USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 7 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.0444) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.0055) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 37:sc= 0.2 USER MOD Single : A 24 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.064) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0.013 (180deg=-0.0226) USER MOD Single : A 28 THR OG1 : rot 94:sc= 0.679 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 3.060 8.995 -1.046 1.00 0.00 N ATOM 26 CA CYS A 2 2.459 7.738 -0.498 1.00 0.00 C ATOM 27 C CYS A 2 1.295 7.270 -1.384 1.00 0.00 C ATOM 28 O CYS A 2 0.778 8.021 -2.191 1.00 0.00 O ATOM 29 CB CYS A 2 1.962 8.102 0.906 1.00 0.00 C ATOM 30 SG CYS A 2 0.468 9.119 0.788 1.00 0.00 S ATOM 0 HA CYS A 2 3.179 6.921 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.751 7.195 1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.738 8.643 1.447 1.00 0.00 H new ATOM 35 N LEU A 3 0.888 6.035 -1.242 1.00 0.00 N ATOM 36 CA LEU A 3 -0.234 5.505 -2.075 1.00 0.00 C ATOM 37 C LEU A 3 -1.592 5.883 -1.465 1.00 0.00 C ATOM 38 O LEU A 3 -1.714 6.016 -0.262 1.00 0.00 O ATOM 39 CB LEU A 3 -0.042 3.987 -2.060 1.00 0.00 C ATOM 40 CG LEU A 3 0.843 3.568 -3.239 1.00 0.00 C ATOM 41 CD1 LEU A 3 2.150 4.367 -3.224 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.162 2.074 -3.132 1.00 0.00 C ATOM 0 H LEU A 3 1.286 5.367 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.226 5.915 -3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.416 3.678 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.009 3.488 -2.123 1.00 0.00 H new ATOM 0 HG LEU A 3 0.312 3.766 -4.170 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.772 4.062 -4.065 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.927 5.431 -3.304 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.682 4.177 -2.292 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.791 1.775 -3.970 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.687 1.880 -2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.235 1.502 -3.153 1.00 0.00 H new ATOM 54 N PRO A 4 -2.574 6.039 -2.325 1.00 0.00 N ATOM 55 CA PRO A 4 -3.941 6.402 -1.869 1.00 0.00 C ATOM 56 C PRO A 4 -4.612 5.212 -1.169 1.00 0.00 C ATOM 57 O PRO A 4 -4.181 4.082 -1.315 1.00 0.00 O ATOM 58 CB PRO A 4 -4.670 6.753 -3.165 1.00 0.00 C ATOM 59 CG PRO A 4 -3.938 6.011 -4.236 1.00 0.00 C ATOM 60 CD PRO A 4 -2.504 5.894 -3.787 1.00 0.00 C ATOM 0 HA PRO A 4 -3.947 7.218 -1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.717 6.453 -3.122 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.654 7.827 -3.348 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.376 5.025 -4.391 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.003 6.541 -5.186 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.074 4.934 -4.072 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.881 6.668 -4.235 1.00 0.00 H new ATOM 68 N PRO A 5 -5.652 5.507 -0.426 1.00 0.00 N ATOM 69 CA PRO A 5 -6.391 4.447 0.306 1.00 0.00 C ATOM 70 C PRO A 5 -7.205 3.582 -0.667 1.00 0.00 C ATOM 71 O PRO A 5 -8.157 4.042 -1.270 1.00 0.00 O ATOM 72 CB PRO A 5 -7.304 5.233 1.247 1.00 0.00 C ATOM 73 CG PRO A 5 -7.481 6.568 0.596 1.00 0.00 C ATOM 74 CD PRO A 5 -6.231 6.839 -0.201 1.00 0.00 C ATOM 0 HA PRO A 5 -5.736 3.756 0.837 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.261 4.729 1.379 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.858 5.333 2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.358 6.568 -0.051 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.637 7.345 1.345 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.459 7.338 -1.143 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.543 7.485 0.344 1.00 0.00 H new ATOM 82 N GLY A 6 -6.831 2.335 -0.823 1.00 0.00 N ATOM 83 CA GLY A 6 -7.573 1.433 -1.756 1.00 0.00 C ATOM 84 C GLY A 6 -6.587 0.631 -2.621 1.00 0.00 C ATOM 85 O GLY A 6 -6.920 -0.423 -3.126 1.00 0.00 O ATOM 0 H GLY A 6 -6.042 1.903 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.206 0.752 -1.187 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.232 2.022 -2.394 1.00 0.00 H new ATOM 89 N LYS A 7 -5.379 1.119 -2.799 1.00 0.00 N ATOM 90 CA LYS A 7 -4.379 0.380 -3.637 1.00 0.00 C ATOM 91 C LYS A 7 -3.957 -0.924 -2.942 1.00 0.00 C ATOM 92 O LYS A 7 -3.852 -0.969 -1.735 1.00 0.00 O ATOM 93 CB LYS A 7 -3.181 1.326 -3.768 1.00 0.00 C ATOM 94 CG LYS A 7 -3.552 2.514 -4.661 1.00 0.00 C ATOM 95 CD LYS A 7 -3.685 2.048 -6.114 1.00 0.00 C ATOM 96 CE LYS A 7 -5.170 1.930 -6.485 1.00 0.00 C ATOM 97 NZ LYS A 7 -5.622 3.325 -6.757 1.00 0.00 N ATOM 0 H LYS A 7 -5.044 1.996 -2.400 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.788 0.105 -4.609 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.877 1.681 -2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.330 0.793 -4.192 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.490 2.956 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.789 3.289 -4.586 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.189 2.754 -6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.190 1.086 -6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.307 1.295 -7.360 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.743 1.482 -5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.575 3.464 -6.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.963 3.996 -6.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.644 3.489 -7.784 1.00 0.00 H new ATOM 111 N PRO A 8 -3.731 -1.948 -3.734 1.00 0.00 N ATOM 112 CA PRO A 8 -3.321 -3.266 -3.176 1.00 0.00 C ATOM 113 C PRO A 8 -1.867 -3.228 -2.682 1.00 0.00 C ATOM 114 O PRO A 8 -1.027 -2.553 -3.250 1.00 0.00 O ATOM 115 CB PRO A 8 -3.469 -4.218 -4.361 1.00 0.00 C ATOM 116 CG PRO A 8 -3.337 -3.353 -5.574 1.00 0.00 C ATOM 117 CD PRO A 8 -3.835 -1.980 -5.199 1.00 0.00 C ATOM 0 HA PRO A 8 -3.918 -3.564 -2.314 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.702 -4.992 -4.343 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.434 -4.725 -4.341 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.299 -3.309 -5.904 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.918 -3.760 -6.402 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.231 -1.198 -5.659 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.862 -1.825 -5.529 1.00 0.00 H new ATOM 125 N CYS A 9 -1.568 -3.956 -1.633 1.00 0.00 N ATOM 126 CA CYS A 9 -0.169 -3.975 -1.096 1.00 0.00 C ATOM 127 C CYS A 9 0.259 -5.406 -0.747 1.00 0.00 C ATOM 128 O CYS A 9 -0.561 -6.256 -0.451 1.00 0.00 O ATOM 129 CB CYS A 9 -0.193 -3.105 0.166 1.00 0.00 C ATOM 130 SG CYS A 9 -1.560 -3.606 1.249 1.00 0.00 S ATOM 0 H CYS A 9 -2.233 -4.539 -1.124 1.00 0.00 H new ATOM 0 HA CYS A 9 0.543 -3.600 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.754 -3.197 0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.303 -2.056 -0.109 1.00 0.00 H new ATOM 135 N TYR A 10 1.541 -5.669 -0.778 1.00 0.00 N ATOM 136 CA TYR A 10 2.045 -7.037 -0.447 1.00 0.00 C ATOM 137 C TYR A 10 2.881 -6.997 0.840 1.00 0.00 C ATOM 138 O TYR A 10 3.129 -5.945 1.399 1.00 0.00 O ATOM 139 CB TYR A 10 2.915 -7.443 -1.638 1.00 0.00 C ATOM 140 CG TYR A 10 2.042 -7.995 -2.745 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.268 -7.130 -3.529 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.015 -9.373 -2.991 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.465 -7.644 -4.553 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.213 -9.886 -4.015 1.00 0.00 C ATOM 145 CZ TYR A 10 0.437 -9.022 -4.796 1.00 0.00 C ATOM 146 OH TYR A 10 -0.353 -9.529 -5.809 1.00 0.00 O ATOM 0 H TYR A 10 2.264 -4.991 -1.020 1.00 0.00 H new ATOM 0 HA TYR A 10 1.233 -7.744 -0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.477 -6.582 -2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.644 -8.192 -1.329 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.291 -6.066 -3.343 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.614 -10.040 -2.389 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.133 -6.977 -5.156 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.192 -10.949 -4.203 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.255 -10.504 -5.843 1.00 0.00 H new ATOM 156 N GLY A 11 3.311 -8.141 1.312 1.00 0.00 N ATOM 157 CA GLY A 11 4.125 -8.181 2.566 1.00 0.00 C ATOM 158 C GLY A 11 5.583 -8.518 2.240 1.00 0.00 C ATOM 159 O GLY A 11 6.496 -7.893 2.749 1.00 0.00 O ATOM 0 H GLY A 11 3.133 -9.049 0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.072 -7.218 3.074 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.716 -8.925 3.250 1.00 0.00 H new ATOM 163 N ALA A 12 5.815 -9.503 1.406 1.00 0.00 N ATOM 164 CA ALA A 12 7.224 -9.882 1.063 1.00 0.00 C ATOM 165 C ALA A 12 7.688 -9.193 -0.231 1.00 0.00 C ATOM 166 O ALA A 12 8.572 -9.675 -0.914 1.00 0.00 O ATOM 167 CB ALA A 12 7.193 -11.402 0.883 1.00 0.00 C ATOM 0 H ALA A 12 5.093 -10.060 0.949 1.00 0.00 H new ATOM 0 HA ALA A 12 7.924 -9.572 1.839 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.191 -11.759 0.629 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.865 -11.872 1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.501 -11.659 0.081 1.00 0.00 H new ATOM 173 N THR A 13 7.111 -8.061 -0.563 1.00 0.00 N ATOM 174 CA THR A 13 7.526 -7.333 -1.805 1.00 0.00 C ATOM 175 C THR A 13 6.825 -5.966 -1.880 1.00 0.00 C ATOM 176 O THR A 13 6.017 -5.711 -2.756 1.00 0.00 O ATOM 177 CB THR A 13 7.115 -8.243 -2.979 1.00 0.00 C ATOM 178 OG1 THR A 13 7.548 -7.665 -4.206 1.00 0.00 O ATOM 179 CG2 THR A 13 5.593 -8.420 -3.003 1.00 0.00 C ATOM 0 H THR A 13 6.370 -7.610 -0.027 1.00 0.00 H new ATOM 0 HA THR A 13 8.597 -7.132 -1.825 1.00 0.00 H new ATOM 0 HB THR A 13 7.583 -9.219 -2.851 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.287 -8.246 -4.951 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.315 -9.065 -3.837 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.265 -8.874 -2.068 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.115 -7.447 -3.121 1.00 0.00 H new ATOM 187 N GLN A 14 7.144 -5.081 -0.972 1.00 0.00 N ATOM 188 CA GLN A 14 6.513 -3.726 -0.985 1.00 0.00 C ATOM 189 C GLN A 14 7.596 -2.644 -0.883 1.00 0.00 C ATOM 190 O GLN A 14 8.015 -2.269 0.195 1.00 0.00 O ATOM 191 CB GLN A 14 5.588 -3.691 0.236 1.00 0.00 C ATOM 192 CG GLN A 14 4.233 -3.093 -0.168 1.00 0.00 C ATOM 193 CD GLN A 14 3.625 -2.334 1.013 1.00 0.00 C ATOM 194 OE1 GLN A 14 3.559 -2.846 2.113 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.165 -1.125 0.830 1.00 0.00 N ATOM 0 H GLN A 14 7.815 -5.238 -0.220 1.00 0.00 H new ATOM 0 HA GLN A 14 5.960 -3.538 -1.905 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.451 -4.698 0.631 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.038 -3.096 1.030 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.361 -2.421 -1.016 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.557 -3.886 -0.489 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.219 -0.693 -0.092 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.752 -0.613 1.609 1.00 0.00 H new ATOM 204 N LYS A 15 8.049 -2.142 -2.006 1.00 0.00 N ATOM 205 CA LYS A 15 9.108 -1.080 -1.989 1.00 0.00 C ATOM 206 C LYS A 15 8.477 0.321 -1.963 1.00 0.00 C ATOM 207 O LYS A 15 9.088 1.293 -2.367 1.00 0.00 O ATOM 208 CB LYS A 15 9.913 -1.293 -3.281 1.00 0.00 C ATOM 209 CG LYS A 15 9.041 -0.970 -4.503 1.00 0.00 C ATOM 210 CD LYS A 15 9.330 -1.976 -5.622 1.00 0.00 C ATOM 211 CE LYS A 15 10.013 -1.262 -6.794 1.00 0.00 C ATOM 212 NZ LYS A 15 8.903 -0.675 -7.598 1.00 0.00 N ATOM 0 H LYS A 15 7.732 -2.421 -2.935 1.00 0.00 H new ATOM 0 HA LYS A 15 9.738 -1.149 -1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.798 -0.656 -3.277 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.262 -2.324 -3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.986 -1.008 -4.230 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.244 0.043 -4.850 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.969 -2.776 -5.249 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.402 -2.439 -5.957 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.694 -0.488 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.604 -1.959 -7.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.297 -0.171 -8.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.274 -1.435 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.362 -0.010 -7.009 1.00 0.00 H new ATOM 226 N ILE A 16 7.259 0.429 -1.493 1.00 0.00 N ATOM 227 CA ILE A 16 6.584 1.756 -1.444 1.00 0.00 C ATOM 228 C ILE A 16 5.882 1.951 -0.089 1.00 0.00 C ATOM 229 O ILE A 16 5.139 1.094 0.352 1.00 0.00 O ATOM 230 CB ILE A 16 5.575 1.722 -2.600 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.865 3.074 -2.712 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.531 0.623 -2.364 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.849 4.148 -3.184 1.00 0.00 C ATOM 0 H ILE A 16 6.703 -0.350 -1.140 1.00 0.00 H new ATOM 0 HA ILE A 16 7.282 2.587 -1.544 1.00 0.00 H new ATOM 0 HB ILE A 16 6.114 1.513 -3.524 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.033 3.000 -3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.445 3.354 -1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.822 0.611 -3.192 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.029 -0.344 -2.299 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.999 0.821 -1.433 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.334 5.105 -3.260 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.667 4.232 -2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.248 3.872 -4.160 1.00 0.00 H new ATOM 245 N PRO A 17 6.144 3.078 0.531 1.00 0.00 N ATOM 246 CA PRO A 17 5.532 3.383 1.845 1.00 0.00 C ATOM 247 C PRO A 17 4.099 3.899 1.657 1.00 0.00 C ATOM 248 O PRO A 17 3.885 5.052 1.329 1.00 0.00 O ATOM 249 CB PRO A 17 6.432 4.476 2.412 1.00 0.00 C ATOM 250 CG PRO A 17 7.056 5.138 1.220 1.00 0.00 C ATOM 251 CD PRO A 17 7.028 4.157 0.075 1.00 0.00 C ATOM 0 HA PRO A 17 5.461 2.514 2.499 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.858 5.190 3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.192 4.056 3.071 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.510 6.045 0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.081 5.435 1.442 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.649 4.621 -0.835 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.027 3.782 -0.150 1.00 0.00 H new ATOM 259 N CYS A 18 3.118 3.056 1.863 1.00 0.00 N ATOM 260 CA CYS A 18 1.698 3.505 1.700 1.00 0.00 C ATOM 261 C CYS A 18 1.362 4.559 2.761 1.00 0.00 C ATOM 262 O CYS A 18 1.941 4.573 3.834 1.00 0.00 O ATOM 263 CB CYS A 18 0.848 2.250 1.905 1.00 0.00 C ATOM 264 SG CYS A 18 0.466 1.509 0.300 1.00 0.00 S ATOM 0 H CYS A 18 3.236 2.080 2.136 1.00 0.00 H new ATOM 0 HA CYS A 18 1.518 3.956 0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.383 1.534 2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.074 2.504 2.429 1.00 0.00 H new ATOM 269 N CYS A 19 0.434 5.437 2.476 1.00 0.00 N ATOM 270 CA CYS A 19 0.066 6.485 3.482 1.00 0.00 C ATOM 271 C CYS A 19 -0.509 5.819 4.739 1.00 0.00 C ATOM 272 O CYS A 19 -0.155 6.168 5.851 1.00 0.00 O ATOM 273 CB CYS A 19 -0.981 7.368 2.796 1.00 0.00 C ATOM 274 SG CYS A 19 -0.336 9.054 2.641 1.00 0.00 S ATOM 0 H CYS A 19 -0.083 5.476 1.597 1.00 0.00 H new ATOM 0 HA CYS A 19 0.926 7.074 3.799 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.223 6.967 1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.905 7.372 3.374 1.00 0.00 H new ATOM 279 N GLY A 20 -1.379 4.851 4.572 1.00 0.00 N ATOM 280 CA GLY A 20 -1.962 4.147 5.751 1.00 0.00 C ATOM 281 C GLY A 20 -1.177 2.858 6.004 1.00 0.00 C ATOM 282 O GLY A 20 0.029 2.881 6.172 1.00 0.00 O ATOM 0 H GLY A 20 -1.709 4.520 3.666 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.922 4.790 6.630 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.012 3.918 5.571 1.00 0.00 H new ATOM 286 N VAL A 21 -1.848 1.732 6.026 1.00 0.00 N ATOM 287 CA VAL A 21 -1.141 0.433 6.263 1.00 0.00 C ATOM 288 C VAL A 21 -1.696 -0.640 5.316 1.00 0.00 C ATOM 289 O VAL A 21 -2.645 -0.410 4.593 1.00 0.00 O ATOM 290 CB VAL A 21 -1.423 0.044 7.725 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.250 -0.777 8.266 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.598 1.295 8.597 1.00 0.00 C ATOM 0 H VAL A 21 -2.856 1.656 5.890 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.070 0.522 6.079 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.342 -0.541 7.756 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.447 -1.054 9.302 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.130 -1.679 7.666 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.663 -0.184 8.216 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.796 0.996 9.626 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.688 1.893 8.562 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.435 1.885 8.223 1.00 0.00 H new ATOM 302 N CYS A 22 -1.110 -1.809 5.322 1.00 0.00 N ATOM 303 CA CYS A 22 -1.599 -2.904 4.428 1.00 0.00 C ATOM 304 C CYS A 22 -2.594 -3.800 5.179 1.00 0.00 C ATOM 305 O CYS A 22 -2.223 -4.557 6.057 1.00 0.00 O ATOM 306 CB CYS A 22 -0.338 -3.687 4.033 1.00 0.00 C ATOM 307 SG CYS A 22 -0.708 -4.794 2.643 1.00 0.00 S ATOM 0 H CYS A 22 -0.312 -2.054 5.908 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.126 -2.523 3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.458 -2.996 3.757 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.023 -4.265 4.884 1.00 0.00 H new ATOM 312 N SER A 23 -3.857 -3.718 4.830 1.00 0.00 N ATOM 313 CA SER A 23 -4.895 -4.558 5.506 1.00 0.00 C ATOM 314 C SER A 23 -5.701 -5.311 4.446 1.00 0.00 C ATOM 315 O SER A 23 -6.192 -4.719 3.502 1.00 0.00 O ATOM 316 CB SER A 23 -5.786 -3.572 6.272 1.00 0.00 C ATOM 317 OG SER A 23 -6.171 -2.508 5.410 1.00 0.00 O ATOM 0 H SER A 23 -4.214 -3.101 4.101 1.00 0.00 H new ATOM 0 HA SER A 23 -4.463 -5.300 6.178 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.670 -4.084 6.651 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.251 -3.178 7.136 1.00 0.00 H new ATOM 0 HG SER A 23 -6.323 -2.857 4.507 1.00 0.00 H new ATOM 323 N HIS A 24 -5.823 -6.613 4.579 1.00 0.00 N ATOM 324 CA HIS A 24 -6.578 -7.413 3.560 1.00 0.00 C ATOM 325 C HIS A 24 -5.946 -7.195 2.173 1.00 0.00 C ATOM 326 O HIS A 24 -6.630 -7.166 1.166 1.00 0.00 O ATOM 327 CB HIS A 24 -8.015 -6.871 3.606 1.00 0.00 C ATOM 328 CG HIS A 24 -8.998 -8.001 3.434 1.00 0.00 C ATOM 329 ND1 HIS A 24 -10.336 -7.874 3.774 1.00 0.00 N ATOM 330 CD2 HIS A 24 -8.855 -9.282 2.956 1.00 0.00 C ATOM 331 CE1 HIS A 24 -10.938 -9.046 3.502 1.00 0.00 C ATOM 332 NE2 HIS A 24 -10.082 -9.938 3.001 1.00 0.00 N ATOM 0 H HIS A 24 -5.432 -7.155 5.349 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.556 -8.484 3.759 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.192 -6.366 4.556 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.158 -6.130 2.819 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.931 -9.714 2.600 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.987 -9.241 3.669 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.283 -10.895 2.713 1.00 0.00 H new ATOM 340 N ASN A 25 -4.638 -7.030 2.131 1.00 0.00 N ATOM 341 CA ASN A 25 -3.910 -6.794 0.840 1.00 0.00 C ATOM 342 C ASN A 25 -4.271 -5.419 0.255 1.00 0.00 C ATOM 343 O ASN A 25 -4.178 -5.206 -0.939 1.00 0.00 O ATOM 344 CB ASN A 25 -4.344 -7.925 -0.103 1.00 0.00 C ATOM 345 CG ASN A 25 -3.110 -8.541 -0.767 1.00 0.00 C ATOM 346 OD1 ASN A 25 -2.560 -7.977 -1.694 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.649 -9.682 -0.331 1.00 0.00 N ATOM 0 H ASN A 25 -4.036 -7.050 2.954 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.830 -6.795 0.985 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.889 -8.687 0.454 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.023 -7.538 -0.863 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.828 -10.101 -0.768 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.110 -10.155 0.446 1.00 0.00 H new ATOM 354 N LYS A 26 -4.667 -4.483 1.088 1.00 0.00 N ATOM 355 CA LYS A 26 -5.028 -3.116 0.589 1.00 0.00 C ATOM 356 C LYS A 26 -4.308 -2.040 1.412 1.00 0.00 C ATOM 357 O LYS A 26 -3.935 -2.266 2.543 1.00 0.00 O ATOM 358 CB LYS A 26 -6.545 -2.981 0.791 1.00 0.00 C ATOM 359 CG LYS A 26 -7.274 -4.251 0.332 1.00 0.00 C ATOM 360 CD LYS A 26 -7.124 -4.458 -1.189 1.00 0.00 C ATOM 361 CE LYS A 26 -7.149 -3.114 -1.932 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.563 -2.645 -1.858 1.00 0.00 N ATOM 0 H LYS A 26 -4.756 -4.608 2.096 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.739 -2.988 -0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.761 -2.793 1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.915 -2.122 0.232 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.873 -5.116 0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.331 -4.181 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.188 -4.976 -1.399 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.930 -5.095 -1.554 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.473 -2.396 -1.468 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.828 -3.232 -2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.686 -1.814 -2.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.198 -3.406 -2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.793 -2.388 -0.877 1.00 0.00 H new ATOM 376 N CYS A 27 -4.129 -0.868 0.855 1.00 0.00 N ATOM 377 CA CYS A 27 -3.444 0.228 1.607 1.00 0.00 C ATOM 378 C CYS A 27 -4.470 1.254 2.084 1.00 0.00 C ATOM 379 O CYS A 27 -5.174 1.846 1.293 1.00 0.00 O ATOM 380 CB CYS A 27 -2.474 0.865 0.608 1.00 0.00 C ATOM 381 SG CYS A 27 -0.862 0.051 0.732 1.00 0.00 S ATOM 0 H CYS A 27 -4.428 -0.623 -0.089 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.924 -0.144 2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.864 0.771 -0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.372 1.931 0.812 1.00 0.00 H new ATOM 386 N THR A 28 -4.560 1.467 3.372 1.00 0.00 N ATOM 387 CA THR A 28 -5.545 2.462 3.906 1.00 0.00 C ATOM 388 C THR A 28 -4.896 3.856 4.008 1.00 0.00 C ATOM 389 O THR A 28 -4.105 4.187 3.138 1.00 0.00 O ATOM 390 CB THR A 28 -5.949 1.929 5.293 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.783 1.547 6.020 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.884 0.726 5.126 1.00 0.00 C ATOM 393 OXT THR A 28 -5.206 4.574 4.947 1.00 0.00 O ATOM 0 H THR A 28 -3.995 0.996 4.079 1.00 0.00 H new ATOM 0 HA THR A 28 -6.413 2.574 3.257 1.00 0.00 H new ATOM 0 HB THR A 28 -6.469 2.711 5.846 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.488 2.294 6.581 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.170 0.349 6.108 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.777 1.032 4.581 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.371 -0.059 4.571 1.00 0.00 H new