USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 Set 1.1: A 14 CYS SG : rot 142:sc= 0.898 USER MOD Set 1.2: A 17 CYS SG : rot -46:sc= -5.93! USER MOD Set 1.3: A 21 ASN : amide:sc= -3.15 K(o=-16,f=-17) USER MOD Set 1.4: A 28 CYS SG : rot -163:sc= -1.48 USER MOD Set 1.5: A 31 CYS SG : rot -94:sc= -5.94! USER MOD Set 2.1: A 11 THR OG1 : rot -24:sc= 0.0726 USER MOD Set 2.2: A 20 GLN : amide:sc=-0.00958 K(o=0.063,f=-0.52) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -121:sc=-0.00391 (180deg=-0.843) USER MOD Single : A 33 THR OG1 : rot 79:sc= -0.956 USER MOD Single : A 35 LYS NZ :NH3+ 160:sc= 0.734 (180deg=0.422) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.137 4.265 7.335 1.00 0.00 N ATOM 109 CA THR A 11 1.897 3.036 7.150 1.00 0.00 C ATOM 110 C THR A 11 1.006 1.809 7.312 1.00 0.00 C ATOM 111 O THR A 11 -0.033 1.868 7.969 1.00 0.00 O ATOM 112 CB THR A 11 3.066 2.942 8.148 1.00 0.00 C ATOM 113 OG1 THR A 11 2.572 3.024 9.490 1.00 0.00 O ATOM 114 CG2 THR A 11 4.075 4.054 7.905 1.00 0.00 C ATOM 0 HA THR A 11 2.296 3.061 6.136 1.00 0.00 H new ATOM 0 HB THR A 11 3.563 1.983 8.002 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.714 3.497 9.494 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.892 3.967 8.622 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.470 3.972 6.893 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.587 5.021 8.026 1.00 0.00 H new ATOM 122 N TRP A 12 1.419 0.700 6.710 1.00 0.00 N ATOM 123 CA TRP A 12 0.658 -0.541 6.788 1.00 0.00 C ATOM 124 C TRP A 12 1.471 -1.636 7.471 1.00 0.00 C ATOM 125 O TRP A 12 2.602 -1.919 7.077 1.00 0.00 O ATOM 126 CB TRP A 12 0.240 -0.997 5.389 1.00 0.00 C ATOM 127 CG TRP A 12 1.365 -0.983 4.399 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.931 0.115 3.817 1.00 0.00 C ATOM 129 CD2 TRP A 12 2.058 -2.120 3.874 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.935 -0.271 2.962 1.00 0.00 N ATOM 131 CE2 TRP A 12 3.033 -1.637 2.979 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.951 -3.499 4.073 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.893 -2.485 2.287 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.805 -4.340 3.385 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.766 -3.831 2.501 1.00 0.00 C ATOM 0 H TRP A 12 2.277 0.635 6.162 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.236 -0.353 7.383 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.168 -2.006 5.450 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.560 -0.351 5.028 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.633 1.137 4.002 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.514 0.358 2.405 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.214 -3.901 4.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.634 -2.095 1.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.731 -5.407 3.531 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.419 -4.514 1.978 1.00 0.00 H new ATOM 146 N ASP A 13 0.887 -2.248 8.495 1.00 0.00 N ATOM 147 CA ASP A 13 1.557 -3.313 9.232 1.00 0.00 C ATOM 148 C ASP A 13 1.545 -4.615 8.437 1.00 0.00 C ATOM 149 O ASP A 13 0.484 -5.169 8.148 1.00 0.00 O ATOM 150 CB ASP A 13 0.886 -3.525 10.590 1.00 0.00 C ATOM 151 CG ASP A 13 -0.477 -4.177 10.466 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.200 -3.863 9.497 1.00 0.00 O ATOM 153 OD2 ASP A 13 -0.821 -5.001 11.338 1.00 0.00 O ATOM 0 H ASP A 13 -0.049 -2.025 8.834 1.00 0.00 H new ATOM 0 HA ASP A 13 2.593 -3.014 9.391 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.527 -4.146 11.216 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.782 -2.564 11.095 1.00 0.00 H new ATOM 158 N CYS A 14 2.732 -5.098 8.084 1.00 0.00 N ATOM 159 CA CYS A 14 2.859 -6.334 7.320 1.00 0.00 C ATOM 160 C CYS A 14 2.271 -7.512 8.091 1.00 0.00 C ATOM 161 O CYS A 14 2.000 -7.411 9.288 1.00 0.00 O ATOM 162 CB CYS A 14 4.328 -6.606 6.992 1.00 0.00 C ATOM 163 SG CYS A 14 4.585 -7.512 5.433 1.00 0.00 S ATOM 0 H CYS A 14 3.620 -4.652 8.315 1.00 0.00 H new ATOM 0 HA CYS A 14 2.302 -6.217 6.390 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.860 -5.656 6.940 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.772 -7.175 7.808 1.00 0.00 H new ATOM 0 HG CYS A 14 5.642 -7.051 4.833 1.00 0.00 H new ATOM 168 N ASP A 15 2.079 -8.629 7.398 1.00 0.00 N ATOM 169 CA ASP A 15 1.525 -9.827 8.016 1.00 0.00 C ATOM 170 C ASP A 15 2.560 -10.948 8.051 1.00 0.00 C ATOM 171 O ASP A 15 2.597 -11.745 8.990 1.00 0.00 O ATOM 172 CB ASP A 15 0.280 -10.290 7.259 1.00 0.00 C ATOM 173 CG ASP A 15 0.611 -10.867 5.897 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.099 -10.107 5.033 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.384 -12.077 5.694 1.00 0.00 O ATOM 0 H ASP A 15 2.299 -8.729 6.407 1.00 0.00 H new ATOM 0 HA ASP A 15 1.246 -9.581 9.041 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.243 -11.041 7.851 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.402 -9.448 7.138 1.00 0.00 H new ATOM 180 N THR A 16 3.398 -11.005 7.022 1.00 0.00 N ATOM 181 CA THR A 16 4.432 -12.028 6.933 1.00 0.00 C ATOM 182 C THR A 16 5.561 -11.756 7.920 1.00 0.00 C ATOM 183 O THR A 16 5.847 -12.576 8.793 1.00 0.00 O ATOM 184 CB THR A 16 5.018 -12.114 5.511 1.00 0.00 C ATOM 185 OG1 THR A 16 3.990 -12.468 4.578 1.00 0.00 O ATOM 186 CG2 THR A 16 6.141 -13.137 5.449 1.00 0.00 C ATOM 0 H THR A 16 3.381 -10.354 6.237 1.00 0.00 H new ATOM 0 HA THR A 16 3.958 -12.978 7.180 1.00 0.00 H new ATOM 0 HB THR A 16 5.424 -11.137 5.250 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.370 -12.519 3.676 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.539 -13.180 4.435 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.935 -12.848 6.138 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.756 -14.117 5.729 1.00 0.00 H new ATOM 194 N CYS A 17 6.201 -10.601 7.776 1.00 0.00 N ATOM 195 CA CYS A 17 7.300 -10.220 8.655 1.00 0.00 C ATOM 196 C CYS A 17 6.811 -9.296 9.767 1.00 0.00 C ATOM 197 O CYS A 17 7.456 -9.165 10.809 1.00 0.00 O ATOM 198 CB CYS A 17 8.406 -9.531 7.854 1.00 0.00 C ATOM 199 SG CYS A 17 7.938 -7.901 7.189 1.00 0.00 S ATOM 0 H CYS A 17 5.977 -9.912 7.058 1.00 0.00 H new ATOM 0 HA CYS A 17 7.701 -11.126 9.109 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.282 -9.413 8.492 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.698 -10.178 7.027 1.00 0.00 H new ATOM 0 HG CYS A 17 6.757 -7.975 6.650 1.00 0.00 H new ATOM 204 N LEU A 18 5.669 -8.657 9.539 1.00 0.00 N ATOM 205 CA LEU A 18 5.093 -7.746 10.522 1.00 0.00 C ATOM 206 C LEU A 18 5.958 -6.500 10.682 1.00 0.00 C ATOM 207 O LEU A 18 6.188 -6.029 11.796 1.00 0.00 O ATOM 208 CB LEU A 18 4.938 -8.450 11.871 1.00 0.00 C ATOM 209 CG LEU A 18 4.234 -9.806 11.843 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.559 -10.603 13.097 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.730 -9.623 11.701 1.00 0.00 C ATOM 0 H LEU A 18 5.124 -8.753 8.682 1.00 0.00 H new ATOM 0 HA LEU A 18 4.110 -7.440 10.164 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.929 -8.587 12.303 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.387 -7.791 12.541 1.00 0.00 H new ATOM 0 HG LEU A 18 4.596 -10.363 10.979 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.049 -11.565 13.059 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.635 -10.765 13.156 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.226 -10.050 13.976 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.245 -10.599 11.683 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.352 -9.046 12.545 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.514 -9.093 10.773 1.00 0.00 H new ATOM 223 N VAL A 19 6.435 -5.968 9.560 1.00 0.00 N ATOM 224 CA VAL A 19 7.272 -4.775 9.575 1.00 0.00 C ATOM 225 C VAL A 19 6.479 -3.542 9.157 1.00 0.00 C ATOM 226 O VAL A 19 5.573 -3.627 8.327 1.00 0.00 O ATOM 227 CB VAL A 19 8.488 -4.930 8.642 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.062 -4.819 7.186 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.551 -3.895 8.977 1.00 0.00 C ATOM 0 H VAL A 19 6.255 -6.345 8.629 1.00 0.00 H new ATOM 0 HA VAL A 19 7.623 -4.648 10.599 1.00 0.00 H new ATOM 0 HB VAL A 19 8.918 -5.920 8.794 1.00 0.00 H new ATOM 0 HG11 VAL A 19 8.934 -4.931 6.542 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.339 -5.602 6.958 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.607 -3.844 7.013 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.403 -4.019 8.308 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.136 -2.895 8.855 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.877 -4.029 10.008 1.00 0.00 H new ATOM 239 N GLN A 20 6.826 -2.397 9.736 1.00 0.00 N ATOM 240 CA GLN A 20 6.146 -1.146 9.422 1.00 0.00 C ATOM 241 C GLN A 20 6.779 -0.471 8.211 1.00 0.00 C ATOM 242 O GLN A 20 7.926 -0.028 8.264 1.00 0.00 O ATOM 243 CB GLN A 20 6.187 -0.203 10.626 1.00 0.00 C ATOM 244 CG GLN A 20 5.213 0.959 10.522 1.00 0.00 C ATOM 245 CD GLN A 20 5.451 2.017 11.582 1.00 0.00 C ATOM 246 OE1 GLN A 20 6.594 2.356 11.890 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.371 2.545 12.145 1.00 0.00 N ATOM 0 H GLN A 20 7.573 -2.310 10.425 1.00 0.00 H new ATOM 0 HA GLN A 20 5.107 -1.376 9.184 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.967 -0.771 11.530 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.198 0.190 10.735 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.299 1.413 9.535 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.194 0.583 10.612 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.443 2.234 11.859 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.469 3.262 12.864 1.00 0.00 H new ATOM 256 N ASN A 21 6.025 -0.396 7.119 1.00 0.00 N ATOM 257 CA ASN A 21 6.513 0.225 5.893 1.00 0.00 C ATOM 258 C ASN A 21 5.681 1.454 5.537 1.00 0.00 C ATOM 259 O ASN A 21 4.581 1.644 6.055 1.00 0.00 O ATOM 260 CB ASN A 21 6.480 -0.779 4.740 1.00 0.00 C ATOM 261 CG ASN A 21 6.952 -2.158 5.159 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.149 -2.446 5.146 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.012 -3.017 5.535 1.00 0.00 N ATOM 0 H ASN A 21 5.073 -0.758 7.058 1.00 0.00 H new ATOM 0 HA ASN A 21 7.543 0.542 6.060 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.464 -0.848 4.352 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.108 -0.415 3.927 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.270 -3.959 5.829 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.032 -2.735 5.530 1.00 0.00 H new ATOM 270 N LYS A 22 6.215 2.285 4.648 1.00 0.00 N ATOM 271 CA LYS A 22 5.523 3.495 4.220 1.00 0.00 C ATOM 272 C LYS A 22 4.366 3.157 3.284 1.00 0.00 C ATOM 273 O LYS A 22 4.404 2.178 2.539 1.00 0.00 O ATOM 274 CB LYS A 22 6.498 4.444 3.521 1.00 0.00 C ATOM 275 CG LYS A 22 7.325 5.282 4.481 1.00 0.00 C ATOM 276 CD LYS A 22 8.340 4.433 5.228 1.00 0.00 C ATOM 277 CE LYS A 22 8.899 5.168 6.437 1.00 0.00 C ATOM 278 NZ LYS A 22 9.532 4.234 7.410 1.00 0.00 N ATOM 0 H LYS A 22 7.125 2.142 4.210 1.00 0.00 H new ATOM 0 HA LYS A 22 5.120 3.986 5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.169 3.862 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.937 5.108 2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.842 6.067 3.928 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.666 5.776 5.195 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.871 3.503 5.551 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.155 4.163 4.556 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.634 5.902 6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.098 5.718 6.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.901 4.773 8.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.825 3.549 7.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.313 3.727 6.947 1.00 0.00 H new ATOM 292 N PRO A 23 3.313 3.987 3.320 1.00 0.00 N ATOM 293 CA PRO A 23 2.127 3.798 2.479 1.00 0.00 C ATOM 294 C PRO A 23 2.412 4.066 1.005 1.00 0.00 C ATOM 295 O PRO A 23 1.556 3.849 0.149 1.00 0.00 O ATOM 296 CB PRO A 23 1.136 4.828 3.028 1.00 0.00 C ATOM 297 CG PRO A 23 1.988 5.883 3.643 1.00 0.00 C ATOM 298 CD PRO A 23 3.200 5.175 4.183 1.00 0.00 C ATOM 0 HA PRO A 23 1.761 2.772 2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.510 5.237 2.235 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.467 4.381 3.763 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.271 6.634 2.906 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.453 6.402 4.438 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.091 5.801 4.124 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.072 4.901 5.230 1.00 0.00 H new ATOM 306 N GLU A 24 3.621 4.538 0.717 1.00 0.00 N ATOM 307 CA GLU A 24 4.018 4.835 -0.654 1.00 0.00 C ATOM 308 C GLU A 24 4.507 3.576 -1.364 1.00 0.00 C ATOM 309 O GLU A 24 4.158 3.325 -2.517 1.00 0.00 O ATOM 310 CB GLU A 24 5.114 5.903 -0.672 1.00 0.00 C ATOM 311 CG GLU A 24 6.419 5.446 -0.042 1.00 0.00 C ATOM 312 CD GLU A 24 7.322 6.604 0.335 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.969 7.352 1.270 1.00 0.00 O ATOM 314 OE2 GLU A 24 8.383 6.761 -0.306 1.00 0.00 O ATOM 0 H GLU A 24 4.342 4.723 1.415 1.00 0.00 H new ATOM 0 HA GLU A 24 3.144 5.214 -1.184 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.303 6.201 -1.703 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.756 6.788 -0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.201 4.855 0.848 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.945 4.792 -0.738 1.00 0.00 H new ATOM 321 N ALA A 25 5.319 2.788 -0.666 1.00 0.00 N ATOM 322 CA ALA A 25 5.856 1.555 -1.228 1.00 0.00 C ATOM 323 C ALA A 25 4.736 0.589 -1.601 1.00 0.00 C ATOM 324 O ALA A 25 3.777 0.415 -0.848 1.00 0.00 O ATOM 325 CB ALA A 25 6.814 0.900 -0.244 1.00 0.00 C ATOM 0 H ALA A 25 5.619 2.982 0.289 1.00 0.00 H new ATOM 0 HA ALA A 25 6.402 1.806 -2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.207 -0.020 -0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.637 1.581 -0.029 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.284 0.669 0.680 1.00 0.00 H new ATOM 331 N ILE A 26 4.864 -0.036 -2.767 1.00 0.00 N ATOM 332 CA ILE A 26 3.863 -0.984 -3.239 1.00 0.00 C ATOM 333 C ILE A 26 4.049 -2.350 -2.586 1.00 0.00 C ATOM 334 O ILE A 26 3.087 -3.092 -2.387 1.00 0.00 O ATOM 335 CB ILE A 26 3.919 -1.147 -4.769 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.222 -1.833 -5.184 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.786 0.207 -5.451 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.115 -3.340 -5.257 1.00 0.00 C ATOM 0 H ILE A 26 5.651 0.097 -3.402 1.00 0.00 H new ATOM 0 HA ILE A 26 2.890 -0.580 -2.961 1.00 0.00 H new ATOM 0 HB ILE A 26 3.085 -1.774 -5.083 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.530 -1.451 -6.157 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.005 -1.566 -4.475 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.827 0.075 -6.532 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.833 0.660 -5.177 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.602 0.856 -5.133 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.076 -3.759 -5.557 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.837 -3.733 -4.279 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.355 -3.616 -5.988 1.00 0.00 H new ATOM 350 N LYS A 27 5.294 -2.676 -2.254 1.00 0.00 N ATOM 351 CA LYS A 27 5.608 -3.951 -1.620 1.00 0.00 C ATOM 352 C LYS A 27 6.410 -3.740 -0.340 1.00 0.00 C ATOM 353 O LYS A 27 6.790 -2.615 -0.012 1.00 0.00 O ATOM 354 CB LYS A 27 6.392 -4.843 -2.585 1.00 0.00 C ATOM 355 CG LYS A 27 7.773 -4.307 -2.923 1.00 0.00 C ATOM 356 CD LYS A 27 8.662 -5.389 -3.514 1.00 0.00 C ATOM 357 CE LYS A 27 8.332 -5.644 -4.977 1.00 0.00 C ATOM 358 NZ LYS A 27 7.238 -6.643 -5.133 1.00 0.00 N ATOM 0 H LYS A 27 6.102 -2.074 -2.414 1.00 0.00 H new ATOM 0 HA LYS A 27 4.669 -4.441 -1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.494 -5.836 -2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.821 -4.958 -3.506 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.681 -3.483 -3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.238 -3.904 -2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.707 -5.093 -3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.540 -6.312 -2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.039 -4.708 -5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.224 -5.998 -5.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.582 -7.450 -5.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.935 -6.975 -4.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.432 -6.202 -5.621 1.00 0.00 H new ATOM 372 N CYS A 28 6.666 -4.828 0.379 1.00 0.00 N ATOM 373 CA CYS A 28 7.424 -4.762 1.622 1.00 0.00 C ATOM 374 C CYS A 28 8.923 -4.699 1.343 1.00 0.00 C ATOM 375 O CYS A 28 9.363 -4.896 0.211 1.00 0.00 O ATOM 376 CB CYS A 28 7.108 -5.974 2.501 1.00 0.00 C ATOM 377 SG CYS A 28 7.563 -5.762 4.252 1.00 0.00 S ATOM 0 H CYS A 28 6.359 -5.766 0.122 1.00 0.00 H new ATOM 0 HA CYS A 28 7.132 -3.853 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.041 -6.187 2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.631 -6.844 2.104 1.00 0.00 H new ATOM 0 HG CYS A 28 7.607 -6.924 4.833 1.00 0.00 H new ATOM 382 N VAL A 29 9.702 -4.423 2.384 1.00 0.00 N ATOM 383 CA VAL A 29 11.151 -4.336 2.252 1.00 0.00 C ATOM 384 C VAL A 29 11.837 -5.518 2.928 1.00 0.00 C ATOM 385 O VAL A 29 12.886 -5.980 2.479 1.00 0.00 O ATOM 386 CB VAL A 29 11.692 -3.027 2.859 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.372 -2.955 4.344 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.190 -2.909 2.621 1.00 0.00 C ATOM 0 H VAL A 29 9.354 -4.256 3.328 1.00 0.00 H new ATOM 0 HA VAL A 29 11.373 -4.353 1.185 1.00 0.00 H new ATOM 0 HB VAL A 29 11.202 -2.188 2.365 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.762 -2.024 4.755 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.292 -2.990 4.486 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.833 -3.799 4.857 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.555 -1.979 3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.700 -3.752 3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.389 -2.911 1.549 1.00 0.00 H new ATOM 398 N ALA A 30 11.237 -6.003 4.010 1.00 0.00 N ATOM 399 CA ALA A 30 11.789 -7.134 4.746 1.00 0.00 C ATOM 400 C ALA A 30 11.515 -8.447 4.022 1.00 0.00 C ATOM 401 O ALA A 30 12.442 -9.143 3.605 1.00 0.00 O ATOM 402 CB ALA A 30 11.215 -7.177 6.155 1.00 0.00 C ATOM 0 H ALA A 30 10.369 -5.631 4.396 1.00 0.00 H new ATOM 0 HA ALA A 30 12.869 -7.002 4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.636 -8.026 6.693 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.467 -6.255 6.679 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.131 -7.281 6.103 1.00 0.00 H new ATOM 408 N CYS A 31 10.238 -8.782 3.876 1.00 0.00 N ATOM 409 CA CYS A 31 9.842 -10.013 3.202 1.00 0.00 C ATOM 410 C CYS A 31 9.550 -9.757 1.727 1.00 0.00 C ATOM 411 O CYS A 31 9.168 -10.667 0.992 1.00 0.00 O ATOM 412 CB CYS A 31 8.609 -10.615 3.879 1.00 0.00 C ATOM 413 SG CYS A 31 7.128 -9.556 3.806 1.00 0.00 S ATOM 0 H CYS A 31 9.459 -8.218 4.216 1.00 0.00 H new ATOM 0 HA CYS A 31 10.670 -10.719 3.273 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.381 -11.572 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.845 -10.820 4.923 1.00 0.00 H new ATOM 0 HG CYS A 31 7.053 -8.840 4.888 1.00 0.00 H new ATOM 418 N GLU A 32 9.736 -8.511 1.300 1.00 0.00 N ATOM 419 CA GLU A 32 9.492 -8.135 -0.087 1.00 0.00 C ATOM 420 C GLU A 32 8.165 -8.704 -0.580 1.00 0.00 C ATOM 421 O GLU A 32 8.015 -9.030 -1.759 1.00 0.00 O ATOM 422 CB GLU A 32 10.634 -8.627 -0.980 1.00 0.00 C ATOM 423 CG GLU A 32 10.664 -10.136 -1.154 1.00 0.00 C ATOM 424 CD GLU A 32 11.614 -10.578 -2.250 1.00 0.00 C ATOM 425 OE1 GLU A 32 12.837 -10.391 -2.084 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.134 -11.111 -3.272 1.00 0.00 O ATOM 0 H GLU A 32 10.055 -7.746 1.895 1.00 0.00 H new ATOM 0 HA GLU A 32 9.442 -7.047 -0.139 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.545 -8.158 -1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.583 -8.300 -0.555 1.00 0.00 H new ATOM 0 HG2 GLU A 32 10.959 -10.601 -0.213 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.660 -10.492 -1.384 1.00 0.00 H new ATOM 433 N THR A 33 7.204 -8.823 0.330 1.00 0.00 N ATOM 434 CA THR A 33 5.890 -9.354 -0.010 1.00 0.00 C ATOM 435 C THR A 33 5.022 -8.291 -0.675 1.00 0.00 C ATOM 436 O THR A 33 5.033 -7.120 -0.296 1.00 0.00 O ATOM 437 CB THR A 33 5.160 -9.889 1.236 1.00 0.00 C ATOM 438 OG1 THR A 33 4.017 -10.656 0.843 1.00 0.00 O ATOM 439 CG2 THR A 33 4.724 -8.747 2.141 1.00 0.00 C ATOM 0 H THR A 33 7.311 -8.559 1.309 1.00 0.00 H new ATOM 0 HA THR A 33 6.053 -10.176 -0.708 1.00 0.00 H new ATOM 0 HB THR A 33 5.851 -10.525 1.789 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.304 -11.549 0.560 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.211 -9.150 3.014 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.600 -8.183 2.463 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.049 -8.088 1.595 1.00 0.00 H new ATOM 447 N PRO A 34 4.251 -8.706 -1.691 1.00 0.00 N ATOM 448 CA PRO A 34 3.362 -7.804 -2.429 1.00 0.00 C ATOM 449 C PRO A 34 2.176 -7.343 -1.589 1.00 0.00 C ATOM 450 O PRO A 34 1.460 -8.158 -1.006 1.00 0.00 O ATOM 451 CB PRO A 34 2.883 -8.662 -3.604 1.00 0.00 C ATOM 452 CG PRO A 34 3.001 -10.066 -3.120 1.00 0.00 C ATOM 453 CD PRO A 34 4.187 -10.088 -2.196 1.00 0.00 C ATOM 0 HA PRO A 34 3.870 -6.888 -2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.855 -8.422 -3.876 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.495 -8.496 -4.491 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.095 -10.377 -2.599 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.142 -10.755 -3.953 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.053 -10.806 -1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.101 -10.367 -2.721 1.00 0.00 H new ATOM 461 N LYS A 35 1.974 -6.031 -1.529 1.00 0.00 N ATOM 462 CA LYS A 35 0.874 -5.460 -0.761 1.00 0.00 C ATOM 463 C LYS A 35 -0.468 -5.781 -1.411 1.00 0.00 C ATOM 464 O LYS A 35 -0.619 -5.740 -2.633 1.00 0.00 O ATOM 465 CB LYS A 35 1.043 -3.944 -0.639 1.00 0.00 C ATOM 466 CG LYS A 35 0.213 -3.327 0.473 1.00 0.00 C ATOM 467 CD LYS A 35 0.495 -1.841 0.621 1.00 0.00 C ATOM 468 CE LYS A 35 -0.711 -1.098 1.176 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.132 -1.634 2.500 1.00 0.00 N ATOM 0 H LYS A 35 2.558 -5.343 -2.004 1.00 0.00 H new ATOM 0 HA LYS A 35 0.891 -5.903 0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.095 -3.717 -0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.769 -3.479 -1.586 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.846 -3.478 0.264 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.428 -3.834 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.349 -1.696 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.767 -1.423 -0.348 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.472 -0.039 1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.540 -1.175 0.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.708 -0.924 2.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.692 -2.499 2.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.290 -1.854 3.069 1.00 0.00 H new