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 -167:sc= 0.0878 USER MOD Set 1.2: A 17 CYS SG : rot -96:sc= -4.54! USER MOD Set 1.3: A 21 ASN : amide:sc= -5.82! C(o=-15!,f=-9.1!) USER MOD Set 1.4: A 28 CYS SG : rot 140:sc= -2.78 USER MOD Set 1.5: A 31 CYS SG : rot -43:sc= -1.68! USER MOD Single : A 11 THR OG1 : rot -25:sc= 0.0344 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= -0.222 (180deg=-1.39!) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.952 USER MOD Single : A 35 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0322) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.278 4.308 7.470 1.00 0.00 N ATOM 109 CA THR A 11 2.021 3.066 7.297 1.00 0.00 C ATOM 110 C THR A 11 1.123 1.853 7.516 1.00 0.00 C ATOM 111 O THR A 11 0.253 1.863 8.387 1.00 0.00 O ATOM 112 CB THR A 11 3.216 2.986 8.265 1.00 0.00 C ATOM 113 OG1 THR A 11 2.753 3.020 9.620 1.00 0.00 O ATOM 114 CG2 THR A 11 4.183 4.137 8.026 1.00 0.00 C ATOM 0 HA THR A 11 2.392 3.061 6.272 1.00 0.00 H new ATOM 0 HB THR A 11 3.740 2.047 8.084 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.882 3.468 9.657 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.019 4.060 8.721 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.556 4.092 7.003 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.667 5.084 8.183 1.00 0.00 H new ATOM 122 N TRP A 12 1.340 0.812 6.721 1.00 0.00 N ATOM 123 CA TRP A 12 0.549 -0.410 6.830 1.00 0.00 C ATOM 124 C TRP A 12 1.368 -1.535 7.453 1.00 0.00 C ATOM 125 O TRP A 12 2.469 -1.841 6.994 1.00 0.00 O ATOM 126 CB TRP A 12 0.040 -0.836 5.452 1.00 0.00 C ATOM 127 CG TRP A 12 1.111 -0.862 4.404 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.722 0.216 3.829 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.696 -2.024 3.806 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.651 -0.206 2.910 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.656 -1.575 2.877 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.505 -3.399 3.967 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.419 -2.454 2.113 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.263 -4.270 3.207 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.210 -3.795 2.290 1.00 0.00 C ATOM 0 H TRP A 12 2.056 0.788 5.995 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.303 -0.205 7.478 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.407 -1.827 5.528 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.749 -0.153 5.137 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.506 1.248 4.063 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.242 0.402 2.343 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.778 -3.774 4.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.150 -2.091 1.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.123 -5.335 3.322 1.00 0.00 H new ATOM 0 HH2 TRP A 12 3.787 -4.501 1.711 1.00 0.00 H new ATOM 146 N ASP A 13 0.825 -2.146 8.499 1.00 0.00 N ATOM 147 CA ASP A 13 1.506 -3.239 9.184 1.00 0.00 C ATOM 148 C ASP A 13 1.519 -4.497 8.322 1.00 0.00 C ATOM 149 O ASP A 13 0.470 -4.982 7.896 1.00 0.00 O ATOM 150 CB ASP A 13 0.828 -3.531 10.524 1.00 0.00 C ATOM 151 CG ASP A 13 -0.648 -3.841 10.370 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.396 -2.955 9.907 1.00 0.00 O ATOM 153 OD2 ASP A 13 -1.055 -4.972 10.711 1.00 0.00 O ATOM 0 H ASP A 13 -0.085 -1.904 8.892 1.00 0.00 H new ATOM 0 HA ASP A 13 2.537 -2.934 9.366 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.325 -4.374 11.004 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.949 -2.672 11.184 1.00 0.00 H new ATOM 158 N CYS A 14 2.713 -5.021 8.066 1.00 0.00 N ATOM 159 CA CYS A 14 2.864 -6.222 7.253 1.00 0.00 C ATOM 160 C CYS A 14 2.215 -7.424 7.933 1.00 0.00 C ATOM 161 O CYS A 14 1.876 -7.374 9.116 1.00 0.00 O ATOM 162 CB CYS A 14 4.345 -6.506 6.995 1.00 0.00 C ATOM 163 SG CYS A 14 4.652 -7.652 5.613 1.00 0.00 S ATOM 0 H CYS A 14 3.591 -4.632 8.410 1.00 0.00 H new ATOM 0 HA CYS A 14 2.363 -6.051 6.300 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.855 -5.564 6.792 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.788 -6.919 7.901 1.00 0.00 H new ATOM 0 HG CYS A 14 5.893 -8.038 5.637 1.00 0.00 H new ATOM 168 N ASP A 15 2.047 -8.504 7.178 1.00 0.00 N ATOM 169 CA ASP A 15 1.441 -9.720 7.707 1.00 0.00 C ATOM 170 C ASP A 15 2.463 -10.851 7.777 1.00 0.00 C ATOM 171 O ASP A 15 2.405 -11.701 8.666 1.00 0.00 O ATOM 172 CB ASP A 15 0.253 -10.143 6.841 1.00 0.00 C ATOM 173 CG ASP A 15 0.510 -9.927 5.362 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.689 -9.973 4.952 1.00 0.00 O ATOM 175 OD2 ASP A 15 -0.467 -9.712 4.615 1.00 0.00 O ATOM 0 H ASP A 15 2.322 -8.562 6.198 1.00 0.00 H new ATOM 0 HA ASP A 15 1.088 -9.510 8.717 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.034 -11.196 7.019 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.630 -9.578 7.140 1.00 0.00 H new ATOM 180 N THR A 16 3.399 -10.855 6.833 1.00 0.00 N ATOM 181 CA THR A 16 4.432 -11.882 6.786 1.00 0.00 C ATOM 182 C THR A 16 5.482 -11.655 7.867 1.00 0.00 C ATOM 183 O THR A 16 5.631 -12.465 8.783 1.00 0.00 O ATOM 184 CB THR A 16 5.126 -11.918 5.411 1.00 0.00 C ATOM 185 OG1 THR A 16 4.178 -12.252 4.392 1.00 0.00 O ATOM 186 CG2 THR A 16 6.263 -12.929 5.405 1.00 0.00 C ATOM 0 H THR A 16 3.463 -10.158 6.091 1.00 0.00 H new ATOM 0 HA THR A 16 3.937 -12.837 6.960 1.00 0.00 H new ATOM 0 HB THR A 16 5.539 -10.929 5.211 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.627 -12.271 3.521 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.738 -12.937 4.424 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.998 -12.655 6.162 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.869 -13.921 5.625 1.00 0.00 H new ATOM 194 N CYS A 17 6.209 -10.548 7.756 1.00 0.00 N ATOM 195 CA CYS A 17 7.247 -10.214 8.724 1.00 0.00 C ATOM 196 C CYS A 17 6.712 -9.256 9.785 1.00 0.00 C ATOM 197 O CYS A 17 7.277 -9.139 10.873 1.00 0.00 O ATOM 198 CB CYS A 17 8.451 -9.590 8.018 1.00 0.00 C ATOM 199 SG CYS A 17 8.116 -7.960 7.276 1.00 0.00 S ATOM 0 H CYS A 17 6.098 -9.867 7.005 1.00 0.00 H new ATOM 0 HA CYS A 17 7.561 -11.135 9.215 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.267 -9.491 8.734 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.793 -10.269 7.237 1.00 0.00 H new ATOM 0 HG CYS A 17 7.828 -8.107 6.017 1.00 0.00 H new ATOM 204 N LEU A 18 5.621 -8.572 9.460 1.00 0.00 N ATOM 205 CA LEU A 18 5.008 -7.623 10.384 1.00 0.00 C ATOM 206 C LEU A 18 5.910 -6.411 10.597 1.00 0.00 C ATOM 207 O LEU A 18 6.024 -5.897 11.709 1.00 0.00 O ATOM 208 CB LEU A 18 4.720 -8.301 11.724 1.00 0.00 C ATOM 209 CG LEU A 18 3.973 -9.633 11.656 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.277 -10.479 12.883 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.475 -9.398 11.526 1.00 0.00 C ATOM 0 H LEU A 18 5.142 -8.656 8.563 1.00 0.00 H new ATOM 0 HA LEU A 18 4.069 -7.282 9.947 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.668 -8.465 12.237 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.140 -7.613 12.339 1.00 0.00 H new ATOM 0 HG LEU A 18 4.314 -10.174 10.773 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.736 -11.423 12.817 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.348 -10.677 12.933 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.965 -9.944 13.780 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.959 -10.357 11.479 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.119 -8.836 12.389 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.273 -8.832 10.616 1.00 0.00 H new ATOM 223 N VAL A 19 6.548 -5.958 9.522 1.00 0.00 N ATOM 224 CA VAL A 19 7.437 -4.805 9.590 1.00 0.00 C ATOM 225 C VAL A 19 6.716 -3.530 9.166 1.00 0.00 C ATOM 226 O VAL A 19 5.777 -3.571 8.372 1.00 0.00 O ATOM 227 CB VAL A 19 8.678 -5.000 8.700 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.333 -4.748 7.240 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.808 -4.088 9.154 1.00 0.00 C ATOM 0 H VAL A 19 6.465 -6.372 8.594 1.00 0.00 H new ATOM 0 HA VAL A 19 7.755 -4.711 10.628 1.00 0.00 H new ATOM 0 HB VAL A 19 9.014 -6.032 8.796 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.222 -4.890 6.626 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.558 -5.446 6.924 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.971 -3.727 7.123 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.677 -4.239 8.514 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.485 -3.049 9.089 1.00 0.00 H new ATOM 0 HG23 VAL A 19 10.072 -4.322 10.185 1.00 0.00 H new ATOM 239 N GLN A 20 7.163 -2.399 9.702 1.00 0.00 N ATOM 240 CA GLN A 20 6.559 -1.111 9.379 1.00 0.00 C ATOM 241 C GLN A 20 6.838 -0.727 7.930 1.00 0.00 C ATOM 242 O GLN A 20 7.969 -0.404 7.570 1.00 0.00 O ATOM 243 CB GLN A 20 7.091 -0.026 10.317 1.00 0.00 C ATOM 244 CG GLN A 20 6.706 1.384 9.897 1.00 0.00 C ATOM 245 CD GLN A 20 6.867 2.392 11.017 1.00 0.00 C ATOM 246 OE1 GLN A 20 7.761 3.239 10.983 1.00 0.00 O ATOM 247 NE2 GLN A 20 6.001 2.306 12.020 1.00 0.00 N ATOM 0 H GLN A 20 7.940 -2.348 10.361 1.00 0.00 H new ATOM 0 HA GLN A 20 5.481 -1.200 9.511 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.716 -0.212 11.323 1.00 0.00 H new ATOM 0 HB3 GLN A 20 8.178 -0.098 10.363 1.00 0.00 H new ATOM 0 HG2 GLN A 20 7.321 1.687 9.050 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.671 1.387 9.557 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.276 1.589 12.008 1.00 0.00 H new ATOM 0 HE22 GLN A 20 6.061 2.957 12.803 1.00 0.00 H new ATOM 256 N ASN A 21 5.798 -0.767 7.102 1.00 0.00 N ATOM 257 CA ASN A 21 5.932 -0.424 5.691 1.00 0.00 C ATOM 258 C ASN A 21 5.402 0.981 5.420 1.00 0.00 C ATOM 259 O ASN A 21 4.484 1.451 6.092 1.00 0.00 O ATOM 260 CB ASN A 21 5.183 -1.440 4.825 1.00 0.00 C ATOM 261 CG ASN A 21 5.128 -2.814 5.464 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.053 -3.311 5.801 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.289 -3.435 5.632 1.00 0.00 N ATOM 0 H ASN A 21 4.855 -1.033 7.384 1.00 0.00 H new ATOM 0 HA ASN A 21 6.991 -0.449 5.435 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.168 -1.084 4.647 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.670 -1.514 3.853 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.315 -4.363 6.056 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.156 -2.985 5.337 1.00 0.00 H new ATOM 270 N LYS A 22 5.987 1.647 4.430 1.00 0.00 N ATOM 271 CA LYS A 22 5.575 2.997 4.067 1.00 0.00 C ATOM 272 C LYS A 22 4.347 2.966 3.162 1.00 0.00 C ATOM 273 O LYS A 22 4.159 2.050 2.362 1.00 0.00 O ATOM 274 CB LYS A 22 6.720 3.732 3.366 1.00 0.00 C ATOM 275 CG LYS A 22 7.983 3.829 4.204 1.00 0.00 C ATOM 276 CD LYS A 22 8.792 2.544 4.145 1.00 0.00 C ATOM 277 CE LYS A 22 10.259 2.794 4.462 1.00 0.00 C ATOM 278 NZ LYS A 22 10.481 3.018 5.917 1.00 0.00 N ATOM 0 H LYS A 22 6.749 1.273 3.864 1.00 0.00 H new ATOM 0 HA LYS A 22 5.317 3.529 4.983 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.952 3.220 2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.389 4.737 3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.593 4.660 3.850 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.718 4.046 5.239 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.383 1.823 4.853 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.703 2.102 3.153 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.853 1.942 4.131 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.609 3.662 3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.492 3.185 6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.935 3.846 6.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.171 2.180 6.449 1.00 0.00 H new ATOM 292 N PRO A 23 3.492 3.992 3.289 1.00 0.00 N ATOM 293 CA PRO A 23 2.269 4.105 2.488 1.00 0.00 C ATOM 294 C PRO A 23 2.561 4.403 1.022 1.00 0.00 C ATOM 295 O PRO A 23 1.663 4.367 0.181 1.00 0.00 O ATOM 296 CB PRO A 23 1.530 5.280 3.135 1.00 0.00 C ATOM 297 CG PRO A 23 2.600 6.095 3.774 1.00 0.00 C ATOM 298 CD PRO A 23 3.653 5.119 4.222 1.00 0.00 C ATOM 0 HA PRO A 23 1.699 3.176 2.481 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.981 5.859 2.393 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.803 4.934 3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.012 6.818 3.070 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.207 6.661 4.619 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.652 5.550 4.162 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.500 4.810 5.256 1.00 0.00 H new ATOM 306 N GLU A 24 3.823 4.696 0.722 1.00 0.00 N ATOM 307 CA GLU A 24 4.232 4.999 -0.644 1.00 0.00 C ATOM 308 C GLU A 24 4.738 3.746 -1.352 1.00 0.00 C ATOM 309 O GLU A 24 4.551 3.582 -2.557 1.00 0.00 O ATOM 310 CB GLU A 24 5.321 6.075 -0.647 1.00 0.00 C ATOM 311 CG GLU A 24 6.682 5.564 -0.205 1.00 0.00 C ATOM 312 CD GLU A 24 7.810 6.501 -0.590 1.00 0.00 C ATOM 313 OE1 GLU A 24 8.210 6.491 -1.773 1.00 0.00 O ATOM 314 OE2 GLU A 24 8.294 7.243 0.290 1.00 0.00 O ATOM 0 H GLU A 24 4.579 4.730 1.406 1.00 0.00 H new ATOM 0 HA GLU A 24 3.361 5.372 -1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.407 6.491 -1.651 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.017 6.890 0.010 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.681 5.428 0.876 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.860 4.585 -0.650 1.00 0.00 H new ATOM 321 N ALA A 25 5.381 2.864 -0.594 1.00 0.00 N ATOM 322 CA ALA A 25 5.913 1.625 -1.147 1.00 0.00 C ATOM 323 C ALA A 25 4.790 0.664 -1.523 1.00 0.00 C ATOM 324 O ALA A 25 3.783 0.567 -0.820 1.00 0.00 O ATOM 325 CB ALA A 25 6.862 0.968 -0.154 1.00 0.00 C ATOM 0 H ALA A 25 5.546 2.985 0.405 1.00 0.00 H new ATOM 0 HA ALA A 25 6.465 1.869 -2.054 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.252 0.044 -0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.689 1.645 0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.326 0.744 0.768 1.00 0.00 H new ATOM 331 N ILE A 26 4.968 -0.041 -2.634 1.00 0.00 N ATOM 332 CA ILE A 26 3.969 -0.994 -3.102 1.00 0.00 C ATOM 333 C ILE A 26 4.148 -2.352 -2.432 1.00 0.00 C ATOM 334 O ILE A 26 3.177 -3.067 -2.185 1.00 0.00 O ATOM 335 CB ILE A 26 4.037 -1.175 -4.630 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.440 -1.616 -5.052 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.648 0.116 -5.335 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.472 -2.340 -6.380 1.00 0.00 C ATOM 0 H ILE A 26 5.795 0.029 -3.227 1.00 0.00 H new ATOM 0 HA ILE A 26 2.994 -0.586 -2.835 1.00 0.00 H new ATOM 0 HB ILE A 26 3.330 -1.952 -4.920 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.086 -0.740 -5.110 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.854 -2.267 -4.282 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.701 -0.028 -6.414 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.631 0.391 -5.055 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.333 0.912 -5.041 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.498 -2.623 -6.616 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.853 -3.235 -6.321 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.088 -1.684 -7.161 1.00 0.00 H new ATOM 350 N LYS A 27 5.396 -2.701 -2.139 1.00 0.00 N ATOM 351 CA LYS A 27 5.704 -3.972 -1.494 1.00 0.00 C ATOM 352 C LYS A 27 6.506 -3.753 -0.215 1.00 0.00 C ATOM 353 O LYS A 27 6.885 -2.626 0.107 1.00 0.00 O ATOM 354 CB LYS A 27 6.485 -4.876 -2.450 1.00 0.00 C ATOM 355 CG LYS A 27 7.791 -4.269 -2.932 1.00 0.00 C ATOM 356 CD LYS A 27 8.707 -5.321 -3.533 1.00 0.00 C ATOM 357 CE LYS A 27 8.468 -5.481 -5.026 1.00 0.00 C ATOM 358 NZ LYS A 27 7.147 -6.105 -5.313 1.00 0.00 N ATOM 0 H LYS A 27 6.211 -2.121 -2.338 1.00 0.00 H new ATOM 0 HA LYS A 27 4.763 -4.456 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.696 -5.822 -1.951 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.860 -5.104 -3.313 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.583 -3.499 -3.675 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.295 -3.780 -2.099 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.746 -5.043 -3.358 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.544 -6.276 -3.033 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.521 -4.505 -5.509 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.260 -6.093 -5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.195 -6.620 -6.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.902 -6.767 -4.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.419 -5.364 -5.376 1.00 0.00 H new ATOM 372 N CYS A 28 6.763 -4.836 0.510 1.00 0.00 N ATOM 373 CA CYS A 28 7.521 -4.763 1.753 1.00 0.00 C ATOM 374 C CYS A 28 9.015 -4.628 1.472 1.00 0.00 C ATOM 375 O CYS A 28 9.462 -4.799 0.337 1.00 0.00 O ATOM 376 CB CYS A 28 7.262 -6.006 2.606 1.00 0.00 C ATOM 377 SG CYS A 28 7.700 -5.806 4.363 1.00 0.00 S ATOM 0 H CYS A 28 6.457 -5.776 0.258 1.00 0.00 H new ATOM 0 HA CYS A 28 7.191 -3.880 2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.207 -6.270 2.533 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.829 -6.841 2.194 1.00 0.00 H new ATOM 0 HG CYS A 28 6.801 -6.385 5.103 1.00 0.00 H new ATOM 382 N VAL A 29 9.782 -4.321 2.513 1.00 0.00 N ATOM 383 CA VAL A 29 11.226 -4.165 2.379 1.00 0.00 C ATOM 384 C VAL A 29 11.968 -5.303 3.069 1.00 0.00 C ATOM 385 O VAL A 29 13.083 -5.655 2.683 1.00 0.00 O ATOM 386 CB VAL A 29 11.702 -2.824 2.969 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.403 -2.760 4.459 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.187 -2.624 2.706 1.00 0.00 C ATOM 0 H VAL A 29 9.428 -4.175 3.458 1.00 0.00 H new ATOM 0 HA VAL A 29 11.449 -4.184 1.312 1.00 0.00 H new ATOM 0 HB VAL A 29 11.157 -2.017 2.479 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.746 -1.806 4.858 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.329 -2.855 4.619 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.919 -3.573 4.969 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.507 -1.672 3.129 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.751 -3.434 3.168 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.369 -2.622 1.631 1.00 0.00 H new ATOM 398 N ALA A 30 11.343 -5.877 4.092 1.00 0.00 N ATOM 399 CA ALA A 30 11.943 -6.978 4.834 1.00 0.00 C ATOM 400 C ALA A 30 11.701 -8.310 4.132 1.00 0.00 C ATOM 401 O ALA A 30 12.645 -9.020 3.784 1.00 0.00 O ATOM 402 CB ALA A 30 11.394 -7.019 6.253 1.00 0.00 C ATOM 0 H ALA A 30 10.421 -5.597 4.426 1.00 0.00 H new ATOM 0 HA ALA A 30 13.019 -6.811 4.877 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.851 -7.846 6.796 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.624 -6.082 6.759 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.313 -7.159 6.221 1.00 0.00 H new ATOM 408 N CYS A 31 10.431 -8.644 3.928 1.00 0.00 N ATOM 409 CA CYS A 31 10.064 -9.891 3.269 1.00 0.00 C ATOM 410 C CYS A 31 9.845 -9.673 1.775 1.00 0.00 C ATOM 411 O CYS A 31 9.891 -10.616 0.987 1.00 0.00 O ATOM 412 CB CYS A 31 8.799 -10.474 3.901 1.00 0.00 C ATOM 413 SG CYS A 31 7.340 -9.389 3.779 1.00 0.00 S ATOM 0 H CYS A 31 9.638 -8.067 4.210 1.00 0.00 H new ATOM 0 HA CYS A 31 10.885 -10.596 3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.572 -11.426 3.422 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.995 -10.685 4.952 1.00 0.00 H new ATOM 0 HG CYS A 31 7.686 -8.165 4.045 1.00 0.00 H new ATOM 418 N GLU A 32 9.608 -8.421 1.394 1.00 0.00 N ATOM 419 CA GLU A 32 9.381 -8.079 -0.005 1.00 0.00 C ATOM 420 C GLU A 32 8.104 -8.732 -0.525 1.00 0.00 C ATOM 421 O GLU A 32 8.075 -9.278 -1.629 1.00 0.00 O ATOM 422 CB GLU A 32 10.574 -8.516 -0.860 1.00 0.00 C ATOM 423 CG GLU A 32 11.887 -7.874 -0.445 1.00 0.00 C ATOM 424 CD GLU A 32 12.633 -8.690 0.593 1.00 0.00 C ATOM 425 OE1 GLU A 32 12.767 -9.916 0.398 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.081 -8.103 1.600 1.00 0.00 O ATOM 0 H GLU A 32 9.568 -7.628 2.034 1.00 0.00 H new ATOM 0 HA GLU A 32 9.269 -6.997 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.675 -9.600 -0.802 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.373 -8.270 -1.903 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.519 -7.747 -1.324 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.691 -6.879 -0.047 1.00 0.00 H new ATOM 433 N THR A 33 7.046 -8.673 0.279 1.00 0.00 N ATOM 434 CA THR A 33 5.766 -9.259 -0.097 1.00 0.00 C ATOM 435 C THR A 33 4.852 -8.219 -0.734 1.00 0.00 C ATOM 436 O THR A 33 4.799 -7.063 -0.315 1.00 0.00 O ATOM 437 CB THR A 33 5.052 -9.877 1.119 1.00 0.00 C ATOM 438 OG1 THR A 33 3.908 -10.624 0.689 1.00 0.00 O ATOM 439 CG2 THR A 33 4.620 -8.798 2.100 1.00 0.00 C ATOM 0 H THR A 33 7.051 -8.225 1.195 1.00 0.00 H new ATOM 0 HA THR A 33 5.979 -10.045 -0.822 1.00 0.00 H new ATOM 0 HB THR A 33 5.752 -10.544 1.622 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.461 -11.015 1.468 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.118 -9.259 2.950 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.496 -8.251 2.449 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.936 -8.109 1.605 1.00 0.00 H new ATOM 447 N PRO A 34 4.111 -8.637 -1.772 1.00 0.00 N ATOM 448 CA PRO A 34 3.184 -7.757 -2.488 1.00 0.00 C ATOM 449 C PRO A 34 1.969 -7.386 -1.645 1.00 0.00 C ATOM 450 O PRO A 34 1.299 -8.254 -1.085 1.00 0.00 O ATOM 451 CB PRO A 34 2.760 -8.596 -3.696 1.00 0.00 C ATOM 452 CG PRO A 34 2.945 -10.008 -3.260 1.00 0.00 C ATOM 453 CD PRO A 34 4.123 -10.002 -2.325 1.00 0.00 C ATOM 0 HA PRO A 34 3.647 -6.807 -2.753 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.724 -8.399 -3.971 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.370 -8.368 -4.570 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.052 -10.382 -2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.128 -10.659 -4.114 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.019 -10.754 -1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.054 -10.215 -2.850 1.00 0.00 H new ATOM 461 N LYS A 35 1.688 -6.090 -1.557 1.00 0.00 N ATOM 462 CA LYS A 35 0.553 -5.603 -0.784 1.00 0.00 C ATOM 463 C LYS A 35 -0.761 -6.114 -1.365 1.00 0.00 C ATOM 464 O LYS A 35 -0.953 -6.163 -2.580 1.00 0.00 O ATOM 465 CB LYS A 35 0.548 -4.072 -0.754 1.00 0.00 C ATOM 466 CG LYS A 35 -0.314 -3.488 0.351 1.00 0.00 C ATOM 467 CD LYS A 35 -0.233 -1.971 0.379 1.00 0.00 C ATOM 468 CE LYS A 35 -1.218 -1.378 1.375 1.00 0.00 C ATOM 469 NZ LYS A 35 -2.620 -1.447 0.876 1.00 0.00 N ATOM 0 H LYS A 35 2.232 -5.358 -2.013 1.00 0.00 H new ATOM 0 HA LYS A 35 0.651 -5.980 0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.571 -3.716 -0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.194 -3.699 -1.715 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.350 -3.795 0.206 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.006 -3.888 1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.780 -1.665 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.438 -1.576 -0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.143 -1.912 2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.954 -0.339 1.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.243 -0.915 1.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.670 -1.035 -0.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.927 -2.440 0.840 1.00 0.00 H new