USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 368 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 26 CYS SG : rot 89:sc= -58.9! USER MOD Set 1.2: A 29 CYS SG : rot -164:sc= -54.2! USER MOD Set 1.3: A 31 ASN : amide:sc= -5.97! C(o=-2.2e+02!,f=-4.1e+02!) USER MOD Set 1.4: A 33 TYR OH : rot 62:sc= -3.51! USER MOD Set 1.5: A 53 CYS SG : rot 138:sc= -54.9! USER MOD Set 1.6: A 56 CYS SG : rot -163:sc= -47.4! USER MOD Set 2.1: A 11 CYS SG : rot 141:sc= -41.9! USER MOD Set 2.2: A 13 CYS SG : rot -144:sc= -39.8! USER MOD Set 2.3: A 21 LYS NZ :NH3+ -111:sc= -2.77! (180deg=-7.67!) USER MOD Set 2.4: A 23 TYR OH : rot -164:sc= -0.65 USER MOD Set 2.5: A 34 HIS : no HE2:sc= -29.9! C(o=-1.7e+02!,f=-2.3e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 116:sc= -56.3! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.872 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.284 F(o=-1.1,f=-0.28) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 30:sc= -1.08 USER MOD Single : A 55 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : B 3 THR OG1 : rot 140:sc= -1.41 USER MOD ----------------------------------------------------------------- ATOM 127 N TYR A 10 0.102 6.596 -19.135 1.00 25.00 N ATOM 128 CA TYR A 10 0.341 5.408 -18.343 1.00 25.00 C ATOM 129 C TYR A 10 0.872 4.276 -19.213 1.00 25.00 C ATOM 130 O TYR A 10 2.008 4.314 -19.687 1.00 25.00 O ATOM 131 CB TYR A 10 -0.989 5.010 -17.711 1.00 25.00 C ATOM 132 CG TYR A 10 -1.614 6.245 -17.110 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.897 7.015 -16.188 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.898 6.638 -17.488 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.462 8.158 -15.635 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.457 7.791 -16.936 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.744 8.550 -16.008 1.00 25.00 C ATOM 138 OH TYR A 10 -3.303 9.689 -15.467 1.00 25.00 O ATOM 0 HA TYR A 10 1.090 5.608 -17.577 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.651 4.575 -18.460 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.833 4.251 -16.944 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.102 6.719 -15.904 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.456 6.053 -18.204 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.906 8.742 -14.916 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.450 8.098 -17.230 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.202 9.819 -15.835 1.00 25.00 H new ATOM 148 N CYS A 11 0.041 3.267 -19.393 1.00 16.66 N ATOM 149 CA CYS A 11 0.390 2.103 -20.171 1.00 16.66 C ATOM 150 C CYS A 11 1.230 2.461 -21.372 1.00 16.66 C ATOM 151 O CYS A 11 0.937 3.386 -22.131 1.00 16.66 O ATOM 152 CB CYS A 11 -0.903 1.371 -20.581 1.00 16.66 C ATOM 153 SG CYS A 11 -0.961 0.952 -22.370 1.00 16.66 S ATOM 0 H CYS A 11 -0.900 3.236 -19.000 1.00 16.66 H new ATOM 0 HA CYS A 11 1.002 1.439 -19.561 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -0.996 0.455 -19.997 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.761 1.996 -20.333 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.495 -0.223 -22.523 1.00 16.66 H new ATOM 158 N ILE A 12 2.286 1.683 -21.505 1.00 16.66 N ATOM 159 CA ILE A 12 3.243 1.820 -22.574 1.00 16.66 C ATOM 160 C ILE A 12 2.520 1.982 -23.913 1.00 16.66 C ATOM 161 O ILE A 12 3.139 2.238 -24.946 1.00 16.66 O ATOM 162 CB ILE A 12 4.123 0.567 -22.531 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.315 -0.644 -23.009 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.543 0.318 -21.069 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.213 -1.881 -23.065 1.00 50.00 C ATOM 0 H ILE A 12 2.503 0.925 -20.858 1.00 16.66 H new ATOM 0 HA ILE A 12 3.862 2.710 -22.458 1.00 16.66 H new ATOM 0 HB ILE A 12 4.994 0.708 -23.170 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.478 -0.822 -22.335 1.00 50.00 H new ATOM 0 HG13 ILE A 12 2.894 -0.445 -23.994 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.171 -0.571 -21.017 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.101 1.178 -20.699 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.654 0.171 -20.455 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.631 -2.738 -23.406 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.036 -1.702 -23.757 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.613 -2.086 -22.072 1.00 50.00 H new ATOM 177 N CYS A 13 1.198 1.837 -23.866 1.00 16.66 N ATOM 178 CA CYS A 13 0.358 1.971 -25.048 1.00 16.66 C ATOM 179 C CYS A 13 -0.004 3.445 -25.294 1.00 16.66 C ATOM 180 O CYS A 13 -0.221 3.843 -26.436 1.00 16.66 O ATOM 181 CB CYS A 13 -0.920 1.127 -24.881 1.00 16.66 C ATOM 182 SG CYS A 13 -1.125 0.629 -23.125 1.00 16.66 S ATOM 0 H CYS A 13 0.683 1.624 -23.011 1.00 16.66 H new ATOM 0 HA CYS A 13 0.913 1.608 -25.913 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.788 1.699 -25.208 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.865 0.241 -25.514 1.00 16.66 H new ATOM 0 HG CYS A 13 -1.639 -0.564 -23.069 1.00 16.66 H new ATOM 187 N LYS A 14 -0.056 4.246 -24.217 1.00 16.66 N ATOM 188 CA LYS A 14 -0.372 5.675 -24.319 1.00 16.66 C ATOM 189 C LYS A 14 -1.881 5.933 -24.348 1.00 16.66 C ATOM 190 O LYS A 14 -2.450 6.195 -25.409 1.00 16.66 O ATOM 191 CB LYS A 14 0.273 6.291 -25.567 1.00 25.00 C ATOM 192 CG LYS A 14 1.789 6.092 -25.511 1.00 25.00 C ATOM 193 CD LYS A 14 2.445 6.825 -26.683 1.00 25.00 C ATOM 194 CE LYS A 14 3.938 6.494 -26.719 1.00 25.00 C ATOM 195 NZ LYS A 14 4.599 7.300 -27.784 1.00 25.00 N ATOM 0 H LYS A 14 0.118 3.924 -23.265 1.00 16.66 H new ATOM 0 HA LYS A 14 0.037 6.148 -23.426 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.132 5.826 -26.466 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.037 7.354 -25.624 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.181 6.470 -24.567 1.00 25.00 H new ATOM 0 HG3 LYS A 14 2.029 5.029 -25.553 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.973 6.530 -27.620 1.00 25.00 H new ATOM 0 HD3 LYS A 14 2.302 7.901 -26.579 1.00 25.00 H new ATOM 0 HE2 LYS A 14 4.392 6.707 -25.751 1.00 25.00 H new ATOM 0 HE3 LYS A 14 4.081 5.431 -26.911 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 5.614 7.076 -27.809 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 4.172 7.075 -28.705 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 4.473 8.312 -27.582 1.00 25.00 H new ATOM 208 N THR A 15 -2.522 5.880 -23.177 1.00 25.00 N ATOM 209 CA THR A 15 -3.962 6.134 -23.094 1.00 25.00 C ATOM 210 C THR A 15 -4.352 6.687 -21.706 1.00 25.00 C ATOM 211 O THR A 15 -3.744 6.332 -20.696 1.00 25.00 O ATOM 212 CB THR A 15 -4.733 4.839 -23.399 1.00 50.00 C ATOM 213 OG1 THR A 15 -5.851 5.135 -24.224 1.00 50.00 O ATOM 214 CG2 THR A 15 -5.219 4.187 -22.102 1.00 50.00 C ATOM 0 H THR A 15 -2.074 5.667 -22.286 1.00 25.00 H new ATOM 0 HA THR A 15 -4.225 6.890 -23.834 1.00 25.00 H new ATOM 0 HB THR A 15 -4.066 4.148 -23.913 1.00 50.00 H new ATOM 0 HG1 THR A 15 -6.341 4.309 -24.420 1.00 50.00 H new ATOM 0 HG21 THR A 15 -5.763 3.272 -22.336 1.00 50.00 H new ATOM 0 HG22 THR A 15 -4.362 3.949 -21.471 1.00 50.00 H new ATOM 0 HG23 THR A 15 -5.878 4.875 -21.574 1.00 50.00 H new ATOM 222 N PRO A 16 -5.351 7.543 -21.648 1.00 50.00 N ATOM 223 CA PRO A 16 -5.846 8.159 -20.368 1.00 50.00 C ATOM 224 C PRO A 16 -6.338 7.114 -19.368 1.00 50.00 C ATOM 225 O PRO A 16 -6.762 6.025 -19.756 1.00 50.00 O ATOM 226 CB PRO A 16 -6.994 9.078 -20.812 1.00 50.00 C ATOM 227 CG PRO A 16 -7.378 8.614 -22.180 1.00 50.00 C ATOM 228 CD PRO A 16 -6.120 8.018 -22.802 1.00 50.00 C ATOM 0 HA PRO A 16 -5.050 8.691 -19.846 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.837 9.011 -20.125 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -6.677 10.121 -20.827 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -8.175 7.872 -22.129 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.753 9.443 -22.780 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.359 7.204 -23.486 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.565 8.762 -23.374 1.00 50.00 H new ATOM 236 N TYR A 17 -6.280 7.452 -18.079 1.00 25.00 N ATOM 237 CA TYR A 17 -6.725 6.527 -17.049 1.00 25.00 C ATOM 238 C TYR A 17 -8.223 6.335 -17.139 1.00 25.00 C ATOM 239 O TYR A 17 -8.991 7.294 -17.069 1.00 25.00 O ATOM 240 CB TYR A 17 -6.379 7.048 -15.647 1.00 25.00 C ATOM 241 CG TYR A 17 -6.773 6.038 -14.578 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.037 4.698 -14.906 1.00 25.00 C ATOM 243 CD2 TYR A 17 -6.852 6.446 -13.243 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.381 3.782 -13.903 1.00 25.00 C ATOM 245 CE2 TYR A 17 -7.195 5.527 -12.247 1.00 50.00 C ATOM 246 CZ TYR A 17 -7.461 4.197 -12.574 1.00 50.00 C ATOM 247 OH TYR A 17 -7.801 3.295 -11.587 1.00 50.00 O ATOM 0 H TYR A 17 -5.934 8.347 -17.732 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.212 5.579 -17.212 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.310 7.251 -15.584 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -6.894 7.992 -15.468 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -6.975 4.373 -15.934 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.648 7.474 -12.981 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.585 2.753 -14.160 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -7.254 5.849 -11.218 1.00 50.00 H new ATOM 0 HH TYR A 17 -7.810 3.749 -10.718 1.00 50.00 H new ATOM 257 N ASP A 18 -8.630 5.089 -17.276 1.00 25.00 N ATOM 258 CA ASP A 18 -10.047 4.771 -17.356 1.00 25.00 C ATOM 259 C ASP A 18 -10.373 3.599 -16.452 1.00 25.00 C ATOM 260 O ASP A 18 -9.684 2.580 -16.461 1.00 25.00 O ATOM 261 CB ASP A 18 -10.436 4.424 -18.790 1.00 50.00 C ATOM 262 CG ASP A 18 -11.951 4.289 -18.901 1.00 50.00 C ATOM 263 OD1 ASP A 18 -12.612 4.384 -17.879 1.00 50.00 O ATOM 264 OD2 ASP A 18 -12.430 4.093 -20.007 1.00 50.00 O ATOM 0 H ASP A 18 -8.007 4.283 -17.334 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.611 5.646 -17.033 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.081 5.199 -19.470 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -9.957 3.492 -19.090 1.00 50.00 H new ATOM 270 N GLU A 19 -11.439 3.746 -15.687 1.00 25.00 N ATOM 271 CA GLU A 19 -11.864 2.687 -14.794 1.00 25.00 C ATOM 272 C GLU A 19 -12.249 1.467 -15.614 1.00 25.00 C ATOM 273 O GLU A 19 -12.652 0.437 -15.077 1.00 25.00 O ATOM 274 CB GLU A 19 -13.061 3.157 -13.974 1.00 50.00 C ATOM 275 CG GLU A 19 -12.649 4.335 -13.092 1.00 50.00 C ATOM 276 CD GLU A 19 -13.822 4.768 -12.220 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.912 4.267 -12.439 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.612 5.595 -11.347 1.00 50.00 O ATOM 0 H GLU A 19 -12.022 4.583 -15.666 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.049 2.429 -14.118 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.874 3.453 -14.636 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.434 2.340 -13.356 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.804 4.052 -12.465 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.320 5.168 -13.714 1.00 50.00 H new ATOM 286 N SER A 20 -12.094 1.599 -16.926 1.00 50.00 N ATOM 287 CA SER A 20 -12.399 0.507 -17.845 1.00 50.00 C ATOM 288 C SER A 20 -11.105 -0.210 -18.156 1.00 50.00 C ATOM 289 O SER A 20 -11.076 -1.266 -18.789 1.00 50.00 O ATOM 290 CB SER A 20 -13.017 1.052 -19.133 1.00 50.00 C ATOM 291 OG SER A 20 -14.270 1.654 -18.833 1.00 50.00 O ATOM 0 H SER A 20 -11.759 2.450 -17.378 1.00 50.00 H new ATOM 0 HA SER A 20 -13.116 -0.177 -17.391 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.349 1.782 -19.590 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.151 0.247 -19.855 1.00 50.00 H new ATOM 0 HG SER A 20 -14.669 2.006 -19.656 1.00 50.00 H new ATOM 297 N LYS A 21 -10.037 0.400 -17.674 1.00 16.66 N ATOM 298 CA LYS A 21 -8.701 -0.105 -17.839 1.00 16.66 C ATOM 299 C LYS A 21 -8.109 -0.259 -16.462 1.00 16.66 C ATOM 300 O LYS A 21 -8.209 0.646 -15.637 1.00 16.66 O ATOM 301 CB LYS A 21 -7.904 0.902 -18.664 1.00 16.66 C ATOM 302 CG LYS A 21 -7.195 0.173 -19.795 1.00 16.66 C ATOM 303 CD LYS A 21 -8.208 -0.283 -20.851 1.00 25.00 C ATOM 304 CE LYS A 21 -7.461 -0.770 -22.094 1.00 50.00 C ATOM 305 NZ LYS A 21 -6.613 -1.942 -21.739 1.00 50.00 N ATOM 0 H LYS A 21 -10.083 1.274 -17.150 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.686 -1.065 -18.355 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.568 1.666 -19.068 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.177 1.413 -18.033 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.454 0.829 -20.252 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.657 -0.689 -19.401 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.832 -1.083 -20.451 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.873 0.540 -21.112 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -8.172 -1.045 -22.873 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -6.841 0.032 -22.496 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -5.610 -1.673 -21.792 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -6.838 -2.253 -20.772 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -6.799 -2.719 -22.405 1.00 50.00 H new ATOM 318 N PHE A 22 -7.524 -1.404 -16.198 1.00 16.66 N ATOM 319 CA PHE A 22 -6.950 -1.632 -14.896 1.00 16.66 C ATOM 320 C PHE A 22 -5.457 -1.654 -14.979 1.00 16.66 C ATOM 321 O PHE A 22 -4.876 -2.155 -15.937 1.00 16.66 O ATOM 322 CB PHE A 22 -7.455 -2.911 -14.317 1.00 16.66 C ATOM 323 CG PHE A 22 -6.963 -4.013 -15.180 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.659 -4.336 -16.338 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.789 -4.677 -14.848 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.184 -5.335 -17.174 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.299 -5.672 -15.681 1.00 16.66 C ATOM 328 CZ PHE A 22 -5.997 -6.010 -16.854 1.00 16.66 C ATOM 0 H PHE A 22 -7.434 -2.179 -16.855 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.250 -0.814 -14.241 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.099 -3.036 -13.294 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.544 -2.911 -14.278 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.569 -3.810 -16.587 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.259 -4.419 -13.943 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.728 -5.593 -18.071 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.383 -6.186 -15.429 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.621 -6.785 -17.505 1.00 16.66 H new ATOM 338 N TYR A 23 -4.850 -1.038 -13.997 1.00 16.66 N ATOM 339 CA TYR A 23 -3.422 -0.900 -13.977 1.00 16.66 C ATOM 340 C TYR A 23 -2.726 -1.596 -12.843 1.00 16.66 C ATOM 341 O TYR A 23 -3.312 -2.126 -11.900 1.00 16.66 O ATOM 342 CB TYR A 23 -3.097 0.563 -13.878 1.00 16.66 C ATOM 343 CG TYR A 23 -3.828 1.273 -14.959 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.204 1.442 -14.860 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.140 1.761 -16.056 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.887 2.105 -15.859 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.823 2.424 -17.055 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.200 2.606 -16.964 1.00 50.00 C ATOM 349 OH TYR A 23 -5.880 3.272 -17.963 1.00 50.00 O ATOM 0 H TYR A 23 -5.329 -0.623 -13.198 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.064 -1.370 -14.893 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.388 0.952 -12.902 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.023 0.722 -13.977 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.737 1.056 -14.004 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.071 1.623 -16.130 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.956 2.236 -15.785 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.286 2.804 -17.912 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.316 3.325 -18.763 1.00 50.00 H new ATOM 359 N ILE A 24 -1.432 -1.513 -12.993 1.00 16.66 N ATOM 360 CA ILE A 24 -0.455 -2.046 -12.054 1.00 16.66 C ATOM 361 C ILE A 24 0.743 -1.096 -12.060 1.00 16.66 C ATOM 362 O ILE A 24 1.187 -0.686 -13.135 1.00 16.66 O ATOM 363 CB ILE A 24 0.026 -3.451 -12.463 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.593 -3.407 -13.883 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.098 -4.501 -12.382 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.377 -2.711 -14.853 1.00 16.66 C ATOM 0 H ILE A 24 -1.003 -1.058 -13.799 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.913 -2.127 -11.068 1.00 16.66 H new ATOM 0 HB ILE A 24 0.802 -3.750 -11.758 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.547 -2.880 -13.879 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.791 -4.421 -14.229 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.709 -5.474 -12.680 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.471 -4.557 -11.359 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.911 -4.216 -13.049 1.00 16.66 H new ATOM 0 HD11 ILE A 24 0.056 -2.697 -15.853 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.322 -3.254 -14.875 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.554 -1.688 -14.520 1.00 16.66 H new ATOM 378 N GLY A 25 1.244 -0.715 -10.881 1.00 16.66 N ATOM 379 CA GLY A 25 2.363 0.224 -10.817 1.00 16.66 C ATOM 380 C GLY A 25 3.741 -0.452 -10.759 1.00 16.66 C ATOM 381 O GLY A 25 4.011 -1.284 -9.892 1.00 16.66 O ATOM 0 H GLY A 25 0.900 -1.036 -9.976 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.326 0.877 -11.689 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.243 0.858 -9.938 1.00 16.66 H new ATOM 385 N CYS A 26 4.615 -0.030 -11.677 1.00 16.66 N ATOM 386 CA CYS A 26 5.986 -0.504 -11.762 1.00 16.66 C ATOM 387 C CYS A 26 6.694 -0.215 -10.437 1.00 16.66 C ATOM 388 O CYS A 26 6.880 0.946 -10.076 1.00 16.66 O ATOM 389 CB CYS A 26 6.666 0.292 -12.887 1.00 16.66 C ATOM 390 SG CYS A 26 8.223 -0.539 -13.494 1.00 16.66 S ATOM 0 H CYS A 26 4.380 0.661 -12.390 1.00 16.66 H new ATOM 0 HA CYS A 26 6.026 -1.575 -11.962 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.971 0.410 -13.718 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.906 1.293 -12.528 1.00 16.66 H new ATOM 0 HG CYS A 26 7.928 -1.364 -14.454 1.00 16.66 H new ATOM 395 N ASP A 27 7.076 -1.256 -9.707 1.00 16.66 N ATOM 396 CA ASP A 27 7.743 -1.052 -8.423 1.00 16.66 C ATOM 397 C ASP A 27 8.912 -0.083 -8.567 1.00 16.66 C ATOM 398 O ASP A 27 9.203 0.691 -7.654 1.00 16.66 O ATOM 399 CB ASP A 27 8.240 -2.381 -7.857 1.00 25.00 C ATOM 400 CG ASP A 27 8.764 -2.178 -6.441 1.00 25.00 C ATOM 401 OD1 ASP A 27 9.289 -3.129 -5.883 1.00 25.00 O ATOM 402 OD2 ASP A 27 8.631 -1.078 -5.933 1.00 25.00 O ATOM 0 H ASP A 27 6.940 -2.231 -9.973 1.00 16.66 H new ATOM 0 HA ASP A 27 7.016 -0.624 -7.733 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.430 -3.110 -7.853 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.029 -2.784 -8.492 1.00 25.00 H new ATOM 408 N ARG A 28 9.585 -0.131 -9.714 1.00 16.66 N ATOM 409 CA ARG A 28 10.726 0.751 -9.957 1.00 16.66 C ATOM 410 C ARG A 28 10.356 1.856 -10.949 1.00 16.66 C ATOM 411 O ARG A 28 10.846 2.980 -10.848 1.00 16.66 O ATOM 412 CB ARG A 28 11.916 -0.073 -10.489 1.00 16.66 C ATOM 413 CG ARG A 28 12.281 0.357 -11.918 1.00 16.66 C ATOM 414 CD ARG A 28 13.442 -0.493 -12.435 1.00 50.00 C ATOM 415 NE ARG A 28 13.874 -0.005 -13.739 1.00 50.00 N ATOM 416 CZ ARG A 28 14.462 1.182 -13.872 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.689 1.920 -12.819 1.00 50.00 N ATOM 418 NH2 ARG A 28 14.816 1.604 -15.054 1.00 50.00 N ATOM 0 H ARG A 28 9.364 -0.764 -10.483 1.00 16.66 H new ATOM 0 HA ARG A 28 11.011 1.223 -9.017 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.777 0.058 -9.834 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.665 -1.134 -10.476 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.417 0.245 -12.573 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.557 1.412 -11.931 1.00 16.66 H new ATOM 0 HD2 ARG A 28 14.273 -0.456 -11.730 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.134 -1.536 -12.511 1.00 50.00 H new ATOM 0 HE ARG A 28 13.723 -0.584 -14.565 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.416 1.587 -11.894 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.140 2.829 -12.921 1.00 50.00 H new ATOM 0 HH21 ARG A 28 14.642 1.025 -15.875 1.00 50.00 H new ATOM 0 HH22 ARG A 28 15.267 2.513 -15.157 1.00 50.00 H new ATOM 431 N CYS A 29 9.511 1.523 -11.922 1.00 16.66 N ATOM 432 CA CYS A 29 9.108 2.476 -12.937 1.00 16.66 C ATOM 433 C CYS A 29 7.958 3.344 -12.426 1.00 16.66 C ATOM 434 O CYS A 29 7.463 4.223 -13.131 1.00 16.66 O ATOM 435 CB CYS A 29 8.693 1.681 -14.170 1.00 16.66 C ATOM 436 SG CYS A 29 8.616 -0.108 -13.705 1.00 16.66 S ATOM 0 H CYS A 29 9.095 0.597 -12.024 1.00 16.66 H new ATOM 0 HA CYS A 29 9.929 3.148 -13.185 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.723 2.021 -14.533 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.408 1.833 -14.979 1.00 16.66 H new ATOM 0 HG CYS A 29 8.600 -0.836 -14.782 1.00 16.66 H new ATOM 441 N GLN A 30 7.555 3.070 -11.190 1.00 16.66 N ATOM 442 CA GLN A 30 6.475 3.798 -10.529 1.00 16.66 C ATOM 443 C GLN A 30 5.386 4.258 -11.498 1.00 16.66 C ATOM 444 O GLN A 30 4.780 5.308 -11.288 1.00 16.66 O ATOM 445 CB GLN A 30 7.055 5.007 -9.781 1.00 16.66 C ATOM 446 CG GLN A 30 7.332 6.166 -10.754 1.00 16.66 C ATOM 447 CD GLN A 30 8.443 7.055 -10.211 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.244 7.780 -9.235 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.611 7.046 -10.793 1.00 16.66 N ATOM 0 H GLN A 30 7.968 2.335 -10.616 1.00 16.66 H new ATOM 0 HA GLN A 30 6.002 3.109 -9.829 1.00 16.66 H new ATOM 0 HB2 GLN A 30 6.358 5.332 -9.009 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.978 4.720 -9.277 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.616 5.771 -11.729 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.425 6.753 -10.899 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.774 6.445 -11.601 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.361 7.640 -10.440 1.00 16.66 H new ATOM 458 N ASN A 31 5.109 3.475 -12.543 1.00 16.66 N ATOM 459 CA ASN A 31 4.067 3.849 -13.482 1.00 16.66 C ATOM 460 C ASN A 31 3.165 2.679 -13.778 1.00 16.66 C ATOM 461 O ASN A 31 3.412 1.564 -13.326 1.00 16.66 O ATOM 462 CB ASN A 31 4.638 4.434 -14.742 1.00 16.66 C ATOM 463 CG ASN A 31 5.677 3.503 -15.350 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.377 2.350 -15.657 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.892 3.938 -15.540 1.00 50.00 N ATOM 0 H ASN A 31 5.584 2.597 -12.752 1.00 16.66 H new ATOM 0 HA ASN A 31 3.464 4.627 -13.013 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.838 4.611 -15.461 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.092 5.401 -14.526 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.597 3.322 -15.944 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.137 4.895 -15.284 1.00 50.00 H new ATOM 472 N TRP A 32 2.061 2.959 -14.456 1.00 16.66 N ATOM 473 CA TRP A 32 1.064 1.931 -14.691 1.00 16.66 C ATOM 474 C TRP A 32 0.731 1.643 -16.138 1.00 16.66 C ATOM 475 O TRP A 32 0.688 2.542 -16.977 1.00 16.66 O ATOM 476 CB TRP A 32 -0.206 2.443 -14.092 1.00 16.66 C ATOM 477 CG TRP A 32 0.156 3.738 -13.586 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.247 4.872 -14.279 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.625 3.989 -12.307 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.666 5.865 -13.427 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.940 5.343 -12.183 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.769 3.153 -11.238 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.409 5.844 -10.998 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.236 3.633 -10.065 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.565 4.974 -9.924 1.00 16.66 C ATOM 0 H TRP A 32 1.837 3.874 -14.846 1.00 16.66 H new ATOM 0 HA TRP A 32 1.473 1.012 -14.270 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.001 2.511 -14.835 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.567 1.789 -13.298 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.029 4.990 -15.330 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.761 6.849 -13.680 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.510 2.109 -11.330 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.652 6.892 -10.899 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.355 2.964 -9.225 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.942 5.342 -8.981 1.00 16.66 H new ATOM 496 N TYR A 33 0.377 0.396 -16.385 1.00 16.66 N ATOM 497 CA TYR A 33 -0.099 0.003 -17.702 1.00 16.66 C ATOM 498 C TYR A 33 -1.328 -0.887 -17.568 1.00 16.66 C ATOM 499 O TYR A 33 -1.520 -1.528 -16.534 1.00 16.66 O ATOM 500 CB TYR A 33 0.962 -0.773 -18.487 1.00 16.66 C ATOM 501 CG TYR A 33 2.312 -0.488 -17.926 1.00 16.66 C ATOM 502 CD1 TYR A 33 3.069 0.593 -18.390 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.809 -1.316 -16.935 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.325 0.839 -17.857 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.057 -1.077 -16.398 1.00 16.66 C ATOM 506 CZ TYR A 33 4.828 0.007 -16.855 1.00 50.00 C ATOM 507 OH TYR A 33 6.074 0.255 -16.322 1.00 50.00 O ATOM 0 H TYR A 33 0.409 -0.358 -15.699 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.338 0.921 -18.239 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.755 -1.842 -18.437 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.928 -0.491 -19.539 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.675 1.236 -19.163 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.220 -2.149 -16.582 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.912 1.671 -18.216 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.443 -1.724 -15.624 1.00 16.66 H new ATOM 0 HH TYR A 33 6.075 1.134 -15.889 1.00 50.00 H new ATOM 517 N HIS A 34 -2.131 -0.961 -18.632 1.00 16.66 N ATOM 518 CA HIS A 34 -3.267 -1.838 -18.626 1.00 16.66 C ATOM 519 C HIS A 34 -2.701 -3.234 -18.684 1.00 16.66 C ATOM 520 O HIS A 34 -1.726 -3.478 -19.399 1.00 16.66 O ATOM 521 CB HIS A 34 -4.149 -1.599 -19.851 1.00 16.66 C ATOM 522 CG HIS A 34 -4.029 -0.165 -20.282 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.429 0.227 -21.480 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.488 0.981 -19.702 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.579 1.564 -21.575 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.210 2.069 -20.514 1.00 16.66 N ATOM 0 H HIS A 34 -2.005 -0.425 -19.491 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.884 -1.672 -17.743 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -3.848 -2.260 -20.664 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.187 -1.834 -19.616 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -2.966 -0.382 -22.155 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -4.994 1.033 -18.749 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.230 2.154 -22.409 1.00 16.66 H new ATOM 534 N GLY A 35 -3.264 -4.139 -17.934 1.00 16.66 N ATOM 535 CA GLY A 35 -2.732 -5.481 -17.933 1.00 16.66 C ATOM 536 C GLY A 35 -2.454 -5.960 -19.343 1.00 16.66 C ATOM 537 O GLY A 35 -1.417 -6.564 -19.609 1.00 16.66 O ATOM 0 H GLY A 35 -4.070 -3.984 -17.329 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.813 -5.510 -17.348 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.439 -6.155 -17.450 1.00 16.66 H new ATOM 541 N ARG A 36 -3.372 -5.673 -20.248 1.00 16.66 N ATOM 542 CA ARG A 36 -3.187 -6.071 -21.628 1.00 16.66 C ATOM 543 C ARG A 36 -2.272 -5.086 -22.321 1.00 16.66 C ATOM 544 O ARG A 36 -1.670 -5.402 -23.346 1.00 16.66 O ATOM 545 CB ARG A 36 -4.534 -6.147 -22.354 1.00 16.66 C ATOM 546 CG ARG A 36 -5.425 -4.976 -21.917 1.00 16.66 C ATOM 547 CD ARG A 36 -6.317 -5.410 -20.750 1.00 50.00 C ATOM 548 NE ARG A 36 -7.456 -6.174 -21.248 1.00 50.00 N ATOM 549 CZ ARG A 36 -8.504 -5.567 -21.791 1.00 50.00 C ATOM 550 NH1 ARG A 36 -8.531 -4.266 -21.874 1.00 50.00 N ATOM 551 NH2 ARG A 36 -9.505 -6.273 -22.240 1.00 50.00 N ATOM 0 H ARG A 36 -4.240 -5.173 -20.055 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.733 -7.062 -21.652 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.379 -6.116 -23.432 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -5.026 -7.094 -22.130 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -4.807 -4.129 -21.619 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -6.040 -4.644 -22.753 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -5.743 -6.014 -20.048 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -6.667 -4.534 -20.204 1.00 50.00 H new ATOM 0 HE ARG A 36 -7.447 -7.192 -21.178 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.747 -3.716 -21.522 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.336 -3.798 -22.291 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -9.482 -7.291 -22.174 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -10.311 -5.807 -22.657 1.00 50.00 H new ATOM 564 N CYS A 37 -2.159 -3.890 -21.757 1.00 16.66 N ATOM 565 CA CYS A 37 -1.297 -2.897 -22.355 1.00 16.66 C ATOM 566 C CYS A 37 0.088 -3.498 -22.537 1.00 16.66 C ATOM 567 O CYS A 37 0.857 -3.080 -23.403 1.00 16.66 O ATOM 568 CB CYS A 37 -1.210 -1.633 -21.488 1.00 16.66 C ATOM 569 SG CYS A 37 -1.226 -0.125 -22.535 1.00 16.66 S ATOM 0 H CYS A 37 -2.642 -3.595 -20.908 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.713 -2.606 -23.319 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.047 -1.606 -20.790 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.298 -1.658 -20.891 1.00 16.66 H new ATOM 0 HG CYS A 37 -2.293 0.571 -22.277 1.00 16.66 H new ATOM 574 N VAL A 38 0.392 -4.487 -21.699 1.00 16.66 N ATOM 575 CA VAL A 38 1.683 -5.158 -21.749 1.00 16.66 C ATOM 576 C VAL A 38 1.513 -6.669 -21.891 1.00 16.66 C ATOM 577 O VAL A 38 2.480 -7.426 -21.805 1.00 16.66 O ATOM 578 CB VAL A 38 2.473 -4.810 -20.492 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.353 -3.311 -20.269 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.899 -5.525 -19.270 1.00 16.66 C ATOM 0 H VAL A 38 -0.239 -4.839 -20.979 1.00 16.66 H new ATOM 0 HA VAL A 38 2.232 -4.814 -22.625 1.00 16.66 H new ATOM 0 HB VAL A 38 3.510 -5.119 -20.622 1.00 16.66 H new ATOM 0 HG11 VAL A 38 2.909 -3.031 -19.375 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.760 -2.781 -21.130 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.304 -3.045 -20.142 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.480 -5.260 -18.387 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.862 -5.223 -19.126 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.945 -6.603 -19.424 1.00 16.66 H new ATOM 590 N GLY A 39 0.278 -7.096 -22.139 1.00 16.66 N ATOM 591 CA GLY A 39 -0.010 -8.517 -22.329 1.00 16.66 C ATOM 592 C GLY A 39 0.072 -9.305 -21.033 1.00 16.66 C ATOM 593 O GLY A 39 0.670 -10.379 -20.987 1.00 16.66 O ATOM 0 H GLY A 39 -0.535 -6.485 -22.213 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -1.007 -8.629 -22.756 1.00 16.66 H new ATOM 0 HA3 GLY A 39 0.694 -8.934 -23.049 1.00 16.66 H new ATOM 597 N ILE A 40 -0.529 -8.771 -19.985 1.00 16.66 N ATOM 598 CA ILE A 40 -0.517 -9.438 -18.693 1.00 16.66 C ATOM 599 C ILE A 40 -1.903 -10.000 -18.375 1.00 16.66 C ATOM 600 O ILE A 40 -2.887 -9.644 -19.024 1.00 16.66 O ATOM 601 CB ILE A 40 -0.089 -8.430 -17.614 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.078 -9.009 -16.790 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.278 -8.092 -16.712 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.088 -8.399 -15.391 1.00 16.66 C ATOM 0 H ILE A 40 -1.029 -7.882 -20.001 1.00 16.66 H new ATOM 0 HA ILE A 40 0.190 -10.267 -18.717 1.00 16.66 H new ATOM 0 HB ILE A 40 0.249 -7.511 -18.093 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.982 -10.093 -16.722 1.00 16.66 H new ATOM 0 HG13 ILE A 40 2.024 -8.804 -17.291 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.966 -7.377 -15.951 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.078 -7.657 -17.312 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.639 -9.001 -16.230 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.917 -8.816 -14.818 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.206 -7.318 -15.466 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.148 -8.627 -14.888 1.00 16.66 H new ATOM 616 N LEU A 41 -1.979 -10.860 -17.363 1.00 16.66 N ATOM 617 CA LEU A 41 -3.259 -11.432 -16.967 1.00 16.66 C ATOM 618 C LEU A 41 -4.213 -10.324 -16.549 1.00 16.66 C ATOM 619 O LEU A 41 -3.808 -9.182 -16.330 1.00 16.66 O ATOM 620 CB LEU A 41 -3.117 -12.464 -15.846 1.00 25.00 C ATOM 621 CG LEU A 41 -2.631 -13.801 -16.418 1.00 25.00 C ATOM 622 CD1 LEU A 41 -1.170 -13.678 -16.857 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.748 -14.881 -15.340 1.00 50.00 C ATOM 0 H LEU A 41 -1.181 -11.172 -16.810 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.664 -11.957 -17.832 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.413 -12.103 -15.096 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.075 -12.601 -15.344 1.00 25.00 H new ATOM 0 HG LEU A 41 -3.242 -14.070 -17.279 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.830 -14.631 -17.262 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.084 -12.907 -17.622 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.554 -13.408 -15.999 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.404 -15.834 -15.741 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.135 -14.606 -14.481 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.788 -14.973 -15.029 1.00 50.00 H new ATOM 635 N GLN A 42 -5.484 -10.668 -16.477 1.00 16.66 N ATOM 636 CA GLN A 42 -6.518 -9.704 -16.128 1.00 16.66 C ATOM 637 C GLN A 42 -6.550 -9.452 -14.630 1.00 16.66 C ATOM 638 O GLN A 42 -6.422 -8.316 -14.174 1.00 16.66 O ATOM 639 CB GLN A 42 -7.868 -10.253 -16.610 1.00 16.66 C ATOM 640 CG GLN A 42 -9.027 -9.720 -15.753 1.00 16.66 C ATOM 641 CD GLN A 42 -10.165 -10.731 -15.758 1.00 25.00 C ATOM 642 OE1 GLN A 42 -9.884 -12.002 -15.642 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -11.334 -10.360 -15.866 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.830 -11.611 -16.656 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.305 -8.750 -16.611 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.025 -9.974 -17.652 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.855 -11.342 -16.570 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.688 -9.543 -14.732 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.374 -8.764 -16.144 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.548 -9.367 -15.956 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -12.089 -11.046 -15.865 1.00 25.00 H new ATOM 652 N SER A 43 -6.713 -10.522 -13.874 1.00 16.66 N ATOM 653 CA SER A 43 -6.752 -10.413 -12.432 1.00 16.66 C ATOM 654 C SER A 43 -5.364 -10.095 -11.917 1.00 16.66 C ATOM 655 O SER A 43 -5.192 -9.699 -10.766 1.00 16.66 O ATOM 656 CB SER A 43 -7.257 -11.718 -11.813 1.00 50.00 C ATOM 657 OG SER A 43 -8.605 -11.934 -12.209 1.00 50.00 O ATOM 0 H SER A 43 -6.820 -11.470 -14.234 1.00 16.66 H new ATOM 0 HA SER A 43 -7.436 -9.612 -12.151 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.633 -12.552 -12.135 1.00 50.00 H new ATOM 0 HB3 SER A 43 -7.188 -11.669 -10.726 1.00 50.00 H new ATOM 0 HG SER A 43 -8.932 -12.770 -11.816 1.00 50.00 H new ATOM 663 N GLU A 44 -4.370 -10.295 -12.785 1.00 16.66 N ATOM 664 CA GLU A 44 -2.987 -10.061 -12.408 1.00 16.66 C ATOM 665 C GLU A 44 -2.848 -8.783 -11.618 1.00 16.66 C ATOM 666 O GLU A 44 -1.862 -8.588 -10.926 1.00 16.66 O ATOM 667 CB GLU A 44 -2.063 -10.028 -13.629 1.00 16.66 C ATOM 668 CG GLU A 44 -0.887 -10.992 -13.374 1.00 16.66 C ATOM 669 CD GLU A 44 -0.042 -11.167 -14.627 1.00 25.00 C ATOM 670 OE1 GLU A 44 -0.572 -10.969 -15.700 1.00 50.00 O ATOM 671 OE2 GLU A 44 1.123 -11.497 -14.491 1.00 50.00 O ATOM 0 H GLU A 44 -4.502 -10.616 -13.744 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.684 -10.897 -11.778 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.608 -10.323 -14.526 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.694 -9.016 -13.799 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.267 -10.608 -12.564 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -1.270 -11.960 -13.051 1.00 16.66 H new ATOM 679 N ALA A 45 -3.829 -7.916 -11.726 1.00 16.66 N ATOM 680 CA ALA A 45 -3.787 -6.666 -11.002 1.00 16.66 C ATOM 681 C ALA A 45 -3.931 -6.901 -9.492 1.00 16.66 C ATOM 682 O ALA A 45 -3.153 -6.373 -8.698 1.00 16.66 O ATOM 683 CB ALA A 45 -4.913 -5.759 -11.512 1.00 25.00 C ATOM 0 H ALA A 45 -4.659 -8.051 -12.303 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.823 -6.186 -11.171 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.891 -4.812 -10.972 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.776 -5.573 -12.577 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.874 -6.246 -11.350 1.00 25.00 H new ATOM 689 N GLU A 46 -4.947 -7.672 -9.098 1.00 16.66 N ATOM 690 CA GLU A 46 -5.202 -7.932 -7.675 1.00 16.66 C ATOM 691 C GLU A 46 -4.441 -9.135 -7.104 1.00 16.66 C ATOM 692 O GLU A 46 -3.925 -9.070 -5.989 1.00 16.66 O ATOM 693 CB GLU A 46 -6.705 -8.134 -7.460 1.00 25.00 C ATOM 694 CG GLU A 46 -7.012 -8.203 -5.961 1.00 25.00 C ATOM 695 CD GLU A 46 -6.768 -6.843 -5.317 1.00 25.00 C ATOM 696 OE1 GLU A 46 -6.844 -5.852 -6.024 1.00 50.00 O ATOM 697 OE2 GLU A 46 -6.508 -6.812 -4.125 1.00 50.00 O ATOM 0 H GLU A 46 -5.602 -8.124 -9.736 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.834 -7.059 -7.136 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.260 -7.314 -7.916 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.031 -9.052 -7.950 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -8.047 -8.507 -5.807 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.384 -8.957 -5.487 1.00 25.00 H new ATOM 705 N LEU A 47 -4.420 -10.237 -7.834 1.00 16.66 N ATOM 706 CA LEU A 47 -3.771 -11.460 -7.352 1.00 16.66 C ATOM 707 C LEU A 47 -2.319 -11.233 -6.958 1.00 16.66 C ATOM 708 O LEU A 47 -1.766 -11.989 -6.158 1.00 16.66 O ATOM 709 CB LEU A 47 -3.843 -12.539 -8.431 1.00 16.66 C ATOM 710 CG LEU A 47 -3.416 -11.929 -9.767 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.904 -11.648 -9.768 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.787 -12.871 -10.925 1.00 16.66 C ATOM 0 H LEU A 47 -4.841 -10.318 -8.760 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.306 -11.779 -6.458 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.193 -13.375 -8.173 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.856 -12.934 -8.503 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.943 -10.985 -9.904 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.615 -11.214 -10.725 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.663 -10.950 -8.966 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.361 -12.580 -9.613 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.478 -12.425 -11.870 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.281 -13.827 -10.792 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.865 -13.029 -10.934 1.00 16.66 H new ATOM 724 N ILE A 48 -1.696 -10.210 -7.514 1.00 16.66 N ATOM 725 CA ILE A 48 -0.303 -9.938 -7.190 1.00 16.66 C ATOM 726 C ILE A 48 -0.216 -9.092 -5.942 1.00 16.66 C ATOM 727 O ILE A 48 -1.223 -8.620 -5.413 1.00 16.66 O ATOM 728 CB ILE A 48 0.411 -9.196 -8.324 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.507 -8.113 -8.868 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.801 -10.154 -9.455 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.498 -6.913 -7.948 1.00 25.00 C ATOM 0 H ILE A 48 -2.120 -9.564 -8.180 1.00 16.66 H new ATOM 0 HA ILE A 48 0.183 -10.901 -7.037 1.00 16.66 H new ATOM 0 HB ILE A 48 1.323 -8.752 -7.926 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.183 -7.818 -9.866 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.522 -8.500 -8.964 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.306 -9.598 -10.245 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.470 -10.922 -9.067 1.00 25.00 H new ATOM 0 HG23 ILE A 48 -0.096 -10.625 -9.859 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.159 -6.144 -8.347 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.844 -7.211 -6.958 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.515 -6.519 -7.874 1.00 25.00 H new ATOM 743 N ASP A 49 0.998 -8.933 -5.472 1.00 25.00 N ATOM 744 CA ASP A 49 1.247 -8.177 -4.269 1.00 25.00 C ATOM 745 C ASP A 49 2.712 -7.767 -4.222 1.00 25.00 C ATOM 746 O ASP A 49 3.203 -7.231 -3.229 1.00 25.00 O ATOM 747 CB ASP A 49 0.887 -9.063 -3.100 1.00 25.00 C ATOM 748 CG ASP A 49 1.115 -8.335 -1.780 1.00 25.00 C ATOM 749 OD1 ASP A 49 0.223 -7.615 -1.362 1.00 50.00 O ATOM 750 OD2 ASP A 49 2.178 -8.507 -1.207 1.00 50.00 O ATOM 0 H ASP A 49 1.834 -9.321 -5.909 1.00 25.00 H new ATOM 0 HA ASP A 49 0.650 -7.266 -4.237 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.157 -9.368 -3.177 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.488 -9.972 -3.128 1.00 25.00 H new ATOM 756 N GLU A 50 3.379 -8.020 -5.335 1.00 16.66 N ATOM 757 CA GLU A 50 4.776 -7.692 -5.518 1.00 16.66 C ATOM 758 C GLU A 50 4.964 -7.411 -6.996 1.00 16.66 C ATOM 759 O GLU A 50 5.980 -7.766 -7.594 1.00 16.66 O ATOM 760 CB GLU A 50 5.659 -8.863 -5.083 1.00 50.00 C ATOM 761 CG GLU A 50 5.284 -10.113 -5.883 1.00 50.00 C ATOM 762 CD GLU A 50 6.065 -11.316 -5.365 1.00 50.00 C ATOM 763 OE1 GLU A 50 6.931 -11.121 -4.530 1.00 50.00 O ATOM 764 OE2 GLU A 50 5.781 -12.417 -5.811 1.00 50.00 O ATOM 0 H GLU A 50 2.955 -8.466 -6.148 1.00 16.66 H new ATOM 0 HA GLU A 50 5.059 -6.829 -4.915 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.709 -8.618 -5.242 1.00 50.00 H new ATOM 0 HB3 GLU A 50 5.533 -9.050 -4.017 1.00 50.00 H new ATOM 0 HG2 GLU A 50 4.213 -10.301 -5.800 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.499 -9.957 -6.940 1.00 50.00 H new ATOM 772 N TYR A 51 3.936 -6.796 -7.577 1.00 16.66 N ATOM 773 CA TYR A 51 3.937 -6.495 -8.988 1.00 16.66 C ATOM 774 C TYR A 51 4.973 -5.465 -9.357 1.00 16.66 C ATOM 775 O TYR A 51 5.249 -4.516 -8.622 1.00 16.66 O ATOM 776 CB TYR A 51 2.582 -5.971 -9.443 1.00 16.66 C ATOM 777 CG TYR A 51 2.745 -5.530 -10.874 1.00 16.66 C ATOM 778 CD1 TYR A 51 2.525 -6.435 -11.914 1.00 16.66 C ATOM 779 CD2 TYR A 51 3.169 -4.227 -11.152 1.00 16.66 C ATOM 780 CE1 TYR A 51 2.725 -6.033 -13.237 1.00 16.66 C ATOM 781 CE2 TYR A 51 3.364 -3.825 -12.477 1.00 16.66 C ATOM 782 CZ TYR A 51 3.142 -4.730 -13.521 1.00 16.66 C ATOM 783 OH TYR A 51 3.331 -4.340 -14.829 1.00 16.66 O ATOM 0 H TYR A 51 3.095 -6.500 -7.082 1.00 16.66 H new ATOM 0 HA TYR A 51 4.170 -7.436 -9.487 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.820 -6.746 -9.362 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.259 -5.140 -8.817 1.00 16.66 H new ATOM 0 HD1 TYR A 51 2.201 -7.442 -11.697 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.346 -3.532 -10.344 1.00 16.66 H new ATOM 0 HE1 TYR A 51 2.557 -6.732 -14.043 1.00 16.66 H new ATOM 0 HE2 TYR A 51 3.686 -2.817 -12.694 1.00 16.66 H new ATOM 0 HH TYR A 51 2.723 -4.842 -15.411 1.00 16.66 H new ATOM 793 N VAL A 52 5.501 -5.666 -10.542 1.00 16.66 N ATOM 794 CA VAL A 52 6.480 -4.772 -11.117 1.00 16.66 C ATOM 795 C VAL A 52 6.159 -4.582 -12.585 1.00 16.66 C ATOM 796 O VAL A 52 5.508 -5.427 -13.196 1.00 16.66 O ATOM 797 CB VAL A 52 7.887 -5.326 -10.973 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.892 -4.204 -11.302 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.083 -5.832 -9.537 1.00 50.00 C ATOM 0 H VAL A 52 5.262 -6.459 -11.138 1.00 16.66 H new ATOM 0 HA VAL A 52 6.439 -3.820 -10.588 1.00 16.66 H new ATOM 0 HB VAL A 52 8.047 -6.159 -11.658 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.908 -4.585 -11.203 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.731 -3.860 -12.324 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.748 -3.373 -10.612 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.091 -6.231 -9.426 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.940 -5.008 -8.838 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.357 -6.617 -9.325 1.00 50.00 H new ATOM 809 N CYS A 53 6.631 -3.495 -13.157 1.00 16.66 N ATOM 810 CA CYS A 53 6.402 -3.236 -14.527 1.00 16.66 C ATOM 811 C CYS A 53 7.299 -4.120 -15.329 1.00 16.66 C ATOM 812 O CYS A 53 8.285 -4.656 -14.819 1.00 16.66 O ATOM 813 CB CYS A 53 6.664 -1.773 -14.856 1.00 16.66 C ATOM 814 SG CYS A 53 8.106 -1.126 -13.911 1.00 16.66 S ATOM 0 H CYS A 53 7.178 -2.782 -12.674 1.00 16.66 H new ATOM 0 HA CYS A 53 5.359 -3.443 -14.768 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.848 -1.665 -15.925 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.779 -1.181 -14.624 1.00 16.66 H new ATOM 0 HG CYS A 53 8.839 -0.386 -14.690 1.00 16.66 H new ATOM 819 N PRO A 54 6.977 -4.309 -16.548 1.00 16.66 N ATOM 820 CA PRO A 54 7.763 -5.176 -17.426 1.00 16.66 C ATOM 821 C PRO A 54 8.985 -4.456 -17.975 1.00 16.66 C ATOM 822 O PRO A 54 10.003 -5.076 -18.286 1.00 16.66 O ATOM 823 CB PRO A 54 6.739 -5.515 -18.473 1.00 16.66 C ATOM 824 CG PRO A 54 5.968 -4.268 -18.659 1.00 16.66 C ATOM 825 CD PRO A 54 5.824 -3.707 -17.256 1.00 16.66 C ATOM 0 HA PRO A 54 8.197 -6.054 -16.948 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.212 -5.831 -19.403 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.096 -6.334 -18.149 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.490 -3.571 -19.315 1.00 16.66 H new ATOM 0 HG3 PRO A 54 4.996 -4.464 -19.111 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.867 -2.618 -17.248 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.875 -3.992 -16.801 1.00 16.66 H new ATOM 833 N GLN A 55 8.890 -3.136 -18.037 1.00 16.66 N ATOM 834 CA GLN A 55 10.007 -2.322 -18.487 1.00 16.66 C ATOM 835 C GLN A 55 10.993 -2.190 -17.338 1.00 16.66 C ATOM 836 O GLN A 55 12.198 -2.043 -17.533 1.00 16.66 O ATOM 837 CB GLN A 55 9.520 -0.937 -18.920 1.00 16.66 C ATOM 838 CG GLN A 55 8.625 -1.073 -20.154 1.00 16.66 C ATOM 839 CD GLN A 55 8.098 0.297 -20.568 1.00 50.00 C ATOM 840 OE1 GLN A 55 8.045 1.215 -19.749 1.00 50.00 O ATOM 841 NE2 GLN A 55 7.708 0.491 -21.796 1.00 50.00 N ATOM 0 H GLN A 55 8.055 -2.609 -17.783 1.00 16.66 H new ATOM 0 HA GLN A 55 10.487 -2.795 -19.344 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.968 -0.464 -18.108 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.371 -0.294 -19.144 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.188 -1.519 -20.974 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.792 -1.742 -19.938 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.753 -0.272 -22.472 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.358 1.405 -22.081 1.00 50.00 H new ATOM 850 N CYS A 56 10.439 -2.251 -16.130 1.00 16.66 N ATOM 851 CA CYS A 56 11.223 -2.148 -14.908 1.00 16.66 C ATOM 852 C CYS A 56 12.214 -3.303 -14.816 1.00 16.66 C ATOM 853 O CYS A 56 13.336 -3.141 -14.337 1.00 16.66 O ATOM 854 CB CYS A 56 10.291 -2.209 -13.691 1.00 16.66 C ATOM 855 SG CYS A 56 8.917 -0.981 -13.823 1.00 16.66 S ATOM 0 H CYS A 56 9.438 -2.373 -15.974 1.00 16.66 H new ATOM 0 HA CYS A 56 11.764 -1.202 -14.923 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.875 -3.213 -13.601 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.864 -2.018 -12.784 1.00 16.66 H new ATOM 0 HG CYS A 56 8.374 -0.810 -12.654 1.00 16.66 H new ATOM 954 N ARG B 2 2.229 -1.335 -5.372 1.00 0.00 N ATOM 955 CA ARG B 2 1.240 -0.283 -5.563 1.00 0.00 C ATOM 956 C ARG B 2 0.469 -0.518 -6.859 1.00 0.00 C ATOM 957 O ARG B 2 0.634 0.208 -7.841 1.00 0.00 O ATOM 958 CB ARG B 2 1.917 1.098 -5.590 1.00 0.00 C ATOM 959 CG ARG B 2 3.395 0.949 -5.954 1.00 0.00 C ATOM 960 CD ARG B 2 4.040 2.334 -6.003 1.00 0.00 C ATOM 961 NE ARG B 2 5.452 2.226 -6.348 1.00 0.00 N ATOM 962 CZ ARG B 2 5.834 1.844 -7.560 1.00 0.00 C ATOM 963 NH1 ARG B 2 4.941 1.543 -8.463 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.104 1.771 -7.849 1.00 0.00 N ATOM 0 HA ARG B 2 0.542 -0.307 -4.726 1.00 0.00 H new ATOM 0 HB2 ARG B 2 1.419 1.742 -6.314 1.00 0.00 H new ATOM 0 HB3 ARG B 2 1.820 1.579 -4.616 1.00 0.00 H new ATOM 0 HG2 ARG B 2 3.902 0.324 -5.219 1.00 0.00 H new ATOM 0 HG3 ARG B 2 3.496 0.453 -6.919 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.527 2.955 -6.737 1.00 0.00 H new ATOM 0 HD3 ARG B 2 3.932 2.827 -5.037 1.00 0.00 H new ATOM 0 HE ARG B 2 6.158 2.448 -5.646 1.00 0.00 H new ATOM 0 HH11 ARG B 2 3.948 1.601 -8.237 1.00 0.00 H new ATOM 0 HH12 ARG B 2 5.236 1.250 -9.394 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.802 2.007 -7.144 1.00 0.00 H new ATOM 0 HH22 ARG B 2 7.399 1.477 -8.780 1.00 0.00 H new ATOM 977 N THR B 3 -0.384 -1.535 -6.849 1.00 0.00 N ATOM 978 CA THR B 3 -1.189 -1.851 -8.018 1.00 0.00 C ATOM 979 C THR B 3 -2.229 -0.756 -8.211 1.00 0.00 C ATOM 980 O THR B 3 -2.793 -0.252 -7.239 1.00 0.00 O ATOM 981 CB THR B 3 -1.895 -3.194 -7.822 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.949 -4.155 -7.377 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.512 -3.655 -9.150 1.00 0.00 C ATOM 0 H THR B 3 -0.534 -2.150 -6.049 1.00 0.00 H new ATOM 0 HA THR B 3 -0.545 -1.915 -8.895 1.00 0.00 H new ATOM 0 HB THR B 3 -2.687 -3.086 -7.081 1.00 0.00 H new ATOM 0 HG1 THR B 3 -1.358 -4.723 -6.690 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.014 -4.612 -9.005 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.235 -2.914 -9.492 1.00 0.00 H new ATOM 0 HG23 THR B 3 -1.726 -3.767 -9.897 1.00 0.00 H new