USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 143:sc= 0.107 USER MOD Set 1.2: A 17 CYS SG : rot -94:sc= -4.16 USER MOD Set 1.3: A 21 ASN : amide:sc= -2.22 K(o=-7,f=-14!) USER MOD Set 1.4: A 28 CYS SG : rot -12:sc= 0.896 USER MOD Set 1.5: A 31 CYS SG : rot -42:sc= -1.67 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -22:sc= 0.656 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.016 -12.890 1.308 1.00 0.00 N ATOM 101 CA TYR A 11 -1.591 -12.495 0.028 1.00 0.00 C ATOM 102 C TYR A 11 -2.667 -11.430 0.219 1.00 0.00 C ATOM 103 O TYR A 11 -3.298 -11.352 1.273 1.00 0.00 O ATOM 104 CB TYR A 11 -2.182 -13.711 -0.687 1.00 0.00 C ATOM 105 CG TYR A 11 -3.581 -14.060 -0.231 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.692 -13.466 -0.816 1.00 0.00 C ATOM 107 CD2 TYR A 11 -3.792 -14.985 0.784 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.972 -13.781 -0.403 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.068 -15.307 1.203 1.00 0.00 C ATOM 110 CZ TYR A 11 -6.155 -14.702 0.607 1.00 0.00 C ATOM 111 OH TYR A 11 -7.428 -15.020 1.021 1.00 0.00 O ATOM 0 HA TYR A 11 -0.794 -12.074 -0.585 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.196 -13.520 -1.760 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.531 -14.570 -0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.553 -12.745 -1.608 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.944 -15.460 1.253 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.825 -13.309 -0.868 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.214 -16.029 1.993 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.382 -15.685 1.739 1.00 0.00 H new ATOM 121 N TRP A 12 -2.871 -10.614 -0.809 1.00 0.00 N ATOM 122 CA TRP A 12 -3.871 -9.553 -0.756 1.00 0.00 C ATOM 123 C TRP A 12 -4.839 -9.659 -1.928 1.00 0.00 C ATOM 124 O TRP A 12 -4.437 -9.961 -3.052 1.00 0.00 O ATOM 125 CB TRP A 12 -3.192 -8.183 -0.761 1.00 0.00 C ATOM 126 CG TRP A 12 -2.197 -8.017 -1.870 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.934 -8.533 -1.922 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.384 -7.284 -3.086 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.323 -8.165 -3.097 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.192 -7.399 -3.828 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.441 -6.543 -3.620 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.031 -6.799 -5.075 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.280 -5.949 -4.857 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.083 -6.080 -5.574 1.00 0.00 C ATOM 0 H TRP A 12 -2.358 -10.666 -1.689 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.436 -9.666 0.169 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.954 -7.408 -0.847 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.689 -8.031 0.194 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.481 -9.141 -1.153 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.623 -8.421 -3.379 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.368 -6.436 -3.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.109 -6.898 -5.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.091 -5.374 -5.279 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.989 -5.604 -6.539 1.00 0.00 H new ATOM 145 N ASP A 13 -6.116 -9.409 -1.660 1.00 0.00 N ATOM 146 CA ASP A 13 -7.142 -9.475 -2.694 1.00 0.00 C ATOM 147 C ASP A 13 -7.165 -8.192 -3.520 1.00 0.00 C ATOM 148 O ASP A 13 -7.011 -7.094 -2.984 1.00 0.00 O ATOM 149 CB ASP A 13 -8.515 -9.717 -2.066 1.00 0.00 C ATOM 150 CG ASP A 13 -9.099 -8.461 -1.449 1.00 0.00 C ATOM 151 OD1 ASP A 13 -9.603 -7.606 -2.208 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.053 -8.333 -0.208 1.00 0.00 O ATOM 0 H ASP A 13 -6.465 -9.159 -0.735 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.903 -10.307 -3.356 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.198 -10.096 -2.827 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.430 -10.489 -1.301 1.00 0.00 H new ATOM 157 N CYS A 14 -7.357 -8.339 -4.826 1.00 0.00 N ATOM 158 CA CYS A 14 -7.399 -7.193 -5.727 1.00 0.00 C ATOM 159 C CYS A 14 -8.812 -6.622 -5.815 1.00 0.00 C ATOM 160 O CYS A 14 -9.783 -7.280 -5.442 1.00 0.00 O ATOM 161 CB CYS A 14 -6.912 -7.595 -7.120 1.00 0.00 C ATOM 162 SG CYS A 14 -6.838 -6.216 -8.308 1.00 0.00 S ATOM 0 H CYS A 14 -7.486 -9.241 -5.285 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.739 -6.423 -5.327 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.920 -8.039 -7.033 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.573 -8.366 -7.516 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.802 -6.363 -9.079 1.00 0.00 H new ATOM 167 N SER A 15 -8.917 -5.394 -6.312 1.00 0.00 N ATOM 168 CA SER A 15 -10.210 -4.732 -6.446 1.00 0.00 C ATOM 169 C SER A 15 -10.591 -4.579 -7.915 1.00 0.00 C ATOM 170 O SER A 15 -11.769 -4.625 -8.271 1.00 0.00 O ATOM 171 CB SER A 15 -10.177 -3.360 -5.770 1.00 0.00 C ATOM 172 OG SER A 15 -10.470 -3.466 -4.388 1.00 0.00 O ATOM 0 H SER A 15 -8.123 -4.837 -6.628 1.00 0.00 H new ATOM 0 HA SER A 15 -10.961 -5.352 -5.956 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.194 -2.909 -5.903 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.899 -2.698 -6.248 1.00 0.00 H new ATOM 0 HG SER A 15 -10.441 -2.576 -3.978 1.00 0.00 H new ATOM 178 N VAL A 16 -9.586 -4.396 -8.765 1.00 0.00 N ATOM 179 CA VAL A 16 -9.814 -4.237 -10.197 1.00 0.00 C ATOM 180 C VAL A 16 -10.215 -5.559 -10.840 1.00 0.00 C ATOM 181 O VAL A 16 -11.334 -5.709 -11.333 1.00 0.00 O ATOM 182 CB VAL A 16 -8.561 -3.692 -10.908 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.795 -3.601 -12.408 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.172 -2.336 -10.337 1.00 0.00 C ATOM 0 H VAL A 16 -8.605 -4.354 -8.487 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.627 -3.520 -10.310 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.737 -4.384 -10.735 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.899 -3.214 -12.893 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.022 -4.592 -12.802 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.632 -2.932 -12.606 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.285 -1.966 -10.851 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.993 -1.633 -10.478 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.959 -2.437 -9.273 1.00 0.00 H new ATOM 194 N CYS A 17 -9.295 -6.518 -10.831 1.00 0.00 N ATOM 195 CA CYS A 17 -9.551 -7.830 -11.414 1.00 0.00 C ATOM 196 C CYS A 17 -9.817 -8.866 -10.325 1.00 0.00 C ATOM 197 O CYS A 17 -10.144 -10.017 -10.614 1.00 0.00 O ATOM 198 CB CYS A 17 -8.365 -8.270 -12.274 1.00 0.00 C ATOM 199 SG CYS A 17 -6.848 -8.616 -11.326 1.00 0.00 S ATOM 0 H CYS A 17 -8.365 -6.411 -10.426 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.438 -7.754 -12.043 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.645 -9.165 -12.830 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.153 -7.492 -13.007 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.101 -7.552 -11.299 1.00 0.00 H new ATOM 204 N THR A 18 -9.673 -8.448 -9.071 1.00 0.00 N ATOM 205 CA THR A 18 -9.896 -9.339 -7.939 1.00 0.00 C ATOM 206 C THR A 18 -9.030 -10.588 -8.043 1.00 0.00 C ATOM 207 O THR A 18 -9.422 -11.667 -7.599 1.00 0.00 O ATOM 208 CB THR A 18 -11.375 -9.760 -7.838 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.676 -10.733 -8.845 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.292 -8.557 -7.997 1.00 0.00 C ATOM 0 H THR A 18 -9.403 -7.499 -8.814 1.00 0.00 H new ATOM 0 HA THR A 18 -9.622 -8.784 -7.042 1.00 0.00 H new ATOM 0 HB THR A 18 -11.541 -10.194 -6.852 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.028 -10.658 -9.576 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.331 -8.879 -7.922 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.079 -7.831 -7.212 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.124 -8.098 -8.971 1.00 0.00 H new ATOM 218 N PHE A 19 -7.848 -10.436 -8.632 1.00 0.00 N ATOM 219 CA PHE A 19 -6.925 -11.553 -8.794 1.00 0.00 C ATOM 220 C PHE A 19 -6.110 -11.774 -7.524 1.00 0.00 C ATOM 221 O PHE A 19 -5.716 -10.821 -6.852 1.00 0.00 O ATOM 222 CB PHE A 19 -5.988 -11.300 -9.977 1.00 0.00 C ATOM 223 CG PHE A 19 -5.030 -12.427 -10.235 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.461 -13.595 -10.843 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.698 -12.319 -9.870 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.582 -14.635 -11.080 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.813 -13.355 -10.105 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.256 -14.514 -10.712 1.00 0.00 C ATOM 0 H PHE A 19 -7.507 -9.550 -9.005 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.511 -12.451 -8.989 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.585 -11.129 -10.873 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.421 -10.387 -9.793 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.496 -13.694 -11.135 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.347 -11.414 -9.396 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.931 -15.541 -11.552 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.777 -13.258 -9.815 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.567 -15.324 -10.899 1.00 0.00 H new ATOM 238 N ARG A 20 -5.861 -13.039 -7.200 1.00 0.00 N ATOM 239 CA ARG A 20 -5.095 -13.387 -6.010 1.00 0.00 C ATOM 240 C ARG A 20 -3.603 -13.164 -6.239 1.00 0.00 C ATOM 241 O ARG A 20 -2.964 -13.899 -6.990 1.00 0.00 O ATOM 242 CB ARG A 20 -5.350 -14.844 -5.621 1.00 0.00 C ATOM 243 CG ARG A 20 -4.966 -15.168 -4.186 1.00 0.00 C ATOM 244 CD ARG A 20 -5.062 -16.660 -3.907 1.00 0.00 C ATOM 245 NE ARG A 20 -6.393 -17.045 -3.445 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.917 -18.251 -3.637 1.00 0.00 C ATOM 247 NH1 ARG A 20 -6.225 -19.183 -4.277 1.00 0.00 N ATOM 248 NH2 ARG A 20 -8.134 -18.526 -3.186 1.00 0.00 N ATOM 0 H ARG A 20 -6.179 -13.840 -7.746 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.421 -12.739 -5.197 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.406 -15.070 -5.765 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.790 -15.494 -6.294 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.949 -14.826 -3.994 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.619 -14.626 -3.502 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.818 -17.215 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.323 -16.937 -3.155 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.951 -16.350 -2.948 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.288 -18.975 -4.623 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.629 -20.108 -4.423 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.668 -17.811 -2.692 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.536 -19.452 -3.334 1.00 0.00 H new ATOM 262 N ASN A 21 -3.055 -12.144 -5.587 1.00 0.00 N ATOM 263 CA ASN A 21 -1.639 -11.823 -5.721 1.00 0.00 C ATOM 264 C ASN A 21 -0.879 -12.172 -4.444 1.00 0.00 C ATOM 265 O ASN A 21 -1.454 -12.205 -3.357 1.00 0.00 O ATOM 266 CB ASN A 21 -1.459 -10.339 -6.045 1.00 0.00 C ATOM 267 CG ASN A 21 -2.461 -9.845 -7.070 1.00 0.00 C ATOM 268 OD1 ASN A 21 -2.212 -9.902 -8.275 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.601 -9.357 -6.596 1.00 0.00 N ATOM 0 H ASN A 21 -3.570 -11.525 -4.960 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.233 -12.418 -6.539 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.562 -9.755 -5.130 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.449 -10.171 -6.419 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.313 -9.010 -7.238 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.765 -9.329 -5.590 1.00 0.00 H new ATOM 276 N SER A 22 0.417 -12.432 -4.586 1.00 0.00 N ATOM 277 CA SER A 22 1.255 -12.781 -3.445 1.00 0.00 C ATOM 278 C SER A 22 1.742 -11.528 -2.724 1.00 0.00 C ATOM 279 O SER A 22 2.121 -10.543 -3.356 1.00 0.00 O ATOM 280 CB SER A 22 2.452 -13.618 -3.902 1.00 0.00 C ATOM 281 OG SER A 22 2.059 -14.944 -4.210 1.00 0.00 O ATOM 0 H SER A 22 0.909 -12.408 -5.479 1.00 0.00 H new ATOM 0 HA SER A 22 0.654 -13.368 -2.750 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.908 -13.158 -4.778 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.210 -13.633 -3.119 1.00 0.00 H new ATOM 0 HG SER A 22 2.841 -15.458 -4.501 1.00 0.00 H new ATOM 287 N ALA A 23 1.728 -11.574 -1.396 1.00 0.00 N ATOM 288 CA ALA A 23 2.169 -10.444 -0.588 1.00 0.00 C ATOM 289 C ALA A 23 3.398 -9.779 -1.198 1.00 0.00 C ATOM 290 O ALA A 23 3.362 -8.605 -1.564 1.00 0.00 O ATOM 291 CB ALA A 23 2.463 -10.896 0.835 1.00 0.00 C ATOM 0 H ALA A 23 1.416 -12.382 -0.857 1.00 0.00 H new ATOM 0 HA ALA A 23 1.364 -9.709 -0.566 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.791 -10.042 1.427 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.560 -11.318 1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.248 -11.652 0.822 1.00 0.00 H new ATOM 297 N GLU A 24 4.484 -10.538 -1.305 1.00 0.00 N ATOM 298 CA GLU A 24 5.725 -10.020 -1.870 1.00 0.00 C ATOM 299 C GLU A 24 5.439 -9.063 -3.024 1.00 0.00 C ATOM 300 O GLU A 24 5.971 -7.954 -3.070 1.00 0.00 O ATOM 301 CB GLU A 24 6.610 -11.171 -2.355 1.00 0.00 C ATOM 302 CG GLU A 24 8.090 -10.830 -2.382 1.00 0.00 C ATOM 303 CD GLU A 24 8.958 -12.027 -2.719 1.00 0.00 C ATOM 304 OE1 GLU A 24 9.272 -12.810 -1.797 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.323 -12.182 -3.903 1.00 0.00 O ATOM 0 H GLU A 24 4.530 -11.513 -1.008 1.00 0.00 H new ATOM 0 HA GLU A 24 6.250 -9.472 -1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.456 -12.034 -1.707 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.295 -11.464 -3.357 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.264 -10.042 -3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.386 -10.433 -1.411 1.00 0.00 H new ATOM 312 N ALA A 25 4.595 -9.500 -3.953 1.00 0.00 N ATOM 313 CA ALA A 25 4.237 -8.682 -5.105 1.00 0.00 C ATOM 314 C ALA A 25 3.679 -7.332 -4.668 1.00 0.00 C ATOM 315 O ALA A 25 2.579 -7.252 -4.120 1.00 0.00 O ATOM 316 CB ALA A 25 3.230 -9.414 -5.979 1.00 0.00 C ATOM 0 H ALA A 25 4.147 -10.416 -3.930 1.00 0.00 H new ATOM 0 HA ALA A 25 5.141 -8.500 -5.686 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.971 -8.792 -6.836 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.665 -10.350 -6.329 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.331 -9.625 -5.400 1.00 0.00 H new ATOM 322 N PHE A 26 4.443 -6.273 -4.913 1.00 0.00 N ATOM 323 CA PHE A 26 4.025 -4.926 -4.543 1.00 0.00 C ATOM 324 C PHE A 26 2.659 -4.598 -5.138 1.00 0.00 C ATOM 325 O PHE A 26 1.776 -4.085 -4.451 1.00 0.00 O ATOM 326 CB PHE A 26 5.058 -3.901 -5.013 1.00 0.00 C ATOM 327 CG PHE A 26 4.514 -2.505 -5.115 1.00 0.00 C ATOM 328 CD1 PHE A 26 3.886 -1.911 -4.033 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.631 -1.786 -6.294 1.00 0.00 C ATOM 330 CE1 PHE A 26 3.384 -0.626 -4.123 1.00 0.00 C ATOM 331 CE2 PHE A 26 4.132 -0.501 -6.390 1.00 0.00 C ATOM 332 CZ PHE A 26 3.507 0.079 -5.304 1.00 0.00 C ATOM 0 H PHE A 26 5.355 -6.322 -5.366 1.00 0.00 H new ATOM 0 HA PHE A 26 3.949 -4.882 -3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.901 -3.904 -4.322 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.442 -4.205 -5.987 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.787 -2.458 -3.107 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.118 -2.235 -7.147 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.897 -0.175 -3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.231 0.049 -7.314 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.115 1.083 -5.378 1.00 0.00 H new ATOM 342 N LYS A 27 2.492 -4.897 -6.422 1.00 0.00 N ATOM 343 CA LYS A 27 1.235 -4.636 -7.112 1.00 0.00 C ATOM 344 C LYS A 27 0.628 -5.930 -7.646 1.00 0.00 C ATOM 345 O LYS A 27 1.214 -7.004 -7.510 1.00 0.00 O ATOM 346 CB LYS A 27 1.456 -3.651 -8.263 1.00 0.00 C ATOM 347 CG LYS A 27 2.410 -4.164 -9.328 1.00 0.00 C ATOM 348 CD LYS A 27 2.707 -3.100 -10.370 1.00 0.00 C ATOM 349 CE LYS A 27 3.038 -3.718 -11.720 1.00 0.00 C ATOM 350 NZ LYS A 27 4.476 -4.091 -11.822 1.00 0.00 N ATOM 0 H LYS A 27 3.213 -5.321 -7.006 1.00 0.00 H new ATOM 0 HA LYS A 27 0.540 -4.198 -6.395 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.495 -3.425 -8.726 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.844 -2.715 -7.860 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.340 -4.486 -8.860 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.978 -5.039 -9.813 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.846 -2.439 -10.472 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.543 -2.485 -10.036 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.421 -4.603 -11.875 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.789 -3.013 -12.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.661 -4.509 -12.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.064 -3.242 -11.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.708 -4.783 -11.081 1.00 0.00 H new ATOM 364 N CYS A 28 -0.548 -5.819 -8.255 1.00 0.00 N ATOM 365 CA CYS A 28 -1.234 -6.979 -8.810 1.00 0.00 C ATOM 366 C CYS A 28 -0.396 -7.634 -9.904 1.00 0.00 C ATOM 367 O CYS A 28 0.571 -7.051 -10.393 1.00 0.00 O ATOM 368 CB CYS A 28 -2.597 -6.571 -9.372 1.00 0.00 C ATOM 369 SG CYS A 28 -3.815 -7.925 -9.427 1.00 0.00 S ATOM 0 H CYS A 28 -1.046 -4.937 -8.376 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.381 -7.702 -8.007 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.999 -5.759 -8.766 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.460 -6.179 -10.380 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.215 -9.058 -9.211 1.00 0.00 H new ATOM 374 N MET A 29 -0.775 -8.850 -10.284 1.00 0.00 N ATOM 375 CA MET A 29 -0.060 -9.584 -11.321 1.00 0.00 C ATOM 376 C MET A 29 -0.892 -9.672 -12.597 1.00 0.00 C ATOM 377 O MET A 29 -0.351 -9.666 -13.702 1.00 0.00 O ATOM 378 CB MET A 29 0.292 -10.990 -10.831 1.00 0.00 C ATOM 379 CG MET A 29 1.438 -11.632 -11.597 1.00 0.00 C ATOM 380 SD MET A 29 2.287 -12.903 -10.640 1.00 0.00 S ATOM 381 CE MET A 29 3.599 -11.942 -9.890 1.00 0.00 C ATOM 0 H MET A 29 -1.573 -9.348 -9.889 1.00 0.00 H new ATOM 0 HA MET A 29 0.860 -9.044 -11.544 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.554 -10.942 -9.774 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.590 -11.626 -10.913 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.054 -12.072 -12.517 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.153 -10.862 -11.886 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.213 -12.590 -9.265 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.217 -11.499 -10.671 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.166 -11.151 -9.277 1.00 0.00 H new ATOM 391 N MET A 30 -2.208 -9.754 -12.435 1.00 0.00 N ATOM 392 CA MET A 30 -3.114 -9.843 -13.575 1.00 0.00 C ATOM 393 C MET A 30 -3.280 -8.482 -14.243 1.00 0.00 C ATOM 394 O MET A 30 -2.854 -8.281 -15.381 1.00 0.00 O ATOM 395 CB MET A 30 -4.477 -10.376 -13.130 1.00 0.00 C ATOM 396 CG MET A 30 -5.630 -9.895 -13.997 1.00 0.00 C ATOM 397 SD MET A 30 -5.448 -10.378 -15.724 1.00 0.00 S ATOM 398 CE MET A 30 -7.024 -11.177 -16.019 1.00 0.00 C ATOM 0 H MET A 30 -2.671 -9.761 -11.526 1.00 0.00 H new ATOM 0 HA MET A 30 -2.682 -10.534 -14.299 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.454 -11.466 -13.143 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.658 -10.073 -12.099 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.565 -10.298 -13.608 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.699 -8.809 -13.933 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.065 -11.532 -17.049 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.136 -12.022 -15.339 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.831 -10.464 -15.848 1.00 0.00 H new ATOM 408 N CYS A 31 -3.903 -7.549 -13.530 1.00 0.00 N ATOM 409 CA CYS A 31 -4.127 -6.207 -14.054 1.00 0.00 C ATOM 410 C CYS A 31 -2.953 -5.291 -13.722 1.00 0.00 C ATOM 411 O CYS A 31 -2.750 -4.265 -14.371 1.00 0.00 O ATOM 412 CB CYS A 31 -5.421 -5.624 -13.484 1.00 0.00 C ATOM 413 SG CYS A 31 -5.334 -5.216 -11.710 1.00 0.00 S ATOM 0 H CYS A 31 -4.262 -7.698 -12.587 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.215 -6.277 -15.138 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.677 -4.723 -14.041 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.229 -6.338 -13.643 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.711 -6.165 -11.077 1.00 0.00 H new ATOM 418 N ASP A 32 -2.183 -5.669 -12.708 1.00 0.00 N ATOM 419 CA ASP A 32 -1.028 -4.883 -12.289 1.00 0.00 C ATOM 420 C ASP A 32 -1.463 -3.525 -11.746 1.00 0.00 C ATOM 421 O ASP A 32 -0.914 -2.490 -12.121 1.00 0.00 O ATOM 422 CB ASP A 32 -0.063 -4.692 -13.461 1.00 0.00 C ATOM 423 CG ASP A 32 0.394 -6.009 -14.055 1.00 0.00 C ATOM 424 OD1 ASP A 32 -0.365 -6.595 -14.854 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.512 -6.455 -13.720 1.00 0.00 O ATOM 0 H ASP A 32 -2.338 -6.516 -12.160 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.519 -5.426 -11.493 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.549 -4.097 -14.234 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.806 -4.128 -13.124 1.00 0.00 H new ATOM 430 N VAL A 33 -2.454 -3.538 -10.860 1.00 0.00 N ATOM 431 CA VAL A 33 -2.963 -2.309 -10.264 1.00 0.00 C ATOM 432 C VAL A 33 -2.270 -2.012 -8.939 1.00 0.00 C ATOM 433 O VAL A 33 -1.845 -2.925 -8.231 1.00 0.00 O ATOM 434 CB VAL A 33 -4.483 -2.386 -10.030 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.802 -3.358 -8.905 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.046 -1.005 -9.728 1.00 0.00 C ATOM 0 H VAL A 33 -2.920 -4.387 -10.539 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.752 -1.505 -10.969 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.955 -2.755 -10.941 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.881 -3.399 -8.754 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.434 -4.350 -9.166 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.320 -3.023 -7.987 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.121 -1.078 -9.565 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.570 -0.606 -8.832 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.851 -0.340 -10.570 1.00 0.00 H new ATOM 446 N ARG A 34 -2.161 -0.730 -8.609 1.00 0.00 N ATOM 447 CA ARG A 34 -1.519 -0.312 -7.368 1.00 0.00 C ATOM 448 C ARG A 34 -2.331 -0.763 -6.157 1.00 0.00 C ATOM 449 O ARG A 34 -3.561 -0.716 -6.168 1.00 0.00 O ATOM 450 CB ARG A 34 -1.348 1.208 -7.343 1.00 0.00 C ATOM 451 CG ARG A 34 -2.647 1.963 -7.112 1.00 0.00 C ATOM 452 CD ARG A 34 -2.412 3.463 -7.027 1.00 0.00 C ATOM 453 NE ARG A 34 -1.776 3.987 -8.232 1.00 0.00 N ATOM 454 CZ ARG A 34 -1.916 5.239 -8.652 1.00 0.00 C ATOM 455 NH1 ARG A 34 -2.665 6.092 -7.967 1.00 0.00 N ATOM 456 NH2 ARG A 34 -1.305 5.641 -9.759 1.00 0.00 N ATOM 0 H ARG A 34 -2.509 0.038 -9.183 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.537 -0.782 -7.321 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.639 1.473 -6.558 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.912 1.532 -8.288 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.343 1.748 -7.923 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.113 1.614 -6.191 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.364 3.971 -6.870 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.786 3.683 -6.162 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.192 3.357 -8.782 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.136 5.787 -7.115 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.771 7.053 -8.292 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.727 4.988 -10.288 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.413 6.603 -10.081 1.00 0.00 H new