USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 ASN : amide:sc= 0.398 K(o=0.4,f=-11!) USER MOD Set 1.2: A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00289) USER MOD Single : A 10 MET CE :methyl 177:sc= 0 (180deg=-0.0103) USER MOD Single : A 13 SER OG : rot -77:sc= 1.23 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.832 K(o=0.83,f=-7.8!) USER MOD Single : A 22 HIS : no HD1:sc= 1.01 K(o=1,f=-3.9!) USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00407 USER MOD Single : A 25 ASN : amide:sc= 0.408 X(o=0.41,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.699 K(o=0.7,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.744 -4.215 1.534 1.00 0.00 N ATOM 80 CA TRP A 6 -4.623 -3.294 1.337 1.00 0.00 C ATOM 81 C TRP A 6 -3.944 -2.878 2.647 1.00 0.00 C ATOM 82 O TRP A 6 -4.599 -2.573 3.643 1.00 0.00 O ATOM 83 CB TRP A 6 -5.112 -2.061 0.619 1.00 0.00 C ATOM 84 CG TRP A 6 -5.542 -2.280 -0.793 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.799 -2.192 -1.268 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.694 -2.296 -1.966 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.787 -2.267 -2.646 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.505 -2.318 -3.136 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.309 -2.198 -2.141 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -4.966 -2.310 -4.430 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.762 -2.160 -3.425 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.571 -2.237 -4.573 1.00 0.00 C ATOM 0 HA TRP A 6 -3.877 -3.824 0.745 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.950 -1.643 1.177 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.318 -1.314 0.629 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.685 -2.079 -0.661 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.625 -2.283 -3.227 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.660 -2.152 -1.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.609 -2.359 -5.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.692 -2.069 -3.539 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.123 -2.240 -5.556 1.00 0.00 H new ATOM 103 N GLU A 7 -2.613 -2.814 2.605 1.00 0.00 N ATOM 104 CA GLU A 7 -1.748 -2.570 3.763 1.00 0.00 C ATOM 105 C GLU A 7 -0.452 -1.845 3.342 1.00 0.00 C ATOM 106 O GLU A 7 0.074 -2.114 2.259 1.00 0.00 O ATOM 107 CB GLU A 7 -1.444 -3.946 4.370 1.00 0.00 C ATOM 108 CG GLU A 7 -1.000 -3.904 5.830 1.00 0.00 C ATOM 109 CD GLU A 7 -0.773 -5.343 6.299 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.305 -5.887 5.947 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.703 -5.910 6.913 1.00 0.00 O ATOM 0 H GLU A 7 -2.089 -2.934 1.738 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.236 -1.922 4.491 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.334 -4.570 4.291 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.664 -4.427 3.779 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.085 -3.321 5.933 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.758 -3.418 6.445 1.00 0.00 H new ATOM 118 N LYS A 8 0.073 -0.923 4.169 1.00 0.00 N ATOM 119 CA LYS A 8 1.244 -0.099 3.805 1.00 0.00 C ATOM 120 C LYS A 8 2.508 -0.946 3.659 1.00 0.00 C ATOM 121 O LYS A 8 2.787 -1.827 4.474 1.00 0.00 O ATOM 122 CB LYS A 8 1.452 1.037 4.813 1.00 0.00 C ATOM 123 CG LYS A 8 2.428 2.109 4.291 1.00 0.00 C ATOM 124 CD LYS A 8 2.482 3.345 5.205 1.00 0.00 C ATOM 125 CE LYS A 8 3.074 3.069 6.595 1.00 0.00 C ATOM 126 NZ LYS A 8 4.519 2.747 6.530 1.00 0.00 N ATOM 0 H LYS A 8 -0.297 -0.728 5.099 1.00 0.00 H new ATOM 0 HA LYS A 8 1.039 0.347 2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.492 1.501 5.037 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.833 0.626 5.748 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.426 1.678 4.207 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.127 2.414 3.289 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.074 4.120 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.473 3.741 5.323 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.925 3.941 7.232 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.539 2.241 7.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.882 2.584 7.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.658 1.890 5.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.032 3.540 6.096 1.00 0.00 H new ATOM 140 N ARG A 9 3.312 -0.649 2.642 1.00 0.00 N ATOM 141 CA ARG A 9 4.450 -1.464 2.198 1.00 0.00 C ATOM 142 C ARG A 9 5.643 -0.570 1.824 1.00 0.00 C ATOM 143 O ARG A 9 5.464 0.606 1.517 1.00 0.00 O ATOM 144 CB ARG A 9 3.927 -2.336 1.029 1.00 0.00 C ATOM 145 CG ARG A 9 4.520 -3.755 0.927 1.00 0.00 C ATOM 146 CD ARG A 9 3.878 -4.849 1.818 1.00 0.00 C ATOM 147 NE ARG A 9 3.373 -4.365 3.119 1.00 0.00 N ATOM 148 CZ ARG A 9 2.593 -4.979 4.001 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.070 -6.171 3.869 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.273 -4.362 5.098 1.00 0.00 N ATOM 0 H ARG A 9 3.189 0.194 2.082 1.00 0.00 H new ATOM 0 HA ARG A 9 4.831 -2.114 2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.844 -2.422 1.122 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.126 -1.812 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.449 -4.078 -0.111 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.581 -3.698 1.171 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.054 -5.307 1.271 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.615 -5.631 1.998 1.00 0.00 H new ATOM 0 HE ARG A 9 3.666 -3.423 3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.251 -6.717 3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.481 -6.554 4.609 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.620 -3.419 5.272 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.675 -4.821 5.785 1.00 0.00 H new ATOM 164 N MET A 10 6.864 -1.112 1.907 1.00 0.00 N ATOM 165 CA MET A 10 8.111 -0.353 1.728 1.00 0.00 C ATOM 166 C MET A 10 9.111 -1.092 0.833 1.00 0.00 C ATOM 167 O MET A 10 9.416 -2.266 1.072 1.00 0.00 O ATOM 168 CB MET A 10 8.737 -0.035 3.096 1.00 0.00 C ATOM 169 CG MET A 10 9.847 1.020 2.978 1.00 0.00 C ATOM 170 SD MET A 10 10.948 1.134 4.412 1.00 0.00 S ATOM 171 CE MET A 10 11.981 -0.330 4.143 1.00 0.00 C ATOM 0 H MET A 10 7.017 -2.101 2.103 1.00 0.00 H new ATOM 0 HA MET A 10 7.861 0.581 1.224 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.964 0.324 3.776 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.146 -0.947 3.531 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.446 0.798 2.095 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.386 1.994 2.814 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.751 -0.379 4.913 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.362 -1.226 4.191 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.453 -0.267 3.162 1.00 0.00 H new ATOM 181 N PHE A 11 9.641 -0.380 -0.164 1.00 0.00 N ATOM 182 CA PHE A 11 10.648 -0.845 -1.109 1.00 0.00 C ATOM 183 C PHE A 11 12.057 -0.883 -0.501 1.00 0.00 C ATOM 184 O PHE A 11 12.784 0.116 -0.455 1.00 0.00 O ATOM 185 CB PHE A 11 10.613 0.060 -2.338 1.00 0.00 C ATOM 186 CG PHE A 11 9.344 -0.060 -3.149 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.099 -1.235 -3.886 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.433 1.011 -3.210 1.00 0.00 C ATOM 189 CE1 PHE A 11 7.973 -1.319 -4.720 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.343 0.949 -4.091 1.00 0.00 C ATOM 191 CZ PHE A 11 7.110 -0.218 -4.838 1.00 0.00 C ATOM 0 H PHE A 11 9.362 0.585 -0.339 1.00 0.00 H new ATOM 0 HA PHE A 11 10.412 -1.872 -1.386 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.732 1.095 -2.019 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.464 -0.177 -2.976 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.778 -2.072 -3.809 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.573 1.878 -2.581 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.771 -2.227 -5.269 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.683 1.798 -4.195 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.263 -0.268 -5.506 1.00 0.00 H new ATOM 201 N ARG A 12 12.463 -2.075 -0.052 1.00 0.00 N ATOM 202 CA ARG A 12 13.848 -2.339 0.356 1.00 0.00 C ATOM 203 C ARG A 12 14.773 -2.063 -0.839 1.00 0.00 C ATOM 204 O ARG A 12 14.410 -2.348 -1.981 1.00 0.00 O ATOM 205 CB ARG A 12 13.998 -3.786 0.862 1.00 0.00 C ATOM 206 CG ARG A 12 13.443 -4.033 2.277 1.00 0.00 C ATOM 207 CD ARG A 12 11.933 -3.791 2.411 1.00 0.00 C ATOM 208 NE ARG A 12 11.423 -4.248 3.712 1.00 0.00 N ATOM 209 CZ ARG A 12 10.146 -4.329 4.065 1.00 0.00 C ATOM 210 NH1 ARG A 12 9.171 -3.909 3.292 1.00 0.00 N ATOM 211 NH2 ARG A 12 9.824 -4.847 5.227 1.00 0.00 N ATOM 0 H ARG A 12 11.845 -2.881 0.039 1.00 0.00 H new ATOM 0 HA ARG A 12 14.125 -1.682 1.180 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.491 -4.454 0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.055 -4.053 0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.662 -5.061 2.567 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.967 -3.385 2.979 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.723 -2.728 2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.408 -4.313 1.611 1.00 0.00 H new ATOM 0 HE ARG A 12 12.114 -4.529 4.408 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.382 -3.502 2.381 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.203 -3.990 3.603 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.554 -5.185 5.854 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.844 -4.911 5.503 1.00 0.00 H new ATOM 225 N SER A 13 15.943 -1.478 -0.558 1.00 0.00 N ATOM 226 CA SER A 13 16.990 -0.977 -1.477 1.00 0.00 C ATOM 227 C SER A 13 16.824 0.488 -1.916 1.00 0.00 C ATOM 228 O SER A 13 17.804 1.060 -2.386 1.00 0.00 O ATOM 229 CB SER A 13 17.253 -1.880 -2.697 1.00 0.00 C ATOM 230 OG SER A 13 16.198 -1.803 -3.629 1.00 0.00 O ATOM 0 H SER A 13 16.214 -1.325 0.413 1.00 0.00 H new ATOM 0 HA SER A 13 17.879 -1.015 -0.847 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.186 -1.585 -3.176 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.376 -2.912 -2.368 1.00 0.00 H new ATOM 0 HG SER A 13 15.436 -2.328 -3.305 1.00 0.00 H new ATOM 236 N ASN A 14 15.657 1.128 -1.716 1.00 0.00 N ATOM 237 CA ASN A 14 15.532 2.583 -1.922 1.00 0.00 C ATOM 238 C ASN A 14 14.722 3.338 -0.848 1.00 0.00 C ATOM 239 O ASN A 14 14.834 4.558 -0.765 1.00 0.00 O ATOM 240 CB ASN A 14 15.057 2.880 -3.361 1.00 0.00 C ATOM 241 CG ASN A 14 13.585 2.599 -3.647 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.780 2.463 -2.732 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.240 2.553 -4.933 1.00 0.00 N ATOM 0 H ASN A 14 14.798 0.668 -1.416 1.00 0.00 H new ATOM 0 HA ASN A 14 16.534 2.991 -1.793 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.256 3.929 -3.580 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.660 2.291 -4.051 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.266 2.399 -5.195 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.950 2.672 -5.656 1.00 0.00 H new ATOM 249 N GLY A 15 13.925 2.645 -0.024 1.00 0.00 N ATOM 250 CA GLY A 15 13.179 3.242 1.089 1.00 0.00 C ATOM 251 C GLY A 15 11.864 3.914 0.677 1.00 0.00 C ATOM 252 O GLY A 15 11.218 4.536 1.518 1.00 0.00 O ATOM 0 H GLY A 15 13.779 1.640 -0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.963 2.467 1.824 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.812 3.980 1.581 1.00 0.00 H new ATOM 256 N THR A 16 11.454 3.793 -0.592 1.00 0.00 N ATOM 257 CA THR A 16 10.135 4.255 -1.053 1.00 0.00 C ATOM 258 C THR A 16 9.021 3.455 -0.363 1.00 0.00 C ATOM 259 O THR A 16 9.232 2.346 0.123 1.00 0.00 O ATOM 260 CB THR A 16 10.064 4.171 -2.588 1.00 0.00 C ATOM 261 OG1 THR A 16 11.062 5.018 -3.105 1.00 0.00 O ATOM 262 CG2 THR A 16 8.734 4.590 -3.229 1.00 0.00 C ATOM 0 H THR A 16 12.024 3.374 -1.327 1.00 0.00 H new ATOM 0 HA THR A 16 9.989 5.299 -0.777 1.00 0.00 H new ATOM 0 HB THR A 16 10.190 3.116 -2.829 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.044 4.985 -4.084 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.804 4.489 -4.312 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.933 3.951 -2.856 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.519 5.628 -2.975 1.00 0.00 H new ATOM 270 N VAL A 17 7.808 4.002 -0.360 1.00 0.00 N ATOM 271 CA VAL A 17 6.630 3.480 0.336 1.00 0.00 C ATOM 272 C VAL A 17 5.456 3.457 -0.636 1.00 0.00 C ATOM 273 O VAL A 17 5.357 4.284 -1.540 1.00 0.00 O ATOM 274 CB VAL A 17 6.322 4.307 1.606 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.903 4.134 2.173 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.284 3.901 2.729 1.00 0.00 C ATOM 0 H VAL A 17 7.608 4.864 -0.867 1.00 0.00 H new ATOM 0 HA VAL A 17 6.822 2.462 0.675 1.00 0.00 H new ATOM 0 HB VAL A 17 6.431 5.344 1.288 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.788 4.755 3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.172 4.435 1.423 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.742 3.089 2.437 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.066 4.484 3.623 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.160 2.841 2.948 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.311 4.089 2.414 1.00 0.00 H new ATOM 286 N TYR A 18 4.590 2.471 -0.432 1.00 0.00 N ATOM 287 CA TYR A 18 3.420 2.163 -1.240 1.00 0.00 C ATOM 288 C TYR A 18 2.422 1.360 -0.391 1.00 0.00 C ATOM 289 O TYR A 18 2.546 1.308 0.834 1.00 0.00 O ATOM 290 CB TYR A 18 3.868 1.446 -2.528 1.00 0.00 C ATOM 291 CG TYR A 18 4.430 0.040 -2.399 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.646 -0.198 -1.727 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.775 -1.022 -3.052 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.201 -1.490 -1.700 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.324 -2.319 -3.027 1.00 0.00 C ATOM 296 CZ TYR A 18 5.544 -2.553 -2.353 1.00 0.00 C ATOM 297 OH TYR A 18 6.099 -3.795 -2.332 1.00 0.00 O ATOM 0 H TYR A 18 4.694 1.826 0.351 1.00 0.00 H new ATOM 0 HA TYR A 18 2.901 3.068 -1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.013 1.404 -3.202 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.624 2.066 -3.010 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.154 0.616 -1.231 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.847 -0.841 -3.574 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.130 -1.668 -1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.814 -3.132 -3.522 1.00 0.00 H new ATOM 0 HH TYR A 18 5.525 -4.418 -2.825 1.00 0.00 H new ATOM 307 N TYR A 19 1.425 0.744 -1.020 1.00 0.00 N ATOM 308 CA TYR A 19 0.448 -0.127 -0.389 1.00 0.00 C ATOM 309 C TYR A 19 0.326 -1.405 -1.214 1.00 0.00 C ATOM 310 O TYR A 19 0.512 -1.418 -2.433 1.00 0.00 O ATOM 311 CB TYR A 19 -0.905 0.591 -0.246 1.00 0.00 C ATOM 312 CG TYR A 19 -1.114 1.269 1.096 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.402 2.439 1.423 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.042 0.739 2.016 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.615 3.071 2.660 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.305 1.401 3.228 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.591 2.576 3.549 1.00 0.00 C ATOM 318 OH TYR A 19 -1.856 3.248 4.701 1.00 0.00 O ATOM 0 H TYR A 19 1.273 0.845 -2.024 1.00 0.00 H new ATOM 0 HA TYR A 19 0.776 -0.388 0.617 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.992 1.338 -1.035 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.705 -0.132 -0.403 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.309 2.851 0.722 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.555 -0.183 1.788 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.030 3.938 2.930 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.048 1.013 3.909 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.554 2.776 5.202 1.00 0.00 H new ATOM 328 N PHE A 20 -0.005 -2.488 -0.519 1.00 0.00 N ATOM 329 CA PHE A 20 -0.035 -3.837 -1.055 1.00 0.00 C ATOM 330 C PHE A 20 -1.276 -4.552 -0.544 1.00 0.00 C ATOM 331 O PHE A 20 -1.537 -4.552 0.659 1.00 0.00 O ATOM 332 CB PHE A 20 1.235 -4.539 -0.593 1.00 0.00 C ATOM 333 CG PHE A 20 1.428 -5.928 -1.163 1.00 0.00 C ATOM 334 CD1 PHE A 20 2.112 -6.088 -2.381 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.920 -7.056 -0.490 1.00 0.00 C ATOM 336 CE1 PHE A 20 2.241 -7.365 -2.955 1.00 0.00 C ATOM 337 CE2 PHE A 20 1.074 -8.336 -1.052 1.00 0.00 C ATOM 338 CZ PHE A 20 1.717 -8.488 -2.291 1.00 0.00 C ATOM 0 H PHE A 20 -0.268 -2.445 0.466 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.077 -3.835 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.094 -3.926 -0.866 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.223 -4.605 0.495 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.539 -5.229 -2.876 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.413 -6.938 0.456 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.742 -7.483 -3.905 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.697 -9.203 -0.530 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.809 -9.469 -2.734 1.00 0.00 H new ATOM 348 N ASN A 21 -2.053 -5.133 -1.454 1.00 0.00 N ATOM 349 CA ASN A 21 -3.213 -5.922 -1.092 1.00 0.00 C ATOM 350 C ASN A 21 -2.783 -7.362 -0.829 1.00 0.00 C ATOM 351 O ASN A 21 -2.647 -8.138 -1.768 1.00 0.00 O ATOM 352 CB ASN A 21 -4.300 -5.804 -2.163 1.00 0.00 C ATOM 353 CG ASN A 21 -5.622 -6.297 -1.604 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.736 -7.435 -1.183 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.634 -5.456 -1.514 1.00 0.00 N ATOM 0 H ASN A 21 -1.892 -5.067 -2.459 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.654 -5.540 -0.171 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.395 -4.767 -2.487 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.024 -6.388 -3.041 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.512 -5.758 -1.092 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.538 -4.504 -1.866 1.00 0.00 H new ATOM 362 N HIS A 22 -2.562 -7.741 0.431 1.00 0.00 N ATOM 363 CA HIS A 22 -2.139 -9.117 0.738 1.00 0.00 C ATOM 364 C HIS A 22 -3.255 -10.164 0.606 1.00 0.00 C ATOM 365 O HIS A 22 -2.981 -11.357 0.703 1.00 0.00 O ATOM 366 CB HIS A 22 -1.429 -9.170 2.092 1.00 0.00 C ATOM 367 CG HIS A 22 -2.232 -8.682 3.266 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.231 -9.395 3.929 1.00 0.00 N ATOM 369 CD2 HIS A 22 -1.965 -7.537 3.953 1.00 0.00 C ATOM 370 CE1 HIS A 22 -3.522 -8.672 5.022 1.00 0.00 C ATOM 371 NE2 HIS A 22 -2.765 -7.562 5.071 1.00 0.00 N ATOM 0 H HIS A 22 -2.665 -7.132 1.243 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.422 -9.402 -0.032 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.127 -10.200 2.284 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.517 -8.577 2.027 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.264 -6.763 3.675 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.262 -8.944 5.760 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.781 -6.859 5.810 1.00 0.00 H new ATOM 379 N ILE A 23 -4.488 -9.732 0.315 1.00 0.00 N ATOM 380 CA ILE A 23 -5.623 -10.606 0.009 1.00 0.00 C ATOM 381 C ILE A 23 -5.714 -10.912 -1.502 1.00 0.00 C ATOM 382 O ILE A 23 -6.089 -12.026 -1.860 1.00 0.00 O ATOM 383 CB ILE A 23 -6.894 -9.973 0.629 1.00 0.00 C ATOM 384 CG1 ILE A 23 -6.856 -10.187 2.163 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.196 -10.498 0.015 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.072 -9.653 2.934 1.00 0.00 C ATOM 0 H ILE A 23 -4.728 -8.741 0.286 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.496 -11.590 0.459 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.888 -8.907 0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.762 -11.255 2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.959 -9.709 2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.046 -10.013 0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.209 -10.279 -1.053 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.261 -11.576 0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.945 -9.854 3.998 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.160 -8.578 2.775 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.975 -10.148 2.577 1.00 0.00 H new ATOM 398 N THR A 24 -5.336 -9.976 -2.391 1.00 0.00 N ATOM 399 CA THR A 24 -5.365 -10.178 -3.860 1.00 0.00 C ATOM 400 C THR A 24 -3.990 -10.297 -4.527 1.00 0.00 C ATOM 401 O THR A 24 -3.896 -10.864 -5.615 1.00 0.00 O ATOM 402 CB THR A 24 -6.132 -9.060 -4.580 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.427 -7.841 -4.522 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.539 -8.828 -4.029 1.00 0.00 C ATOM 0 H THR A 24 -5.000 -9.053 -2.115 1.00 0.00 H new ATOM 0 HA THR A 24 -5.873 -11.137 -3.965 1.00 0.00 H new ATOM 0 HB THR A 24 -6.226 -9.401 -5.611 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.936 -7.146 -4.989 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.020 -8.024 -4.586 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.125 -9.741 -4.131 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.477 -8.553 -2.976 1.00 0.00 H new ATOM 412 N ASN A 25 -2.939 -9.798 -3.866 1.00 0.00 N ATOM 413 CA ASN A 25 -1.529 -9.617 -4.266 1.00 0.00 C ATOM 414 C ASN A 25 -1.247 -8.305 -5.035 1.00 0.00 C ATOM 415 O ASN A 25 -0.128 -8.115 -5.511 1.00 0.00 O ATOM 416 CB ASN A 25 -0.949 -10.846 -5.002 1.00 0.00 C ATOM 417 CG ASN A 25 -1.129 -12.158 -4.258 1.00 0.00 C ATOM 418 OD1 ASN A 25 -0.303 -12.562 -3.456 1.00 0.00 O ATOM 419 ND2 ASN A 25 -2.212 -12.861 -4.523 1.00 0.00 N ATOM 0 H ASN A 25 -3.071 -9.466 -2.910 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.995 -9.523 -3.321 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.424 -10.927 -5.980 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.115 -10.683 -5.176 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.367 -13.754 -4.055 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.895 -12.512 -5.196 1.00 0.00 H new ATOM 426 N ALA A 26 -2.229 -7.403 -5.184 1.00 0.00 N ATOM 427 CA ALA A 26 -2.030 -6.130 -5.891 1.00 0.00 C ATOM 428 C ALA A 26 -1.075 -5.152 -5.165 1.00 0.00 C ATOM 429 O ALA A 26 -0.853 -5.256 -3.959 1.00 0.00 O ATOM 430 CB ALA A 26 -3.404 -5.483 -6.107 1.00 0.00 C ATOM 0 H ALA A 26 -3.174 -7.534 -4.822 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.544 -6.350 -6.841 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.281 -4.535 -6.631 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.030 -6.148 -6.702 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.878 -5.305 -5.142 1.00 0.00 H new ATOM 436 N SER A 27 -0.584 -4.132 -5.882 1.00 0.00 N ATOM 437 CA SER A 27 0.197 -3.004 -5.343 1.00 0.00 C ATOM 438 C SER A 27 -0.246 -1.680 -5.967 1.00 0.00 C ATOM 439 O SER A 27 -0.488 -1.619 -7.171 1.00 0.00 O ATOM 440 CB SER A 27 1.694 -3.170 -5.599 1.00 0.00 C ATOM 441 OG SER A 27 1.952 -3.469 -6.958 1.00 0.00 O ATOM 0 H SER A 27 -0.723 -4.065 -6.890 1.00 0.00 H new ATOM 0 HA SER A 27 0.014 -2.995 -4.269 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.217 -2.255 -5.320 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.087 -3.967 -4.968 1.00 0.00 H new ATOM 0 HG SER A 27 2.918 -3.568 -7.094 1.00 0.00 H new ATOM 447 N GLN A 28 -0.293 -0.625 -5.153 1.00 0.00 N ATOM 448 CA GLN A 28 -0.653 0.746 -5.528 1.00 0.00 C ATOM 449 C GLN A 28 0.140 1.692 -4.619 1.00 0.00 C ATOM 450 O GLN A 28 0.435 1.329 -3.486 1.00 0.00 O ATOM 451 CB GLN A 28 -2.181 0.898 -5.374 1.00 0.00 C ATOM 452 CG GLN A 28 -2.762 2.310 -5.554 1.00 0.00 C ATOM 453 CD GLN A 28 -2.289 3.020 -6.816 1.00 0.00 C ATOM 454 OE1 GLN A 28 -1.427 3.886 -6.765 1.00 0.00 O ATOM 455 NE2 GLN A 28 -2.799 2.666 -7.979 1.00 0.00 N ATOM 0 H GLN A 28 -0.069 -0.706 -4.161 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.405 0.985 -6.562 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.662 0.239 -6.097 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.459 0.541 -4.382 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.850 2.244 -5.573 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.494 2.915 -4.688 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.518 1.944 -8.022 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.475 3.114 -8.836 1.00 0.00 H new ATOM 464 N PHE A 29 0.529 2.878 -5.095 1.00 0.00 N ATOM 465 CA PHE A 29 1.289 3.830 -4.278 1.00 0.00 C ATOM 466 C PHE A 29 0.343 4.758 -3.499 1.00 0.00 C ATOM 467 O PHE A 29 0.694 5.186 -2.399 1.00 0.00 O ATOM 468 CB PHE A 29 2.316 4.587 -5.132 1.00 0.00 C ATOM 469 CG PHE A 29 3.545 3.814 -5.628 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.544 2.414 -5.846 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.719 4.541 -5.924 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.659 1.785 -6.424 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.846 3.902 -6.470 1.00 0.00 C ATOM 474 CZ PHE A 29 5.809 2.525 -6.740 1.00 0.00 C ATOM 0 H PHE A 29 0.331 3.202 -6.041 1.00 0.00 H new ATOM 0 HA PHE A 29 1.861 3.279 -3.531 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.797 4.986 -6.004 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.669 5.440 -4.553 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.681 1.827 -5.566 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.752 5.603 -5.728 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.631 0.725 -6.627 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.740 4.470 -6.682 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.662 2.037 -7.189 1.00 0.00 H new ATOM 484 N GLU A 30 -0.862 5.032 -4.024 1.00 0.00 N ATOM 485 CA GLU A 30 -1.908 5.714 -3.250 1.00 0.00 C ATOM 486 C GLU A 30 -2.429 4.786 -2.138 1.00 0.00 C ATOM 487 O GLU A 30 -2.464 3.566 -2.278 1.00 0.00 O ATOM 488 CB GLU A 30 -3.064 6.182 -4.152 1.00 0.00 C ATOM 489 CG GLU A 30 -3.376 7.681 -4.020 1.00 0.00 C ATOM 490 CD GLU A 30 -4.019 8.043 -2.676 1.00 0.00 C ATOM 491 OE1 GLU A 30 -3.307 7.980 -1.644 1.00 0.00 O ATOM 492 OE2 GLU A 30 -5.226 8.372 -2.663 1.00 0.00 O ATOM 0 H GLU A 30 -1.134 4.792 -4.977 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.469 6.602 -2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.817 5.960 -5.190 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.959 5.610 -3.908 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.454 8.250 -4.141 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.043 7.980 -4.828 1.00 0.00 H new ATOM 499 N ARG A 31 -2.766 5.392 -1.003 1.00 0.00 N ATOM 500 CA ARG A 31 -3.129 4.744 0.263 1.00 0.00 C ATOM 501 C ARG A 31 -4.634 4.461 0.434 1.00 0.00 C ATOM 502 O ARG A 31 -5.383 5.404 0.708 1.00 0.00 O ATOM 503 CB ARG A 31 -2.576 5.549 1.453 1.00 0.00 C ATOM 504 CG ARG A 31 -1.104 6.001 1.300 1.00 0.00 C ATOM 505 CD ARG A 31 -0.879 7.409 0.721 1.00 0.00 C ATOM 506 NE ARG A 31 -1.322 8.460 1.658 1.00 0.00 N ATOM 507 CZ ARG A 31 -2.554 8.937 1.793 1.00 0.00 C ATOM 508 NH1 ARG A 31 -3.477 8.835 0.869 1.00 0.00 N ATOM 509 NH2 ARG A 31 -2.897 9.491 2.929 1.00 0.00 N ATOM 0 H ARG A 31 -2.796 6.409 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.662 3.759 0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.199 6.431 1.598 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.664 4.944 2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.628 5.954 2.280 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.590 5.282 0.661 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.179 7.545 0.495 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.421 7.507 -0.219 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.607 8.862 2.265 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.266 8.368 -0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.407 9.222 1.032 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.222 9.551 3.692 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.839 9.863 3.051 1.00 0.00 H new