USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 18 ASN : amide:sc= 3.21 K(o=4.2,f=-8.2!) USER MOD Set 1.2: A 21 THR OG1 : rot 76:sc= 0.998 USER MOD Single : A 8 LYS NZ :NH3+ -106:sc= 1.19 (180deg=-0.192) USER MOD Single : A 10 MET CE :methyl -178:sc= 0 (180deg=-0.00656) USER MOD Single : A 11 SER OG : rot -52:sc= 1.2 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 0.843 K(o=0.84,f=-5.5!) USER MOD Single : A 22 ASN : amide:sc= 0.847 K(o=0.85,f=-0.18) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -6.953 -1.881 3.634 1.00 0.00 N ATOM 80 CA TRP A 6 -5.616 -1.330 3.361 1.00 0.00 C ATOM 81 C TRP A 6 -4.598 -1.424 4.494 1.00 0.00 C ATOM 82 O TRP A 6 -4.937 -1.528 5.671 1.00 0.00 O ATOM 83 CB TRP A 6 -5.746 0.162 3.023 1.00 0.00 C ATOM 84 CG TRP A 6 -6.502 0.457 1.783 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.843 0.556 1.669 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.959 0.644 0.449 1.00 0.00 C ATOM 87 NE1 TRP A 6 -8.163 0.748 0.344 1.00 0.00 N ATOM 88 CE2 TRP A 6 -7.043 0.857 -0.439 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.665 0.656 -0.100 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.866 1.088 -1.799 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.470 0.813 -1.487 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.571 1.026 -2.337 1.00 0.00 C ATOM 0 HA TRP A 6 -5.240 -1.948 2.545 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.233 0.668 3.857 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.747 0.587 2.932 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.549 0.495 2.484 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -9.117 0.803 -0.012 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.809 0.543 0.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.712 1.312 -2.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.472 0.770 -1.899 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.420 1.141 -3.400 1.00 0.00 H new ATOM 103 N GLU A 7 -3.335 -1.283 4.090 1.00 0.00 N ATOM 104 CA GLU A 7 -2.164 -1.097 4.932 1.00 0.00 C ATOM 105 C GLU A 7 -1.319 0.029 4.315 1.00 0.00 C ATOM 106 O GLU A 7 -1.045 0.019 3.110 1.00 0.00 O ATOM 107 CB GLU A 7 -1.318 -2.368 4.963 1.00 0.00 C ATOM 108 CG GLU A 7 -1.767 -3.463 5.930 1.00 0.00 C ATOM 109 CD GLU A 7 -0.892 -4.698 5.694 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.355 -4.566 5.722 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.447 -5.769 5.363 1.00 0.00 O ATOM 0 H GLU A 7 -3.092 -1.297 3.099 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.480 -0.856 5.947 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.297 -2.788 3.958 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.294 -2.090 5.214 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.673 -3.122 6.961 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.818 -3.705 5.769 1.00 0.00 H new ATOM 118 N LYS A 8 -0.864 0.973 5.150 1.00 0.00 N ATOM 119 CA LYS A 8 0.128 1.982 4.759 1.00 0.00 C ATOM 120 C LYS A 8 1.521 1.462 5.118 1.00 0.00 C ATOM 121 O LYS A 8 1.739 1.005 6.247 1.00 0.00 O ATOM 122 CB LYS A 8 -0.241 3.383 5.289 1.00 0.00 C ATOM 123 CG LYS A 8 -0.193 3.576 6.814 1.00 0.00 C ATOM 124 CD LYS A 8 1.209 3.942 7.339 1.00 0.00 C ATOM 125 CE LYS A 8 1.505 3.411 8.749 1.00 0.00 C ATOM 126 NZ LYS A 8 1.465 1.927 8.799 1.00 0.00 N ATOM 0 H LYS A 8 -1.175 1.058 6.118 1.00 0.00 H new ATOM 0 HA LYS A 8 0.133 2.134 3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.432 4.108 4.832 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.248 3.623 4.947 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.895 4.361 7.096 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.527 2.659 7.300 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.958 3.551 6.650 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.313 5.027 7.341 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.487 3.759 9.070 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.777 3.818 9.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.595 1.619 9.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.479 1.547 7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.292 1.575 9.322 1.00 0.00 H new ATOM 140 N ARG A 9 2.457 1.514 4.168 1.00 0.00 N ATOM 141 CA ARG A 9 3.773 0.867 4.249 1.00 0.00 C ATOM 142 C ARG A 9 4.892 1.774 3.727 1.00 0.00 C ATOM 143 O ARG A 9 4.639 2.758 3.036 1.00 0.00 O ATOM 144 CB ARG A 9 3.720 -0.439 3.435 1.00 0.00 C ATOM 145 CG ARG A 9 2.813 -1.532 4.029 1.00 0.00 C ATOM 146 CD ARG A 9 2.803 -2.747 3.094 1.00 0.00 C ATOM 147 NE ARG A 9 2.082 -3.903 3.660 1.00 0.00 N ATOM 148 CZ ARG A 9 2.030 -5.117 3.133 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.604 -5.411 1.988 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.383 -6.052 3.779 1.00 0.00 N ATOM 0 H ARG A 9 2.318 2.022 3.294 1.00 0.00 H new ATOM 0 HA ARG A 9 3.999 0.658 5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.376 -0.209 2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.731 -0.835 3.344 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.172 -1.822 5.016 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.800 -1.150 4.158 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.342 -2.466 2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.830 -3.038 2.874 1.00 0.00 H new ATOM 0 HE ARG A 9 1.579 -3.754 4.535 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.112 -4.692 1.473 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.542 -6.358 1.615 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.932 -5.839 4.669 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.329 -6.995 3.393 1.00 0.00 H new ATOM 164 N MET A 10 6.141 1.438 4.056 1.00 0.00 N ATOM 165 CA MET A 10 7.322 2.183 3.619 1.00 0.00 C ATOM 166 C MET A 10 7.656 1.944 2.138 1.00 0.00 C ATOM 167 O MET A 10 7.472 0.849 1.617 1.00 0.00 O ATOM 168 CB MET A 10 8.502 1.861 4.545 1.00 0.00 C ATOM 169 CG MET A 10 9.049 0.434 4.385 1.00 0.00 C ATOM 170 SD MET A 10 10.308 -0.028 5.605 1.00 0.00 S ATOM 171 CE MET A 10 11.709 0.981 5.052 1.00 0.00 C ATOM 0 H MET A 10 6.363 0.632 4.640 1.00 0.00 H new ATOM 0 HA MET A 10 7.104 3.248 3.694 1.00 0.00 H new ATOM 0 HB2 MET A 10 9.306 2.571 4.353 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.189 2.006 5.579 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.219 -0.270 4.453 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.473 0.331 3.386 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.574 0.780 5.684 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.950 0.734 4.018 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.447 2.037 5.121 1.00 0.00 H new ATOM 181 N SER A 11 8.184 2.978 1.478 1.00 0.00 N ATOM 182 CA SER A 11 8.599 2.993 0.072 1.00 0.00 C ATOM 183 C SER A 11 9.999 3.625 -0.055 1.00 0.00 C ATOM 184 O SER A 11 10.228 4.491 -0.905 1.00 0.00 O ATOM 185 CB SER A 11 7.512 3.693 -0.765 1.00 0.00 C ATOM 186 OG SER A 11 7.974 3.999 -2.062 1.00 0.00 O ATOM 0 H SER A 11 8.342 3.876 1.935 1.00 0.00 H new ATOM 0 HA SER A 11 8.694 1.981 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.634 3.051 -0.833 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.199 4.609 -0.264 1.00 0.00 H new ATOM 0 HG SER A 11 8.822 4.486 -2.001 1.00 0.00 H new ATOM 206 N ARG A 13 9.990 7.293 0.875 1.00 0.00 N ATOM 207 CA ARG A 13 8.552 7.558 0.738 1.00 0.00 C ATOM 208 C ARG A 13 7.718 6.614 1.613 1.00 0.00 C ATOM 209 O ARG A 13 8.220 5.644 2.184 1.00 0.00 O ATOM 210 CB ARG A 13 8.171 7.433 -0.752 1.00 0.00 C ATOM 211 CG ARG A 13 8.675 8.614 -1.595 1.00 0.00 C ATOM 212 CD ARG A 13 8.648 8.305 -3.100 1.00 0.00 C ATOM 213 NE ARG A 13 7.278 8.159 -3.629 1.00 0.00 N ATOM 214 CZ ARG A 13 6.516 9.110 -4.157 1.00 0.00 C ATOM 215 NH1 ARG A 13 6.894 10.367 -4.203 1.00 0.00 N ATOM 216 NH2 ARG A 13 5.345 8.803 -4.655 1.00 0.00 N ATOM 0 HA ARG A 13 8.335 8.568 1.086 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.582 6.506 -1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.087 7.365 -0.841 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.059 9.491 -1.395 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.693 8.864 -1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.158 9.103 -3.639 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.205 7.387 -3.288 1.00 0.00 H new ATOM 0 HE ARG A 13 6.872 7.225 -3.584 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.801 10.641 -3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.281 11.069 -4.617 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.021 7.836 -4.637 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.757 9.531 -5.061 1.00 0.00 H new ATOM 230 N VAL A 14 6.413 6.886 1.661 1.00 0.00 N ATOM 231 CA VAL A 14 5.364 6.036 2.239 1.00 0.00 C ATOM 232 C VAL A 14 4.336 5.751 1.136 1.00 0.00 C ATOM 233 O VAL A 14 4.144 6.587 0.254 1.00 0.00 O ATOM 234 CB VAL A 14 4.755 6.698 3.495 1.00 0.00 C ATOM 235 CG1 VAL A 14 4.012 8.010 3.197 1.00 0.00 C ATOM 236 CG2 VAL A 14 3.810 5.757 4.257 1.00 0.00 C ATOM 0 H VAL A 14 6.036 7.753 1.277 1.00 0.00 H new ATOM 0 HA VAL A 14 5.769 5.085 2.585 1.00 0.00 H new ATOM 0 HB VAL A 14 5.618 6.928 4.120 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.610 8.419 4.124 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.703 8.727 2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.195 7.816 2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.410 6.272 5.130 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.990 5.459 3.604 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.359 4.872 4.578 1.00 0.00 H new ATOM 246 N TYR A 15 3.704 4.575 1.155 1.00 0.00 N ATOM 247 CA TYR A 15 2.718 4.157 0.157 1.00 0.00 C ATOM 248 C TYR A 15 1.552 3.376 0.787 1.00 0.00 C ATOM 249 O TYR A 15 1.581 3.029 1.970 1.00 0.00 O ATOM 250 CB TYR A 15 3.418 3.372 -0.969 1.00 0.00 C ATOM 251 CG TYR A 15 3.518 1.866 -0.787 1.00 0.00 C ATOM 252 CD1 TYR A 15 4.503 1.294 0.042 1.00 0.00 C ATOM 253 CD2 TYR A 15 2.620 1.031 -1.475 1.00 0.00 C ATOM 254 CE1 TYR A 15 4.603 -0.107 0.166 1.00 0.00 C ATOM 255 CE2 TYR A 15 2.692 -0.364 -1.325 1.00 0.00 C ATOM 256 CZ TYR A 15 3.682 -0.941 -0.504 1.00 0.00 C ATOM 257 OH TYR A 15 3.732 -2.295 -0.363 1.00 0.00 O ATOM 0 H TYR A 15 3.867 3.874 1.878 1.00 0.00 H new ATOM 0 HA TYR A 15 2.268 5.047 -0.282 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.889 3.568 -1.901 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.426 3.769 -1.085 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.185 1.932 0.585 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.871 1.464 -2.122 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.383 -0.542 0.773 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.986 -0.997 -1.841 1.00 0.00 H new ATOM 0 HH TYR A 15 3.020 -2.706 -0.897 1.00 0.00 H new ATOM 267 N TYR A 16 0.519 3.113 -0.014 1.00 0.00 N ATOM 268 CA TYR A 16 -0.692 2.382 0.355 1.00 0.00 C ATOM 269 C TYR A 16 -0.791 1.089 -0.463 1.00 0.00 C ATOM 270 O TYR A 16 -0.725 1.119 -1.696 1.00 0.00 O ATOM 271 CB TYR A 16 -1.916 3.280 0.088 1.00 0.00 C ATOM 272 CG TYR A 16 -2.530 3.972 1.292 1.00 0.00 C ATOM 273 CD1 TYR A 16 -1.738 4.758 2.153 1.00 0.00 C ATOM 274 CD2 TYR A 16 -3.918 3.864 1.521 1.00 0.00 C ATOM 275 CE1 TYR A 16 -2.329 5.435 3.238 1.00 0.00 C ATOM 276 CE2 TYR A 16 -4.512 4.541 2.600 1.00 0.00 C ATOM 277 CZ TYR A 16 -3.722 5.333 3.457 1.00 0.00 C ATOM 278 OH TYR A 16 -4.313 6.005 4.481 1.00 0.00 O ATOM 0 H TYR A 16 0.504 3.420 -0.987 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.659 2.118 1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.626 4.045 -0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.687 2.672 -0.385 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.675 4.842 1.981 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.526 3.259 0.865 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.719 6.031 3.901 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.575 4.454 2.772 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.275 5.820 4.481 1.00 0.00 H new ATOM 288 N PHE A 17 -1.025 -0.044 0.202 1.00 0.00 N ATOM 289 CA PHE A 17 -1.352 -1.304 -0.462 1.00 0.00 C ATOM 290 C PHE A 17 -2.661 -1.894 0.066 1.00 0.00 C ATOM 291 O PHE A 17 -3.000 -1.768 1.248 1.00 0.00 O ATOM 292 CB PHE A 17 -0.150 -2.254 -0.398 1.00 0.00 C ATOM 293 CG PHE A 17 -0.425 -3.676 0.036 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.750 -3.916 1.376 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.371 -4.747 -0.874 1.00 0.00 C ATOM 296 CE1 PHE A 17 -1.084 -5.205 1.817 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.649 -6.051 -0.427 1.00 0.00 C ATOM 298 CZ PHE A 17 -1.021 -6.281 0.911 1.00 0.00 C ATOM 0 H PHE A 17 -0.993 -0.112 1.219 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.543 -1.124 -1.520 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.312 -2.284 -1.385 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.584 -1.827 0.285 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.744 -3.097 2.080 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.118 -4.569 -1.909 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.386 -5.370 2.841 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.577 -6.881 -1.114 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.258 -7.281 1.242 1.00 0.00 H new ATOM 308 N ASN A 18 -3.399 -2.524 -0.845 1.00 0.00 N ATOM 309 CA ASN A 18 -4.719 -3.073 -0.554 1.00 0.00 C ATOM 310 C ASN A 18 -4.584 -4.514 -0.047 1.00 0.00 C ATOM 311 O ASN A 18 -4.125 -5.374 -0.786 1.00 0.00 O ATOM 312 CB ASN A 18 -5.584 -2.980 -1.815 1.00 0.00 C ATOM 313 CG ASN A 18 -7.052 -3.188 -1.482 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.549 -4.305 -1.484 1.00 0.00 O ATOM 315 ND2 ASN A 18 -7.787 -2.145 -1.182 1.00 0.00 N ATOM 0 H ASN A 18 -3.097 -2.668 -1.808 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.207 -2.500 0.235 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.448 -2.005 -2.283 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.261 -3.729 -2.538 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.773 -2.266 -0.950 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.373 -1.213 -1.180 1.00 0.00 H new ATOM 322 N HIS A 19 -5.013 -4.830 1.177 1.00 0.00 N ATOM 323 CA HIS A 19 -4.777 -6.160 1.763 1.00 0.00 C ATOM 324 C HIS A 19 -5.575 -7.278 1.056 1.00 0.00 C ATOM 325 O HIS A 19 -5.176 -8.440 1.109 1.00 0.00 O ATOM 326 CB HIS A 19 -5.013 -6.093 3.283 1.00 0.00 C ATOM 327 CG HIS A 19 -4.558 -7.322 4.038 1.00 0.00 C ATOM 328 ND1 HIS A 19 -3.396 -7.443 4.782 1.00 0.00 N ATOM 329 CD2 HIS A 19 -5.209 -8.523 4.102 1.00 0.00 C ATOM 330 CE1 HIS A 19 -3.341 -8.693 5.278 1.00 0.00 C ATOM 331 NE2 HIS A 19 -4.434 -9.370 4.873 1.00 0.00 N ATOM 0 H HIS A 19 -5.524 -4.188 1.783 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.736 -6.440 1.598 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.492 -5.222 3.682 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -6.076 -5.941 3.467 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.701 -6.711 4.929 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.153 -8.765 3.637 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.551 -9.089 5.899 1.00 0.00 H new ATOM 340 N ILE A 20 -6.678 -6.934 0.375 1.00 0.00 N ATOM 341 CA ILE A 20 -7.537 -7.885 -0.347 1.00 0.00 C ATOM 342 C ILE A 20 -7.138 -7.958 -1.829 1.00 0.00 C ATOM 343 O ILE A 20 -6.763 -9.016 -2.332 1.00 0.00 O ATOM 344 CB ILE A 20 -9.028 -7.505 -0.162 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.438 -7.301 1.316 1.00 0.00 C ATOM 346 CG2 ILE A 20 -9.939 -8.549 -0.833 1.00 0.00 C ATOM 347 CD1 ILE A 20 -9.203 -8.503 2.243 1.00 0.00 C ATOM 0 H ILE A 20 -7.004 -5.970 0.309 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.397 -8.882 0.071 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.157 -6.539 -0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.889 -6.447 1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.496 -7.042 1.348 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.982 -8.266 -0.693 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.716 -8.595 -1.899 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.765 -9.526 -0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.525 -8.251 3.254 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.775 -9.358 1.882 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.142 -8.754 2.252 1.00 0.00 H new ATOM 359 N THR A 21 -7.145 -6.812 -2.510 1.00 0.00 N ATOM 360 CA THR A 21 -6.866 -6.668 -3.949 1.00 0.00 C ATOM 361 C THR A 21 -5.370 -6.809 -4.259 1.00 0.00 C ATOM 362 O THR A 21 -4.996 -7.046 -5.402 1.00 0.00 O ATOM 363 CB THR A 21 -7.375 -5.302 -4.471 1.00 0.00 C ATOM 364 OG1 THR A 21 -8.571 -4.901 -3.834 1.00 0.00 O ATOM 365 CG2 THR A 21 -7.658 -5.305 -5.973 1.00 0.00 C ATOM 0 H THR A 21 -7.353 -5.920 -2.061 1.00 0.00 H new ATOM 0 HA THR A 21 -7.397 -7.473 -4.458 1.00 0.00 H new ATOM 0 HB THR A 21 -6.564 -4.609 -4.246 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.368 -4.575 -2.932 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.012 -4.320 -6.279 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.744 -5.547 -6.515 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.421 -6.050 -6.198 1.00 0.00 H new ATOM 373 N ASN A 22 -4.509 -6.638 -3.245 1.00 0.00 N ATOM 374 CA ASN A 22 -3.048 -6.736 -3.265 1.00 0.00 C ATOM 375 C ASN A 22 -2.311 -5.769 -4.213 1.00 0.00 C ATOM 376 O ASN A 22 -1.083 -5.779 -4.292 1.00 0.00 O ATOM 377 CB ASN A 22 -2.637 -8.219 -3.267 1.00 0.00 C ATOM 378 CG ASN A 22 -2.864 -8.844 -1.890 1.00 0.00 C ATOM 379 OD1 ASN A 22 -1.945 -8.961 -1.094 1.00 0.00 O ATOM 380 ND2 ASN A 22 -4.079 -9.210 -1.526 1.00 0.00 N ATOM 0 H ASN A 22 -4.850 -6.408 -2.311 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.658 -6.320 -2.336 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.213 -8.760 -4.017 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.587 -8.310 -3.545 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.240 -9.584 -0.591 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.857 -9.118 -2.180 1.00 0.00 H new ATOM 387 N ALA A 23 -3.052 -4.860 -4.854 1.00 0.00 N ATOM 388 CA ALA A 23 -2.521 -3.737 -5.609 1.00 0.00 C ATOM 389 C ALA A 23 -1.865 -2.698 -4.676 1.00 0.00 C ATOM 390 O ALA A 23 -2.195 -2.595 -3.490 1.00 0.00 O ATOM 391 CB ALA A 23 -3.662 -3.128 -6.428 1.00 0.00 C ATOM 0 H ALA A 23 -4.071 -4.893 -4.857 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.736 -4.079 -6.284 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.286 -2.282 -7.003 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -4.063 -3.880 -7.108 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.451 -2.788 -5.757 1.00 0.00 H new ATOM 397 N SER A 24 -0.927 -1.925 -5.234 1.00 0.00 N ATOM 398 CA SER A 24 -0.072 -0.973 -4.517 1.00 0.00 C ATOM 399 C SER A 24 -0.076 0.391 -5.213 1.00 0.00 C ATOM 400 O SER A 24 -0.028 0.448 -6.442 1.00 0.00 O ATOM 401 CB SER A 24 1.359 -1.521 -4.472 1.00 0.00 C ATOM 402 OG SER A 24 1.418 -2.696 -3.686 1.00 0.00 O ATOM 0 H SER A 24 -0.735 -1.946 -6.236 1.00 0.00 H new ATOM 0 HA SER A 24 -0.457 -0.845 -3.505 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.704 -1.736 -5.483 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.030 -0.767 -4.060 1.00 0.00 H new ATOM 0 HG SER A 24 2.338 -3.033 -3.670 1.00 0.00 H new ATOM 408 N GLN A 25 -0.138 1.484 -4.444 1.00 0.00 N ATOM 409 CA GLN A 25 -0.290 2.852 -4.957 1.00 0.00 C ATOM 410 C GLN A 25 0.200 3.908 -3.945 1.00 0.00 C ATOM 411 O GLN A 25 0.393 3.616 -2.766 1.00 0.00 O ATOM 412 CB GLN A 25 -1.770 3.098 -5.324 1.00 0.00 C ATOM 413 CG GLN A 25 -2.747 2.685 -4.208 1.00 0.00 C ATOM 414 CD GLN A 25 -4.153 3.225 -4.426 1.00 0.00 C ATOM 415 OE1 GLN A 25 -4.820 2.975 -5.422 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.648 3.994 -3.482 1.00 0.00 N ATOM 0 H GLN A 25 -0.083 1.442 -3.426 1.00 0.00 H new ATOM 0 HA GLN A 25 0.332 2.953 -5.846 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.911 4.155 -5.549 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.010 2.544 -6.232 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.785 1.597 -4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.370 3.043 -3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.094 4.203 -2.652 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.586 4.382 -3.580 1.00 0.00 H new ATOM 425 N PHE A 26 0.365 5.159 -4.396 1.00 0.00 N ATOM 426 CA PHE A 26 0.627 6.314 -3.520 1.00 0.00 C ATOM 427 C PHE A 26 -0.642 7.104 -3.148 1.00 0.00 C ATOM 428 O PHE A 26 -0.617 7.887 -2.202 1.00 0.00 O ATOM 429 CB PHE A 26 1.680 7.215 -4.176 1.00 0.00 C ATOM 430 CG PHE A 26 3.061 6.590 -4.232 1.00 0.00 C ATOM 431 CD1 PHE A 26 3.830 6.486 -3.056 1.00 0.00 C ATOM 432 CD2 PHE A 26 3.583 6.097 -5.444 1.00 0.00 C ATOM 433 CE1 PHE A 26 5.088 5.861 -3.081 1.00 0.00 C ATOM 434 CE2 PHE A 26 4.850 5.486 -5.473 1.00 0.00 C ATOM 435 CZ PHE A 26 5.597 5.354 -4.289 1.00 0.00 C ATOM 0 H PHE A 26 0.320 5.402 -5.386 1.00 0.00 H new ATOM 0 HA PHE A 26 1.009 5.931 -2.574 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.359 7.458 -5.189 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.737 8.154 -3.626 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.450 6.889 -2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.009 6.188 -6.354 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.664 5.770 -2.172 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.250 5.118 -6.406 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.559 4.864 -4.308 1.00 0.00 H new