USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 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= 0.656 K(o=0.29,f=-7.6!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= -0.371 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -178:sc= 1.03 (180deg=0.106) USER MOD Set 2.2: A 16 TYR OH : rot 15:sc= 0.744 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -51:sc= 1.03 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 0.919 K(o=0.92,f=-5.4!) USER MOD Single : A 22 ASN : amide:sc= 1.17 K(o=1.2,f=-0.086) USER MOD Single : A 24 SER OG : rot 0:sc= 0.999 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -7.134 -1.853 3.848 1.00 0.00 N ATOM 80 CA TRP A 6 -5.862 -1.222 3.513 1.00 0.00 C ATOM 81 C TRP A 6 -4.814 -1.310 4.619 1.00 0.00 C ATOM 82 O TRP A 6 -5.116 -1.399 5.806 1.00 0.00 O ATOM 83 CB TRP A 6 -6.074 0.250 3.158 1.00 0.00 C ATOM 84 CG TRP A 6 -6.623 0.487 1.799 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.885 0.829 1.452 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.855 0.446 0.568 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.930 1.010 0.082 1.00 0.00 N ATOM 88 CE2 TRP A 6 -6.701 0.817 -0.501 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.504 0.200 0.268 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.221 0.960 -1.804 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.042 0.222 -1.064 1.00 0.00 C ATOM 92 CH2 TRP A 6 -4.907 0.592 -2.102 1.00 0.00 C ATOM 0 HA TRP A 6 -5.479 -1.781 2.659 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.749 0.693 3.890 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.121 0.772 3.246 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.717 0.942 2.131 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.774 1.257 -0.434 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.810 -0.009 1.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.863 1.353 -2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.019 -0.047 -1.284 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.560 0.593 -3.125 1.00 0.00 H new ATOM 103 N GLU A 7 -3.565 -1.182 4.175 1.00 0.00 N ATOM 104 CA GLU A 7 -2.352 -1.012 4.956 1.00 0.00 C ATOM 105 C GLU A 7 -1.431 -0.016 4.223 1.00 0.00 C ATOM 106 O GLU A 7 -1.631 0.272 3.040 1.00 0.00 O ATOM 107 CB GLU A 7 -1.674 -2.381 5.063 1.00 0.00 C ATOM 108 CG GLU A 7 -2.278 -3.288 6.141 1.00 0.00 C ATOM 109 CD GLU A 7 -1.406 -4.525 6.349 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.261 -4.351 6.836 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.851 -5.630 5.964 1.00 0.00 O ATOM 0 H GLU A 7 -3.364 -1.196 3.175 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.569 -0.626 5.952 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.740 -2.885 4.099 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.615 -2.236 5.275 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.369 -2.738 7.078 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.284 -3.590 5.849 1.00 0.00 H new ATOM 118 N LYS A 8 -0.389 0.496 4.895 1.00 0.00 N ATOM 119 CA LYS A 8 0.665 1.289 4.249 1.00 0.00 C ATOM 120 C LYS A 8 2.075 0.859 4.662 1.00 0.00 C ATOM 121 O LYS A 8 2.285 0.292 5.740 1.00 0.00 O ATOM 122 CB LYS A 8 0.393 2.800 4.370 1.00 0.00 C ATOM 123 CG LYS A 8 0.173 3.332 5.794 1.00 0.00 C ATOM 124 CD LYS A 8 -0.275 4.804 5.832 1.00 0.00 C ATOM 125 CE LYS A 8 0.519 5.741 4.906 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.053 7.110 4.894 1.00 0.00 N ATOM 0 H LYS A 8 -0.254 0.372 5.898 1.00 0.00 H new ATOM 0 HA LYS A 8 0.629 1.072 3.181 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.233 3.337 3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.487 3.040 3.774 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.578 2.718 6.292 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.098 3.226 6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.330 4.856 5.561 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.190 5.169 6.855 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.558 5.783 5.234 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.520 5.338 3.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.486 7.706 4.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.047 7.068 4.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.000 7.517 5.850 1.00 0.00 H new ATOM 140 N ARG A 9 3.022 1.081 3.746 1.00 0.00 N ATOM 141 CA ARG A 9 4.411 0.609 3.748 1.00 0.00 C ATOM 142 C ARG A 9 5.373 1.742 3.373 1.00 0.00 C ATOM 143 O ARG A 9 4.997 2.703 2.703 1.00 0.00 O ATOM 144 CB ARG A 9 4.592 -0.498 2.697 1.00 0.00 C ATOM 145 CG ARG A 9 3.782 -1.799 2.833 1.00 0.00 C ATOM 146 CD ARG A 9 4.120 -2.627 4.077 1.00 0.00 C ATOM 147 NE ARG A 9 3.275 -2.244 5.219 1.00 0.00 N ATOM 148 CZ ARG A 9 2.319 -2.956 5.798 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.019 -4.191 5.492 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.577 -2.410 6.721 1.00 0.00 N ATOM 0 H ARG A 9 2.822 1.640 2.917 1.00 0.00 H new ATOM 0 HA ARG A 9 4.628 0.241 4.751 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.360 -0.067 1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.648 -0.768 2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.721 -1.552 2.853 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.950 -2.411 1.947 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.983 -3.686 3.860 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.170 -2.487 4.335 1.00 0.00 H new ATOM 0 HE ARG A 9 3.446 -1.319 5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.537 -4.675 4.759 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.267 -4.671 5.986 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.734 -1.440 6.994 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.840 -2.953 7.170 1.00 0.00 H new ATOM 164 N MET A 10 6.637 1.581 3.756 1.00 0.00 N ATOM 165 CA MET A 10 7.735 2.475 3.405 1.00 0.00 C ATOM 166 C MET A 10 8.179 2.319 1.943 1.00 0.00 C ATOM 167 O MET A 10 8.104 1.238 1.363 1.00 0.00 O ATOM 168 CB MET A 10 8.892 2.251 4.393 1.00 0.00 C ATOM 169 CG MET A 10 9.629 0.908 4.257 1.00 0.00 C ATOM 170 SD MET A 10 8.685 -0.572 4.727 1.00 0.00 S ATOM 171 CE MET A 10 9.904 -1.847 4.320 1.00 0.00 C ATOM 0 H MET A 10 6.934 0.798 4.339 1.00 0.00 H new ATOM 0 HA MET A 10 7.389 3.505 3.487 1.00 0.00 H new ATOM 0 HB2 MET A 10 9.615 3.057 4.267 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.501 2.330 5.407 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.950 0.796 3.221 1.00 0.00 H new ATOM 0 HG3 MET A 10 10.531 0.948 4.868 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.492 -2.830 4.546 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.148 -1.791 3.259 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.807 -1.688 4.909 1.00 0.00 H new ATOM 181 N SER A 11 8.695 3.408 1.368 1.00 0.00 N ATOM 182 CA SER A 11 9.287 3.478 0.029 1.00 0.00 C ATOM 183 C SER A 11 10.531 4.386 0.068 1.00 0.00 C ATOM 184 O SER A 11 10.632 5.361 -0.685 1.00 0.00 O ATOM 185 CB SER A 11 8.214 3.925 -0.979 1.00 0.00 C ATOM 186 OG SER A 11 8.798 4.311 -2.205 1.00 0.00 O ATOM 0 H SER A 11 8.712 4.309 1.846 1.00 0.00 H new ATOM 0 HA SER A 11 9.633 2.500 -0.305 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.509 3.111 -1.149 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.646 4.758 -0.565 1.00 0.00 H new ATOM 0 HG SER A 11 9.514 4.959 -2.037 1.00 0.00 H new ATOM 206 N ARG A 13 9.966 7.944 0.753 1.00 0.00 N ATOM 207 CA ARG A 13 8.516 7.992 0.533 1.00 0.00 C ATOM 208 C ARG A 13 7.771 6.894 1.312 1.00 0.00 C ATOM 209 O ARG A 13 8.370 6.080 2.015 1.00 0.00 O ATOM 210 CB ARG A 13 8.267 7.921 -0.991 1.00 0.00 C ATOM 211 CG ARG A 13 7.195 8.903 -1.503 1.00 0.00 C ATOM 212 CD ARG A 13 7.736 10.311 -1.808 1.00 0.00 C ATOM 213 NE ARG A 13 8.393 10.930 -0.642 1.00 0.00 N ATOM 214 CZ ARG A 13 8.174 12.113 -0.086 1.00 0.00 C ATOM 215 NH1 ARG A 13 7.301 12.976 -0.551 1.00 0.00 N ATOM 216 NH2 ARG A 13 8.866 12.426 0.982 1.00 0.00 N ATOM 0 HA ARG A 13 8.112 8.927 0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.204 8.121 -1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.968 6.906 -1.252 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.743 8.494 -2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.403 8.982 -0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.447 10.253 -2.632 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.916 10.948 -2.139 1.00 0.00 H new ATOM 0 HE ARG A 13 9.120 10.367 -0.200 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.751 12.749 -1.380 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.172 13.873 -0.084 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.547 11.767 1.359 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.723 13.328 1.436 1.00 0.00 H new ATOM 230 N VAL A 14 6.445 6.882 1.170 1.00 0.00 N ATOM 231 CA VAL A 14 5.499 5.940 1.779 1.00 0.00 C ATOM 232 C VAL A 14 4.415 5.614 0.741 1.00 0.00 C ATOM 233 O VAL A 14 4.106 6.465 -0.093 1.00 0.00 O ATOM 234 CB VAL A 14 4.924 6.549 3.082 1.00 0.00 C ATOM 235 CG1 VAL A 14 4.033 7.778 2.844 1.00 0.00 C ATOM 236 CG2 VAL A 14 4.141 5.539 3.928 1.00 0.00 C ATOM 0 H VAL A 14 5.970 7.574 0.590 1.00 0.00 H new ATOM 0 HA VAL A 14 5.989 5.008 2.062 1.00 0.00 H new ATOM 0 HB VAL A 14 5.813 6.861 3.631 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.666 8.152 3.800 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.612 8.557 2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.188 7.498 2.215 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.766 6.030 4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.303 5.152 3.349 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.797 4.716 4.212 1.00 0.00 H new ATOM 246 N TYR A 15 3.845 4.403 0.774 1.00 0.00 N ATOM 247 CA TYR A 15 2.776 3.982 -0.140 1.00 0.00 C ATOM 248 C TYR A 15 1.735 3.089 0.547 1.00 0.00 C ATOM 249 O TYR A 15 1.988 2.516 1.606 1.00 0.00 O ATOM 250 CB TYR A 15 3.371 3.297 -1.381 1.00 0.00 C ATOM 251 CG TYR A 15 3.777 1.841 -1.218 1.00 0.00 C ATOM 252 CD1 TYR A 15 5.012 1.496 -0.634 1.00 0.00 C ATOM 253 CD2 TYR A 15 2.921 0.825 -1.687 1.00 0.00 C ATOM 254 CE1 TYR A 15 5.407 0.147 -0.558 1.00 0.00 C ATOM 255 CE2 TYR A 15 3.288 -0.529 -1.572 1.00 0.00 C ATOM 256 CZ TYR A 15 4.537 -0.871 -1.012 1.00 0.00 C ATOM 257 OH TYR A 15 4.894 -2.177 -0.885 1.00 0.00 O ATOM 0 H TYR A 15 4.115 3.681 1.442 1.00 0.00 H new ATOM 0 HA TYR A 15 2.247 4.880 -0.459 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.642 3.360 -2.189 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.247 3.863 -1.697 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.657 2.269 -0.244 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.976 1.087 -2.138 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.375 -0.110 -0.153 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.616 -1.303 -1.911 1.00 0.00 H new ATOM 0 HH TYR A 15 4.183 -2.747 -1.246 1.00 0.00 H new ATOM 267 N TYR A 16 0.560 2.963 -0.072 1.00 0.00 N ATOM 268 CA TYR A 16 -0.548 2.127 0.384 1.00 0.00 C ATOM 269 C TYR A 16 -0.549 0.774 -0.333 1.00 0.00 C ATOM 270 O TYR A 16 -0.442 0.729 -1.559 1.00 0.00 O ATOM 271 CB TYR A 16 -1.872 2.868 0.161 1.00 0.00 C ATOM 272 CG TYR A 16 -2.162 3.927 1.199 1.00 0.00 C ATOM 273 CD1 TYR A 16 -2.770 3.545 2.411 1.00 0.00 C ATOM 274 CD2 TYR A 16 -1.819 5.273 0.968 1.00 0.00 C ATOM 275 CE1 TYR A 16 -3.016 4.500 3.410 1.00 0.00 C ATOM 276 CE2 TYR A 16 -2.066 6.235 1.964 1.00 0.00 C ATOM 277 CZ TYR A 16 -2.664 5.851 3.185 1.00 0.00 C ATOM 278 OH TYR A 16 -2.848 6.774 4.168 1.00 0.00 O ATOM 0 H TYR A 16 0.348 3.460 -0.937 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.426 1.929 1.449 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.855 3.334 -0.824 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.687 2.144 0.157 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.048 2.514 2.572 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.369 5.565 0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.471 4.205 4.344 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.798 7.268 1.795 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.999 6.317 5.022 1.00 0.00 H new ATOM 288 N PHE A 17 -0.748 -0.315 0.422 1.00 0.00 N ATOM 289 CA PHE A 17 -0.946 -1.673 -0.082 1.00 0.00 C ATOM 290 C PHE A 17 -2.281 -2.252 0.397 1.00 0.00 C ATOM 291 O PHE A 17 -2.710 -2.062 1.536 1.00 0.00 O ATOM 292 CB PHE A 17 0.247 -2.564 0.282 1.00 0.00 C ATOM 293 CG PHE A 17 -0.116 -3.957 0.766 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.389 -4.989 -0.155 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.303 -4.180 2.140 1.00 0.00 C ATOM 296 CE1 PHE A 17 -0.870 -6.228 0.304 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.822 -5.405 2.595 1.00 0.00 C ATOM 298 CZ PHE A 17 -1.096 -6.434 1.678 1.00 0.00 C ATOM 0 H PHE A 17 -0.776 -0.268 1.441 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.997 -1.636 -1.170 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.892 -2.656 -0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.829 -2.067 1.058 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.229 -4.828 -1.211 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.047 -3.407 2.850 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.067 -7.024 -0.399 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.010 -5.555 3.648 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.479 -7.381 2.027 1.00 0.00 H new ATOM 308 N ASN A 18 -2.930 -2.979 -0.508 1.00 0.00 N ATOM 309 CA ASN A 18 -4.303 -3.434 -0.331 1.00 0.00 C ATOM 310 C ASN A 18 -4.350 -4.897 0.124 1.00 0.00 C ATOM 311 O ASN A 18 -4.051 -5.809 -0.647 1.00 0.00 O ATOM 312 CB ASN A 18 -5.052 -3.188 -1.642 1.00 0.00 C ATOM 313 CG ASN A 18 -6.559 -3.148 -1.462 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.158 -4.022 -0.846 1.00 0.00 O ATOM 315 ND2 ASN A 18 -7.181 -2.165 -2.089 1.00 0.00 N ATOM 0 H ASN A 18 -2.513 -3.271 -1.392 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.795 -2.873 0.464 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.718 -2.245 -2.074 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.797 -3.973 -2.354 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.200 -2.113 -2.072 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.643 -1.458 -2.590 1.00 0.00 H new ATOM 322 N HIS A 19 -4.785 -5.130 1.365 1.00 0.00 N ATOM 323 CA HIS A 19 -4.852 -6.463 1.968 1.00 0.00 C ATOM 324 C HIS A 19 -5.996 -7.308 1.371 1.00 0.00 C ATOM 325 O HIS A 19 -5.986 -8.527 1.527 1.00 0.00 O ATOM 326 CB HIS A 19 -4.932 -6.288 3.500 1.00 0.00 C ATOM 327 CG HIS A 19 -4.548 -7.495 4.325 1.00 0.00 C ATOM 328 ND1 HIS A 19 -3.479 -7.561 5.202 1.00 0.00 N ATOM 329 CD2 HIS A 19 -5.216 -8.687 4.411 1.00 0.00 C ATOM 330 CE1 HIS A 19 -3.485 -8.770 5.792 1.00 0.00 C ATOM 331 NE2 HIS A 19 -4.532 -9.476 5.317 1.00 0.00 N ATOM 0 H HIS A 19 -5.105 -4.388 1.987 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.953 -7.035 1.736 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.287 -5.457 3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.951 -6.004 3.761 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.801 -6.818 5.372 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.111 -8.960 3.871 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.771 -9.117 6.524 1.00 0.00 H new ATOM 340 N ILE A 20 -6.960 -6.686 0.675 1.00 0.00 N ATOM 341 CA ILE A 20 -8.101 -7.367 0.043 1.00 0.00 C ATOM 342 C ILE A 20 -7.881 -7.576 -1.461 1.00 0.00 C ATOM 343 O ILE A 20 -8.133 -8.668 -1.961 1.00 0.00 O ATOM 344 CB ILE A 20 -9.407 -6.591 0.329 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.632 -6.351 1.838 1.00 0.00 C ATOM 346 CG2 ILE A 20 -10.629 -7.289 -0.293 1.00 0.00 C ATOM 347 CD1 ILE A 20 -9.758 -7.607 2.712 1.00 0.00 C ATOM 0 H ILE A 20 -6.969 -5.676 0.533 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.190 -8.361 0.482 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.291 -5.616 -0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.804 -5.751 2.217 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.538 -5.757 1.959 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.528 -6.714 -0.071 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.499 -7.356 -1.373 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.727 -8.291 0.124 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.913 -7.314 3.750 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.605 -8.203 2.373 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.845 -8.197 2.634 1.00 0.00 H new ATOM 359 N THR A 21 -7.407 -6.554 -2.185 1.00 0.00 N ATOM 360 CA THR A 21 -7.274 -6.604 -3.655 1.00 0.00 C ATOM 361 C THR A 21 -5.856 -6.921 -4.143 1.00 0.00 C ATOM 362 O THR A 21 -5.669 -7.111 -5.343 1.00 0.00 O ATOM 363 CB THR A 21 -7.767 -5.313 -4.332 1.00 0.00 C ATOM 364 OG1 THR A 21 -6.839 -4.275 -4.132 1.00 0.00 O ATOM 365 CG2 THR A 21 -9.135 -4.829 -3.841 1.00 0.00 C ATOM 0 H THR A 21 -7.105 -5.670 -1.775 1.00 0.00 H new ATOM 0 HA THR A 21 -7.916 -7.434 -3.950 1.00 0.00 H new ATOM 0 HB THR A 21 -7.869 -5.564 -5.388 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.162 -3.459 -4.568 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.408 -3.915 -4.368 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.884 -5.597 -4.035 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.088 -4.630 -2.770 1.00 0.00 H new ATOM 373 N ASN A 22 -4.856 -6.946 -3.250 1.00 0.00 N ATOM 374 CA ASN A 22 -3.414 -7.029 -3.540 1.00 0.00 C ATOM 375 C ASN A 22 -2.828 -5.855 -4.358 1.00 0.00 C ATOM 376 O ASN A 22 -1.630 -5.841 -4.631 1.00 0.00 O ATOM 377 CB ASN A 22 -3.014 -8.454 -3.999 1.00 0.00 C ATOM 378 CG ASN A 22 -2.590 -8.593 -5.458 1.00 0.00 C ATOM 379 OD1 ASN A 22 -1.490 -9.024 -5.766 1.00 0.00 O ATOM 380 ND2 ASN A 22 -3.449 -8.266 -6.399 1.00 0.00 N ATOM 0 H ASN A 22 -5.041 -6.907 -2.248 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.899 -6.872 -2.592 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.195 -8.801 -3.369 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.857 -9.121 -3.821 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.195 -8.373 -7.381 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.369 -7.906 -6.147 1.00 0.00 H new ATOM 387 N ALA A 23 -3.638 -4.844 -4.700 1.00 0.00 N ATOM 388 CA ALA A 23 -3.182 -3.625 -5.360 1.00 0.00 C ATOM 389 C ALA A 23 -2.261 -2.775 -4.461 1.00 0.00 C ATOM 390 O ALA A 23 -2.073 -3.031 -3.264 1.00 0.00 O ATOM 391 CB ALA A 23 -4.410 -2.835 -5.827 1.00 0.00 C ATOM 0 H ALA A 23 -4.642 -4.856 -4.521 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.573 -3.898 -6.222 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.087 -1.920 -6.323 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -4.989 -3.441 -6.524 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.029 -2.582 -4.966 1.00 0.00 H new ATOM 397 N SER A 24 -1.650 -1.738 -5.040 1.00 0.00 N ATOM 398 CA SER A 24 -0.819 -0.776 -4.311 1.00 0.00 C ATOM 399 C SER A 24 -0.748 0.561 -5.045 1.00 0.00 C ATOM 400 O SER A 24 -0.828 0.597 -6.272 1.00 0.00 O ATOM 401 CB SER A 24 0.587 -1.344 -4.100 1.00 0.00 C ATOM 402 OG SER A 24 0.515 -2.433 -3.201 1.00 0.00 O ATOM 0 H SER A 24 -1.719 -1.541 -6.038 1.00 0.00 H new ATOM 0 HA SER A 24 -1.279 -0.600 -3.339 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.008 -1.669 -5.051 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.249 -0.573 -3.705 1.00 0.00 H new ATOM 0 HG SER A 24 -0.416 -2.571 -2.929 1.00 0.00 H new ATOM 408 N GLN A 25 -0.624 1.657 -4.289 1.00 0.00 N ATOM 409 CA GLN A 25 -0.680 3.027 -4.809 1.00 0.00 C ATOM 410 C GLN A 25 0.017 4.017 -3.863 1.00 0.00 C ATOM 411 O GLN A 25 0.043 3.815 -2.652 1.00 0.00 O ATOM 412 CB GLN A 25 -2.144 3.454 -5.071 1.00 0.00 C ATOM 413 CG GLN A 25 -3.159 3.005 -3.998 1.00 0.00 C ATOM 414 CD GLN A 25 -4.556 3.581 -4.227 1.00 0.00 C ATOM 415 OE1 GLN A 25 -5.506 2.919 -4.629 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.706 4.856 -3.952 1.00 0.00 N ATOM 0 H GLN A 25 -0.479 1.616 -3.280 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.142 3.044 -5.757 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.180 4.540 -5.151 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.456 3.052 -6.035 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.216 1.917 -3.991 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.801 3.311 -3.015 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.912 5.402 -3.618 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.616 5.300 -4.073 1.00 0.00 H new ATOM 425 N PHE A 26 0.571 5.105 -4.416 1.00 0.00 N ATOM 426 CA PHE A 26 1.165 6.194 -3.624 1.00 0.00 C ATOM 427 C PHE A 26 0.107 7.199 -3.151 1.00 0.00 C ATOM 428 O PHE A 26 0.201 7.706 -2.034 1.00 0.00 O ATOM 429 CB PHE A 26 2.283 6.876 -4.423 1.00 0.00 C ATOM 430 CG PHE A 26 3.576 6.082 -4.443 1.00 0.00 C ATOM 431 CD1 PHE A 26 4.526 6.276 -3.423 1.00 0.00 C ATOM 432 CD2 PHE A 26 3.827 5.140 -5.459 1.00 0.00 C ATOM 433 CE1 PHE A 26 5.720 5.537 -3.419 1.00 0.00 C ATOM 434 CE2 PHE A 26 5.022 4.396 -5.452 1.00 0.00 C ATOM 435 CZ PHE A 26 5.968 4.593 -4.430 1.00 0.00 C ATOM 0 H PHE A 26 0.621 5.256 -5.424 1.00 0.00 H new ATOM 0 HA PHE A 26 1.602 5.762 -2.724 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.945 7.032 -5.447 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.476 7.861 -3.997 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.336 6.996 -2.641 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.102 4.988 -6.245 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.449 5.694 -2.638 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.213 3.674 -6.232 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.883 4.020 -4.422 1.00 0.00 H new