USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 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 Single : A 4 LYS NZ :NH3+ -143:sc= -0.0722 (180deg=-0.704) USER MOD Single : A 6 MET CE :methyl -141:sc= -9.06! (180deg=-17.6!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 149:sc= -0.153 (180deg=-0.96) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 12 SER OG : rot 74:sc= 0.239 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -80:sc= -0.883 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 4 -4.863 1.774 4.224 1.00 0.00 N ATOM 36 CA LYS A 4 -3.633 1.803 5.060 1.00 0.00 C ATOM 37 C LYS A 4 -2.915 0.455 4.962 1.00 0.00 C ATOM 38 O LYS A 4 -3.438 -0.495 4.415 1.00 0.00 O ATOM 39 CB LYS A 4 -4.132 2.052 6.484 1.00 0.00 C ATOM 40 CG LYS A 4 -3.292 3.152 7.134 1.00 0.00 C ATOM 41 CD LYS A 4 -2.465 2.555 8.273 1.00 0.00 C ATOM 42 CE LYS A 4 -3.204 2.759 9.597 1.00 0.00 C ATOM 43 NZ LYS A 4 -3.070 4.213 9.892 1.00 0.00 N ATOM 0 HA LYS A 4 -2.924 2.568 4.744 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.182 2.344 6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.066 1.135 7.070 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.635 3.608 6.394 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.939 3.942 7.515 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.297 1.492 8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.485 3.030 8.314 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.251 2.468 9.514 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.767 2.153 10.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.949 4.350 10.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.242 4.594 9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.926 4.712 9.575 1.00 0.00 H new ATOM 57 N PHE A 5 -1.717 0.362 5.467 1.00 0.00 N ATOM 58 CA PHE A 5 -0.976 -0.925 5.378 1.00 0.00 C ATOM 59 C PHE A 5 -1.880 -2.100 5.747 1.00 0.00 C ATOM 60 O PHE A 5 -2.756 -1.988 6.579 1.00 0.00 O ATOM 61 CB PHE A 5 0.170 -0.809 6.382 1.00 0.00 C ATOM 62 CG PHE A 5 1.106 -1.989 6.223 1.00 0.00 C ATOM 63 CD1 PHE A 5 1.690 -2.260 4.977 1.00 0.00 C ATOM 64 CD2 PHE A 5 1.404 -2.803 7.324 1.00 0.00 C ATOM 65 CE1 PHE A 5 2.567 -3.344 4.836 1.00 0.00 C ATOM 66 CE2 PHE A 5 2.284 -3.882 7.180 1.00 0.00 C ATOM 67 CZ PHE A 5 2.863 -4.150 5.936 1.00 0.00 C ATOM 0 H PHE A 5 -1.221 1.120 5.936 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.617 -1.107 4.365 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.713 0.123 6.223 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.225 -0.779 7.398 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.464 -1.634 4.127 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.954 -2.598 8.284 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.014 -3.556 3.876 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.516 -4.507 8.030 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.541 -4.983 5.826 1.00 0.00 H new ATOM 77 N MET A 6 -1.653 -3.227 5.132 1.00 0.00 N ATOM 78 CA MET A 6 -2.460 -4.449 5.421 1.00 0.00 C ATOM 79 C MET A 6 -3.887 -4.321 4.881 1.00 0.00 C ATOM 80 O MET A 6 -4.757 -5.096 5.224 1.00 0.00 O ATOM 81 CB MET A 6 -2.463 -4.602 6.946 1.00 0.00 C ATOM 82 CG MET A 6 -1.030 -4.496 7.473 1.00 0.00 C ATOM 83 SD MET A 6 -0.847 -5.538 8.943 1.00 0.00 S ATOM 84 CE MET A 6 0.845 -6.096 8.616 1.00 0.00 C ATOM 0 H MET A 6 -0.928 -3.356 4.427 1.00 0.00 H new ATOM 0 HA MET A 6 -2.031 -5.324 4.932 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.086 -3.830 7.398 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.894 -5.564 7.225 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.324 -4.808 6.703 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.797 -3.460 7.718 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.941 -7.146 8.892 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.069 -5.977 7.556 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.544 -5.501 9.203 1.00 0.00 H new ATOM 94 N TRP A 7 -4.134 -3.365 4.033 1.00 0.00 N ATOM 95 CA TRP A 7 -5.507 -3.214 3.472 1.00 0.00 C ATOM 96 C TRP A 7 -5.644 -3.998 2.164 1.00 0.00 C ATOM 97 O TRP A 7 -4.860 -3.838 1.249 1.00 0.00 O ATOM 98 CB TRP A 7 -5.668 -1.722 3.201 1.00 0.00 C ATOM 99 CG TRP A 7 -6.184 -1.048 4.423 1.00 0.00 C ATOM 100 CD1 TRP A 7 -5.698 -1.214 5.673 1.00 0.00 C ATOM 101 CD2 TRP A 7 -7.274 -0.104 4.527 1.00 0.00 C ATOM 102 NE1 TRP A 7 -6.436 -0.423 6.540 1.00 0.00 N ATOM 103 CE2 TRP A 7 -7.416 0.279 5.877 1.00 0.00 C ATOM 104 CE3 TRP A 7 -8.145 0.450 3.583 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -8.390 1.182 6.281 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -9.133 1.366 3.979 1.00 0.00 C ATOM 107 CH2 TRP A 7 -9.256 1.732 5.329 1.00 0.00 C ATOM 0 H TRP A 7 -3.450 -2.684 3.704 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.265 -3.595 4.157 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.711 -1.289 2.911 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.354 -1.565 2.369 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.874 -1.855 5.950 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.273 -0.368 7.545 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.057 0.172 2.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.479 1.458 7.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.800 1.790 3.243 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.017 2.436 5.632 1.00 0.00 H new ATOM 118 N LYS A 8 -6.642 -4.833 2.062 1.00 0.00 N ATOM 119 CA LYS A 8 -6.833 -5.608 0.804 1.00 0.00 C ATOM 120 C LYS A 8 -6.695 -4.667 -0.393 1.00 0.00 C ATOM 121 O LYS A 8 -7.274 -3.598 -0.423 1.00 0.00 O ATOM 122 CB LYS A 8 -8.254 -6.168 0.890 1.00 0.00 C ATOM 123 CG LYS A 8 -8.534 -7.041 -0.334 1.00 0.00 C ATOM 124 CD LYS A 8 -9.384 -8.246 0.077 1.00 0.00 C ATOM 125 CE LYS A 8 -10.376 -8.571 -1.042 1.00 0.00 C ATOM 126 NZ LYS A 8 -11.589 -9.082 -0.346 1.00 0.00 N ATOM 0 H LYS A 8 -7.331 -5.011 2.793 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.098 -6.404 0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.371 -6.754 1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.975 -5.352 0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.053 -6.460 -1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.596 -7.378 -0.775 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.745 -9.107 0.273 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.919 -8.030 1.002 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.605 -7.686 -1.636 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.970 -9.317 -1.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.315 -9.326 -1.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.342 -9.928 0.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.958 -8.348 0.292 1.00 0.00 H new ATOM 140 N CYS A 9 -5.921 -5.039 -1.370 1.00 0.00 N ATOM 141 CA CYS A 9 -5.738 -4.144 -2.548 1.00 0.00 C ATOM 142 C CYS A 9 -6.159 -4.845 -3.840 1.00 0.00 C ATOM 143 O CYS A 9 -6.462 -6.022 -3.856 1.00 0.00 O ATOM 144 CB CYS A 9 -4.241 -3.846 -2.572 1.00 0.00 C ATOM 145 SG CYS A 9 -3.323 -5.405 -2.578 1.00 0.00 S ATOM 0 H CYS A 9 -5.408 -5.920 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.346 -3.242 -2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.989 -3.259 -3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.963 -3.250 -1.703 1.00 0.00 H new ATOM 150 N LYS A 10 -6.169 -4.124 -4.926 1.00 0.00 N ATOM 151 CA LYS A 10 -6.554 -4.733 -6.230 1.00 0.00 C ATOM 152 C LYS A 10 -5.354 -4.715 -7.171 1.00 0.00 C ATOM 153 O LYS A 10 -5.233 -5.529 -8.063 1.00 0.00 O ATOM 154 CB LYS A 10 -7.676 -3.842 -6.768 1.00 0.00 C ATOM 155 CG LYS A 10 -7.099 -2.525 -7.298 1.00 0.00 C ATOM 156 CD LYS A 10 -7.001 -2.588 -8.824 1.00 0.00 C ATOM 157 CE LYS A 10 -8.389 -2.376 -9.432 1.00 0.00 C ATOM 158 NZ LYS A 10 -8.692 -0.936 -9.200 1.00 0.00 N ATOM 0 H LYS A 10 -5.926 -3.134 -4.967 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.877 -5.770 -6.134 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.211 -4.360 -7.564 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.399 -3.639 -5.978 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.733 -1.691 -6.998 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.114 -2.348 -6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.313 -1.825 -9.187 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.600 -3.553 -9.134 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.395 -2.615 -10.495 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.131 -3.018 -8.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.294 -0.580 -9.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.189 -0.828 -8.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.805 -0.394 -9.175 1.00 0.00 H new ATOM 172 N ASN A 11 -4.468 -3.783 -6.966 1.00 0.00 N ATOM 173 CA ASN A 11 -3.260 -3.681 -7.832 1.00 0.00 C ATOM 174 C ASN A 11 -2.418 -2.474 -7.410 1.00 0.00 C ATOM 175 O ASN A 11 -1.204 -2.496 -7.476 1.00 0.00 O ATOM 176 CB ASN A 11 -3.801 -3.483 -9.248 1.00 0.00 C ATOM 177 CG ASN A 11 -2.637 -3.273 -10.217 1.00 0.00 C ATOM 178 OD1 ASN A 11 -1.711 -4.059 -10.253 1.00 0.00 O ATOM 179 ND2 ASN A 11 -2.646 -2.238 -11.012 1.00 0.00 N ATOM 0 H ASN A 11 -4.529 -3.081 -6.229 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.622 -4.562 -7.760 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.386 -4.352 -9.549 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.470 -2.623 -9.276 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.876 -2.089 -11.664 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.423 -1.578 -10.982 1.00 0.00 H new ATOM 186 N SER A 12 -3.055 -1.420 -6.974 1.00 0.00 N ATOM 187 CA SER A 12 -2.303 -0.208 -6.546 1.00 0.00 C ATOM 188 C SER A 12 -3.260 0.970 -6.339 1.00 0.00 C ATOM 189 O SER A 12 -2.988 1.877 -5.579 1.00 0.00 O ATOM 190 CB SER A 12 -1.338 0.089 -7.693 1.00 0.00 C ATOM 191 OG SER A 12 0.000 -0.023 -7.223 1.00 0.00 O ATOM 0 H SER A 12 -4.069 -1.348 -6.896 1.00 0.00 H new ATOM 0 HA SER A 12 -1.782 -0.364 -5.602 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.506 -0.607 -8.515 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.516 1.091 -8.083 1.00 0.00 H new ATOM 0 HG SER A 12 0.225 -0.969 -7.098 1.00 0.00 H new ATOM 197 N ASN A 13 -4.378 0.965 -7.014 1.00 0.00 N ATOM 198 CA ASN A 13 -5.348 2.089 -6.861 1.00 0.00 C ATOM 199 C ASN A 13 -6.049 2.010 -5.501 1.00 0.00 C ATOM 200 O ASN A 13 -6.847 2.859 -5.155 1.00 0.00 O ATOM 201 CB ASN A 13 -6.357 1.894 -7.993 1.00 0.00 C ATOM 202 CG ASN A 13 -6.056 2.882 -9.121 1.00 0.00 C ATOM 203 OD1 ASN A 13 -6.916 3.640 -9.525 1.00 0.00 O ATOM 204 ND2 ASN A 13 -4.865 2.904 -9.653 1.00 0.00 N ATOM 0 H ASN A 13 -4.662 0.232 -7.664 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.860 3.062 -6.908 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.306 0.872 -8.368 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.370 2.047 -7.622 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.656 3.557 -10.408 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.143 2.268 -9.314 1.00 0.00 H new ATOM 211 N ASP A 14 -5.763 0.998 -4.729 1.00 0.00 N ATOM 212 CA ASP A 14 -6.420 0.868 -3.396 1.00 0.00 C ATOM 213 C ASP A 14 -5.463 1.303 -2.283 1.00 0.00 C ATOM 214 O ASP A 14 -5.871 1.557 -1.167 1.00 0.00 O ATOM 215 CB ASP A 14 -6.748 -0.620 -3.262 1.00 0.00 C ATOM 216 CG ASP A 14 -8.221 -0.855 -3.601 1.00 0.00 C ATOM 217 OD1 ASP A 14 -8.825 0.033 -4.179 1.00 0.00 O ATOM 218 OD2 ASP A 14 -8.720 -1.920 -3.277 1.00 0.00 O ATOM 0 H ASP A 14 -5.104 0.256 -4.962 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.308 1.495 -3.314 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.114 -1.204 -3.929 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.540 -0.958 -2.247 1.00 0.00 H new ATOM 223 N CYS A 15 -4.195 1.381 -2.574 1.00 0.00 N ATOM 224 CA CYS A 15 -3.211 1.785 -1.534 1.00 0.00 C ATOM 225 C CYS A 15 -3.055 3.306 -1.496 1.00 0.00 C ATOM 226 O CYS A 15 -3.389 4.000 -2.436 1.00 0.00 O ATOM 227 CB CYS A 15 -1.916 1.116 -1.972 1.00 0.00 C ATOM 228 SG CYS A 15 -2.233 -0.646 -2.220 1.00 0.00 S ATOM 0 H CYS A 15 -3.797 1.181 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.515 1.489 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.550 1.568 -2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.142 1.259 -1.218 1.00 0.00 H new ATOM 233 N CYS A 16 -2.547 3.827 -0.413 1.00 0.00 N ATOM 234 CA CYS A 16 -2.365 5.307 -0.309 1.00 0.00 C ATOM 235 C CYS A 16 -0.937 5.709 -0.680 1.00 0.00 C ATOM 236 O CYS A 16 -0.082 4.876 -0.907 1.00 0.00 O ATOM 237 CB CYS A 16 -2.649 5.659 1.147 1.00 0.00 C ATOM 238 SG CYS A 16 -3.993 6.872 1.229 1.00 0.00 S ATOM 0 H CYS A 16 -2.250 3.295 0.405 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.030 5.835 -0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.922 4.761 1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.752 6.063 1.615 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.235 7.169 2.471 1.00 0.00 H new ATOM 243 N LYS A 17 -0.676 6.987 -0.740 1.00 0.00 N ATOM 244 CA LYS A 17 0.689 7.458 -1.094 1.00 0.00 C ATOM 245 C LYS A 17 1.741 6.609 -0.379 1.00 0.00 C ATOM 246 O LYS A 17 1.541 6.165 0.734 1.00 0.00 O ATOM 247 CB LYS A 17 0.743 8.906 -0.608 1.00 0.00 C ATOM 248 CG LYS A 17 1.986 9.589 -1.182 1.00 0.00 C ATOM 249 CD LYS A 17 1.946 9.518 -2.709 1.00 0.00 C ATOM 250 CE LYS A 17 2.692 10.718 -3.295 1.00 0.00 C ATOM 251 NZ LYS A 17 3.152 10.263 -4.637 1.00 0.00 N ATOM 0 H LYS A 17 -1.354 7.727 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 17 0.892 7.379 -2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.155 9.439 -0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.769 8.935 0.481 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.026 10.628 -0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.887 9.103 -0.808 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.402 8.590 -3.053 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.913 9.513 -3.057 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.040 11.588 -3.374 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.534 11.006 -2.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.674 11.032 -5.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.775 9.438 -4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.329 10.002 -5.216 1.00 0.00 H new ATOM 265 N ASP A 18 2.856 6.375 -1.011 1.00 0.00 N ATOM 266 CA ASP A 18 3.912 5.548 -0.364 1.00 0.00 C ATOM 267 C ASP A 18 3.364 4.155 -0.053 1.00 0.00 C ATOM 268 O ASP A 18 3.863 3.460 0.810 1.00 0.00 O ATOM 269 CB ASP A 18 4.263 6.289 0.924 1.00 0.00 C ATOM 270 CG ASP A 18 5.544 7.100 0.718 1.00 0.00 C ATOM 271 OD1 ASP A 18 6.139 6.972 -0.339 1.00 0.00 O ATOM 272 OD2 ASP A 18 5.908 7.834 1.622 1.00 0.00 O ATOM 0 H ASP A 18 3.082 6.719 -1.944 1.00 0.00 H new ATOM 0 HA ASP A 18 4.785 5.413 -1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.445 6.950 1.210 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.398 5.578 1.739 1.00 0.00 H new ATOM 277 N LEU A 19 2.338 3.741 -0.749 1.00 0.00 N ATOM 278 CA LEU A 19 1.760 2.391 -0.490 1.00 0.00 C ATOM 279 C LEU A 19 1.215 1.785 -1.785 1.00 0.00 C ATOM 280 O LEU A 19 0.644 2.467 -2.612 1.00 0.00 O ATOM 281 CB LEU A 19 0.637 2.624 0.521 1.00 0.00 C ATOM 282 CG LEU A 19 0.483 1.392 1.417 1.00 0.00 C ATOM 283 CD1 LEU A 19 1.738 1.212 2.281 1.00 0.00 C ATOM 284 CD2 LEU A 19 -0.730 1.578 2.330 1.00 0.00 C ATOM 0 H LEU A 19 1.877 4.278 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 19 2.504 1.691 -0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.858 3.502 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.299 2.825 -0.001 1.00 0.00 H new ATOM 0 HG LEU A 19 0.346 0.511 0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.620 0.333 2.915 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.607 1.080 1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.879 2.094 2.906 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.842 0.702 2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.587 2.463 2.949 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.627 1.701 1.723 1.00 0.00 H new ATOM 296 N VAL A 20 1.395 0.503 -1.966 1.00 0.00 N ATOM 297 CA VAL A 20 0.897 -0.156 -3.207 1.00 0.00 C ATOM 298 C VAL A 20 0.493 -1.604 -2.923 1.00 0.00 C ATOM 299 O VAL A 20 0.960 -2.218 -1.983 1.00 0.00 O ATOM 300 CB VAL A 20 2.076 -0.117 -4.178 1.00 0.00 C ATOM 301 CG1 VAL A 20 2.307 1.320 -4.645 1.00 0.00 C ATOM 302 CG2 VAL A 20 3.336 -0.632 -3.477 1.00 0.00 C ATOM 0 H VAL A 20 1.866 -0.116 -1.306 1.00 0.00 H new ATOM 0 HA VAL A 20 0.016 0.345 -3.608 1.00 0.00 H new ATOM 0 HB VAL A 20 1.855 -0.749 -5.038 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.148 1.347 -5.338 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.412 1.688 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.526 1.952 -3.784 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.176 -0.603 -4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.556 -0.002 -2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.174 -1.658 -3.145 1.00 0.00 H new ATOM 312 N CYS A 21 -0.368 -2.156 -3.733 1.00 0.00 N ATOM 313 CA CYS A 21 -0.803 -3.565 -3.518 1.00 0.00 C ATOM 314 C CYS A 21 0.399 -4.506 -3.613 1.00 0.00 C ATOM 315 O CYS A 21 1.262 -4.335 -4.452 1.00 0.00 O ATOM 316 CB CYS A 21 -1.790 -3.846 -4.651 1.00 0.00 C ATOM 317 SG CYS A 21 -2.511 -5.488 -4.423 1.00 0.00 S ATOM 0 H CYS A 21 -0.790 -1.691 -4.537 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.251 -3.717 -2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.575 -3.090 -4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.282 -3.790 -5.614 1.00 0.00 H new ATOM 322 N SER A 22 0.472 -5.498 -2.766 1.00 0.00 N ATOM 323 CA SER A 22 1.629 -6.431 -2.832 1.00 0.00 C ATOM 324 C SER A 22 1.165 -7.876 -2.645 1.00 0.00 C ATOM 325 O SER A 22 0.800 -8.286 -1.559 1.00 0.00 O ATOM 326 CB SER A 22 2.545 -6.009 -1.686 1.00 0.00 C ATOM 327 OG SER A 22 3.821 -5.662 -2.208 1.00 0.00 O ATOM 0 H SER A 22 -0.214 -5.700 -2.038 1.00 0.00 H new ATOM 0 HA SER A 22 2.135 -6.387 -3.797 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.114 -5.161 -1.154 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.643 -6.821 -0.965 1.00 0.00 H new ATOM 0 HG SER A 22 4.338 -6.477 -2.377 1.00 0.00 H new ATOM 333 N SER A 23 1.182 -8.649 -3.700 1.00 0.00 N ATOM 334 CA SER A 23 0.754 -10.067 -3.595 1.00 0.00 C ATOM 335 C SER A 23 1.676 -10.808 -2.625 1.00 0.00 C ATOM 336 O SER A 23 1.333 -11.841 -2.088 1.00 0.00 O ATOM 337 CB SER A 23 0.886 -10.626 -5.013 1.00 0.00 C ATOM 338 OG SER A 23 1.808 -11.709 -5.015 1.00 0.00 O ATOM 0 H SER A 23 1.476 -8.354 -4.631 1.00 0.00 H new ATOM 0 HA SER A 23 -0.262 -10.176 -3.217 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.086 -10.962 -5.374 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.226 -9.845 -5.693 1.00 0.00 H new ATOM 0 HG SER A 23 1.890 -12.067 -5.924 1.00 0.00 H new ATOM 344 N ARG A 24 2.845 -10.274 -2.394 1.00 0.00 N ATOM 345 CA ARG A 24 3.795 -10.931 -1.452 1.00 0.00 C ATOM 346 C ARG A 24 3.385 -10.608 -0.018 1.00 0.00 C ATOM 347 O ARG A 24 3.264 -11.478 0.821 1.00 0.00 O ATOM 348 CB ARG A 24 5.156 -10.311 -1.773 1.00 0.00 C ATOM 349 CG ARG A 24 6.266 -11.150 -1.139 1.00 0.00 C ATOM 350 CD ARG A 24 6.135 -11.102 0.387 1.00 0.00 C ATOM 351 NE ARG A 24 7.536 -11.089 0.891 1.00 0.00 N ATOM 352 CZ ARG A 24 7.934 -12.000 1.735 1.00 0.00 C ATOM 353 NH1 ARG A 24 7.498 -13.225 1.627 1.00 0.00 N ATOM 354 NH2 ARG A 24 8.772 -11.688 2.686 1.00 0.00 N ATOM 0 H ARG A 24 3.183 -9.410 -2.818 1.00 0.00 H new ATOM 0 HA ARG A 24 3.812 -12.016 -1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.297 -10.259 -2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.199 -9.289 -1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.202 -12.181 -1.488 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.242 -10.771 -1.443 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.591 -10.214 0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.587 -11.966 0.764 1.00 0.00 H new ATOM 0 HE ARG A 24 8.185 -10.367 0.576 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.846 -13.470 0.882 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.810 -13.937 2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.116 -10.731 2.769 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.083 -12.401 3.346 1.00 0.00 H new ATOM 368 N TRP A 25 3.159 -9.358 0.257 1.00 0.00 N ATOM 369 CA TRP A 25 2.738 -8.957 1.628 1.00 0.00 C ATOM 370 C TRP A 25 1.234 -9.186 1.789 1.00 0.00 C ATOM 371 O TRP A 25 0.710 -9.164 2.880 1.00 0.00 O ATOM 372 CB TRP A 25 3.070 -7.473 1.722 1.00 0.00 C ATOM 373 CG TRP A 25 4.547 -7.282 1.574 1.00 0.00 C ATOM 374 CD1 TRP A 25 5.159 -6.743 0.494 1.00 0.00 C ATOM 375 CD2 TRP A 25 5.608 -7.621 2.514 1.00 0.00 C ATOM 376 NE1 TRP A 25 6.522 -6.724 0.714 1.00 0.00 N ATOM 377 CE2 TRP A 25 6.847 -7.254 1.939 1.00 0.00 C ATOM 378 CE3 TRP A 25 5.621 -8.201 3.795 1.00 0.00 C ATOM 379 CZ2 TRP A 25 8.049 -7.451 2.600 1.00 0.00 C ATOM 380 CZ3 TRP A 25 6.839 -8.404 4.469 1.00 0.00 C ATOM 381 CH2 TRP A 25 8.051 -8.029 3.872 1.00 0.00 C ATOM 0 H TRP A 25 3.247 -8.591 -0.410 1.00 0.00 H new ATOM 0 HA TRP A 25 3.237 -9.532 2.408 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.541 -6.921 0.945 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.735 -7.074 2.680 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.662 -6.386 -0.396 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.204 -6.361 0.048 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.692 -8.492 4.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 8.979 -7.159 2.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 6.841 -8.851 5.452 1.00 0.00 H new ATOM 0 HH2 TRP A 25 8.983 -8.186 4.394 1.00 0.00 H new ATOM 392 N LYS A 26 0.545 -9.418 0.699 1.00 0.00 N ATOM 393 CA LYS A 26 -0.926 -9.674 0.760 1.00 0.00 C ATOM 394 C LYS A 26 -1.713 -8.388 1.067 1.00 0.00 C ATOM 395 O LYS A 26 -2.783 -8.443 1.638 1.00 0.00 O ATOM 396 CB LYS A 26 -1.091 -10.737 1.874 1.00 0.00 C ATOM 397 CG LYS A 26 -1.618 -10.111 3.181 1.00 0.00 C ATOM 398 CD LYS A 26 -0.895 -10.706 4.396 1.00 0.00 C ATOM 399 CE LYS A 26 -0.673 -12.209 4.197 1.00 0.00 C ATOM 400 NZ LYS A 26 -0.825 -12.801 5.555 1.00 0.00 N ATOM 0 H LYS A 26 0.944 -9.441 -0.239 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.324 -10.022 -0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.779 -11.513 1.538 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.132 -11.220 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.472 -9.031 3.158 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.690 -10.286 3.268 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.063 -10.206 4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.483 -10.534 5.298 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.399 -12.627 3.500 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.316 -12.411 3.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.687 -13.830 5.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.116 -12.389 6.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.778 -12.598 5.918 1.00 0.00 H new ATOM 414 N TRP A 27 -1.212 -7.239 0.694 1.00 0.00 N ATOM 415 CA TRP A 27 -1.964 -5.984 0.987 1.00 0.00 C ATOM 416 C TRP A 27 -1.162 -4.754 0.554 1.00 0.00 C ATOM 417 O TRP A 27 -0.073 -4.864 0.027 1.00 0.00 O ATOM 418 CB TRP A 27 -2.172 -5.971 2.513 1.00 0.00 C ATOM 419 CG TRP A 27 -0.862 -6.146 3.236 1.00 0.00 C ATOM 420 CD1 TRP A 27 0.282 -5.483 2.955 1.00 0.00 C ATOM 421 CD2 TRP A 27 -0.558 -6.996 4.388 1.00 0.00 C ATOM 422 NE1 TRP A 27 1.270 -5.893 3.830 1.00 0.00 N ATOM 423 CE2 TRP A 27 0.803 -6.817 4.730 1.00 0.00 C ATOM 424 CE3 TRP A 27 -1.314 -7.900 5.155 1.00 0.00 C ATOM 425 CZ2 TRP A 27 1.393 -7.499 5.784 1.00 0.00 C ATOM 426 CZ3 TRP A 27 -0.722 -8.592 6.226 1.00 0.00 C ATOM 427 CH2 TRP A 27 0.630 -8.393 6.538 1.00 0.00 C ATOM 0 H TRP A 27 -0.325 -7.116 0.205 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.909 -5.953 0.445 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.635 -5.031 2.813 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -2.858 -6.769 2.797 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.404 -4.750 2.172 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.230 -5.550 3.809 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -2.355 -8.064 4.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.435 -7.340 6.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.312 -9.281 6.812 1.00 0.00 H new ATOM 0 HH2 TRP A 27 1.081 -8.930 7.360 1.00 0.00 H new ATOM 438 N CYS A 28 -1.685 -3.581 0.796 1.00 0.00 N ATOM 439 CA CYS A 28 -0.943 -2.341 0.426 1.00 0.00 C ATOM 440 C CYS A 28 0.310 -2.234 1.296 1.00 0.00 C ATOM 441 O CYS A 28 0.226 -2.140 2.504 1.00 0.00 O ATOM 442 CB CYS A 28 -1.918 -1.197 0.720 1.00 0.00 C ATOM 443 SG CYS A 28 -3.212 -1.190 -0.542 1.00 0.00 S ATOM 0 H CYS A 28 -2.594 -3.428 1.234 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.619 -2.326 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.358 -1.322 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.390 -0.243 0.723 1.00 0.00 H new ATOM 448 N VAL A 29 1.474 -2.277 0.704 1.00 0.00 N ATOM 449 CA VAL A 29 2.720 -2.205 1.523 1.00 0.00 C ATOM 450 C VAL A 29 3.419 -0.862 1.359 1.00 0.00 C ATOM 451 O VAL A 29 3.205 -0.147 0.402 1.00 0.00 O ATOM 452 CB VAL A 29 3.611 -3.319 0.986 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.883 -4.654 1.105 1.00 0.00 C ATOM 454 CG2 VAL A 29 3.939 -3.047 -0.483 1.00 0.00 C ATOM 0 H VAL A 29 1.616 -2.358 -0.303 1.00 0.00 H new ATOM 0 HA VAL A 29 2.500 -2.313 2.585 1.00 0.00 H new ATOM 0 HB VAL A 29 4.535 -3.355 1.564 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.520 -5.451 0.721 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.649 -4.849 2.152 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.959 -4.617 0.527 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.576 -3.844 -0.867 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.016 -3.010 -1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.459 -2.093 -0.569 1.00 0.00 H new ATOM 464 N LEU A 30 4.274 -0.530 2.284 1.00 0.00 N ATOM 465 CA LEU A 30 5.014 0.755 2.186 1.00 0.00 C ATOM 466 C LEU A 30 5.691 0.842 0.820 1.00 0.00 C ATOM 467 O LEU A 30 6.726 0.248 0.589 1.00 0.00 O ATOM 468 CB LEU A 30 6.054 0.696 3.305 1.00 0.00 C ATOM 469 CG LEU A 30 5.345 0.592 4.656 1.00 0.00 C ATOM 470 CD1 LEU A 30 6.362 0.225 5.738 1.00 0.00 C ATOM 471 CD2 LEU A 30 4.703 1.940 4.997 1.00 0.00 C ATOM 0 H LEU A 30 4.492 -1.095 3.105 1.00 0.00 H new ATOM 0 HA LEU A 30 4.369 1.628 2.286 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.711 -0.162 3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.682 1.587 3.280 1.00 0.00 H new ATOM 0 HG LEU A 30 4.575 -0.177 4.605 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.857 0.151 6.701 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.823 -0.733 5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.132 0.995 5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.197 1.869 5.960 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.475 2.708 5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.980 2.204 4.225 1.00 0.00 H new