USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -106:sc= -5.33! (180deg=-10.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.339 K(o=-0.34,f=-3.2!) USER MOD Single : A 12 SER OG : rot 68:sc= 0.95 USER MOD Single : A 13 ASN : amide:sc= -0.486 K(o=-0.49,f=-1.2) 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 -115:sc= -4.37! 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 -5.216 1.758 4.389 1.00 0.00 N ATOM 36 CA LYS A 4 -4.073 1.707 5.339 1.00 0.00 C ATOM 37 C LYS A 4 -3.268 0.427 5.104 1.00 0.00 C ATOM 38 O LYS A 4 -3.712 -0.480 4.428 1.00 0.00 O ATOM 39 CB LYS A 4 -4.713 1.700 6.726 1.00 0.00 C ATOM 40 CG LYS A 4 -4.057 2.771 7.598 1.00 0.00 C ATOM 41 CD LYS A 4 -2.972 2.127 8.462 1.00 0.00 C ATOM 42 CE LYS A 4 -3.535 1.829 9.855 1.00 0.00 C ATOM 43 NZ LYS A 4 -2.946 2.869 10.744 1.00 0.00 N ATOM 0 HA LYS A 4 -3.386 2.545 5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.784 1.888 6.645 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.596 0.719 7.187 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.624 3.551 6.972 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.805 3.249 8.230 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.620 1.206 7.996 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.113 2.793 8.541 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.624 1.878 9.859 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.260 0.827 10.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.287 2.728 11.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.909 2.794 10.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.230 3.812 10.411 1.00 0.00 H new ATOM 57 N PHE A 5 -2.083 0.349 5.641 1.00 0.00 N ATOM 58 CA PHE A 5 -1.251 -0.866 5.430 1.00 0.00 C ATOM 59 C PHE A 5 -2.049 -2.135 5.725 1.00 0.00 C ATOM 60 O PHE A 5 -2.923 -2.152 6.567 1.00 0.00 O ATOM 61 CB PHE A 5 -0.089 -0.737 6.415 1.00 0.00 C ATOM 62 CG PHE A 5 0.912 -1.848 6.177 1.00 0.00 C ATOM 63 CD1 PHE A 5 1.105 -2.367 4.888 1.00 0.00 C ATOM 64 CD2 PHE A 5 1.657 -2.355 7.248 1.00 0.00 C ATOM 65 CE1 PHE A 5 2.040 -3.388 4.677 1.00 0.00 C ATOM 66 CE2 PHE A 5 2.589 -3.377 7.035 1.00 0.00 C ATOM 67 CZ PHE A 5 2.781 -3.892 5.748 1.00 0.00 C ATOM 0 H PHE A 5 -1.655 1.074 6.217 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.912 -0.940 4.397 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.395 0.232 6.296 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.461 -0.784 7.438 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.533 -1.979 4.058 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.512 -1.956 8.241 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.188 -3.786 3.684 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.160 -3.768 7.864 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.502 -4.679 5.583 1.00 0.00 H new ATOM 77 N MET A 6 -1.732 -3.196 5.036 1.00 0.00 N ATOM 78 CA MET A 6 -2.424 -4.500 5.247 1.00 0.00 C ATOM 79 C MET A 6 -3.813 -4.500 4.607 1.00 0.00 C ATOM 80 O MET A 6 -4.501 -5.503 4.604 1.00 0.00 O ATOM 81 CB MET A 6 -2.521 -4.696 6.764 1.00 0.00 C ATOM 82 CG MET A 6 -1.176 -4.365 7.416 1.00 0.00 C ATOM 83 SD MET A 6 -0.435 -5.884 8.064 1.00 0.00 S ATOM 84 CE MET A 6 1.004 -5.119 8.847 1.00 0.00 C ATOM 0 H MET A 6 -1.006 -3.215 4.320 1.00 0.00 H new ATOM 0 HA MET A 6 -1.871 -5.314 4.778 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.302 -4.055 7.174 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.802 -5.725 6.990 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.509 -3.904 6.687 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.317 -3.643 8.221 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.894 -5.327 8.254 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.854 -4.041 8.910 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.133 -5.527 9.850 1.00 0.00 H new ATOM 94 N TRP A 7 -4.236 -3.397 4.058 1.00 0.00 N ATOM 95 CA TRP A 7 -5.582 -3.367 3.418 1.00 0.00 C ATOM 96 C TRP A 7 -5.570 -4.201 2.135 1.00 0.00 C ATOM 97 O TRP A 7 -4.685 -4.071 1.309 1.00 0.00 O ATOM 98 CB TRP A 7 -5.846 -1.898 3.100 1.00 0.00 C ATOM 99 CG TRP A 7 -6.559 -1.263 4.247 1.00 0.00 C ATOM 100 CD1 TRP A 7 -6.340 -1.544 5.552 1.00 0.00 C ATOM 101 CD2 TRP A 7 -7.598 -0.248 4.216 1.00 0.00 C ATOM 102 NE1 TRP A 7 -7.184 -0.762 6.322 1.00 0.00 N ATOM 103 CE2 TRP A 7 -7.974 0.050 5.543 1.00 0.00 C ATOM 104 CE3 TRP A 7 -8.244 0.437 3.173 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -8.954 0.991 5.833 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -9.236 1.392 3.459 1.00 0.00 C ATOM 107 CH2 TRP A 7 -9.589 1.670 4.788 1.00 0.00 C ATOM 0 H TRP A 7 -3.714 -2.521 4.024 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.355 -3.783 4.065 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.905 -1.381 2.911 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.445 -1.813 2.193 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.625 -2.260 5.930 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -7.216 -0.785 7.341 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.978 0.229 2.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -9.224 1.197 6.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.728 1.914 2.652 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.349 2.406 5.004 1.00 0.00 H new ATOM 118 N LYS A 8 -6.541 -5.059 1.965 1.00 0.00 N ATOM 119 CA LYS A 8 -6.582 -5.901 0.736 1.00 0.00 C ATOM 120 C LYS A 8 -6.938 -5.042 -0.479 1.00 0.00 C ATOM 121 O LYS A 8 -7.844 -4.234 -0.443 1.00 0.00 O ATOM 122 CB LYS A 8 -7.660 -6.953 0.999 1.00 0.00 C ATOM 123 CG LYS A 8 -9.019 -6.275 1.176 1.00 0.00 C ATOM 124 CD LYS A 8 -9.991 -6.793 0.114 1.00 0.00 C ATOM 125 CE LYS A 8 -9.924 -8.322 0.062 1.00 0.00 C ATOM 126 NZ LYS A 8 -11.232 -8.754 -0.510 1.00 0.00 N ATOM 0 H LYS A 8 -7.305 -5.212 2.623 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.619 -6.365 0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.702 -7.659 0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.411 -7.526 1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.411 -6.478 2.173 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.912 -5.194 1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.006 -6.471 0.347 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.739 -6.374 -0.860 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.093 -8.658 -0.558 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.771 -8.743 1.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.257 -9.792 -0.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.005 -8.427 0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.348 -8.345 -1.459 1.00 0.00 H new ATOM 140 N CYS A 9 -6.210 -5.197 -1.547 1.00 0.00 N ATOM 141 CA CYS A 9 -6.470 -4.381 -2.764 1.00 0.00 C ATOM 142 C CYS A 9 -6.394 -5.253 -4.017 1.00 0.00 C ATOM 143 O CYS A 9 -6.442 -6.466 -3.948 1.00 0.00 O ATOM 144 CB CYS A 9 -5.361 -3.320 -2.784 1.00 0.00 C ATOM 145 SG CYS A 9 -3.857 -3.952 -1.993 1.00 0.00 S ATOM 0 H CYS A 9 -5.439 -5.860 -1.630 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.463 -3.932 -2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.144 -3.033 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.700 -2.422 -2.267 1.00 0.00 H new ATOM 150 N LYS A 10 -6.282 -4.641 -5.162 1.00 0.00 N ATOM 151 CA LYS A 10 -6.211 -5.427 -6.427 1.00 0.00 C ATOM 152 C LYS A 10 -4.813 -5.334 -7.047 1.00 0.00 C ATOM 153 O LYS A 10 -4.308 -6.289 -7.602 1.00 0.00 O ATOM 154 CB LYS A 10 -7.245 -4.783 -7.349 1.00 0.00 C ATOM 155 CG LYS A 10 -6.722 -3.431 -7.840 1.00 0.00 C ATOM 156 CD LYS A 10 -7.842 -2.683 -8.565 1.00 0.00 C ATOM 157 CE LYS A 10 -8.826 -2.116 -7.540 1.00 0.00 C ATOM 158 NZ LYS A 10 -10.175 -2.419 -8.095 1.00 0.00 N ATOM 0 H LYS A 10 -6.236 -3.629 -5.278 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.408 -6.486 -6.259 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.447 -5.436 -8.198 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.187 -4.649 -6.818 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.362 -2.841 -6.997 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.875 -3.578 -8.511 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.424 -1.877 -9.168 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.360 -3.356 -9.248 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.688 -2.578 -6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.685 -1.043 -7.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.905 -2.060 -7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.280 -1.961 -9.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.283 -3.448 -8.203 1.00 0.00 H new ATOM 172 N ASN A 11 -4.189 -4.194 -6.967 1.00 0.00 N ATOM 173 CA ASN A 11 -2.829 -4.052 -7.565 1.00 0.00 C ATOM 174 C ASN A 11 -2.175 -2.744 -7.119 1.00 0.00 C ATOM 175 O ASN A 11 -0.997 -2.696 -6.823 1.00 0.00 O ATOM 176 CB ASN A 11 -3.067 -4.038 -9.073 1.00 0.00 C ATOM 177 CG ASN A 11 -2.232 -5.136 -9.730 1.00 0.00 C ATOM 178 OD1 ASN A 11 -1.704 -5.998 -9.057 1.00 0.00 O ATOM 179 ND2 ASN A 11 -2.087 -5.141 -11.027 1.00 0.00 N ATOM 0 H ASN A 11 -4.557 -3.356 -6.516 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.161 -4.856 -7.256 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.125 -4.193 -9.287 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.798 -3.066 -9.486 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.530 -5.869 -11.475 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.530 -4.417 -11.593 1.00 0.00 H new ATOM 186 N SER A 12 -2.928 -1.685 -7.074 1.00 0.00 N ATOM 187 CA SER A 12 -2.353 -0.381 -6.652 1.00 0.00 C ATOM 188 C SER A 12 -3.371 0.743 -6.862 1.00 0.00 C ATOM 189 O SER A 12 -3.015 1.870 -7.145 1.00 0.00 O ATOM 190 CB SER A 12 -1.133 -0.176 -7.547 1.00 0.00 C ATOM 191 OG SER A 12 0.049 -0.342 -6.776 1.00 0.00 O ATOM 0 H SER A 12 -3.920 -1.666 -7.312 1.00 0.00 H new ATOM 0 HA SER A 12 -2.088 -0.372 -5.595 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.147 -0.891 -8.370 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.155 0.820 -7.989 1.00 0.00 H new ATOM 0 HG SER A 12 0.133 -1.280 -6.503 1.00 0.00 H new ATOM 197 N ASN A 13 -4.634 0.447 -6.719 1.00 0.00 N ATOM 198 CA ASN A 13 -5.672 1.501 -6.903 1.00 0.00 C ATOM 199 C ASN A 13 -6.379 1.775 -5.573 1.00 0.00 C ATOM 200 O ASN A 13 -7.346 2.508 -5.510 1.00 0.00 O ATOM 201 CB ASN A 13 -6.651 0.923 -7.926 1.00 0.00 C ATOM 202 CG ASN A 13 -7.669 1.994 -8.320 1.00 0.00 C ATOM 203 OD1 ASN A 13 -8.693 2.139 -7.683 1.00 0.00 O ATOM 204 ND2 ASN A 13 -7.428 2.757 -9.351 1.00 0.00 N ATOM 0 H ASN A 13 -4.992 -0.478 -6.483 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.249 2.447 -7.241 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.111 0.578 -8.808 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.163 0.057 -7.506 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.100 3.475 -9.622 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.568 2.635 -9.886 1.00 0.00 H new ATOM 211 N ASP A 14 -5.902 1.188 -4.507 1.00 0.00 N ATOM 212 CA ASP A 14 -6.545 1.411 -3.179 1.00 0.00 C ATOM 213 C ASP A 14 -5.493 1.777 -2.126 1.00 0.00 C ATOM 214 O ASP A 14 -5.820 2.145 -1.016 1.00 0.00 O ATOM 215 CB ASP A 14 -7.206 0.076 -2.832 1.00 0.00 C ATOM 216 CG ASP A 14 -8.232 -0.283 -3.907 1.00 0.00 C ATOM 217 OD1 ASP A 14 -9.290 0.322 -3.916 1.00 0.00 O ATOM 218 OD2 ASP A 14 -7.940 -1.160 -4.705 1.00 0.00 O ATOM 0 H ASP A 14 -5.095 0.564 -4.499 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.262 2.231 -3.204 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.451 -0.707 -2.759 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.692 0.141 -1.859 1.00 0.00 H new ATOM 223 N CYS A 15 -4.233 1.672 -2.457 1.00 0.00 N ATOM 224 CA CYS A 15 -3.170 2.005 -1.469 1.00 0.00 C ATOM 225 C CYS A 15 -2.968 3.520 -1.379 1.00 0.00 C ATOM 226 O CYS A 15 -3.261 4.253 -2.302 1.00 0.00 O ATOM 227 CB CYS A 15 -1.911 1.338 -2.019 1.00 0.00 C ATOM 228 SG CYS A 15 -2.276 -0.384 -2.439 1.00 0.00 S ATOM 0 H CYS A 15 -3.896 1.369 -3.371 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.422 1.663 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.559 1.872 -2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.111 1.382 -1.280 1.00 0.00 H new ATOM 233 N CYS A 16 -2.451 3.989 -0.274 1.00 0.00 N ATOM 234 CA CYS A 16 -2.210 5.457 -0.126 1.00 0.00 C ATOM 235 C CYS A 16 -0.834 5.824 -0.680 1.00 0.00 C ATOM 236 O CYS A 16 -0.044 4.967 -1.024 1.00 0.00 O ATOM 237 CB CYS A 16 -2.260 5.737 1.372 1.00 0.00 C ATOM 238 SG CYS A 16 -3.538 6.973 1.723 1.00 0.00 S ATOM 0 H CYS A 16 -2.185 3.422 0.531 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.950 6.042 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.472 4.817 1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.290 6.095 1.717 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.577 7.206 3.001 1.00 0.00 H new ATOM 243 N LYS A 17 -0.535 7.090 -0.760 1.00 0.00 N ATOM 244 CA LYS A 17 0.791 7.505 -1.283 1.00 0.00 C ATOM 245 C LYS A 17 1.889 6.718 -0.571 1.00 0.00 C ATOM 246 O LYS A 17 1.725 6.289 0.554 1.00 0.00 O ATOM 247 CB LYS A 17 0.901 8.995 -0.968 1.00 0.00 C ATOM 248 CG LYS A 17 2.133 9.570 -1.668 1.00 0.00 C ATOM 249 CD LYS A 17 2.538 10.884 -0.996 1.00 0.00 C ATOM 250 CE LYS A 17 4.019 11.158 -1.269 1.00 0.00 C ATOM 251 NZ LYS A 17 4.296 12.460 -0.602 1.00 0.00 N ATOM 0 H LYS A 17 -1.153 7.854 -0.485 1.00 0.00 H new ATOM 0 HA LYS A 17 0.897 7.316 -2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.003 9.516 -1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.977 9.146 0.109 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.956 8.857 -1.621 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.918 9.740 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.929 11.703 -1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.359 10.827 0.078 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.649 10.365 -0.865 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.220 11.211 -2.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.294 12.718 -0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.687 13.196 -1.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.102 12.377 0.416 1.00 0.00 H new ATOM 265 N ASP A 18 3.003 6.511 -1.214 1.00 0.00 N ATOM 266 CA ASP A 18 4.096 5.738 -0.564 1.00 0.00 C ATOM 267 C ASP A 18 3.574 4.358 -0.155 1.00 0.00 C ATOM 268 O ASP A 18 4.173 3.662 0.641 1.00 0.00 O ATOM 269 CB ASP A 18 4.488 6.558 0.667 1.00 0.00 C ATOM 270 CG ASP A 18 5.537 7.600 0.275 1.00 0.00 C ATOM 271 OD1 ASP A 18 5.485 8.071 -0.850 1.00 0.00 O ATOM 272 OD2 ASP A 18 6.374 7.911 1.106 1.00 0.00 O ATOM 0 H ASP A 18 3.204 6.842 -2.158 1.00 0.00 H new ATOM 0 HA ASP A 18 4.948 5.578 -1.224 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.609 7.050 1.084 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.884 5.902 1.443 1.00 0.00 H new ATOM 277 N LEU A 19 2.457 3.959 -0.706 1.00 0.00 N ATOM 278 CA LEU A 19 1.880 2.626 -0.370 1.00 0.00 C ATOM 279 C LEU A 19 1.411 1.941 -1.655 1.00 0.00 C ATOM 280 O LEU A 19 0.856 2.569 -2.535 1.00 0.00 O ATOM 281 CB LEU A 19 0.692 2.920 0.550 1.00 0.00 C ATOM 282 CG LEU A 19 0.460 1.728 1.480 1.00 0.00 C ATOM 283 CD1 LEU A 19 1.681 1.539 2.382 1.00 0.00 C ATOM 284 CD2 LEU A 19 -0.769 1.988 2.353 1.00 0.00 C ATOM 0 H LEU A 19 1.917 4.504 -1.378 1.00 0.00 H new ATOM 0 HA LEU A 19 2.601 1.965 0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.885 3.819 1.135 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.202 3.112 -0.043 1.00 0.00 H new ATOM 0 HG LEU A 19 0.301 0.832 0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.516 0.690 3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.562 1.354 1.768 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.836 2.439 2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.932 1.137 3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.608 2.886 2.950 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.644 2.126 1.718 1.00 0.00 H new ATOM 296 N VAL A 20 1.636 0.664 -1.780 1.00 0.00 N ATOM 297 CA VAL A 20 1.208 -0.042 -3.022 1.00 0.00 C ATOM 298 C VAL A 20 0.761 -1.468 -2.706 1.00 0.00 C ATOM 299 O VAL A 20 1.254 -2.094 -1.791 1.00 0.00 O ATOM 300 CB VAL A 20 2.446 -0.064 -3.913 1.00 0.00 C ATOM 301 CG1 VAL A 20 2.700 1.336 -4.471 1.00 0.00 C ATOM 302 CG2 VAL A 20 3.659 -0.516 -3.094 1.00 0.00 C ATOM 0 H VAL A 20 2.095 0.080 -1.081 1.00 0.00 H new ATOM 0 HA VAL A 20 0.364 0.455 -3.499 1.00 0.00 H new ATOM 0 HB VAL A 20 2.286 -0.759 -4.737 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.585 1.319 -5.107 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.838 1.656 -5.056 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.859 2.033 -3.648 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.543 -0.531 -3.731 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.819 0.177 -2.268 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.479 -1.516 -2.699 1.00 0.00 H new ATOM 312 N CYS A 21 -0.163 -1.986 -3.462 1.00 0.00 N ATOM 313 CA CYS A 21 -0.639 -3.372 -3.209 1.00 0.00 C ATOM 314 C CYS A 21 0.461 -4.385 -3.532 1.00 0.00 C ATOM 315 O CYS A 21 1.234 -4.204 -4.451 1.00 0.00 O ATOM 316 CB CYS A 21 -1.831 -3.556 -4.145 1.00 0.00 C ATOM 317 SG CYS A 21 -2.884 -4.867 -3.497 1.00 0.00 S ATOM 0 H CYS A 21 -0.610 -1.509 -4.245 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.910 -3.529 -2.165 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.394 -2.626 -4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.487 -3.809 -5.148 1.00 0.00 H new ATOM 322 N SER A 22 0.537 -5.450 -2.781 1.00 0.00 N ATOM 323 CA SER A 22 1.589 -6.471 -3.047 1.00 0.00 C ATOM 324 C SER A 22 1.037 -7.879 -2.818 1.00 0.00 C ATOM 325 O SER A 22 0.518 -8.192 -1.761 1.00 0.00 O ATOM 326 CB SER A 22 2.696 -6.167 -2.044 1.00 0.00 C ATOM 327 OG SER A 22 3.349 -4.961 -2.417 1.00 0.00 O ATOM 0 H SER A 22 -0.082 -5.657 -1.997 1.00 0.00 H new ATOM 0 HA SER A 22 1.945 -6.434 -4.077 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.279 -6.073 -1.042 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.412 -6.988 -2.015 1.00 0.00 H new ATOM 0 HG SER A 22 4.279 -5.154 -2.659 1.00 0.00 H new ATOM 333 N SER A 23 1.147 -8.728 -3.805 1.00 0.00 N ATOM 334 CA SER A 23 0.638 -10.115 -3.664 1.00 0.00 C ATOM 335 C SER A 23 1.512 -10.902 -2.683 1.00 0.00 C ATOM 336 O SER A 23 1.080 -11.872 -2.093 1.00 0.00 O ATOM 337 CB SER A 23 0.733 -10.713 -5.067 1.00 0.00 C ATOM 338 OG SER A 23 2.040 -11.237 -5.266 1.00 0.00 O ATOM 0 H SER A 23 1.571 -8.514 -4.708 1.00 0.00 H new ATOM 0 HA SER A 23 -0.380 -10.146 -3.275 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.010 -11.501 -5.190 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.516 -9.951 -5.815 1.00 0.00 H new ATOM 0 HG SER A 23 2.104 -11.623 -6.164 1.00 0.00 H new ATOM 344 N ARG A 24 2.736 -10.486 -2.501 1.00 0.00 N ATOM 345 CA ARG A 24 3.636 -11.204 -1.555 1.00 0.00 C ATOM 346 C ARG A 24 3.308 -10.790 -0.124 1.00 0.00 C ATOM 347 O ARG A 24 3.229 -11.605 0.774 1.00 0.00 O ATOM 348 CB ARG A 24 5.046 -10.753 -1.934 1.00 0.00 C ATOM 349 CG ARG A 24 6.028 -11.904 -1.722 1.00 0.00 C ATOM 350 CD ARG A 24 7.416 -11.484 -2.205 1.00 0.00 C ATOM 351 NE ARG A 24 7.996 -10.702 -1.078 1.00 0.00 N ATOM 352 CZ ARG A 24 8.928 -11.228 -0.332 1.00 0.00 C ATOM 353 NH1 ARG A 24 8.846 -12.481 0.024 1.00 0.00 N ATOM 354 NH2 ARG A 24 9.941 -10.504 0.056 1.00 0.00 N ATOM 0 H ARG A 24 3.151 -9.679 -2.967 1.00 0.00 H new ATOM 0 HA ARG A 24 3.529 -12.287 -1.612 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.068 -10.430 -2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.339 -9.895 -1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.065 -12.175 -0.667 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.693 -12.787 -2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.031 -12.352 -2.441 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.353 -10.882 -3.112 1.00 0.00 H new ATOM 0 HE ARG A 24 7.665 -9.756 -0.890 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.054 -13.047 -0.281 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.574 -12.894 0.607 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.005 -9.525 -0.224 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.669 -10.917 0.639 1.00 0.00 H new ATOM 368 N TRP A 25 3.105 -9.524 0.088 1.00 0.00 N ATOM 369 CA TRP A 25 2.765 -9.037 1.452 1.00 0.00 C ATOM 370 C TRP A 25 1.257 -9.170 1.678 1.00 0.00 C ATOM 371 O TRP A 25 0.777 -9.103 2.790 1.00 0.00 O ATOM 372 CB TRP A 25 3.199 -7.577 1.458 1.00 0.00 C ATOM 373 CG TRP A 25 4.672 -7.502 1.198 1.00 0.00 C ATOM 374 CD1 TRP A 25 5.240 -7.005 0.075 1.00 0.00 C ATOM 375 CD2 TRP A 25 5.771 -7.933 2.051 1.00 0.00 C ATOM 376 NE1 TRP A 25 6.613 -7.100 0.188 1.00 0.00 N ATOM 377 CE2 TRP A 25 6.988 -7.663 1.383 1.00 0.00 C ATOM 378 CE3 TRP A 25 5.836 -8.525 3.326 1.00 0.00 C ATOM 379 CZ2 TRP A 25 8.218 -7.963 1.948 1.00 0.00 C ATOM 380 CZ3 TRP A 25 7.081 -8.831 3.904 1.00 0.00 C ATOM 381 CH2 TRP A 25 8.271 -8.552 3.214 1.00 0.00 C ATOM 0 H TRP A 25 3.160 -8.800 -0.628 1.00 0.00 H new ATOM 0 HA TRP A 25 3.254 -9.602 2.246 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.654 -7.020 0.696 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.963 -7.119 2.418 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.706 -6.600 -0.772 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.269 -6.790 -0.529 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.925 -8.745 3.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.130 -7.743 1.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 7.122 -9.283 4.884 1.00 0.00 H new ATOM 0 HH2 TRP A 25 9.225 -8.792 3.660 1.00 0.00 H new ATOM 392 N LYS A 26 0.514 -9.386 0.620 1.00 0.00 N ATOM 393 CA LYS A 26 -0.963 -9.559 0.743 1.00 0.00 C ATOM 394 C LYS A 26 -1.666 -8.232 1.075 1.00 0.00 C ATOM 395 O LYS A 26 -2.725 -8.229 1.668 1.00 0.00 O ATOM 396 CB LYS A 26 -1.131 -10.609 1.866 1.00 0.00 C ATOM 397 CG LYS A 26 -1.594 -9.959 3.181 1.00 0.00 C ATOM 398 CD LYS A 26 -0.881 -10.596 4.376 1.00 0.00 C ATOM 399 CE LYS A 26 -0.835 -12.118 4.214 1.00 0.00 C ATOM 400 NZ LYS A 26 -0.108 -12.611 5.417 1.00 0.00 N ATOM 0 H LYS A 26 0.874 -9.450 -0.332 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.423 -9.884 -0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.856 -11.362 1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.185 -11.125 2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.389 -8.889 3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.672 -10.074 3.290 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.132 -10.201 4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.400 -10.337 5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.839 -12.540 4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.319 -12.402 3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.036 -13.648 5.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.846 -12.198 5.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.626 -12.332 6.274 1.00 0.00 H new ATOM 414 N TRP A 27 -1.107 -7.110 0.702 1.00 0.00 N ATOM 415 CA TRP A 27 -1.792 -5.825 1.022 1.00 0.00 C ATOM 416 C TRP A 27 -0.994 -4.615 0.520 1.00 0.00 C ATOM 417 O TRP A 27 0.105 -4.743 0.020 1.00 0.00 O ATOM 418 CB TRP A 27 -1.909 -5.798 2.556 1.00 0.00 C ATOM 419 CG TRP A 27 -0.569 -6.041 3.194 1.00 0.00 C ATOM 420 CD1 TRP A 27 0.577 -5.432 2.841 1.00 0.00 C ATOM 421 CD2 TRP A 27 -0.232 -6.909 4.322 1.00 0.00 C ATOM 422 NE1 TRP A 27 1.605 -5.899 3.641 1.00 0.00 N ATOM 423 CE2 TRP A 27 1.156 -6.802 4.568 1.00 0.00 C ATOM 424 CE3 TRP A 27 -0.979 -7.777 5.136 1.00 0.00 C ATOM 425 CZ2 TRP A 27 1.780 -7.523 5.578 1.00 0.00 C ATOM 426 CZ3 TRP A 27 -0.352 -8.505 6.163 1.00 0.00 C ATOM 427 CH2 TRP A 27 1.026 -8.380 6.382 1.00 0.00 C ATOM 0 H TRP A 27 -0.223 -7.028 0.199 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.764 -5.765 0.532 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.302 -4.834 2.879 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -2.618 -6.558 2.885 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.679 -4.696 2.058 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.578 -5.607 3.551 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -2.041 -7.886 4.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.843 -7.421 5.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.937 -9.165 6.787 1.00 0.00 H new ATOM 0 HH2 TRP A 27 1.503 -8.944 7.170 1.00 0.00 H new ATOM 438 N CYS A 28 -1.548 -3.434 0.664 1.00 0.00 N ATOM 439 CA CYS A 28 -0.833 -2.200 0.212 1.00 0.00 C ATOM 440 C CYS A 28 0.444 -2.006 1.034 1.00 0.00 C ATOM 441 O CYS A 28 0.427 -1.405 2.088 1.00 0.00 O ATOM 442 CB CYS A 28 -1.823 -1.059 0.470 1.00 0.00 C ATOM 443 SG CYS A 28 -3.140 -1.120 -0.769 1.00 0.00 S ATOM 0 H CYS A 28 -2.467 -3.272 1.076 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.532 -2.248 -0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.245 -1.148 1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.309 -0.099 0.425 1.00 0.00 H new ATOM 448 N VAL A 29 1.551 -2.518 0.566 1.00 0.00 N ATOM 449 CA VAL A 29 2.824 -2.376 1.335 1.00 0.00 C ATOM 450 C VAL A 29 3.445 -1.000 1.137 1.00 0.00 C ATOM 451 O VAL A 29 3.341 -0.397 0.087 1.00 0.00 O ATOM 452 CB VAL A 29 3.760 -3.438 0.780 1.00 0.00 C ATOM 453 CG1 VAL A 29 3.122 -4.812 0.942 1.00 0.00 C ATOM 454 CG2 VAL A 29 4.025 -3.168 -0.704 1.00 0.00 C ATOM 0 H VAL A 29 1.630 -3.028 -0.314 1.00 0.00 H new ATOM 0 HA VAL A 29 2.643 -2.493 2.403 1.00 0.00 H new ATOM 0 HB VAL A 29 4.703 -3.408 1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.793 -5.574 0.544 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.939 -5.006 1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.177 -4.841 0.399 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.696 -3.931 -1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.083 -3.194 -1.252 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.484 -2.186 -0.819 1.00 0.00 H new ATOM 464 N LEU A 30 4.100 -0.505 2.149 1.00 0.00 N ATOM 465 CA LEU A 30 4.749 0.829 2.042 1.00 0.00 C ATOM 466 C LEU A 30 5.776 0.824 0.910 1.00 0.00 C ATOM 467 O LEU A 30 6.675 0.006 0.880 1.00 0.00 O ATOM 468 CB LEU A 30 5.437 1.050 3.392 1.00 0.00 C ATOM 469 CG LEU A 30 6.313 -0.160 3.733 1.00 0.00 C ATOM 470 CD1 LEU A 30 7.768 0.145 3.373 1.00 0.00 C ATOM 471 CD2 LEU A 30 6.210 -0.454 5.231 1.00 0.00 C ATOM 0 H LEU A 30 4.214 -0.970 3.050 1.00 0.00 H new ATOM 0 HA LEU A 30 4.033 1.620 1.819 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.046 1.953 3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.690 1.200 4.171 1.00 0.00 H new ATOM 0 HG LEU A 30 5.973 -1.027 3.166 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.391 -0.716 3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.842 0.357 2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.109 1.011 3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.832 -1.315 5.477 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.551 0.413 5.796 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.173 -0.671 5.489 1.00 0.00 H new