USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 7 CYS SG : rot 179:sc= 0.183 USER MOD Set 1.2: A 10 CYS SG : rot -69:sc= 0.275 USER MOD Set 1.3: A 14 ASN : amide:sc= 0.0292 K(o=1.1,f=-2!) USER MOD Set 1.4: A 21 CYS SG : rot -168:sc= 0.45 USER MOD Set 1.5: A 24 CYS SG : rot 147:sc= 0.139 USER MOD Single : A 8 ASN : amide:sc= -0.353 K(o=-0.35,f=-3.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0179 USER MOD Single : A 13 ASN : amide:sc= -0.154 X(o=-0.15,f=-0.53) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.138) USER MOD ----------------------------------------------------------------- ATOM 49 N GLU A 3 4.481 -2.426 -4.063 1.00 -0.73 N ATOM 50 CA GLU A 3 5.514 -2.408 -5.090 1.00 0.36 C ATOM 51 C GLU A 3 5.025 -1.559 -6.246 1.00 0.57 C ATOM 52 O GLU A 3 4.841 -2.054 -7.347 1.00 -0.57 O ATOM 53 CB GLU A 3 5.860 -3.863 -5.518 1.00 0.00 C ATOM 54 CG GLU A 3 7.047 -3.904 -6.514 1.00 -0.11 C ATOM 55 CD GLU A 3 8.060 -4.993 -6.296 1.00 0.91 C ATOM 56 OE1 GLU A 3 7.699 -6.077 -5.768 1.00 -0.90 O ATOM 57 OE2 GLU A 3 9.243 -4.753 -6.667 1.00 -0.90 O ATOM 0 HA GLU A 3 6.436 -1.967 -4.711 1.00 0.36 H new ATOM 0 HB2 GLU A 3 6.106 -4.453 -4.635 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.985 -4.325 -5.976 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.645 -4.007 -7.522 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.562 -2.944 -6.473 1.00 -0.11 H new ATOM 64 N ASP A 4 4.785 -0.252 -6.000 1.00 -0.73 N ATOM 65 CA ASP A 4 4.196 0.588 -7.036 1.00 0.36 C ATOM 66 C ASP A 4 4.531 2.034 -6.756 1.00 0.57 C ATOM 67 O ASP A 4 5.223 2.283 -5.782 1.00 -0.57 O ATOM 68 CB ASP A 4 2.662 0.398 -7.006 1.00 -0.11 C ATOM 69 CG ASP A 4 2.178 -1.025 -6.903 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.189 -1.576 -5.766 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.747 -1.597 -7.938 1.00 -0.90 O ATOM 0 H ASP A 4 4.986 0.221 -5.119 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.588 0.312 -8.015 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.262 0.960 -6.162 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.243 0.840 -7.910 1.00 -0.11 H new ATOM 76 N TRP A 5 4.062 2.997 -7.581 1.00 -0.73 N ATOM 77 CA TRP A 5 4.360 4.400 -7.312 1.00 0.36 C ATOM 78 C TRP A 5 3.301 5.269 -7.934 1.00 0.57 C ATOM 79 O TRP A 5 2.549 4.750 -8.743 1.00 -0.57 O ATOM 80 CB TRP A 5 5.742 4.765 -7.894 1.00 0.18 C ATOM 81 CG TRP A 5 5.835 4.311 -9.324 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.285 3.120 -9.741 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.457 5.081 -10.555 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.244 3.059 -11.048 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.785 4.212 -11.576 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.923 6.348 -10.792 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.649 4.566 -12.914 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.786 6.715 -12.131 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.191 5.863 -13.165 1.00 -0.15 C ATOM 0 H TRP A 5 3.494 2.826 -8.411 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.374 4.563 -6.234 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.897 5.842 -7.835 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.529 4.297 -7.303 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.631 2.327 -9.094 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.523 2.245 -11.596 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.633 7.006 -9.986 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.884 3.879 -13.713 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.359 7.676 -12.375 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 5.149 6.217 -14.184 1.00 -0.15 H new ATOM 100 N LEU A 6 3.242 6.568 -7.554 1.00 -0.73 N ATOM 101 CA LEU A 6 2.194 7.451 -8.047 1.00 0.36 C ATOM 102 C LEU A 6 2.790 8.487 -8.950 1.00 0.57 C ATOM 103 O LEU A 6 3.801 9.069 -8.588 1.00 -0.57 O ATOM 104 CB LEU A 6 1.396 8.188 -6.947 1.00 0.00 C ATOM 105 CG LEU A 6 0.791 7.194 -5.917 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.750 6.921 -4.723 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.571 7.739 -5.415 1.00 0.00 C ATOM 0 H LEU A 6 3.904 7.009 -6.916 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.494 6.797 -8.567 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.049 8.893 -6.433 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.596 8.770 -7.405 1.00 0.00 H new ATOM 0 HG LEU A 6 0.642 6.238 -6.419 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.281 6.221 -4.032 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.682 6.495 -5.095 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.961 7.856 -4.204 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.997 7.043 -4.692 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.422 8.709 -4.941 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.252 7.848 -6.259 1.00 0.00 H new ATOM 119 N CYS A 7 2.191 8.716 -10.132 1.00 -0.73 N ATOM 120 CA CYS A 7 2.785 9.682 -11.033 1.00 0.36 C ATOM 121 C CYS A 7 2.624 11.085 -10.507 1.00 0.57 C ATOM 122 O CYS A 7 1.656 11.354 -9.815 1.00 -0.57 O ATOM 123 CB CYS A 7 2.111 9.523 -12.411 1.00 0.05 C ATOM 124 SG CYS A 7 2.903 10.614 -13.608 1.00 -1.05 S ATOM 0 H CYS A 7 1.338 8.264 -10.462 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.856 9.501 -11.120 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.184 8.488 -12.745 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.050 9.759 -12.336 1.00 0.05 H new ATOM 0 HG CYS A 7 2.342 10.462 -14.771 1.00 -1.05 H new ATOM 129 N ASN A 8 3.567 11.989 -10.853 1.00 -0.73 N ATOM 130 CA ASN A 8 3.493 13.384 -10.421 1.00 0.36 C ATOM 131 C ASN A 8 2.890 14.251 -11.504 1.00 0.57 C ATOM 132 O ASN A 8 3.237 15.417 -11.601 1.00 -0.57 O ATOM 133 CB ASN A 8 4.908 13.865 -9.997 1.00 0.06 C ATOM 134 CG ASN A 8 5.950 13.523 -11.034 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.623 13.463 -12.207 1.00 -0.57 O ATOM 136 ND2 ASN A 8 7.215 13.267 -10.642 1.00 -0.80 N ATOM 0 H ASN A 8 4.381 11.770 -11.428 1.00 -0.73 H new ATOM 0 HA ASN A 8 2.834 13.467 -9.557 1.00 0.36 H new ATOM 0 HB2 ASN A 8 4.893 14.943 -9.839 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.178 13.407 -9.046 1.00 0.06 H new ATOM 0 HD21 ASN A 8 7.922 13.017 -11.333 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 7.464 13.324 -9.655 1.00 -0.80 H new ATOM 143 N LYS A 9 1.971 13.695 -12.323 1.00 -0.73 N ATOM 144 CA LYS A 9 1.367 14.452 -13.415 1.00 0.36 C ATOM 145 C LYS A 9 -0.094 14.081 -13.536 1.00 0.57 C ATOM 146 O LYS A 9 -0.932 14.956 -13.400 1.00 -0.57 O ATOM 147 CB LYS A 9 2.194 14.151 -14.693 1.00 0.00 C ATOM 148 CG LYS A 9 2.364 15.365 -15.641 1.00 0.00 C ATOM 149 CD LYS A 9 1.134 15.625 -16.552 1.00 0.00 C ATOM 150 CE LYS A 9 1.619 16.076 -17.954 1.00 0.50 C ATOM 151 NZ LYS A 9 0.496 16.441 -18.839 1.00 -0.85 N ATOM 0 H LYS A 9 1.641 12.733 -12.241 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.389 15.528 -13.240 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.181 13.794 -14.398 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.713 13.341 -15.241 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.557 16.256 -15.044 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.241 15.205 -16.268 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.532 14.720 -16.637 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.497 16.392 -16.111 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.289 16.929 -17.848 1.00 0.50 H new ATOM 0 HE3 LYS A 9 2.196 15.273 -18.413 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 0.866 16.736 -19.765 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 -0.130 15.620 -18.962 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 -0.040 17.225 -18.415 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.424 12.793 -13.768 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.822 12.365 -13.750 1.00 0.36 C ATOM 167 C CYS A 10 -2.205 11.747 -12.424 1.00 0.57 C ATOM 168 O CYS A 10 -3.354 11.362 -12.288 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.083 11.345 -14.878 1.00 0.05 C ATOM 170 SG CYS A 10 -0.953 9.953 -14.647 1.00 -1.05 S ATOM 0 H CYS A 10 0.249 12.052 -13.965 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.433 13.255 -13.903 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.118 11.004 -14.851 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.925 11.806 -15.853 1.00 0.05 H new ATOM 0 HG CYS A 10 0.265 10.337 -14.892 1.00 -1.05 H new ATOM 175 N CYS A 11 -1.292 11.633 -11.432 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.676 11.102 -10.130 1.00 0.36 C ATOM 177 C CYS A 11 -2.087 9.654 -10.206 1.00 0.57 C ATOM 178 O CYS A 11 -2.741 9.178 -9.293 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.762 11.994 -9.477 1.00 0.23 C ATOM 180 SG CYS A 11 -2.259 13.744 -9.614 1.00 -0.41 S ATOM 0 H CYS A 11 -0.311 11.898 -11.516 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.798 11.128 -9.484 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -3.722 11.839 -9.969 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -2.893 11.721 -8.430 1.00 0.23 H new ATOM 0 HG CYS A 11 -3.166 14.500 -9.070 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.711 8.936 -11.286 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.134 7.555 -11.440 1.00 0.36 C ATOM 188 C LEU A 12 -1.100 6.647 -10.816 1.00 0.57 C ATOM 189 O LEU A 12 0.087 6.861 -11.006 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.345 7.257 -12.945 1.00 0.00 C ATOM 191 CG LEU A 12 -3.029 5.901 -13.282 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.069 4.683 -13.215 1.00 0.00 C ATOM 193 CD2 LEU A 12 -4.354 5.645 -12.520 1.00 0.00 C ATOM 0 H LEU A 12 -1.127 9.293 -12.042 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.080 7.378 -10.929 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.945 8.060 -13.374 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.374 7.285 -13.440 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.312 6.010 -14.329 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.617 3.774 -13.462 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.256 4.821 -13.927 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.659 4.598 -12.209 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.762 4.678 -12.815 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.163 5.646 -11.447 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.070 6.430 -12.761 1.00 0.00 H new ATOM 205 N ASN A 13 -1.571 5.633 -10.064 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.691 4.646 -9.447 1.00 0.36 C ATOM 207 C ASN A 13 -0.215 3.616 -10.444 1.00 0.57 C ATOM 208 O ASN A 13 -1.055 2.878 -10.926 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.457 3.982 -8.279 1.00 0.06 C ATOM 210 CG ASN A 13 -0.859 2.669 -7.871 1.00 0.57 C ATOM 211 OD1 ASN A 13 -1.180 1.654 -8.468 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.003 2.628 -6.838 1.00 -0.80 N ATOM 0 H ASN A 13 -2.562 5.484 -9.874 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.204 5.143 -9.073 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -1.462 4.656 -7.423 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -2.496 3.829 -8.571 1.00 0.06 H new ATOM 0 HD21 ASN A 13 0.392 1.737 -6.538 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 0.252 3.488 -6.353 1.00 -0.80 H new ATOM 219 N ASN A 14 1.101 3.539 -10.759 1.00 -0.73 N ATOM 220 CA ASN A 14 1.575 2.566 -11.741 1.00 0.36 C ATOM 221 C ASN A 14 2.477 1.575 -11.055 1.00 0.57 C ATOM 222 O ASN A 14 3.113 1.919 -10.070 1.00 -0.57 O ATOM 223 CB ASN A 14 2.387 3.201 -12.890 1.00 0.06 C ATOM 224 CG ASN A 14 1.562 4.280 -13.529 1.00 0.57 C ATOM 225 OD1 ASN A 14 0.956 4.040 -14.564 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.519 5.475 -12.909 1.00 -0.80 N ATOM 0 H ASN A 14 1.828 4.128 -10.353 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.686 2.101 -12.167 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.320 3.616 -12.508 1.00 0.06 H new ATOM 0 HB3 ASN A 14 2.653 2.443 -13.627 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.961 6.233 -13.301 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 2.044 5.622 -12.047 1.00 -0.80 H new ATOM 233 N PHE A 15 2.528 0.335 -11.585 1.00 -0.73 N ATOM 234 CA PHE A 15 3.319 -0.704 -10.938 1.00 0.36 C ATOM 235 C PHE A 15 4.782 -0.324 -10.916 1.00 0.57 C ATOM 236 O PHE A 15 5.227 0.462 -11.738 1.00 -0.57 O ATOM 237 CB PHE A 15 3.150 -2.097 -11.613 1.00 0.14 C ATOM 238 CG PHE A 15 2.704 -3.171 -10.613 1.00 -0.14 C ATOM 239 CD1 PHE A 15 1.343 -3.362 -10.355 1.00 -0.15 C ATOM 240 CD2 PHE A 15 3.642 -3.978 -9.962 1.00 -0.15 C ATOM 241 CE1 PHE A 15 0.924 -4.374 -9.489 1.00 -0.15 C ATOM 242 CE2 PHE A 15 3.226 -4.979 -9.083 1.00 -0.15 C ATOM 243 CZ PHE A 15 1.865 -5.186 -8.852 1.00 -0.15 C ATOM 0 H PHE A 15 2.043 0.045 -12.434 1.00 -0.73 H new ATOM 0 HA PHE A 15 2.945 -0.786 -9.918 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.417 -2.024 -12.417 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.094 -2.396 -12.069 1.00 0.14 H new ATOM 0 HD1 PHE A 15 0.612 -2.723 -10.828 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 4.696 -3.826 -10.141 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 -0.130 -4.529 -9.311 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 3.958 -5.594 -8.581 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.541 -5.970 -8.184 1.00 -0.15 H new ATOM 253 N ARG A 16 5.575 -0.891 -9.988 1.00 -0.73 N ATOM 254 CA ARG A 16 7.007 -0.581 -9.967 1.00 0.36 C ATOM 255 C ARG A 16 7.707 -1.091 -11.190 1.00 0.57 C ATOM 256 O ARG A 16 8.638 -0.460 -11.662 1.00 -0.57 O ATOM 257 CB ARG A 16 7.744 -1.143 -8.730 1.00 0.00 C ATOM 258 CG ARG A 16 8.058 -0.076 -7.659 1.00 0.00 C ATOM 259 CD ARG A 16 9.243 0.809 -8.107 1.00 0.33 C ATOM 260 NE ARG A 16 9.568 1.716 -7.015 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.374 1.425 -6.021 1.00 1.20 C ATOM 262 NH1 ARG A 16 10.907 0.244 -5.837 1.00 -0.97 N ATOM 263 NH2 ARG A 16 10.659 2.373 -5.164 1.00 -0.97 N ATOM 0 H ARG A 16 5.259 -1.542 -9.269 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.047 0.508 -9.931 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.136 -1.928 -8.281 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.676 -1.607 -9.053 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.178 0.544 -7.486 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.297 -0.561 -6.713 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.105 0.192 -8.359 1.00 0.33 H new ATOM 0 HD3 ARG A 16 8.981 1.371 -9.003 1.00 0.33 H new ATOM 0 HE ARG A 16 9.140 2.642 -7.023 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.703 -0.515 -6.487 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 11.527 0.082 -5.043 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 10.258 3.304 -5.281 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 11.282 2.181 -4.380 1.00 -0.97 H new ATOM 277 N LYS A 17 7.255 -2.238 -11.719 1.00 -0.73 N ATOM 278 CA LYS A 17 7.821 -2.709 -12.970 1.00 0.36 C ATOM 279 C LYS A 17 7.674 -1.693 -14.077 1.00 0.57 C ATOM 280 O LYS A 17 8.431 -1.752 -15.033 1.00 -0.57 O ATOM 281 CB LYS A 17 7.094 -3.997 -13.424 1.00 0.00 C ATOM 282 CG LYS A 17 7.575 -5.253 -12.646 1.00 0.00 C ATOM 283 CD LYS A 17 7.710 -6.449 -13.624 1.00 0.00 C ATOM 284 CE LYS A 17 7.664 -7.816 -12.893 1.00 0.50 C ATOM 285 NZ LYS A 17 8.753 -8.709 -13.335 1.00 -0.85 N ATOM 0 H LYS A 17 6.529 -2.828 -11.313 1.00 -0.73 H new ATOM 0 HA LYS A 17 8.880 -2.891 -12.788 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.020 -3.874 -13.282 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.260 -4.148 -14.491 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.533 -5.052 -12.167 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.867 -5.496 -11.854 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.907 -6.406 -14.360 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.649 -6.364 -14.171 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.739 -7.656 -11.817 1.00 0.50 H new ATOM 0 HE3 LYS A 17 6.703 -8.295 -13.078 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 8.690 -9.613 -12.825 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 8.667 -8.882 -14.357 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 9.671 -8.262 -13.135 1.00 -0.85 H new ATOM 299 N ARG A 18 6.706 -0.762 -13.988 1.00 -0.73 N ATOM 300 CA ARG A 18 6.535 0.206 -15.060 1.00 0.36 C ATOM 301 C ARG A 18 7.646 1.231 -14.971 1.00 0.57 C ATOM 302 O ARG A 18 7.642 2.039 -14.057 1.00 -0.57 O ATOM 303 CB ARG A 18 5.118 0.851 -15.000 1.00 0.00 C ATOM 304 CG ARG A 18 4.151 0.350 -16.106 1.00 0.00 C ATOM 305 CD ARG A 18 3.926 1.404 -17.215 1.00 0.33 C ATOM 306 NE ARG A 18 5.090 1.815 -17.993 1.00 -0.84 N ATOM 307 CZ ARG A 18 5.698 1.069 -18.885 1.00 1.20 C ATOM 308 NH1 ARG A 18 5.281 -0.125 -19.220 1.00 -0.97 N ATOM 309 NH2 ARG A 18 6.771 1.525 -19.484 1.00 -0.97 N ATOM 0 H ARG A 18 6.056 -0.668 -13.208 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.603 -0.288 -16.029 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.677 0.645 -14.025 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.218 1.933 -15.082 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.552 -0.561 -16.550 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.193 0.090 -15.656 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.179 1.013 -17.906 1.00 0.33 H new ATOM 0 HD3 ARG A 18 3.498 2.294 -16.753 1.00 0.33 H new ATOM 0 HE ARG A 18 5.459 2.752 -17.831 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 4.447 -0.516 -18.781 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 5.790 -0.665 -19.920 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 7.127 2.453 -19.255 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 7.250 0.952 -20.179 1.00 -0.97 H new ATOM 323 N LEU A 19 8.610 1.222 -15.921 1.00 -0.73 N ATOM 324 CA LEU A 19 9.640 2.257 -15.940 1.00 0.36 C ATOM 325 C LEU A 19 9.028 3.639 -15.960 1.00 0.57 C ATOM 326 O LEU A 19 9.592 4.550 -15.378 1.00 -0.57 O ATOM 327 CB LEU A 19 10.547 2.118 -17.202 1.00 0.00 C ATOM 328 CG LEU A 19 11.719 1.107 -17.005 1.00 0.00 C ATOM 329 CD1 LEU A 19 11.521 -0.231 -17.765 1.00 0.00 C ATOM 330 CD2 LEU A 19 13.057 1.760 -17.440 1.00 0.00 C ATOM 0 H LEU A 19 8.687 0.524 -16.661 1.00 -0.73 H new ATOM 0 HA LEU A 19 10.232 2.127 -15.034 1.00 0.36 H new ATOM 0 HB2 LEU A 19 9.937 1.798 -18.047 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.957 3.095 -17.457 1.00 0.00 H new ATOM 0 HG LEU A 19 11.738 0.862 -15.943 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.375 -0.884 -17.581 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.610 -0.717 -17.415 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.439 -0.034 -18.834 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.871 1.049 -17.300 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.999 2.043 -18.491 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.242 2.648 -16.835 1.00 0.00 H new ATOM 342 N LYS A 20 7.878 3.794 -16.644 1.00 -0.73 N ATOM 343 CA LYS A 20 7.259 5.102 -16.820 1.00 0.36 C ATOM 344 C LYS A 20 5.782 5.019 -16.587 1.00 0.57 C ATOM 345 O LYS A 20 5.302 3.927 -16.350 1.00 -0.57 O ATOM 346 CB LYS A 20 7.417 5.576 -18.286 1.00 0.00 C ATOM 347 CG LYS A 20 8.888 5.754 -18.704 1.00 0.00 C ATOM 348 CD LYS A 20 9.016 5.628 -20.235 1.00 0.00 C ATOM 349 CE LYS A 20 10.433 6.072 -20.684 1.00 0.50 C ATOM 350 NZ LYS A 20 10.956 5.252 -21.800 1.00 -0.85 N ATOM 0 H LYS A 20 7.367 3.026 -17.079 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.741 5.781 -16.117 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.941 4.854 -18.949 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.891 6.522 -18.415 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.252 6.728 -18.379 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.508 5.002 -18.215 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.834 4.598 -20.540 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.261 6.243 -20.724 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.403 7.118 -20.989 1.00 0.50 H new ATOM 0 HE3 LYS A 20 11.116 6.006 -19.837 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 11.904 5.588 -22.063 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 11.011 4.257 -21.503 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 10.320 5.334 -22.619 1.00 -0.85 H new ATOM 364 N CYS A 21 5.046 6.140 -16.663 1.00 -0.73 N ATOM 365 CA CYS A 21 3.628 6.089 -16.373 1.00 0.36 C ATOM 366 C CYS A 21 2.833 5.490 -17.508 1.00 0.57 C ATOM 367 O CYS A 21 3.065 5.874 -18.641 1.00 -0.57 O ATOM 368 CB CYS A 21 3.202 7.540 -16.071 1.00 0.05 C ATOM 369 SG CYS A 21 1.565 7.423 -15.367 1.00 -1.05 S ATOM 0 H CYS A 21 5.407 7.060 -16.916 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.430 5.437 -15.522 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.894 8.015 -15.376 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.196 8.144 -16.978 1.00 0.05 H new ATOM 0 HG CYS A 21 1.027 8.606 -15.320 1.00 -1.05 H new ATOM 374 N PHE A 22 1.882 4.565 -17.227 1.00 -0.73 N ATOM 375 CA PHE A 22 1.066 3.989 -18.296 1.00 0.36 C ATOM 376 C PHE A 22 -0.185 4.782 -18.573 1.00 0.57 C ATOM 377 O PHE A 22 -1.020 4.314 -19.331 1.00 -0.57 O ATOM 378 CB PHE A 22 0.624 2.553 -17.910 1.00 0.14 C ATOM 379 CG PHE A 22 0.612 1.592 -19.110 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.696 1.480 -19.992 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.516 0.795 -19.322 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.656 0.582 -21.058 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.563 -0.096 -20.396 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.523 -0.205 -21.266 1.00 -0.15 C ATOM 0 H PHE A 22 1.673 4.217 -16.291 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.691 3.995 -19.189 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.296 2.164 -17.145 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.372 2.590 -17.470 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.571 2.096 -19.844 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.358 0.869 -18.650 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.503 0.496 -21.723 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.442 -0.703 -20.554 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.486 -0.895 -22.096 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.320 5.969 -17.956 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.500 6.796 -18.123 1.00 0.36 C ATOM 396 C ARG A 23 -1.133 8.056 -18.858 1.00 0.57 C ATOM 397 O ARG A 23 -1.751 8.326 -19.874 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.065 7.078 -16.710 1.00 0.00 C ATOM 399 CG ARG A 23 -3.079 8.247 -16.665 1.00 0.00 C ATOM 400 CD ARG A 23 -4.355 7.980 -17.508 1.00 0.33 C ATOM 401 NE ARG A 23 -5.571 7.804 -16.718 1.00 -0.84 N ATOM 402 CZ ARG A 23 -6.773 7.823 -17.241 1.00 1.20 C ATOM 403 NH1 ARG A 23 -6.998 7.954 -18.527 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -7.805 7.705 -16.444 1.00 -0.97 N ATOM 0 H ARG A 23 0.385 6.368 -17.336 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.265 6.299 -18.719 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.548 6.176 -16.335 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.238 7.300 -16.036 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.367 8.431 -15.630 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.595 9.154 -17.027 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.501 8.811 -18.198 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.196 7.087 -18.113 1.00 0.33 H new ATOM 0 HE ARG A 23 -5.481 7.660 -15.712 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -6.216 8.048 -19.175 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -7.955 7.962 -18.879 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -7.664 7.601 -15.439 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -8.750 7.717 -16.828 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.148 8.834 -18.364 1.00 -0.73 N ATOM 419 CA CYS A 24 0.287 10.013 -19.096 1.00 0.36 C ATOM 420 C CYS A 24 1.525 9.726 -19.916 1.00 0.57 C ATOM 421 O CYS A 24 1.857 10.567 -20.736 1.00 -0.57 O ATOM 422 CB CYS A 24 0.526 11.170 -18.098 1.00 0.05 C ATOM 423 SG CYS A 24 2.058 10.954 -17.172 1.00 -1.05 S ATOM 0 H CYS A 24 0.342 8.664 -17.485 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.494 10.305 -19.798 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.559 12.115 -18.640 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.312 11.230 -17.404 1.00 0.05 H new ATOM 0 HG CYS A 24 2.580 12.117 -16.919 1.00 -1.05 H new ATOM 428 N GLY A 25 2.242 8.589 -19.733 1.00 -0.73 N ATOM 429 CA GLY A 25 3.471 8.357 -20.489 1.00 0.36 C ATOM 430 C GLY A 25 4.697 8.853 -19.756 1.00 0.57 C ATOM 431 O GLY A 25 5.743 8.232 -19.848 1.00 -0.57 O ATOM 0 H GLY A 25 1.989 7.844 -19.084 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.576 7.291 -20.689 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.401 8.857 -21.455 1.00 0.36 H new ATOM 435 N ALA A 26 4.594 9.996 -19.050 1.00 -0.73 N ATOM 436 CA ALA A 26 5.750 10.584 -18.387 1.00 0.36 C ATOM 437 C ALA A 26 6.438 9.612 -17.458 1.00 0.57 C ATOM 438 O ALA A 26 5.788 8.756 -16.881 1.00 -0.57 O ATOM 439 CB ALA A 26 5.402 11.855 -17.565 1.00 0.00 C ATOM 0 H ALA A 26 3.726 10.518 -18.931 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.417 10.856 -19.205 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.306 12.244 -17.096 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.981 12.612 -18.227 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.674 11.602 -16.794 1.00 0.00 H new ATOM 445 N ASP A 27 7.772 9.731 -17.303 1.00 -0.73 N ATOM 446 CA ASP A 27 8.476 8.820 -16.417 1.00 0.36 C ATOM 447 C ASP A 27 8.161 9.074 -14.964 1.00 0.57 C ATOM 448 O ASP A 27 7.830 10.192 -14.603 1.00 -0.57 O ATOM 449 CB ASP A 27 10.002 8.859 -16.659 1.00 -0.11 C ATOM 450 CG ASP A 27 10.740 7.747 -15.969 1.00 0.91 C ATOM 451 OD1 ASP A 27 11.043 7.928 -14.761 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.034 6.711 -16.622 1.00 -0.90 O ATOM 0 H ASP A 27 8.355 10.427 -17.767 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.118 7.819 -16.657 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.195 8.804 -17.730 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.394 9.816 -16.313 1.00 -0.11 H new ATOM 457 N LYS A 28 8.284 8.044 -14.102 1.00 -0.73 N ATOM 458 CA LYS A 28 8.081 8.260 -12.678 1.00 0.36 C ATOM 459 C LYS A 28 9.046 9.275 -12.116 1.00 0.57 C ATOM 460 O LYS A 28 8.754 9.829 -11.068 1.00 -0.57 O ATOM 461 CB LYS A 28 8.259 6.953 -11.869 1.00 0.00 C ATOM 462 CG LYS A 28 9.597 6.209 -12.133 1.00 0.00 C ATOM 463 CD LYS A 28 10.347 5.887 -10.827 1.00 0.00 C ATOM 464 CE LYS A 28 9.572 4.905 -9.917 1.00 0.50 C ATOM 465 NZ LYS A 28 10.373 4.653 -8.698 1.00 -0.85 N ATOM 0 H LYS A 28 8.516 7.087 -14.368 1.00 -0.73 H new ATOM 0 HA LYS A 28 7.059 8.626 -12.582 1.00 0.36 H new ATOM 0 HB2 LYS A 28 8.191 7.186 -10.806 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.432 6.281 -12.101 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.397 5.284 -12.673 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.232 6.821 -12.774 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.321 5.460 -11.068 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.531 6.813 -10.281 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.601 5.323 -9.651 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.383 3.970 -10.445 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.755 4.288 -7.946 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.113 3.953 -8.907 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.815 5.540 -8.383 1.00 -0.85 H new ATOM 479 N PHE A 29 10.192 9.523 -12.786 1.00 -0.73 N ATOM 480 CA PHE A 29 11.152 10.506 -12.308 1.00 0.36 C ATOM 481 C PHE A 29 11.134 11.714 -13.218 1.00 0.57 C ATOM 482 O PHE A 29 12.136 12.409 -13.272 1.00 -0.57 O ATOM 483 CB PHE A 29 12.553 9.827 -12.245 1.00 0.14 C ATOM 484 CG PHE A 29 13.119 9.847 -10.822 1.00 -0.14 C ATOM 485 CD1 PHE A 29 13.548 11.056 -10.266 1.00 -0.15 C ATOM 486 CD2 PHE A 29 13.218 8.670 -10.075 1.00 -0.15 C ATOM 487 CE1 PHE A 29 14.088 11.084 -8.978 1.00 -0.15 C ATOM 488 CE2 PHE A 29 13.753 8.698 -8.786 1.00 -0.15 C ATOM 489 CZ PHE A 29 14.194 9.905 -8.238 1.00 -0.15 C ATOM 0 H PHE A 29 10.461 9.054 -13.651 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.897 10.857 -11.308 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.476 8.797 -12.593 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.239 10.341 -12.918 1.00 0.14 H new ATOM 0 HD1 PHE A 29 13.462 11.971 -10.834 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 12.879 7.735 -10.497 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 14.424 12.019 -8.554 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 13.826 7.786 -8.212 1.00 -0.15 H new ATOM 0 HZ PHE A 29 14.616 9.926 -7.244 1.00 -0.15 H new ATOM 499 N ASP A 30 10.022 12.000 -13.936 1.00 -0.73 N ATOM 500 CA ASP A 30 10.004 13.142 -14.846 1.00 0.36 C ATOM 501 C ASP A 30 8.670 13.835 -14.699 1.00 0.57 C ATOM 502 O ASP A 30 7.665 13.292 -15.126 1.00 -0.57 O ATOM 503 CB ASP A 30 10.213 12.644 -16.291 1.00 -0.11 C ATOM 504 CG ASP A 30 10.508 13.762 -17.250 1.00 0.91 C ATOM 505 OD1 ASP A 30 10.052 14.910 -17.003 1.00 -0.90 O ATOM 506 OD2 ASP A 30 11.212 13.493 -18.260 1.00 -0.90 O ATOM 0 H ASP A 30 9.154 11.465 -13.898 1.00 -0.73 H new ATOM 0 HA ASP A 30 10.804 13.844 -14.611 1.00 0.36 H new ATOM 0 HB2 ASP A 30 11.035 11.928 -16.309 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 9.320 12.113 -16.621 1.00 -0.11 H new