USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=3 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 3 LYS NZ :NH3+ -159:sc= 1.14 (180deg=1.03) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.208 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= -1.25 K(o=-1.2,f=-2.6!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.29 X(o=-1.3,f=-1.6) USER MOD Single : A 27 MET CE :methyl 175:sc= -1.34 (180deg=-1.42) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -9.055 0.218 -5.397 1.00 0.00 N ATOM 11 CA CYS A 2 -7.954 0.514 -4.418 1.00 0.00 C ATOM 12 C CYS A 2 -6.915 1.447 -5.065 1.00 0.00 C ATOM 13 O CYS A 2 -7.140 1.980 -6.135 1.00 0.00 O ATOM 14 CB CYS A 2 -7.337 -0.858 -4.091 1.00 0.00 C ATOM 15 SG CYS A 2 -7.130 -1.820 -5.609 1.00 0.00 S ATOM 0 HA CYS A 2 -8.313 1.017 -3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.373 -0.725 -3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.978 -1.397 -3.393 1.00 0.00 H new ATOM 20 N LYS A 3 -5.782 1.653 -4.437 1.00 0.00 N ATOM 21 CA LYS A 3 -4.752 2.557 -5.045 1.00 0.00 C ATOM 22 C LYS A 3 -3.447 1.806 -5.309 1.00 0.00 C ATOM 23 O LYS A 3 -3.247 0.691 -4.858 1.00 0.00 O ATOM 24 CB LYS A 3 -4.508 3.681 -4.030 1.00 0.00 C ATOM 25 CG LYS A 3 -5.837 4.243 -3.509 1.00 0.00 C ATOM 26 CD LYS A 3 -5.547 5.339 -2.477 1.00 0.00 C ATOM 27 CE LYS A 3 -6.858 6.026 -2.068 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.492 7.449 -1.808 1.00 0.00 N ATOM 0 H LYS A 3 -5.527 1.240 -3.540 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.101 2.944 -6.002 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.917 3.302 -3.196 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.929 4.478 -4.496 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.423 4.648 -4.334 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.430 3.448 -3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.063 4.908 -1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.856 6.072 -2.895 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.605 5.950 -2.858 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.285 5.561 -1.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.214 7.888 -1.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.569 7.488 -1.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.438 7.964 -2.710 1.00 0.00 H new ATOM 42 N LEU A 4 -2.559 2.426 -6.039 1.00 0.00 N ATOM 43 CA LEU A 4 -1.244 1.792 -6.362 1.00 0.00 C ATOM 44 C LEU A 4 -0.227 2.093 -5.243 1.00 0.00 C ATOM 45 O LEU A 4 -0.592 2.250 -4.089 1.00 0.00 O ATOM 46 CB LEU A 4 -0.833 2.438 -7.697 1.00 0.00 C ATOM 47 CG LEU A 4 -1.472 1.699 -8.889 1.00 0.00 C ATOM 48 CD1 LEU A 4 -2.838 1.112 -8.509 1.00 0.00 C ATOM 49 CD2 LEU A 4 -1.659 2.684 -10.047 1.00 0.00 C ATOM 0 H LEU A 4 -2.689 3.358 -6.432 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.293 0.706 -6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.138 3.484 -7.708 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.253 2.421 -7.794 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.812 0.882 -9.182 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.265 0.597 -9.370 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.715 0.406 -7.688 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.506 1.916 -8.200 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.111 2.168 -10.894 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.309 3.499 -9.730 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.690 3.087 -10.342 1.00 0.00 H new ATOM 61 N THR A 5 1.041 2.154 -5.562 1.00 0.00 N ATOM 62 CA THR A 5 2.081 2.414 -4.520 1.00 0.00 C ATOM 63 C THR A 5 2.056 3.879 -4.043 1.00 0.00 C ATOM 64 O THR A 5 1.650 4.167 -2.933 1.00 0.00 O ATOM 65 CB THR A 5 3.427 2.085 -5.193 1.00 0.00 C ATOM 66 OG1 THR A 5 3.208 1.492 -6.475 1.00 0.00 O ATOM 67 CG2 THR A 5 4.222 1.114 -4.312 1.00 0.00 C ATOM 0 H THR A 5 1.403 2.034 -6.508 1.00 0.00 H new ATOM 0 HA THR A 5 1.907 1.807 -3.632 1.00 0.00 H new ATOM 0 HB THR A 5 3.990 3.009 -5.320 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.071 1.289 -6.893 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.173 0.884 -4.791 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.407 1.572 -3.340 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.652 0.195 -4.177 1.00 0.00 H new ATOM 75 N PHE A 6 2.499 4.803 -4.856 1.00 0.00 N ATOM 76 CA PHE A 6 2.531 6.240 -4.432 1.00 0.00 C ATOM 77 C PHE A 6 1.133 6.871 -4.368 1.00 0.00 C ATOM 78 O PHE A 6 0.975 8.047 -4.628 1.00 0.00 O ATOM 79 CB PHE A 6 3.398 6.950 -5.480 1.00 0.00 C ATOM 80 CG PHE A 6 4.853 6.600 -5.255 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.404 6.666 -3.968 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.653 6.207 -6.335 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.751 6.338 -3.764 1.00 0.00 C ATOM 84 CE2 PHE A 6 6.999 5.877 -6.129 1.00 0.00 C ATOM 85 CZ PHE A 6 7.548 5.945 -4.843 1.00 0.00 C ATOM 0 H PHE A 6 2.842 4.626 -5.800 1.00 0.00 H new ATOM 0 HA PHE A 6 2.932 6.333 -3.423 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.092 6.651 -6.483 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.258 8.029 -5.412 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.790 6.970 -3.133 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.232 6.158 -7.328 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.174 6.389 -2.772 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.613 5.570 -6.963 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.586 5.694 -4.685 1.00 0.00 H new ATOM 95 N TRP A 7 0.124 6.134 -3.984 1.00 0.00 N ATOM 96 CA TRP A 7 -1.224 6.748 -3.867 1.00 0.00 C ATOM 97 C TRP A 7 -1.518 6.985 -2.391 1.00 0.00 C ATOM 98 O TRP A 7 -1.350 6.095 -1.578 1.00 0.00 O ATOM 99 CB TRP A 7 -2.185 5.728 -4.455 1.00 0.00 C ATOM 100 CG TRP A 7 -2.046 5.710 -5.941 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.873 5.658 -6.608 1.00 0.00 C ATOM 102 CD2 TRP A 7 -3.095 5.742 -6.954 1.00 0.00 C ATOM 103 NE1 TRP A 7 -1.131 5.664 -7.964 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.487 5.715 -8.229 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.499 5.793 -6.892 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -3.240 5.737 -9.401 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.263 5.816 -8.071 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.633 5.789 -9.323 1.00 0.00 C ATOM 0 H TRP A 7 0.177 5.143 -3.749 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.308 7.704 -4.385 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.976 4.739 -4.048 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.210 5.976 -4.178 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.106 5.618 -6.155 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.409 5.634 -8.684 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.993 5.815 -5.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.750 5.714 -10.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.341 5.855 -8.012 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.225 5.808 -10.226 1.00 0.00 H new ATOM 119 N LYS A 8 -1.935 8.176 -2.033 1.00 0.00 N ATOM 120 CA LYS A 8 -2.222 8.474 -0.601 1.00 0.00 C ATOM 121 C LYS A 8 -3.208 7.441 -0.045 1.00 0.00 C ATOM 122 O LYS A 8 -4.405 7.510 -0.285 1.00 0.00 O ATOM 123 CB LYS A 8 -2.817 9.889 -0.624 1.00 0.00 C ATOM 124 CG LYS A 8 -3.504 10.197 0.703 1.00 0.00 C ATOM 125 CD LYS A 8 -4.994 10.415 0.452 1.00 0.00 C ATOM 126 CE LYS A 8 -5.327 11.908 0.577 1.00 0.00 C ATOM 127 NZ LYS A 8 -5.968 12.275 -0.719 1.00 0.00 N ATOM 0 H LYS A 8 -2.088 8.954 -2.675 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.343 8.424 0.042 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.029 10.619 -0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.533 9.976 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.356 9.375 1.403 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.065 11.085 1.157 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.262 10.055 -0.541 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.581 9.840 1.168 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.999 12.093 1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.428 12.499 0.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.223 13.283 -0.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.303 12.096 -1.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.825 11.702 -0.857 1.00 0.00 H new ATOM 141 N CYS A 9 -2.705 6.468 0.675 1.00 0.00 N ATOM 142 CA CYS A 9 -3.591 5.407 1.238 1.00 0.00 C ATOM 143 C CYS A 9 -3.764 5.599 2.753 1.00 0.00 C ATOM 144 O CYS A 9 -3.023 6.327 3.387 1.00 0.00 O ATOM 145 CB CYS A 9 -2.876 4.085 0.912 1.00 0.00 C ATOM 146 SG CYS A 9 -2.723 3.041 2.388 1.00 0.00 S ATOM 0 H CYS A 9 -1.715 6.364 0.897 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.596 5.432 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.429 3.550 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.886 4.294 0.507 1.00 0.00 H new ATOM 151 N LYS A 10 -4.742 4.947 3.329 1.00 0.00 N ATOM 152 CA LYS A 10 -4.983 5.064 4.797 1.00 0.00 C ATOM 153 C LYS A 10 -4.651 3.738 5.493 1.00 0.00 C ATOM 154 O LYS A 10 -4.092 3.719 6.573 1.00 0.00 O ATOM 155 CB LYS A 10 -6.479 5.365 4.925 1.00 0.00 C ATOM 156 CG LYS A 10 -6.679 6.618 5.776 1.00 0.00 C ATOM 157 CD LYS A 10 -8.171 6.960 5.845 1.00 0.00 C ATOM 158 CE LYS A 10 -8.465 8.183 4.969 1.00 0.00 C ATOM 159 NZ LYS A 10 -9.939 8.393 5.063 1.00 0.00 N ATOM 0 H LYS A 10 -5.391 4.332 2.838 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.365 5.834 5.258 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.917 5.510 3.937 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.993 4.518 5.380 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.286 6.455 6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.124 7.453 5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.764 6.110 5.509 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.460 7.162 6.876 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.920 9.059 5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.158 8.010 3.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.210 9.215 4.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.433 7.547 4.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.203 8.563 6.054 1.00 0.00 H new ATOM 173 N ASN A 11 -5.005 2.632 4.885 1.00 0.00 N ATOM 174 CA ASN A 11 -4.722 1.304 5.504 1.00 0.00 C ATOM 175 C ASN A 11 -3.798 0.480 4.594 1.00 0.00 C ATOM 176 O ASN A 11 -3.866 0.553 3.384 1.00 0.00 O ATOM 177 CB ASN A 11 -6.102 0.651 5.671 1.00 0.00 C ATOM 178 CG ASN A 11 -6.036 -0.847 5.373 1.00 0.00 C ATOM 179 OD1 ASN A 11 -5.401 -1.598 6.089 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.662 -1.313 4.335 1.00 0.00 N ATOM 0 H ASN A 11 -5.480 2.594 3.983 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.204 1.380 6.460 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.463 0.808 6.688 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.818 1.128 5.002 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.621 -2.309 4.120 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.194 -0.683 3.735 1.00 0.00 H new ATOM 187 N LYS A 12 -2.926 -0.294 5.186 1.00 0.00 N ATOM 188 CA LYS A 12 -1.957 -1.126 4.393 1.00 0.00 C ATOM 189 C LYS A 12 -2.676 -2.071 3.425 1.00 0.00 C ATOM 190 O LYS A 12 -2.238 -2.269 2.308 1.00 0.00 O ATOM 191 CB LYS A 12 -1.171 -1.922 5.447 1.00 0.00 C ATOM 192 CG LYS A 12 -0.072 -2.756 4.774 1.00 0.00 C ATOM 193 CD LYS A 12 1.199 -2.734 5.639 1.00 0.00 C ATOM 194 CE LYS A 12 1.289 -4.022 6.474 1.00 0.00 C ATOM 195 NZ LYS A 12 2.469 -3.835 7.370 1.00 0.00 N ATOM 0 H LYS A 12 -2.839 -0.390 6.198 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.313 -0.504 3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.727 -1.239 6.172 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.847 -2.576 5.998 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.413 -3.782 4.638 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.144 -2.358 3.783 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.080 -2.640 5.004 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.186 -1.865 6.296 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.378 -4.179 7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.416 -4.896 5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.588 -4.678 7.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.324 -3.695 6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.318 -3.001 7.973 1.00 0.00 H new ATOM 209 N LYS A 13 -3.767 -2.661 3.832 1.00 0.00 N ATOM 210 CA LYS A 13 -4.486 -3.597 2.914 1.00 0.00 C ATOM 211 C LYS A 13 -5.399 -2.839 1.927 1.00 0.00 C ATOM 212 O LYS A 13 -6.287 -3.423 1.341 1.00 0.00 O ATOM 213 CB LYS A 13 -5.318 -4.504 3.830 1.00 0.00 C ATOM 214 CG LYS A 13 -4.395 -5.442 4.619 1.00 0.00 C ATOM 215 CD LYS A 13 -5.172 -6.699 5.038 1.00 0.00 C ATOM 216 CE LYS A 13 -5.017 -6.936 6.547 1.00 0.00 C ATOM 217 NZ LYS A 13 -3.700 -7.613 6.706 1.00 0.00 N ATOM 0 H LYS A 13 -4.191 -2.539 4.752 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.785 -4.162 2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.908 -3.898 4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.021 -5.088 3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.536 -5.720 4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.008 -4.931 5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.226 -6.585 4.786 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.804 -7.564 4.486 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.045 -5.996 7.098 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.827 -7.555 6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.528 -7.806 7.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.704 -8.509 6.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.947 -6.998 6.338 1.00 0.00 H new ATOM 231 N GLU A 14 -5.196 -1.554 1.729 1.00 0.00 N ATOM 232 CA GLU A 14 -6.067 -0.802 0.766 1.00 0.00 C ATOM 233 C GLU A 14 -5.354 -0.644 -0.594 1.00 0.00 C ATOM 234 O GLU A 14 -5.989 -0.376 -1.602 1.00 0.00 O ATOM 235 CB GLU A 14 -6.347 0.556 1.440 1.00 0.00 C ATOM 236 CG GLU A 14 -5.577 1.687 0.747 1.00 0.00 C ATOM 237 CD GLU A 14 -6.237 3.025 1.074 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.534 3.251 2.235 1.00 0.00 O ATOM 239 OE2 GLU A 14 -6.433 3.806 0.162 1.00 0.00 O ATOM 0 H GLU A 14 -4.473 -1.000 2.187 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.999 -1.324 0.552 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.416 0.767 1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.062 0.509 2.491 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.538 1.691 1.078 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.567 1.528 -0.331 1.00 0.00 H new ATOM 246 N CYS A 15 -4.050 -0.816 -0.638 1.00 0.00 N ATOM 247 CA CYS A 15 -3.322 -0.684 -1.945 1.00 0.00 C ATOM 248 C CYS A 15 -3.642 -1.893 -2.838 1.00 0.00 C ATOM 249 O CYS A 15 -3.715 -3.010 -2.367 1.00 0.00 O ATOM 250 CB CYS A 15 -1.820 -0.658 -1.610 1.00 0.00 C ATOM 251 SG CYS A 15 -1.517 0.223 -0.049 1.00 0.00 S ATOM 0 H CYS A 15 -3.464 -1.040 0.166 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.620 0.219 -2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.442 -1.678 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.272 -0.173 -2.418 1.00 0.00 H new ATOM 256 N CYS A 16 -3.832 -1.681 -4.115 1.00 0.00 N ATOM 257 CA CYS A 16 -4.150 -2.829 -5.033 1.00 0.00 C ATOM 258 C CYS A 16 -3.033 -3.862 -4.967 1.00 0.00 C ATOM 259 O CYS A 16 -3.239 -4.979 -4.541 1.00 0.00 O ATOM 260 CB CYS A 16 -4.248 -2.237 -6.443 1.00 0.00 C ATOM 261 SG CYS A 16 -5.532 -0.964 -6.496 1.00 0.00 S ATOM 0 H CYS A 16 -3.782 -0.767 -4.566 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.079 -3.326 -4.752 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.289 -1.809 -6.733 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.476 -3.025 -7.161 1.00 0.00 H new ATOM 266 N GLY A 17 -1.847 -3.490 -5.361 1.00 0.00 N ATOM 267 CA GLY A 17 -0.714 -4.445 -5.280 1.00 0.00 C ATOM 268 C GLY A 17 -0.266 -4.500 -3.825 1.00 0.00 C ATOM 269 O GLY A 17 0.362 -3.583 -3.349 1.00 0.00 O ATOM 0 H GLY A 17 -1.617 -2.569 -5.734 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.020 -5.433 -5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.106 -4.123 -5.922 1.00 0.00 H new ATOM 273 N TRP A 18 -0.623 -5.551 -3.122 1.00 0.00 N ATOM 274 CA TRP A 18 -0.259 -5.694 -1.663 1.00 0.00 C ATOM 275 C TRP A 18 1.002 -4.897 -1.303 1.00 0.00 C ATOM 276 O TRP A 18 2.114 -5.370 -1.427 1.00 0.00 O ATOM 277 CB TRP A 18 -0.032 -7.195 -1.454 1.00 0.00 C ATOM 278 CG TRP A 18 -1.345 -7.877 -1.186 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.347 -7.375 -0.420 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.817 -9.169 -1.674 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.394 -8.279 -0.404 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.118 -9.397 -1.161 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.250 -10.156 -2.501 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -3.828 -10.558 -1.458 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -1.966 -11.328 -2.802 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.249 -11.528 -2.281 1.00 0.00 C ATOM 0 H TRP A 18 -1.160 -6.331 -3.500 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.046 -5.299 -1.021 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.439 -7.627 -2.337 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.649 -7.356 -0.618 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.330 -6.425 0.093 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.265 -8.135 0.107 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.259 -10.013 -2.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.819 -10.708 -1.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.523 -12.079 -3.439 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.792 -12.432 -2.515 1.00 0.00 H new ATOM 297 N ASN A 19 0.814 -3.684 -0.857 1.00 0.00 N ATOM 298 CA ASN A 19 1.963 -2.809 -0.474 1.00 0.00 C ATOM 299 C ASN A 19 1.809 -2.396 0.991 1.00 0.00 C ATOM 300 O ASN A 19 0.928 -2.866 1.686 1.00 0.00 O ATOM 301 CB ASN A 19 1.842 -1.586 -1.388 1.00 0.00 C ATOM 302 CG ASN A 19 3.056 -1.493 -2.317 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.997 -1.908 -3.450 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.161 -0.961 -1.883 1.00 0.00 N ATOM 0 H ASN A 19 -0.103 -3.254 -0.739 1.00 0.00 H new ATOM 0 HA ASN A 19 2.930 -3.301 -0.580 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.928 -1.654 -1.978 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.766 -0.680 -0.786 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.972 -0.896 -2.498 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.217 -0.609 -0.927 1.00 0.00 H new ATOM 311 N ALA A 20 2.644 -1.513 1.460 1.00 0.00 N ATOM 312 CA ALA A 20 2.537 -1.068 2.877 1.00 0.00 C ATOM 313 C ALA A 20 2.286 0.434 2.944 1.00 0.00 C ATOM 314 O ALA A 20 3.005 1.219 2.343 1.00 0.00 O ATOM 315 CB ALA A 20 3.892 -1.393 3.494 1.00 0.00 C ATOM 0 H ALA A 20 3.396 -1.080 0.924 1.00 0.00 H new ATOM 0 HA ALA A 20 1.713 -1.557 3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.895 -1.094 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.077 -2.465 3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.674 -0.853 2.960 1.00 0.00 H new ATOM 321 N CYS A 21 1.294 0.849 3.681 1.00 0.00 N ATOM 322 CA CYS A 21 1.028 2.312 3.806 1.00 0.00 C ATOM 323 C CYS A 21 1.999 2.877 4.840 1.00 0.00 C ATOM 324 O CYS A 21 1.859 2.645 6.028 1.00 0.00 O ATOM 325 CB CYS A 21 -0.425 2.447 4.271 1.00 0.00 C ATOM 326 SG CYS A 21 -1.193 3.852 3.425 1.00 0.00 S ATOM 0 H CYS A 21 0.658 0.244 4.200 1.00 0.00 H new ATOM 0 HA CYS A 21 1.168 2.856 2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.975 1.531 4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.462 2.593 5.351 1.00 0.00 H new ATOM 331 N ALA A 22 3.007 3.576 4.394 1.00 0.00 N ATOM 332 CA ALA A 22 4.020 4.116 5.344 1.00 0.00 C ATOM 333 C ALA A 22 4.142 5.641 5.231 1.00 0.00 C ATOM 334 O ALA A 22 3.552 6.375 5.997 1.00 0.00 O ATOM 335 CB ALA A 22 5.324 3.435 4.928 1.00 0.00 C ATOM 0 H ALA A 22 3.173 3.796 3.412 1.00 0.00 H new ATOM 0 HA ALA A 22 3.753 3.919 6.382 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.133 3.773 5.575 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.215 2.354 5.017 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.555 3.692 3.894 1.00 0.00 H new ATOM 341 N LEU A 23 4.907 6.121 4.283 1.00 0.00 N ATOM 342 CA LEU A 23 5.086 7.602 4.123 1.00 0.00 C ATOM 343 C LEU A 23 3.811 8.240 3.547 1.00 0.00 C ATOM 344 O LEU A 23 3.859 8.954 2.565 1.00 0.00 O ATOM 345 CB LEU A 23 6.261 7.748 3.137 1.00 0.00 C ATOM 346 CG LEU A 23 7.624 7.476 3.814 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.469 6.645 5.093 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.519 6.703 2.841 1.00 0.00 C ATOM 0 H LEU A 23 5.418 5.551 3.609 1.00 0.00 H new ATOM 0 HA LEU A 23 5.280 8.101 5.072 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.125 7.056 2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.259 8.754 2.718 1.00 0.00 H new ATOM 0 HG LEU A 23 8.064 8.438 4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.450 6.476 5.538 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.837 7.181 5.801 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.010 5.686 4.851 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.483 6.507 3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.043 5.758 2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.669 7.294 1.937 1.00 0.00 H new ATOM 360 N GLY A 24 2.669 7.986 4.141 1.00 0.00 N ATOM 361 CA GLY A 24 1.398 8.570 3.618 1.00 0.00 C ATOM 362 C GLY A 24 1.021 7.903 2.290 1.00 0.00 C ATOM 363 O GLY A 24 0.134 8.359 1.594 1.00 0.00 O ATOM 0 H GLY A 24 2.565 7.398 4.968 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.598 8.430 4.345 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.514 9.644 3.475 1.00 0.00 H new ATOM 367 N ILE A 25 1.683 6.829 1.930 1.00 0.00 N ATOM 368 CA ILE A 25 1.361 6.135 0.641 1.00 0.00 C ATOM 369 C ILE A 25 1.699 4.643 0.744 1.00 0.00 C ATOM 370 O ILE A 25 2.194 4.174 1.752 1.00 0.00 O ATOM 371 CB ILE A 25 2.239 6.767 -0.453 1.00 0.00 C ATOM 372 CG1 ILE A 25 3.206 7.810 0.122 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.356 7.431 -1.501 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.999 8.451 -1.019 1.00 0.00 C ATOM 0 H ILE A 25 2.433 6.402 2.473 1.00 0.00 H new ATOM 0 HA ILE A 25 0.300 6.240 0.413 1.00 0.00 H new ATOM 0 HB ILE A 25 2.828 5.968 -0.903 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.652 8.573 0.668 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.886 7.339 0.832 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.982 7.877 -2.274 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.701 6.685 -1.950 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.753 8.207 -1.030 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.687 9.193 -0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.564 7.682 -1.546 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.312 8.935 -1.713 1.00 0.00 H new ATOM 386 N CYS A 26 1.468 3.904 -0.307 1.00 0.00 N ATOM 387 CA CYS A 26 1.801 2.447 -0.292 1.00 0.00 C ATOM 388 C CYS A 26 3.220 2.265 -0.840 1.00 0.00 C ATOM 389 O CYS A 26 3.448 2.476 -2.010 1.00 0.00 O ATOM 390 CB CYS A 26 0.777 1.812 -1.240 1.00 0.00 C ATOM 391 SG CYS A 26 -0.902 2.068 -0.611 1.00 0.00 S ATOM 0 H CYS A 26 1.062 4.245 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 26 1.765 2.002 0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.871 2.249 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.977 0.745 -1.341 1.00 0.00 H new ATOM 396 N MET A 27 4.189 1.904 -0.031 1.00 0.00 N ATOM 397 CA MET A 27 5.573 1.764 -0.598 1.00 0.00 C ATOM 398 C MET A 27 6.409 0.660 0.078 1.00 0.00 C ATOM 399 O MET A 27 6.619 -0.377 -0.516 1.00 0.00 O ATOM 400 CB MET A 27 6.213 3.141 -0.400 1.00 0.00 C ATOM 401 CG MET A 27 6.182 3.914 -1.713 1.00 0.00 C ATOM 402 SD MET A 27 7.774 3.714 -2.555 1.00 0.00 S ATOM 403 CE MET A 27 7.333 2.291 -3.574 1.00 0.00 C ATOM 0 H MET A 27 4.091 1.706 0.965 1.00 0.00 H new ATOM 0 HA MET A 27 5.530 1.459 -1.643 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.678 3.694 0.372 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.241 3.029 -0.057 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.373 3.548 -2.346 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.986 4.969 -1.524 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.158 2.055 -4.246 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.130 1.433 -2.933 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.444 2.524 -4.160 1.00 0.00 H new ATOM 413 N PRO A 28 6.893 0.921 1.274 1.00 0.00 N ATOM 414 CA PRO A 28 7.759 -0.067 1.986 1.00 0.00 C ATOM 415 C PRO A 28 6.971 -1.322 2.406 1.00 0.00 C ATOM 416 O PRO A 28 6.646 -1.502 3.565 1.00 0.00 O ATOM 417 CB PRO A 28 8.252 0.708 3.208 1.00 0.00 C ATOM 418 CG PRO A 28 7.215 1.755 3.429 1.00 0.00 C ATOM 419 CD PRO A 28 6.685 2.132 2.074 1.00 0.00 C ATOM 0 HA PRO A 28 8.569 -0.439 1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.351 0.058 4.077 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.232 1.151 3.028 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.415 1.379 4.066 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.642 2.622 3.932 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.631 2.408 2.118 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.220 2.985 1.657 1.00 0.00 H new ATOM 427 N ARG A 29 6.679 -2.183 1.463 1.00 0.00 N ATOM 428 CA ARG A 29 5.934 -3.446 1.769 1.00 0.00 C ATOM 429 C ARG A 29 6.664 -4.258 2.852 1.00 0.00 C ATOM 430 O ARG A 29 7.883 -4.218 2.887 1.00 0.00 O ATOM 431 CB ARG A 29 5.914 -4.232 0.448 1.00 0.00 C ATOM 432 CG ARG A 29 4.560 -4.931 0.285 1.00 0.00 C ATOM 433 CD ARG A 29 4.743 -6.452 0.340 1.00 0.00 C ATOM 434 NE ARG A 29 5.448 -6.715 1.628 1.00 0.00 N ATOM 435 CZ ARG A 29 6.213 -7.768 1.782 1.00 0.00 C ATOM 436 NH1 ARG A 29 6.313 -8.670 0.836 1.00 0.00 N ATOM 437 NH2 ARG A 29 6.872 -7.914 2.893 1.00 0.00 N ATOM 438 OXT ARG A 29 5.988 -4.930 3.613 1.00 0.00 O ATOM 0 H ARG A 29 6.928 -2.064 0.481 1.00 0.00 H new ATOM 0 HA ARG A 29 4.932 -3.241 2.145 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.090 -3.558 -0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.718 -4.968 0.439 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.879 -4.610 1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.106 -4.645 -0.664 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.782 -6.966 0.305 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.327 -6.809 -0.508 1.00 0.00 H new ATOM 0 HE ARG A 29 5.332 -6.063 2.404 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.792 -8.557 -0.033 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.912 -9.485 0.969 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.790 -7.214 3.630 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.471 -8.728 3.027 1.00 0.00 H new