USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 SER OG : rot 180:sc= 0.0335 USER MOD Single : A 5 ASN : amide:sc= -0.378 K(o=-0.38,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 6.576 -13.168 3.133 1.00 0.00 N ATOM 11 CA CYS A 2 7.492 -12.201 2.538 1.00 0.00 C ATOM 12 C CYS A 2 7.303 -12.082 1.026 1.00 0.00 C ATOM 13 O CYS A 2 7.143 -10.962 0.550 1.00 0.00 O ATOM 14 CB CYS A 2 8.940 -12.562 2.903 1.00 0.00 C ATOM 15 SG CYS A 2 9.750 -11.477 4.107 1.00 0.00 S ATOM 0 HA CYS A 2 7.263 -11.218 2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.952 -13.579 3.295 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.534 -12.565 1.989 1.00 0.00 H new ATOM 20 N CYS A 3 7.313 -13.195 0.284 1.00 0.00 N ATOM 21 CA CYS A 3 6.985 -13.241 -1.138 1.00 0.00 C ATOM 22 C CYS A 3 5.470 -13.139 -1.303 1.00 0.00 C ATOM 23 O CYS A 3 4.964 -12.414 -2.153 1.00 0.00 O ATOM 24 CB CYS A 3 7.454 -14.564 -1.761 1.00 0.00 C ATOM 25 SG CYS A 3 8.805 -15.436 -0.932 1.00 0.00 S ATOM 0 H CYS A 3 7.556 -14.108 0.668 1.00 0.00 H new ATOM 0 HA CYS A 3 7.487 -12.412 -1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.598 -15.237 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.761 -14.364 -2.788 1.00 0.00 H new ATOM 30 N SER A 4 4.741 -13.863 -0.449 1.00 0.00 N ATOM 31 CA SER A 4 3.286 -13.927 -0.354 1.00 0.00 C ATOM 32 C SER A 4 2.701 -12.650 0.277 1.00 0.00 C ATOM 33 O SER A 4 1.675 -12.701 0.962 1.00 0.00 O ATOM 34 CB SER A 4 2.934 -15.197 0.441 1.00 0.00 C ATOM 35 OG SER A 4 3.692 -15.297 1.640 1.00 0.00 O ATOM 0 H SER A 4 5.189 -14.463 0.244 1.00 0.00 H new ATOM 0 HA SER A 4 2.839 -13.982 -1.346 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.871 -15.192 0.682 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.116 -16.075 -0.178 1.00 0.00 H new ATOM 0 HG SER A 4 3.440 -16.114 2.119 1.00 0.00 H new ATOM 41 N ASN A 5 3.413 -11.531 0.167 1.00 0.00 N ATOM 42 CA ASN A 5 3.195 -10.246 0.796 1.00 0.00 C ATOM 43 C ASN A 5 3.867 -9.205 -0.094 1.00 0.00 C ATOM 44 O ASN A 5 5.009 -9.431 -0.493 1.00 0.00 O ATOM 45 CB ASN A 5 3.905 -10.309 2.144 1.00 0.00 C ATOM 46 CG ASN A 5 3.810 -9.066 3.016 1.00 0.00 C ATOM 47 OD1 ASN A 5 3.286 -8.030 2.636 1.00 0.00 O ATOM 48 ND2 ASN A 5 4.335 -9.138 4.226 1.00 0.00 N ATOM 0 H ASN A 5 4.241 -11.508 -0.428 1.00 0.00 H new ATOM 0 HA ASN A 5 2.142 -10.000 0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.500 -11.152 2.705 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.959 -10.522 1.966 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.303 -8.328 4.845 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.772 -10.004 4.542 1.00 0.00 H new ATOM 55 N PRO A 6 3.232 -8.076 -0.421 1.00 0.00 N ATOM 56 CA PRO A 6 3.901 -6.971 -1.085 1.00 0.00 C ATOM 57 C PRO A 6 4.822 -6.282 -0.065 1.00 0.00 C ATOM 58 O PRO A 6 4.490 -5.227 0.482 1.00 0.00 O ATOM 59 CB PRO A 6 2.766 -6.100 -1.631 1.00 0.00 C ATOM 60 CG PRO A 6 1.606 -6.353 -0.667 1.00 0.00 C ATOM 61 CD PRO A 6 1.845 -7.765 -0.133 1.00 0.00 C ATOM 0 HA PRO A 6 4.554 -7.248 -1.913 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.046 -5.047 -1.651 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.505 -6.379 -2.652 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.596 -5.621 0.141 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.645 -6.280 -1.176 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.649 -7.815 0.938 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.178 -8.481 -0.613 1.00 0.00 H new ATOM 69 N ARG A 7 5.956 -6.914 0.258 1.00 0.00 N ATOM 70 CA ARG A 7 6.957 -6.443 1.203 1.00 0.00 C ATOM 71 C ARG A 7 8.341 -6.849 0.713 1.00 0.00 C ATOM 72 O ARG A 7 9.044 -6.030 0.134 1.00 0.00 O ATOM 73 CB ARG A 7 6.637 -6.998 2.601 1.00 0.00 C ATOM 74 CG ARG A 7 7.624 -6.508 3.675 1.00 0.00 C ATOM 75 CD ARG A 7 7.328 -7.161 5.030 1.00 0.00 C ATOM 76 NE ARG A 7 6.236 -6.474 5.731 1.00 0.00 N ATOM 77 CZ ARG A 7 5.554 -6.917 6.788 1.00 0.00 C ATOM 78 NH1 ARG A 7 5.709 -8.151 7.257 1.00 0.00 N ATOM 79 NH2 ARG A 7 4.687 -6.099 7.365 1.00 0.00 N ATOM 0 H ARG A 7 6.206 -7.812 -0.157 1.00 0.00 H new ATOM 0 HA ARG A 7 6.943 -5.355 1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.626 -6.704 2.881 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.654 -8.087 2.568 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.644 -6.741 3.370 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.558 -5.424 3.767 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.064 -8.208 4.881 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.226 -7.144 5.647 1.00 0.00 H new ATOM 0 HE ARG A 7 5.970 -5.558 5.370 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.365 -8.789 6.806 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.172 -8.460 8.068 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.554 -5.156 6.999 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.152 -6.412 8.175 1.00 0.00 H new ATOM 93 N CYS A 8 8.728 -8.107 0.935 1.00 0.00 N ATOM 94 CA CYS A 8 10.106 -8.569 0.761 1.00 0.00 C ATOM 95 C CYS A 8 10.345 -9.191 -0.612 1.00 0.00 C ATOM 96 O CYS A 8 11.436 -9.687 -0.898 1.00 0.00 O ATOM 97 CB CYS A 8 10.504 -9.554 1.876 1.00 0.00 C ATOM 98 SG CYS A 8 9.456 -9.607 3.359 1.00 0.00 S ATOM 0 H CYS A 8 8.088 -8.839 1.243 1.00 0.00 H new ATOM 0 HA CYS A 8 10.741 -7.686 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.531 -10.556 1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.520 -9.314 2.190 1.00 0.00 H new ATOM 103 N ALA A 9 9.304 -9.163 -1.441 1.00 0.00 N ATOM 104 CA ALA A 9 9.101 -10.012 -2.600 1.00 0.00 C ATOM 105 C ALA A 9 10.214 -9.922 -3.643 1.00 0.00 C ATOM 106 O ALA A 9 10.344 -10.851 -4.435 1.00 0.00 O ATOM 107 CB ALA A 9 7.739 -9.686 -3.218 1.00 0.00 C ATOM 0 H ALA A 9 8.536 -8.505 -1.308 1.00 0.00 H new ATOM 0 HA ALA A 9 9.127 -11.045 -2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.575 -10.318 -4.091 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.954 -9.869 -2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.718 -8.639 -3.519 1.00 0.00 H new ATOM 113 N TRP A 10 11.043 -8.876 -3.618 1.00 0.00 N ATOM 114 CA TRP A 10 12.255 -8.753 -4.392 1.00 0.00 C ATOM 115 C TRP A 10 13.134 -9.983 -4.116 1.00 0.00 C ATOM 116 O TRP A 10 13.295 -10.853 -4.971 1.00 0.00 O ATOM 117 CB TRP A 10 12.944 -7.452 -3.953 1.00 0.00 C ATOM 118 CG TRP A 10 12.388 -6.130 -4.383 1.00 0.00 C ATOM 119 CD1 TRP A 10 11.114 -5.854 -4.728 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.099 -4.862 -4.475 1.00 0.00 C ATOM 121 NE1 TRP A 10 11.000 -4.524 -5.081 1.00 0.00 N ATOM 122 CE2 TRP A 10 12.196 -3.855 -4.919 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.424 -4.465 -4.209 1.00 0.00 C ATOM 124 CZ2 TRP A 10 12.598 -2.522 -5.096 1.00 0.00 C ATOM 125 CZ3 TRP A 10 14.842 -3.133 -4.391 1.00 0.00 C ATOM 126 CH2 TRP A 10 13.931 -2.161 -4.838 1.00 0.00 C ATOM 0 H TRP A 10 10.870 -8.062 -3.028 1.00 0.00 H new ATOM 0 HA TRP A 10 12.062 -8.712 -5.464 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.974 -7.452 -2.863 1.00 0.00 H new ATOM 0 HB3 TRP A 10 13.976 -7.498 -4.300 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.303 -6.567 -4.728 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.141 -4.091 -5.419 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.135 -5.198 -3.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 11.888 -1.779 -5.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.866 -2.857 -4.186 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.254 -1.141 -4.983 1.00 0.00 H new ATOM 137 N ARG A 11 13.708 -10.083 -2.914 1.00 0.00 N ATOM 138 CA ARG A 11 14.364 -11.275 -2.370 1.00 0.00 C ATOM 139 C ARG A 11 13.446 -12.466 -2.084 1.00 0.00 C ATOM 140 O ARG A 11 13.865 -13.374 -1.362 1.00 0.00 O ATOM 141 CB ARG A 11 15.229 -10.871 -1.157 1.00 0.00 C ATOM 142 CG ARG A 11 16.559 -10.245 -1.598 1.00 0.00 C ATOM 143 CD ARG A 11 17.573 -11.314 -2.033 1.00 0.00 C ATOM 144 NE ARG A 11 18.816 -10.710 -2.531 1.00 0.00 N ATOM 145 CZ ARG A 11 19.856 -10.285 -1.806 1.00 0.00 C ATOM 146 NH1 ARG A 11 19.881 -10.404 -0.482 1.00 0.00 N ATOM 147 NH2 ARG A 11 20.892 -9.717 -2.405 1.00 0.00 N ATOM 0 H ARG A 11 13.729 -9.298 -2.263 1.00 0.00 H new ATOM 0 HA ARG A 11 15.004 -11.666 -3.161 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.680 -10.162 -0.537 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.425 -11.748 -0.540 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.381 -9.555 -2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.976 -9.660 -0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.798 -11.967 -1.190 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.134 -11.938 -2.811 1.00 0.00 H new ATOM 0 HE ARG A 11 18.894 -10.603 -3.542 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.093 -10.829 0.007 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.688 -10.071 0.045 1.00 0.00 H new ATOM 0 HH21 ARG A 11 20.896 -9.604 -3.419 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.686 -9.393 -1.853 1.00 0.00 H new ATOM 161 N CYS A 12 12.218 -12.490 -2.593 1.00 0.00 N ATOM 162 CA CYS A 12 11.123 -13.343 -2.130 1.00 0.00 C ATOM 163 C CYS A 12 10.914 -13.082 -0.636 1.00 0.00 C ATOM 164 O CYS A 12 10.029 -12.330 -0.270 1.00 0.00 O ATOM 165 CB CYS A 12 11.397 -14.814 -2.502 1.00 0.00 C ATOM 166 SG CYS A 12 10.020 -16.003 -2.446 1.00 0.00 S ATOM 0 H CYS A 12 11.945 -11.891 -3.372 1.00 0.00 H new ATOM 0 HA CYS A 12 10.183 -13.104 -2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.805 -14.828 -3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.179 -15.182 -1.838 1.00 0.00 H new