USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 : X 3 CYS SG : rot 180:sc= 0 USER MOD Single : X 4 SER OG : rot 180:sc= 0.0631 USER MOD Single : X 9 ASN : amide:sc= 0.252 X(o=0.25,f=-0.0097) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 0.771 K(o=0.77,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 2.043 -0.546 -2.916 1.00 0.00 N ATOM 27 CA CYS X 3 2.094 -0.031 -1.543 1.00 0.00 C ATOM 28 C CYS X 3 2.629 1.399 -1.504 1.00 0.00 C ATOM 29 O CYS X 3 2.528 2.082 -0.487 1.00 0.00 O ATOM 30 CB CYS X 3 2.957 -0.937 -0.664 1.00 0.00 C ATOM 31 SG CYS X 3 2.430 -2.681 -0.654 1.00 0.00 S ATOM 0 HA CYS X 3 1.076 -0.023 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS X 3 3.990 -0.882 -1.008 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.940 -0.557 0.358 1.00 0.00 H new ATOM 0 HG CYS X 3 3.221 -3.369 0.115 1.00 0.00 H new ATOM 36 N SER X 4 3.189 1.846 -2.623 1.00 0.00 N ATOM 37 CA SER X 4 3.725 3.194 -2.734 1.00 0.00 C ATOM 38 C SER X 4 2.602 4.224 -2.610 1.00 0.00 C ATOM 39 O SER X 4 2.826 5.361 -2.201 1.00 0.00 O ATOM 40 CB SER X 4 4.452 3.340 -4.069 1.00 0.00 C ATOM 41 OG SER X 4 3.791 2.601 -5.088 1.00 0.00 O ATOM 0 H SER X 4 3.283 1.288 -3.471 1.00 0.00 H new ATOM 0 HA SER X 4 4.433 3.372 -1.924 1.00 0.00 H new ATOM 0 HB2 SER X 4 4.499 4.392 -4.349 1.00 0.00 H new ATOM 0 HB3 SER X 4 5.480 2.991 -3.969 1.00 0.00 H new ATOM 0 HG SER X 4 4.272 2.710 -5.935 1.00 0.00 H new ATOM 47 N ASP X 5 1.395 3.793 -2.956 1.00 0.00 N ATOM 48 CA ASP X 5 0.209 4.637 -2.880 1.00 0.00 C ATOM 49 C ASP X 5 -0.219 4.786 -1.421 1.00 0.00 C ATOM 50 O ASP X 5 -0.624 3.810 -0.787 1.00 0.00 O ATOM 51 CB ASP X 5 -0.917 3.989 -3.696 1.00 0.00 C ATOM 52 CG ASP X 5 -2.147 4.862 -3.879 1.00 0.00 C ATOM 53 OD1 ASP X 5 -2.583 5.505 -2.908 1.00 0.00 O ATOM 54 OD2 ASP X 5 -2.718 4.851 -4.993 1.00 0.00 O ATOM 0 H ASP X 5 1.211 2.849 -3.297 1.00 0.00 H new ATOM 0 HA ASP X 5 0.428 5.625 -3.285 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -0.528 3.721 -4.678 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.215 3.062 -3.207 1.00 0.00 H new ATOM 59 N PRO X 6 -0.135 6.005 -0.865 1.00 0.00 N ATOM 60 CA PRO X 6 -0.514 6.270 0.528 1.00 0.00 C ATOM 61 C PRO X 6 -1.983 5.954 0.785 1.00 0.00 C ATOM 62 O PRO X 6 -2.355 5.473 1.856 1.00 0.00 O ATOM 63 CB PRO X 6 -0.243 7.769 0.705 1.00 0.00 C ATOM 64 CG PRO X 6 -0.187 8.325 -0.677 1.00 0.00 C ATOM 65 CD PRO X 6 0.336 7.220 -1.549 1.00 0.00 C ATOM 0 HA PRO X 6 0.043 5.649 1.229 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.031 8.245 1.289 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.694 7.939 1.236 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -1.174 8.648 -1.007 1.00 0.00 H new ATOM 0 HG3 PRO X 6 0.465 9.197 -0.720 1.00 0.00 H new ATOM 0 HD2 PRO X 6 -0.055 7.288 -2.564 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.423 7.245 -1.623 1.00 0.00 H new ATOM 73 N ARG X 7 -2.803 6.213 -0.219 1.00 0.00 N ATOM 74 CA ARG X 7 -4.228 5.957 -0.149 1.00 0.00 C ATOM 75 C ARG X 7 -4.503 4.457 -0.214 1.00 0.00 C ATOM 76 O ARG X 7 -5.356 3.948 0.507 1.00 0.00 O ATOM 77 CB ARG X 7 -4.925 6.680 -1.301 1.00 0.00 C ATOM 78 CG ARG X 7 -6.377 6.291 -1.510 1.00 0.00 C ATOM 79 CD ARG X 7 -6.747 6.424 -2.976 1.00 0.00 C ATOM 80 NE ARG X 7 -5.904 5.568 -3.811 1.00 0.00 N ATOM 81 CZ ARG X 7 -6.070 4.251 -3.939 1.00 0.00 C ATOM 82 NH1 ARG X 7 -7.141 3.658 -3.420 1.00 0.00 N ATOM 83 NH2 ARG X 7 -5.168 3.536 -4.598 1.00 0.00 N ATOM 0 H ARG X 7 -2.496 6.608 -1.108 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.617 6.330 0.798 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.873 7.754 -1.122 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -4.375 6.483 -2.221 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -6.538 5.265 -1.178 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -7.023 6.927 -0.905 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -7.794 6.156 -3.116 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -6.639 7.463 -3.289 1.00 0.00 H new ATOM 0 HE ARG X 7 -5.141 6.006 -4.328 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -7.839 4.211 -2.922 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -7.265 2.650 -3.520 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -4.352 3.994 -5.004 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -5.290 2.528 -4.699 1.00 0.00 H new ATOM 97 N PHE X 8 -3.777 3.763 -1.089 1.00 0.00 N ATOM 98 CA PHE X 8 -3.941 2.318 -1.268 1.00 0.00 C ATOM 99 C PHE X 8 -3.687 1.562 0.033 1.00 0.00 C ATOM 100 O PHE X 8 -4.345 0.561 0.310 1.00 0.00 O ATOM 101 CB PHE X 8 -3.005 1.790 -2.356 1.00 0.00 C ATOM 102 CG PHE X 8 -3.229 0.343 -2.694 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.466 -0.093 -3.142 1.00 0.00 C ATOM 104 CD2 PHE X 8 -2.204 -0.581 -2.566 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.675 -1.422 -3.455 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.408 -1.911 -2.878 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.644 -2.332 -3.323 1.00 0.00 C ATOM 0 H PHE X 8 -3.065 4.179 -1.689 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.974 2.149 -1.573 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -3.135 2.389 -3.257 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.973 1.923 -2.031 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -5.275 0.614 -3.248 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -1.234 -0.257 -2.218 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.644 -1.749 -3.803 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.601 -2.621 -2.774 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.805 -3.371 -3.568 1.00 0.00 H new ATOM 117 N ASN X 9 -2.737 2.044 0.826 1.00 0.00 N ATOM 118 CA ASN X 9 -2.415 1.404 2.100 1.00 0.00 C ATOM 119 C ASN X 9 -3.640 1.392 3.007 1.00 0.00 C ATOM 120 O ASN X 9 -3.883 0.427 3.728 1.00 0.00 O ATOM 121 CB ASN X 9 -1.243 2.108 2.789 1.00 0.00 C ATOM 122 CG ASN X 9 0.084 1.807 2.115 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.512 0.655 2.047 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.740 2.838 1.611 1.00 0.00 N ATOM 0 H ASN X 9 -2.178 2.870 0.613 1.00 0.00 H new ATOM 0 HA ASN X 9 -2.116 0.375 1.899 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.415 3.184 2.785 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.197 1.797 3.833 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.636 2.694 1.145 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.351 3.778 1.688 1.00 0.00 H new ATOM 131 N TYR X 10 -4.425 2.459 2.939 1.00 0.00 N ATOM 132 CA TYR X 10 -5.648 2.567 3.722 1.00 0.00 C ATOM 133 C TYR X 10 -6.780 1.839 2.999 1.00 0.00 C ATOM 134 O TYR X 10 -7.641 1.218 3.621 1.00 0.00 O ATOM 135 CB TYR X 10 -6.015 4.039 3.929 1.00 0.00 C ATOM 136 CG TYR X 10 -7.228 4.248 4.805 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.301 3.680 6.070 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.302 5.008 4.363 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.410 3.866 6.872 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.415 5.200 5.160 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.464 4.627 6.413 1.00 0.00 C ATOM 142 OH TYR X 10 -10.571 4.813 7.209 1.00 0.00 O ATOM 0 H TYR X 10 -4.235 3.266 2.346 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.491 2.109 4.699 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.165 4.557 4.373 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.197 4.499 2.957 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.477 3.083 6.433 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.268 5.456 3.381 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.451 3.418 7.854 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.242 5.796 4.803 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.222 5.374 6.738 1.00 0.00 H new ATOM 152 N ASP X 11 -6.747 1.937 1.676 1.00 0.00 N ATOM 153 CA ASP X 11 -7.733 1.315 0.790 1.00 0.00 C ATOM 154 C ASP X 11 -7.758 -0.199 0.985 1.00 0.00 C ATOM 155 O ASP X 11 -8.817 -0.802 1.159 1.00 0.00 O ATOM 156 CB ASP X 11 -7.364 1.664 -0.661 1.00 0.00 C ATOM 157 CG ASP X 11 -8.283 1.073 -1.720 1.00 0.00 C ATOM 158 OD1 ASP X 11 -9.345 0.526 -1.378 1.00 0.00 O ATOM 159 OD2 ASP X 11 -7.930 1.173 -2.919 1.00 0.00 O ATOM 0 H ASP X 11 -6.025 2.458 1.177 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.728 1.692 1.024 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -7.362 2.749 -0.768 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -6.347 1.323 -0.853 1.00 0.00 H new ATOM 164 N HIS X 12 -6.582 -0.812 0.962 1.00 0.00 N ATOM 165 CA HIS X 12 -6.471 -2.255 1.135 1.00 0.00 C ATOM 166 C HIS X 12 -5.269 -2.616 2.001 1.00 0.00 C ATOM 167 O HIS X 12 -4.255 -3.115 1.504 1.00 0.00 O ATOM 168 CB HIS X 12 -6.375 -2.955 -0.226 1.00 0.00 C ATOM 169 CG HIS X 12 -7.654 -2.911 -1.000 1.00 0.00 C ATOM 170 ND1 HIS X 12 -8.768 -3.634 -0.650 1.00 0.00 N ATOM 171 CD2 HIS X 12 -8.010 -2.175 -2.074 1.00 0.00 C ATOM 172 CE1 HIS X 12 -9.755 -3.342 -1.470 1.00 0.00 C ATOM 173 NE2 HIS X 12 -9.327 -2.452 -2.350 1.00 0.00 N ATOM 0 H HIS X 12 -5.692 -0.333 0.825 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.371 -2.600 1.644 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.585 -2.487 -0.814 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -6.085 -3.995 -0.074 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -8.822 -4.295 0.125 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.374 -1.492 -2.618 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -10.750 -3.760 -1.431 1.00 0.00 H new ATOM 182 N PRO X 13 -5.375 -2.382 3.323 1.00 0.00 N ATOM 183 CA PRO X 13 -4.304 -2.692 4.280 1.00 0.00 C ATOM 184 C PRO X 13 -4.069 -4.193 4.393 1.00 0.00 C ATOM 185 O PRO X 13 -3.115 -4.643 5.015 1.00 0.00 O ATOM 186 CB PRO X 13 -4.825 -2.129 5.606 1.00 0.00 C ATOM 187 CG PRO X 13 -6.306 -2.084 5.448 1.00 0.00 C ATOM 188 CD PRO X 13 -6.557 -1.807 3.992 1.00 0.00 C ATOM 0 HA PRO X 13 -3.347 -2.266 3.978 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -4.536 -2.762 6.445 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -4.418 -1.137 5.801 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -6.760 -3.028 5.750 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -6.742 -1.306 6.074 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.480 -2.274 3.648 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.649 -0.739 3.797 1.00 0.00 H new ATOM 196 N GLU X 14 -4.955 -4.954 3.779 1.00 0.00 N ATOM 197 CA GLU X 14 -4.877 -6.402 3.780 1.00 0.00 C ATOM 198 C GLU X 14 -3.634 -6.883 3.030 1.00 0.00 C ATOM 199 O GLU X 14 -2.974 -7.836 3.442 1.00 0.00 O ATOM 200 CB GLU X 14 -6.147 -6.969 3.138 1.00 0.00 C ATOM 201 CG GLU X 14 -6.431 -6.386 1.762 1.00 0.00 C ATOM 202 CD GLU X 14 -7.870 -6.555 1.328 1.00 0.00 C ATOM 203 OE1 GLU X 14 -8.329 -7.703 1.214 1.00 0.00 O ATOM 204 OE2 GLU X 14 -8.536 -5.523 1.089 1.00 0.00 O ATOM 0 H GLU X 14 -5.753 -4.583 3.263 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.798 -6.756 4.808 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -6.053 -8.052 3.055 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.997 -6.772 3.792 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -6.182 -5.325 1.766 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -5.779 -6.864 1.031 1.00 0.00 H new ATOM 211 N ILE X 15 -3.328 -6.222 1.920 1.00 0.00 N ATOM 212 CA ILE X 15 -2.184 -6.590 1.100 1.00 0.00 C ATOM 213 C ILE X 15 -0.870 -6.061 1.673 1.00 0.00 C ATOM 214 O ILE X 15 0.048 -6.829 1.964 1.00 0.00 O ATOM 215 CB ILE X 15 -2.347 -6.066 -0.344 1.00 0.00 C ATOM 216 CG1 ILE X 15 -3.678 -6.545 -0.935 1.00 0.00 C ATOM 217 CG2 ILE X 15 -1.180 -6.522 -1.213 1.00 0.00 C ATOM 218 CD1 ILE X 15 -3.974 -5.981 -2.308 1.00 0.00 C ATOM 0 H ILE X 15 -3.859 -5.426 1.568 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.147 -7.679 1.096 1.00 0.00 H new ATOM 0 HB ILE X 15 -2.350 -4.976 -0.320 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -3.668 -7.633 -0.994 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -4.486 -6.270 -0.257 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -1.312 -6.144 -2.227 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -0.247 -6.138 -0.800 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.146 -7.611 -1.234 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -4.931 -6.365 -2.660 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.017 -4.893 -2.253 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -3.187 -6.278 -3.001 1.00 0.00 H new