USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 7 TYR OH : rot 180:sc= -0.0679 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= -1.03 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 7.696 7.506 -0.498 1.00 0.00 N ATOM 84 CA GLY A 6 8.893 7.478 0.331 1.00 0.00 C ATOM 85 C GLY A 6 9.304 6.035 0.611 1.00 0.00 C ATOM 86 O GLY A 6 10.377 5.777 1.156 1.00 0.00 O ATOM 0 HA2 GLY A 6 9.705 8.005 -0.171 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.707 8.000 1.270 1.00 0.00 H new ATOM 90 N TYR A 7 8.442 5.098 0.218 1.00 0.00 N ATOM 91 CA TYR A 7 8.716 3.678 0.408 1.00 0.00 C ATOM 92 C TYR A 7 9.021 3.031 -0.939 1.00 0.00 C ATOM 93 O TYR A 7 8.466 3.431 -1.962 1.00 0.00 O ATOM 94 CB TYR A 7 7.511 2.987 1.046 1.00 0.00 C ATOM 95 CG TYR A 7 7.417 3.366 2.506 1.00 0.00 C ATOM 96 CD1 TYR A 7 7.067 4.673 2.870 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.673 2.410 3.495 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.978 5.022 4.223 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.585 2.760 4.848 1.00 0.00 C ATOM 100 CZ TYR A 7 7.238 4.066 5.212 1.00 0.00 C ATOM 101 OH TYR A 7 7.151 4.411 6.545 1.00 0.00 O ATOM 0 H TYR A 7 7.549 5.298 -0.233 1.00 0.00 H new ATOM 0 HA TYR A 7 9.576 3.570 1.069 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.597 3.276 0.526 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.606 1.906 0.947 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.866 5.411 2.107 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.939 1.401 3.215 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.709 6.029 4.504 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.785 2.022 5.611 1.00 0.00 H new ATOM 0 HH TYR A 7 7.361 3.631 7.099 1.00 0.00 H new ATOM 111 N ALA A 8 9.910 2.044 -0.933 1.00 0.00 N ATOM 112 CA ALA A 8 10.288 1.359 -2.166 1.00 0.00 C ATOM 113 C ALA A 8 10.058 -0.143 -2.053 1.00 0.00 C ATOM 114 O ALA A 8 10.400 -0.762 -1.045 1.00 0.00 O ATOM 115 CB ALA A 8 11.764 1.627 -2.473 1.00 0.00 C ATOM 0 H ALA A 8 10.380 1.701 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 8 9.665 1.743 -2.974 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.043 1.114 -3.394 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.922 2.699 -2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.379 1.259 -1.652 1.00 0.00 H new ATOM 121 N TYR A 9 9.477 -0.718 -3.099 1.00 0.00 N ATOM 122 CA TYR A 9 9.200 -2.150 -3.121 1.00 0.00 C ATOM 123 C TYR A 9 10.484 -2.957 -2.992 1.00 0.00 C ATOM 124 O TYR A 9 11.459 -2.712 -3.702 1.00 0.00 O ATOM 125 CB TYR A 9 8.504 -2.534 -4.426 1.00 0.00 C ATOM 126 CG TYR A 9 8.249 -4.022 -4.433 1.00 0.00 C ATOM 127 CD1 TYR A 9 7.164 -4.546 -3.717 1.00 0.00 C ATOM 128 CD2 TYR A 9 9.091 -4.881 -5.154 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.921 -5.923 -3.721 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.845 -6.260 -5.157 1.00 0.00 C ATOM 131 CZ TYR A 9 7.761 -6.780 -4.441 1.00 0.00 C ATOM 132 OH TYR A 9 7.522 -8.139 -4.446 1.00 0.00 O ATOM 0 H TYR A 9 9.189 -0.218 -3.940 1.00 0.00 H new ATOM 0 HA TYR A 9 8.551 -2.375 -2.274 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.564 -1.991 -4.524 1.00 0.00 H new ATOM 0 HB3 TYR A 9 9.123 -2.255 -5.278 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.515 -3.885 -3.162 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.928 -4.480 -5.706 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.085 -6.325 -3.168 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.492 -6.922 -5.712 1.00 0.00 H new ATOM 0 HH TYR A 9 8.198 -8.588 -4.995 1.00 0.00 H new ATOM 142 N ASN A 10 10.462 -3.934 -2.090 1.00 0.00 N ATOM 143 CA ASN A 10 11.614 -4.797 -1.878 1.00 0.00 C ATOM 144 C ASN A 10 11.273 -6.230 -2.301 1.00 0.00 C ATOM 145 O ASN A 10 10.415 -6.860 -1.682 1.00 0.00 O ATOM 146 CB ASN A 10 12.011 -4.800 -0.404 1.00 0.00 C ATOM 147 CG ASN A 10 13.364 -4.128 -0.240 1.00 0.00 C ATOM 148 OD1 ASN A 10 13.500 -2.928 -0.479 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.384 -4.841 0.145 1.00 0.00 N ATOM 0 H ASN A 10 9.660 -4.146 -1.497 1.00 0.00 H new ATOM 0 HA ASN A 10 12.443 -4.419 -2.476 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.259 -4.276 0.187 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.054 -5.823 -0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.300 -4.405 0.250 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.266 -5.835 0.342 1.00 0.00 H new ATOM 156 N PRO A 11 11.894 -6.769 -3.329 1.00 0.00 N ATOM 157 CA PRO A 11 11.587 -8.151 -3.781 1.00 0.00 C ATOM 158 C PRO A 11 12.123 -9.192 -2.804 1.00 0.00 C ATOM 159 O PRO A 11 11.544 -10.266 -2.643 1.00 0.00 O ATOM 160 CB PRO A 11 12.248 -8.253 -5.157 1.00 0.00 C ATOM 161 CG PRO A 11 13.325 -7.219 -5.172 1.00 0.00 C ATOM 162 CD PRO A 11 12.948 -6.146 -4.152 1.00 0.00 C ATOM 0 HA PRO A 11 10.516 -8.346 -3.830 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.660 -9.249 -5.319 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.524 -8.074 -5.952 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.288 -7.665 -4.921 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.425 -6.784 -6.166 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.806 -5.857 -3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.586 -5.242 -4.643 1.00 0.00 H new ATOM 170 N VAL A 12 13.223 -8.854 -2.139 1.00 0.00 N ATOM 171 CA VAL A 12 13.818 -9.755 -1.163 1.00 0.00 C ATOM 172 C VAL A 12 12.862 -9.972 0.005 1.00 0.00 C ATOM 173 O VAL A 12 12.653 -11.100 0.451 1.00 0.00 O ATOM 174 CB VAL A 12 15.135 -9.171 -0.646 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.635 -10.006 0.533 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.176 -9.198 -1.768 1.00 0.00 C ATOM 0 H VAL A 12 13.716 -7.969 -2.258 1.00 0.00 H new ATOM 0 HA VAL A 12 14.014 -10.712 -1.646 1.00 0.00 H new ATOM 0 HB VAL A 12 14.976 -8.143 -0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.573 -9.590 0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.893 -9.990 1.331 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.796 -11.034 0.208 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.115 -8.783 -1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.336 -10.227 -2.092 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.819 -8.604 -2.610 1.00 0.00 H new ATOM 186 N LEU A 13 12.283 -8.877 0.497 1.00 0.00 N ATOM 187 CA LEU A 13 11.348 -8.952 1.615 1.00 0.00 C ATOM 188 C LEU A 13 9.942 -9.267 1.113 1.00 0.00 C ATOM 189 O LEU A 13 9.114 -9.802 1.851 1.00 0.00 O ATOM 190 CB LEU A 13 11.330 -7.619 2.371 1.00 0.00 C ATOM 191 CG LEU A 13 12.738 -7.277 2.867 1.00 0.00 C ATOM 192 CD1 LEU A 13 12.708 -5.929 3.590 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.228 -8.358 3.833 1.00 0.00 C ATOM 0 H LEU A 13 12.444 -7.935 0.141 1.00 0.00 H new ATOM 0 HA LEU A 13 11.674 -9.748 2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.963 -6.827 1.718 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.643 -7.680 3.215 1.00 0.00 H new ATOM 0 HG LEU A 13 13.415 -7.224 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.709 -5.684 3.944 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.366 -5.155 2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.027 -5.987 4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.230 -8.108 4.181 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.552 -8.418 4.686 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.252 -9.320 3.321 1.00 0.00 H new ATOM 205 N GLY A 14 9.681 -8.929 -0.146 1.00 0.00 N ATOM 206 CA GLY A 14 8.373 -9.176 -0.742 1.00 0.00 C ATOM 207 C GLY A 14 7.386 -8.073 -0.369 1.00 0.00 C ATOM 208 O GLY A 14 6.221 -8.109 -0.766 1.00 0.00 O ATOM 0 H GLY A 14 10.354 -8.485 -0.771 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.468 -9.233 -1.826 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.992 -10.140 -0.405 1.00 0.00 H new ATOM 212 N ILE A 15 7.861 -7.092 0.394 1.00 0.00 N ATOM 213 CA ILE A 15 7.016 -5.979 0.816 1.00 0.00 C ATOM 214 C ILE A 15 7.759 -4.655 0.665 1.00 0.00 C ATOM 215 O ILE A 15 8.956 -4.636 0.384 1.00 0.00 O ATOM 216 CB ILE A 15 6.569 -6.167 2.271 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.777 -6.491 3.166 1.00 0.00 C ATOM 218 CG2 ILE A 15 5.571 -7.325 2.343 1.00 0.00 C ATOM 219 CD1 ILE A 15 8.681 -5.261 3.322 1.00 0.00 C ATOM 0 H ILE A 15 8.822 -7.045 0.731 1.00 0.00 H new ATOM 0 HA ILE A 15 6.133 -5.959 0.177 1.00 0.00 H new ATOM 0 HB ILE A 15 6.105 -5.245 2.620 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.432 -6.822 4.146 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.346 -7.314 2.734 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.249 -7.464 3.375 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.706 -7.099 1.720 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.047 -8.238 1.985 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.530 -5.511 3.959 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.042 -4.948 2.342 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.114 -4.448 3.776 1.00 0.00 H new ATOM 231 N CYS A 16 7.043 -3.549 0.846 1.00 0.00 N ATOM 232 CA CYS A 16 7.658 -2.231 0.726 1.00 0.00 C ATOM 233 C CYS A 16 8.247 -1.786 2.058 1.00 0.00 C ATOM 234 O CYS A 16 7.664 -2.018 3.117 1.00 0.00 O ATOM 235 CB CYS A 16 6.628 -1.201 0.254 1.00 0.00 C ATOM 236 SG CYS A 16 6.179 -1.529 -1.469 1.00 0.00 S ATOM 0 H CYS A 16 6.049 -3.538 1.073 1.00 0.00 H new ATOM 0 HA CYS A 16 8.460 -2.301 -0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.741 -1.245 0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.037 -0.195 0.348 1.00 0.00 H new ATOM 0 HG CYS A 16 5.303 -0.653 -1.863 1.00 0.00 H new ATOM 241 N THR A 17 9.408 -1.140 1.990 1.00 0.00 N ATOM 242 CA THR A 17 10.080 -0.655 3.189 1.00 0.00 C ATOM 243 C THR A 17 10.446 0.816 3.025 1.00 0.00 C ATOM 244 O THR A 17 10.560 1.316 1.905 1.00 0.00 O ATOM 245 CB THR A 17 11.348 -1.472 3.446 1.00 0.00 C ATOM 246 OG1 THR A 17 12.241 -1.315 2.352 1.00 0.00 O ATOM 247 CG2 THR A 17 10.984 -2.949 3.603 1.00 0.00 C ATOM 0 H THR A 17 9.901 -0.941 1.119 1.00 0.00 H new ATOM 0 HA THR A 17 9.404 -0.764 4.037 1.00 0.00 H new ATOM 0 HB THR A 17 11.827 -1.120 4.360 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.054 -1.836 2.516 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.888 -3.529 3.786 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.300 -3.068 4.444 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.503 -3.304 2.691 1.00 0.00 H new ATOM 255 N ILE A 18 10.620 1.507 4.145 1.00 0.00 N ATOM 256 CA ILE A 18 10.964 2.922 4.106 1.00 0.00 C ATOM 257 C ILE A 18 12.381 3.107 3.582 1.00 0.00 C ATOM 258 O ILE A 18 13.231 2.231 3.746 1.00 0.00 O ATOM 259 CB ILE A 18 10.854 3.527 5.509 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.704 5.050 5.414 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.120 3.197 6.302 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.368 5.614 6.795 1.00 0.00 C ATOM 0 H ILE A 18 10.530 1.115 5.082 1.00 0.00 H new ATOM 0 HA ILE A 18 10.268 3.430 3.438 1.00 0.00 H new ATOM 0 HB ILE A 18 9.980 3.110 6.010 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.627 5.495 5.042 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.918 5.306 4.703 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.046 3.626 7.301 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.230 2.115 6.379 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.988 3.614 5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.261 6.697 6.730 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.434 5.178 7.149 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.169 5.370 7.492 1.00 0.00 H new