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 Set 1.1: A 10 ASN : amide:sc= 0.204 X(o=0.42,f=-0.029) USER MOD Set 1.2: A 17 THR OG1 : rot -119:sc= 0.213 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 6.648 7.689 -0.049 1.00 0.00 N ATOM 84 CA GLY A 6 7.919 7.746 0.672 1.00 0.00 C ATOM 85 C GLY A 6 8.496 6.350 0.917 1.00 0.00 C ATOM 86 O GLY A 6 9.546 6.211 1.545 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.634 8.340 0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.773 8.252 1.626 1.00 0.00 H new ATOM 90 N TYR A 7 7.810 5.325 0.414 1.00 0.00 N ATOM 91 CA TYR A 7 8.270 3.944 0.578 1.00 0.00 C ATOM 92 C TYR A 7 8.504 3.293 -0.780 1.00 0.00 C ATOM 93 O TYR A 7 7.763 3.540 -1.733 1.00 0.00 O ATOM 94 CB TYR A 7 7.231 3.132 1.356 1.00 0.00 C ATOM 95 CG TYR A 7 7.248 3.540 2.812 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.711 4.769 3.202 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.805 2.686 3.768 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.737 5.148 4.551 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.830 3.059 5.115 1.00 0.00 C ATOM 100 CZ TYR A 7 7.298 4.293 5.508 1.00 0.00 C ATOM 101 OH TYR A 7 7.324 4.665 6.836 1.00 0.00 O ATOM 0 H TYR A 7 6.939 5.422 -0.108 1.00 0.00 H new ATOM 0 HA TYR A 7 9.209 3.960 1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.239 3.295 0.935 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.445 2.067 1.265 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.276 5.427 2.464 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.217 1.735 3.465 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.324 6.099 4.853 1.00 0.00 H new ATOM 0 HE2 TYR A 7 8.259 2.396 5.852 1.00 0.00 H new ATOM 0 HH TYR A 7 7.747 3.957 7.366 1.00 0.00 H new ATOM 111 N ALA A 8 9.533 2.454 -0.856 1.00 0.00 N ATOM 112 CA ALA A 8 9.857 1.758 -2.097 1.00 0.00 C ATOM 113 C ALA A 8 9.580 0.268 -1.944 1.00 0.00 C ATOM 114 O ALA A 8 10.011 -0.356 -0.975 1.00 0.00 O ATOM 115 CB ALA A 8 11.331 1.974 -2.448 1.00 0.00 C ATOM 0 H ALA A 8 10.155 2.240 -0.076 1.00 0.00 H new ATOM 0 HA ALA A 8 9.236 2.158 -2.898 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.565 1.451 -3.376 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.523 3.040 -2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.957 1.585 -1.645 1.00 0.00 H new ATOM 121 N TYR A 9 8.853 -0.296 -2.900 1.00 0.00 N ATOM 122 CA TYR A 9 8.523 -1.715 -2.850 1.00 0.00 C ATOM 123 C TYR A 9 9.781 -2.568 -2.943 1.00 0.00 C ATOM 124 O TYR A 9 10.613 -2.366 -3.827 1.00 0.00 O ATOM 125 CB TYR A 9 7.584 -2.081 -3.999 1.00 0.00 C ATOM 126 CG TYR A 9 7.285 -3.561 -3.948 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.366 -4.055 -3.014 1.00 0.00 C ATOM 128 CD2 TYR A 9 7.924 -4.439 -4.834 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.084 -5.426 -2.967 1.00 0.00 C ATOM 130 CE2 TYR A 9 7.642 -5.809 -4.785 1.00 0.00 C ATOM 131 CZ TYR A 9 6.722 -6.302 -3.852 1.00 0.00 C ATOM 132 OH TYR A 9 6.443 -7.653 -3.806 1.00 0.00 O ATOM 0 H TYR A 9 8.484 0.200 -3.711 1.00 0.00 H new ATOM 0 HA TYR A 9 8.030 -1.910 -1.897 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.659 -1.509 -3.924 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.042 -1.824 -4.954 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.875 -3.379 -2.330 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.633 -4.059 -5.554 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.374 -5.807 -2.248 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.134 -6.486 -5.467 1.00 0.00 H new ATOM 0 HH TYR A 9 6.970 -8.119 -4.488 1.00 0.00 H new ATOM 142 N ASN A 10 9.901 -3.529 -2.032 1.00 0.00 N ATOM 143 CA ASN A 10 11.049 -4.424 -2.023 1.00 0.00 C ATOM 144 C ASN A 10 10.611 -5.846 -2.387 1.00 0.00 C ATOM 145 O ASN A 10 9.879 -6.474 -1.622 1.00 0.00 O ATOM 146 CB ASN A 10 11.692 -4.447 -0.641 1.00 0.00 C ATOM 147 CG ASN A 10 12.967 -3.622 -0.660 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.919 -2.396 -0.761 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.115 -4.232 -0.581 1.00 0.00 N ATOM 0 H ASN A 10 9.219 -3.706 -1.294 1.00 0.00 H new ATOM 0 HA ASN A 10 11.770 -4.061 -2.755 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.000 -4.048 0.100 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.915 -5.473 -0.349 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.981 -3.694 -0.603 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.148 -5.248 -0.497 1.00 0.00 H new ATOM 156 N PRO A 11 11.020 -6.378 -3.519 1.00 0.00 N ATOM 157 CA PRO A 11 10.616 -7.753 -3.916 1.00 0.00 C ATOM 158 C PRO A 11 11.342 -8.808 -3.091 1.00 0.00 C ATOM 159 O PRO A 11 10.798 -9.875 -2.808 1.00 0.00 O ATOM 160 CB PRO A 11 10.977 -7.831 -5.401 1.00 0.00 C ATOM 161 CG PRO A 11 12.054 -6.819 -5.615 1.00 0.00 C ATOM 162 CD PRO A 11 11.908 -5.759 -4.521 1.00 0.00 C ATOM 0 HA PRO A 11 9.558 -7.948 -3.742 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.322 -8.830 -5.667 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.110 -7.616 -6.025 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.037 -7.288 -5.567 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.965 -6.366 -6.603 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.874 -5.500 -4.088 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.479 -4.838 -4.916 1.00 0.00 H new ATOM 170 N VAL A 12 12.570 -8.492 -2.694 1.00 0.00 N ATOM 171 CA VAL A 12 13.360 -9.408 -1.884 1.00 0.00 C ATOM 172 C VAL A 12 12.702 -9.615 -0.521 1.00 0.00 C ATOM 173 O VAL A 12 12.585 -10.744 -0.042 1.00 0.00 O ATOM 174 CB VAL A 12 14.772 -8.855 -1.693 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.521 -9.708 -0.667 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.519 -8.892 -3.028 1.00 0.00 C ATOM 0 H VAL A 12 13.037 -7.613 -2.919 1.00 0.00 H new ATOM 0 HA VAL A 12 13.416 -10.366 -2.400 1.00 0.00 H new ATOM 0 HB VAL A 12 14.713 -7.827 -1.337 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.528 -9.313 -0.531 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.990 -9.683 0.284 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.580 -10.737 -1.022 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.526 -8.498 -2.892 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.577 -9.921 -3.384 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.987 -8.284 -3.760 1.00 0.00 H new ATOM 186 N LEU A 13 12.280 -8.515 0.099 1.00 0.00 N ATOM 187 CA LEU A 13 11.638 -8.588 1.408 1.00 0.00 C ATOM 188 C LEU A 13 10.160 -8.938 1.256 1.00 0.00 C ATOM 189 O LEU A 13 9.555 -9.524 2.155 1.00 0.00 O ATOM 190 CB LEU A 13 11.769 -7.245 2.137 1.00 0.00 C ATOM 191 CG LEU A 13 13.247 -6.866 2.281 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.357 -5.512 2.983 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.979 -7.927 3.106 1.00 0.00 C ATOM 0 H LEU A 13 12.370 -7.572 -0.280 1.00 0.00 H new ATOM 0 HA LEU A 13 12.133 -9.366 1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.239 -6.469 1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.305 -7.310 3.121 1.00 0.00 H new ATOM 0 HG LEU A 13 13.700 -6.806 1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.407 -5.240 3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.842 -4.753 2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.900 -5.576 3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 13 15.029 -7.651 3.204 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.527 -7.994 4.096 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.903 -8.893 2.606 1.00 0.00 H new ATOM 205 N GLY A 14 9.585 -8.577 0.112 1.00 0.00 N ATOM 206 CA GLY A 14 8.177 -8.858 -0.151 1.00 0.00 C ATOM 207 C GLY A 14 7.270 -7.803 0.481 1.00 0.00 C ATOM 208 O GLY A 14 6.046 -7.913 0.422 1.00 0.00 O ATOM 0 H GLY A 14 10.069 -8.092 -0.644 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.006 -8.890 -1.227 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.921 -9.842 0.242 1.00 0.00 H new ATOM 212 N ILE A 15 7.878 -6.784 1.085 1.00 0.00 N ATOM 213 CA ILE A 15 7.111 -5.716 1.726 1.00 0.00 C ATOM 214 C ILE A 15 7.655 -4.345 1.336 1.00 0.00 C ATOM 215 O ILE A 15 8.687 -4.240 0.673 1.00 0.00 O ATOM 216 CB ILE A 15 7.139 -5.879 3.252 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.576 -6.117 3.740 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.275 -7.080 3.645 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.423 -4.851 3.553 1.00 0.00 C ATOM 0 H ILE A 15 8.890 -6.675 1.144 1.00 0.00 H new ATOM 0 HA ILE A 15 6.079 -5.788 1.381 1.00 0.00 H new ATOM 0 HB ILE A 15 6.753 -4.968 3.711 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.567 -6.403 4.792 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.022 -6.945 3.188 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.291 -7.201 4.728 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.250 -6.915 3.313 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.668 -7.981 3.174 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.438 -5.037 3.904 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.448 -4.582 2.497 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.986 -4.033 4.125 1.00 0.00 H new ATOM 231 N CYS A 16 6.948 -3.294 1.744 1.00 0.00 N ATOM 232 CA CYS A 16 7.367 -1.932 1.427 1.00 0.00 C ATOM 233 C CYS A 16 8.318 -1.412 2.504 1.00 0.00 C ATOM 234 O CYS A 16 8.073 -1.602 3.696 1.00 0.00 O ATOM 235 CB CYS A 16 6.142 -1.013 1.349 1.00 0.00 C ATOM 236 SG CYS A 16 4.991 -1.630 0.094 1.00 0.00 S ATOM 0 H CYS A 16 6.089 -3.358 2.290 1.00 0.00 H new ATOM 0 HA CYS A 16 7.879 -1.939 0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.647 -0.969 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.453 0.002 1.103 1.00 0.00 H new ATOM 0 HG CYS A 16 3.954 -0.848 0.034 1.00 0.00 H new ATOM 241 N THR A 17 9.398 -0.754 2.080 1.00 0.00 N ATOM 242 CA THR A 17 10.373 -0.211 3.025 1.00 0.00 C ATOM 243 C THR A 17 10.604 1.271 2.765 1.00 0.00 C ATOM 244 O THR A 17 10.454 1.747 1.641 1.00 0.00 O ATOM 245 CB THR A 17 11.697 -0.968 2.907 1.00 0.00 C ATOM 246 OG1 THR A 17 12.209 -0.818 1.591 1.00 0.00 O ATOM 247 CG2 THR A 17 11.470 -2.449 3.206 1.00 0.00 C ATOM 0 H THR A 17 9.618 -0.586 1.098 1.00 0.00 H new ATOM 0 HA THR A 17 9.978 -0.332 4.034 1.00 0.00 H new ATOM 0 HB THR A 17 12.413 -0.564 3.623 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.289 -1.699 1.169 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.415 -2.986 3.121 1.00 0.00 H new ATOM 0 HG22 THR A 17 11.079 -2.560 4.217 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.754 -2.859 2.493 1.00 0.00 H new ATOM 255 N ILE A 18 10.953 1.995 3.821 1.00 0.00 N ATOM 256 CA ILE A 18 11.184 3.429 3.711 1.00 0.00 C ATOM 257 C ILE A 18 12.496 3.706 2.985 1.00 0.00 C ATOM 258 O ILE A 18 13.420 2.895 3.027 1.00 0.00 O ATOM 259 CB ILE A 18 11.218 4.053 5.110 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.814 5.530 5.036 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.632 3.941 5.685 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.723 6.104 6.450 1.00 0.00 C ATOM 0 H ILE A 18 11.082 1.615 4.759 1.00 0.00 H new ATOM 0 HA ILE A 18 10.371 3.873 3.136 1.00 0.00 H new ATOM 0 HB ILE A 18 10.517 3.522 5.754 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.544 6.089 4.451 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.855 5.631 4.528 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.656 4.385 6.680 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.917 2.891 5.749 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.332 4.467 5.036 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.436 7.154 6.399 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.976 5.551 7.020 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.692 6.017 6.941 1.00 0.00 H new