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= 0.441 K(o=0.87,f=-1.3) USER MOD Set 1.2: A 17 THR OG1 : rot -106:sc= 0.434 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.289 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 6.750 7.871 -1.262 1.00 0.00 N ATOM 84 CA GLY A 6 8.138 8.055 -0.851 1.00 0.00 C ATOM 85 C GLY A 6 8.799 6.700 -0.597 1.00 0.00 C ATOM 86 O GLY A 6 10.005 6.619 -0.364 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.685 8.595 -1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.179 8.663 0.053 1.00 0.00 H new ATOM 90 N TYR A 7 7.993 5.642 -0.653 1.00 0.00 N ATOM 91 CA TYR A 7 8.488 4.283 -0.438 1.00 0.00 C ATOM 92 C TYR A 7 8.386 3.474 -1.727 1.00 0.00 C ATOM 93 O TYR A 7 7.436 3.632 -2.494 1.00 0.00 O ATOM 94 CB TYR A 7 7.676 3.594 0.666 1.00 0.00 C ATOM 95 CG TYR A 7 8.079 4.142 2.016 1.00 0.00 C ATOM 96 CD1 TYR A 7 7.750 5.456 2.365 1.00 0.00 C ATOM 97 CD2 TYR A 7 8.776 3.331 2.919 1.00 0.00 C ATOM 98 CE1 TYR A 7 8.124 5.962 3.616 1.00 0.00 C ATOM 99 CE2 TYR A 7 9.149 3.836 4.169 1.00 0.00 C ATOM 100 CZ TYR A 7 8.825 5.152 4.518 1.00 0.00 C ATOM 101 OH TYR A 7 9.194 5.650 5.751 1.00 0.00 O ATOM 0 H TYR A 7 6.993 5.699 -0.846 1.00 0.00 H new ATOM 0 HA TYR A 7 9.533 4.339 -0.133 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.611 3.755 0.501 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.844 2.517 0.635 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.208 6.080 1.670 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.026 2.315 2.651 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.872 6.977 3.885 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.687 3.210 4.865 1.00 0.00 H new ATOM 0 HH TYR A 7 9.672 4.958 6.254 1.00 0.00 H new ATOM 111 N ALA A 8 9.369 2.607 -1.956 1.00 0.00 N ATOM 112 CA ALA A 8 9.384 1.773 -3.154 1.00 0.00 C ATOM 113 C ALA A 8 9.203 0.306 -2.783 1.00 0.00 C ATOM 114 O ALA A 8 9.840 -0.193 -1.857 1.00 0.00 O ATOM 115 CB ALA A 8 10.709 1.953 -3.897 1.00 0.00 C ATOM 0 H ALA A 8 10.162 2.464 -1.331 1.00 0.00 H new ATOM 0 HA ALA A 8 8.561 2.079 -3.800 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.713 1.328 -4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.826 2.998 -4.185 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.534 1.662 -3.246 1.00 0.00 H new ATOM 121 N TYR A 9 8.327 -0.378 -3.511 1.00 0.00 N ATOM 122 CA TYR A 9 8.068 -1.787 -3.245 1.00 0.00 C ATOM 123 C TYR A 9 9.316 -2.626 -3.480 1.00 0.00 C ATOM 124 O TYR A 9 9.963 -2.513 -4.523 1.00 0.00 O ATOM 125 CB TYR A 9 6.943 -2.296 -4.145 1.00 0.00 C ATOM 126 CG TYR A 9 6.718 -3.768 -3.881 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.071 -4.175 -2.708 1.00 0.00 C ATOM 128 CD2 TYR A 9 7.153 -4.725 -4.810 1.00 0.00 C ATOM 129 CE1 TYR A 9 5.856 -5.538 -2.463 1.00 0.00 C ATOM 130 CE2 TYR A 9 6.937 -6.085 -4.563 1.00 0.00 C ATOM 131 CZ TYR A 9 6.288 -6.491 -3.392 1.00 0.00 C ATOM 132 OH TYR A 9 6.075 -7.834 -3.150 1.00 0.00 O ATOM 0 H TYR A 9 7.789 0.016 -4.283 1.00 0.00 H new ATOM 0 HA TYR A 9 7.773 -1.880 -2.200 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.027 -1.736 -3.954 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.200 -2.138 -5.192 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.738 -3.439 -1.992 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.654 -4.412 -5.714 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.357 -5.852 -1.558 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.272 -6.823 -5.277 1.00 0.00 H new ATOM 0 HH TYR A 9 6.434 -8.361 -3.894 1.00 0.00 H new ATOM 142 N ASN A 10 9.638 -3.475 -2.510 1.00 0.00 N ATOM 143 CA ASN A 10 10.800 -4.346 -2.618 1.00 0.00 C ATOM 144 C ASN A 10 10.363 -5.813 -2.693 1.00 0.00 C ATOM 145 O ASN A 10 9.841 -6.345 -1.714 1.00 0.00 O ATOM 146 CB ASN A 10 11.710 -4.168 -1.407 1.00 0.00 C ATOM 147 CG ASN A 10 12.890 -3.289 -1.781 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.738 -2.081 -1.967 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.065 -3.833 -1.918 1.00 0.00 N ATOM 0 H ASN A 10 9.111 -3.578 -1.643 1.00 0.00 H new ATOM 0 HA ASN A 10 11.339 -4.077 -3.526 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.154 -3.717 -0.585 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.063 -5.139 -1.059 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.866 -3.258 -2.181 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.185 -4.834 -1.763 1.00 0.00 H new ATOM 156 N PRO A 11 10.545 -6.485 -3.810 1.00 0.00 N ATOM 157 CA PRO A 11 10.131 -7.908 -3.933 1.00 0.00 C ATOM 158 C PRO A 11 11.075 -8.831 -3.172 1.00 0.00 C ATOM 159 O PRO A 11 10.663 -9.860 -2.639 1.00 0.00 O ATOM 160 CB PRO A 11 10.158 -8.173 -5.440 1.00 0.00 C ATOM 161 CG PRO A 11 11.112 -7.179 -6.014 1.00 0.00 C ATOM 162 CD PRO A 11 11.167 -5.988 -5.054 1.00 0.00 C ATOM 0 HA PRO A 11 9.149 -8.099 -3.501 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.482 -9.192 -5.651 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.165 -8.057 -5.875 1.00 0.00 H new ATOM 0 HG2 PRO A 11 12.101 -7.621 -6.133 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.784 -6.860 -7.003 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.193 -5.664 -4.882 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.625 -5.131 -5.454 1.00 0.00 H new ATOM 170 N VAL A 12 12.345 -8.440 -3.115 1.00 0.00 N ATOM 171 CA VAL A 12 13.345 -9.223 -2.404 1.00 0.00 C ATOM 172 C VAL A 12 13.034 -9.261 -0.911 1.00 0.00 C ATOM 173 O VAL A 12 13.105 -10.315 -0.278 1.00 0.00 O ATOM 174 CB VAL A 12 14.735 -8.622 -2.625 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.742 -9.312 -1.704 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.152 -8.828 -4.082 1.00 0.00 C ATOM 0 H VAL A 12 12.703 -7.590 -3.551 1.00 0.00 H new ATOM 0 HA VAL A 12 13.325 -10.241 -2.793 1.00 0.00 H new ATOM 0 HB VAL A 12 14.710 -7.556 -2.401 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.732 -8.884 -1.862 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.445 -9.166 -0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.768 -10.379 -1.928 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.142 -8.400 -4.241 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.177 -9.894 -4.306 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.435 -8.336 -4.739 1.00 0.00 H new ATOM 186 N LEU A 13 12.696 -8.100 -0.351 1.00 0.00 N ATOM 187 CA LEU A 13 12.383 -8.014 1.071 1.00 0.00 C ATOM 188 C LEU A 13 10.932 -8.424 1.319 1.00 0.00 C ATOM 189 O LEU A 13 10.574 -8.840 2.420 1.00 0.00 O ATOM 190 CB LEU A 13 12.611 -6.587 1.578 1.00 0.00 C ATOM 191 CG LEU A 13 14.052 -6.151 1.288 1.00 0.00 C ATOM 192 CD1 LEU A 13 14.255 -4.715 1.775 1.00 0.00 C ATOM 193 CD2 LEU A 13 15.032 -7.075 2.014 1.00 0.00 C ATOM 0 H LEU A 13 12.633 -7.216 -0.856 1.00 0.00 H new ATOM 0 HA LEU A 13 13.042 -8.693 1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.912 -5.905 1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.416 -6.537 2.649 1.00 0.00 H new ATOM 0 HG LEU A 13 14.234 -6.206 0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 13 15.279 -4.403 1.570 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.563 -4.053 1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 13 14.068 -4.665 2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.054 -6.759 1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.851 -7.026 3.088 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.890 -8.099 1.669 1.00 0.00 H new ATOM 205 N GLY A 14 10.108 -8.320 0.278 1.00 0.00 N ATOM 206 CA GLY A 14 8.700 -8.697 0.380 1.00 0.00 C ATOM 207 C GLY A 14 7.834 -7.580 0.964 1.00 0.00 C ATOM 208 O GLY A 14 6.631 -7.761 1.153 1.00 0.00 O ATOM 0 H GLY A 14 10.389 -7.980 -0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.326 -8.963 -0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.610 -9.586 1.004 1.00 0.00 H new ATOM 212 N ILE A 15 8.438 -6.427 1.250 1.00 0.00 N ATOM 213 CA ILE A 15 7.684 -5.306 1.810 1.00 0.00 C ATOM 214 C ILE A 15 8.117 -3.986 1.180 1.00 0.00 C ATOM 215 O ILE A 15 9.001 -3.953 0.325 1.00 0.00 O ATOM 216 CB ILE A 15 7.845 -5.253 3.341 1.00 0.00 C ATOM 217 CG1 ILE A 15 9.093 -4.448 3.751 1.00 0.00 C ATOM 218 CG2 ILE A 15 7.965 -6.677 3.885 1.00 0.00 C ATOM 219 CD1 ILE A 15 10.332 -4.958 3.011 1.00 0.00 C ATOM 0 H ILE A 15 9.431 -6.246 1.106 1.00 0.00 H new ATOM 0 HA ILE A 15 6.630 -5.461 1.579 1.00 0.00 H new ATOM 0 HB ILE A 15 6.968 -4.757 3.757 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.940 -3.392 3.529 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.247 -4.529 4.827 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.079 -6.644 4.969 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.067 -7.240 3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.835 -7.163 3.443 1.00 0.00 H new ATOM 0 HD11 ILE A 15 11.202 -4.376 3.315 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.495 -6.008 3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.183 -4.853 1.936 1.00 0.00 H new ATOM 231 N CYS A 16 7.483 -2.897 1.611 1.00 0.00 N ATOM 232 CA CYS A 16 7.809 -1.576 1.084 1.00 0.00 C ATOM 233 C CYS A 16 8.933 -0.953 1.910 1.00 0.00 C ATOM 234 O CYS A 16 8.920 -1.026 3.139 1.00 0.00 O ATOM 235 CB CYS A 16 6.573 -0.673 1.144 1.00 0.00 C ATOM 236 SG CYS A 16 5.186 -1.473 0.294 1.00 0.00 S ATOM 0 H CYS A 16 6.747 -2.904 2.317 1.00 0.00 H new ATOM 0 HA CYS A 16 8.133 -1.677 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.308 -0.472 2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.791 0.288 0.679 1.00 0.00 H new ATOM 0 HG CYS A 16 4.140 -0.703 0.350 1.00 0.00 H new ATOM 241 N THR A 17 9.906 -0.345 1.230 1.00 0.00 N ATOM 242 CA THR A 17 11.033 0.281 1.919 1.00 0.00 C ATOM 243 C THR A 17 11.216 1.723 1.459 1.00 0.00 C ATOM 244 O THR A 17 10.791 2.098 0.368 1.00 0.00 O ATOM 245 CB THR A 17 12.315 -0.508 1.648 1.00 0.00 C ATOM 246 OG1 THR A 17 12.584 -0.510 0.253 1.00 0.00 O ATOM 247 CG2 THR A 17 12.140 -1.945 2.141 1.00 0.00 C ATOM 0 H THR A 17 9.936 -0.273 0.213 1.00 0.00 H new ATOM 0 HA THR A 17 10.822 0.279 2.988 1.00 0.00 H new ATOM 0 HB THR A 17 13.149 -0.044 2.175 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.386 -1.396 -0.117 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.053 -2.509 1.949 1.00 0.00 H new ATOM 0 HG22 THR A 17 11.935 -1.940 3.212 1.00 0.00 H new ATOM 0 HG23 THR A 17 11.307 -2.411 1.614 1.00 0.00 H new ATOM 255 N ILE A 18 11.842 2.528 2.312 1.00 0.00 N ATOM 256 CA ILE A 18 12.066 3.934 1.999 1.00 0.00 C ATOM 257 C ILE A 18 13.252 4.088 1.050 1.00 0.00 C ATOM 258 O ILE A 18 14.239 3.358 1.152 1.00 0.00 O ATOM 259 CB ILE A 18 12.329 4.712 3.294 1.00 0.00 C ATOM 260 CG1 ILE A 18 11.986 6.194 3.101 1.00 0.00 C ATOM 261 CG2 ILE A 18 13.803 4.580 3.677 1.00 0.00 C ATOM 262 CD1 ILE A 18 12.069 6.913 4.449 1.00 0.00 C ATOM 0 H ILE A 18 12.201 2.233 3.220 1.00 0.00 H new ATOM 0 HA ILE A 18 11.177 4.332 1.510 1.00 0.00 H new ATOM 0 HB ILE A 18 11.703 4.302 4.086 1.00 0.00 H new ATOM 0 HG12 ILE A 18 12.676 6.649 2.390 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.985 6.296 2.683 1.00 0.00 H new ATOM 0 HG21 ILE A 18 13.991 5.133 4.597 1.00 0.00 H new ATOM 0 HG22 ILE A 18 14.047 3.529 3.829 1.00 0.00 H new ATOM 0 HG23 ILE A 18 14.424 4.984 2.878 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.826 7.967 4.315 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.362 6.463 5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 18 13.079 6.822 4.848 1.00 0.00 H new