USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 53 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 11 CYS SG : rot 180:sc= -0.125 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 CYS SG : rot -105:sc= 0.179 USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -16.081 10.693 -2.803 1.00 25.00 N ATOM 113 CA PRO A 9 -15.266 10.747 -4.030 1.00 25.00 C ATOM 114 C PRO A 9 -15.479 9.680 -5.107 1.00 25.00 C ATOM 115 O PRO A 9 -14.928 8.571 -5.062 1.00 25.00 O ATOM 116 CB PRO A 9 -13.863 10.777 -3.457 1.00 25.00 C ATOM 117 CG PRO A 9 -14.045 11.770 -2.266 1.00 25.00 C ATOM 118 CD PRO A 9 -15.528 11.648 -1.818 1.00 25.00 C ATOM 0 HA PRO A 9 -15.547 11.606 -4.640 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -13.532 9.793 -3.126 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -13.130 11.132 -4.181 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -13.370 11.522 -1.447 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -13.814 12.790 -2.572 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.615 11.275 -0.798 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -16.042 12.608 -1.851 1.00 25.00 H new ATOM 126 N GLY A 10 -16.312 10.048 -6.075 1.00 25.00 N ATOM 127 CA GLY A 10 -16.671 9.182 -7.188 1.00 25.00 C ATOM 128 C GLY A 10 -18.076 8.612 -7.088 1.00 25.00 C ATOM 129 O GLY A 10 -18.594 8.081 -8.072 1.00 25.00 O ATOM 0 H GLY A 10 -16.760 10.964 -6.108 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -16.581 9.744 -8.118 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -15.958 8.360 -7.242 1.00 25.00 H new ATOM 133 N CYS A 11 -18.700 8.714 -5.919 1.00 25.00 N ATOM 134 CA CYS A 11 -20.030 8.139 -5.697 1.00 25.00 C ATOM 135 C CYS A 11 -21.166 8.860 -6.445 1.00 25.00 C ATOM 136 O CYS A 11 -21.783 8.281 -7.347 1.00 25.00 O ATOM 137 CB CYS A 11 -20.330 8.065 -4.180 1.00 25.00 C ATOM 138 SG CYS A 11 -20.324 9.657 -3.247 1.00 25.00 S ATOM 0 H CYS A 11 -18.308 9.190 -5.106 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.000 7.135 -6.120 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.307 7.600 -4.050 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -19.597 7.401 -3.722 1.00 25.00 H new ATOM 0 HG CYS A 11 -20.593 9.428 -1.996 1.00 25.00 H new ATOM 143 N THR A 12 -21.482 10.085 -6.046 1.00 25.00 N ATOM 144 CA THR A 12 -22.629 10.815 -6.587 1.00 25.00 C ATOM 145 C THR A 12 -22.528 12.272 -6.120 1.00 25.00 C ATOM 146 O THR A 12 -21.597 12.617 -5.378 1.00 25.00 O ATOM 147 CB THR A 12 -23.968 10.156 -6.093 1.00 25.00 C ATOM 148 OG1 THR A 12 -25.067 10.636 -6.869 1.00 25.00 O ATOM 149 CG2 THR A 12 -24.234 10.424 -4.618 1.00 25.00 C ATOM 0 H THR A 12 -20.955 10.602 -5.342 1.00 25.00 H new ATOM 0 HA THR A 12 -22.627 10.780 -7.676 1.00 25.00 H new ATOM 0 HB THR A 12 -23.861 9.079 -6.222 1.00 25.00 H new ATOM 0 HG1 THR A 12 -25.896 10.219 -6.555 1.00 25.00 H new ATOM 0 HG21 THR A 12 -25.170 9.948 -4.325 1.00 25.00 H new ATOM 0 HG22 THR A 12 -23.418 10.017 -4.021 1.00 25.00 H new ATOM 0 HG23 THR A 12 -24.305 11.499 -4.451 1.00 25.00 H new ATOM 181 N GLY A 15 -27.180 16.982 -5.240 1.00 25.00 N ATOM 182 CA GLY A 15 -27.438 18.175 -4.441 1.00 25.00 C ATOM 183 C GLY A 15 -26.641 19.416 -4.806 1.00 25.00 C ATOM 184 O GLY A 15 -26.216 20.164 -3.921 1.00 25.00 O ATOM 0 HA2 GLY A 15 -28.499 18.415 -4.517 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -27.240 17.936 -3.396 1.00 25.00 H new ATOM 188 N GLY A 16 -26.462 19.661 -6.094 1.00 25.00 N ATOM 189 CA GLY A 16 -25.764 20.853 -6.545 1.00 25.00 C ATOM 190 C GLY A 16 -24.262 20.680 -6.660 1.00 25.00 C ATOM 191 O GLY A 16 -23.729 19.574 -6.530 1.00 25.00 O ATOM 0 H GLY A 16 -26.790 19.052 -6.844 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -26.161 21.149 -7.516 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -25.974 21.669 -5.853 1.00 25.00 H new ATOM 195 N GLY A 17 -23.581 21.781 -6.940 1.00 25.00 N ATOM 196 CA GLY A 17 -22.137 21.760 -7.129 1.00 25.00 C ATOM 197 C GLY A 17 -21.331 21.542 -5.861 1.00 25.00 C ATOM 198 O GLY A 17 -21.859 21.184 -4.802 1.00 25.00 O ATOM 0 H GLY A 17 -24.006 22.703 -7.042 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -21.889 20.972 -7.840 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -21.830 22.704 -7.580 1.00 25.00 H new ATOM 211 N ASN A 19 -19.272 19.179 -5.199 1.00 25.00 N ATOM 212 CA ASN A 19 -19.318 17.737 -4.935 1.00 25.00 C ATOM 213 C ASN A 19 -20.207 17.465 -3.721 1.00 25.00 C ATOM 214 O ASN A 19 -19.888 16.624 -2.875 1.00 25.00 O ATOM 215 CB ASN A 19 -17.906 17.184 -4.729 1.00 25.00 C ATOM 216 CG ASN A 19 -17.069 17.271 -5.968 1.00 25.00 C ATOM 217 OD1 ASN A 19 -16.420 18.283 -6.227 1.00 25.00 O ATOM 218 ND2 ASN A 19 -17.098 16.242 -6.761 1.00 25.00 N ATOM 0 HA ASN A 19 -19.747 17.226 -5.797 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -17.417 17.735 -3.925 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -17.970 16.144 -4.410 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -16.570 16.256 -7.634 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -17.649 15.421 -6.511 1.00 25.00 H new ATOM 225 N CYS A 20 -21.303 18.215 -3.643 1.00 25.00 N ATOM 226 CA CYS A 20 -22.273 18.118 -2.550 1.00 25.00 C ATOM 227 C CYS A 20 -21.610 18.250 -1.176 1.00 25.00 C ATOM 228 O CYS A 20 -21.786 17.400 -0.290 1.00 25.00 O ATOM 229 CB CYS A 20 -23.046 16.802 -2.659 1.00 25.00 C ATOM 230 SG CYS A 20 -23.861 16.636 -4.278 1.00 25.00 S ATOM 0 H CYS A 20 -21.547 18.915 -4.343 1.00 25.00 H new ATOM 0 HA CYS A 20 -22.968 18.952 -2.644 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -22.364 15.965 -2.507 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -23.794 16.752 -1.868 1.00 25.00 H new ATOM 0 HG CYS A 20 -25.138 16.837 -4.143 1.00 25.00 H new ATOM 244 N PHE A 22 -18.049 18.619 -0.494 1.00 25.00 N ATOM 245 CA PHE A 22 -16.710 18.023 -0.335 1.00 25.00 C ATOM 246 C PHE A 22 -15.652 19.049 -0.762 1.00 25.00 C ATOM 247 O PHE A 22 -14.545 19.076 -0.227 1.00 25.00 O ATOM 248 CB PHE A 22 -16.588 16.731 -1.141 1.00 25.00 C ATOM 249 CG PHE A 22 -15.286 16.009 -0.927 1.00 25.00 C ATOM 250 CD1 PHE A 22 -15.107 15.164 0.187 1.00 25.00 C ATOM 251 CD2 PHE A 22 -14.221 16.180 -1.833 1.00 25.00 C ATOM 252 CE1 PHE A 22 -13.874 14.497 0.398 1.00 25.00 C ATOM 253 CE2 PHE A 22 -12.988 15.521 -1.634 1.00 25.00 C ATOM 254 CZ PHE A 22 -12.813 14.680 -0.513 1.00 25.00 C ATOM 0 HA PHE A 22 -16.551 17.763 0.711 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -17.410 16.067 -0.874 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -16.696 16.962 -2.201 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -15.917 15.023 0.887 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -14.349 16.823 -2.691 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -13.747 13.851 1.254 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -12.180 15.660 -2.338 1.00 25.00 H new ATOM 0 HZ PHE A 22 -11.870 14.179 -0.354 1.00 25.00 H new ATOM 264 N CYS A 23 -16.019 19.942 -1.674 1.00 25.00 N ATOM 265 CA CYS A 23 -15.128 21.032 -2.081 1.00 25.00 C ATOM 266 C CYS A 23 -15.366 22.265 -1.196 1.00 25.00 C ATOM 267 O CYS A 23 -14.672 23.283 -1.291 1.00 25.00 O ATOM 268 CB CYS A 23 -15.391 21.417 -3.543 1.00 25.00 C ATOM 269 SG CYS A 23 -16.734 22.644 -3.719 1.00 25.00 S ATOM 0 H CYS A 23 -16.923 19.937 -2.146 1.00 25.00 H new ATOM 0 HA CYS A 23 -14.099 20.691 -1.972 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -14.477 21.820 -3.978 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -15.646 20.522 -4.110 1.00 25.00 H new ATOM 0 HG CYS A 23 -16.902 22.926 -4.977 1.00 25.00 H new