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 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc=-0.00236 X(o=-0.0024,f=0.064) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot -6:sc= 0.156 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -15.642 10.536 -3.055 1.00 25.00 N ATOM 113 CA PRO A 9 -14.707 10.598 -4.199 1.00 25.00 C ATOM 114 C PRO A 9 -15.121 9.683 -5.352 1.00 25.00 C ATOM 115 O PRO A 9 -14.659 9.838 -6.487 1.00 25.00 O ATOM 116 CB PRO A 9 -13.380 10.128 -3.591 1.00 25.00 C ATOM 117 CG PRO A 9 -13.531 10.349 -2.127 1.00 25.00 C ATOM 118 CD PRO A 9 -14.959 10.039 -1.841 1.00 25.00 C ATOM 0 HA PRO A 9 -14.667 11.595 -4.637 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -13.193 9.078 -3.815 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -12.539 10.694 -3.992 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -12.864 9.701 -1.558 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -13.287 11.376 -1.855 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.121 8.971 -1.692 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -15.312 10.543 -0.941 1.00 25.00 H new ATOM 126 N GLY A 10 -16.019 8.752 -5.056 1.00 25.00 N ATOM 127 CA GLY A 10 -16.571 7.850 -6.053 1.00 25.00 C ATOM 128 C GLY A 10 -18.082 7.858 -5.962 1.00 25.00 C ATOM 129 O GLY A 10 -18.734 6.822 -6.103 1.00 25.00 O ATOM 0 H GLY A 10 -16.384 8.603 -4.115 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -16.255 8.156 -7.050 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -16.192 6.840 -5.894 1.00 25.00 H new ATOM 133 N CYS A 11 -18.640 9.035 -5.714 1.00 25.00 N ATOM 134 CA CYS A 11 -20.082 9.217 -5.609 1.00 25.00 C ATOM 135 C CYS A 11 -20.434 10.422 -6.487 1.00 25.00 C ATOM 136 O CYS A 11 -19.550 11.214 -6.827 1.00 25.00 O ATOM 137 CB CYS A 11 -20.481 9.487 -4.146 1.00 25.00 C ATOM 138 SG CYS A 11 -20.298 11.251 -3.704 1.00 25.00 S ATOM 0 H CYS A 11 -18.105 9.893 -5.580 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.616 8.324 -5.934 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.515 9.179 -3.989 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -19.863 8.881 -3.483 1.00 25.00 H new ATOM 0 HG CYS A 11 -20.648 11.426 -2.464 1.00 25.00 H new ATOM 143 N THR A 12 -21.699 10.556 -6.860 1.00 25.00 N ATOM 144 CA THR A 12 -22.156 11.689 -7.674 1.00 25.00 C ATOM 145 C THR A 12 -23.518 12.144 -7.148 1.00 25.00 C ATOM 146 O THR A 12 -24.547 12.013 -7.821 1.00 25.00 O ATOM 147 CB THR A 12 -22.272 11.294 -9.171 1.00 25.00 C ATOM 148 OG1 THR A 12 -21.178 10.447 -9.520 1.00 25.00 O ATOM 149 CG2 THR A 12 -22.212 12.518 -10.073 1.00 25.00 C ATOM 0 H THR A 12 -22.435 9.894 -6.614 1.00 25.00 H new ATOM 0 HA THR A 12 -21.430 12.498 -7.601 1.00 25.00 H new ATOM 0 HB THR A 12 -23.228 10.789 -9.309 1.00 25.00 H new ATOM 0 HG1 THR A 12 -21.248 10.194 -10.464 1.00 25.00 H new ATOM 0 HG21 THR A 12 -22.296 12.207 -11.114 1.00 25.00 H new ATOM 0 HG22 THR A 12 -23.034 13.191 -9.828 1.00 25.00 H new ATOM 0 HG23 THR A 12 -21.263 13.034 -9.924 1.00 25.00 H new ATOM 181 N GLY A 15 -25.144 17.333 -4.799 1.00 25.00 N ATOM 182 CA GLY A 15 -24.328 18.541 -4.741 1.00 25.00 C ATOM 183 C GLY A 15 -23.424 18.550 -3.523 1.00 25.00 C ATOM 184 O GLY A 15 -22.529 19.385 -3.398 1.00 25.00 O ATOM 0 HA2 GLY A 15 -23.722 18.615 -5.644 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -24.976 19.417 -4.720 1.00 25.00 H new ATOM 188 N GLY A 16 -23.643 17.603 -2.623 1.00 25.00 N ATOM 189 CA GLY A 16 -22.822 17.471 -1.433 1.00 25.00 C ATOM 190 C GLY A 16 -23.097 16.115 -0.823 1.00 25.00 C ATOM 191 O GLY A 16 -23.856 15.336 -1.405 1.00 25.00 O ATOM 0 H GLY A 16 -24.389 16.911 -2.697 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -21.766 17.568 -1.686 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -23.053 18.263 -0.721 1.00 25.00 H new ATOM 195 N GLY A 17 -22.502 15.823 0.323 1.00 25.00 N ATOM 196 CA GLY A 17 -22.719 14.545 0.990 1.00 25.00 C ATOM 197 C GLY A 17 -24.041 14.500 1.738 1.00 25.00 C ATOM 198 O GLY A 17 -24.945 15.316 1.497 1.00 25.00 O ATOM 0 H GLY A 17 -21.865 16.452 0.812 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -22.695 13.744 0.251 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -21.903 14.359 1.688 1.00 25.00 H new ATOM 211 N ASN A 19 -27.146 12.737 1.896 1.00 25.00 N ATOM 212 CA ASN A 19 -28.131 11.915 1.162 1.00 25.00 C ATOM 213 C ASN A 19 -27.479 11.090 0.049 1.00 25.00 C ATOM 214 O ASN A 19 -28.168 10.542 -0.809 1.00 25.00 O ATOM 215 CB ASN A 19 -29.233 12.801 0.560 1.00 25.00 C ATOM 216 CG ASN A 19 -30.190 13.316 1.597 1.00 25.00 C ATOM 217 OD1 ASN A 19 -29.804 14.022 2.521 1.00 25.00 O ATOM 218 ND2 ASN A 19 -31.435 12.962 1.465 1.00 25.00 N ATOM 0 HA ASN A 19 -28.567 11.225 1.885 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -28.775 13.644 0.043 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -29.785 12.231 -0.187 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -32.129 13.274 2.145 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -31.717 12.373 0.682 1.00 25.00 H new ATOM 225 N CYS A 20 -26.154 11.023 0.044 1.00 25.00 N ATOM 226 CA CYS A 20 -25.430 10.298 -0.998 1.00 25.00 C ATOM 227 C CYS A 20 -24.148 9.641 -0.473 1.00 25.00 C ATOM 228 O CYS A 20 -23.258 9.257 -1.241 1.00 25.00 O ATOM 229 CB CYS A 20 -25.139 11.247 -2.133 1.00 25.00 C ATOM 230 SG CYS A 20 -24.844 10.462 -3.754 1.00 25.00 S ATOM 0 H CYS A 20 -25.558 11.460 0.747 1.00 25.00 H new ATOM 0 HA CYS A 20 -26.056 9.480 -1.353 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -25.976 11.938 -2.230 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -24.264 11.842 -1.872 1.00 25.00 H new ATOM 0 HG CYS A 20 -24.608 11.380 -4.644 1.00 25.00 H new ATOM 244 N PHE A 22 -20.831 9.464 2.742 1.00 25.00 N ATOM 245 CA PHE A 22 -19.789 10.120 3.566 1.00 25.00 C ATOM 246 C PHE A 22 -20.192 10.222 5.040 1.00 25.00 C ATOM 247 O PHE A 22 -19.446 9.809 5.928 1.00 25.00 O ATOM 248 CB PHE A 22 -19.402 11.504 3.030 1.00 25.00 C ATOM 249 CG PHE A 22 -18.296 12.148 3.810 1.00 25.00 C ATOM 250 CD1 PHE A 22 -16.953 11.828 3.534 1.00 25.00 C ATOM 251 CD2 PHE A 22 -18.585 13.059 4.845 1.00 25.00 C ATOM 252 CE1 PHE A 22 -15.906 12.398 4.295 1.00 25.00 C ATOM 253 CE2 PHE A 22 -17.545 13.637 5.609 1.00 25.00 C ATOM 254 CZ PHE A 22 -16.204 13.299 5.336 1.00 25.00 C ATOM 0 HA PHE A 22 -18.913 9.475 3.496 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -19.097 11.411 1.988 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -20.278 12.153 3.049 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -16.720 11.141 2.734 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -19.612 13.319 5.057 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -14.879 12.143 4.078 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -17.777 14.335 6.399 1.00 25.00 H new ATOM 0 HZ PHE A 22 -15.407 13.730 5.924 1.00 25.00 H new ATOM 264 N CYS A 23 -21.391 10.719 5.296 1.00 25.00 N ATOM 265 CA CYS A 23 -21.956 10.728 6.641 1.00 25.00 C ATOM 266 C CYS A 23 -22.388 9.284 6.944 1.00 25.00 C ATOM 267 O CYS A 23 -22.079 8.707 7.987 1.00 25.00 O ATOM 268 CB CYS A 23 -23.142 11.702 6.695 1.00 25.00 C ATOM 269 SG CYS A 23 -24.325 11.426 5.337 1.00 25.00 S ATOM 0 H CYS A 23 -21.999 11.126 4.585 1.00 25.00 H new ATOM 0 HA CYS A 23 -21.236 11.064 7.387 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -23.656 11.592 7.650 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -22.771 12.726 6.648 1.00 25.00 H new ATOM 0 HG CYS A 23 -23.848 10.534 4.521 1.00 25.00 H new