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 X(o=0,f=-0.058) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -16.484 10.909 -2.740 1.00 25.00 N ATOM 113 CA PRO A 9 -16.559 12.056 -3.666 1.00 25.00 C ATOM 114 C PRO A 9 -17.110 11.679 -5.054 1.00 25.00 C ATOM 115 O PRO A 9 -17.760 12.488 -5.713 1.00 25.00 O ATOM 116 CB PRO A 9 -15.101 12.521 -3.753 1.00 25.00 C ATOM 117 CG PRO A 9 -14.503 12.106 -2.458 1.00 25.00 C ATOM 118 CD PRO A 9 -15.125 10.763 -2.174 1.00 25.00 C ATOM 0 HA PRO A 9 -17.247 12.824 -3.313 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -14.586 12.058 -4.595 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -15.036 13.600 -3.893 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -13.417 12.035 -2.526 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -14.727 12.823 -1.668 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -14.573 9.952 -2.650 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -15.152 10.547 -1.106 1.00 25.00 H new ATOM 126 N GLY A 10 -16.899 10.431 -5.463 1.00 25.00 N ATOM 127 CA GLY A 10 -17.441 9.937 -6.722 1.00 25.00 C ATOM 128 C GLY A 10 -18.716 9.112 -6.583 1.00 25.00 C ATOM 129 O GLY A 10 -19.251 8.640 -7.581 1.00 25.00 O ATOM 0 H GLY A 10 -16.356 9.744 -4.940 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -17.643 10.787 -7.374 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -16.683 9.329 -7.216 1.00 25.00 H new ATOM 133 N CYS A 11 -19.205 8.917 -5.363 1.00 25.00 N ATOM 134 CA CYS A 11 -20.401 8.091 -5.129 1.00 25.00 C ATOM 135 C CYS A 11 -21.650 8.766 -5.685 1.00 25.00 C ATOM 136 O CYS A 11 -22.583 8.103 -6.139 1.00 25.00 O ATOM 137 CB CYS A 11 -20.601 7.849 -3.636 1.00 25.00 C ATOM 138 SG CYS A 11 -19.243 6.929 -2.838 1.00 25.00 S ATOM 0 H CYS A 11 -18.798 9.316 -4.517 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.246 7.141 -5.640 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -20.716 8.811 -3.136 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -21.531 7.300 -3.490 1.00 25.00 H new ATOM 0 HG CYS A 11 -19.506 6.777 -1.574 1.00 25.00 H new ATOM 143 N THR A 12 -21.642 10.088 -5.649 1.00 25.00 N ATOM 144 CA THR A 12 -22.710 10.918 -6.195 1.00 25.00 C ATOM 145 C THR A 12 -22.069 12.292 -6.323 1.00 25.00 C ATOM 146 O THR A 12 -20.917 12.461 -5.901 1.00 25.00 O ATOM 147 CB THR A 12 -23.964 10.951 -5.268 1.00 25.00 C ATOM 148 OG1 THR A 12 -25.039 11.598 -5.953 1.00 25.00 O ATOM 149 CG2 THR A 12 -23.699 11.689 -3.958 1.00 25.00 C ATOM 0 H THR A 12 -20.882 10.626 -5.233 1.00 25.00 H new ATOM 0 HA THR A 12 -23.085 10.537 -7.145 1.00 25.00 H new ATOM 0 HB THR A 12 -24.218 9.919 -5.025 1.00 25.00 H new ATOM 0 HG1 THR A 12 -25.830 11.619 -5.375 1.00 25.00 H new ATOM 0 HG21 THR A 12 -24.603 11.684 -3.348 1.00 25.00 H new ATOM 0 HG22 THR A 12 -22.894 11.192 -3.417 1.00 25.00 H new ATOM 0 HG23 THR A 12 -23.411 12.718 -4.172 1.00 25.00 H new ATOM 181 N GLY A 15 -23.375 18.084 -11.918 1.00 25.00 N ATOM 182 CA GLY A 15 -23.046 18.150 -13.335 1.00 25.00 C ATOM 183 C GLY A 15 -22.049 19.275 -13.545 1.00 25.00 C ATOM 184 O GLY A 15 -21.196 19.226 -14.429 1.00 25.00 O ATOM 0 HA2 GLY A 15 -22.624 17.203 -13.671 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -23.945 18.326 -13.925 1.00 25.00 H new ATOM 188 N GLY A 16 -22.141 20.276 -12.680 1.00 25.00 N ATOM 189 CA GLY A 16 -21.205 21.392 -12.665 1.00 25.00 C ATOM 190 C GLY A 16 -20.251 21.228 -11.499 1.00 25.00 C ATOM 191 O GLY A 16 -19.505 20.251 -11.441 1.00 25.00 O ATOM 0 H GLY A 16 -22.868 20.337 -11.967 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -20.650 21.429 -13.602 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -21.746 22.334 -12.578 1.00 25.00 H new ATOM 195 N GLY A 17 -20.313 22.142 -10.540 1.00 25.00 N ATOM 196 CA GLY A 17 -19.484 22.059 -9.345 1.00 25.00 C ATOM 197 C GLY A 17 -20.176 22.745 -8.184 1.00 25.00 C ATOM 198 O GLY A 17 -20.855 23.753 -8.384 1.00 25.00 O ATOM 0 H GLY A 17 -20.931 22.953 -10.567 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -19.291 21.015 -9.098 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -18.517 22.527 -9.530 1.00 25.00 H new ATOM 211 N ASN A 19 -22.888 21.785 -6.454 1.00 25.00 N ATOM 212 CA ASN A 19 -24.356 21.782 -6.677 1.00 25.00 C ATOM 213 C ASN A 19 -25.086 20.581 -6.068 1.00 25.00 C ATOM 214 O ASN A 19 -26.311 20.492 -6.145 1.00 25.00 O ATOM 215 CB ASN A 19 -24.681 21.801 -8.176 1.00 25.00 C ATOM 216 CG ASN A 19 -23.990 22.913 -8.918 1.00 25.00 C ATOM 217 OD1 ASN A 19 -23.293 22.664 -9.898 1.00 25.00 O ATOM 218 ND2 ASN A 19 -24.207 24.125 -8.505 1.00 25.00 N ATOM 0 HA ASN A 19 -24.707 22.683 -6.174 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -24.394 20.846 -8.616 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -25.759 21.901 -8.306 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -23.792 24.914 -9.000 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -24.793 24.287 -7.686 1.00 25.00 H new ATOM 225 N CYS A 20 -24.336 19.646 -5.512 1.00 25.00 N ATOM 226 CA CYS A 20 -24.896 18.431 -4.910 1.00 25.00 C ATOM 227 C CYS A 20 -24.067 18.207 -3.658 1.00 25.00 C ATOM 228 O CYS A 20 -22.851 18.174 -3.755 1.00 25.00 O ATOM 229 CB CYS A 20 -24.773 17.259 -5.894 1.00 25.00 C ATOM 230 SG CYS A 20 -24.378 15.636 -5.149 1.00 25.00 S ATOM 0 H CYS A 20 -23.319 19.700 -5.461 1.00 25.00 H new ATOM 0 HA CYS A 20 -25.956 18.518 -4.672 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -25.711 17.168 -6.441 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -24.000 17.501 -6.624 1.00 25.00 H new ATOM 0 HG CYS A 20 -24.305 14.736 -6.084 1.00 25.00 H new ATOM 244 N PHE A 22 -21.820 17.942 -1.312 1.00 25.00 N ATOM 245 CA PHE A 22 -20.412 17.663 -1.048 1.00 25.00 C ATOM 246 C PHE A 22 -19.844 18.944 -1.630 1.00 25.00 C ATOM 247 O PHE A 22 -20.429 19.443 -2.586 1.00 25.00 O ATOM 248 CB PHE A 22 -19.936 16.421 -1.801 1.00 25.00 C ATOM 249 CG PHE A 22 -18.485 16.095 -1.570 1.00 25.00 C ATOM 250 CD1 PHE A 22 -18.090 15.377 -0.425 1.00 25.00 C ATOM 251 CD2 PHE A 22 -17.504 16.502 -2.491 1.00 25.00 C ATOM 252 CE1 PHE A 22 -16.727 15.075 -0.193 1.00 25.00 C ATOM 253 CE2 PHE A 22 -16.136 16.207 -2.269 1.00 25.00 C ATOM 254 CZ PHE A 22 -15.750 15.497 -1.114 1.00 25.00 C ATOM 0 HA PHE A 22 -20.139 17.445 -0.015 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -20.544 15.568 -1.499 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -20.101 16.568 -2.868 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -18.836 15.053 0.285 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -17.796 17.045 -3.377 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -16.437 14.522 0.688 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -15.391 16.525 -2.983 1.00 25.00 H new ATOM 0 HZ PHE A 22 -14.708 15.277 -0.936 1.00 25.00 H new ATOM 264 N CYS A 23 -18.842 19.546 -0.994 1.00 25.00 N ATOM 265 CA CYS A 23 -18.374 20.924 -1.294 1.00 25.00 C ATOM 266 C CYS A 23 -19.379 21.980 -0.786 1.00 25.00 C ATOM 267 O CYS A 23 -19.002 22.944 -0.111 1.00 25.00 O ATOM 268 CB CYS A 23 -18.007 21.127 -2.786 1.00 25.00 C ATOM 269 SG CYS A 23 -18.733 22.589 -3.621 1.00 25.00 S ATOM 0 H CYS A 23 -18.317 19.097 -0.244 1.00 25.00 H new ATOM 0 HA CYS A 23 -17.444 21.067 -0.743 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -16.922 21.195 -2.863 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -18.310 20.236 -3.335 1.00 25.00 H new ATOM 0 HG CYS A 23 -18.334 22.625 -4.858 1.00 25.00 H new