USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -34:sc= -0.861 USER MOD Single : A 11 SER OG : rot -13:sc= 0.898! USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 4.340 -6.094 0.590 1.00 0.00 N ATOM 22 CA CYS A 2 2.911 -6.357 0.600 1.00 0.00 C ATOM 23 C CYS A 2 2.254 -5.468 -0.458 1.00 0.00 C ATOM 24 O CYS A 2 2.236 -5.812 -1.639 1.00 0.00 O ATOM 25 CB CYS A 2 2.305 -6.136 1.986 1.00 0.00 C ATOM 26 SG CYS A 2 2.216 -7.636 3.033 1.00 0.00 S ATOM 0 HA CYS A 2 2.729 -7.404 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.892 -5.380 2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.299 -5.733 1.867 1.00 0.00 H new ATOM 30 N LYS A 3 1.727 -4.344 0.004 1.00 0.00 N ATOM 31 CA LYS A 3 1.069 -3.404 -0.887 1.00 0.00 C ATOM 32 C LYS A 3 0.361 -2.331 -0.058 1.00 0.00 C ATOM 33 O LYS A 3 -0.784 -1.978 -0.340 1.00 0.00 O ATOM 34 CB LYS A 3 0.144 -4.143 -1.857 1.00 0.00 C ATOM 35 CG LYS A 3 -0.645 -5.236 -1.136 1.00 0.00 C ATOM 36 CD LYS A 3 -1.868 -5.659 -1.951 1.00 0.00 C ATOM 37 CE LYS A 3 -1.470 -6.599 -3.089 1.00 0.00 C ATOM 38 NZ LYS A 3 -2.490 -7.658 -3.268 1.00 0.00 N ATOM 0 H LYS A 3 1.742 -4.063 0.984 1.00 0.00 H new ATOM 0 HA LYS A 3 1.803 -2.892 -1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.545 -3.436 -2.318 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.732 -4.585 -2.661 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.002 -6.099 -0.964 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.963 -4.875 -0.158 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.589 -6.154 -1.301 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.360 -4.776 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.359 -6.033 -4.014 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.502 -7.051 -2.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.204 -8.288 -4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.577 -8.209 -2.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.407 -7.222 -3.495 1.00 0.00 H new ATOM 47 N PHE A 4 1.070 -1.841 0.947 1.00 0.00 N ATOM 48 CA PHE A 4 0.524 -0.816 1.820 1.00 0.00 C ATOM 49 C PHE A 4 0.330 0.500 1.064 1.00 0.00 C ATOM 50 O PHE A 4 -0.800 0.900 0.787 1.00 0.00 O ATOM 51 CB PHE A 4 1.537 -0.599 2.945 1.00 0.00 C ATOM 52 CG PHE A 4 1.220 -1.376 4.224 1.00 0.00 C ATOM 53 CD1 PHE A 4 0.105 -1.077 4.943 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.056 -2.363 4.645 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.189 -1.798 6.131 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.762 -3.084 5.833 1.00 0.00 C ATOM 57 CZ PHE A 4 0.647 -2.786 6.551 1.00 0.00 C ATOM 0 H PHE A 4 2.019 -2.135 1.177 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.447 -1.132 2.203 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.526 -0.890 2.591 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.582 0.464 3.180 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.557 -0.291 4.611 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.943 -2.598 4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.076 -1.562 6.701 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.425 -3.869 6.166 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.425 -3.333 7.455 1.00 0.00 H new ATOM 66 N GLU A 5 1.449 1.136 0.751 1.00 0.00 N ATOM 67 CA GLU A 5 1.415 2.399 0.033 1.00 0.00 C ATOM 68 C GLU A 5 0.859 3.506 0.930 1.00 0.00 C ATOM 69 O GLU A 5 0.244 3.227 1.959 1.00 0.00 O ATOM 70 CB GLU A 5 0.601 2.276 -1.256 1.00 0.00 C ATOM 71 CG GLU A 5 1.518 2.192 -2.479 1.00 0.00 C ATOM 72 CD GLU A 5 1.562 0.768 -3.036 1.00 0.00 C ATOM 73 OE1 GLU A 5 2.587 0.084 -2.907 1.00 0.00 O ATOM 0 H GLU A 5 2.384 0.801 0.981 1.00 0.00 H new ATOM 0 HA GLU A 5 2.435 2.663 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.030 1.388 -1.209 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.064 3.134 -1.354 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.165 2.877 -3.250 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.524 2.511 -2.206 1.00 0.00 H new ATOM 138 N THR A 8 -2.942 4.239 -0.333 1.00 0.00 N ATOM 139 CA THR A 8 -3.509 2.919 -0.107 1.00 0.00 C ATOM 140 C THR A 8 -2.944 2.310 1.178 1.00 0.00 C ATOM 141 O THR A 8 -2.125 2.930 1.856 1.00 0.00 O ATOM 142 CB THR A 8 -3.242 2.070 -1.350 1.00 0.00 C ATOM 143 OG1 THR A 8 -2.113 2.692 -1.958 1.00 0.00 O ATOM 144 CG2 THR A 8 -4.348 2.200 -2.398 1.00 0.00 C ATOM 0 HA THR A 8 -4.588 2.972 0.042 1.00 0.00 H new ATOM 0 HB THR A 8 -3.139 1.024 -1.060 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.154 3.660 -1.811 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.108 1.577 -3.259 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.296 1.876 -1.969 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.429 3.240 -2.714 1.00 0.00 H new ATOM 152 N PHE A 9 -3.404 1.105 1.475 1.00 0.00 N ATOM 153 CA PHE A 9 -2.956 0.404 2.667 1.00 0.00 C ATOM 154 C PHE A 9 -3.523 -1.016 2.715 1.00 0.00 C ATOM 155 O PHE A 9 -3.799 -1.542 3.792 1.00 0.00 O ATOM 156 CB PHE A 9 -3.480 1.191 3.871 1.00 0.00 C ATOM 157 CG PHE A 9 -2.433 1.429 4.963 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.225 1.966 4.641 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.712 1.103 6.253 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.255 2.187 5.652 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.741 1.325 7.265 1.00 0.00 C ATOM 162 CZ PHE A 9 -0.532 1.862 6.943 1.00 0.00 C ATOM 0 H PHE A 9 -4.083 0.595 0.911 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.868 0.331 2.669 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.856 2.154 3.527 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.325 0.655 4.303 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.005 2.224 3.616 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.671 0.676 6.508 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.704 2.613 5.396 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.962 1.068 8.290 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.207 2.030 7.713 1.00 0.00 H new ATOM 197 N SER A 11 -2.195 -3.718 2.509 1.00 0.00 N ATOM 198 CA SER A 11 -1.051 -4.591 2.721 1.00 0.00 C ATOM 199 C SER A 11 -1.485 -6.055 2.625 1.00 0.00 C ATOM 200 O SER A 11 -2.272 -6.528 3.442 1.00 0.00 O ATOM 201 CB SER A 11 -0.398 -4.320 4.077 1.00 0.00 C ATOM 202 OG SER A 11 -0.972 -5.109 5.116 1.00 0.00 O ATOM 0 HA SER A 11 -0.314 -4.385 1.944 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.670 -4.528 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.503 -3.264 4.325 1.00 0.00 H new ATOM 0 HG SER A 11 -1.804 -5.517 4.796 1.00 0.00 H new ATOM 207 N CYS A 12 -0.952 -6.731 1.617 1.00 0.00 N ATOM 208 CA CYS A 12 -1.274 -8.131 1.401 1.00 0.00 C ATOM 209 C CYS A 12 -2.776 -8.318 1.622 1.00 0.00 C ATOM 210 O CYS A 12 -3.195 -9.239 2.321 1.00 0.00 O ATOM 211 CB CYS A 12 -0.446 -9.047 2.307 1.00 0.00 C ATOM 212 SG CYS A 12 1.346 -9.068 1.944 1.00 0.00 S ATOM 0 H CYS A 12 -0.299 -6.334 0.941 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.020 -8.412 0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.589 -8.737 3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.831 -10.063 2.223 1.00 0.00 H new