USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 1 SER N :NH3+ -111:sc= 0.0264 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 47:sc= 0.047 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.025 K(o=-0.025,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.016 26.048 13.325 1.00 0.00 N ATOM 2 CA SER A 1 14.093 25.047 13.493 1.00 0.00 C ATOM 3 C SER A 1 13.730 23.691 12.994 1.00 0.00 C ATOM 4 O SER A 1 12.554 23.337 12.926 1.00 0.00 O ATOM 5 CB SER A 1 14.490 24.947 14.975 1.00 0.00 C ATOM 6 OG SER A 1 14.983 26.191 15.452 1.00 0.00 O ATOM 0 H1 SER A 1 13.298 26.744 12.605 1.00 0.00 H new ATOM 0 H2 SER A 1 12.143 25.571 13.022 1.00 0.00 H new ATOM 0 H3 SER A 1 12.849 26.534 14.229 1.00 0.00 H new ATOM 0 HA SER A 1 14.930 25.398 12.888 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.627 24.642 15.567 1.00 0.00 H new ATOM 0 HB3 SER A 1 15.251 24.177 15.101 1.00 0.00 H new ATOM 0 HG SER A 1 15.228 26.105 16.397 1.00 0.00 H new ATOM 14 N CYS A 2 14.727 22.874 12.610 1.00 0.00 N ATOM 15 CA CYS A 2 14.547 21.533 12.149 1.00 0.00 C ATOM 16 C CYS A 2 14.509 20.574 13.288 1.00 0.00 C ATOM 17 O CYS A 2 14.625 20.946 14.455 1.00 0.00 O ATOM 18 CB CYS A 2 15.634 21.138 11.135 1.00 0.00 C ATOM 19 SG CYS A 2 17.296 21.708 11.597 1.00 0.00 S ATOM 0 H CYS A 2 15.705 23.163 12.622 1.00 0.00 H new ATOM 0 HA CYS A 2 13.585 21.488 11.639 1.00 0.00 H new ATOM 0 HB2 CYS A 2 15.646 20.053 11.031 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.376 21.549 10.159 1.00 0.00 H new ATOM 24 N SER A 3 14.299 19.275 13.008 1.00 0.00 N ATOM 25 CA SER A 3 14.146 18.247 13.989 1.00 0.00 C ATOM 26 C SER A 3 15.425 17.860 14.649 1.00 0.00 C ATOM 27 O SER A 3 16.241 17.113 14.113 1.00 0.00 O ATOM 28 CB SER A 3 13.481 16.988 13.405 1.00 0.00 C ATOM 29 OG SER A 3 14.043 16.613 12.156 1.00 0.00 O ATOM 0 H SER A 3 14.233 18.926 12.052 1.00 0.00 H new ATOM 0 HA SER A 3 13.497 18.684 14.748 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.586 16.164 14.110 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.413 17.168 13.281 1.00 0.00 H new ATOM 0 HG SER A 3 15.021 16.623 12.221 1.00 0.00 H new ATOM 35 N CYS A 4 15.641 18.326 15.893 1.00 0.00 N ATOM 36 CA CYS A 4 16.806 17.998 16.653 1.00 0.00 C ATOM 37 C CYS A 4 16.592 16.741 17.426 1.00 0.00 C ATOM 38 O CYS A 4 17.538 16.055 17.810 1.00 0.00 O ATOM 39 CB CYS A 4 17.184 19.144 17.605 1.00 0.00 C ATOM 40 SG CYS A 4 18.947 19.112 18.042 1.00 0.00 S ATOM 0 H CYS A 4 14.992 18.944 16.380 1.00 0.00 H new ATOM 0 HA CYS A 4 17.628 17.846 15.954 1.00 0.00 H new ATOM 0 HB2 CYS A 4 16.944 20.099 17.137 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.584 19.074 18.512 1.00 0.00 H new ATOM 45 N LYS A 5 15.319 16.373 17.659 1.00 0.00 N ATOM 46 CA LYS A 5 14.923 15.089 18.149 1.00 0.00 C ATOM 47 C LYS A 5 15.402 13.990 17.264 1.00 0.00 C ATOM 48 O LYS A 5 15.891 12.963 17.732 1.00 0.00 O ATOM 49 CB LYS A 5 13.395 14.970 18.278 1.00 0.00 C ATOM 50 CG LYS A 5 12.763 15.564 19.538 1.00 0.00 C ATOM 51 CD LYS A 5 12.801 17.089 19.655 1.00 0.00 C ATOM 52 CE LYS A 5 12.053 17.577 20.897 1.00 0.00 C ATOM 53 NZ LYS A 5 11.928 19.052 20.912 1.00 0.00 N ATOM 0 H LYS A 5 14.530 16.999 17.498 1.00 0.00 H new ATOM 0 HA LYS A 5 15.380 14.993 19.134 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.942 15.451 17.411 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.131 13.914 18.231 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.723 15.242 19.584 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.267 15.141 20.407 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.837 17.426 19.698 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.358 17.534 18.764 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.061 17.127 20.925 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.579 17.246 21.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 11.416 19.348 21.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.876 19.481 20.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.405 19.365 20.069 1.00 0.00 H new ATOM 67 N ARG A 6 15.347 14.183 15.934 1.00 0.00 N ATOM 68 CA ARG A 6 16.030 13.347 14.997 1.00 0.00 C ATOM 69 C ARG A 6 17.496 13.608 14.948 1.00 0.00 C ATOM 70 O ARG A 6 18.247 13.106 15.781 1.00 0.00 O ATOM 71 CB ARG A 6 15.358 13.538 13.627 1.00 0.00 C ATOM 72 CG ARG A 6 14.032 12.782 13.522 1.00 0.00 C ATOM 73 CD ARG A 6 13.082 13.529 12.582 1.00 0.00 C ATOM 74 NE ARG A 6 12.196 12.462 12.038 1.00 0.00 N ATOM 75 CZ ARG A 6 10.919 12.190 12.437 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.231 12.975 13.316 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.315 11.068 11.949 1.00 0.00 N ATOM 0 H ARG A 6 14.815 14.938 15.500 1.00 0.00 H new ATOM 0 HA ARG A 6 15.949 12.307 15.313 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.183 14.600 13.455 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.033 13.195 12.843 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.207 11.772 13.150 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.579 12.684 14.509 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.510 14.289 13.115 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.627 14.039 11.787 1.00 0.00 H new ATOM 0 HE ARG A 6 12.581 11.878 11.295 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.670 13.809 13.707 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.278 12.728 13.582 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.817 10.458 11.304 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.361 10.839 12.229 1.00 0.00 H new ATOM 91 N ASN A 7 17.990 14.384 13.966 1.00 0.00 N ATOM 92 CA ASN A 7 19.395 14.589 13.791 1.00 0.00 C ATOM 93 C ASN A 7 19.878 15.651 14.718 1.00 0.00 C ATOM 94 O ASN A 7 19.454 16.805 14.687 1.00 0.00 O ATOM 95 CB ASN A 7 19.794 14.862 12.331 1.00 0.00 C ATOM 96 CG ASN A 7 21.312 14.862 12.218 1.00 0.00 C ATOM 97 OD1 ASN A 7 21.977 13.981 12.759 1.00 0.00 O ATOM 98 ND2 ASN A 7 21.890 15.871 11.512 1.00 0.00 N ATOM 0 H ASN A 7 17.409 14.874 13.286 1.00 0.00 H new ATOM 0 HA ASN A 7 19.894 13.654 14.047 1.00 0.00 H new ATOM 0 HB2 ASN A 7 19.369 14.101 11.677 1.00 0.00 H new ATOM 0 HB3 ASN A 7 19.393 15.822 12.005 1.00 0.00 H new ATOM 0 HD21 ASN A 7 22.905 15.912 11.419 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.308 16.586 11.075 1.00 0.00 H new ATOM 105 N PHE A 8 20.831 15.288 15.595 1.00 0.00 N ATOM 106 CA PHE A 8 21.256 16.011 16.753 1.00 0.00 C ATOM 107 C PHE A 8 21.980 17.291 16.511 1.00 0.00 C ATOM 108 O PHE A 8 22.088 18.136 17.398 1.00 0.00 O ATOM 109 CB PHE A 8 22.081 15.093 17.671 1.00 0.00 C ATOM 110 CG PHE A 8 23.199 14.371 17.001 1.00 0.00 C ATOM 111 CD1 PHE A 8 24.407 14.978 16.747 1.00 0.00 C ATOM 112 CD2 PHE A 8 23.057 13.040 16.689 1.00 0.00 C ATOM 113 CE1 PHE A 8 25.440 14.279 16.168 1.00 0.00 C ATOM 114 CE2 PHE A 8 24.082 12.331 16.104 1.00 0.00 C ATOM 115 CZ PHE A 8 25.277 12.955 15.835 1.00 0.00 C ATOM 0 H PHE A 8 21.346 14.415 15.483 1.00 0.00 H new ATOM 0 HA PHE A 8 20.329 16.323 17.233 1.00 0.00 H new ATOM 0 HB2 PHE A 8 22.491 15.692 18.484 1.00 0.00 H new ATOM 0 HB3 PHE A 8 21.413 14.359 18.121 1.00 0.00 H new ATOM 0 HD1 PHE A 8 24.546 16.017 17.006 1.00 0.00 H new ATOM 0 HD2 PHE A 8 22.124 12.541 16.907 1.00 0.00 H new ATOM 0 HE1 PHE A 8 26.382 14.771 15.974 1.00 0.00 H new ATOM 0 HE2 PHE A 8 23.948 11.288 15.857 1.00 0.00 H new ATOM 0 HZ PHE A 8 26.082 12.409 15.365 1.00 0.00 H new ATOM 125 N LEU A 9 22.495 17.506 15.288 1.00 0.00 N ATOM 126 CA LEU A 9 23.131 18.720 14.878 1.00 0.00 C ATOM 127 C LEU A 9 22.147 19.775 14.506 1.00 0.00 C ATOM 128 O LEU A 9 22.455 20.963 14.437 1.00 0.00 O ATOM 129 CB LEU A 9 24.151 18.577 13.735 1.00 0.00 C ATOM 130 CG LEU A 9 25.146 17.405 13.745 1.00 0.00 C ATOM 131 CD1 LEU A 9 25.848 17.287 12.381 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.269 17.477 14.793 1.00 0.00 C ATOM 0 H LEU A 9 22.467 16.802 14.551 1.00 0.00 H new ATOM 0 HA LEU A 9 23.688 19.014 15.768 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.589 18.520 12.803 1.00 0.00 H new ATOM 0 HB3 LEU A 9 24.733 19.498 13.701 1.00 0.00 H new ATOM 0 HG LEU A 9 24.516 16.550 13.992 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.549 16.453 12.404 1.00 0.00 H new ATOM 0 HD12 LEU A 9 25.104 17.115 11.603 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.388 18.210 12.169 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.907 16.597 14.704 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.864 18.375 14.627 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.833 17.510 15.792 1.00 0.00 H new ATOM 144 N CYS A 10 20.880 19.385 14.272 1.00 0.00 N ATOM 145 CA CYS A 10 19.867 20.195 13.670 1.00 0.00 C ATOM 146 C CYS A 10 19.083 20.944 14.693 1.00 0.00 C ATOM 147 O CYS A 10 17.862 21.071 14.631 1.00 0.00 O ATOM 148 CB CYS A 10 18.950 19.381 12.743 1.00 0.00 C ATOM 149 SG CYS A 10 18.550 20.174 11.159 1.00 0.00 S ATOM 0 H CYS A 10 20.545 18.453 14.517 1.00 0.00 H new ATOM 0 HA CYS A 10 20.379 20.929 13.047 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.425 18.421 12.541 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.020 19.172 13.271 1.00 0.00 H new ATOM 154 N CYS A 11 19.772 21.511 15.699 1.00 0.00 N ATOM 155 CA CYS A 11 19.211 22.248 16.788 1.00 0.00 C ATOM 156 C CYS A 11 19.212 23.738 16.484 1.00 0.00 C ATOM 157 O CYS A 11 18.123 24.371 16.515 1.00 0.00 O ATOM 158 CB CYS A 11 19.948 22.025 18.121 1.00 0.00 C ATOM 159 SG CYS A 11 19.219 20.757 19.198 1.00 0.00 S ATOM 160 OXT CYS A 11 20.300 24.320 16.224 1.00 0.00 O ATOM 0 H CYS A 11 20.789 21.450 15.754 1.00 0.00 H new ATOM 0 HA CYS A 11 18.193 21.875 16.900 1.00 0.00 H new ATOM 0 HB2 CYS A 11 20.980 21.748 17.906 1.00 0.00 H new ATOM 0 HB3 CYS A 11 19.978 22.969 18.665 1.00 0.00 H new TER 165 CYS A 11