USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 5.818 18.003 -9.106 1.00 0.00 N ATOM 36 CA ARG A 3 6.879 18.861 -8.696 1.00 0.00 C ATOM 37 C ARG A 3 7.676 18.160 -7.672 1.00 0.00 C ATOM 38 O ARG A 3 8.896 18.045 -7.763 1.00 0.00 O ATOM 39 CB ARG A 3 6.364 20.165 -8.100 1.00 0.00 C ATOM 40 CG ARG A 3 7.485 21.048 -7.560 1.00 0.00 C ATOM 41 CD ARG A 3 6.994 22.444 -7.187 1.00 0.00 C ATOM 42 NE ARG A 3 8.128 23.192 -6.566 1.00 0.00 N ATOM 43 CZ ARG A 3 8.006 24.524 -6.287 1.00 0.00 C ATOM 44 NH1 ARG A 3 6.844 25.179 -6.572 1.00 0.00 N ATOM 45 NH2 ARG A 3 9.048 25.196 -5.719 1.00 0.00 N ATOM 0 HA ARG A 3 7.476 19.105 -9.575 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.809 20.714 -8.861 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.664 19.941 -7.295 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.927 20.575 -6.683 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.273 21.130 -8.309 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.633 22.968 -8.072 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.157 22.379 -6.492 1.00 0.00 H new ATOM 0 HE ARG A 3 8.998 22.706 -6.349 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.064 24.674 -6.994 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.755 26.173 -6.363 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.915 24.704 -5.504 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.960 26.190 -5.510 1.00 0.00 H new ATOM 59 N LEU A 4 6.970 17.677 -6.665 1.00 0.00 N ATOM 60 CA LEU A 4 7.575 16.960 -5.601 1.00 0.00 C ATOM 61 C LEU A 4 8.105 15.701 -6.204 1.00 0.00 C ATOM 62 O LEU A 4 9.204 15.268 -5.888 1.00 0.00 O ATOM 63 CB LEU A 4 6.551 16.612 -4.501 1.00 0.00 C ATOM 64 CG LEU A 4 5.423 17.649 -4.344 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.334 17.479 -5.426 1.00 0.00 C ATOM 66 CD2 LEU A 4 4.815 17.567 -2.935 1.00 0.00 C ATOM 0 H LEU A 4 5.959 17.781 -6.579 1.00 0.00 H new ATOM 0 HA LEU A 4 8.356 17.559 -5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.109 15.641 -4.724 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.074 16.513 -3.550 1.00 0.00 H new ATOM 0 HG LEU A 4 5.859 18.639 -4.479 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.556 18.229 -5.281 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.779 17.604 -6.413 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.897 16.484 -5.349 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.019 18.306 -2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.406 16.570 -2.773 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.588 17.767 -2.193 1.00 0.00 H new ATOM 78 N SER A 5 7.332 15.147 -7.163 1.00 0.00 N ATOM 79 CA SER A 5 7.696 13.908 -7.837 1.00 0.00 C ATOM 80 C SER A 5 8.165 12.902 -6.809 1.00 0.00 C ATOM 81 O SER A 5 7.365 12.372 -6.043 1.00 0.00 O ATOM 82 CB SER A 5 8.806 14.093 -8.895 1.00 0.00 C ATOM 83 OG SER A 5 8.316 14.858 -9.988 1.00 0.00 O ATOM 0 H SER A 5 6.450 15.550 -7.480 1.00 0.00 H new ATOM 0 HA SER A 5 6.806 13.559 -8.360 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.666 14.592 -8.448 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.150 13.120 -9.247 1.00 0.00 H new ATOM 0 HG SER A 5 9.027 14.972 -10.653 1.00 0.00 H new ATOM 104 N PHE A 7 9.804 13.328 -4.066 1.00 0.00 N ATOM 105 CA PHE A 7 10.236 14.211 -3.050 1.00 0.00 C ATOM 106 C PHE A 7 10.841 13.450 -1.896 1.00 0.00 C ATOM 107 O PHE A 7 11.945 12.920 -1.988 1.00 0.00 O ATOM 108 CB PHE A 7 9.067 15.081 -2.541 1.00 0.00 C ATOM 109 CG PHE A 7 7.749 14.419 -2.386 1.00 0.00 C ATOM 110 CD1 PHE A 7 7.207 14.284 -1.141 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.031 13.991 -3.468 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.990 13.748 -0.978 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.801 13.441 -3.300 1.00 0.00 C ATOM 114 CZ PHE A 7 5.283 13.328 -2.043 1.00 0.00 C ATOM 0 HA PHE A 7 10.997 14.861 -3.482 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.352 15.498 -1.575 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.946 15.919 -3.227 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.765 14.613 -0.277 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.444 14.091 -4.461 1.00 0.00 H new ATOM 0 HE1 PHE A 7 5.574 13.652 0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.237 13.096 -4.154 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.302 12.900 -1.902 1.00 0.00 H new ATOM 124 N PHE A 8 10.123 13.407 -0.758 1.00 0.00 N ATOM 125 CA PHE A 8 10.653 12.760 0.423 1.00 0.00 C ATOM 126 C PHE A 8 9.648 11.742 0.878 1.00 0.00 C ATOM 127 O PHE A 8 9.833 11.100 1.901 1.00 0.00 O ATOM 128 CB PHE A 8 10.919 13.790 1.553 1.00 0.00 C ATOM 129 CG PHE A 8 10.514 15.065 1.051 1.00 0.00 C ATOM 130 CD1 PHE A 8 9.240 15.440 1.216 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.352 15.765 0.240 1.00 0.00 C ATOM 132 CE1 PHE A 8 8.763 16.504 0.566 1.00 0.00 C ATOM 133 CE2 PHE A 8 10.896 16.863 -0.382 1.00 0.00 C ATOM 134 CZ PHE A 8 9.585 17.219 -0.228 1.00 0.00 C ATOM 0 H PHE A 8 9.192 13.809 -0.647 1.00 0.00 H new ATOM 0 HA PHE A 8 11.604 12.284 0.186 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.358 13.532 2.451 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.974 13.800 1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.596 14.880 1.877 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.372 15.441 0.098 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.727 16.790 0.675 1.00 0.00 H new ATOM 0 HE2 PHE A 8 11.556 17.458 -0.996 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.203 18.084 -0.749 1.00 0.00 H new ATOM 144 N ARG A 9 8.541 11.579 0.099 1.00 0.00 N ATOM 145 CA ARG A 9 7.496 10.610 0.436 1.00 0.00 C ATOM 146 C ARG A 9 8.064 9.224 0.491 1.00 0.00 C ATOM 147 O ARG A 9 7.452 8.327 1.068 1.00 0.00 O ATOM 148 CB ARG A 9 6.331 10.553 -0.570 1.00 0.00 C ATOM 149 CG ARG A 9 6.780 10.200 -1.996 1.00 0.00 C ATOM 150 CD ARG A 9 5.616 10.177 -2.998 1.00 0.00 C ATOM 151 NE ARG A 9 4.797 8.951 -2.755 1.00 0.00 N ATOM 152 CZ ARG A 9 5.165 7.749 -3.296 1.00 0.00 C ATOM 153 NH1 ARG A 9 6.291 7.654 -4.063 1.00 0.00 N ATOM 154 NH2 ARG A 9 4.406 6.641 -3.065 1.00 0.00 N ATOM 0 H ARG A 9 8.364 12.108 -0.755 1.00 0.00 H new ATOM 0 HA ARG A 9 7.114 10.951 1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.603 9.815 -0.232 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.824 11.518 -0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.524 10.924 -2.327 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.266 9.224 -1.988 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.002 11.070 -2.884 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.997 10.180 -4.019 1.00 0.00 H new ATOM 0 HE ARG A 9 3.956 9.011 -2.181 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.862 8.481 -4.235 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.561 6.756 -4.464 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.566 6.709 -2.490 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.678 5.744 -3.467 1.00 0.00 H new ATOM 168 N ASN A 10 9.243 9.005 -0.125 1.00 0.00 N ATOM 169 CA ASN A 10 9.847 7.697 -0.095 1.00 0.00 C ATOM 170 C ASN A 10 10.215 7.406 1.338 1.00 0.00 C ATOM 171 O ASN A 10 10.471 6.263 1.710 1.00 0.00 O ATOM 172 CB ASN A 10 11.083 7.590 -1.008 1.00 0.00 C ATOM 173 CG ASN A 10 10.673 7.654 -2.480 1.00 0.00 C ATOM 174 OD1 ASN A 10 9.897 6.821 -2.946 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.183 8.675 -3.228 1.00 0.00 N ATOM 0 H ASN A 10 9.772 9.713 -0.634 1.00 0.00 H new ATOM 0 HA ASN A 10 9.135 6.965 -0.477 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.779 8.399 -0.783 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.607 6.655 -0.811 1.00 0.00 H new ATOM 0 HD21 ASN A 10 10.923 8.767 -4.210 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.824 9.346 -2.805 1.00 0.00 H new ATOM 181 N PHE A 11 10.252 8.474 2.170 1.00 0.00 N ATOM 182 CA PHE A 11 10.522 8.328 3.571 1.00 0.00 C ATOM 183 C PHE A 11 9.269 8.796 4.273 1.00 0.00 C ATOM 184 O PHE A 11 8.489 7.986 4.771 1.00 0.00 O ATOM 185 CB PHE A 11 11.711 9.181 4.063 1.00 0.00 C ATOM 186 CG PHE A 11 13.029 8.768 3.489 1.00 0.00 C ATOM 187 CD1 PHE A 11 13.520 9.374 2.351 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.775 7.777 4.092 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.734 8.996 1.828 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.988 7.399 3.566 1.00 0.00 C ATOM 191 CZ PHE A 11 15.468 8.008 2.435 1.00 0.00 C ATOM 0 H PHE A 11 10.095 9.436 1.869 1.00 0.00 H new ATOM 0 HA PHE A 11 10.788 7.292 3.779 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.526 10.225 3.810 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.764 9.121 5.150 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.947 10.151 1.867 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.404 7.294 4.984 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.111 9.478 0.938 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.564 6.621 4.045 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.421 7.711 2.023 1.00 0.00 H new ATOM 201 N ILE A 12 9.039 10.139 4.289 1.00 0.00 N ATOM 202 CA ILE A 12 7.925 10.729 4.894 1.00 0.00 C ATOM 203 C ILE A 12 8.060 12.139 4.473 1.00 0.00 C ATOM 204 O ILE A 12 9.166 12.654 4.312 1.00 0.00 O ATOM 205 CB ILE A 12 7.841 10.644 6.409 1.00 0.00 C ATOM 206 CG1 ILE A 12 7.694 12.026 7.072 1.00 0.00 C ATOM 207 CG2 ILE A 12 9.050 9.879 6.991 1.00 0.00 C ATOM 208 CD1 ILE A 12 9.011 12.803 7.188 1.00 0.00 C ATOM 0 H ILE A 12 9.670 10.814 3.856 1.00 0.00 H new ATOM 0 HA ILE A 12 7.017 10.209 4.589 1.00 0.00 H new ATOM 0 HB ILE A 12 6.934 10.085 6.640 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.983 12.620 6.498 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.271 11.897 8.068 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.964 9.834 8.077 1.00 0.00 H new ATOM 0 HG22 ILE A 12 9.070 8.867 6.586 1.00 0.00 H new ATOM 0 HG23 ILE A 12 9.971 10.396 6.722 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.825 13.765 7.665 1.00 0.00 H new ATOM 0 HD12 ILE A 12 9.719 12.231 7.788 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.426 12.965 6.193 1.00 0.00 H new