USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 81 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 6 LYS NZ :NH3+ 163:sc= -0.0195 (180deg=-0.374) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 68 N PHE A 5 -2.512 -4.784 0.758 1.00 0.00 N ATOM 69 CA PHE A 5 -2.921 -3.801 -0.284 1.00 0.00 C ATOM 70 C PHE A 5 -3.966 -2.844 0.293 1.00 0.00 C ATOM 71 O PHE A 5 -3.890 -1.644 0.119 1.00 0.00 O ATOM 72 CB PHE A 5 -3.520 -4.548 -1.478 1.00 0.00 C ATOM 73 CG PHE A 5 -2.411 -5.152 -2.308 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.831 -6.366 -1.921 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.964 -4.498 -3.462 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.803 -6.926 -2.688 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.936 -5.059 -4.230 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.356 -6.272 -3.844 1.00 0.00 C ATOM 0 HA PHE A 5 -2.049 -3.232 -0.607 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.194 -5.330 -1.129 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.113 -3.865 -2.087 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.177 -6.870 -1.031 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.412 -3.561 -3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.354 -7.862 -2.389 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.591 -4.555 -5.121 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.436 -6.705 -4.437 1.00 0.00 H new ATOM 88 N LYS A 6 -4.944 -3.367 0.975 1.00 0.00 N ATOM 89 CA LYS A 6 -5.997 -2.492 1.562 1.00 0.00 C ATOM 90 C LYS A 6 -5.412 -1.703 2.736 1.00 0.00 C ATOM 91 O LYS A 6 -5.585 -0.504 2.834 1.00 0.00 O ATOM 92 CB LYS A 6 -7.161 -3.352 2.057 1.00 0.00 C ATOM 93 CG LYS A 6 -8.333 -2.451 2.451 1.00 0.00 C ATOM 94 CD LYS A 6 -9.454 -3.302 3.052 1.00 0.00 C ATOM 95 CE LYS A 6 -10.474 -2.391 3.734 1.00 0.00 C ATOM 96 NZ LYS A 6 -10.994 -1.400 2.749 1.00 0.00 N ATOM 0 H LYS A 6 -5.061 -4.365 1.152 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.355 -1.799 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.470 -4.048 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.846 -3.951 2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.004 -1.703 3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.700 -1.912 1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.939 -3.888 2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.042 -4.009 3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.295 -2.984 4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.011 -1.875 4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.873 -0.979 3.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.286 -0.652 2.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.186 -1.877 1.845 1.00 0.00 H new ATOM 110 N ARG A 7 -4.721 -2.361 3.626 1.00 0.00 N ATOM 111 CA ARG A 7 -4.129 -1.641 4.788 1.00 0.00 C ATOM 112 C ARG A 7 -3.397 -0.396 4.291 1.00 0.00 C ATOM 113 O ARG A 7 -3.243 0.577 5.004 1.00 0.00 O ATOM 114 CB ARG A 7 -3.143 -2.558 5.515 1.00 0.00 C ATOM 115 CG ARG A 7 -3.897 -3.751 6.107 1.00 0.00 C ATOM 116 CD ARG A 7 -2.977 -4.513 7.062 1.00 0.00 C ATOM 117 NE ARG A 7 -3.702 -5.694 7.610 1.00 0.00 N ATOM 118 CZ ARG A 7 -3.037 -6.649 8.203 1.00 0.00 C ATOM 119 NH1 ARG A 7 -1.741 -6.569 8.314 1.00 0.00 N ATOM 120 NH2 ARG A 7 -3.673 -7.682 8.686 1.00 0.00 N ATOM 0 H ARG A 7 -4.541 -3.365 3.599 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.922 -1.349 5.476 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.376 -2.906 4.823 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.633 -2.008 6.306 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.785 -3.407 6.638 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.238 -4.411 5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.077 -4.836 6.538 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.656 -3.860 7.874 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.716 -5.756 7.522 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.246 -5.760 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.222 -7.315 8.777 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.688 -7.742 8.600 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.155 -8.429 9.149 1.00 0.00 H new ATOM 134 N ASN A 8 -2.947 -0.419 3.070 1.00 0.00 N ATOM 135 CA ASN A 8 -2.229 0.749 2.512 1.00 0.00 C ATOM 136 C ASN A 8 -3.243 1.811 2.090 1.00 0.00 C ATOM 137 O ASN A 8 -3.260 2.913 2.601 1.00 0.00 O ATOM 138 CB ASN A 8 -1.417 0.301 1.296 1.00 0.00 C ATOM 139 CG ASN A 8 -0.137 -0.397 1.763 1.00 0.00 C ATOM 140 OD1 ASN A 8 0.787 0.245 2.217 1.00 0.00 O ATOM 141 ND2 ASN A 8 -0.046 -1.696 1.667 1.00 0.00 N ATOM 0 H ASN A 8 -3.049 -1.207 2.431 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.560 1.168 3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.009 -0.376 0.680 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.168 1.161 0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.802 -2.172 1.974 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.823 -2.235 1.285 1.00 0.00 H new ATOM 148 N ARG A 9 -4.090 1.481 1.160 1.00 0.00 N ATOM 149 CA ARG A 9 -5.112 2.451 0.694 1.00 0.00 C ATOM 150 C ARG A 9 -5.973 2.888 1.878 1.00 0.00 C ATOM 151 O ARG A 9 -6.788 3.783 1.773 1.00 0.00 O ATOM 152 CB ARG A 9 -5.990 1.784 -0.362 1.00 0.00 C ATOM 153 CG ARG A 9 -6.738 2.854 -1.175 1.00 0.00 C ATOM 154 CD ARG A 9 -5.878 3.331 -2.359 1.00 0.00 C ATOM 155 NE ARG A 9 -6.554 3.006 -3.655 1.00 0.00 N ATOM 156 CZ ARG A 9 -7.065 1.821 -3.884 1.00 0.00 C ATOM 157 NH1 ARG A 9 -6.952 0.869 -3.001 1.00 0.00 N ATOM 158 NH2 ARG A 9 -7.680 1.589 -5.011 1.00 0.00 N ATOM 0 H ARG A 9 -4.118 0.572 0.699 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.623 3.325 0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.376 1.174 -1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.704 1.114 0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.680 2.447 -1.543 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.985 3.700 -0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.712 4.406 -2.287 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.899 2.854 -2.322 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.618 3.724 -4.377 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.463 1.043 -2.123 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.353 -0.050 -3.188 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.761 2.328 -5.709 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.079 0.668 -5.194 1.00 0.00 H new ATOM 172 N ALA A 10 -5.798 2.261 3.007 1.00 0.00 N ATOM 173 CA ALA A 10 -6.607 2.635 4.197 1.00 0.00 C ATOM 174 C ALA A 10 -6.500 4.141 4.426 1.00 0.00 C ATOM 175 O ALA A 10 -7.455 4.792 4.802 1.00 0.00 O ATOM 176 CB ALA A 10 -6.087 1.889 5.428 1.00 0.00 C ATOM 0 H ALA A 10 -5.129 1.506 3.156 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.650 2.365 4.029 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.682 2.165 6.299 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.164 0.815 5.262 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.044 2.155 5.601 1.00 0.00 H new ATOM 182 N ALA A 11 -5.346 4.696 4.186 1.00 0.00 N ATOM 183 CA ALA A 11 -5.158 6.163 4.366 1.00 0.00 C ATOM 184 C ALA A 11 -4.681 6.742 3.039 1.00 0.00 C ATOM 185 O ALA A 11 -3.989 7.737 2.993 1.00 0.00 O ATOM 186 CB ALA A 11 -4.106 6.416 5.450 1.00 0.00 C ATOM 0 H ALA A 11 -4.517 4.192 3.870 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.093 6.634 4.670 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.969 7.489 5.581 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.439 5.975 6.390 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.160 5.963 5.152 1.00 0.00 H new ATOM 192 N LEU A 12 -5.036 6.091 1.962 1.00 0.00 N ATOM 193 CA LEU A 12 -4.612 6.538 0.610 1.00 0.00 C ATOM 194 C LEU A 12 -3.184 6.065 0.396 1.00 0.00 C ATOM 195 O LEU A 12 -2.351 6.773 -0.135 1.00 0.00 O ATOM 196 CB LEU A 12 -4.683 8.063 0.487 1.00 0.00 C ATOM 197 CG LEU A 12 -6.042 8.582 0.981 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.286 9.966 0.389 1.00 0.00 C ATOM 199 CD2 LEU A 12 -7.171 7.648 0.527 1.00 0.00 C ATOM 0 H LEU A 12 -5.614 5.251 1.967 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.278 6.118 -0.144 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.881 8.518 1.068 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.531 8.357 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.030 8.624 2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.249 10.344 0.733 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.494 10.643 0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.290 9.901 -0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.126 8.031 0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.186 7.598 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.004 6.651 0.934 1.00 0.00 H new ATOM 211 N GLU A 13 -2.891 4.869 0.833 1.00 0.00 N ATOM 212 CA GLU A 13 -1.511 4.345 0.684 1.00 0.00 C ATOM 213 C GLU A 13 -0.554 5.365 1.284 1.00 0.00 C ATOM 214 O GLU A 13 0.616 5.417 0.967 1.00 0.00 O ATOM 215 CB GLU A 13 -1.209 4.118 -0.792 1.00 0.00 C ATOM 216 CG GLU A 13 0.278 3.789 -0.989 1.00 0.00 C ATOM 217 CD GLU A 13 0.443 2.832 -2.172 1.00 0.00 C ATOM 218 OE1 GLU A 13 -0.427 2.825 -3.029 1.00 0.00 O ATOM 219 OE2 GLU A 13 1.435 2.123 -2.201 1.00 0.00 O ATOM 0 H GLU A 13 -3.550 4.236 1.286 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.399 3.392 1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.822 3.302 -1.174 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.470 5.008 -1.364 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.842 4.704 -1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.683 3.337 -0.084 1.00 0.00 H new