USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 79 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 8 ASN : amide:sc= -0.076 X(o=-0.076,f=-0.53) USER MOD Single : A 9 GLN : amide:sc= -0.0227 X(o=-0.023,f=-0.23) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.076 -0.157 5.430 1.00 0.00 N ATOM 60 CA LEU A 5 8.055 0.144 6.510 1.00 0.00 C ATOM 61 C LEU A 5 9.446 -0.321 6.081 1.00 0.00 C ATOM 62 O LEU A 5 10.442 0.305 6.384 1.00 0.00 O ATOM 63 CB LEU A 5 7.650 -0.599 7.783 1.00 0.00 C ATOM 64 CG LEU A 5 8.110 0.198 9.002 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.608 -0.478 10.279 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.640 0.258 9.025 1.00 0.00 C ATOM 0 HA LEU A 5 8.068 1.218 6.698 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.569 -0.735 7.810 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.096 -1.593 7.795 1.00 0.00 H new ATOM 0 HG LEU A 5 7.706 1.209 8.945 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.938 0.093 11.147 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.519 -0.520 10.265 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.009 -1.490 10.337 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.969 0.827 9.895 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.043 -0.753 9.079 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.999 0.743 8.117 1.00 0.00 H new ATOM 78 N ALA A 6 9.524 -1.422 5.383 1.00 0.00 N ATOM 79 CA ALA A 6 10.854 -1.929 4.944 1.00 0.00 C ATOM 80 C ALA A 6 11.294 -1.190 3.674 1.00 0.00 C ATOM 81 O ALA A 6 12.434 -0.792 3.545 1.00 0.00 O ATOM 82 CB ALA A 6 10.760 -3.429 4.658 1.00 0.00 C ATOM 0 H ALA A 6 8.726 -1.990 5.099 1.00 0.00 H new ATOM 0 HA ALA A 6 11.585 -1.756 5.733 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.733 -3.800 4.337 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.452 -3.953 5.563 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.027 -3.604 3.870 1.00 0.00 H new ATOM 105 N ASN A 8 11.290 1.473 3.065 1.00 0.00 N ATOM 106 CA ASN A 8 12.004 2.657 3.601 1.00 0.00 C ATOM 107 C ASN A 8 13.507 2.511 3.350 1.00 0.00 C ATOM 108 O ASN A 8 14.155 3.414 2.860 1.00 0.00 O ATOM 109 CB ASN A 8 11.763 2.697 5.109 1.00 0.00 C ATOM 110 CG ASN A 8 11.825 4.137 5.610 1.00 0.00 C ATOM 111 OD1 ASN A 8 11.258 5.031 5.012 1.00 0.00 O ATOM 112 ND2 ASN A 8 12.492 4.395 6.699 1.00 0.00 N ATOM 0 HA ASN A 8 11.645 3.566 3.117 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.790 2.264 5.342 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.512 2.093 5.621 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.540 5.350 7.053 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.966 3.642 7.197 1.00 0.00 H new ATOM 119 N GLN A 9 14.071 1.382 3.692 1.00 0.00 N ATOM 120 CA GLN A 9 15.534 1.189 3.482 1.00 0.00 C ATOM 121 C GLN A 9 15.810 0.821 2.023 1.00 0.00 C ATOM 122 O GLN A 9 16.821 1.194 1.462 1.00 0.00 O ATOM 123 CB GLN A 9 16.047 0.073 4.398 1.00 0.00 C ATOM 124 CG GLN A 9 15.233 -1.205 4.179 1.00 0.00 C ATOM 125 CD GLN A 9 16.002 -2.400 4.747 1.00 0.00 C ATOM 126 OE1 GLN A 9 17.150 -2.612 4.412 1.00 0.00 O ATOM 127 NE2 GLN A 9 15.414 -3.197 5.598 1.00 0.00 N ATOM 0 H GLN A 9 13.582 0.588 4.106 1.00 0.00 H new ATOM 0 HA GLN A 9 16.051 2.119 3.720 1.00 0.00 H new ATOM 0 HB2 GLN A 9 17.101 -0.119 4.195 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.975 0.385 5.440 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.262 -1.119 4.666 1.00 0.00 H new ATOM 0 HG3 GLN A 9 15.045 -1.352 3.115 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.450 -3.020 5.880 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.919 -3.996 5.981 1.00 0.00 H new ATOM 153 N PHE A 11 14.725 2.019 -0.384 1.00 0.00 N ATOM 154 CA PHE A 11 14.740 3.282 -1.156 1.00 0.00 C ATOM 155 C PHE A 11 16.088 3.987 -0.981 1.00 0.00 C ATOM 156 O PHE A 11 16.528 4.729 -1.837 1.00 0.00 O ATOM 157 CB PHE A 11 13.625 4.156 -0.619 1.00 0.00 C ATOM 158 CG PHE A 11 13.590 5.466 -1.368 1.00 0.00 C ATOM 159 CD1 PHE A 11 14.565 6.441 -1.122 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.584 5.704 -2.313 1.00 0.00 C ATOM 161 CE1 PHE A 11 14.532 7.655 -1.819 1.00 0.00 C ATOM 162 CE2 PHE A 11 12.552 6.919 -3.009 1.00 0.00 C ATOM 163 CZ PHE A 11 13.526 7.894 -2.763 1.00 0.00 C ATOM 0 HA PHE A 11 14.596 3.085 -2.218 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.669 3.643 -0.721 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.776 4.340 0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 11 15.342 6.257 -0.395 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.834 4.951 -2.505 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.283 8.407 -1.628 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.775 7.104 -3.736 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.501 8.830 -3.301 1.00 0.00 H new ATOM 173 N ALA A 12 16.740 3.767 0.128 1.00 0.00 N ATOM 174 CA ALA A 12 18.055 4.430 0.368 1.00 0.00 C ATOM 175 C ALA A 12 19.167 3.656 -0.344 1.00 0.00 C ATOM 176 O ALA A 12 20.119 4.232 -0.832 1.00 0.00 O ATOM 177 CB ALA A 12 18.341 4.460 1.870 1.00 0.00 C ATOM 0 H ALA A 12 16.419 3.156 0.879 1.00 0.00 H new ATOM 0 HA ALA A 12 18.020 5.447 -0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.301 4.944 2.048 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.554 5.017 2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.372 3.441 2.255 1.00 0.00 H new ATOM 183 N ARG A 13 19.061 2.358 -0.407 1.00 0.00 N ATOM 184 CA ARG A 13 20.121 1.561 -1.085 1.00 0.00 C ATOM 185 C ARG A 13 19.865 1.546 -2.592 1.00 0.00 C ATOM 186 O ARG A 13 20.773 1.376 -3.382 1.00 0.00 O ATOM 187 CB ARG A 13 20.108 0.126 -0.553 1.00 0.00 C ATOM 188 CG ARG A 13 21.282 -0.650 -1.153 1.00 0.00 C ATOM 189 CD ARG A 13 21.182 -2.124 -0.751 1.00 0.00 C ATOM 190 NE ARG A 13 21.188 -2.237 0.734 1.00 0.00 N ATOM 191 CZ ARG A 13 20.973 -3.393 1.302 1.00 0.00 C ATOM 192 NH1 ARG A 13 19.750 -3.805 1.500 1.00 0.00 N ATOM 193 NH2 ARG A 13 21.980 -4.137 1.672 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.289 1.816 -0.020 1.00 0.00 H new ATOM 0 HA ARG A 13 21.093 2.012 -0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.178 0.129 0.535 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.167 -0.360 -0.810 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.275 -0.557 -2.239 1.00 0.00 H new ATOM 0 HG3 ARG A 13 22.225 -0.230 -0.803 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.269 -2.561 -1.156 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.017 -2.684 -1.172 1.00 0.00 H new ATOM 0 HE ARG A 13 21.360 -1.411 1.308 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.963 -3.224 1.211 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.582 -4.708 1.944 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.936 -3.815 1.517 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.811 -5.040 2.116 1.00 0.00 H new ATOM 224 N LEU A 15 19.548 3.820 -4.560 1.00 0.00 N ATOM 225 CA LEU A 15 20.466 4.798 -5.201 1.00 0.00 C ATOM 226 C LEU A 15 21.758 4.082 -5.601 1.00 0.00 C ATOM 227 O LEU A 15 22.393 4.423 -6.579 1.00 0.00 O ATOM 228 CB LEU A 15 20.784 5.916 -4.206 1.00 0.00 C ATOM 229 CG LEU A 15 21.602 5.348 -3.042 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.089 5.294 -3.421 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.420 6.242 -1.814 1.00 0.00 C ATOM 0 HA LEU A 15 19.996 5.225 -6.087 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.341 6.711 -4.702 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.860 6.359 -3.833 1.00 0.00 H new ATOM 0 HG LEU A 15 21.256 4.339 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.662 4.889 -2.587 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.219 4.656 -4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.443 6.299 -3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.001 5.841 -0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.764 7.250 -2.044 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.366 6.272 -1.539 1.00 0.00 H new ATOM 243 N ALA A 16 22.149 3.091 -4.847 1.00 0.00 N ATOM 244 CA ALA A 16 23.398 2.347 -5.172 1.00 0.00 C ATOM 245 C ALA A 16 23.449 2.062 -6.675 1.00 0.00 C ATOM 246 O ALA A 16 24.507 2.000 -7.269 1.00 0.00 O ATOM 247 CB ALA A 16 23.411 1.026 -4.401 1.00 0.00 C ATOM 0 H ALA A 16 21.655 2.764 -4.017 1.00 0.00 H new ATOM 0 HA ALA A 16 24.264 2.945 -4.890 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.323 0.477 -4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.374 1.229 -3.331 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.545 0.429 -4.687 1.00 0.00 H new ATOM 253 N ASN A 17 22.313 1.889 -7.294 1.00 0.00 N ATOM 254 CA ASN A 17 22.297 1.609 -8.757 1.00 0.00 C ATOM 255 C ASN A 17 21.436 2.658 -9.465 1.00 0.00 C ATOM 256 O ASN A 17 21.948 3.582 -10.064 1.00 0.00 O ATOM 257 CB ASN A 17 21.709 0.216 -9.000 1.00 0.00 C ATOM 258 CG ASN A 17 22.543 -0.827 -8.253 1.00 0.00 C ATOM 259 OD1 ASN A 17 23.679 -1.082 -8.607 1.00 0.00 O ATOM 260 ND2 ASN A 17 22.025 -1.445 -7.228 1.00 0.00 N ATOM 0 H ASN A 17 21.396 1.930 -6.850 1.00 0.00 H new ATOM 0 HA ASN A 17 23.313 1.648 -9.149 1.00 0.00 H new ATOM 0 HB2 ASN A 17 20.674 0.182 -8.659 1.00 0.00 H new ATOM 0 HB3 ASN A 17 21.701 -0.006 -10.067 1.00 0.00 H new ATOM 0 HD21 ASN A 17 22.572 -2.142 -6.723 1.00 0.00 H new ATOM 0 HD22 ASN A 17 21.073 -1.231 -6.931 1.00 0.00 H new