USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 12 ASN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 85:sc= 0.917 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.039 -1.304 2.595 1.00 0.00 N ATOM 77 CA PHE A 7 -5.271 -2.470 2.070 1.00 0.00 C ATOM 78 C PHE A 7 -4.271 -2.008 1.007 1.00 0.00 C ATOM 79 O PHE A 7 -3.073 -2.054 1.206 1.00 0.00 O ATOM 80 CB PHE A 7 -6.323 -3.391 1.452 1.00 0.00 C ATOM 81 CG PHE A 7 -5.841 -4.821 1.518 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.379 -5.349 2.729 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.857 -5.618 0.368 1.00 0.00 C ATOM 84 CE1 PHE A 7 -4.933 -6.674 2.790 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.410 -6.944 0.428 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.947 -7.472 1.639 1.00 0.00 C ATOM 0 HA PHE A 7 -4.697 -2.972 2.849 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.269 -3.290 1.985 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.508 -3.106 0.416 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.367 -4.734 3.617 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.214 -5.211 -0.566 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.578 -7.081 3.725 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.423 -7.559 -0.460 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.601 -8.494 1.686 1.00 0.00 H new ATOM 96 N PHE A 8 -4.753 -1.563 -0.121 1.00 0.00 N ATOM 97 CA PHE A 8 -3.829 -1.099 -1.196 1.00 0.00 C ATOM 98 C PHE A 8 -2.785 -0.139 -0.617 1.00 0.00 C ATOM 99 O PHE A 8 -1.597 -0.377 -0.697 1.00 0.00 O ATOM 100 CB PHE A 8 -4.724 -0.375 -2.202 1.00 0.00 C ATOM 101 CG PHE A 8 -3.878 0.170 -3.327 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.107 1.322 -3.128 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.864 -0.475 -4.569 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.322 1.828 -4.172 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.080 0.031 -5.613 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.309 1.182 -5.414 1.00 0.00 C ATOM 0 H PHE A 8 -5.746 -1.500 -0.345 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.283 -1.923 -1.656 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.475 -1.060 -2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.260 0.436 -1.710 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.118 1.820 -2.170 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.458 -1.364 -4.722 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.727 2.716 -4.019 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.070 -0.467 -6.571 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.704 1.572 -6.219 1.00 0.00 H new ATOM 116 N ARG A 9 -3.221 0.946 -0.037 1.00 0.00 N ATOM 117 CA ARG A 9 -2.253 1.919 0.546 1.00 0.00 C ATOM 118 C ARG A 9 -1.292 1.204 1.498 1.00 0.00 C ATOM 119 O ARG A 9 -0.090 1.365 1.420 1.00 0.00 O ATOM 120 CB ARG A 9 -3.115 2.926 1.309 1.00 0.00 C ATOM 121 CG ARG A 9 -2.358 4.249 1.440 1.00 0.00 C ATOM 122 CD ARG A 9 -2.339 4.684 2.907 1.00 0.00 C ATOM 123 NE ARG A 9 -1.460 5.885 2.941 1.00 0.00 N ATOM 124 CZ ARG A 9 -1.910 7.010 3.425 1.00 0.00 C ATOM 125 NH1 ARG A 9 -2.449 7.039 4.613 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.819 8.105 2.721 1.00 0.00 N ATOM 0 H ARG A 9 -4.204 1.201 0.058 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.642 2.401 -0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.058 3.084 0.785 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.361 2.536 2.297 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.339 4.135 1.070 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.835 5.015 0.829 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.342 4.919 3.262 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.951 3.893 3.548 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.506 5.828 2.586 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.518 6.183 5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.801 7.918 4.992 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.396 8.081 1.793 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.171 8.985 3.099 1.00 0.00 H new ATOM 140 N LEU A 10 -1.811 0.414 2.399 1.00 0.00 N ATOM 141 CA LEU A 10 -0.927 -0.311 3.354 1.00 0.00 C ATOM 142 C LEU A 10 0.153 -1.085 2.593 1.00 0.00 C ATOM 143 O LEU A 10 1.330 -0.958 2.865 1.00 0.00 O ATOM 144 CB LEU A 10 -1.852 -1.272 4.100 1.00 0.00 C ATOM 145 CG LEU A 10 -1.082 -1.945 5.237 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.778 -1.655 6.568 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.044 -3.457 5.002 1.00 0.00 C ATOM 0 H LEU A 10 -2.809 0.240 2.514 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.411 0.367 4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.710 -0.731 4.499 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.240 -2.025 3.414 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.065 -1.555 5.266 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.229 -2.135 7.378 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.806 -0.579 6.737 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.796 -2.045 6.539 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.495 -3.937 5.812 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.062 -3.846 4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.548 -3.666 4.054 1.00 0.00 H new ATOM 159 N PHE A 11 -0.240 -1.887 1.641 1.00 0.00 N ATOM 160 CA PHE A 11 0.765 -2.669 0.863 1.00 0.00 C ATOM 161 C PHE A 11 1.750 -1.723 0.172 1.00 0.00 C ATOM 162 O PHE A 11 2.950 -1.862 0.298 1.00 0.00 O ATOM 163 CB PHE A 11 -0.052 -3.443 -0.171 1.00 0.00 C ATOM 164 CG PHE A 11 0.508 -4.838 -0.313 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.580 -5.680 0.803 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.954 -5.290 -1.561 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.099 -6.974 0.671 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.473 -6.583 -1.693 1.00 0.00 C ATOM 169 CZ PHE A 11 1.546 -7.425 -0.577 1.00 0.00 C ATOM 0 H PHE A 11 -1.212 -2.035 1.368 1.00 0.00 H new ATOM 0 HA PHE A 11 1.354 -3.332 1.496 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.097 -3.489 0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.024 -2.929 -1.132 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.235 -5.332 1.766 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.897 -4.641 -2.422 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.154 -7.624 1.532 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.817 -6.931 -2.656 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.947 -8.423 -0.679 1.00 0.00 H new ATOM 179 N ASN A 12 1.253 -0.763 -0.557 1.00 0.00 N ATOM 180 CA ASN A 12 2.162 0.191 -1.256 1.00 0.00 C ATOM 181 C ASN A 12 3.105 0.854 -0.250 1.00 0.00 C ATOM 182 O ASN A 12 4.311 0.815 -0.396 1.00 0.00 O ATOM 183 CB ASN A 12 1.236 1.230 -1.889 1.00 0.00 C ATOM 184 CG ASN A 12 2.073 2.288 -2.610 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.174 1.933 -3.213 1.00 0.00 O flip ATOM 186 ND2 ASN A 12 1.721 3.451 -2.624 1.00 0.00 N flip ATOM 0 H ASN A 12 0.257 -0.597 -0.700 1.00 0.00 H new ATOM 0 HA ASN A 12 2.787 -0.303 -2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.557 0.747 -2.592 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.620 1.699 -1.122 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.860 3.729 -2.153 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.286 4.149 -3.107 1.00 0.00 H new ATOM 193 N ARG A 13 2.567 1.464 0.770 1.00 0.00 N ATOM 194 CA ARG A 13 3.434 2.130 1.784 1.00 0.00 C ATOM 195 C ARG A 13 4.466 1.138 2.331 1.00 0.00 C ATOM 196 O ARG A 13 5.652 1.398 2.327 1.00 0.00 O ATOM 197 CB ARG A 13 2.478 2.574 2.893 1.00 0.00 C ATOM 198 CG ARG A 13 3.283 3.145 4.062 1.00 0.00 C ATOM 199 CD ARG A 13 3.467 2.065 5.131 1.00 0.00 C ATOM 200 NE ARG A 13 2.105 1.843 5.692 1.00 0.00 N ATOM 201 CZ ARG A 13 1.966 1.372 6.901 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.356 0.158 7.177 1.00 0.00 N ATOM 203 NH2 ARG A 13 1.437 2.115 7.835 1.00 0.00 N ATOM 0 H ARG A 13 1.564 1.530 0.946 1.00 0.00 H new ATOM 0 HA ARG A 13 3.990 2.969 1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.786 3.326 2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.877 1.729 3.230 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.254 3.495 3.712 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.768 4.007 4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.871 1.149 4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.164 2.389 5.904 1.00 0.00 H new ATOM 0 HE ARG A 13 1.281 2.059 5.131 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.770 -0.423 6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.247 -0.210 8.122 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.132 3.064 7.620 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.329 1.746 8.780 1.00 0.00 H new ATOM 217 N SER A 14 4.021 0.004 2.799 1.00 0.00 N ATOM 218 CA SER A 14 4.978 -1.003 3.344 1.00 0.00 C ATOM 219 C SER A 14 6.050 -1.332 2.302 1.00 0.00 C ATOM 220 O SER A 14 7.220 -1.438 2.613 1.00 0.00 O ATOM 221 CB SER A 14 4.126 -2.236 3.643 1.00 0.00 C ATOM 222 OG SER A 14 3.796 -2.254 5.025 1.00 0.00 O ATOM 0 H SER A 14 3.039 -0.269 2.828 1.00 0.00 H new ATOM 0 HA SER A 14 5.498 -0.641 4.231 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.218 -2.220 3.041 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.670 -3.142 3.375 1.00 0.00 H new ATOM 0 HG SER A 14 3.248 -3.043 5.220 1.00 0.00 H new ATOM 228 N PHE A 15 5.662 -1.490 1.066 1.00 0.00 N ATOM 229 CA PHE A 15 6.660 -1.811 0.006 1.00 0.00 C ATOM 230 C PHE A 15 7.658 -0.660 -0.147 1.00 0.00 C ATOM 231 O PHE A 15 8.855 -0.846 -0.053 1.00 0.00 O ATOM 232 CB PHE A 15 5.839 -1.983 -1.273 1.00 0.00 C ATOM 233 CG PHE A 15 5.939 -3.413 -1.746 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.133 -3.885 -2.301 1.00 0.00 C ATOM 235 CD2 PHE A 15 4.835 -4.267 -1.632 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.226 -5.212 -2.742 1.00 0.00 C ATOM 237 CE2 PHE A 15 4.927 -5.593 -2.071 1.00 0.00 C ATOM 238 CZ PHE A 15 6.122 -6.065 -2.625 1.00 0.00 C ATOM 0 H PHE A 15 4.697 -1.411 0.744 1.00 0.00 H new ATOM 0 HA PHE A 15 7.239 -2.704 0.241 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.797 -1.722 -1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.204 -1.307 -2.046 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.984 -3.226 -2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.912 -3.902 -1.205 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.148 -5.576 -3.171 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.076 -6.252 -1.982 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.193 -7.088 -2.963 1.00 0.00 H new ATOM 248 N THR A 16 7.174 0.529 -0.382 1.00 0.00 N ATOM 249 CA THR A 16 8.095 1.691 -0.540 1.00 0.00 C ATOM 250 C THR A 16 8.832 1.964 0.773 1.00 0.00 C ATOM 251 O THR A 16 10.004 2.287 0.783 1.00 0.00 O ATOM 252 CB THR A 16 7.188 2.869 -0.901 1.00 0.00 C ATOM 253 OG1 THR A 16 5.994 2.379 -1.496 1.00 0.00 O ATOM 254 CG2 THR A 16 7.911 3.789 -1.886 1.00 0.00 C ATOM 0 H THR A 16 6.181 0.746 -0.471 1.00 0.00 H new ATOM 0 HA THR A 16 8.856 1.514 -1.300 1.00 0.00 H new ATOM 0 HB THR A 16 6.942 3.429 0.001 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.350 2.147 -0.794 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.264 4.628 -2.142 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.827 4.164 -1.429 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.158 3.232 -2.790 1.00 0.00 H new ATOM 262 N GLN A 17 8.157 1.836 1.882 1.00 0.00 N ATOM 263 CA GLN A 17 8.820 2.088 3.193 1.00 0.00 C ATOM 264 C GLN A 17 9.925 1.055 3.434 1.00 0.00 C ATOM 265 O GLN A 17 11.031 1.392 3.808 1.00 0.00 O ATOM 266 CB GLN A 17 7.710 1.939 4.235 1.00 0.00 C ATOM 267 CG GLN A 17 6.939 3.255 4.351 1.00 0.00 C ATOM 268 CD GLN A 17 7.546 4.105 5.469 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.751 4.206 5.585 1.00 0.00 O ATOM 270 NE2 GLN A 17 6.757 4.724 6.303 1.00 0.00 N ATOM 0 H GLN A 17 7.174 1.568 1.937 1.00 0.00 H new ATOM 0 HA GLN A 17 9.289 3.071 3.236 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.034 1.133 3.949 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.137 1.669 5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.978 3.796 3.406 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.888 3.056 4.561 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.745 4.640 6.206 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.152 5.293 7.052 1.00 0.00 H new