USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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 Set 1.1: A 12 ASN : amide:sc= -1.08! C(o=-0.93!,f=-3.3!) USER MOD Set 1.2: A 16 THR OG1 : rot 113:sc= 0.151 USER MOD Single : A 14 SER OG : rot 98:sc= 1.23 USER MOD Single : A 17 GLN : amide:sc= -0.313 K(o=-0.31,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.101 -1.277 2.235 1.00 0.00 N ATOM 77 CA PHE A 7 -5.150 -2.371 1.883 1.00 0.00 C ATOM 78 C PHE A 7 -4.106 -1.863 0.885 1.00 0.00 C ATOM 79 O PHE A 7 -2.918 -1.940 1.122 1.00 0.00 O ATOM 80 CB PHE A 7 -6.015 -3.459 1.248 1.00 0.00 C ATOM 81 CG PHE A 7 -5.255 -4.763 1.235 1.00 0.00 C ATOM 82 CD1 PHE A 7 -4.645 -5.230 2.404 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.161 -5.506 0.051 1.00 0.00 C ATOM 84 CE1 PHE A 7 -3.940 -6.440 2.391 1.00 0.00 C ATOM 85 CE2 PHE A 7 -4.456 -6.715 0.038 1.00 0.00 C ATOM 86 CZ PHE A 7 -3.845 -7.182 1.208 1.00 0.00 C ATOM 0 HA PHE A 7 -4.605 -2.740 2.752 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.944 -3.573 1.807 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.288 -3.175 0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.718 -4.657 3.317 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.632 -5.146 -0.851 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.470 -6.801 3.294 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.383 -7.288 -0.875 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.300 -8.115 1.198 1.00 0.00 H new ATOM 96 N PHE A 8 -4.542 -1.345 -0.231 1.00 0.00 N ATOM 97 CA PHE A 8 -3.575 -0.832 -1.244 1.00 0.00 C ATOM 98 C PHE A 8 -2.600 0.153 -0.593 1.00 0.00 C ATOM 99 O PHE A 8 -1.399 0.040 -0.738 1.00 0.00 O ATOM 100 CB PHE A 8 -4.435 -0.123 -2.290 1.00 0.00 C ATOM 101 CG PHE A 8 -3.747 -0.187 -3.633 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.355 -0.071 -3.713 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.503 -0.363 -4.798 1.00 0.00 C ATOM 104 CE1 PHE A 8 -1.718 -0.130 -4.959 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.867 -0.422 -6.044 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.474 -0.305 -6.123 1.00 0.00 C ATOM 0 H PHE A 8 -5.526 -1.255 -0.485 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.975 -1.629 -1.683 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.416 -0.593 -2.349 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.596 0.916 -2.001 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.772 0.064 -2.814 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.577 -0.453 -4.736 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.644 -0.040 -5.021 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.450 -0.558 -6.943 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.983 -0.350 -7.084 1.00 0.00 H new ATOM 116 N ARG A 9 -3.108 1.117 0.125 1.00 0.00 N ATOM 117 CA ARG A 9 -2.209 2.108 0.785 1.00 0.00 C ATOM 118 C ARG A 9 -1.228 1.393 1.717 1.00 0.00 C ATOM 119 O ARG A 9 -0.036 1.627 1.677 1.00 0.00 O ATOM 120 CB ARG A 9 -3.143 3.019 1.584 1.00 0.00 C ATOM 121 CG ARG A 9 -3.848 3.987 0.634 1.00 0.00 C ATOM 122 CD ARG A 9 -2.994 5.244 0.456 1.00 0.00 C ATOM 123 NE ARG A 9 -3.766 6.105 -0.482 1.00 0.00 N ATOM 124 CZ ARG A 9 -3.300 6.350 -1.676 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.181 5.382 -2.542 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.953 7.565 -2.003 1.00 0.00 N ATOM 0 H ARG A 9 -4.105 1.262 0.284 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.611 2.668 0.066 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.878 2.421 2.122 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.575 3.574 2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.015 3.509 -0.331 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.827 4.254 1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.829 5.747 1.409 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.012 5.000 0.050 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.659 6.503 -0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.452 4.433 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.817 5.574 -3.475 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.046 8.322 -1.326 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.589 7.758 -2.936 1.00 0.00 H new ATOM 140 N LEU A 10 -1.720 0.523 2.557 1.00 0.00 N ATOM 141 CA LEU A 10 -0.814 -0.206 3.491 1.00 0.00 C ATOM 142 C LEU A 10 0.273 -0.943 2.705 1.00 0.00 C ATOM 143 O LEU A 10 1.450 -0.805 2.974 1.00 0.00 O ATOM 144 CB LEU A 10 -1.716 -1.201 4.223 1.00 0.00 C ATOM 145 CG LEU A 10 -1.306 -1.276 5.694 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.557 -1.373 6.569 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.433 -2.514 5.915 1.00 0.00 C ATOM 0 H LEU A 10 -2.709 0.286 2.637 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.305 0.466 4.182 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.758 -0.892 4.140 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.638 -2.186 3.762 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.745 -0.381 5.961 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.264 -1.426 7.618 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.181 -0.493 6.411 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.119 -2.269 6.303 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.139 -2.570 6.963 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.996 -3.408 5.648 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.459 -2.447 5.292 1.00 0.00 H new ATOM 159 N PHE A 11 -0.112 -1.728 1.735 1.00 0.00 N ATOM 160 CA PHE A 11 0.901 -2.473 0.933 1.00 0.00 C ATOM 161 C PHE A 11 1.873 -1.495 0.268 1.00 0.00 C ATOM 162 O PHE A 11 3.074 -1.672 0.314 1.00 0.00 O ATOM 163 CB PHE A 11 0.092 -3.227 -0.123 1.00 0.00 C ATOM 164 CG PHE A 11 0.759 -4.549 -0.418 1.00 0.00 C ATOM 165 CD1 PHE A 11 2.150 -4.667 -0.332 1.00 0.00 C ATOM 166 CD2 PHE A 11 -0.016 -5.659 -0.778 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.768 -5.892 -0.606 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.602 -6.885 -1.052 1.00 0.00 C ATOM 169 CZ PHE A 11 1.994 -7.002 -0.965 1.00 0.00 C ATOM 0 H PHE A 11 -1.083 -1.885 1.464 1.00 0.00 H new ATOM 0 HA PHE A 11 1.500 -3.147 1.546 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.925 -3.392 0.232 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.019 -2.633 -1.034 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.748 -3.812 -0.054 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.090 -5.569 -0.844 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.842 -5.981 -0.541 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.005 -7.741 -1.331 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.471 -7.948 -1.175 1.00 0.00 H new ATOM 179 N ASN A 12 1.363 -0.466 -0.350 1.00 0.00 N ATOM 180 CA ASN A 12 2.259 0.522 -1.018 1.00 0.00 C ATOM 181 C ASN A 12 3.206 1.153 0.005 1.00 0.00 C ATOM 182 O ASN A 12 4.405 1.197 -0.189 1.00 0.00 O ATOM 183 CB ASN A 12 1.320 1.578 -1.602 1.00 0.00 C ATOM 184 CG ASN A 12 2.137 2.771 -2.098 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.352 2.734 -2.095 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.519 3.838 -2.526 1.00 0.00 N ATOM 0 H ASN A 12 0.365 -0.266 -0.422 1.00 0.00 H new ATOM 0 HA ASN A 12 2.882 0.062 -1.785 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.743 1.152 -2.423 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.606 1.903 -0.845 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.056 4.640 -2.858 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.500 3.870 -2.529 1.00 0.00 H new ATOM 193 N ARG A 13 2.679 1.641 1.095 1.00 0.00 N ATOM 194 CA ARG A 13 3.550 2.268 2.130 1.00 0.00 C ATOM 195 C ARG A 13 4.600 1.265 2.615 1.00 0.00 C ATOM 196 O ARG A 13 5.781 1.550 2.637 1.00 0.00 O ATOM 197 CB ARG A 13 2.602 2.646 3.269 1.00 0.00 C ATOM 198 CG ARG A 13 1.868 3.940 2.914 1.00 0.00 C ATOM 199 CD ARG A 13 2.341 5.066 3.837 1.00 0.00 C ATOM 200 NE ARG A 13 1.524 4.919 5.072 1.00 0.00 N ATOM 201 CZ ARG A 13 1.327 5.949 5.850 1.00 0.00 C ATOM 202 NH1 ARG A 13 1.071 7.119 5.332 1.00 0.00 N ATOM 203 NH2 ARG A 13 1.385 5.807 7.146 1.00 0.00 N ATOM 0 H ARG A 13 1.683 1.633 1.314 1.00 0.00 H new ATOM 0 HA ARG A 13 4.091 3.133 1.746 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.884 1.844 3.440 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.162 2.776 4.195 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.058 4.204 1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.792 3.800 3.016 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.405 4.977 4.055 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.190 6.043 3.378 1.00 0.00 H new ATOM 0 HE ARG A 13 1.118 4.014 5.311 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.025 7.229 4.319 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.917 7.923 5.940 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.584 4.892 7.550 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.231 6.611 7.755 1.00 0.00 H new ATOM 217 N SER A 14 4.179 0.092 3.003 1.00 0.00 N ATOM 218 CA SER A 14 5.154 -0.928 3.486 1.00 0.00 C ATOM 219 C SER A 14 6.202 -1.209 2.408 1.00 0.00 C ATOM 220 O SER A 14 7.386 -1.259 2.676 1.00 0.00 O ATOM 221 CB SER A 14 4.317 -2.177 3.760 1.00 0.00 C ATOM 222 OG SER A 14 3.226 -1.835 4.605 1.00 0.00 O ATOM 0 H SER A 14 3.203 -0.204 3.007 1.00 0.00 H new ATOM 0 HA SER A 14 5.693 -0.597 4.373 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.949 -2.595 2.823 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.931 -2.944 4.232 1.00 0.00 H new ATOM 0 HG SER A 14 2.423 -1.695 4.062 1.00 0.00 H new ATOM 228 N PHE A 15 5.778 -1.394 1.188 1.00 0.00 N ATOM 229 CA PHE A 15 6.752 -1.672 0.093 1.00 0.00 C ATOM 230 C PHE A 15 7.721 -0.497 -0.063 1.00 0.00 C ATOM 231 O PHE A 15 8.924 -0.661 -0.011 1.00 0.00 O ATOM 232 CB PHE A 15 5.898 -1.833 -1.165 1.00 0.00 C ATOM 233 CG PHE A 15 6.797 -2.008 -2.365 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.448 -3.229 -2.581 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.981 -0.950 -3.262 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.281 -3.391 -3.694 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.815 -1.111 -4.375 1.00 0.00 C ATOM 238 CZ PHE A 15 8.465 -2.332 -4.591 1.00 0.00 C ATOM 0 H PHE A 15 4.800 -1.365 0.901 1.00 0.00 H new ATOM 0 HA PHE A 15 7.356 -2.557 0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.239 -2.695 -1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.261 -0.959 -1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.307 -4.046 -1.889 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.479 -0.008 -3.096 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.782 -4.333 -3.861 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.957 -0.294 -5.067 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.108 -2.457 -5.449 1.00 0.00 H new ATOM 248 N THR A 16 7.207 0.687 -0.254 1.00 0.00 N ATOM 249 CA THR A 16 8.100 1.871 -0.412 1.00 0.00 C ATOM 250 C THR A 16 9.027 2.000 0.800 1.00 0.00 C ATOM 251 O THR A 16 10.185 2.343 0.674 1.00 0.00 O ATOM 252 CB THR A 16 7.156 3.071 -0.497 1.00 0.00 C ATOM 253 OG1 THR A 16 6.404 2.997 -1.700 1.00 0.00 O ATOM 254 CG2 THR A 16 7.970 4.366 -0.480 1.00 0.00 C ATOM 0 H THR A 16 6.208 0.886 -0.308 1.00 0.00 H new ATOM 0 HA THR A 16 8.738 1.793 -1.292 1.00 0.00 H new ATOM 0 HB THR A 16 6.478 3.060 0.356 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.461 2.836 -1.487 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.296 5.220 -0.541 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.545 4.422 0.444 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.650 4.379 -1.332 1.00 0.00 H new ATOM 262 N GLN A 17 8.525 1.728 1.973 1.00 0.00 N ATOM 263 CA GLN A 17 9.377 1.836 3.192 1.00 0.00 C ATOM 264 C GLN A 17 10.372 0.673 3.246 1.00 0.00 C ATOM 265 O GLN A 17 11.570 0.869 3.287 1.00 0.00 O ATOM 266 CB GLN A 17 8.401 1.761 4.366 1.00 0.00 C ATOM 267 CG GLN A 17 7.742 3.127 4.569 1.00 0.00 C ATOM 268 CD GLN A 17 8.159 3.700 5.926 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.531 2.965 6.819 1.00 0.00 O ATOM 270 NE2 GLN A 17 8.113 4.989 6.118 1.00 0.00 N ATOM 0 H GLN A 17 7.562 1.436 2.141 1.00 0.00 H new ATOM 0 HA GLN A 17 9.962 2.756 3.207 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.641 1.004 4.173 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.928 1.461 5.272 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.037 3.807 3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.657 3.030 4.521 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.801 5.606 5.368 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.389 5.381 7.018 1.00 0.00 H new