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 Single : A 12 ASN : amide:sc= -2.53! C(o=-2.5!,f=-3.8!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 87:sc= 0.686 USER MOD Single : A 17 GLN : amide:sc= -0.435 K(o=-0.43,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -5.813 -1.625 2.836 1.00 0.00 N ATOM 77 CA PHE A 7 -5.059 -2.810 2.337 1.00 0.00 C ATOM 78 C PHE A 7 -4.081 -2.384 1.240 1.00 0.00 C ATOM 79 O PHE A 7 -2.884 -2.554 1.361 1.00 0.00 O ATOM 80 CB PHE A 7 -6.124 -3.751 1.773 1.00 0.00 C ATOM 81 CG PHE A 7 -6.656 -4.631 2.879 1.00 0.00 C ATOM 82 CD1 PHE A 7 -7.333 -4.061 3.964 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.470 -6.017 2.819 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.825 -4.877 4.988 1.00 0.00 C ATOM 85 CE2 PHE A 7 -6.963 -6.833 3.845 1.00 0.00 C ATOM 86 CZ PHE A 7 -7.641 -6.263 4.930 1.00 0.00 C ATOM 0 HA PHE A 7 -4.471 -3.288 3.121 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.936 -3.174 1.330 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.699 -4.364 0.979 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.475 -2.991 4.010 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.947 -6.457 1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.348 -4.437 5.824 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.820 -7.903 3.800 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.021 -6.892 5.721 1.00 0.00 H new ATOM 96 N PHE A 8 -4.581 -1.827 0.169 1.00 0.00 N ATOM 97 CA PHE A 8 -3.675 -1.389 -0.930 1.00 0.00 C ATOM 98 C PHE A 8 -2.760 -0.266 -0.436 1.00 0.00 C ATOM 99 O PHE A 8 -1.563 -0.290 -0.645 1.00 0.00 O ATOM 100 CB PHE A 8 -4.605 -0.880 -2.032 1.00 0.00 C ATOM 101 CG PHE A 8 -3.856 -0.838 -3.343 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.959 0.204 -3.603 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.060 -1.842 -4.297 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.265 0.243 -4.818 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.366 -1.802 -5.513 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.469 -0.760 -5.773 1.00 0.00 C ATOM 0 H PHE A 8 -5.574 -1.657 0.009 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.031 -2.194 -1.284 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.475 -1.531 -2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.975 0.114 -1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.802 0.978 -2.866 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.752 -2.647 -4.096 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.572 1.047 -5.019 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.523 -2.576 -6.250 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.934 -0.730 -6.711 1.00 0.00 H new ATOM 116 N ARG A 9 -3.315 0.717 0.219 1.00 0.00 N ATOM 117 CA ARG A 9 -2.476 1.840 0.729 1.00 0.00 C ATOM 118 C ARG A 9 -1.432 1.310 1.714 1.00 0.00 C ATOM 119 O ARG A 9 -0.288 1.721 1.703 1.00 0.00 O ATOM 120 CB ARG A 9 -3.455 2.777 1.437 1.00 0.00 C ATOM 121 CG ARG A 9 -3.549 4.095 0.665 1.00 0.00 C ATOM 122 CD ARG A 9 -4.575 5.010 1.339 1.00 0.00 C ATOM 123 NE ARG A 9 -4.978 5.978 0.283 1.00 0.00 N ATOM 124 CZ ARG A 9 -5.768 6.975 0.578 1.00 0.00 C ATOM 125 NH1 ARG A 9 -6.864 6.760 1.254 1.00 0.00 N ATOM 126 NH2 ARG A 9 -5.462 8.184 0.198 1.00 0.00 N ATOM 0 H ARG A 9 -4.312 0.792 0.423 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.933 2.347 -0.069 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.438 2.311 1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.122 2.964 2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.574 4.582 0.637 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.840 3.904 -0.368 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.432 4.443 1.702 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.143 5.521 2.199 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.637 5.863 -0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.103 5.814 1.551 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.482 7.538 1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.605 8.351 -0.330 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.079 8.963 0.429 1.00 0.00 H new ATOM 140 N LEU A 10 -1.815 0.398 2.567 1.00 0.00 N ATOM 141 CA LEU A 10 -0.843 -0.159 3.550 1.00 0.00 C ATOM 142 C LEU A 10 0.240 -0.962 2.825 1.00 0.00 C ATOM 143 O LEU A 10 1.420 -0.771 3.044 1.00 0.00 O ATOM 144 CB LEU A 10 -1.673 -1.070 4.454 1.00 0.00 C ATOM 145 CG LEU A 10 -0.755 -1.762 5.464 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.688 -0.930 6.746 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.309 -3.151 5.787 1.00 0.00 C ATOM 0 H LEU A 10 -2.759 0.015 2.625 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.334 0.621 4.116 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.432 -0.488 4.976 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.198 -1.814 3.855 1.00 0.00 H new ATOM 0 HG LEU A 10 0.245 -1.858 5.040 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.034 -1.423 7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.295 0.060 6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.687 -0.834 7.170 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.656 -3.645 6.506 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.309 -3.055 6.211 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.358 -3.745 4.874 1.00 0.00 H new ATOM 159 N PHE A 11 -0.152 -1.858 1.961 1.00 0.00 N ATOM 160 CA PHE A 11 0.855 -2.672 1.222 1.00 0.00 C ATOM 161 C PHE A 11 1.772 -1.759 0.403 1.00 0.00 C ATOM 162 O PHE A 11 2.968 -1.965 0.334 1.00 0.00 O ATOM 163 CB PHE A 11 0.036 -3.575 0.299 1.00 0.00 C ATOM 164 CG PHE A 11 -0.155 -4.922 0.954 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.957 -5.667 1.360 1.00 0.00 C ATOM 166 CD2 PHE A 11 -1.447 -5.424 1.157 1.00 0.00 C ATOM 167 CE1 PHE A 11 0.780 -6.917 1.967 1.00 0.00 C ATOM 168 CE2 PHE A 11 -1.624 -6.674 1.764 1.00 0.00 C ATOM 169 CZ PHE A 11 -0.511 -7.420 2.169 1.00 0.00 C ATOM 0 H PHE A 11 -1.126 -2.062 1.735 1.00 0.00 H new ATOM 0 HA PHE A 11 1.494 -3.247 1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.932 -3.119 0.091 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.545 -3.693 -0.658 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.953 -5.278 1.205 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.306 -4.848 0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.639 -7.493 2.279 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.620 -7.062 1.920 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.648 -8.384 2.637 1.00 0.00 H new ATOM 179 N ASN A 12 1.223 -0.751 -0.218 1.00 0.00 N ATOM 180 CA ASN A 12 2.064 0.173 -1.031 1.00 0.00 C ATOM 181 C ASN A 12 2.994 0.979 -0.121 1.00 0.00 C ATOM 182 O ASN A 12 4.189 1.032 -0.330 1.00 0.00 O ATOM 183 CB ASN A 12 1.069 1.097 -1.735 1.00 0.00 C ATOM 184 CG ASN A 12 0.882 0.635 -3.182 1.00 0.00 C ATOM 185 OD1 ASN A 12 0.015 -0.166 -3.469 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.662 1.113 -4.113 1.00 0.00 N ATOM 0 H ASN A 12 0.228 -0.527 -0.198 1.00 0.00 H new ATOM 0 HA ASN A 12 2.697 -0.360 -1.740 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.113 1.086 -1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.432 2.124 -1.714 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.543 0.814 -5.081 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.390 1.786 -3.873 1.00 0.00 H new ATOM 193 N ARG A 13 2.454 1.607 0.888 1.00 0.00 N ATOM 194 CA ARG A 13 3.310 2.408 1.811 1.00 0.00 C ATOM 195 C ARG A 13 4.376 1.516 2.452 1.00 0.00 C ATOM 196 O ARG A 13 5.550 1.826 2.436 1.00 0.00 O ATOM 197 CB ARG A 13 2.351 2.947 2.873 1.00 0.00 C ATOM 198 CG ARG A 13 1.393 3.954 2.233 1.00 0.00 C ATOM 199 CD ARG A 13 2.112 5.291 2.042 1.00 0.00 C ATOM 200 NE ARG A 13 1.976 5.991 3.349 1.00 0.00 N ATOM 201 CZ ARG A 13 2.762 6.992 3.639 1.00 0.00 C ATOM 202 NH1 ARG A 13 3.319 7.683 2.682 1.00 0.00 N ATOM 203 NH2 ARG A 13 2.991 7.302 4.885 1.00 0.00 N ATOM 0 H ARG A 13 1.459 1.601 1.113 1.00 0.00 H new ATOM 0 HA ARG A 13 3.837 3.210 1.294 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.788 2.127 3.320 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.912 3.423 3.677 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.041 3.578 1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.514 4.088 2.864 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.160 5.142 1.781 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.662 5.870 1.235 1.00 0.00 H new ATOM 0 HE ARG A 13 1.268 5.688 4.018 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.140 7.441 1.707 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.933 8.465 2.909 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.556 6.762 5.633 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.605 8.084 5.111 1.00 0.00 H new ATOM 217 N SER A 14 3.975 0.409 3.015 1.00 0.00 N ATOM 218 CA SER A 14 4.966 -0.503 3.657 1.00 0.00 C ATOM 219 C SER A 14 5.960 -1.021 2.614 1.00 0.00 C ATOM 220 O SER A 14 7.156 -1.019 2.828 1.00 0.00 O ATOM 221 CB SER A 14 4.136 -1.653 4.224 1.00 0.00 C ATOM 222 OG SER A 14 4.504 -1.873 5.579 1.00 0.00 O ATOM 0 H SER A 14 3.005 0.096 3.059 1.00 0.00 H new ATOM 0 HA SER A 14 5.549 -0.002 4.430 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.074 -1.418 4.157 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.300 -2.558 3.639 1.00 0.00 H new ATOM 0 HG SER A 14 3.972 -2.609 5.947 1.00 0.00 H new ATOM 228 N PHE A 15 5.475 -1.463 1.486 1.00 0.00 N ATOM 229 CA PHE A 15 6.394 -1.980 0.432 1.00 0.00 C ATOM 230 C PHE A 15 7.360 -0.879 -0.014 1.00 0.00 C ATOM 231 O PHE A 15 8.558 -1.075 -0.063 1.00 0.00 O ATOM 232 CB PHE A 15 5.479 -2.391 -0.723 1.00 0.00 C ATOM 233 CG PHE A 15 6.319 -2.794 -1.911 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.769 -1.822 -2.813 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.647 -4.140 -2.112 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.547 -2.196 -3.914 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.425 -4.514 -3.214 1.00 0.00 C ATOM 238 CZ PHE A 15 7.876 -3.542 -4.116 1.00 0.00 C ATOM 0 H PHE A 15 4.483 -1.489 1.249 1.00 0.00 H new ATOM 0 HA PHE A 15 7.003 -2.812 0.786 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.840 -3.220 -0.418 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.822 -1.564 -0.992 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.515 -0.784 -2.659 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.300 -4.890 -1.417 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.894 -1.446 -4.609 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.678 -5.553 -3.369 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.477 -3.830 -4.966 1.00 0.00 H new ATOM 248 N THR A 16 6.849 0.277 -0.338 1.00 0.00 N ATOM 249 CA THR A 16 7.739 1.388 -0.780 1.00 0.00 C ATOM 250 C THR A 16 8.736 1.739 0.328 1.00 0.00 C ATOM 251 O THR A 16 9.930 1.789 0.110 1.00 0.00 O ATOM 252 CB THR A 16 6.800 2.565 -1.049 1.00 0.00 C ATOM 253 OG1 THR A 16 5.960 2.254 -2.153 1.00 0.00 O ATOM 254 CG2 THR A 16 7.622 3.814 -1.368 1.00 0.00 C ATOM 0 H THR A 16 5.854 0.500 -0.316 1.00 0.00 H new ATOM 0 HA THR A 16 8.323 1.124 -1.661 1.00 0.00 H new ATOM 0 HB THR A 16 6.188 2.752 -0.166 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.167 1.773 -1.836 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.951 4.652 -1.559 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.267 4.051 -0.522 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.235 3.631 -2.251 1.00 0.00 H new ATOM 262 N GLN A 17 8.255 1.983 1.517 1.00 0.00 N ATOM 263 CA GLN A 17 9.176 2.330 2.637 1.00 0.00 C ATOM 264 C GLN A 17 10.129 1.166 2.918 1.00 0.00 C ATOM 265 O GLN A 17 11.314 1.352 3.109 1.00 0.00 O ATOM 266 CB GLN A 17 8.263 2.579 3.838 1.00 0.00 C ATOM 267 CG GLN A 17 9.107 3.001 5.042 1.00 0.00 C ATOM 268 CD GLN A 17 9.159 1.857 6.056 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.351 0.949 6.006 1.00 0.00 O ATOM 270 NE2 GLN A 17 10.080 1.860 6.981 1.00 0.00 N ATOM 0 H GLN A 17 7.265 1.957 1.761 1.00 0.00 H new ATOM 0 HA GLN A 17 9.795 3.198 2.409 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.536 3.355 3.600 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.700 1.676 4.074 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.115 3.261 4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.681 3.891 5.504 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.758 2.621 7.023 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.122 1.101 7.661 1.00 0.00 H new