USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 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= -0.0849 X(o=-0.085,f=-0.57) USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0329 X(o=-0.033,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.061 -0.333 5.308 1.00 0.00 N ATOM 60 CA LEU A 5 8.105 -0.031 6.325 1.00 0.00 C ATOM 61 C LEU A 5 9.469 -0.529 5.838 1.00 0.00 C ATOM 62 O LEU A 5 10.496 0.036 6.159 1.00 0.00 O ATOM 63 CB LEU A 5 7.748 -0.734 7.633 1.00 0.00 C ATOM 64 CG LEU A 5 8.114 0.164 8.813 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.760 -0.546 10.122 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.615 0.460 8.782 1.00 0.00 C ATOM 0 HA LEU A 5 8.154 1.046 6.483 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.683 -0.964 7.655 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.281 -1.682 7.705 1.00 0.00 H new ATOM 0 HG LEU A 5 7.558 1.099 8.745 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.021 0.094 10.965 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.691 -0.757 10.144 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.316 -1.481 10.191 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.877 1.101 9.624 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.172 -0.475 8.850 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.867 0.965 7.849 1.00 0.00 H new ATOM 78 N ALA A 6 9.491 -1.586 5.074 1.00 0.00 N ATOM 79 CA ALA A 6 10.793 -2.118 4.579 1.00 0.00 C ATOM 80 C ALA A 6 11.222 -1.349 3.323 1.00 0.00 C ATOM 81 O ALA A 6 12.359 -0.939 3.198 1.00 0.00 O ATOM 82 CB ALA A 6 10.641 -3.603 4.242 1.00 0.00 C ATOM 0 H ALA A 6 8.666 -2.104 4.771 1.00 0.00 H new ATOM 0 HA ALA A 6 11.551 -1.995 5.353 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.592 -3.993 3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.341 -4.150 5.136 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.881 -3.725 3.470 1.00 0.00 H new ATOM 105 N ASN A 8 11.183 1.321 2.771 1.00 0.00 N ATOM 106 CA ASN A 8 11.874 2.506 3.335 1.00 0.00 C ATOM 107 C ASN A 8 13.377 2.416 3.060 1.00 0.00 C ATOM 108 O ASN A 8 13.993 3.361 2.611 1.00 0.00 O ATOM 109 CB ASN A 8 11.649 2.485 4.846 1.00 0.00 C ATOM 110 CG ASN A 8 11.657 3.907 5.400 1.00 0.00 C ATOM 111 OD1 ASN A 8 11.059 4.800 4.834 1.00 0.00 O ATOM 112 ND2 ASN A 8 12.313 4.149 6.500 1.00 0.00 N ATOM 0 HA ASN A 8 11.487 3.420 2.885 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.697 2.004 5.073 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.428 1.894 5.329 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.326 5.092 6.889 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.814 3.396 6.972 1.00 0.00 H new ATOM 119 N GLN A 9 13.975 1.289 3.339 1.00 0.00 N ATOM 120 CA GLN A 9 15.440 1.146 3.103 1.00 0.00 C ATOM 121 C GLN A 9 15.703 0.870 1.622 1.00 0.00 C ATOM 122 O GLN A 9 16.601 1.431 1.026 1.00 0.00 O ATOM 123 CB GLN A 9 15.977 -0.019 3.937 1.00 0.00 C ATOM 124 CG GLN A 9 15.588 -1.344 3.276 1.00 0.00 C ATOM 125 CD GLN A 9 16.001 -2.506 4.183 1.00 0.00 C ATOM 126 OE1 GLN A 9 16.546 -2.249 5.340 1.00 0.00 O flip ATOM 127 NE2 GLN A 9 15.827 -3.656 3.834 1.00 0.00 N flip ATOM 0 H GLN A 9 13.513 0.463 3.719 1.00 0.00 H new ATOM 0 HA GLN A 9 15.942 2.069 3.392 1.00 0.00 H new ATOM 0 HB2 GLN A 9 17.061 0.052 4.024 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.573 0.027 4.948 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.513 -1.372 3.097 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.075 -1.435 2.305 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.401 -3.855 2.929 1.00 0.00 H new ATOM 0 HE22 GLN A 9 16.107 -4.423 4.446 1.00 0.00 H new ATOM 153 N PHE A 11 14.883 2.042 -0.681 1.00 0.00 N ATOM 154 CA PHE A 11 15.027 3.332 -1.391 1.00 0.00 C ATOM 155 C PHE A 11 16.407 3.935 -1.115 1.00 0.00 C ATOM 156 O PHE A 11 17.068 4.434 -2.004 1.00 0.00 O ATOM 157 CB PHE A 11 13.941 4.255 -0.876 1.00 0.00 C ATOM 158 CG PHE A 11 14.044 5.603 -1.549 1.00 0.00 C ATOM 159 CD1 PHE A 11 15.076 6.485 -1.203 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.106 5.971 -2.521 1.00 0.00 C ATOM 161 CE1 PHE A 11 15.170 7.733 -1.829 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.200 7.220 -3.146 1.00 0.00 C ATOM 163 CZ PHE A 11 14.231 8.101 -2.801 1.00 0.00 C ATOM 0 HA PHE A 11 14.933 3.191 -2.468 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.961 3.818 -1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.033 4.371 0.204 1.00 0.00 H new ATOM 0 HD1 PHE A 11 15.799 6.202 -0.453 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.310 5.292 -2.788 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.966 8.412 -1.563 1.00 0.00 H new ATOM 0 HE2 PHE A 11 12.476 7.504 -3.895 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.303 9.064 -3.284 1.00 0.00 H new ATOM 173 N ALA A 12 16.845 3.900 0.114 1.00 0.00 N ATOM 174 CA ALA A 12 18.178 4.476 0.452 1.00 0.00 C ATOM 175 C ALA A 12 19.282 3.675 -0.242 1.00 0.00 C ATOM 176 O ALA A 12 20.267 4.222 -0.697 1.00 0.00 O ATOM 177 CB ALA A 12 18.384 4.424 1.967 1.00 0.00 C ATOM 0 H ALA A 12 16.336 3.496 0.900 1.00 0.00 H new ATOM 0 HA ALA A 12 18.220 5.511 0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.358 4.845 2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.602 5.001 2.461 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.339 3.389 2.305 1.00 0.00 H new ATOM 183 N ARG A 13 19.131 2.382 -0.323 1.00 0.00 N ATOM 184 CA ARG A 13 20.177 1.552 -0.983 1.00 0.00 C ATOM 185 C ARG A 13 20.002 1.616 -2.502 1.00 0.00 C ATOM 186 O ARG A 13 20.931 1.388 -3.252 1.00 0.00 O ATOM 187 CB ARG A 13 20.050 0.102 -0.508 1.00 0.00 C ATOM 188 CG ARG A 13 20.413 0.016 0.977 1.00 0.00 C ATOM 189 CD ARG A 13 21.935 -0.016 1.130 1.00 0.00 C ATOM 190 NE ARG A 13 22.288 -0.265 2.556 1.00 0.00 N ATOM 191 CZ ARG A 13 22.074 0.659 3.452 1.00 0.00 C ATOM 192 NH1 ARG A 13 22.941 1.620 3.617 1.00 0.00 N1+ ATOM 193 NH2 ARG A 13 20.993 0.623 4.180 1.00 0.00 N ATOM 0 H ARG A 13 18.330 1.865 0.039 1.00 0.00 H new ATOM 0 HA ARG A 13 21.164 1.934 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.032 -0.255 -0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.708 -0.542 -1.092 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.001 0.871 1.513 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.974 -0.879 1.418 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.358 -0.797 0.498 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.364 0.929 0.798 1.00 0.00 H new ATOM 0 HE ARG A 13 22.697 -1.158 2.832 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.785 1.649 3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.774 2.343 4.317 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.315 -0.127 4.049 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.826 1.345 4.881 1.00 0.00 H new ATOM 224 N LEU A 15 19.958 4.014 -4.410 1.00 0.00 N ATOM 225 CA LEU A 15 20.969 4.949 -4.983 1.00 0.00 C ATOM 226 C LEU A 15 22.198 4.159 -5.435 1.00 0.00 C ATOM 227 O LEU A 15 22.862 4.515 -6.388 1.00 0.00 O ATOM 228 CB LEU A 15 21.377 5.967 -3.915 1.00 0.00 C ATOM 229 CG LEU A 15 21.975 5.231 -2.712 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.459 4.938 -2.957 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.825 6.104 -1.463 1.00 0.00 C ATOM 0 HA LEU A 15 20.542 5.470 -5.840 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.104 6.668 -4.324 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.511 6.551 -3.604 1.00 0.00 H new ATOM 0 HG LEU A 15 21.448 4.288 -2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.874 4.415 -2.095 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.565 4.315 -3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.995 5.875 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.249 5.585 -0.603 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.351 7.047 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.768 6.302 -1.282 1.00 0.00 H new ATOM 243 N ALA A 16 22.508 3.088 -4.755 1.00 0.00 N ATOM 244 CA ALA A 16 23.696 2.276 -5.143 1.00 0.00 C ATOM 245 C ALA A 16 23.720 2.098 -6.662 1.00 0.00 C ATOM 246 O ALA A 16 24.768 1.983 -7.265 1.00 0.00 O ATOM 247 CB ALA A 16 23.613 0.904 -4.471 1.00 0.00 C ATOM 0 H ALA A 16 21.990 2.741 -3.948 1.00 0.00 H new ATOM 0 HA ALA A 16 24.605 2.785 -4.824 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.481 0.308 -4.753 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.595 1.030 -3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.704 0.396 -4.792 1.00 0.00 H new ATOM 253 N ASN A 17 22.571 2.075 -7.284 1.00 0.00 N ATOM 254 CA ASN A 17 22.523 1.906 -8.763 1.00 0.00 C ATOM 255 C ASN A 17 23.665 0.992 -9.212 1.00 0.00 C ATOM 256 O ASN A 17 24.622 1.439 -9.812 1.00 0.00 O ATOM 257 CB ASN A 17 22.665 3.271 -9.439 1.00 0.00 C ATOM 258 CG ASN A 17 22.254 3.160 -10.909 1.00 0.00 C ATOM 259 OD1 ASN A 17 21.214 2.613 -11.220 1.00 0.00 O ATOM 260 ND2 ASN A 17 23.027 3.662 -11.832 1.00 0.00 N ATOM 0 H ASN A 17 21.663 2.166 -6.829 1.00 0.00 H new ATOM 0 HA ASN A 17 21.570 1.459 -9.045 1.00 0.00 H new ATOM 0 HB2 ASN A 17 22.041 4.007 -8.931 1.00 0.00 H new ATOM 0 HB3 ASN A 17 23.695 3.620 -9.364 1.00 0.00 H new ATOM 0 HD21 ASN A 17 22.759 3.595 -12.814 1.00 0.00 H new ATOM 0 HD22 ASN A 17 23.900 4.121 -11.572 1.00 0.00 H new