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 K(o=0,f=-0.64) USER MOD Single : A 9 GLN : amide:sc= -4.98! C(o=-5!,f=-2.1!) USER MOD Single : A 17 ASN : amide:sc= -0.411 X(o=-0.41,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 6.896 0.121 5.096 1.00 0.00 N ATOM 60 CA LEU A 5 7.837 0.665 6.113 1.00 0.00 C ATOM 61 C LEU A 5 9.235 0.097 5.872 1.00 0.00 C ATOM 62 O LEU A 5 10.230 0.688 6.242 1.00 0.00 O ATOM 63 CB LEU A 5 7.365 0.263 7.510 1.00 0.00 C ATOM 64 CG LEU A 5 7.707 1.375 8.502 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.207 0.993 9.895 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.223 1.572 8.541 1.00 0.00 C ATOM 0 HA LEU A 5 7.865 1.752 6.034 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.290 0.083 7.505 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.842 -0.669 7.813 1.00 0.00 H new ATOM 0 HG LEU A 5 7.226 2.301 8.188 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.452 1.787 10.600 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.126 0.853 9.868 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.685 0.066 10.212 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.469 2.365 9.248 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.702 0.645 8.854 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.580 1.847 7.549 1.00 0.00 H new ATOM 78 N ALA A 6 9.322 -1.053 5.260 1.00 0.00 N ATOM 79 CA ALA A 6 10.659 -1.659 5.007 1.00 0.00 C ATOM 80 C ALA A 6 11.279 -1.036 3.749 1.00 0.00 C ATOM 81 O ALA A 6 12.448 -0.701 3.730 1.00 0.00 O ATOM 82 CB ALA A 6 10.505 -3.169 4.811 1.00 0.00 C ATOM 0 H ALA A 6 8.527 -1.597 4.925 1.00 0.00 H new ATOM 0 HA ALA A 6 11.310 -1.468 5.860 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.483 -3.613 4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.070 -3.610 5.708 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.852 -3.361 3.959 1.00 0.00 H new ATOM 105 N ASN A 8 11.482 1.578 2.957 1.00 0.00 N ATOM 106 CA ASN A 8 12.185 2.772 3.485 1.00 0.00 C ATOM 107 C ASN A 8 13.701 2.553 3.410 1.00 0.00 C ATOM 108 O ASN A 8 14.441 3.415 2.980 1.00 0.00 O ATOM 109 CB ASN A 8 11.783 2.928 4.951 1.00 0.00 C ATOM 110 CG ASN A 8 11.751 4.406 5.335 1.00 0.00 C ATOM 111 OD1 ASN A 8 12.506 5.203 4.813 1.00 0.00 O ATOM 112 ND2 ASN A 8 10.904 4.802 6.242 1.00 0.00 N ATOM 0 HA ASN A 8 11.922 3.657 2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.803 2.481 5.116 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.489 2.395 5.588 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.873 5.784 6.516 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.272 4.130 6.678 1.00 0.00 H new ATOM 119 N GLN A 9 14.165 1.409 3.833 1.00 0.00 N ATOM 120 CA GLN A 9 15.629 1.134 3.795 1.00 0.00 C ATOM 121 C GLN A 9 16.036 0.711 2.382 1.00 0.00 C ATOM 122 O GLN A 9 16.956 1.255 1.803 1.00 0.00 O ATOM 123 CB GLN A 9 15.952 0.013 4.788 1.00 0.00 C ATOM 124 CG GLN A 9 17.192 -0.753 4.323 1.00 0.00 C ATOM 125 CD GLN A 9 18.332 0.231 4.051 1.00 0.00 C ATOM 126 OE1 GLN A 9 18.640 1.064 4.878 1.00 0.00 O ATOM 127 NE2 GLN A 9 18.978 0.164 2.919 1.00 0.00 N ATOM 0 H GLN A 9 13.592 0.651 4.204 1.00 0.00 H new ATOM 0 HA GLN A 9 16.181 2.033 4.068 1.00 0.00 H new ATOM 0 HB2 GLN A 9 16.123 0.432 5.780 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.104 -0.667 4.871 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.493 -1.473 5.084 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.964 -1.320 3.420 1.00 0.00 H new ATOM 0 HE21 GLN A 9 18.719 -0.536 2.224 1.00 0.00 H new ATOM 0 HE22 GLN A 9 19.742 0.812 2.729 1.00 0.00 H new ATOM 153 N PHE A 11 15.119 1.538 -0.068 1.00 0.00 N ATOM 154 CA PHE A 11 15.035 2.749 -0.916 1.00 0.00 C ATOM 155 C PHE A 11 16.325 3.569 -0.804 1.00 0.00 C ATOM 156 O PHE A 11 16.711 4.263 -1.722 1.00 0.00 O ATOM 157 CB PHE A 11 13.859 3.569 -0.420 1.00 0.00 C ATOM 158 CG PHE A 11 13.698 4.808 -1.266 1.00 0.00 C ATOM 159 CD1 PHE A 11 14.597 5.872 -1.132 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.645 4.891 -2.184 1.00 0.00 C ATOM 161 CE1 PHE A 11 14.443 7.021 -1.917 1.00 0.00 C ATOM 162 CE2 PHE A 11 12.490 6.040 -2.970 1.00 0.00 C ATOM 163 CZ PHE A 11 13.390 7.105 -2.836 1.00 0.00 C ATOM 0 HA PHE A 11 14.903 2.472 -1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.948 2.972 -0.458 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.014 3.848 0.622 1.00 0.00 H new ATOM 0 HD1 PHE A 11 15.409 5.807 -0.423 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.952 4.069 -2.286 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.136 7.843 -1.814 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.677 6.105 -3.679 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.272 7.991 -3.442 1.00 0.00 H new ATOM 173 N ALA A 12 16.988 3.501 0.318 1.00 0.00 N ATOM 174 CA ALA A 12 18.244 4.286 0.487 1.00 0.00 C ATOM 175 C ALA A 12 19.373 3.647 -0.325 1.00 0.00 C ATOM 176 O ALA A 12 20.104 4.320 -1.023 1.00 0.00 O ATOM 177 CB ALA A 12 18.632 4.310 1.968 1.00 0.00 C ATOM 0 H ALA A 12 16.715 2.937 1.123 1.00 0.00 H new ATOM 0 HA ALA A 12 18.081 5.304 0.133 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.550 4.883 2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.832 4.773 2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.790 3.290 2.319 1.00 0.00 H new ATOM 183 N ARG A 13 19.529 2.356 -0.239 1.00 0.00 N ATOM 184 CA ARG A 13 20.617 1.686 -1.006 1.00 0.00 C ATOM 185 C ARG A 13 20.238 1.625 -2.486 1.00 0.00 C ATOM 186 O ARG A 13 21.087 1.638 -3.355 1.00 0.00 O ATOM 187 CB ARG A 13 20.819 0.268 -0.471 1.00 0.00 C ATOM 188 CG ARG A 13 21.327 0.335 0.971 1.00 0.00 C ATOM 189 CD ARG A 13 22.850 0.467 0.971 1.00 0.00 C ATOM 190 NE ARG A 13 23.359 0.323 2.364 1.00 0.00 N ATOM 191 CZ ARG A 13 24.644 0.319 2.594 1.00 0.00 C ATOM 192 NH1 ARG A 13 25.337 -0.771 2.401 1.00 0.00 N ATOM 193 NH2 ARG A 13 25.235 1.403 3.015 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.951 1.736 0.328 1.00 0.00 H new ATOM 0 HA ARG A 13 21.542 2.252 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.881 -0.285 -0.512 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.533 -0.269 -1.095 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.878 1.184 1.487 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.029 -0.562 1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.292 -0.296 0.330 1.00 0.00 H new ATOM 0 HD3 ARG A 13 23.142 1.435 0.563 1.00 0.00 H new ATOM 0 HE ARG A 13 22.703 0.227 3.139 1.00 0.00 H new ATOM 0 HH11 ARG A 13 24.874 -1.618 2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.341 -0.775 2.580 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.693 2.254 3.165 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.239 1.400 3.195 1.00 0.00 H new ATOM 224 N LEU A 15 19.380 3.770 -4.395 1.00 0.00 N ATOM 225 CA LEU A 15 20.049 4.889 -5.117 1.00 0.00 C ATOM 226 C LEU A 15 21.340 4.372 -5.756 1.00 0.00 C ATOM 227 O LEU A 15 21.738 4.810 -6.817 1.00 0.00 O ATOM 228 CB LEU A 15 20.377 6.009 -4.126 1.00 0.00 C ATOM 229 CG LEU A 15 21.446 5.527 -3.137 1.00 0.00 C ATOM 230 CD1 LEU A 15 22.842 5.681 -3.755 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.364 6.360 -1.855 1.00 0.00 C ATOM 0 HA LEU A 15 19.388 5.277 -5.892 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.733 6.889 -4.662 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.477 6.306 -3.588 1.00 0.00 H new ATOM 0 HG LEU A 15 21.271 4.476 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.594 5.336 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.904 5.087 -4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.021 6.730 -3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.123 6.019 -1.151 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.534 7.410 -2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.376 6.244 -1.409 1.00 0.00 H new ATOM 243 N ALA A 16 21.995 3.442 -5.117 1.00 0.00 N ATOM 244 CA ALA A 16 23.257 2.889 -5.683 1.00 0.00 C ATOM 245 C ALA A 16 23.046 2.529 -7.155 1.00 0.00 C ATOM 246 O ALA A 16 23.905 2.744 -7.987 1.00 0.00 O ATOM 247 CB ALA A 16 23.649 1.633 -4.904 1.00 0.00 C ATOM 0 H ALA A 16 21.709 3.040 -4.224 1.00 0.00 H new ATOM 0 HA ALA A 16 24.049 3.634 -5.604 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.572 1.224 -5.314 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.799 1.888 -3.855 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.855 0.891 -4.987 1.00 0.00 H new ATOM 253 N ASN A 17 21.910 1.977 -7.483 1.00 0.00 N ATOM 254 CA ASN A 17 21.644 1.598 -8.901 1.00 0.00 C ATOM 255 C ASN A 17 21.542 2.861 -9.759 1.00 0.00 C ATOM 256 O ASN A 17 21.505 2.790 -10.971 1.00 0.00 O ATOM 257 CB ASN A 17 20.331 0.819 -8.982 1.00 0.00 C ATOM 258 CG ASN A 17 20.002 0.521 -10.445 1.00 0.00 C ATOM 259 OD1 ASN A 17 20.770 -0.122 -11.133 1.00 0.00 O ATOM 260 ND2 ASN A 17 18.885 0.964 -10.953 1.00 0.00 N ATOM 0 H ASN A 17 21.154 1.772 -6.830 1.00 0.00 H new ATOM 0 HA ASN A 17 22.460 0.976 -9.269 1.00 0.00 H new ATOM 0 HB2 ASN A 17 20.413 -0.111 -8.420 1.00 0.00 H new ATOM 0 HB3 ASN A 17 19.525 1.396 -8.528 1.00 0.00 H new ATOM 0 HD21 ASN A 17 18.656 0.771 -11.928 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.241 1.504 -10.375 1.00 0.00 H new