USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ -142:sc= 0.0821 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= -0.0546 USER MOD Single : A 6 GLN : amide:sc= -1.87 K(o=-1.9,f=-11!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 168:sc= -0.0908 (180deg=-0.54) USER MOD Single : A 11 ASN : amide:sc= -0.142 X(o=-0.14,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.141 -2.992 5.570 1.00 0.00 N ATOM 2 CA GLY A 1 -27.179 -1.947 5.994 1.00 0.00 C ATOM 3 C GLY A 1 -25.873 -2.113 5.289 1.00 0.00 C ATOM 4 O GLY A 1 -25.833 -2.659 4.202 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.093 -2.579 5.500 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.858 -3.369 4.643 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.148 -3.762 6.269 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.590 -0.960 5.781 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.026 -2.003 7.072 1.00 0.00 H new ATOM 10 N GLU A 2 -24.823 -1.640 5.915 1.00 0.00 N ATOM 11 CA GLU A 2 -23.460 -1.748 5.307 1.00 0.00 C ATOM 12 C GLU A 2 -22.710 -3.013 5.750 1.00 0.00 C ATOM 13 O GLU A 2 -21.499 -3.029 5.835 1.00 0.00 O ATOM 14 CB GLU A 2 -22.654 -0.486 5.692 1.00 0.00 C ATOM 15 CG GLU A 2 -21.536 -0.270 4.632 1.00 0.00 C ATOM 16 CD GLU A 2 -20.179 -0.043 5.319 1.00 0.00 C ATOM 17 OE1 GLU A 2 -19.558 -1.043 5.640 1.00 0.00 O ATOM 18 OE2 GLU A 2 -19.838 1.116 5.485 1.00 0.00 O ATOM 0 H GLU A 2 -24.852 -1.181 6.826 1.00 0.00 H new ATOM 0 HA GLU A 2 -23.573 -1.822 4.225 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -23.310 0.384 5.733 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -22.218 -0.604 6.684 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -21.477 -1.138 3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -21.781 0.588 4.006 1.00 0.00 H new ATOM 59 N TYR A 5 -23.127 -4.456 2.046 1.00 0.00 N ATOM 60 CA TYR A 5 -22.579 -3.442 1.090 1.00 0.00 C ATOM 61 C TYR A 5 -21.094 -3.118 1.319 1.00 0.00 C ATOM 62 O TYR A 5 -20.468 -2.554 0.442 1.00 0.00 O ATOM 63 CB TYR A 5 -23.453 -2.169 1.234 1.00 0.00 C ATOM 64 CG TYR A 5 -22.914 -0.982 0.413 1.00 0.00 C ATOM 65 CD1 TYR A 5 -21.920 -0.162 0.921 1.00 0.00 C ATOM 66 CD2 TYR A 5 -23.420 -0.713 -0.841 1.00 0.00 C ATOM 67 CE1 TYR A 5 -21.444 0.902 0.187 1.00 0.00 C ATOM 68 CE2 TYR A 5 -22.942 0.353 -1.573 1.00 0.00 C ATOM 69 CZ TYR A 5 -21.953 1.166 -1.065 1.00 0.00 C ATOM 70 OH TYR A 5 -21.482 2.231 -1.804 1.00 0.00 O ATOM 0 HA TYR A 5 -22.621 -3.849 0.080 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.471 -2.394 0.915 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.504 -1.885 2.285 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -21.514 -0.359 1.902 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -24.196 -1.341 -1.253 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -20.668 1.532 0.595 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -23.347 0.553 -2.554 1.00 0.00 H new ATOM 0 HH TYR A 5 -21.953 2.267 -2.663 1.00 0.00 H new ATOM 80 N GLN A 6 -20.565 -3.477 2.463 1.00 0.00 N ATOM 81 CA GLN A 6 -19.125 -3.195 2.772 1.00 0.00 C ATOM 82 C GLN A 6 -18.202 -3.689 1.651 1.00 0.00 C ATOM 83 O GLN A 6 -17.202 -3.073 1.349 1.00 0.00 O ATOM 84 CB GLN A 6 -18.771 -3.885 4.137 1.00 0.00 C ATOM 85 CG GLN A 6 -18.143 -5.311 4.005 1.00 0.00 C ATOM 86 CD GLN A 6 -19.144 -6.352 3.469 1.00 0.00 C ATOM 87 OE1 GLN A 6 -20.245 -6.050 3.054 1.00 0.00 O ATOM 88 NE2 GLN A 6 -18.793 -7.608 3.462 1.00 0.00 N ATOM 0 H GLN A 6 -21.073 -3.958 3.205 1.00 0.00 H new ATOM 0 HA GLN A 6 -18.974 -2.118 2.848 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -18.076 -3.246 4.682 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -19.677 -3.956 4.738 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.282 -5.264 3.339 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -17.776 -5.634 4.979 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -17.873 -7.882 3.806 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -19.439 -8.316 3.112 1.00 0.00 H new ATOM 97 N LYS A 7 -18.585 -4.794 1.068 1.00 0.00 N ATOM 98 CA LYS A 7 -17.783 -5.394 -0.042 1.00 0.00 C ATOM 99 C LYS A 7 -17.768 -4.427 -1.230 1.00 0.00 C ATOM 100 O LYS A 7 -16.731 -4.172 -1.813 1.00 0.00 O ATOM 101 CB LYS A 7 -18.425 -6.745 -0.449 1.00 0.00 C ATOM 102 CG LYS A 7 -17.480 -7.924 -0.088 1.00 0.00 C ATOM 103 CD LYS A 7 -17.593 -9.038 -1.156 1.00 0.00 C ATOM 104 CE LYS A 7 -16.674 -8.712 -2.353 1.00 0.00 C ATOM 105 NZ LYS A 7 -17.002 -9.605 -3.500 1.00 0.00 N ATOM 0 H LYS A 7 -19.428 -5.313 1.315 1.00 0.00 H new ATOM 0 HA LYS A 7 -16.757 -5.570 0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -19.381 -6.868 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -18.630 -6.750 -1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -16.451 -7.570 -0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -17.739 -8.322 0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -17.314 -9.999 -0.723 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -18.626 -9.128 -1.493 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -16.798 -7.669 -2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.630 -8.841 -2.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.380 -9.381 -4.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.862 -10.596 -3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -17.993 -9.461 -3.779 1.00 0.00 H new ATOM 119 N MET A 8 -18.935 -3.923 -1.539 1.00 0.00 N ATOM 120 CA MET A 8 -19.075 -2.964 -2.675 1.00 0.00 C ATOM 121 C MET A 8 -18.431 -1.619 -2.319 1.00 0.00 C ATOM 122 O MET A 8 -17.980 -0.918 -3.200 1.00 0.00 O ATOM 123 CB MET A 8 -20.571 -2.765 -2.983 1.00 0.00 C ATOM 124 CG MET A 8 -20.735 -1.964 -4.295 1.00 0.00 C ATOM 125 SD MET A 8 -22.159 -2.367 -5.338 1.00 0.00 S ATOM 126 CE MET A 8 -23.343 -1.234 -4.572 1.00 0.00 C ATOM 0 H MET A 8 -19.804 -4.137 -1.049 1.00 0.00 H new ATOM 0 HA MET A 8 -18.569 -3.367 -3.552 1.00 0.00 H new ATOM 0 HB2 MET A 8 -21.065 -3.733 -3.073 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.053 -2.236 -2.161 1.00 0.00 H new ATOM 0 HG2 MET A 8 -20.792 -0.906 -4.040 1.00 0.00 H new ATOM 0 HG3 MET A 8 -19.832 -2.101 -4.889 1.00 0.00 H new ATOM 0 HE1 MET A 8 -24.234 -1.162 -5.196 1.00 0.00 H new ATOM 0 HE2 MET A 8 -23.619 -1.608 -3.586 1.00 0.00 H new ATOM 0 HE3 MET A 8 -22.890 -0.248 -4.471 1.00 0.00 H new ATOM 136 N LEU A 9 -18.409 -1.306 -1.045 1.00 0.00 N ATOM 137 CA LEU A 9 -17.809 -0.021 -0.558 1.00 0.00 C ATOM 138 C LEU A 9 -16.332 -0.095 -0.901 1.00 0.00 C ATOM 139 O LEU A 9 -15.764 0.747 -1.563 1.00 0.00 O ATOM 140 CB LEU A 9 -18.053 0.080 0.995 1.00 0.00 C ATOM 141 CG LEU A 9 -16.786 0.055 1.951 1.00 0.00 C ATOM 142 CD1 LEU A 9 -15.701 1.129 1.611 1.00 0.00 C ATOM 143 CD2 LEU A 9 -17.247 0.298 3.394 1.00 0.00 C ATOM 0 H LEU A 9 -18.789 -1.899 -0.307 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.249 0.865 -1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -18.599 1.004 1.188 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -18.706 -0.743 1.285 1.00 0.00 H new ATOM 0 HG LEU A 9 -16.326 -0.923 1.814 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -14.871 1.042 2.312 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -15.337 0.970 0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -16.138 2.125 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -16.384 0.283 4.059 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -17.739 1.268 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -17.946 -0.484 3.689 1.00 0.00 H new ATOM 172 N ASN A 11 -14.976 -1.848 -2.866 1.00 0.00 N ATOM 173 CA ASN A 11 -14.807 -1.912 -4.354 1.00 0.00 C ATOM 174 C ASN A 11 -15.275 -0.636 -5.068 1.00 0.00 C ATOM 175 O ASN A 11 -15.082 -0.498 -6.259 1.00 0.00 O ATOM 176 CB ASN A 11 -15.598 -3.142 -4.847 1.00 0.00 C ATOM 177 CG ASN A 11 -15.306 -3.440 -6.322 1.00 0.00 C ATOM 178 OD1 ASN A 11 -15.995 -2.981 -7.211 1.00 0.00 O ATOM 179 ND2 ASN A 11 -14.294 -4.205 -6.627 1.00 0.00 N ATOM 0 HA ASN A 11 -13.747 -2.000 -4.591 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.339 -4.010 -4.241 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.666 -2.967 -4.714 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -14.088 -4.412 -7.604 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.709 -4.596 -5.888 1.00 0.00 H new ATOM 186 N LEU A 12 -15.875 0.259 -4.330 1.00 0.00 N ATOM 187 CA LEU A 12 -16.372 1.536 -4.894 1.00 0.00 C ATOM 188 C LEU A 12 -15.185 2.488 -4.714 1.00 0.00 C ATOM 189 O LEU A 12 -14.596 2.960 -5.666 1.00 0.00 O ATOM 190 CB LEU A 12 -17.648 1.912 -4.063 1.00 0.00 C ATOM 191 CG LEU A 12 -17.756 3.410 -3.727 1.00 0.00 C ATOM 192 CD1 LEU A 12 -17.694 4.287 -5.006 1.00 0.00 C ATOM 193 CD2 LEU A 12 -19.082 3.667 -2.989 1.00 0.00 C ATOM 0 H LEU A 12 -16.043 0.149 -3.330 1.00 0.00 H new ATOM 0 HA LEU A 12 -16.674 1.537 -5.941 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -18.534 1.610 -4.621 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.646 1.341 -3.135 1.00 0.00 H new ATOM 0 HG LEU A 12 -16.911 3.681 -3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -17.773 5.339 -4.730 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -16.747 4.117 -5.518 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -18.518 4.023 -5.669 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.165 4.727 -2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -19.916 3.374 -3.627 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -19.106 3.083 -2.069 1.00 0.00 H new ATOM 205 N ARG A 13 -14.893 2.723 -3.462 1.00 0.00 N ATOM 206 CA ARG A 13 -13.777 3.617 -3.068 1.00 0.00 C ATOM 207 C ARG A 13 -12.493 2.820 -2.783 1.00 0.00 C ATOM 208 O ARG A 13 -11.738 3.160 -1.890 1.00 0.00 O ATOM 209 CB ARG A 13 -14.243 4.437 -1.825 1.00 0.00 C ATOM 210 CG ARG A 13 -14.873 3.556 -0.730 1.00 0.00 C ATOM 211 CD ARG A 13 -15.310 4.445 0.453 1.00 0.00 C ATOM 212 NE ARG A 13 -16.498 5.259 0.036 1.00 0.00 N ATOM 213 CZ ARG A 13 -17.713 4.764 0.019 1.00 0.00 C ATOM 214 NH1 ARG A 13 -17.944 3.525 0.369 1.00 0.00 N ATOM 215 NH2 ARG A 13 -18.685 5.547 -0.360 1.00 0.00 N ATOM 0 H ARG A 13 -15.401 2.317 -2.676 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.531 4.296 -3.885 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.390 4.972 -1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -14.967 5.188 -2.142 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -15.731 3.017 -1.131 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -14.156 2.808 -0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -15.560 3.828 1.316 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.492 5.099 0.755 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.357 6.230 -0.244 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -17.172 2.925 0.662 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.896 3.158 0.349 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -18.488 6.510 -0.631 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -19.642 5.196 -0.385 1.00 0.00 H new ATOM 246 N ALA A 15 -9.915 2.955 -3.923 1.00 0.00 N ATOM 247 CA ALA A 15 -8.773 3.908 -4.097 1.00 0.00 C ATOM 248 C ALA A 15 -8.615 4.742 -2.821 1.00 0.00 C ATOM 249 O ALA A 15 -7.516 4.980 -2.358 1.00 0.00 O ATOM 250 CB ALA A 15 -9.069 4.824 -5.288 1.00 0.00 C ATOM 0 HA ALA A 15 -7.849 3.360 -4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.243 5.522 -5.424 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.187 4.222 -6.189 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.987 5.380 -5.100 1.00 0.00 H new ATOM 256 N GLU A 16 -9.745 5.158 -2.302 1.00 0.00 N ATOM 257 CA GLU A 16 -9.783 5.982 -1.054 1.00 0.00 C ATOM 258 C GLU A 16 -9.097 5.177 0.053 1.00 0.00 C ATOM 259 O GLU A 16 -8.168 5.631 0.691 1.00 0.00 O ATOM 260 CB GLU A 16 -11.252 6.259 -0.705 1.00 0.00 C ATOM 261 CG GLU A 16 -11.372 7.405 0.310 1.00 0.00 C ATOM 262 CD GLU A 16 -12.859 7.596 0.664 1.00 0.00 C ATOM 263 OE1 GLU A 16 -13.530 8.243 -0.124 1.00 0.00 O ATOM 264 OE2 GLU A 16 -13.241 7.083 1.704 1.00 0.00 O ATOM 0 H GLU A 16 -10.662 4.956 -2.700 1.00 0.00 H new ATOM 0 HA GLU A 16 -9.269 6.935 -1.178 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.803 6.512 -1.611 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.708 5.357 -0.296 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.796 7.177 1.207 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.962 8.324 -0.108 1.00 0.00 H new ATOM 271 N VAL A 17 -9.606 3.986 0.224 1.00 0.00 N ATOM 272 CA VAL A 17 -9.086 3.043 1.245 1.00 0.00 C ATOM 273 C VAL A 17 -7.608 2.717 0.963 1.00 0.00 C ATOM 274 O VAL A 17 -6.850 2.454 1.875 1.00 0.00 O ATOM 275 CB VAL A 17 -9.947 1.754 1.201 1.00 0.00 C ATOM 276 CG1 VAL A 17 -9.468 0.770 2.294 1.00 0.00 C ATOM 277 CG2 VAL A 17 -11.436 2.109 1.447 1.00 0.00 C ATOM 0 H VAL A 17 -10.386 3.621 -0.322 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.146 3.492 2.236 1.00 0.00 H new ATOM 0 HB VAL A 17 -9.842 1.289 0.221 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -10.075 -0.135 2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -8.423 0.513 2.119 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -9.568 1.238 3.274 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -12.037 1.200 1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -11.541 2.579 2.425 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -11.778 2.797 0.674 1.00 0.00 H new