USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -88:sc= 1.14 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -149:sc= -0.451 (180deg=-1.76!) USER MOD Single : A 13 ASN : amide:sc= -0.0935 X(o=-0.094,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.357 -6.586 1.302 1.00 2.02 N ATOM 55 CA LYS A 4 0.328 -7.277 2.586 1.00 65.44 C ATOM 56 C LYS A 4 -0.301 -8.660 2.445 1.00 40.31 C ATOM 57 O LYS A 4 -1.005 -9.127 3.341 1.00 11.43 O ATOM 58 CB LYS A 4 -0.449 -6.454 3.615 1.00 40.43 C ATOM 59 CG LYS A 4 -1.431 -5.475 2.994 1.00 3.11 C ATOM 60 CD LYS A 4 -2.566 -5.144 3.948 1.00 51.41 C ATOM 61 CE LYS A 4 -2.051 -4.497 5.225 1.00 62.13 C ATOM 62 NZ LYS A 4 -3.163 -4.021 6.093 1.00 22.34 N ATOM 0 HA LYS A 4 1.356 -7.397 2.929 1.00 65.44 H new ATOM 0 HB2 LYS A 4 -0.992 -7.131 4.275 1.00 40.43 H new ATOM 0 HB3 LYS A 4 0.258 -5.903 4.236 1.00 40.43 H new ATOM 0 HG2 LYS A 4 -0.908 -4.559 2.718 1.00 3.11 H new ATOM 0 HG3 LYS A 4 -1.838 -5.899 2.076 1.00 3.11 H new ATOM 0 HD2 LYS A 4 -3.271 -4.473 3.457 1.00 51.41 H new ATOM 0 HD3 LYS A 4 -3.112 -6.054 4.195 1.00 51.41 H new ATOM 0 HE2 LYS A 4 -1.442 -5.214 5.775 1.00 62.13 H new ATOM 0 HE3 LYS A 4 -1.404 -3.658 4.971 1.00 62.13 H new ATOM 0 HZ1 LYS A 4 -2.771 -3.587 6.953 1.00 22.34 H new ATOM 0 HZ2 LYS A 4 -3.729 -3.318 5.577 1.00 22.34 H new ATOM 0 HZ3 LYS A 4 -3.767 -4.826 6.356 1.00 22.34 H new ATOM 76 N LEU A 5 -0.042 -9.310 1.316 1.00 32.41 N ATOM 77 CA LEU A 5 -0.582 -10.641 1.059 1.00 53.11 C ATOM 78 C LEU A 5 -0.463 -11.525 2.296 1.00 73.42 C ATOM 79 O LEU A 5 -1.360 -12.314 2.597 1.00 64.25 O ATOM 80 CB LEU A 5 0.147 -11.290 -0.119 1.00 22.15 C ATOM 81 CG LEU A 5 -0.738 -11.959 -1.170 1.00 74.42 C ATOM 82 CD1 LEU A 5 -0.076 -11.905 -2.538 1.00 74.22 C ATOM 83 CD2 LEU A 5 -1.038 -13.399 -0.777 1.00 41.33 C ATOM 0 H LEU A 5 0.538 -8.938 0.564 1.00 32.41 H new ATOM 0 HA LEU A 5 -1.638 -10.536 0.811 1.00 53.11 H new ATOM 0 HB2 LEU A 5 0.749 -10.527 -0.613 1.00 22.15 H new ATOM 0 HB3 LEU A 5 0.838 -12.036 0.274 1.00 22.15 H new ATOM 0 HG LEU A 5 -1.681 -11.414 -1.223 1.00 74.42 H new ATOM 0 HD11 LEU A 5 -0.721 -12.386 -3.273 1.00 74.22 H new ATOM 0 HD12 LEU A 5 0.087 -10.865 -2.823 1.00 74.22 H new ATOM 0 HD13 LEU A 5 0.881 -12.425 -2.500 1.00 74.22 H new ATOM 0 HD21 LEU A 5 -1.669 -13.860 -1.537 1.00 41.33 H new ATOM 0 HD22 LEU A 5 -0.105 -13.956 -0.695 1.00 41.33 H new ATOM 0 HD23 LEU A 5 -1.555 -13.414 0.182 1.00 41.33 H new ATOM 95 N PHE A 6 0.648 -11.387 3.011 1.00 63.31 N ATOM 96 CA PHE A 6 0.884 -12.173 4.217 1.00 43.15 C ATOM 97 C PHE A 6 1.118 -11.265 5.420 1.00 13.14 C ATOM 98 O PHE A 6 1.170 -11.728 6.559 1.00 11.45 O ATOM 99 CB PHE A 6 2.087 -13.098 4.021 1.00 61.14 C ATOM 100 CG PHE A 6 1.934 -14.431 4.695 1.00 21.41 C ATOM 101 CD1 PHE A 6 2.659 -14.732 5.837 1.00 62.43 C ATOM 102 CD2 PHE A 6 1.065 -15.384 4.187 1.00 4.12 C ATOM 103 CE1 PHE A 6 2.520 -15.958 6.460 1.00 24.22 C ATOM 104 CE2 PHE A 6 0.922 -16.611 4.807 1.00 61.15 C ATOM 105 CZ PHE A 6 1.651 -16.899 5.944 1.00 64.14 C ATOM 0 H PHE A 6 1.399 -10.738 2.777 1.00 63.31 H new ATOM 0 HA PHE A 6 -0.003 -12.777 4.406 1.00 43.15 H new ATOM 0 HB2 PHE A 6 2.244 -13.255 2.954 1.00 61.14 H new ATOM 0 HB3 PHE A 6 2.980 -12.606 4.406 1.00 61.14 H new ATOM 0 HD1 PHE A 6 3.341 -14.000 6.245 1.00 62.43 H new ATOM 0 HD2 PHE A 6 0.493 -15.165 3.297 1.00 4.12 H new ATOM 0 HE1 PHE A 6 3.091 -16.180 7.350 1.00 24.22 H new ATOM 0 HE2 PHE A 6 0.240 -17.344 4.402 1.00 61.15 H new ATOM 0 HZ PHE A 6 1.542 -17.858 6.429 1.00 64.14 H new ATOM 115 N ALA A 7 1.258 -9.970 5.158 1.00 10.55 N ATOM 116 CA ALA A 7 1.484 -8.996 6.219 1.00 3.23 C ATOM 117 C ALA A 7 0.220 -8.777 7.043 1.00 73.22 C ATOM 118 O ALA A 7 0.286 -8.436 8.224 1.00 44.42 O ATOM 119 CB ALA A 7 1.968 -7.678 5.632 1.00 63.31 C ATOM 0 H ALA A 7 1.219 -9.571 4.220 1.00 10.55 H new ATOM 0 HA ALA A 7 2.254 -9.391 6.882 1.00 3.23 H new ATOM 0 HB1 ALA A 7 2.133 -6.960 6.436 1.00 63.31 H new ATOM 0 HB2 ALA A 7 2.902 -7.841 5.094 1.00 63.31 H new ATOM 0 HB3 ALA A 7 1.217 -7.288 4.945 1.00 63.31 H new ATOM 125 N LYS A 8 -0.933 -8.976 6.412 1.00 1.53 N ATOM 126 CA LYS A 8 -2.214 -8.801 7.086 1.00 11.22 C ATOM 127 C LYS A 8 -2.661 -10.099 7.750 1.00 32.31 C ATOM 128 O LYS A 8 -3.301 -10.081 8.802 1.00 52.11 O ATOM 129 CB LYS A 8 -3.278 -8.332 6.090 1.00 24.35 C ATOM 130 CG LYS A 8 -3.460 -9.270 4.910 1.00 53.24 C ATOM 131 CD LYS A 8 -4.910 -9.698 4.756 1.00 13.34 C ATOM 132 CE LYS A 8 -5.741 -8.619 4.078 1.00 61.33 C ATOM 133 NZ LYS A 8 -6.449 -9.139 2.875 1.00 31.23 N ATOM 0 H LYS A 8 -1.006 -9.259 5.435 1.00 1.53 H new ATOM 0 HA LYS A 8 -2.089 -8.043 7.859 1.00 11.22 H new ATOM 0 HB2 LYS A 8 -4.230 -8.227 6.610 1.00 24.35 H new ATOM 0 HB3 LYS A 8 -3.007 -7.344 5.719 1.00 24.35 H new ATOM 0 HG2 LYS A 8 -3.126 -8.777 3.997 1.00 53.24 H new ATOM 0 HG3 LYS A 8 -2.832 -10.151 5.044 1.00 53.24 H new ATOM 0 HD2 LYS A 8 -4.959 -10.617 4.172 1.00 13.34 H new ATOM 0 HD3 LYS A 8 -5.331 -9.920 5.737 1.00 13.34 H new ATOM 0 HE2 LYS A 8 -6.470 -8.223 4.786 1.00 61.33 H new ATOM 0 HE3 LYS A 8 -5.095 -7.790 3.789 1.00 61.33 H new ATOM 0 HZ1 LYS A 8 -7.004 -8.374 2.441 1.00 31.23 H new ATOM 0 HZ2 LYS A 8 -5.753 -9.494 2.189 1.00 31.23 H new ATOM 0 HZ3 LYS A 8 -7.085 -9.913 3.154 1.00 31.23 H new ATOM 147 N ILE A 9 -2.319 -11.224 7.130 1.00 0.33 N ATOM 148 CA ILE A 9 -2.683 -12.530 7.663 1.00 33.54 C ATOM 149 C ILE A 9 -1.842 -12.879 8.886 1.00 23.52 C ATOM 150 O ILE A 9 -2.274 -13.636 9.757 1.00 41.13 O ATOM 151 CB ILE A 9 -2.515 -13.637 6.605 1.00 2.04 C ATOM 152 CG1 ILE A 9 -1.054 -14.088 6.536 1.00 74.02 C ATOM 153 CG2 ILE A 9 -2.989 -13.146 5.246 1.00 63.14 C ATOM 154 CD1 ILE A 9 -0.737 -15.250 7.450 1.00 23.41 C ATOM 0 H ILE A 9 -1.790 -11.256 6.258 1.00 0.33 H new ATOM 0 HA ILE A 9 -3.732 -12.471 7.952 1.00 33.54 H new ATOM 0 HB ILE A 9 -3.126 -14.492 6.893 1.00 2.04 H new ATOM 0 HG12 ILE A 9 -0.817 -14.368 5.510 1.00 74.02 H new ATOM 0 HG13 ILE A 9 -0.410 -13.247 6.794 1.00 74.02 H new ATOM 0 HG21 ILE A 9 -2.864 -13.939 4.509 1.00 63.14 H new ATOM 0 HG22 ILE A 9 -4.041 -12.869 5.306 1.00 63.14 H new ATOM 0 HG23 ILE A 9 -2.402 -12.278 4.948 1.00 63.14 H new ATOM 0 HD11 ILE A 9 0.315 -15.516 7.349 1.00 23.41 H new ATOM 0 HD12 ILE A 9 -0.942 -14.967 8.482 1.00 23.41 H new ATOM 0 HD13 ILE A 9 -1.355 -16.106 7.178 1.00 23.41 H new ATOM 166 N THR A 10 -0.636 -12.322 8.947 1.00 14.32 N ATOM 167 CA THR A 10 0.266 -12.573 10.063 1.00 4.23 C ATOM 168 C THR A 10 -0.028 -11.636 11.230 1.00 64.43 C ATOM 169 O THR A 10 0.032 -10.415 11.089 1.00 11.41 O ATOM 170 CB THR A 10 1.739 -12.405 9.644 1.00 50.14 C ATOM 171 OG1 THR A 10 1.913 -11.162 8.955 1.00 44.41 O ATOM 172 CG2 THR A 10 2.181 -13.553 8.748 1.00 13.33 C ATOM 0 H THR A 10 -0.262 -11.694 8.236 1.00 14.32 H new ATOM 0 HA THR A 10 0.100 -13.604 10.377 1.00 4.23 H new ATOM 0 HB THR A 10 2.353 -12.410 10.545 1.00 50.14 H new ATOM 0 HG1 THR A 10 1.747 -11.292 7.998 1.00 44.41 H new ATOM 0 HG21 THR A 10 3.224 -13.413 8.465 1.00 13.33 H new ATOM 0 HG22 THR A 10 2.074 -14.496 9.285 1.00 13.33 H new ATOM 0 HG23 THR A 10 1.561 -13.574 7.851 1.00 13.33 H new ATOM 180 N LYS A 11 -0.345 -12.216 12.382 1.00 25.24 N ATOM 181 CA LYS A 11 -0.646 -11.434 13.575 1.00 12.14 C ATOM 182 C LYS A 11 0.325 -11.766 14.704 1.00 70.12 C ATOM 183 O LYS A 11 0.079 -11.439 15.865 1.00 21.10 O ATOM 184 CB LYS A 11 -2.083 -11.695 14.032 1.00 74.23 C ATOM 185 CG LYS A 11 -2.457 -13.167 14.051 1.00 32.24 C ATOM 186 CD LYS A 11 -3.004 -13.622 12.708 1.00 3.34 C ATOM 187 CE LYS A 11 -3.859 -14.872 12.849 1.00 43.23 C ATOM 188 NZ LYS A 11 -5.135 -14.759 12.090 1.00 61.13 N ATOM 0 H LYS A 11 -0.400 -13.226 12.515 1.00 25.24 H new ATOM 0 HA LYS A 11 -0.536 -10.379 13.324 1.00 12.14 H new ATOM 0 HB2 LYS A 11 -2.218 -11.281 15.031 1.00 74.23 H new ATOM 0 HB3 LYS A 11 -2.768 -11.163 13.371 1.00 74.23 H new ATOM 0 HG2 LYS A 11 -1.581 -13.762 14.308 1.00 32.24 H new ATOM 0 HG3 LYS A 11 -3.202 -13.344 14.827 1.00 32.24 H new ATOM 0 HD2 LYS A 11 -3.598 -12.822 12.266 1.00 3.34 H new ATOM 0 HD3 LYS A 11 -2.178 -13.820 12.026 1.00 3.34 H new ATOM 0 HE2 LYS A 11 -3.300 -15.737 12.492 1.00 43.23 H new ATOM 0 HE3 LYS A 11 -4.077 -15.046 13.903 1.00 43.23 H new ATOM 0 HZ1 LYS A 11 -5.689 -15.630 12.211 1.00 61.13 H new ATOM 0 HZ2 LYS A 11 -5.681 -13.949 12.447 1.00 61.13 H new ATOM 0 HZ3 LYS A 11 -4.927 -14.619 11.081 1.00 61.13 H new ATOM 202 N LYS A 12 1.430 -12.417 14.355 1.00 12.40 N ATOM 203 CA LYS A 12 2.440 -12.791 15.337 1.00 2.13 C ATOM 204 C LYS A 12 3.661 -11.881 15.236 1.00 34.52 C ATOM 205 O LYS A 12 3.904 -11.054 16.114 1.00 62.43 O ATOM 206 CB LYS A 12 2.860 -14.249 15.138 1.00 73.13 C ATOM 207 CG LYS A 12 1.912 -15.039 14.251 1.00 2.41 C ATOM 208 CD LYS A 12 2.133 -16.535 14.392 1.00 23.23 C ATOM 209 CE LYS A 12 1.325 -17.112 15.544 1.00 12.15 C ATOM 210 NZ LYS A 12 2.026 -16.952 16.849 1.00 52.04 N ATOM 0 H LYS A 12 1.648 -12.696 13.399 1.00 12.40 H new ATOM 0 HA LYS A 12 2.005 -12.677 16.330 1.00 2.13 H new ATOM 0 HB2 LYS A 12 3.859 -14.275 14.702 1.00 73.13 H new ATOM 0 HB3 LYS A 12 2.925 -14.736 16.111 1.00 73.13 H new ATOM 0 HG2 LYS A 12 0.882 -14.796 14.511 1.00 2.41 H new ATOM 0 HG3 LYS A 12 2.056 -14.745 13.211 1.00 2.41 H new ATOM 0 HD2 LYS A 12 1.853 -17.034 13.464 1.00 23.23 H new ATOM 0 HD3 LYS A 12 3.192 -16.734 14.554 1.00 23.23 H new ATOM 0 HE2 LYS A 12 0.355 -16.618 15.590 1.00 12.15 H new ATOM 0 HE3 LYS A 12 1.136 -18.170 15.361 1.00 12.15 H new ATOM 0 HZ1 LYS A 12 1.775 -17.742 17.477 1.00 52.04 H new ATOM 0 HZ2 LYS A 12 3.054 -16.948 16.693 1.00 52.04 H new ATOM 0 HZ3 LYS A 12 1.739 -16.055 17.289 1.00 52.04 H new ATOM 224 N ASN A 13 4.423 -12.040 14.159 1.00 4.24 N ATOM 225 CA ASN A 13 5.618 -11.232 13.944 1.00 42.24 C ATOM 226 C ASN A 13 5.258 -9.756 13.800 1.00 63.21 C ATOM 227 O ASN A 13 6.110 -8.881 13.953 1.00 63.51 O ATOM 228 CB ASN A 13 6.364 -11.710 12.696 1.00 23.24 C ATOM 229 CG ASN A 13 7.717 -12.312 13.027 1.00 54.22 C ATOM 230 OD1 ASN A 13 8.732 -11.948 12.433 1.00 10.35 O ATOM 231 ND2 ASN A 13 7.735 -13.238 13.978 1.00 63.31 N ATOM 0 H ASN A 13 4.235 -12.720 13.422 1.00 4.24 H new ATOM 0 HA ASN A 13 6.265 -11.347 14.813 1.00 42.24 H new ATOM 0 HB2 ASN A 13 5.757 -12.451 12.175 1.00 23.24 H new ATOM 0 HB3 ASN A 13 6.500 -10.871 12.013 1.00 23.24 H new ATOM 0 HD21 ASN A 13 8.615 -13.679 14.243 1.00 63.31 H new ATOM 0 HD22 ASN A 13 6.868 -13.508 14.443 1.00 63.31 H new ATOM 238 N MET A 14 3.990 -9.488 13.506 1.00 44.04 N ATOM 239 CA MET A 14 3.517 -8.118 13.343 1.00 23.11 C ATOM 240 C MET A 14 3.745 -7.310 14.616 1.00 3.44 C ATOM 241 O MET A 14 4.350 -6.238 14.582 1.00 34.25 O ATOM 242 CB MET A 14 2.032 -8.109 12.978 1.00 14.13 C ATOM 243 CG MET A 14 1.527 -6.751 12.518 1.00 2.35 C ATOM 244 SD MET A 14 1.085 -6.729 10.771 1.00 63.25 S ATOM 245 CE MET A 14 1.765 -5.150 10.269 1.00 53.40 C ATOM 0 H MET A 14 3.272 -10.201 13.376 1.00 44.04 H new ATOM 0 HA MET A 14 4.085 -7.657 12.535 1.00 23.11 H new ATOM 0 HB2 MET A 14 1.856 -8.839 12.188 1.00 14.13 H new ATOM 0 HB3 MET A 14 1.452 -8.429 13.843 1.00 14.13 H new ATOM 0 HG2 MET A 14 0.657 -6.471 13.112 1.00 2.35 H new ATOM 0 HG3 MET A 14 2.295 -6.000 12.704 1.00 2.35 H new ATOM 0 HE1 MET A 14 1.571 -4.991 9.208 1.00 53.40 H new ATOM 0 HE2 MET A 14 1.298 -4.352 10.847 1.00 53.40 H new ATOM 0 HE3 MET A 14 2.840 -5.144 10.446 1.00 53.40 H new ATOM 255 N ALA A 15 3.257 -7.830 15.738 1.00 44.03 N ATOM 256 CA ALA A 15 3.410 -7.157 17.022 1.00 53.03 C ATOM 257 C ALA A 15 4.830 -7.309 17.556 1.00 51.20 C ATOM 258 O ALA A 15 5.156 -6.808 18.633 1.00 52.23 O ATOM 259 CB ALA A 15 2.405 -7.702 18.026 1.00 71.12 C ATOM 0 H ALA A 15 2.752 -8.715 15.783 1.00 44.03 H new ATOM 0 HA ALA A 15 3.218 -6.094 16.873 1.00 53.03 H new ATOM 0 HB1 ALA A 15 2.530 -7.191 18.980 1.00 71.12 H new ATOM 0 HB2 ALA A 15 1.394 -7.536 17.655 1.00 71.12 H new ATOM 0 HB3 ALA A 15 2.570 -8.771 18.163 1.00 71.12 H new ATOM 265 N HIS A 16 5.672 -8.004 16.797 1.00 14.32 N ATOM 266 CA HIS A 16 7.058 -8.222 17.195 1.00 12.42 C ATOM 267 C HIS A 16 8.000 -7.331 16.392 1.00 42.54 C ATOM 268 O HIS A 16 9.149 -7.117 16.779 1.00 24.53 O ATOM 269 CB HIS A 16 7.440 -9.690 17.006 1.00 42.21 C ATOM 270 CG HIS A 16 7.721 -10.406 18.291 1.00 60.11 C ATOM 271 ND1 HIS A 16 8.884 -10.233 19.010 1.00 4.35 N ATOM 272 CD2 HIS A 16 6.980 -11.301 18.986 1.00 44.21 C ATOM 273 CE1 HIS A 16 8.848 -10.991 20.092 1.00 60.04 C ATOM 274 NE2 HIS A 16 7.703 -11.649 20.101 1.00 72.04 N ATOM 0 H HIS A 16 5.418 -8.426 15.903 1.00 14.32 H new ATOM 0 HA HIS A 16 7.153 -7.963 18.250 1.00 12.42 H new ATOM 0 HB2 HIS A 16 6.633 -10.203 16.483 1.00 42.21 H new ATOM 0 HB3 HIS A 16 8.321 -9.748 16.367 1.00 42.21 H new ATOM 0 HD2 HIS A 16 6.003 -11.672 18.714 1.00 44.21 H new ATOM 0 HE1 HIS A 16 9.623 -11.060 20.841 1.00 60.04 H new ATOM 0 HE2 HIS A 16 7.404 -12.309 20.819 1.00 72.04 H new