USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=4 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+ -158:sc= -0.288 (180deg=-0.759) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.12) USER MOD Single : A 10 THR OG1 : rot -105:sc= 1.3 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0327) USER MOD Single : A 13 ASN : amide:sc= -0.135 K(o=-0.14,f=-0.91) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0477 X(o=-0.048,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.266 -6.870 1.436 1.00 72.33 N ATOM 55 CA LYS A 4 0.321 -7.575 2.711 1.00 5.31 C ATOM 56 C LYS A 4 -0.312 -8.958 2.597 1.00 44.31 C ATOM 57 O LYS A 4 -1.023 -9.402 3.499 1.00 73.43 O ATOM 58 CB LYS A 4 -0.391 -6.764 3.796 1.00 22.14 C ATOM 59 CG LYS A 4 -1.550 -5.934 3.273 1.00 10.21 C ATOM 60 CD LYS A 4 -2.133 -5.044 4.358 1.00 31.11 C ATOM 61 CE LYS A 4 -3.598 -5.364 4.614 1.00 22.21 C ATOM 62 NZ LYS A 4 -3.952 -5.225 6.054 1.00 75.43 N ATOM 0 HA LYS A 4 1.369 -7.697 2.985 1.00 5.31 H new ATOM 0 HB2 LYS A 4 -0.760 -7.445 4.563 1.00 22.14 H new ATOM 0 HB3 LYS A 4 0.331 -6.103 4.276 1.00 22.14 H new ATOM 0 HG2 LYS A 4 -1.211 -5.319 2.440 1.00 10.21 H new ATOM 0 HG3 LYS A 4 -2.326 -6.594 2.887 1.00 10.21 H new ATOM 0 HD2 LYS A 4 -1.565 -5.172 5.279 1.00 31.11 H new ATOM 0 HD3 LYS A 4 -2.034 -3.999 4.065 1.00 31.11 H new ATOM 0 HE2 LYS A 4 -4.224 -4.698 4.020 1.00 22.21 H new ATOM 0 HE3 LYS A 4 -3.811 -6.381 4.284 1.00 22.21 H new ATOM 0 HZ1 LYS A 4 -4.804 -5.785 6.258 1.00 75.43 H new ATOM 0 HZ2 LYS A 4 -3.164 -5.568 6.640 1.00 75.43 H new ATOM 0 HZ3 LYS A 4 -4.135 -4.225 6.271 1.00 75.43 H new ATOM 76 N LEU A 5 -0.047 -9.634 1.485 1.00 74.24 N ATOM 77 CA LEU A 5 -0.590 -10.968 1.253 1.00 33.33 C ATOM 78 C LEU A 5 -0.467 -11.831 2.505 1.00 24.11 C ATOM 79 O LEU A 5 -1.356 -12.623 2.816 1.00 15.04 O ATOM 80 CB LEU A 5 0.133 -11.639 0.084 1.00 21.12 C ATOM 81 CG LEU A 5 -0.677 -11.801 -1.202 1.00 71.33 C ATOM 82 CD1 LEU A 5 -0.480 -10.599 -2.112 1.00 52.23 C ATOM 83 CD2 LEU A 5 -0.287 -13.085 -1.920 1.00 60.20 C ATOM 0 H LEU A 5 0.540 -9.281 0.730 1.00 74.24 H new ATOM 0 HA LEU A 5 -1.647 -10.865 1.007 1.00 33.33 H new ATOM 0 HB2 LEU A 5 1.028 -11.060 -0.144 1.00 21.12 H new ATOM 0 HB3 LEU A 5 0.466 -12.626 0.407 1.00 21.12 H new ATOM 0 HG LEU A 5 -1.733 -11.862 -0.938 1.00 71.33 H new ATOM 0 HD11 LEU A 5 -1.064 -10.732 -3.022 1.00 52.23 H new ATOM 0 HD12 LEU A 5 -0.809 -9.696 -1.598 1.00 52.23 H new ATOM 0 HD13 LEU A 5 0.575 -10.506 -2.369 1.00 52.23 H new ATOM 0 HD21 LEU A 5 -0.874 -13.184 -2.833 1.00 60.20 H new ATOM 0 HD22 LEU A 5 0.773 -13.054 -2.171 1.00 60.20 H new ATOM 0 HD23 LEU A 5 -0.481 -13.938 -1.270 1.00 60.20 H new ATOM 95 N PHE A 6 0.642 -11.671 3.221 1.00 54.23 N ATOM 96 CA PHE A 6 0.881 -12.434 4.440 1.00 64.21 C ATOM 97 C PHE A 6 1.117 -11.504 5.626 1.00 31.15 C ATOM 98 O PHE A 6 1.172 -11.946 6.774 1.00 52.13 O ATOM 99 CB PHE A 6 2.085 -13.362 4.258 1.00 53.41 C ATOM 100 CG PHE A 6 1.946 -14.672 4.980 1.00 45.54 C ATOM 101 CD1 PHE A 6 2.681 -14.927 6.126 1.00 3.21 C ATOM 102 CD2 PHE A 6 1.082 -15.648 4.511 1.00 0.12 C ATOM 103 CE1 PHE A 6 2.556 -16.131 6.793 1.00 22.10 C ATOM 104 CE2 PHE A 6 0.952 -16.854 5.174 1.00 5.30 C ATOM 105 CZ PHE A 6 1.691 -17.096 6.316 1.00 63.15 C ATOM 0 H PHE A 6 1.389 -11.020 2.978 1.00 54.23 H new ATOM 0 HA PHE A 6 -0.005 -13.035 4.643 1.00 64.21 H new ATOM 0 HB2 PHE A 6 2.227 -13.555 3.195 1.00 53.41 H new ATOM 0 HB3 PHE A 6 2.982 -12.854 4.612 1.00 53.41 H new ATOM 0 HD1 PHE A 6 3.360 -14.176 6.503 1.00 3.21 H new ATOM 0 HD2 PHE A 6 0.504 -15.465 3.618 1.00 0.12 H new ATOM 0 HE1 PHE A 6 3.134 -16.317 7.686 1.00 22.10 H new ATOM 0 HE2 PHE A 6 0.273 -17.606 4.800 1.00 5.30 H new ATOM 0 HZ PHE A 6 1.592 -18.038 6.835 1.00 63.15 H new ATOM 115 N ALA A 7 1.256 -10.214 5.341 1.00 52.44 N ATOM 116 CA ALA A 7 1.484 -9.221 6.383 1.00 51.41 C ATOM 117 C ALA A 7 0.221 -8.987 7.204 1.00 14.33 C ATOM 118 O ALA A 7 0.289 -8.645 8.385 1.00 44.50 O ATOM 119 CB ALA A 7 1.967 -7.914 5.771 1.00 70.25 C ATOM 0 H ALA A 7 1.215 -9.832 4.396 1.00 52.44 H new ATOM 0 HA ALA A 7 2.255 -9.603 7.052 1.00 51.41 H new ATOM 0 HB1 ALA A 7 2.133 -7.182 6.561 1.00 70.25 H new ATOM 0 HB2 ALA A 7 2.900 -8.086 5.234 1.00 70.25 H new ATOM 0 HB3 ALA A 7 1.214 -7.536 5.079 1.00 70.25 H new ATOM 125 N LYS A 8 -0.933 -9.173 6.572 1.00 13.32 N ATOM 126 CA LYS A 8 -2.213 -8.983 7.244 1.00 54.21 C ATOM 127 C LYS A 8 -2.662 -10.268 7.933 1.00 54.44 C ATOM 128 O LYS A 8 -3.302 -10.228 8.984 1.00 75.12 O ATOM 129 CB LYS A 8 -3.277 -8.531 6.241 1.00 50.23 C ATOM 130 CG LYS A 8 -3.467 -9.493 5.081 1.00 41.02 C ATOM 131 CD LYS A 8 -4.918 -9.923 4.945 1.00 61.01 C ATOM 132 CE LYS A 8 -5.762 -8.839 4.293 1.00 40.41 C ATOM 133 NZ LYS A 8 -6.582 -8.099 5.292 1.00 53.35 N ATOM 0 H LYS A 8 -1.008 -9.455 5.595 1.00 13.32 H new ATOM 0 HA LYS A 8 -2.086 -8.210 8.002 1.00 54.21 H new ATOM 0 HB2 LYS A 8 -4.227 -8.411 6.762 1.00 50.23 H new ATOM 0 HB3 LYS A 8 -3.002 -7.552 5.849 1.00 50.23 H new ATOM 0 HG2 LYS A 8 -3.139 -9.018 4.156 1.00 41.02 H new ATOM 0 HG3 LYS A 8 -2.839 -10.371 5.229 1.00 41.02 H new ATOM 0 HD2 LYS A 8 -4.974 -10.835 4.351 1.00 61.01 H new ATOM 0 HD3 LYS A 8 -5.323 -10.158 5.929 1.00 61.01 H new ATOM 0 HE2 LYS A 8 -5.112 -8.140 3.767 1.00 40.41 H new ATOM 0 HE3 LYS A 8 -6.417 -9.288 3.547 1.00 40.41 H new ATOM 0 HZ1 LYS A 8 -7.287 -7.515 4.798 1.00 53.35 H new ATOM 0 HZ2 LYS A 8 -7.068 -8.777 5.913 1.00 53.35 H new ATOM 0 HZ3 LYS A 8 -5.965 -7.488 5.863 1.00 53.35 H new ATOM 147 N ILE A 9 -2.322 -11.404 7.335 1.00 62.24 N ATOM 148 CA ILE A 9 -2.688 -12.700 7.893 1.00 51.04 C ATOM 149 C ILE A 9 -1.849 -13.025 9.124 1.00 74.11 C ATOM 150 O ILE A 9 -2.283 -13.766 10.007 1.00 0.10 O ATOM 151 CB ILE A 9 -2.518 -13.827 6.857 1.00 21.21 C ATOM 152 CG1 ILE A 9 -1.060 -14.288 6.807 1.00 4.15 C ATOM 153 CG2 ILE A 9 -2.978 -13.360 5.485 1.00 53.44 C ATOM 154 CD1 ILE A 9 -0.756 -15.435 7.745 1.00 33.52 C ATOM 0 H ILE A 9 -1.794 -11.454 6.464 1.00 62.24 H new ATOM 0 HA ILE A 9 -3.738 -12.636 8.179 1.00 51.04 H new ATOM 0 HB ILE A 9 -3.137 -14.672 7.158 1.00 21.21 H new ATOM 0 HG12 ILE A 9 -0.817 -14.589 5.788 1.00 4.15 H new ATOM 0 HG13 ILE A 9 -0.413 -13.446 7.054 1.00 4.15 H new ATOM 0 HG21 ILE A 9 -2.851 -14.168 4.764 1.00 53.44 H new ATOM 0 HG22 ILE A 9 -4.029 -13.076 5.531 1.00 53.44 H new ATOM 0 HG23 ILE A 9 -2.383 -12.501 5.175 1.00 53.44 H new ATOM 0 HD11 ILE A 9 0.295 -15.709 7.656 1.00 33.52 H new ATOM 0 HD12 ILE A 9 -0.967 -15.132 8.771 1.00 33.52 H new ATOM 0 HD13 ILE A 9 -1.377 -16.292 7.485 1.00 33.52 H new ATOM 166 N THR A 10 -0.645 -12.465 9.178 1.00 50.51 N ATOM 167 CA THR A 10 0.255 -12.694 10.301 1.00 0.30 C ATOM 168 C THR A 10 -0.040 -11.733 11.447 1.00 12.01 C ATOM 169 O THR A 10 0.022 -10.515 11.282 1.00 45.53 O ATOM 170 CB THR A 10 1.729 -12.537 9.881 1.00 13.41 C ATOM 171 OG1 THR A 10 1.904 -11.313 9.158 1.00 62.33 O ATOM 172 CG2 THR A 10 2.174 -13.709 9.020 1.00 21.03 C ATOM 0 H THR A 10 -0.270 -11.849 8.456 1.00 50.51 H new ATOM 0 HA THR A 10 0.087 -13.717 10.636 1.00 0.30 H new ATOM 0 HB THR A 10 2.341 -12.517 10.783 1.00 13.41 H new ATOM 0 HG1 THR A 10 2.012 -11.509 8.204 1.00 62.33 H new ATOM 0 HG21 THR A 10 3.218 -13.576 8.736 1.00 21.03 H new ATOM 0 HG22 THR A 10 2.067 -14.636 9.583 1.00 21.03 H new ATOM 0 HG23 THR A 10 1.557 -13.756 8.123 1.00 21.03 H new ATOM 180 N LYS A 11 -0.362 -12.288 12.611 1.00 62.44 N ATOM 181 CA LYS A 11 -0.665 -11.481 13.786 1.00 31.24 C ATOM 182 C LYS A 11 0.311 -11.782 14.919 1.00 34.55 C ATOM 183 O LYS A 11 0.066 -11.431 16.074 1.00 54.02 O ATOM 184 CB LYS A 11 -2.100 -11.740 14.252 1.00 23.30 C ATOM 185 CG LYS A 11 -2.464 -13.214 14.308 1.00 11.34 C ATOM 186 CD LYS A 11 -3.010 -13.704 12.978 1.00 72.40 C ATOM 187 CE LYS A 11 -3.902 -14.924 13.157 1.00 1.50 C ATOM 188 NZ LYS A 11 -5.012 -14.949 12.165 1.00 61.43 N ATOM 0 H LYS A 11 -0.420 -13.295 12.765 1.00 62.44 H new ATOM 0 HA LYS A 11 -0.563 -10.431 13.511 1.00 31.24 H new ATOM 0 HB2 LYS A 11 -2.237 -11.303 15.241 1.00 23.30 H new ATOM 0 HB3 LYS A 11 -2.789 -11.229 13.580 1.00 23.30 H new ATOM 0 HG2 LYS A 11 -1.584 -13.797 14.578 1.00 11.34 H new ATOM 0 HG3 LYS A 11 -3.206 -13.377 15.089 1.00 11.34 H new ATOM 0 HD2 LYS A 11 -3.576 -12.905 12.499 1.00 72.40 H new ATOM 0 HD3 LYS A 11 -2.183 -13.951 12.313 1.00 72.40 H new ATOM 0 HE2 LYS A 11 -3.304 -15.829 13.056 1.00 1.50 H new ATOM 0 HE3 LYS A 11 -4.316 -14.927 14.165 1.00 1.50 H new ATOM 0 HZ1 LYS A 11 -5.597 -15.795 12.320 1.00 61.43 H new ATOM 0 HZ2 LYS A 11 -5.598 -14.097 12.278 1.00 61.43 H new ATOM 0 HZ3 LYS A 11 -4.617 -14.972 11.203 1.00 61.43 H new ATOM 202 N LYS A 12 1.418 -12.434 14.583 1.00 65.14 N ATOM 203 CA LYS A 12 2.433 -12.780 15.571 1.00 63.54 C ATOM 204 C LYS A 12 3.640 -11.854 15.459 1.00 61.33 C ATOM 205 O LYS A 12 3.871 -11.013 16.326 1.00 54.43 O ATOM 206 CB LYS A 12 2.875 -14.235 15.390 1.00 13.33 C ATOM 207 CG LYS A 12 1.942 -15.049 14.510 1.00 43.42 C ATOM 208 CD LYS A 12 2.193 -16.540 14.660 1.00 5.42 C ATOM 209 CE LYS A 12 0.923 -17.345 14.431 1.00 5.32 C ATOM 210 NZ LYS A 12 0.381 -17.146 13.059 1.00 55.31 N ATOM 0 H LYS A 12 1.636 -12.734 13.633 1.00 65.14 H new ATOM 0 HA LYS A 12 1.995 -12.659 16.562 1.00 63.54 H new ATOM 0 HB2 LYS A 12 3.875 -14.251 14.957 1.00 13.33 H new ATOM 0 HB3 LYS A 12 2.944 -14.710 16.369 1.00 13.33 H new ATOM 0 HG2 LYS A 12 0.907 -14.825 14.770 1.00 43.42 H new ATOM 0 HG3 LYS A 12 2.078 -14.759 13.468 1.00 43.42 H new ATOM 0 HD2 LYS A 12 2.957 -16.855 13.950 1.00 5.42 H new ATOM 0 HD3 LYS A 12 2.581 -16.746 15.658 1.00 5.42 H new ATOM 0 HE2 LYS A 12 1.130 -18.403 14.590 1.00 5.32 H new ATOM 0 HE3 LYS A 12 0.171 -17.054 15.164 1.00 5.32 H new ATOM 0 HZ1 LYS A 12 -0.402 -17.810 12.895 1.00 55.31 H new ATOM 0 HZ2 LYS A 12 0.034 -16.171 12.961 1.00 55.31 H new ATOM 0 HZ3 LYS A 12 1.132 -17.318 12.361 1.00 55.31 H new ATOM 224 N ASN A 13 4.406 -12.015 14.384 1.00 1.05 N ATOM 225 CA ASN A 13 5.589 -11.192 14.159 1.00 31.01 C ATOM 226 C ASN A 13 5.207 -9.724 13.998 1.00 3.43 C ATOM 227 O ASN A 13 6.046 -8.835 14.141 1.00 3.21 O ATOM 228 CB ASN A 13 6.342 -11.674 12.917 1.00 10.25 C ATOM 229 CG ASN A 13 7.703 -12.252 13.255 1.00 50.43 C ATOM 230 OD1 ASN A 13 7.909 -12.791 14.342 1.00 13.32 O ATOM 231 ND2 ASN A 13 8.640 -12.141 12.321 1.00 44.13 N ATOM 0 H ASN A 13 4.229 -12.707 13.656 1.00 1.05 H new ATOM 0 HA ASN A 13 6.239 -11.287 15.029 1.00 31.01 H new ATOM 0 HB2 ASN A 13 5.746 -12.429 12.405 1.00 10.25 H new ATOM 0 HB3 ASN A 13 6.465 -10.842 12.224 1.00 10.25 H new ATOM 0 HD21 ASN A 13 9.575 -12.511 12.491 1.00 44.13 H new ATOM 0 HD22 ASN A 13 8.424 -11.686 11.434 1.00 44.13 H new ATOM 238 N MET A 14 3.936 -9.478 13.701 1.00 54.51 N ATOM 239 CA MET A 14 3.442 -8.117 13.523 1.00 45.25 C ATOM 240 C MET A 14 3.658 -7.290 14.786 1.00 25.33 C ATOM 241 O MET A 14 4.247 -6.211 14.740 1.00 41.42 O ATOM 242 CB MET A 14 1.957 -8.134 13.158 1.00 52.41 C ATOM 243 CG MET A 14 1.432 -6.788 12.682 1.00 24.44 C ATOM 244 SD MET A 14 0.990 -6.794 10.934 1.00 5.34 S ATOM 245 CE MET A 14 2.508 -6.190 10.200 1.00 63.04 C ATOM 0 H MET A 14 3.229 -10.203 13.578 1.00 54.51 H new ATOM 0 HA MET A 14 4.003 -7.658 12.709 1.00 45.25 H new ATOM 0 HB2 MET A 14 1.792 -8.876 12.377 1.00 52.41 H new ATOM 0 HB3 MET A 14 1.381 -8.453 14.027 1.00 52.41 H new ATOM 0 HG2 MET A 14 0.558 -6.514 13.273 1.00 24.44 H new ATOM 0 HG3 MET A 14 2.189 -6.024 12.859 1.00 24.44 H new ATOM 0 HE1 MET A 14 2.393 -6.137 9.117 1.00 63.04 H new ATOM 0 HE2 MET A 14 2.731 -5.197 10.590 1.00 63.04 H new ATOM 0 HE3 MET A 14 3.326 -6.868 10.445 1.00 63.04 H new ATOM 255 N ALA A 15 3.178 -7.805 15.914 1.00 41.53 N ATOM 256 CA ALA A 15 3.321 -7.114 17.190 1.00 75.54 C ATOM 257 C ALA A 15 4.743 -7.239 17.726 1.00 73.44 C ATOM 258 O ALA A 15 5.061 -6.721 18.796 1.00 21.35 O ATOM 259 CB ALA A 15 2.324 -7.662 18.200 1.00 34.31 C ATOM 0 H ALA A 15 2.687 -8.697 15.970 1.00 41.53 H new ATOM 0 HA ALA A 15 3.114 -6.056 17.028 1.00 75.54 H new ATOM 0 HB1 ALA A 15 2.441 -7.138 19.148 1.00 34.31 H new ATOM 0 HB2 ALA A 15 1.310 -7.515 17.827 1.00 34.31 H new ATOM 0 HB3 ALA A 15 2.505 -8.726 18.349 1.00 34.31 H new ATOM 265 N HIS A 16 5.595 -7.931 16.975 1.00 54.52 N ATOM 266 CA HIS A 16 6.984 -8.123 17.375 1.00 32.52 C ATOM 267 C HIS A 16 7.913 -7.228 16.561 1.00 22.22 C ATOM 268 O HIS A 16 9.059 -6.994 16.946 1.00 21.12 O ATOM 269 CB HIS A 16 7.388 -9.588 17.203 1.00 35.10 C ATOM 270 CG HIS A 16 7.679 -10.285 18.496 1.00 34.23 C ATOM 271 ND1 HIS A 16 7.124 -11.501 18.838 1.00 51.45 N ATOM 272 CD2 HIS A 16 8.473 -9.931 19.533 1.00 21.45 C ATOM 273 CE1 HIS A 16 7.563 -11.863 20.029 1.00 23.54 C ATOM 274 NE2 HIS A 16 8.384 -10.929 20.473 1.00 11.43 N ATOM 0 H HIS A 16 5.347 -8.367 16.087 1.00 54.52 H new ATOM 0 HA HIS A 16 7.075 -7.850 18.426 1.00 32.52 H new ATOM 0 HB2 HIS A 16 6.588 -10.118 16.686 1.00 35.10 H new ATOM 0 HB3 HIS A 16 8.270 -9.641 16.565 1.00 35.10 H new ATOM 0 HD2 HIS A 16 9.066 -9.032 19.608 1.00 21.45 H new ATOM 0 HE1 HIS A 16 7.296 -12.770 20.552 1.00 23.54 H new ATOM 0 HE2 HIS A 16 8.873 -10.946 21.368 1.00 11.43 H new