USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 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+ 169:sc= -1.95! (180deg=-2.14!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -99:sc= 1.26 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 155:sc= -0.0401 (180deg=-0.39) USER MOD Single : A 13 ASN : amide:sc= -0.0808 X(o=-0.081,f=-0.53) 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=-0.0027) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 -0.229 -7.192 1.248 1.00 23.52 N ATOM 55 CA LYS A 4 -0.264 -7.760 2.591 1.00 74.02 C ATOM 56 C LYS A 4 -0.756 -9.204 2.558 1.00 11.44 C ATOM 57 O LYS A 4 -1.354 -9.688 3.520 1.00 72.20 O ATOM 58 CB LYS A 4 -1.169 -6.922 3.497 1.00 31.11 C ATOM 59 CG LYS A 4 -2.327 -6.268 2.763 1.00 1.34 C ATOM 60 CD LYS A 4 -3.398 -7.281 2.396 1.00 51.21 C ATOM 61 CE LYS A 4 -3.686 -7.270 0.902 1.00 31.34 C ATOM 62 NZ LYS A 4 -3.071 -8.437 0.211 1.00 42.33 N ATOM 0 HA LYS A 4 0.750 -7.749 2.990 1.00 74.02 H new ATOM 0 HB2 LYS A 4 -1.565 -7.558 4.289 1.00 31.11 H new ATOM 0 HB3 LYS A 4 -0.571 -6.148 3.978 1.00 31.11 H new ATOM 0 HG2 LYS A 4 -2.762 -5.488 3.389 1.00 1.34 H new ATOM 0 HG3 LYS A 4 -1.959 -5.783 1.859 1.00 1.34 H new ATOM 0 HD2 LYS A 4 -3.077 -8.278 2.699 1.00 51.21 H new ATOM 0 HD3 LYS A 4 -4.313 -7.060 2.946 1.00 51.21 H new ATOM 0 HE2 LYS A 4 -4.764 -7.278 0.740 1.00 31.34 H new ATOM 0 HE3 LYS A 4 -3.305 -6.347 0.465 1.00 31.34 H new ATOM 0 HZ1 LYS A 4 -3.439 -8.499 -0.760 1.00 42.33 H new ATOM 0 HZ2 LYS A 4 -2.038 -8.319 0.183 1.00 42.33 H new ATOM 0 HZ3 LYS A 4 -3.306 -9.309 0.726 1.00 42.33 H new ATOM 76 N LEU A 5 -0.499 -9.886 1.448 1.00 35.31 N ATOM 77 CA LEU A 5 -0.915 -11.276 1.291 1.00 2.12 C ATOM 78 C LEU A 5 -0.665 -12.067 2.571 1.00 1.23 C ATOM 79 O LEU A 5 -1.439 -12.956 2.925 1.00 32.21 O ATOM 80 CB LEU A 5 -0.168 -11.923 0.124 1.00 25.40 C ATOM 81 CG LEU A 5 -0.134 -11.123 -1.178 1.00 73.04 C ATOM 82 CD1 LEU A 5 0.532 -11.928 -2.283 1.00 24.21 C ATOM 83 CD2 LEU A 5 -1.541 -10.714 -1.589 1.00 74.11 C ATOM 0 H LEU A 5 -0.005 -9.500 0.643 1.00 35.31 H new ATOM 0 HA LEU A 5 -1.985 -11.288 1.081 1.00 2.12 H new ATOM 0 HB2 LEU A 5 0.859 -12.113 0.437 1.00 25.40 H new ATOM 0 HB3 LEU A 5 -0.624 -12.892 -0.080 1.00 25.40 H new ATOM 0 HG LEU A 5 0.452 -10.220 -1.011 1.00 73.04 H new ATOM 0 HD11 LEU A 5 0.547 -11.342 -3.202 1.00 24.21 H new ATOM 0 HD12 LEU A 5 1.554 -12.171 -1.991 1.00 24.21 H new ATOM 0 HD13 LEU A 5 -0.026 -12.849 -2.449 1.00 24.21 H new ATOM 0 HD21 LEU A 5 -1.498 -10.145 -2.518 1.00 74.11 H new ATOM 0 HD22 LEU A 5 -2.150 -11.606 -1.737 1.00 74.11 H new ATOM 0 HD23 LEU A 5 -1.984 -10.098 -0.807 1.00 74.11 H new ATOM 95 N PHE A 6 0.420 -11.735 3.263 1.00 23.41 N ATOM 96 CA PHE A 6 0.772 -12.414 4.505 1.00 12.21 C ATOM 97 C PHE A 6 0.892 -11.417 5.654 1.00 2.11 C ATOM 98 O PHE A 6 1.014 -11.804 6.816 1.00 70.22 O ATOM 99 CB PHE A 6 2.087 -13.179 4.339 1.00 55.31 C ATOM 100 CG PHE A 6 2.145 -14.450 5.136 1.00 61.41 C ATOM 101 CD1 PHE A 6 2.924 -14.532 6.279 1.00 12.10 C ATOM 102 CD2 PHE A 6 1.422 -15.565 4.742 1.00 52.53 C ATOM 103 CE1 PHE A 6 2.980 -15.701 7.015 1.00 13.51 C ATOM 104 CE2 PHE A 6 1.473 -16.736 5.474 1.00 44.42 C ATOM 105 CZ PHE A 6 2.254 -16.804 6.611 1.00 22.12 C ATOM 0 H PHE A 6 1.071 -11.000 2.985 1.00 23.41 H new ATOM 0 HA PHE A 6 -0.023 -13.121 4.741 1.00 12.21 H new ATOM 0 HB2 PHE A 6 2.231 -13.414 3.284 1.00 55.31 H new ATOM 0 HB3 PHE A 6 2.914 -12.534 4.638 1.00 55.31 H new ATOM 0 HD1 PHE A 6 3.494 -13.672 6.599 1.00 12.10 H new ATOM 0 HD2 PHE A 6 0.812 -15.518 3.852 1.00 52.53 H new ATOM 0 HE1 PHE A 6 3.591 -15.751 7.904 1.00 13.51 H new ATOM 0 HE2 PHE A 6 0.903 -17.597 5.157 1.00 44.42 H new ATOM 0 HZ PHE A 6 2.297 -17.719 7.184 1.00 22.12 H new ATOM 115 N ALA A 7 0.858 -10.131 5.320 1.00 74.01 N ATOM 116 CA ALA A 7 0.961 -9.078 6.323 1.00 63.15 C ATOM 117 C ALA A 7 -0.321 -8.972 7.142 1.00 65.13 C ATOM 118 O ALA A 7 -0.295 -8.572 8.306 1.00 44.12 O ATOM 119 CB ALA A 7 1.277 -7.746 5.658 1.00 22.24 C ATOM 0 H ALA A 7 0.760 -9.793 4.363 1.00 74.01 H new ATOM 0 HA ALA A 7 1.774 -9.335 7.002 1.00 63.15 H new ATOM 0 HB1 ALA A 7 1.351 -6.968 6.418 1.00 22.24 H new ATOM 0 HB2 ALA A 7 2.224 -7.822 5.123 1.00 22.24 H new ATOM 0 HB3 ALA A 7 0.483 -7.492 4.956 1.00 22.24 H new ATOM 125 N LYS A 8 -1.442 -9.332 6.527 1.00 62.44 N ATOM 126 CA LYS A 8 -2.735 -9.279 7.198 1.00 2.33 C ATOM 127 C LYS A 8 -3.015 -10.580 7.943 1.00 14.23 C ATOM 128 O LYS A 8 -3.668 -10.579 8.987 1.00 31.54 O ATOM 129 CB LYS A 8 -3.849 -9.009 6.184 1.00 3.11 C ATOM 130 CG LYS A 8 -3.891 -10.013 5.046 1.00 71.43 C ATOM 131 CD LYS A 8 -5.299 -10.535 4.815 1.00 73.33 C ATOM 132 CE LYS A 8 -6.241 -9.424 4.377 1.00 42.31 C ATOM 133 NZ LYS A 8 -6.720 -9.621 2.981 1.00 54.21 N ATOM 0 H LYS A 8 -1.481 -9.664 5.563 1.00 62.44 H new ATOM 0 HA LYS A 8 -2.707 -8.465 7.922 1.00 2.33 H new ATOM 0 HB2 LYS A 8 -4.809 -9.017 6.700 1.00 3.11 H new ATOM 0 HB3 LYS A 8 -3.718 -8.009 5.771 1.00 3.11 H new ATOM 0 HG2 LYS A 8 -3.521 -9.546 4.133 1.00 71.43 H new ATOM 0 HG3 LYS A 8 -3.225 -10.846 5.270 1.00 71.43 H new ATOM 0 HD2 LYS A 8 -5.278 -11.316 4.055 1.00 73.33 H new ATOM 0 HD3 LYS A 8 -5.674 -10.991 5.731 1.00 73.33 H new ATOM 0 HE2 LYS A 8 -7.096 -9.385 5.052 1.00 42.31 H new ATOM 0 HE3 LYS A 8 -5.731 -8.464 4.454 1.00 42.31 H new ATOM 0 HZ1 LYS A 8 -7.359 -8.843 2.720 1.00 54.21 H new ATOM 0 HZ2 LYS A 8 -5.906 -9.632 2.333 1.00 54.21 H new ATOM 0 HZ3 LYS A 8 -7.229 -10.525 2.913 1.00 54.21 H new ATOM 147 N ILE A 9 -2.517 -11.686 7.401 1.00 15.11 N ATOM 148 CA ILE A 9 -2.713 -12.993 8.017 1.00 41.35 C ATOM 149 C ILE A 9 -1.836 -13.154 9.254 1.00 73.32 C ATOM 150 O ILE A 9 -2.171 -13.903 10.172 1.00 23.25 O ATOM 151 CB ILE A 9 -2.402 -14.132 7.029 1.00 71.55 C ATOM 152 CG1 ILE A 9 -0.898 -14.410 6.994 1.00 61.44 C ATOM 153 CG2 ILE A 9 -2.914 -13.783 5.639 1.00 32.41 C ATOM 154 CD1 ILE A 9 -0.456 -15.467 7.981 1.00 24.41 C ATOM 0 H ILE A 9 -1.975 -11.704 6.537 1.00 15.11 H new ATOM 0 HA ILE A 9 -3.762 -13.052 8.308 1.00 41.35 H new ATOM 0 HB ILE A 9 -2.912 -15.034 7.367 1.00 71.55 H new ATOM 0 HG12 ILE A 9 -0.618 -14.724 5.988 1.00 61.44 H new ATOM 0 HG13 ILE A 9 -0.361 -13.484 7.200 1.00 61.44 H new ATOM 0 HG21 ILE A 9 -2.686 -14.598 4.952 1.00 32.41 H new ATOM 0 HG22 ILE A 9 -3.993 -13.630 5.676 1.00 32.41 H new ATOM 0 HG23 ILE A 9 -2.430 -12.870 5.292 1.00 32.41 H new ATOM 0 HD11 ILE A 9 0.621 -15.612 7.901 1.00 24.41 H new ATOM 0 HD12 ILE A 9 -0.705 -15.147 8.993 1.00 24.41 H new ATOM 0 HD13 ILE A 9 -0.966 -16.405 7.762 1.00 24.41 H new ATOM 166 N THR A 10 -0.712 -12.445 9.273 1.00 61.15 N ATOM 167 CA THR A 10 0.213 -12.509 10.397 1.00 42.31 C ATOM 168 C THR A 10 -0.197 -11.542 11.502 1.00 41.23 C ATOM 169 O THR A 10 -0.277 -10.333 11.285 1.00 52.52 O ATOM 170 CB THR A 10 1.654 -12.187 9.958 1.00 61.23 C ATOM 171 OG1 THR A 10 1.671 -10.992 9.170 1.00 51.41 O ATOM 172 CG2 THR A 10 2.245 -13.337 9.156 1.00 72.21 C ATOM 0 H THR A 10 -0.420 -11.819 8.522 1.00 61.15 H new ATOM 0 HA THR A 10 0.177 -13.529 10.778 1.00 42.31 H new ATOM 0 HB THR A 10 2.258 -12.040 10.853 1.00 61.23 H new ATOM 0 HG1 THR A 10 1.702 -11.228 8.219 1.00 51.41 H new ATOM 0 HG21 THR A 10 3.263 -13.087 8.857 1.00 72.21 H new ATOM 0 HG22 THR A 10 2.258 -14.239 9.768 1.00 72.21 H new ATOM 0 HG23 THR A 10 1.638 -13.511 8.267 1.00 72.21 H new ATOM 180 N LYS A 11 -0.455 -12.082 12.688 1.00 13.50 N ATOM 181 CA LYS A 11 -0.855 -11.267 13.829 1.00 15.21 C ATOM 182 C LYS A 11 0.127 -11.429 14.985 1.00 73.22 C ATOM 183 O LYS A 11 -0.184 -11.098 16.129 1.00 55.20 O ATOM 184 CB LYS A 11 -2.265 -11.650 14.286 1.00 40.40 C ATOM 185 CG LYS A 11 -2.468 -13.147 14.442 1.00 53.35 C ATOM 186 CD LYS A 11 -2.915 -13.787 13.138 1.00 64.21 C ATOM 187 CE LYS A 11 -3.709 -15.060 13.386 1.00 70.43 C ATOM 188 NZ LYS A 11 -5.056 -15.005 12.754 1.00 74.32 N ATOM 0 H LYS A 11 -0.394 -13.081 12.884 1.00 13.50 H new ATOM 0 HA LYS A 11 -0.852 -10.223 13.517 1.00 15.21 H new ATOM 0 HB2 LYS A 11 -2.474 -11.162 15.238 1.00 40.40 H new ATOM 0 HB3 LYS A 11 -2.988 -11.267 13.566 1.00 40.40 H new ATOM 0 HG2 LYS A 11 -1.538 -13.609 14.775 1.00 53.35 H new ATOM 0 HG3 LYS A 11 -3.213 -13.336 15.215 1.00 53.35 H new ATOM 0 HD2 LYS A 11 -3.525 -13.080 12.575 1.00 64.21 H new ATOM 0 HD3 LYS A 11 -2.043 -14.014 12.525 1.00 64.21 H new ATOM 0 HE2 LYS A 11 -3.158 -15.914 12.993 1.00 70.43 H new ATOM 0 HE3 LYS A 11 -3.817 -15.217 14.459 1.00 70.43 H new ATOM 0 HZ1 LYS A 11 -5.566 -15.891 12.946 1.00 74.32 H new ATOM 0 HZ2 LYS A 11 -5.592 -14.205 13.147 1.00 74.32 H new ATOM 0 HZ3 LYS A 11 -4.953 -14.881 11.727 1.00 74.32 H new ATOM 202 N LYS A 12 1.314 -11.940 14.678 1.00 4.15 N ATOM 203 CA LYS A 12 2.344 -12.144 15.690 1.00 1.14 C ATOM 204 C LYS A 12 3.597 -11.338 15.362 1.00 61.52 C ATOM 205 O LYS A 12 3.841 -10.286 15.950 1.00 43.23 O ATOM 206 CB LYS A 12 2.694 -13.630 15.799 1.00 0.22 C ATOM 207 CG LYS A 12 2.386 -14.421 14.540 1.00 41.13 C ATOM 208 CD LYS A 12 3.238 -15.676 14.447 1.00 12.13 C ATOM 209 CE LYS A 12 2.430 -16.923 14.774 1.00 3.20 C ATOM 210 NZ LYS A 12 1.361 -17.171 13.767 1.00 2.35 N ATOM 0 H LYS A 12 1.587 -12.221 13.736 1.00 4.15 H new ATOM 0 HA LYS A 12 1.952 -11.798 16.646 1.00 1.14 H new ATOM 0 HB2 LYS A 12 3.755 -13.729 16.030 1.00 0.22 H new ATOM 0 HB3 LYS A 12 2.144 -14.064 16.634 1.00 0.22 H new ATOM 0 HG2 LYS A 12 1.331 -14.695 14.530 1.00 41.13 H new ATOM 0 HG3 LYS A 12 2.561 -13.796 13.665 1.00 41.13 H new ATOM 0 HD2 LYS A 12 3.652 -15.762 13.442 1.00 12.13 H new ATOM 0 HD3 LYS A 12 4.081 -15.597 15.134 1.00 12.13 H new ATOM 0 HE2 LYS A 12 3.095 -17.786 14.818 1.00 3.20 H new ATOM 0 HE3 LYS A 12 1.981 -16.816 15.762 1.00 3.20 H new ATOM 0 HZ1 LYS A 12 1.123 -18.183 13.756 1.00 2.35 H new ATOM 0 HZ2 LYS A 12 0.515 -16.619 14.015 1.00 2.35 H new ATOM 0 HZ3 LYS A 12 1.698 -16.884 12.826 1.00 2.35 H new ATOM 224 N ASN A 13 4.387 -11.840 14.418 1.00 70.20 N ATOM 225 CA ASN A 13 5.614 -11.166 14.011 1.00 65.23 C ATOM 226 C ASN A 13 5.346 -9.702 13.678 1.00 41.33 C ATOM 227 O ASN A 13 6.223 -8.851 13.824 1.00 11.34 O ATOM 228 CB ASN A 13 6.231 -11.871 12.801 1.00 72.32 C ATOM 229 CG ASN A 13 7.597 -12.455 13.106 1.00 50.23 C ATOM 230 OD1 ASN A 13 8.395 -11.852 13.824 1.00 64.44 O ATOM 231 ND2 ASN A 13 7.872 -13.634 12.559 1.00 10.45 N ATOM 0 H ASN A 13 4.199 -12.711 13.921 1.00 70.20 H new ATOM 0 HA ASN A 13 6.315 -11.208 14.844 1.00 65.23 H new ATOM 0 HB2 ASN A 13 5.565 -12.667 12.469 1.00 72.32 H new ATOM 0 HB3 ASN A 13 6.317 -11.163 11.977 1.00 72.32 H new ATOM 0 HD21 ASN A 13 8.776 -14.076 12.728 1.00 10.45 H new ATOM 0 HD22 ASN A 13 7.180 -14.097 11.970 1.00 10.45 H new ATOM 238 N MET A 14 4.128 -9.416 13.229 1.00 21.12 N ATOM 239 CA MET A 14 3.744 -8.054 12.877 1.00 34.21 C ATOM 240 C MET A 14 3.871 -7.125 14.080 1.00 31.12 C ATOM 241 O MET A 14 4.527 -6.087 14.007 1.00 11.54 O ATOM 242 CB MET A 14 2.309 -8.027 12.347 1.00 72.41 C ATOM 243 CG MET A 14 1.924 -6.706 11.703 1.00 54.44 C ATOM 244 SD MET A 14 1.698 -6.842 9.919 1.00 71.11 S ATOM 245 CE MET A 14 2.594 -5.398 9.353 1.00 61.33 C ATOM 0 H MET A 14 3.391 -10.109 13.100 1.00 21.12 H new ATOM 0 HA MET A 14 4.419 -7.703 12.096 1.00 34.21 H new ATOM 0 HB2 MET A 14 2.185 -8.827 11.617 1.00 72.41 H new ATOM 0 HB3 MET A 14 1.623 -8.235 13.168 1.00 72.41 H new ATOM 0 HG2 MET A 14 1.002 -6.341 12.155 1.00 54.44 H new ATOM 0 HG3 MET A 14 2.696 -5.966 11.912 1.00 54.44 H new ATOM 0 HE1 MET A 14 2.546 -5.343 8.265 1.00 61.33 H new ATOM 0 HE2 MET A 14 2.147 -4.501 9.782 1.00 61.33 H new ATOM 0 HE3 MET A 14 3.635 -5.470 9.667 1.00 61.33 H new ATOM 255 N ALA A 15 3.239 -7.506 15.186 1.00 41.13 N ATOM 256 CA ALA A 15 3.284 -6.708 16.404 1.00 14.55 C ATOM 257 C ALA A 15 4.629 -6.852 17.107 1.00 64.23 C ATOM 258 O ALA A 15 4.861 -6.252 18.157 1.00 33.30 O ATOM 259 CB ALA A 15 2.152 -7.108 17.340 1.00 63.54 C ATOM 0 H ALA A 15 2.690 -8.362 15.263 1.00 41.13 H new ATOM 0 HA ALA A 15 3.159 -5.661 16.127 1.00 14.55 H new ATOM 0 HB1 ALA A 15 2.198 -6.504 18.246 1.00 63.54 H new ATOM 0 HB2 ALA A 15 1.195 -6.946 16.844 1.00 63.54 H new ATOM 0 HB3 ALA A 15 2.251 -8.162 17.601 1.00 63.54 H new ATOM 265 N HIS A 16 5.515 -7.652 16.521 1.00 75.42 N ATOM 266 CA HIS A 16 6.838 -7.876 17.091 1.00 3.21 C ATOM 267 C HIS A 16 7.902 -7.105 16.315 1.00 74.15 C ATOM 268 O HIS A 16 9.011 -6.893 16.806 1.00 55.31 O ATOM 269 CB HIS A 16 7.171 -9.368 17.091 1.00 25.02 C ATOM 270 CG HIS A 16 7.279 -9.958 18.464 1.00 51.33 C ATOM 271 ND1 HIS A 16 6.234 -10.606 19.088 1.00 3.23 N ATOM 272 CD2 HIS A 16 8.317 -9.996 19.332 1.00 35.01 C ATOM 273 CE1 HIS A 16 6.624 -11.016 20.282 1.00 1.31 C ATOM 274 NE2 HIS A 16 7.884 -10.659 20.454 1.00 0.44 N ATOM 0 H HIS A 16 5.340 -8.156 15.652 1.00 75.42 H new ATOM 0 HA HIS A 16 6.829 -7.514 18.119 1.00 3.21 H new ATOM 0 HB2 HIS A 16 6.402 -9.903 16.534 1.00 25.02 H new ATOM 0 HB3 HIS A 16 8.112 -9.522 16.563 1.00 25.02 H new ATOM 0 HD2 HIS A 16 9.302 -9.582 19.172 1.00 35.01 H new ATOM 0 HE1 HIS A 16 6.016 -11.552 20.996 1.00 1.31 H new ATOM 0 HE2 HIS A 16 8.445 -10.846 21.285 1.00 0.44 H new