USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 130 hydrogens (2 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 ILE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.13! K(o=-2.1!,f=-1.2) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -106:sc=-0.00565 (180deg=-0.184) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.440 2.371 -9.228 1.00 0.00 N ATOM 2 CA ILE A 1 1.941 1.251 -8.382 1.00 0.00 C ATOM 3 C ILE A 1 3.440 1.434 -8.122 1.00 0.00 C ATOM 4 O ILE A 1 4.230 1.523 -9.040 1.00 0.00 O ATOM 5 CB ILE A 1 1.677 -0.078 -9.101 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.507 -1.191 -8.064 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.841 -0.421 -10.030 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.043 -1.630 -8.027 1.00 0.00 C ATOM 0 H1 ILE A 1 0.423 2.245 -9.403 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.598 3.274 -8.737 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.950 2.376 -10.135 1.00 0.00 H new ATOM 0 HA ILE A 1 1.421 1.246 -7.424 1.00 0.00 H new ATOM 0 HB ILE A 1 0.768 0.016 -9.696 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.146 -2.038 -8.315 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.817 -0.838 -7.081 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.639 -1.367 -10.533 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.958 0.368 -10.773 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.758 -0.509 -9.447 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.081 -2.423 -7.289 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.585 -0.781 -7.756 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.251 -2.000 -9.009 1.00 0.00 H new ATOM 22 N ASN A 2 3.840 1.492 -6.881 1.00 0.00 N ATOM 23 CA ASN A 2 5.288 1.667 -6.577 1.00 0.00 C ATOM 24 C ASN A 2 5.520 1.504 -5.069 1.00 0.00 C ATOM 25 O ASN A 2 6.390 0.775 -4.641 1.00 0.00 O ATOM 26 CB ASN A 2 5.740 3.061 -7.070 1.00 0.00 C ATOM 27 CG ASN A 2 6.125 3.980 -5.900 1.00 0.00 C ATOM 28 OD1 ASN A 2 7.291 4.139 -5.597 1.00 0.00 O ATOM 29 ND2 ASN A 2 5.188 4.594 -5.231 1.00 0.00 N ATOM 0 H ASN A 2 3.229 1.426 -6.067 1.00 0.00 H new ATOM 0 HA ASN A 2 5.879 0.909 -7.091 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.591 2.951 -7.742 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.937 3.522 -7.646 1.00 0.00 H new ATOM 0 HD21 ASN A 2 5.434 5.207 -4.454 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.209 4.461 -5.485 1.00 0.00 H new ATOM 36 N TRP A 3 4.751 2.184 -4.261 1.00 0.00 N ATOM 37 CA TRP A 3 4.937 2.069 -2.787 1.00 0.00 C ATOM 38 C TRP A 3 3.836 2.846 -2.068 1.00 0.00 C ATOM 39 O TRP A 3 4.036 3.376 -0.993 1.00 0.00 O ATOM 40 CB TRP A 3 6.305 2.642 -2.410 1.00 0.00 C ATOM 41 CG TRP A 3 6.936 1.804 -1.343 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.672 2.291 -0.318 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.912 0.352 -1.172 1.00 0.00 C ATOM 44 NE1 TRP A 3 8.097 1.237 0.469 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.654 0.029 -0.013 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.325 -0.707 -1.894 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.812 -1.282 0.417 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.482 -2.035 -1.461 1.00 0.00 C ATOM 49 CH2 TRP A 3 7.225 -2.321 -0.307 1.00 0.00 C ATOM 0 H TRP A 3 4.004 2.812 -4.558 1.00 0.00 H new ATOM 0 HA TRP A 3 4.884 1.022 -2.490 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.950 2.673 -3.288 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.194 3.668 -2.060 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.892 3.334 -0.143 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.670 1.343 1.306 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.752 -0.497 -2.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.386 -1.496 1.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.028 -2.839 -2.020 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.343 -3.343 0.021 1.00 0.00 H new ATOM 60 N LYS A 4 2.671 2.913 -2.651 1.00 0.00 N ATOM 61 CA LYS A 4 1.554 3.650 -1.998 1.00 0.00 C ATOM 62 C LYS A 4 0.290 2.782 -2.010 1.00 0.00 C ATOM 63 O LYS A 4 -0.519 2.836 -1.102 1.00 0.00 O ATOM 64 CB LYS A 4 1.290 4.948 -2.762 1.00 0.00 C ATOM 65 CG LYS A 4 0.458 5.896 -1.896 1.00 0.00 C ATOM 66 CD LYS A 4 1.377 6.628 -0.915 1.00 0.00 C ATOM 67 CE LYS A 4 0.845 6.456 0.508 1.00 0.00 C ATOM 68 NZ LYS A 4 0.654 7.797 1.129 1.00 0.00 N ATOM 0 H LYS A 4 2.445 2.489 -3.551 1.00 0.00 H new ATOM 0 HA LYS A 4 1.823 3.881 -0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.234 5.421 -3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.764 4.733 -3.692 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.067 6.615 -2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.302 5.336 -1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.390 6.233 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.429 7.687 -1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.100 5.912 0.492 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.543 5.865 1.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.292 7.683 2.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.564 8.300 1.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.028 8.346 0.567 1.00 0.00 H new ATOM 82 N GLY A 5 0.125 1.963 -3.015 1.00 0.00 N ATOM 83 CA GLY A 5 -1.069 1.073 -3.071 1.00 0.00 C ATOM 84 C GLY A 5 -0.621 -0.335 -2.694 1.00 0.00 C ATOM 85 O GLY A 5 -1.315 -1.310 -2.901 1.00 0.00 O ATOM 0 H GLY A 5 0.768 1.873 -3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.840 1.425 -2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.504 1.080 -4.070 1.00 0.00 H new ATOM 89 N ILE A 6 0.555 -0.430 -2.140 1.00 0.00 N ATOM 90 CA ILE A 6 1.109 -1.740 -1.730 1.00 0.00 C ATOM 91 C ILE A 6 1.774 -1.547 -0.366 1.00 0.00 C ATOM 92 O ILE A 6 1.635 -2.355 0.532 1.00 0.00 O ATOM 93 CB ILE A 6 2.133 -2.187 -2.785 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.421 -3.014 -3.859 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.239 -3.035 -2.148 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.600 -2.087 -4.757 1.00 0.00 C ATOM 0 H ILE A 6 1.165 0.366 -1.952 1.00 0.00 H new ATOM 0 HA ILE A 6 0.337 -2.505 -1.654 1.00 0.00 H new ATOM 0 HB ILE A 6 2.586 -1.300 -3.228 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.151 -3.562 -4.455 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.771 -3.754 -3.392 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.951 -3.339 -2.915 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.754 -2.449 -1.386 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.800 -3.921 -1.689 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.093 -2.676 -5.521 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.140 -1.559 -4.155 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.261 -1.364 -5.235 1.00 0.00 H new ATOM 108 N ALA A 7 2.472 -0.455 -0.203 1.00 0.00 N ATOM 109 CA ALA A 7 3.124 -0.163 1.099 1.00 0.00 C ATOM 110 C ALA A 7 2.207 0.770 1.899 1.00 0.00 C ATOM 111 O ALA A 7 2.486 1.121 3.028 1.00 0.00 O ATOM 112 CB ALA A 7 4.464 0.526 0.841 1.00 0.00 C ATOM 0 H ALA A 7 2.617 0.251 -0.925 1.00 0.00 H new ATOM 0 HA ALA A 7 3.295 -1.083 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.950 0.744 1.792 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.102 -0.130 0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.296 1.456 0.297 1.00 0.00 H new ATOM 118 N ALA A 8 1.108 1.167 1.309 1.00 0.00 N ATOM 119 CA ALA A 8 0.149 2.071 2.003 1.00 0.00 C ATOM 120 C ALA A 8 -1.268 1.504 1.874 1.00 0.00 C ATOM 121 O ALA A 8 -2.141 1.808 2.662 1.00 0.00 O ATOM 122 CB ALA A 8 0.202 3.460 1.366 1.00 0.00 C ATOM 0 H ALA A 8 0.834 0.898 0.364 1.00 0.00 H new ATOM 0 HA ALA A 8 0.418 2.146 3.057 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.500 4.121 1.875 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.211 3.864 1.456 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.067 3.387 0.312 1.00 0.00 H new ATOM 128 N MET A 9 -1.506 0.670 0.893 1.00 0.00 N ATOM 129 CA MET A 9 -2.859 0.075 0.738 1.00 0.00 C ATOM 130 C MET A 9 -2.938 -1.137 1.660 1.00 0.00 C ATOM 131 O MET A 9 -3.309 -1.028 2.811 1.00 0.00 O ATOM 132 CB MET A 9 -3.065 -0.362 -0.715 1.00 0.00 C ATOM 133 CG MET A 9 -4.321 -1.230 -0.817 1.00 0.00 C ATOM 134 SD MET A 9 -4.727 -1.494 -2.562 1.00 0.00 S ATOM 135 CE MET A 9 -5.584 0.076 -2.835 1.00 0.00 C ATOM 0 H MET A 9 -0.820 0.379 0.196 1.00 0.00 H new ATOM 0 HA MET A 9 -3.631 0.800 0.994 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.162 0.513 -1.358 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.196 -0.920 -1.064 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.157 -2.187 -0.321 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.154 -0.746 -0.307 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.658 -0.102 -2.897 1.00 0.00 H new ATOM 0 HE2 MET A 9 -5.375 0.753 -2.007 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.236 0.523 -3.766 1.00 0.00 H new ATOM 145 N ALA A 10 -2.562 -2.287 1.182 1.00 0.00 N ATOM 146 CA ALA A 10 -2.587 -3.485 2.056 1.00 0.00 C ATOM 147 C ALA A 10 -1.854 -3.140 3.352 1.00 0.00 C ATOM 148 O ALA A 10 -2.079 -3.740 4.386 1.00 0.00 O ATOM 149 CB ALA A 10 -1.887 -4.651 1.356 1.00 0.00 C ATOM 0 H ALA A 10 -2.240 -2.448 0.228 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.615 -3.777 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.908 -5.529 2.002 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.401 -4.876 0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.852 -4.380 1.145 1.00 0.00 H new ATOM 155 N LYS A 11 -0.983 -2.163 3.307 1.00 0.00 N ATOM 156 CA LYS A 11 -0.248 -1.767 4.539 1.00 0.00 C ATOM 157 C LYS A 11 -1.159 -0.884 5.391 1.00 0.00 C ATOM 158 O LYS A 11 -1.219 -1.016 6.597 1.00 0.00 O ATOM 159 CB LYS A 11 1.007 -0.982 4.159 1.00 0.00 C ATOM 160 CG LYS A 11 2.145 -1.360 5.108 1.00 0.00 C ATOM 161 CD LYS A 11 2.979 -2.482 4.489 1.00 0.00 C ATOM 162 CE LYS A 11 2.176 -3.785 4.507 1.00 0.00 C ATOM 163 NZ LYS A 11 3.111 -4.945 4.592 1.00 0.00 N ATOM 0 H LYS A 11 -0.752 -1.626 2.471 1.00 0.00 H new ATOM 0 HA LYS A 11 0.042 -2.657 5.098 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.289 -1.201 3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.811 0.089 4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.774 -0.491 5.302 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.740 -1.681 6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.252 -2.225 3.466 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.908 -2.608 5.044 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.493 -3.792 5.356 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.566 -3.861 3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.566 -5.830 4.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.745 -4.941 3.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.675 -4.874 5.463 1.00 0.00 H new ATOM 177 N LYS A 12 -1.877 0.011 4.768 1.00 0.00 N ATOM 178 CA LYS A 12 -2.792 0.900 5.540 1.00 0.00 C ATOM 179 C LYS A 12 -4.243 0.517 5.232 1.00 0.00 C ATOM 180 O LYS A 12 -4.997 0.145 6.109 1.00 0.00 O ATOM 181 CB LYS A 12 -2.548 2.359 5.148 1.00 0.00 C ATOM 182 CG LYS A 12 -2.447 3.218 6.410 1.00 0.00 C ATOM 183 CD LYS A 12 -3.592 4.233 6.434 1.00 0.00 C ATOM 184 CE LYS A 12 -3.189 5.474 5.635 1.00 0.00 C ATOM 185 NZ LYS A 12 -4.412 6.244 5.266 1.00 0.00 N ATOM 0 H LYS A 12 -1.870 0.165 3.760 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.602 0.783 6.607 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.631 2.441 4.565 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.360 2.717 4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.490 2.586 7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.488 3.736 6.434 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.493 3.791 6.010 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.826 4.509 7.462 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.517 6.098 6.225 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.645 5.181 4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.140 7.088 4.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.037 5.647 4.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.913 6.535 6.130 1.00 0.00 H new ATOM 199 N LEU A 13 -4.640 0.597 3.989 1.00 0.00 N ATOM 200 CA LEU A 13 -6.040 0.230 3.627 1.00 0.00 C ATOM 201 C LEU A 13 -6.274 -1.249 3.942 1.00 0.00 C ATOM 202 O LEU A 13 -6.943 -1.590 4.896 1.00 0.00 O ATOM 203 CB LEU A 13 -6.267 0.467 2.132 1.00 0.00 C ATOM 204 CG LEU A 13 -7.028 1.777 1.931 1.00 0.00 C ATOM 205 CD1 LEU A 13 -6.136 2.953 2.327 1.00 0.00 C ATOM 206 CD2 LEU A 13 -7.426 1.912 0.460 1.00 0.00 C ATOM 0 H LEU A 13 -4.056 0.900 3.210 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.733 0.845 4.201 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.311 0.506 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.830 -0.362 1.703 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.923 1.776 2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.680 3.887 2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.851 2.857 3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.240 2.956 1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.969 2.846 0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.530 1.913 -0.161 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.063 1.074 0.177 1.00 0.00 H new ATOM 218 N LEU A 14 -5.728 -2.132 3.147 1.00 0.00 N ATOM 219 CA LEU A 14 -5.922 -3.585 3.408 1.00 0.00 C ATOM 220 C LEU A 14 -4.824 -4.083 4.350 1.00 0.00 C ATOM 221 O LEU A 14 -4.413 -5.223 4.280 1.00 0.00 O ATOM 222 CB LEU A 14 -5.848 -4.358 2.087 1.00 0.00 C ATOM 223 CG LEU A 14 -7.257 -4.542 1.523 1.00 0.00 C ATOM 224 CD1 LEU A 14 -8.044 -5.494 2.422 1.00 0.00 C ATOM 225 CD2 LEU A 14 -7.965 -3.189 1.473 1.00 0.00 C ATOM 0 H LEU A 14 -5.158 -1.909 2.331 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.898 -3.744 3.867 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.227 -3.819 1.372 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.380 -5.329 2.248 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.195 -4.958 0.517 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.049 -5.626 2.021 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.539 -6.459 2.460 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.106 -5.077 3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.970 -3.319 1.071 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.027 -2.774 2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.404 -2.508 0.833 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.331 -3.266 5.242 1.00 0.00 N TER 240 NH2 A 15