USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 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 GLY N :NH3+ -119:sc= 0.12 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.019 3.341 -0.822 1.00 0.00 N ATOM 2 CA GLY A 1 1.560 3.460 0.572 1.00 0.00 C ATOM 3 C GLY A 1 1.934 2.224 1.376 1.00 0.00 C ATOM 4 O GLY A 1 2.553 1.298 0.852 1.00 0.00 O ATOM 0 H1 GLY A 1 2.691 4.106 -1.033 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.487 2.422 -0.956 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.203 3.410 -1.463 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.003 4.344 1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.479 3.598 0.592 1.00 0.00 H new ATOM 10 N LEU A 2 1.556 2.207 2.659 1.00 0.00 N ATOM 11 CA LEU A 2 1.848 1.090 3.547 1.00 0.00 C ATOM 12 C LEU A 2 0.837 0.989 4.690 1.00 0.00 C ATOM 13 O LEU A 2 0.604 -0.104 5.209 1.00 0.00 O ATOM 14 CB LEU A 2 3.263 1.292 4.107 1.00 0.00 C ATOM 15 CG LEU A 2 3.681 0.211 5.108 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.687 -1.175 4.461 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.094 0.511 5.611 1.00 0.00 C ATOM 0 H LEU A 2 1.041 2.967 3.104 1.00 0.00 H new ATOM 0 HA LEU A 2 1.781 0.159 2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.974 1.306 3.281 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.318 2.267 4.592 1.00 0.00 H new ATOM 0 HG LEU A 2 2.963 0.216 5.928 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.988 -1.919 5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.687 -1.410 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.390 -1.185 3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.397 -0.256 6.324 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.786 0.517 4.769 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.107 1.486 6.099 1.00 0.00 H new ATOM 29 N PHE A 3 0.232 2.113 5.089 1.00 0.00 N ATOM 30 CA PHE A 3 -0.722 2.121 6.187 1.00 0.00 C ATOM 31 C PHE A 3 -1.925 1.196 6.061 1.00 0.00 C ATOM 32 O PHE A 3 -2.453 0.728 7.067 1.00 0.00 O ATOM 33 CB PHE A 3 -1.115 3.540 6.585 1.00 0.00 C ATOM 34 CG PHE A 3 -0.115 4.197 7.502 1.00 0.00 C ATOM 35 CD1 PHE A 3 -0.203 3.970 8.882 1.00 0.00 C ATOM 36 CD2 PHE A 3 0.892 5.023 6.987 1.00 0.00 C ATOM 37 CE1 PHE A 3 0.718 4.569 9.752 1.00 0.00 C ATOM 38 CE2 PHE A 3 1.814 5.623 7.857 1.00 0.00 C ATOM 39 CZ PHE A 3 1.727 5.396 9.238 1.00 0.00 C ATOM 0 H PHE A 3 0.391 3.026 4.663 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.164 1.669 7.008 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.226 4.145 5.685 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.088 3.517 7.076 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.981 3.333 9.275 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.958 5.197 5.923 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.651 4.394 10.816 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.592 6.260 7.463 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.438 5.859 9.907 1.00 0.00 H new ATOM 49 N ASP A 4 -2.360 0.929 4.829 1.00 0.00 N ATOM 50 CA ASP A 4 -3.479 0.033 4.624 1.00 0.00 C ATOM 51 C ASP A 4 -3.144 -1.404 5.023 1.00 0.00 C ATOM 52 O ASP A 4 -4.028 -2.163 5.420 1.00 0.00 O ATOM 53 CB ASP A 4 -3.988 0.116 3.181 1.00 0.00 C ATOM 54 CG ASP A 4 -4.633 1.462 2.855 1.00 0.00 C ATOM 55 OD1 ASP A 4 -5.025 1.635 1.677 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.734 2.313 3.768 1.00 0.00 O ATOM 0 H ASP A 4 -1.957 1.317 3.976 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.284 0.359 5.282 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.157 -0.058 2.497 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.713 -0.680 3.010 1.00 0.00 H new ATOM 61 N ILE A 5 -1.865 -1.772 4.913 1.00 0.00 N ATOM 62 CA ILE A 5 -1.381 -3.086 5.303 1.00 0.00 C ATOM 63 C ILE A 5 -1.188 -3.138 6.818 1.00 0.00 C ATOM 64 O ILE A 5 -1.499 -4.149 7.447 1.00 0.00 O ATOM 65 CB ILE A 5 -0.067 -3.382 4.567 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.337 -3.454 3.057 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.556 -4.688 5.070 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.947 -3.645 2.251 1.00 0.00 C ATOM 0 H ILE A 5 -1.137 -1.158 4.548 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.111 -3.847 5.029 1.00 0.00 H new ATOM 0 HB ILE A 5 0.643 -2.579 4.766 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.020 -4.278 2.850 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.834 -2.539 2.734 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.486 -4.877 4.534 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.762 -4.605 6.137 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.137 -5.512 4.897 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.706 -3.690 1.189 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.620 -2.808 2.435 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.432 -4.573 2.553 1.00 0.00 H new ATOM 80 N VAL A 6 -0.678 -2.054 7.412 1.00 0.00 N ATOM 81 CA VAL A 6 -0.440 -2.008 8.850 1.00 0.00 C ATOM 82 C VAL A 6 -1.773 -2.056 9.596 1.00 0.00 C ATOM 83 O VAL A 6 -1.888 -2.741 10.611 1.00 0.00 O ATOM 84 CB VAL A 6 0.330 -0.733 9.207 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.520 -0.620 10.720 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.705 -0.740 8.541 1.00 0.00 C ATOM 0 H VAL A 6 -0.424 -1.200 6.916 1.00 0.00 H new ATOM 0 HA VAL A 6 0.157 -2.870 9.147 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.251 0.117 8.850 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.069 0.293 10.951 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.454 -0.590 11.208 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.081 -1.482 11.082 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.241 0.172 8.803 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.271 -1.605 8.885 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.585 -0.792 7.459 1.00 0.00 H new ATOM 96 N LYS A 7 -2.784 -1.336 9.104 1.00 0.00 N ATOM 97 CA LYS A 7 -4.099 -1.330 9.729 1.00 0.00 C ATOM 98 C LYS A 7 -4.783 -2.690 9.613 1.00 0.00 C ATOM 99 O LYS A 7 -5.609 -3.033 10.454 1.00 0.00 O ATOM 100 CB LYS A 7 -4.955 -0.220 9.116 1.00 0.00 C ATOM 101 CG LYS A 7 -4.417 1.147 9.549 1.00 0.00 C ATOM 102 CD LYS A 7 -5.110 2.287 8.800 1.00 0.00 C ATOM 103 CE LYS A 7 -6.612 2.289 9.077 1.00 0.00 C ATOM 104 NZ LYS A 7 -7.286 3.402 8.383 1.00 0.00 N ATOM 0 H LYS A 7 -2.712 -0.750 8.272 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.976 -1.131 10.794 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.944 -0.298 8.029 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.992 -0.330 9.433 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.564 1.273 10.622 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.343 1.191 9.367 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.679 3.241 9.103 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.934 2.184 7.729 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.044 1.342 8.754 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.785 2.369 10.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.305 3.375 8.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.889 4.306 8.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.140 3.311 7.357 1.00 0.00 H new ATOM 118 N LYS A 8 -4.443 -3.470 8.578 1.00 0.00 N ATOM 119 CA LYS A 8 -5.000 -4.804 8.393 1.00 0.00 C ATOM 120 C LYS A 8 -4.403 -5.784 9.404 1.00 0.00 C ATOM 121 O LYS A 8 -5.084 -6.713 9.838 1.00 0.00 O ATOM 122 CB LYS A 8 -4.736 -5.252 6.953 1.00 0.00 C ATOM 123 CG LYS A 8 -5.286 -6.660 6.701 1.00 0.00 C ATOM 124 CD LYS A 8 -5.066 -7.087 5.247 1.00 0.00 C ATOM 125 CE LYS A 8 -5.813 -6.173 4.277 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.639 -6.623 2.885 1.00 0.00 N ATOM 0 H LYS A 8 -3.780 -3.192 7.855 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.076 -4.783 8.567 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.198 -4.549 6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.664 -5.237 6.755 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.798 -7.369 7.369 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.351 -6.685 6.933 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.000 -7.069 5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.403 -8.115 5.113 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.874 -6.160 4.528 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.448 -5.151 4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.156 -5.985 2.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.628 -6.612 2.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.010 -7.589 2.784 1.00 0.00 H new ATOM 140 N VAL A 9 -3.138 -5.579 9.782 1.00 0.00 N ATOM 141 CA VAL A 9 -2.468 -6.436 10.755 1.00 0.00 C ATOM 142 C VAL A 9 -2.982 -6.089 12.150 1.00 0.00 C ATOM 143 O VAL A 9 -3.168 -6.981 12.977 1.00 0.00 O ATOM 144 CB VAL A 9 -0.955 -6.211 10.666 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.229 -6.884 11.832 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.423 -6.798 9.358 1.00 0.00 C ATOM 0 H VAL A 9 -2.557 -4.821 9.424 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.677 -7.486 10.549 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.773 -5.137 10.705 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.843 -6.708 11.743 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.588 -6.468 12.773 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.424 -7.956 11.812 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.653 -6.636 9.298 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.632 -7.867 9.328 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.911 -6.309 8.515 1.00 0.00 H new ATOM 156 N VAL A 10 -3.216 -4.802 12.423 1.00 0.00 N ATOM 157 CA VAL A 10 -3.748 -4.364 13.710 1.00 0.00 C ATOM 158 C VAL A 10 -5.207 -4.805 13.831 1.00 0.00 C ATOM 159 O VAL A 10 -5.695 -5.039 14.937 1.00 0.00 O ATOM 160 CB VAL A 10 -3.617 -2.840 13.811 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.345 -2.294 15.037 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.137 -2.463 13.915 1.00 0.00 C ATOM 0 H VAL A 10 -3.043 -4.044 11.763 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.187 -4.815 14.529 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.066 -2.407 12.917 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.230 -1.211 15.076 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.404 -2.545 14.973 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.921 -2.736 15.939 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.042 -1.380 13.987 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.705 -2.925 14.803 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.609 -2.816 13.029 1.00 0.00 H new ATOM 172 N GLY A 11 -5.912 -4.924 12.701 1.00 0.00 N ATOM 173 CA GLY A 11 -7.301 -5.355 12.698 1.00 0.00 C ATOM 174 C GLY A 11 -7.442 -6.793 13.194 1.00 0.00 C ATOM 175 O GLY A 11 -8.483 -7.156 13.741 1.00 0.00 O ATOM 0 H GLY A 11 -5.534 -4.725 11.775 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.890 -4.691 13.331 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.705 -5.276 11.689 1.00 0.00 H new ATOM 179 N ALA A 12 -6.403 -7.613 13.011 1.00 0.00 N ATOM 180 CA ALA A 12 -6.406 -8.990 13.481 1.00 0.00 C ATOM 181 C ALA A 12 -6.298 -9.038 15.005 1.00 0.00 C ATOM 182 O ALA A 12 -6.754 -9.997 15.627 1.00 0.00 O ATOM 183 CB ALA A 12 -5.241 -9.735 12.836 1.00 0.00 C ATOM 0 H ALA A 12 -5.544 -7.338 12.535 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.344 -9.469 13.199 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.234 -10.769 13.182 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.352 -9.716 11.752 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.303 -9.253 13.113 1.00 0.00 H new ATOM 189 N LEU A 13 -5.694 -8.007 15.604 1.00 0.00 N ATOM 190 CA LEU A 13 -5.553 -7.892 17.049 1.00 0.00 C ATOM 191 C LEU A 13 -6.833 -7.349 17.685 1.00 0.00 C ATOM 192 O LEU A 13 -6.873 -7.122 18.894 1.00 0.00 O ATOM 193 CB LEU A 13 -4.359 -6.984 17.377 1.00 0.00 C ATOM 194 CG LEU A 13 -3.071 -7.417 16.676 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.963 -6.423 17.019 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.632 -8.810 17.127 1.00 0.00 C ATOM 0 H LEU A 13 -5.288 -7.225 15.090 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.374 -8.884 17.464 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.597 -5.960 17.088 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.197 -6.981 18.455 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.258 -7.442 15.602 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.039 -6.723 16.524 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.250 -5.427 16.680 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.808 -6.409 18.098 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.714 -9.087 16.610 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.455 -8.805 18.203 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.414 -9.532 16.891 1.00 0.00 H new ATOM 208 N GLY A 14 -7.882 -7.135 16.883 1.00 0.00 N ATOM 209 CA GLY A 14 -9.134 -6.566 17.354 1.00 0.00 C ATOM 210 C GLY A 14 -9.064 -5.043 17.431 1.00 0.00 C ATOM 211 O GLY A 14 -9.988 -4.402 17.928 1.00 0.00 O ATOM 0 H GLY A 14 -7.879 -7.355 15.887 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.943 -6.860 16.685 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.371 -6.970 18.338 1.00 0.00 H new HETATM 215 N NH2 A 15 -7.975 -4.443 16.941 1.00 0.00 N TER 218 NH2 A 15