USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 1 ILE N :NH3+ -177:sc= -0.727 (180deg=-0.763) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -62:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.715 6.704 -2.094 1.00 0.00 N ATOM 2 CA ILE A 1 3.139 5.556 -2.847 1.00 0.00 C ATOM 3 C ILE A 1 2.311 4.700 -1.880 1.00 0.00 C ATOM 4 O ILE A 1 1.491 3.892 -2.279 1.00 0.00 O ATOM 5 CB ILE A 1 4.282 4.723 -3.447 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.708 3.623 -4.343 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.096 4.085 -2.323 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.848 2.779 -4.921 1.00 0.00 C ATOM 0 H1 ILE A 1 4.237 7.321 -2.748 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.948 7.245 -1.646 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.362 6.349 -1.362 1.00 0.00 H new ATOM 0 HA ILE A 1 2.499 5.912 -3.654 1.00 0.00 H new ATOM 0 HB ILE A 1 4.924 5.374 -4.040 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.030 2.991 -3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.125 4.066 -5.151 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.906 3.494 -2.751 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.513 4.866 -1.687 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.451 3.439 -1.728 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.435 1.997 -5.558 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.509 3.415 -5.509 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.412 2.323 -4.107 1.00 0.00 H new ATOM 22 N ARG A 2 2.527 4.880 -0.605 1.00 0.00 N ATOM 23 CA ARG A 2 1.776 4.096 0.417 1.00 0.00 C ATOM 24 C ARG A 2 0.284 4.054 0.072 1.00 0.00 C ATOM 25 O ARG A 2 -0.410 3.121 0.422 1.00 0.00 O ATOM 26 CB ARG A 2 1.961 4.752 1.792 1.00 0.00 C ATOM 27 CG ARG A 2 3.435 4.658 2.235 1.00 0.00 C ATOM 28 CD ARG A 2 3.692 3.333 2.965 1.00 0.00 C ATOM 29 NE ARG A 2 2.922 3.309 4.243 1.00 0.00 N ATOM 30 CZ ARG A 2 2.797 2.195 4.911 1.00 0.00 C ATOM 31 NH1 ARG A 2 3.354 1.102 4.461 1.00 0.00 N ATOM 32 NH2 ARG A 2 2.125 2.172 6.029 1.00 0.00 N ATOM 0 H ARG A 2 3.200 5.545 -0.224 1.00 0.00 H new ATOM 0 HA ARG A 2 2.161 3.076 0.433 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.653 5.797 1.749 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.322 4.261 2.526 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.088 4.734 1.366 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.678 5.494 2.890 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.396 2.495 2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.757 3.218 3.168 1.00 0.00 H new ATOM 0 HE ARG A 2 2.493 4.165 4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.885 1.121 3.590 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.258 0.230 4.981 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.695 3.026 6.383 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.029 1.300 6.549 1.00 0.00 H new ATOM 46 N GLU A 3 -0.224 5.050 -0.606 1.00 0.00 N ATOM 47 CA GLU A 3 -1.676 5.032 -0.953 1.00 0.00 C ATOM 48 C GLU A 3 -1.917 3.973 -2.033 1.00 0.00 C ATOM 49 O GLU A 3 -2.946 3.326 -2.057 1.00 0.00 O ATOM 50 CB GLU A 3 -2.128 6.415 -1.448 1.00 0.00 C ATOM 51 CG GLU A 3 -3.647 6.573 -1.264 1.00 0.00 C ATOM 52 CD GLU A 3 -3.955 6.991 0.177 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.342 7.940 0.641 1.00 0.00 O ATOM 54 OE2 GLU A 3 -4.797 6.358 0.793 1.00 0.00 O ATOM 0 H GLU A 3 0.296 5.865 -0.931 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.258 4.786 -0.065 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.604 7.196 -0.897 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.867 6.537 -2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.031 7.320 -1.959 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.150 5.634 -1.495 1.00 0.00 H new ATOM 61 N ASN A 4 -0.974 3.766 -2.906 1.00 0.00 N ATOM 62 CA ASN A 4 -1.158 2.722 -3.951 1.00 0.00 C ATOM 63 C ASN A 4 -1.150 1.359 -3.253 1.00 0.00 C ATOM 64 O ASN A 4 -2.000 0.520 -3.490 1.00 0.00 O ATOM 65 CB ASN A 4 -0.012 2.804 -4.975 1.00 0.00 C ATOM 66 CG ASN A 4 -0.359 3.812 -6.076 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.318 5.007 -5.859 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.700 3.374 -7.259 1.00 0.00 N ATOM 0 H ASN A 4 -0.088 4.271 -2.942 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.099 2.868 -4.482 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.911 3.102 -4.477 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.165 1.822 -5.413 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.932 4.035 -8.000 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.734 2.371 -7.441 1.00 0.00 H new ATOM 75 N LEU A 5 -0.209 1.142 -2.370 1.00 0.00 N ATOM 76 CA LEU A 5 -0.166 -0.154 -1.635 1.00 0.00 C ATOM 77 C LEU A 5 -1.429 -0.264 -0.787 1.00 0.00 C ATOM 78 O LEU A 5 -2.006 -1.324 -0.638 1.00 0.00 O ATOM 79 CB LEU A 5 1.058 -0.196 -0.715 1.00 0.00 C ATOM 80 CG LEU A 5 2.344 -0.061 -1.536 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.537 0.056 -0.585 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.525 -1.291 -2.444 1.00 0.00 C ATOM 0 H LEU A 5 0.528 1.804 -2.128 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.104 -0.978 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.999 0.610 0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.071 -1.133 -0.158 1.00 0.00 H new ATOM 0 HG LEU A 5 2.281 0.830 -2.160 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.456 0.152 -1.164 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.413 0.935 0.048 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.593 -0.836 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.442 -1.184 -3.023 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.586 -2.190 -1.831 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.675 -1.371 -3.122 1.00 0.00 H new ATOM 94 N LYS A 6 -1.865 0.835 -0.239 1.00 0.00 N ATOM 95 CA LYS A 6 -3.097 0.823 0.594 1.00 0.00 C ATOM 96 C LYS A 6 -4.247 0.251 -0.231 1.00 0.00 C ATOM 97 O LYS A 6 -5.087 -0.472 0.265 1.00 0.00 O ATOM 98 CB LYS A 6 -3.427 2.257 1.003 1.00 0.00 C ATOM 99 CG LYS A 6 -4.539 2.267 2.063 1.00 0.00 C ATOM 100 CD LYS A 6 -4.559 3.630 2.772 1.00 0.00 C ATOM 101 CE LYS A 6 -5.918 3.858 3.445 1.00 0.00 C ATOM 102 NZ LYS A 6 -5.776 4.900 4.503 1.00 0.00 N ATOM 0 H LYS A 6 -1.417 1.747 -0.334 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.946 0.212 1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.535 2.744 1.397 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.743 2.828 0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.504 2.075 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.372 1.470 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.765 3.672 3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.364 4.425 2.052 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.655 4.172 2.706 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.281 2.928 3.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.696 5.057 4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.085 4.582 5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.447 5.788 4.073 1.00 0.00 H new ATOM 116 N ASP A 7 -4.279 0.572 -1.497 1.00 0.00 N ATOM 117 CA ASP A 7 -5.360 0.052 -2.376 1.00 0.00 C ATOM 118 C ASP A 7 -5.199 -1.456 -2.518 1.00 0.00 C ATOM 119 O ASP A 7 -6.138 -2.207 -2.343 1.00 0.00 O ATOM 120 CB ASP A 7 -5.260 0.715 -3.750 1.00 0.00 C ATOM 121 CG ASP A 7 -5.350 2.233 -3.585 1.00 0.00 C ATOM 122 OD1 ASP A 7 -6.131 2.672 -2.757 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.633 2.930 -4.285 1.00 0.00 O ATOM 0 H ASP A 7 -3.599 1.175 -1.960 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.334 0.276 -1.941 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.319 0.445 -4.230 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.062 0.360 -4.398 1.00 0.00 H new ATOM 128 N SER A 8 -4.016 -1.913 -2.815 1.00 0.00 N ATOM 129 CA SER A 8 -3.808 -3.377 -2.943 1.00 0.00 C ATOM 130 C SER A 8 -4.315 -4.066 -1.674 1.00 0.00 C ATOM 131 O SER A 8 -4.832 -5.163 -1.718 1.00 0.00 O ATOM 132 CB SER A 8 -2.320 -3.666 -3.125 1.00 0.00 C ATOM 133 OG SER A 8 -1.644 -3.412 -1.903 1.00 0.00 O ATOM 0 H SER A 8 -3.189 -1.338 -2.974 1.00 0.00 H new ATOM 0 HA SER A 8 -4.354 -3.754 -3.808 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.173 -4.703 -3.428 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.910 -3.041 -3.918 1.00 0.00 H new ATOM 0 HG SER A 8 -1.737 -2.465 -1.669 1.00 0.00 H new ATOM 139 N GLY A 9 -4.183 -3.422 -0.544 1.00 0.00 N ATOM 140 CA GLY A 9 -4.673 -4.040 0.725 1.00 0.00 C ATOM 141 C GLY A 9 -3.656 -5.052 1.252 1.00 0.00 C ATOM 142 O GLY A 9 -3.858 -5.668 2.279 1.00 0.00 O ATOM 0 H GLY A 9 -3.759 -2.499 -0.444 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.845 -3.265 1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.630 -4.533 0.551 1.00 0.00 H new ATOM 146 N LEU A 10 -2.555 -5.218 0.570 1.00 0.00 N ATOM 147 CA LEU A 10 -1.518 -6.181 1.046 1.00 0.00 C ATOM 148 C LEU A 10 -0.530 -5.432 1.943 1.00 0.00 C ATOM 149 O LEU A 10 0.566 -5.887 2.197 1.00 0.00 O ATOM 150 CB LEU A 10 -0.774 -6.769 -0.157 1.00 0.00 C ATOM 151 CG LEU A 10 -1.782 -7.256 -1.204 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.033 -7.771 -2.436 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.635 -8.387 -0.611 1.00 0.00 C ATOM 0 H LEU A 10 -2.328 -4.729 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.989 -6.990 1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.118 -6.016 -0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.141 -7.596 0.164 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.430 -6.429 -1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.751 -8.117 -3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.432 -6.966 -2.859 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.383 -8.597 -2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.351 -8.732 -1.357 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.989 -9.215 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.171 -8.018 0.263 1.00 0.00 H new ATOM 165 N PHE A 11 -0.915 -4.276 2.414 1.00 0.00 N ATOM 166 CA PHE A 11 -0.013 -3.464 3.284 1.00 0.00 C ATOM 167 C PHE A 11 -0.846 -2.746 4.348 1.00 0.00 C ATOM 168 O PHE A 11 -1.928 -3.222 4.647 1.00 0.00 O ATOM 169 CB PHE A 11 0.702 -2.429 2.413 1.00 0.00 C ATOM 170 CG PHE A 11 1.816 -3.098 1.646 1.00 0.00 C ATOM 171 CD1 PHE A 11 3.097 -3.185 2.206 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.566 -3.639 0.382 1.00 0.00 C ATOM 173 CE1 PHE A 11 4.128 -3.812 1.499 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.594 -4.270 -0.324 1.00 0.00 C ATOM 175 CZ PHE A 11 3.876 -4.356 0.233 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.385 -1.732 4.846 1.00 0.00 O ATOM 0 H PHE A 11 -1.826 -3.855 2.231 1.00 0.00 H new ATOM 0 HA PHE A 11 0.717 -4.109 3.773 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.005 -1.970 1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.104 -1.630 3.036 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.288 -2.768 3.184 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.578 -3.570 -0.049 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.117 -3.877 1.928 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.400 -4.691 -1.299 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.671 -4.842 -0.314 1.00 0.00 H new TER 186 PHE A 11