USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 109 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= -0.108 (180deg=-0.829) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.484 10.088 18.945 1.00 0.00 N ATOM 2 CA GLY A 1 10.242 10.028 17.476 1.00 0.00 C ATOM 3 C GLY A 1 10.588 8.638 16.964 1.00 0.00 C ATOM 4 O GLY A 1 11.675 8.121 17.218 1.00 0.00 O ATOM 0 H1 GLY A 1 10.248 11.038 19.297 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.888 9.383 19.424 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.485 9.885 19.140 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.199 10.259 17.258 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.848 10.777 16.966 1.00 0.00 H new ATOM 10 N ILE A 2 9.645 8.038 16.246 1.00 0.00 N ATOM 11 CA ILE A 2 9.829 6.703 15.695 1.00 0.00 C ATOM 12 C ILE A 2 10.655 6.788 14.417 1.00 0.00 C ATOM 13 O ILE A 2 10.425 7.657 13.578 1.00 0.00 O ATOM 14 CB ILE A 2 8.453 6.092 15.405 1.00 0.00 C ATOM 15 CG1 ILE A 2 7.564 6.236 16.646 1.00 0.00 C ATOM 16 CG2 ILE A 2 8.595 4.609 15.055 1.00 0.00 C ATOM 17 CD1 ILE A 2 6.172 5.686 16.339 1.00 0.00 C ATOM 0 H ILE A 2 8.741 8.459 16.032 1.00 0.00 H new ATOM 0 HA ILE A 2 10.359 6.072 16.409 1.00 0.00 H new ATOM 0 HB ILE A 2 8.003 6.615 14.561 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.003 5.697 17.486 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.497 7.284 16.939 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.611 4.187 14.851 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.225 4.502 14.172 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.050 4.080 15.892 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.538 5.787 17.220 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.735 6.244 15.511 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.249 4.633 16.066 1.00 0.00 H new ATOM 29 N LEU A 3 11.618 5.888 14.284 1.00 0.00 N ATOM 30 CA LEU A 3 12.498 5.871 13.114 1.00 0.00 C ATOM 31 C LEU A 3 11.685 5.745 11.827 1.00 0.00 C ATOM 32 O LEU A 3 12.111 6.184 10.759 1.00 0.00 O ATOM 33 CB LEU A 3 13.469 4.682 13.228 1.00 0.00 C ATOM 34 CG LEU A 3 14.678 5.076 14.082 1.00 0.00 C ATOM 35 CD1 LEU A 3 14.202 5.538 15.460 1.00 0.00 C ATOM 36 CD2 LEU A 3 15.605 3.871 14.242 1.00 0.00 C ATOM 0 H LEU A 3 11.814 5.158 14.969 1.00 0.00 H new ATOM 0 HA LEU A 3 13.056 6.807 13.080 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.960 3.828 13.674 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.799 4.374 12.236 1.00 0.00 H new ATOM 0 HG LEU A 3 15.217 5.887 13.593 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.063 5.818 16.067 1.00 0.00 H new ATOM 0 HD12 LEU A 3 13.542 6.398 15.347 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.662 4.727 15.949 1.00 0.00 H new ATOM 0 HD21 LEU A 3 16.465 4.152 14.850 1.00 0.00 H new ATOM 0 HD22 LEU A 3 15.066 3.059 14.730 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.946 3.542 13.261 1.00 0.00 H new ATOM 48 N ASP A 4 10.523 5.134 11.951 1.00 0.00 N ATOM 49 CA ASP A 4 9.630 4.920 10.814 1.00 0.00 C ATOM 50 C ASP A 4 9.175 6.250 10.210 1.00 0.00 C ATOM 51 O ASP A 4 9.047 6.379 8.993 1.00 0.00 O ATOM 52 CB ASP A 4 8.407 4.122 11.287 1.00 0.00 C ATOM 53 CG ASP A 4 7.422 3.901 10.142 1.00 0.00 C ATOM 54 OD1 ASP A 4 6.467 3.171 10.345 1.00 0.00 O ATOM 55 OD2 ASP A 4 7.639 4.461 9.082 1.00 0.00 O ATOM 0 H ASP A 4 10.167 4.771 12.835 1.00 0.00 H new ATOM 0 HA ASP A 4 10.168 4.368 10.044 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.728 3.160 11.686 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.912 4.655 12.099 1.00 0.00 H new ATOM 60 N ALA A 5 8.930 7.227 11.073 1.00 0.00 N ATOM 61 CA ALA A 5 8.476 8.545 10.636 1.00 0.00 C ATOM 62 C ALA A 5 9.533 9.242 9.780 1.00 0.00 C ATOM 63 O ALA A 5 9.217 9.845 8.754 1.00 0.00 O ATOM 64 CB ALA A 5 8.170 9.404 11.868 1.00 0.00 C ATOM 0 H ALA A 5 9.038 7.133 12.083 1.00 0.00 H new ATOM 0 HA ALA A 5 7.579 8.417 10.030 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.831 10.390 11.549 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.390 8.926 12.460 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.072 9.509 12.472 1.00 0.00 H new ATOM 70 N ILE A 6 10.784 9.152 10.213 1.00 0.00 N ATOM 71 CA ILE A 6 11.896 9.774 9.498 1.00 0.00 C ATOM 72 C ILE A 6 12.056 9.170 8.104 1.00 0.00 C ATOM 73 O ILE A 6 12.274 9.884 7.126 1.00 0.00 O ATOM 74 CB ILE A 6 13.182 9.570 10.309 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.092 10.388 11.598 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.400 10.025 9.501 1.00 0.00 C ATOM 77 CD1 ILE A 6 14.201 9.957 12.558 1.00 0.00 C ATOM 0 H ILE A 6 11.057 8.652 11.059 1.00 0.00 H new ATOM 0 HA ILE A 6 11.693 10.838 9.380 1.00 0.00 H new ATOM 0 HB ILE A 6 13.293 8.511 10.543 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.184 11.451 11.373 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.117 10.244 12.064 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.305 9.874 10.090 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.464 9.443 8.581 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.299 11.082 9.255 1.00 0.00 H new ATOM 0 HD11 ILE A 6 14.135 10.541 13.476 1.00 0.00 H new ATOM 0 HD12 ILE A 6 14.088 8.899 12.793 1.00 0.00 H new ATOM 0 HD13 ILE A 6 15.172 10.124 12.091 1.00 0.00 H new ATOM 89 N LYS A 7 11.952 7.852 8.030 1.00 0.00 N ATOM 90 CA LYS A 7 12.093 7.136 6.769 1.00 0.00 C ATOM 91 C LYS A 7 11.011 7.540 5.778 1.00 0.00 C ATOM 92 O LYS A 7 11.280 7.742 4.595 1.00 0.00 O ATOM 93 CB LYS A 7 12.002 5.639 7.058 1.00 0.00 C ATOM 94 CG LYS A 7 13.195 5.207 7.924 1.00 0.00 C ATOM 95 CD LYS A 7 14.405 4.894 7.045 1.00 0.00 C ATOM 96 CE LYS A 7 15.555 4.449 7.941 1.00 0.00 C ATOM 97 NZ LYS A 7 15.167 3.192 8.639 1.00 0.00 N ATOM 0 H LYS A 7 11.769 7.252 8.834 1.00 0.00 H new ATOM 0 HA LYS A 7 13.055 7.384 6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.067 5.414 7.571 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.996 5.078 6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.445 5.999 8.630 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.927 4.329 8.511 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.159 4.111 6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.692 5.774 6.470 1.00 0.00 H new ATOM 0 HE2 LYS A 7 16.454 4.288 7.347 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.789 5.227 8.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 16.023 2.677 8.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.601 3.423 9.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.606 2.597 7.996 1.00 0.00 H new ATOM 111 N ALA A 8 9.790 7.658 6.272 1.00 0.00 N ATOM 112 CA ALA A 8 8.657 8.034 5.434 1.00 0.00 C ATOM 113 C ALA A 8 8.851 9.431 4.846 1.00 0.00 C ATOM 114 O ALA A 8 8.578 9.664 3.669 1.00 0.00 O ATOM 115 CB ALA A 8 7.381 8.004 6.280 1.00 0.00 C ATOM 0 H ALA A 8 9.555 7.499 7.252 1.00 0.00 H new ATOM 0 HA ALA A 8 8.579 7.326 4.609 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.528 8.284 5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.229 6.999 6.674 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.476 8.708 7.107 1.00 0.00 H new ATOM 121 N ILE A 9 9.324 10.349 5.678 1.00 0.00 N ATOM 122 CA ILE A 9 9.556 11.729 5.258 1.00 0.00 C ATOM 123 C ILE A 9 10.628 11.796 4.173 1.00 0.00 C ATOM 124 O ILE A 9 10.485 12.514 3.184 1.00 0.00 O ATOM 125 CB ILE A 9 9.993 12.541 6.483 1.00 0.00 C ATOM 126 CG1 ILE A 9 8.809 12.654 7.441 1.00 0.00 C ATOM 127 CG2 ILE A 9 10.455 13.940 6.068 1.00 0.00 C ATOM 128 CD1 ILE A 9 9.288 13.157 8.802 1.00 0.00 C ATOM 0 H ILE A 9 9.556 10.164 6.654 1.00 0.00 H new ATOM 0 HA ILE A 9 8.637 12.141 4.841 1.00 0.00 H new ATOM 0 HB ILE A 9 10.827 12.037 6.970 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.064 13.337 7.033 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.326 11.683 7.552 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.761 14.499 6.952 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.298 13.856 5.382 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.636 14.462 5.574 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.439 13.235 9.481 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.017 12.458 9.212 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.751 14.137 8.685 1.00 0.00 H new ATOM 140 N ALA A 10 11.699 11.039 4.371 1.00 0.00 N ATOM 141 CA ALA A 10 12.806 11.006 3.420 1.00 0.00 C ATOM 142 C ALA A 10 12.356 10.454 2.072 1.00 0.00 C ATOM 143 O ALA A 10 12.736 10.959 1.019 1.00 0.00 O ATOM 144 CB ALA A 10 13.928 10.126 3.985 1.00 0.00 C ATOM 0 H ALA A 10 11.826 10.437 5.184 1.00 0.00 H new ATOM 0 HA ALA A 10 13.165 12.024 3.269 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.758 10.097 3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.272 10.539 4.933 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.552 9.115 4.145 1.00 0.00 H new ATOM 150 N LYS A 11 11.544 9.414 2.122 1.00 0.00 N ATOM 151 CA LYS A 11 11.035 8.773 0.920 1.00 0.00 C ATOM 152 C LYS A 11 10.184 9.727 0.093 1.00 0.00 C ATOM 153 O LYS A 11 10.303 9.787 -1.132 1.00 0.00 O ATOM 154 CB LYS A 11 10.207 7.570 1.343 1.00 0.00 C ATOM 155 CG LYS A 11 11.129 6.488 1.929 1.00 0.00 C ATOM 156 CD LYS A 11 11.712 5.639 0.802 1.00 0.00 C ATOM 157 CE LYS A 11 12.598 4.537 1.375 1.00 0.00 C ATOM 158 NZ LYS A 11 13.126 3.730 0.242 1.00 0.00 N ATOM 0 H LYS A 11 11.219 8.990 2.991 1.00 0.00 H new ATOM 0 HA LYS A 11 11.873 8.466 0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.465 7.869 2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.662 7.172 0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.933 6.953 2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.571 5.857 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.906 5.199 0.215 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.292 6.268 0.127 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.418 4.968 1.949 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.028 3.907 2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.734 2.971 0.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.333 3.313 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.680 4.341 -0.391 1.00 0.00 H new ATOM 172 N ALA A 12 9.328 10.469 0.777 1.00 0.00 N ATOM 173 CA ALA A 12 8.443 11.425 0.120 1.00 0.00 C ATOM 174 C ALA A 12 9.243 12.550 -0.529 1.00 0.00 C ATOM 175 O ALA A 12 8.914 13.013 -1.621 1.00 0.00 O ATOM 176 CB ALA A 12 7.483 12.010 1.162 1.00 0.00 C ATOM 0 H ALA A 12 9.225 10.429 1.791 1.00 0.00 H new ATOM 0 HA ALA A 12 7.883 10.911 -0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.817 12.726 0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.894 11.207 1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.055 12.513 1.942 1.00 0.00 H new ATOM 182 N ALA A 13 10.292 12.986 0.159 1.00 0.00 N ATOM 183 CA ALA A 13 11.145 14.067 -0.333 1.00 0.00 C ATOM 184 C ALA A 13 11.821 13.688 -1.647 1.00 0.00 C ATOM 185 O ALA A 13 11.959 14.516 -2.544 1.00 0.00 O ATOM 186 CB ALA A 13 12.208 14.390 0.721 1.00 0.00 C ATOM 0 H ALA A 13 10.575 12.607 1.063 1.00 0.00 H new ATOM 0 HA ALA A 13 10.521 14.942 -0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.847 15.196 0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.721 14.701 1.645 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.814 13.504 0.910 1.00 0.00 H new ATOM 192 N GLY A 14 12.239 12.434 -1.751 1.00 0.00 N ATOM 193 CA GLY A 14 12.900 11.949 -2.963 1.00 0.00 C ATOM 194 C GLY A 14 12.987 10.424 -2.963 1.00 0.00 C ATOM 195 O GLY A 14 13.205 9.809 -1.919 1.00 0.00 O ATOM 0 H GLY A 14 12.135 11.734 -1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 14 12.350 12.286 -3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 14 13.901 12.374 -3.031 1.00 0.00 H new HETATM 199 N NH2 A 15 12.825 9.771 -4.081 1.00 0.00 N TER 202 NH2 A 15