USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 LEU N :NH3+ 165:sc= -0.195 (180deg=-0.556) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0723 X(o=-0.072,f=-0.57) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.656 5.891 -7.253 1.00 62.54 N ATOM 2 CA LEU A 1 10.770 5.744 -5.806 1.00 73.54 C ATOM 3 C LEU A 1 11.020 4.288 -5.425 1.00 2.11 C ATOM 4 O LEU A 1 11.248 3.440 -6.287 1.00 14.13 O ATOM 5 CB LEU A 1 9.500 6.251 -5.121 1.00 73.13 C ATOM 6 CG LEU A 1 8.223 5.456 -5.400 1.00 43.53 C ATOM 7 CD1 LEU A 1 7.345 5.405 -4.160 1.00 30.41 C ATOM 8 CD2 LEU A 1 7.462 6.063 -6.570 1.00 3.41 C ATOM 0 H1 LEU A 1 10.241 6.818 -7.476 1.00 62.54 H new ATOM 0 H2 LEU A 1 11.600 5.821 -7.684 1.00 62.54 H new ATOM 0 H3 LEU A 1 10.046 5.138 -7.631 1.00 62.54 H new ATOM 0 HA LEU A 1 11.619 6.339 -5.470 1.00 73.54 H new ATOM 0 HB2 LEU A 1 9.671 6.260 -4.044 1.00 73.13 H new ATOM 0 HB3 LEU A 1 9.335 7.284 -5.426 1.00 73.13 H new ATOM 0 HG LEU A 1 8.503 4.436 -5.664 1.00 43.53 H new ATOM 0 HD11 LEU A 1 6.441 4.836 -4.377 1.00 30.41 H new ATOM 0 HD12 LEU A 1 7.890 4.924 -3.348 1.00 30.41 H new ATOM 0 HD13 LEU A 1 7.073 6.418 -3.865 1.00 30.41 H new ATOM 0 HD21 LEU A 1 6.557 5.485 -6.754 1.00 3.41 H new ATOM 0 HD22 LEU A 1 7.193 7.093 -6.334 1.00 3.41 H new ATOM 0 HD23 LEU A 1 8.090 6.047 -7.460 1.00 3.41 H new ATOM 20 N GLY A 2 10.975 4.006 -4.126 1.00 72.44 N ATOM 21 CA GLY A 2 11.197 2.652 -3.654 1.00 34.44 C ATOM 22 C GLY A 2 10.709 2.446 -2.233 1.00 55.23 C ATOM 23 O GLY A 2 11.227 3.056 -1.299 1.00 20.05 O ATOM 0 H GLY A 2 10.789 4.691 -3.393 1.00 72.44 H new ATOM 0 HA2 GLY A 2 10.687 1.952 -4.315 1.00 34.44 H new ATOM 0 HA3 GLY A 2 12.261 2.422 -3.706 1.00 34.44 H new ATOM 27 N GLN A 3 9.708 1.587 -2.072 1.00 31.55 N ATOM 28 CA GLN A 3 9.149 1.305 -0.755 1.00 33.03 C ATOM 29 C GLN A 3 8.816 -0.176 -0.610 1.00 22.41 C ATOM 30 O GLN A 3 7.648 -0.554 -0.532 1.00 33.53 O ATOM 31 CB GLN A 3 7.893 2.147 -0.520 1.00 23.12 C ATOM 32 CG GLN A 3 7.458 2.197 0.936 1.00 41.12 C ATOM 33 CD GLN A 3 7.090 3.597 1.387 1.00 23.10 C ATOM 34 OE1 GLN A 3 7.873 4.271 2.058 1.00 55.02 O ATOM 35 NE2 GLN A 3 5.894 4.042 1.020 1.00 3.33 N ATOM 0 H GLN A 3 9.268 1.075 -2.836 1.00 31.55 H new ATOM 0 HA GLN A 3 9.898 1.565 -0.007 1.00 33.03 H new ATOM 0 HB2 GLN A 3 8.076 3.163 -0.871 1.00 23.12 H new ATOM 0 HB3 GLN A 3 7.078 1.744 -1.121 1.00 23.12 H new ATOM 0 HG2 GLN A 3 6.603 1.537 1.079 1.00 41.12 H new ATOM 0 HG3 GLN A 3 8.263 1.816 1.565 1.00 41.12 H new ATOM 0 HE21 GLN A 3 5.278 3.449 0.464 1.00 3.33 H new ATOM 0 HE22 GLN A 3 5.592 4.977 1.294 1.00 3.33 H new ATOM 44 N GLN A 4 9.851 -1.009 -0.575 1.00 62.53 N ATOM 45 CA GLN A 4 9.668 -2.450 -0.441 1.00 12.20 C ATOM 46 C GLN A 4 10.988 -3.138 -0.109 1.00 73.13 C ATOM 47 O GLN A 4 11.345 -4.143 -0.723 1.00 32.32 O ATOM 48 CB GLN A 4 9.084 -3.033 -1.729 1.00 63.20 C ATOM 49 CG GLN A 4 8.517 -4.433 -1.560 1.00 72.33 C ATOM 50 CD GLN A 4 7.308 -4.683 -2.440 1.00 71.03 C ATOM 51 OE1 GLN A 4 7.385 -4.580 -3.665 1.00 23.51 O ATOM 52 NE2 GLN A 4 6.181 -5.013 -1.819 1.00 65.25 N ATOM 0 H GLN A 4 10.825 -0.711 -0.638 1.00 62.53 H new ATOM 0 HA GLN A 4 8.971 -2.628 0.378 1.00 12.20 H new ATOM 0 HB2 GLN A 4 8.297 -2.373 -2.093 1.00 63.20 H new ATOM 0 HB3 GLN A 4 9.861 -3.054 -2.493 1.00 63.20 H new ATOM 0 HG2 GLN A 4 9.290 -5.165 -1.795 1.00 72.33 H new ATOM 0 HG3 GLN A 4 8.240 -4.585 -0.517 1.00 72.33 H new ATOM 0 HE21 GLN A 4 6.162 -5.087 -0.802 1.00 65.25 H new ATOM 0 HE22 GLN A 4 5.335 -5.192 -2.359 1.00 65.25 H new ATOM 61 N GLN A 5 11.707 -2.589 0.864 1.00 24.31 N ATOM 62 CA GLN A 5 12.989 -3.151 1.276 1.00 55.22 C ATOM 63 C GLN A 5 13.908 -3.347 0.075 1.00 71.11 C ATOM 64 O GLN A 5 14.204 -4.470 -0.334 1.00 22.01 O ATOM 65 CB GLN A 5 12.777 -4.484 1.995 1.00 65.21 C ATOM 66 CG GLN A 5 11.657 -4.451 3.021 1.00 33.14 C ATOM 67 CD GLN A 5 12.069 -5.041 4.355 1.00 24.34 C ATOM 68 OE1 GLN A 5 12.277 -6.249 4.475 1.00 35.25 O ATOM 69 NE2 GLN A 5 12.192 -4.190 5.367 1.00 35.23 N ATOM 0 H GLN A 5 11.425 -1.757 1.382 1.00 24.31 H new ATOM 0 HA GLN A 5 13.463 -2.448 1.961 1.00 55.22 H new ATOM 0 HB2 GLN A 5 12.559 -5.255 1.256 1.00 65.21 H new ATOM 0 HB3 GLN A 5 13.704 -4.771 2.491 1.00 65.21 H new ATOM 0 HG2 GLN A 5 11.335 -3.420 3.168 1.00 33.14 H new ATOM 0 HG3 GLN A 5 10.799 -5.001 2.634 1.00 33.14 H new ATOM 0 HE21 GLN A 5 12.010 -3.197 5.223 1.00 35.23 H new ATOM 0 HE22 GLN A 5 12.469 -4.530 6.288 1.00 35.23 H new ATOM 78 N PRO A 6 14.371 -2.230 -0.506 1.00 32.05 N ATOM 79 CA PRO A 6 15.264 -2.253 -1.668 1.00 35.50 C ATOM 80 C PRO A 6 16.656 -2.766 -1.319 1.00 24.50 C ATOM 81 O PRO A 6 16.934 -3.103 -0.168 1.00 51.22 O ATOM 82 CB PRO A 6 15.326 -0.785 -2.097 1.00 23.33 C ATOM 83 CG PRO A 6 15.025 -0.016 -0.857 1.00 41.43 C ATOM 84 CD PRO A 6 14.059 -0.858 -0.071 1.00 52.02 C ATOM 0 HA PRO A 6 14.902 -2.924 -2.447 1.00 35.50 H new ATOM 0 HB2 PRO A 6 16.309 -0.529 -2.493 1.00 23.33 H new ATOM 0 HB3 PRO A 6 14.601 -0.571 -2.882 1.00 23.33 H new ATOM 0 HG2 PRO A 6 15.933 0.173 -0.285 1.00 41.43 H new ATOM 0 HG3 PRO A 6 14.591 0.955 -1.096 1.00 41.43 H new ATOM 0 HD2 PRO A 6 14.200 -0.735 1.003 1.00 52.02 H new ATOM 0 HD3 PRO A 6 13.025 -0.593 -0.289 1.00 52.02 H new ATOM 92 N ALA A 7 17.529 -2.823 -2.320 1.00 20.32 N ATOM 93 CA ALA A 7 18.894 -3.293 -2.117 1.00 70.04 C ATOM 94 C ALA A 7 19.886 -2.461 -2.923 1.00 71.23 C ATOM 95 O ALA A 7 20.435 -2.909 -3.930 1.00 23.31 O ATOM 96 CB ALA A 7 19.007 -4.763 -2.493 1.00 24.10 C ATOM 0 H ALA A 7 17.315 -2.550 -3.279 1.00 20.32 H new ATOM 0 HA ALA A 7 19.138 -3.180 -1.061 1.00 70.04 H new ATOM 0 HB1 ALA A 7 20.031 -5.101 -2.337 1.00 24.10 H new ATOM 0 HB2 ALA A 7 18.332 -5.351 -1.871 1.00 24.10 H new ATOM 0 HB3 ALA A 7 18.739 -4.892 -3.542 1.00 24.10 H new ATOM 102 N PRO A 8 20.122 -1.220 -2.473 1.00 12.01 N ATOM 103 CA PRO A 8 21.049 -0.299 -3.138 1.00 34.30 C ATOM 104 C PRO A 8 22.503 -0.734 -2.991 1.00 72.34 C ATOM 105 O PRO A 8 22.835 -1.615 -2.198 1.00 64.22 O ATOM 106 CB PRO A 8 20.812 1.028 -2.413 1.00 32.22 C ATOM 107 CG PRO A 8 20.297 0.639 -1.070 1.00 4.12 C ATOM 108 CD PRO A 8 19.502 -0.620 -1.279 1.00 43.14 C ATOM 0 HA PRO A 8 20.874 -0.250 -4.213 1.00 34.30 H new ATOM 0 HB2 PRO A 8 21.733 1.605 -2.332 1.00 32.22 H new ATOM 0 HB3 PRO A 8 20.093 1.649 -2.948 1.00 32.22 H new ATOM 0 HG2 PRO A 8 21.117 0.471 -0.371 1.00 4.12 H new ATOM 0 HG3 PRO A 8 19.675 1.428 -0.647 1.00 4.12 H new ATOM 0 HD2 PRO A 8 19.566 -1.283 -0.417 1.00 43.14 H new ATOM 0 HD3 PRO A 8 18.445 -0.406 -1.439 1.00 43.14 H new ATOM 116 N PRO A 9 23.392 -0.103 -3.773 1.00 33.50 N ATOM 117 CA PRO A 9 24.825 -0.409 -3.747 1.00 43.53 C ATOM 118 C PRO A 9 25.492 0.047 -2.454 1.00 12.42 C ATOM 119 O PRO A 9 25.373 1.207 -2.060 1.00 45.31 O ATOM 120 CB PRO A 9 25.377 0.378 -4.939 1.00 53.00 C ATOM 121 CG PRO A 9 24.413 1.498 -5.132 1.00 63.34 C ATOM 122 CD PRO A 9 23.066 0.957 -4.742 1.00 32.43 C ATOM 0 HA PRO A 9 25.014 -1.481 -3.801 1.00 43.53 H new ATOM 0 HB2 PRO A 9 26.381 0.750 -4.737 1.00 53.00 H new ATOM 0 HB3 PRO A 9 25.442 -0.247 -5.830 1.00 53.00 H new ATOM 0 HG2 PRO A 9 24.683 2.355 -4.515 1.00 63.34 H new ATOM 0 HG3 PRO A 9 24.412 1.838 -6.168 1.00 63.34 H new ATOM 0 HD2 PRO A 9 22.437 1.728 -4.298 1.00 32.43 H new ATOM 0 HD3 PRO A 9 22.527 0.562 -5.603 1.00 32.43 H new ATOM 130 N GLN A 10 26.192 -0.873 -1.798 1.00 42.43 N ATOM 131 CA GLN A 10 26.877 -0.564 -0.549 1.00 2.43 C ATOM 132 C GLN A 10 28.047 0.385 -0.789 1.00 62.34 C ATOM 133 O GLN A 10 28.859 0.167 -1.688 1.00 62.11 O ATOM 134 CB GLN A 10 27.375 -1.848 0.116 1.00 70.32 C ATOM 135 CG GLN A 10 27.377 -1.786 1.635 1.00 62.34 C ATOM 136 CD GLN A 10 27.654 -3.133 2.273 1.00 34.13 C ATOM 137 OE1 GLN A 10 28.613 -3.818 1.916 1.00 53.52 O ATOM 138 NE2 GLN A 10 26.813 -3.521 3.225 1.00 74.11 N ATOM 0 H GLN A 10 26.299 -1.838 -2.111 1.00 42.43 H new ATOM 0 HA GLN A 10 26.165 -0.073 0.114 1.00 2.43 H new ATOM 0 HB2 GLN A 10 26.748 -2.680 -0.204 1.00 70.32 H new ATOM 0 HB3 GLN A 10 28.386 -2.059 -0.232 1.00 70.32 H new ATOM 0 HG2 GLN A 10 28.130 -1.070 1.965 1.00 62.34 H new ATOM 0 HG3 GLN A 10 26.412 -1.416 1.981 1.00 62.34 H new ATOM 0 HE21 GLN A 10 26.031 -2.922 3.490 1.00 74.11 H new ATOM 0 HE22 GLN A 10 26.949 -4.418 3.691 1.00 74.11 H new ATOM 147 N GLN A 11 28.126 1.437 0.019 1.00 31.42 N ATOM 148 CA GLN A 11 29.196 2.418 -0.108 1.00 4.55 C ATOM 149 C GLN A 11 30.132 2.362 1.095 1.00 24.43 C ATOM 150 O GLN A 11 29.786 1.846 2.158 1.00 10.24 O ATOM 151 CB GLN A 11 28.613 3.825 -0.248 1.00 53.34 C ATOM 152 CG GLN A 11 28.513 4.301 -1.689 1.00 5.53 C ATOM 153 CD GLN A 11 27.317 5.201 -1.925 1.00 15.33 C ATOM 154 OE1 GLN A 11 26.217 4.932 -1.440 1.00 23.43 O ATOM 155 NE2 GLN A 11 27.524 6.278 -2.673 1.00 53.41 N ATOM 0 H GLN A 11 27.462 1.632 0.768 1.00 31.42 H new ATOM 0 HA GLN A 11 29.769 2.178 -1.004 1.00 4.55 H new ATOM 0 HB2 GLN A 11 27.621 3.845 0.202 1.00 53.34 H new ATOM 0 HB3 GLN A 11 29.232 4.524 0.315 1.00 53.34 H new ATOM 0 HG2 GLN A 11 29.424 4.837 -1.954 1.00 5.53 H new ATOM 0 HG3 GLN A 11 28.448 3.436 -2.349 1.00 5.53 H new ATOM 0 HE21 GLN A 11 28.451 6.463 -3.055 1.00 53.41 H new ATOM 0 HE22 GLN A 11 26.756 6.921 -2.866 1.00 53.41 H new ATOM 164 N PRO A 12 31.348 2.903 0.926 1.00 72.00 N ATOM 165 CA PRO A 12 32.359 2.926 1.987 1.00 12.22 C ATOM 166 C PRO A 12 31.987 3.875 3.122 1.00 73.23 C ATOM 167 O PRO A 12 31.353 4.906 2.899 1.00 55.35 O ATOM 168 CB PRO A 12 33.617 3.420 1.268 1.00 14.21 C ATOM 169 CG PRO A 12 33.107 4.204 0.109 1.00 53.35 C ATOM 170 CD PRO A 12 31.829 3.535 -0.314 1.00 74.54 C ATOM 0 HA PRO A 12 32.476 1.951 2.459 1.00 12.22 H new ATOM 0 HB2 PRO A 12 34.231 4.037 1.924 1.00 14.21 H new ATOM 0 HB3 PRO A 12 34.238 2.587 0.940 1.00 14.21 H new ATOM 0 HG2 PRO A 12 32.930 5.243 0.388 1.00 53.35 H new ATOM 0 HG3 PRO A 12 33.831 4.212 -0.706 1.00 53.35 H new ATOM 0 HD2 PRO A 12 31.109 4.254 -0.704 1.00 74.54 H new ATOM 0 HD3 PRO A 12 32.002 2.799 -1.099 1.00 74.54 H new ATOM 178 N TYR A 13 32.385 3.520 4.338 1.00 21.40 N ATOM 179 CA TYR A 13 32.091 4.339 5.508 1.00 64.20 C ATOM 180 C TYR A 13 33.295 5.196 5.889 1.00 73.12 C ATOM 181 O TYR A 13 33.227 6.424 5.866 1.00 74.43 O ATOM 182 CB TYR A 13 31.688 3.453 6.688 1.00 12.42 C ATOM 183 CG TYR A 13 30.276 2.920 6.590 1.00 4.12 C ATOM 184 CD1 TYR A 13 29.260 3.440 7.382 1.00 51.41 C ATOM 185 CD2 TYR A 13 29.959 1.895 5.707 1.00 4.51 C ATOM 186 CE1 TYR A 13 27.969 2.956 7.296 1.00 31.05 C ATOM 187 CE2 TYR A 13 28.671 1.406 5.614 1.00 60.11 C ATOM 188 CZ TYR A 13 27.679 1.939 6.411 1.00 44.13 C ATOM 189 OH TYR A 13 26.395 1.453 6.322 1.00 41.12 O ATOM 0 H TYR A 13 32.912 2.670 4.540 1.00 21.40 H new ATOM 0 HA TYR A 13 31.261 5.000 5.258 1.00 64.20 H new ATOM 0 HB2 TYR A 13 32.380 2.614 6.755 1.00 12.42 H new ATOM 0 HB3 TYR A 13 31.789 4.024 7.611 1.00 12.42 H new ATOM 0 HD1 TYR A 13 29.483 4.236 8.077 1.00 51.41 H new ATOM 0 HD2 TYR A 13 30.733 1.474 5.083 1.00 4.51 H new ATOM 0 HE1 TYR A 13 27.191 3.372 7.919 1.00 31.05 H new ATOM 0 HE2 TYR A 13 28.441 0.610 4.921 1.00 60.11 H new ATOM 0 HH TYR A 13 26.361 0.740 5.651 1.00 41.12 H new TER 199 TYR A 13