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+ -105:sc= 0.0809 (180deg=-0.0105) USER MOD Single : A 3 GLN : amide:sc=-0.00106 K(o=-0.0011,f=-1.2) 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= -0.054 K(o=-0.054,f=-1.5!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.949 4.519 0.768 1.00 42.13 N ATOM 2 CA LEU A 1 5.235 3.843 0.634 1.00 73.42 C ATOM 3 C LEU A 1 5.049 2.417 0.123 1.00 4.22 C ATOM 4 O LEU A 1 3.983 1.824 0.281 1.00 2.12 O ATOM 5 CB LEU A 1 5.966 3.824 1.977 1.00 10.13 C ATOM 6 CG LEU A 1 5.380 2.904 3.048 1.00 35.41 C ATOM 7 CD1 LEU A 1 6.169 1.606 3.127 1.00 0.24 C ATOM 8 CD2 LEU A 1 5.361 3.602 4.400 1.00 52.11 C ATOM 0 H1 LEU A 1 3.832 5.199 -0.010 1.00 42.13 H new ATOM 0 H2 LEU A 1 3.182 3.817 0.733 1.00 42.13 H new ATOM 0 H3 LEU A 1 3.915 5.023 1.677 1.00 42.13 H new ATOM 0 HA LEU A 1 5.834 4.394 -0.091 1.00 73.42 H new ATOM 0 HB2 LEU A 1 7.001 3.530 1.800 1.00 10.13 H new ATOM 0 HB3 LEU A 1 5.986 4.840 2.371 1.00 10.13 H new ATOM 0 HG LEU A 1 4.353 2.665 2.771 1.00 35.41 H new ATOM 0 HD11 LEU A 1 5.737 0.964 3.895 1.00 0.24 H new ATOM 0 HD12 LEU A 1 6.130 1.097 2.164 1.00 0.24 H new ATOM 0 HD13 LEU A 1 7.206 1.826 3.379 1.00 0.24 H new ATOM 0 HD21 LEU A 1 4.941 2.932 5.150 1.00 52.11 H new ATOM 0 HD22 LEU A 1 6.378 3.872 4.684 1.00 52.11 H new ATOM 0 HD23 LEU A 1 4.751 4.503 4.336 1.00 52.11 H new ATOM 20 N GLY A 2 6.097 1.872 -0.488 1.00 54.14 N ATOM 21 CA GLY A 2 6.029 0.520 -1.011 1.00 25.11 C ATOM 22 C GLY A 2 6.003 0.484 -2.526 1.00 52.40 C ATOM 23 O GLY A 2 5.197 -0.229 -3.122 1.00 35.43 O ATOM 0 H GLY A 2 6.991 2.342 -0.630 1.00 54.14 H new ATOM 0 HA2 GLY A 2 6.887 -0.048 -0.652 1.00 25.11 H new ATOM 0 HA3 GLY A 2 5.136 0.029 -0.624 1.00 25.11 H new ATOM 27 N GLN A 3 6.885 1.258 -3.150 1.00 63.32 N ATOM 28 CA GLN A 3 6.957 1.313 -4.605 1.00 44.14 C ATOM 29 C GLN A 3 8.368 1.664 -5.068 1.00 13.33 C ATOM 30 O GLN A 3 8.549 2.310 -6.100 1.00 23.33 O ATOM 31 CB GLN A 3 5.960 2.338 -5.148 1.00 10.21 C ATOM 32 CG GLN A 3 5.355 1.949 -6.487 1.00 31.31 C ATOM 33 CD GLN A 3 4.500 3.049 -7.083 1.00 52.42 C ATOM 34 OE1 GLN A 3 4.534 4.193 -6.628 1.00 52.13 O ATOM 35 NE2 GLN A 3 3.726 2.709 -8.108 1.00 4.33 N ATOM 0 H GLN A 3 7.559 1.855 -2.671 1.00 63.32 H new ATOM 0 HA GLN A 3 6.702 0.327 -4.993 1.00 44.14 H new ATOM 0 HB2 GLN A 3 5.158 2.472 -4.422 1.00 10.21 H new ATOM 0 HB3 GLN A 3 6.461 3.300 -5.251 1.00 10.21 H new ATOM 0 HG2 GLN A 3 6.155 1.698 -7.184 1.00 31.31 H new ATOM 0 HG3 GLN A 3 4.749 1.052 -6.361 1.00 31.31 H new ATOM 0 HE21 GLN A 3 3.729 1.749 -8.453 1.00 4.33 H new ATOM 0 HE22 GLN A 3 3.129 3.408 -8.550 1.00 4.33 H new ATOM 44 N GLN A 4 9.362 1.236 -4.297 1.00 32.43 N ATOM 45 CA GLN A 4 10.756 1.506 -4.628 1.00 12.34 C ATOM 46 C GLN A 4 11.618 0.267 -4.409 1.00 53.30 C ATOM 47 O GLN A 4 11.351 -0.535 -3.515 1.00 22.12 O ATOM 48 CB GLN A 4 11.286 2.666 -3.783 1.00 42.54 C ATOM 49 CG GLN A 4 10.913 2.569 -2.313 1.00 1.30 C ATOM 50 CD GLN A 4 11.898 3.288 -1.412 1.00 41.12 C ATOM 51 OE1 GLN A 4 11.807 4.500 -1.216 1.00 0.33 O ATOM 52 NE2 GLN A 4 12.847 2.543 -0.859 1.00 24.44 N ATOM 0 H GLN A 4 9.228 0.701 -3.439 1.00 32.43 H new ATOM 0 HA GLN A 4 10.807 1.779 -5.682 1.00 12.34 H new ATOM 0 HB2 GLN A 4 12.372 2.703 -3.872 1.00 42.54 H new ATOM 0 HB3 GLN A 4 10.901 3.603 -4.186 1.00 42.54 H new ATOM 0 HG2 GLN A 4 9.918 2.990 -2.166 1.00 1.30 H new ATOM 0 HG3 GLN A 4 10.861 1.519 -2.024 1.00 1.30 H new ATOM 0 HE21 GLN A 4 12.885 1.542 -1.049 1.00 24.44 H new ATOM 0 HE22 GLN A 4 13.538 2.972 -0.244 1.00 24.44 H new ATOM 61 N GLN A 5 12.651 0.118 -5.232 1.00 12.51 N ATOM 62 CA GLN A 5 13.551 -1.024 -5.128 1.00 51.03 C ATOM 63 C GLN A 5 15.006 -0.585 -5.258 1.00 55.43 C ATOM 64 O GLN A 5 15.660 -0.814 -6.276 1.00 1.55 O ATOM 65 CB GLN A 5 13.220 -2.060 -6.205 1.00 5.54 C ATOM 66 CG GLN A 5 11.968 -2.869 -5.907 1.00 5.45 C ATOM 67 CD GLN A 5 12.279 -4.221 -5.296 1.00 42.01 C ATOM 68 OE1 GLN A 5 12.026 -4.454 -4.114 1.00 23.23 O ATOM 69 NE2 GLN A 5 12.831 -5.122 -6.101 1.00 55.42 N ATOM 0 H GLN A 5 12.885 0.773 -5.978 1.00 12.51 H new ATOM 0 HA GLN A 5 13.414 -1.475 -4.145 1.00 51.03 H new ATOM 0 HB2 GLN A 5 13.095 -1.551 -7.161 1.00 5.54 H new ATOM 0 HB3 GLN A 5 14.065 -2.740 -6.315 1.00 5.54 H new ATOM 0 HG2 GLN A 5 11.329 -2.305 -5.227 1.00 5.45 H new ATOM 0 HG3 GLN A 5 11.404 -3.012 -6.829 1.00 5.45 H new ATOM 0 HE21 GLN A 5 13.024 -4.886 -7.074 1.00 55.42 H new ATOM 0 HE22 GLN A 5 13.062 -6.050 -5.746 1.00 55.42 H new ATOM 78 N PRO A 6 15.525 0.063 -4.204 1.00 61.55 N ATOM 79 CA PRO A 6 16.908 0.548 -4.177 1.00 22.43 C ATOM 80 C PRO A 6 17.920 -0.591 -4.101 1.00 42.51 C ATOM 81 O PRO A 6 17.550 -1.754 -3.950 1.00 75.24 O ATOM 82 CB PRO A 6 16.961 1.396 -2.903 1.00 61.34 C ATOM 83 CG PRO A 6 15.890 0.837 -2.031 1.00 62.04 C ATOM 84 CD PRO A 6 14.803 0.370 -2.959 1.00 34.12 C ATOM 0 HA PRO A 6 17.166 1.097 -5.083 1.00 22.43 H new ATOM 0 HB2 PRO A 6 17.937 1.329 -2.423 1.00 61.34 H new ATOM 0 HB3 PRO A 6 16.785 2.449 -3.121 1.00 61.34 H new ATOM 0 HG2 PRO A 6 16.269 0.012 -1.427 1.00 62.04 H new ATOM 0 HG3 PRO A 6 15.516 1.592 -1.340 1.00 62.04 H new ATOM 0 HD2 PRO A 6 14.289 -0.507 -2.566 1.00 34.12 H new ATOM 0 HD3 PRO A 6 14.047 1.140 -3.112 1.00 34.12 H new ATOM 92 N ALA A 7 19.200 -0.246 -4.206 1.00 74.52 N ATOM 93 CA ALA A 7 20.265 -1.239 -4.147 1.00 60.41 C ATOM 94 C ALA A 7 20.614 -1.585 -2.703 1.00 75.44 C ATOM 95 O ALA A 7 20.313 -0.840 -1.771 1.00 14.20 O ATOM 96 CB ALA A 7 21.497 -0.736 -4.883 1.00 45.44 C ATOM 0 H ALA A 7 19.524 0.713 -4.332 1.00 74.52 H new ATOM 0 HA ALA A 7 19.909 -2.146 -4.635 1.00 60.41 H new ATOM 0 HB1 ALA A 7 22.284 -1.488 -4.831 1.00 45.44 H new ATOM 0 HB2 ALA A 7 21.245 -0.546 -5.926 1.00 45.44 H new ATOM 0 HB3 ALA A 7 21.846 0.187 -4.420 1.00 45.44 H new ATOM 102 N PRO A 8 21.263 -2.744 -2.512 1.00 15.53 N ATOM 103 CA PRO A 8 21.666 -3.215 -1.183 1.00 53.44 C ATOM 104 C PRO A 8 22.789 -2.373 -0.586 1.00 74.42 C ATOM 105 O PRO A 8 23.420 -1.564 -1.267 1.00 20.55 O ATOM 106 CB PRO A 8 22.149 -4.643 -1.445 1.00 60.23 C ATOM 107 CG PRO A 8 22.570 -4.645 -2.874 1.00 50.33 C ATOM 108 CD PRO A 8 21.653 -3.682 -3.577 1.00 42.01 C ATOM 0 HA PRO A 8 20.850 -3.152 -0.463 1.00 53.44 H new ATOM 0 HB2 PRO A 8 22.978 -4.907 -0.788 1.00 60.23 H new ATOM 0 HB3 PRO A 8 21.356 -5.368 -1.265 1.00 60.23 H new ATOM 0 HG2 PRO A 8 23.611 -4.337 -2.975 1.00 50.33 H new ATOM 0 HG3 PRO A 8 22.490 -5.644 -3.303 1.00 50.33 H new ATOM 0 HD2 PRO A 8 22.158 -3.172 -4.397 1.00 42.01 H new ATOM 0 HD3 PRO A 8 20.787 -4.189 -4.003 1.00 42.01 H new ATOM 116 N PRO A 9 23.046 -2.567 0.716 1.00 53.21 N ATOM 117 CA PRO A 9 24.094 -1.835 1.433 1.00 64.41 C ATOM 118 C PRO A 9 25.494 -2.251 0.994 1.00 4.03 C ATOM 119 O PRO A 9 25.873 -3.415 1.119 1.00 21.23 O ATOM 120 CB PRO A 9 23.857 -2.218 2.896 1.00 52.11 C ATOM 121 CG PRO A 9 23.173 -3.540 2.835 1.00 14.15 C ATOM 122 CD PRO A 9 22.333 -3.515 1.588 1.00 14.25 C ATOM 0 HA PRO A 9 24.043 -0.762 1.246 1.00 64.41 H new ATOM 0 HB2 PRO A 9 24.796 -2.283 3.445 1.00 52.11 H new ATOM 0 HB3 PRO A 9 23.241 -1.476 3.405 1.00 52.11 H new ATOM 0 HG2 PRO A 9 23.898 -4.353 2.801 1.00 14.15 H new ATOM 0 HG3 PRO A 9 22.555 -3.701 3.718 1.00 14.15 H new ATOM 0 HD2 PRO A 9 22.260 -4.503 1.133 1.00 14.25 H new ATOM 0 HD3 PRO A 9 21.316 -3.183 1.795 1.00 14.25 H new ATOM 130 N GLN A 10 26.258 -1.292 0.481 1.00 11.20 N ATOM 131 CA GLN A 10 27.616 -1.560 0.024 1.00 43.21 C ATOM 132 C GLN A 10 28.641 -0.951 0.976 1.00 70.14 C ATOM 133 O GLN A 10 29.754 -0.616 0.571 1.00 10.04 O ATOM 134 CB GLN A 10 27.821 -1.006 -1.387 1.00 51.31 C ATOM 135 CG GLN A 10 28.356 -2.032 -2.372 1.00 61.32 C ATOM 136 CD GLN A 10 28.271 -1.561 -3.810 1.00 51.24 C ATOM 137 OE1 GLN A 10 27.461 -0.696 -4.145 1.00 72.04 O ATOM 138 NE2 GLN A 10 29.109 -2.128 -4.670 1.00 40.23 N ATOM 0 H GLN A 10 25.960 -0.323 0.372 1.00 11.20 H new ATOM 0 HA GLN A 10 27.760 -2.640 0.007 1.00 43.21 H new ATOM 0 HB2 GLN A 10 26.872 -0.619 -1.758 1.00 51.31 H new ATOM 0 HB3 GLN A 10 28.512 -0.164 -1.341 1.00 51.31 H new ATOM 0 HG2 GLN A 10 29.394 -2.257 -2.128 1.00 61.32 H new ATOM 0 HG3 GLN A 10 27.795 -2.960 -2.264 1.00 61.32 H new ATOM 0 HE21 GLN A 10 29.764 -2.841 -4.349 1.00 40.23 H new ATOM 0 HE22 GLN A 10 29.098 -1.850 -5.651 1.00 40.23 H new ATOM 147 N GLN A 11 28.257 -0.811 2.240 1.00 32.22 N ATOM 148 CA GLN A 11 29.143 -0.242 3.249 1.00 53.44 C ATOM 149 C GLN A 11 29.559 1.176 2.870 1.00 74.14 C ATOM 150 O GLN A 11 30.712 1.441 2.530 1.00 21.24 O ATOM 151 CB GLN A 11 30.383 -1.120 3.423 1.00 34.15 C ATOM 152 CG GLN A 11 31.030 -0.993 4.793 1.00 32.42 C ATOM 153 CD GLN A 11 32.194 -1.946 4.979 1.00 45.23 C ATOM 154 OE1 GLN A 11 33.346 -1.523 5.084 1.00 63.34 O ATOM 155 NE2 GLN A 11 31.900 -3.240 5.020 1.00 23.14 N ATOM 0 H GLN A 11 27.339 -1.084 2.590 1.00 32.22 H new ATOM 0 HA GLN A 11 28.599 -0.202 4.193 1.00 53.44 H new ATOM 0 HB2 GLN A 11 30.107 -2.161 3.255 1.00 34.15 H new ATOM 0 HB3 GLN A 11 31.115 -0.857 2.659 1.00 34.15 H new ATOM 0 HG2 GLN A 11 31.377 0.031 4.933 1.00 32.42 H new ATOM 0 HG3 GLN A 11 30.282 -1.184 5.563 1.00 32.42 H new ATOM 0 HE21 GLN A 11 30.931 -3.546 4.929 1.00 23.14 H new ATOM 0 HE22 GLN A 11 32.643 -3.928 5.143 1.00 23.14 H new ATOM 164 N PRO A 12 28.598 2.110 2.927 1.00 1.43 N ATOM 165 CA PRO A 12 28.841 3.517 2.594 1.00 61.04 C ATOM 166 C PRO A 12 29.718 4.215 3.627 1.00 24.23 C ATOM 167 O PRO A 12 29.395 4.240 4.815 1.00 54.11 O ATOM 168 CB PRO A 12 27.437 4.127 2.584 1.00 2.04 C ATOM 169 CG PRO A 12 26.637 3.251 3.485 1.00 25.53 C ATOM 170 CD PRO A 12 27.201 1.866 3.323 1.00 21.12 C ATOM 0 HA PRO A 12 29.375 3.626 1.650 1.00 61.04 H new ATOM 0 HB2 PRO A 12 27.450 5.156 2.942 1.00 2.04 H new ATOM 0 HB3 PRO A 12 27.020 4.145 1.577 1.00 2.04 H new ATOM 0 HG2 PRO A 12 26.711 3.584 4.520 1.00 25.53 H new ATOM 0 HG3 PRO A 12 25.581 3.276 3.217 1.00 25.53 H new ATOM 0 HD2 PRO A 12 27.140 1.296 4.250 1.00 21.12 H new ATOM 0 HD3 PRO A 12 26.662 1.299 2.564 1.00 21.12 H new ATOM 178 N TYR A 13 30.829 4.780 3.168 1.00 3.24 N ATOM 179 CA TYR A 13 31.754 5.477 4.054 1.00 24.03 C ATOM 180 C TYR A 13 32.331 4.525 5.097 1.00 24.14 C ATOM 181 O TYR A 13 33.328 3.849 4.851 1.00 64.34 O ATOM 182 CB TYR A 13 31.049 6.644 4.747 1.00 32.24 C ATOM 183 CG TYR A 13 31.994 7.593 5.448 1.00 42.55 C ATOM 184 CD1 TYR A 13 32.483 8.721 4.799 1.00 4.14 C ATOM 185 CD2 TYR A 13 32.399 7.363 6.756 1.00 22.04 C ATOM 186 CE1 TYR A 13 33.348 9.591 5.435 1.00 50.42 C ATOM 187 CE2 TYR A 13 33.262 8.229 7.400 1.00 62.40 C ATOM 188 CZ TYR A 13 33.734 9.341 6.735 1.00 0.11 C ATOM 189 OH TYR A 13 34.595 10.205 7.372 1.00 30.03 O ATOM 0 H TYR A 13 31.111 4.769 2.188 1.00 3.24 H new ATOM 0 HA TYR A 13 32.574 5.865 3.449 1.00 24.03 H new ATOM 0 HB2 TYR A 13 30.472 7.200 4.008 1.00 32.24 H new ATOM 0 HB3 TYR A 13 30.339 6.249 5.474 1.00 32.24 H new ATOM 0 HD1 TYR A 13 32.182 8.921 3.781 1.00 4.14 H new ATOM 0 HD2 TYR A 13 32.033 6.492 7.279 1.00 22.04 H new ATOM 0 HE1 TYR A 13 33.720 10.462 4.916 1.00 50.42 H new ATOM 0 HE2 TYR A 13 33.565 8.036 8.418 1.00 62.40 H new ATOM 0 HH TYR A 13 34.765 9.885 8.283 1.00 30.03 H new TER 199 TYR A 13