USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 98 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.154 K(o=-0.15,f=-1.9!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 10 GLN : amide:sc= -0.875 X(o=-0.87,f=-1.1) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.162 -0.861 3.955 1.00 52.43 N ATOM 2 CA LEU A 1 1.599 -1.525 2.784 1.00 20.23 C ATOM 3 C LEU A 1 2.633 -1.631 1.668 1.00 25.44 C ATOM 4 O LEU A 1 2.803 -0.707 0.875 1.00 10.51 O ATOM 5 CB LEU A 1 0.369 -0.766 2.284 1.00 11.34 C ATOM 6 CG LEU A 1 -0.984 -1.422 2.563 1.00 40.40 C ATOM 7 CD1 LEU A 1 -1.425 -1.149 3.993 1.00 70.03 C ATOM 8 CD2 LEU A 1 -2.031 -0.925 1.576 1.00 24.22 C ATOM 0 H1 LEU A 1 1.440 -0.801 4.701 1.00 52.43 H new ATOM 0 H2 LEU A 1 2.976 -1.405 4.305 1.00 52.43 H new ATOM 0 H3 LEU A 1 2.472 0.097 3.695 1.00 52.43 H new ATOM 0 HA LEU A 1 1.302 -2.532 3.077 1.00 20.23 H new ATOM 0 HB2 LEU A 1 0.370 0.225 2.737 1.00 11.34 H new ATOM 0 HB3 LEU A 1 0.467 -0.625 1.208 1.00 11.34 H new ATOM 0 HG LEU A 1 -0.877 -2.499 2.437 1.00 40.40 H new ATOM 0 HD11 LEU A 1 -2.390 -1.623 4.173 1.00 70.03 H new ATOM 0 HD12 LEU A 1 -0.687 -1.554 4.685 1.00 70.03 H new ATOM 0 HD13 LEU A 1 -1.515 -0.074 4.147 1.00 70.03 H new ATOM 0 HD21 LEU A 1 -2.988 -1.402 1.789 1.00 24.22 H new ATOM 0 HD22 LEU A 1 -2.136 0.156 1.670 1.00 24.22 H new ATOM 0 HD23 LEU A 1 -1.720 -1.172 0.561 1.00 24.22 H new ATOM 20 N GLY A 2 3.322 -2.768 1.613 1.00 51.44 N ATOM 21 CA GLY A 2 4.330 -2.975 0.589 1.00 54.20 C ATOM 22 C GLY A 2 5.077 -4.282 0.767 1.00 54.31 C ATOM 23 O GLY A 2 5.277 -5.024 -0.194 1.00 20.43 O ATOM 0 H GLY A 2 3.200 -3.548 2.259 1.00 51.44 H new ATOM 0 HA2 GLY A 2 3.855 -2.962 -0.392 1.00 54.20 H new ATOM 0 HA3 GLY A 2 5.040 -2.148 0.610 1.00 54.20 H new ATOM 27 N GLN A 3 5.490 -4.562 1.998 1.00 25.04 N ATOM 28 CA GLN A 3 6.222 -5.787 2.298 1.00 71.54 C ATOM 29 C GLN A 3 7.541 -5.835 1.533 1.00 54.21 C ATOM 30 O GLN A 3 7.706 -6.634 0.612 1.00 31.53 O ATOM 31 CB GLN A 3 5.373 -7.011 1.949 1.00 34.25 C ATOM 32 CG GLN A 3 4.620 -7.587 3.138 1.00 72.32 C ATOM 33 CD GLN A 3 3.646 -8.678 2.738 1.00 15.14 C ATOM 34 OE1 GLN A 3 3.875 -9.858 3.003 1.00 73.51 O ATOM 35 NE2 GLN A 3 2.550 -8.288 2.098 1.00 51.43 N ATOM 0 H GLN A 3 5.331 -3.958 2.804 1.00 25.04 H new ATOM 0 HA GLN A 3 6.441 -5.797 3.366 1.00 71.54 H new ATOM 0 HB2 GLN A 3 4.657 -6.738 1.174 1.00 34.25 H new ATOM 0 HB3 GLN A 3 6.018 -7.783 1.529 1.00 34.25 H new ATOM 0 HG2 GLN A 3 5.335 -7.989 3.856 1.00 72.32 H new ATOM 0 HG3 GLN A 3 4.077 -6.787 3.642 1.00 72.32 H new ATOM 0 HE21 GLN A 3 2.400 -7.299 1.899 1.00 51.43 H new ATOM 0 HE22 GLN A 3 1.858 -8.978 1.806 1.00 51.43 H new ATOM 44 N GLN A 4 8.475 -4.973 1.921 1.00 41.12 N ATOM 45 CA GLN A 4 9.779 -4.916 1.270 1.00 32.42 C ATOM 46 C GLN A 4 10.708 -3.948 1.995 1.00 35.13 C ATOM 47 O GLN A 4 10.885 -2.807 1.569 1.00 72.53 O ATOM 48 CB GLN A 4 9.625 -4.495 -0.192 1.00 73.42 C ATOM 49 CG GLN A 4 10.894 -4.666 -1.011 1.00 50.43 C ATOM 50 CD GLN A 4 10.612 -5.009 -2.461 1.00 34.14 C ATOM 51 OE1 GLN A 4 9.457 -5.055 -2.886 1.00 60.22 O ATOM 52 NE2 GLN A 4 11.668 -5.252 -3.228 1.00 75.32 N ATOM 0 H GLN A 4 8.354 -4.305 2.682 1.00 41.12 H new ATOM 0 HA GLN A 4 10.220 -5.912 1.309 1.00 32.42 H new ATOM 0 HB2 GLN A 4 8.827 -5.081 -0.648 1.00 73.42 H new ATOM 0 HB3 GLN A 4 9.316 -3.450 -0.230 1.00 73.42 H new ATOM 0 HG2 GLN A 4 11.477 -3.746 -0.966 1.00 50.43 H new ATOM 0 HG3 GLN A 4 11.505 -5.453 -0.568 1.00 50.43 H new ATOM 0 HE21 GLN A 4 12.607 -5.202 -2.833 1.00 75.32 H new ATOM 0 HE22 GLN A 4 11.540 -5.488 -4.212 1.00 75.32 H new ATOM 61 N GLN A 5 11.297 -4.411 3.093 1.00 32.00 N ATOM 62 CA GLN A 5 12.207 -3.585 3.878 1.00 55.55 C ATOM 63 C GLN A 5 12.733 -4.351 5.086 1.00 11.04 C ATOM 64 O GLN A 5 12.954 -3.774 6.151 1.00 61.41 O ATOM 65 CB GLN A 5 11.501 -2.307 4.336 1.00 3.03 C ATOM 66 CG GLN A 5 12.307 -1.043 4.084 1.00 43.01 C ATOM 67 CD GLN A 5 12.313 -0.107 5.276 1.00 12.41 C ATOM 68 OE1 GLN A 5 12.760 -0.471 6.364 1.00 14.22 O ATOM 69 NE2 GLN A 5 11.815 1.108 5.077 1.00 0.42 N ATOM 0 H GLN A 5 11.160 -5.353 3.459 1.00 32.00 H new ATOM 0 HA GLN A 5 13.053 -3.318 3.245 1.00 55.55 H new ATOM 0 HB2 GLN A 5 10.544 -2.226 3.821 1.00 3.03 H new ATOM 0 HB3 GLN A 5 11.284 -2.383 5.402 1.00 3.03 H new ATOM 0 HG2 GLN A 5 13.333 -1.315 3.835 1.00 43.01 H new ATOM 0 HG3 GLN A 5 11.897 -0.521 3.219 1.00 43.01 H new ATOM 0 HE21 GLN A 5 11.455 1.367 4.159 1.00 0.42 H new ATOM 0 HE22 GLN A 5 11.793 1.782 5.843 1.00 0.42 H new ATOM 78 N ALA A 6 12.931 -5.654 4.914 1.00 0.24 N ATOM 79 CA ALA A 6 13.433 -6.499 5.991 1.00 50.12 C ATOM 80 C ALA A 6 12.448 -6.550 7.154 1.00 53.14 C ATOM 81 O ALA A 6 12.675 -5.942 8.200 1.00 71.10 O ATOM 82 CB ALA A 6 14.789 -5.998 6.467 1.00 55.14 C ATOM 0 H ALA A 6 12.752 -6.147 4.039 1.00 0.24 H new ATOM 0 HA ALA A 6 13.548 -7.511 5.602 1.00 50.12 H new ATOM 0 HB1 ALA A 6 15.152 -6.638 7.271 1.00 55.14 H new ATOM 0 HB2 ALA A 6 15.497 -6.020 5.638 1.00 55.14 H new ATOM 0 HB3 ALA A 6 14.691 -4.976 6.833 1.00 55.14 H new ATOM 88 N PHE A 7 11.352 -7.278 6.963 1.00 4.15 N ATOM 89 CA PHE A 7 10.331 -7.407 7.996 1.00 2.45 C ATOM 90 C PHE A 7 10.951 -7.834 9.324 1.00 71.54 C ATOM 91 O PHE A 7 12.032 -8.422 9.372 1.00 35.42 O ATOM 92 CB PHE A 7 9.267 -8.419 7.568 1.00 52.21 C ATOM 93 CG PHE A 7 9.681 -9.848 7.773 1.00 44.21 C ATOM 94 CD1 PHE A 7 9.084 -10.623 8.754 1.00 54.43 C ATOM 95 CD2 PHE A 7 10.669 -10.416 6.985 1.00 25.10 C ATOM 96 CE1 PHE A 7 9.463 -11.938 8.945 1.00 74.12 C ATOM 97 CE2 PHE A 7 11.052 -11.731 7.171 1.00 22.02 C ATOM 98 CZ PHE A 7 10.449 -12.493 8.153 1.00 10.40 C ATOM 0 H PHE A 7 11.149 -7.787 6.103 1.00 4.15 H new ATOM 0 HA PHE A 7 9.862 -6.433 8.131 1.00 2.45 H new ATOM 0 HB2 PHE A 7 8.352 -8.230 8.129 1.00 52.21 H new ATOM 0 HB3 PHE A 7 9.033 -8.265 6.515 1.00 52.21 H new ATOM 0 HD1 PHE A 7 8.313 -10.194 9.377 1.00 54.43 H new ATOM 0 HD2 PHE A 7 11.145 -9.825 6.217 1.00 25.10 H new ATOM 0 HE1 PHE A 7 8.989 -12.531 9.713 1.00 74.12 H new ATOM 0 HE2 PHE A 7 11.822 -12.163 6.549 1.00 22.02 H new ATOM 0 HZ PHE A 7 10.748 -13.520 8.301 1.00 10.40 H new ATOM 108 N PRO A 8 10.251 -7.532 10.427 1.00 22.44 N ATOM 109 CA PRO A 8 10.713 -7.876 11.776 1.00 55.23 C ATOM 110 C PRO A 8 10.667 -9.377 12.039 1.00 31.12 C ATOM 111 O PRO A 8 9.600 -9.986 12.116 1.00 34.03 O ATOM 112 CB PRO A 8 9.724 -7.143 12.686 1.00 1.12 C ATOM 113 CG PRO A 8 8.490 -6.995 11.865 1.00 62.24 C ATOM 114 CD PRO A 8 8.956 -6.833 10.444 1.00 54.30 C ATOM 0 HA PRO A 8 11.753 -7.591 11.936 1.00 55.23 H new ATOM 0 HB2 PRO A 8 9.528 -7.710 13.596 1.00 1.12 H new ATOM 0 HB3 PRO A 8 10.114 -6.172 12.993 1.00 1.12 H new ATOM 0 HG2 PRO A 8 7.846 -7.868 11.967 1.00 62.24 H new ATOM 0 HG3 PRO A 8 7.909 -6.131 12.186 1.00 62.24 H new ATOM 0 HD2 PRO A 8 8.252 -7.274 9.738 1.00 54.30 H new ATOM 0 HD3 PRO A 8 9.063 -5.782 10.174 1.00 54.30 H new ATOM 122 N PRO A 9 11.851 -9.990 12.181 1.00 25.03 N ATOM 123 CA PRO A 9 11.973 -11.428 12.439 1.00 12.14 C ATOM 124 C PRO A 9 11.498 -11.808 13.838 1.00 52.03 C ATOM 125 O PRO A 9 12.147 -11.485 14.832 1.00 10.10 O ATOM 126 CB PRO A 9 13.474 -11.689 12.295 1.00 3.34 C ATOM 127 CG PRO A 9 14.117 -10.379 12.597 1.00 52.24 C ATOM 128 CD PRO A 9 13.164 -9.326 12.102 1.00 74.44 C ATOM 0 HA PRO A 9 11.357 -12.017 11.760 1.00 12.14 H new ATOM 0 HB2 PRO A 9 13.809 -12.463 12.985 1.00 3.34 H new ATOM 0 HB3 PRO A 9 13.722 -12.029 11.290 1.00 3.34 H new ATOM 0 HG2 PRO A 9 14.298 -10.270 13.666 1.00 52.24 H new ATOM 0 HG3 PRO A 9 15.084 -10.295 12.100 1.00 52.24 H new ATOM 0 HD2 PRO A 9 13.199 -8.429 12.721 1.00 74.44 H new ATOM 0 HD3 PRO A 9 13.398 -9.019 11.083 1.00 74.44 H new ATOM 136 N GLN A 10 10.363 -12.496 13.905 1.00 15.35 N ATOM 137 CA GLN A 10 9.802 -12.919 15.183 1.00 35.10 C ATOM 138 C GLN A 10 8.507 -13.699 14.977 1.00 10.35 C ATOM 139 O GLN A 10 7.420 -13.121 14.960 1.00 24.14 O ATOM 140 CB GLN A 10 9.543 -11.706 16.078 1.00 45.31 C ATOM 141 CG GLN A 10 8.723 -12.027 17.317 1.00 45.00 C ATOM 142 CD GLN A 10 7.310 -11.485 17.238 1.00 71.10 C ATOM 143 OE1 GLN A 10 7.097 -10.323 16.891 1.00 74.12 O ATOM 144 NE2 GLN A 10 6.334 -12.326 17.560 1.00 23.34 N ATOM 0 H GLN A 10 9.814 -12.772 13.091 1.00 15.35 H new ATOM 0 HA GLN A 10 10.526 -13.572 15.670 1.00 35.10 H new ATOM 0 HB2 GLN A 10 10.499 -11.281 16.385 1.00 45.31 H new ATOM 0 HB3 GLN A 10 9.026 -10.941 15.498 1.00 45.31 H new ATOM 0 HG2 GLN A 10 8.686 -13.108 17.454 1.00 45.00 H new ATOM 0 HG3 GLN A 10 9.219 -11.611 18.194 1.00 45.00 H new ATOM 0 HE21 GLN A 10 6.556 -13.281 17.842 1.00 23.34 H new ATOM 0 HE22 GLN A 10 5.362 -12.017 17.525 1.00 23.34 H new ATOM 153 N GLN A 11 8.632 -15.013 14.822 1.00 53.24 N ATOM 154 CA GLN A 11 7.471 -15.871 14.616 1.00 12.31 C ATOM 155 C GLN A 11 7.270 -16.808 15.802 1.00 31.22 C ATOM 156 O GLN A 11 8.195 -17.093 16.563 1.00 12.13 O ATOM 157 CB GLN A 11 7.632 -16.683 13.330 1.00 20.32 C ATOM 158 CG GLN A 11 9.038 -17.224 13.125 1.00 72.25 C ATOM 159 CD GLN A 11 9.069 -18.441 12.220 1.00 14.52 C ATOM 160 OE1 GLN A 11 8.429 -19.454 12.502 1.00 74.12 O ATOM 161 NE2 GLN A 11 9.815 -18.346 11.126 1.00 72.11 N ATOM 0 H GLN A 11 9.525 -15.506 14.835 1.00 53.24 H new ATOM 0 HA GLN A 11 6.591 -15.234 14.527 1.00 12.31 H new ATOM 0 HB2 GLN A 11 6.930 -17.516 13.346 1.00 20.32 H new ATOM 0 HB3 GLN A 11 7.365 -16.057 12.479 1.00 20.32 H new ATOM 0 HG2 GLN A 11 9.665 -16.442 12.697 1.00 72.25 H new ATOM 0 HG3 GLN A 11 9.468 -17.484 14.092 1.00 72.25 H new ATOM 0 HE21 GLN A 11 10.329 -17.486 10.932 1.00 72.11 H new ATOM 0 HE22 GLN A 11 9.874 -19.133 10.479 1.00 72.11 H new ATOM 170 N PRO A 12 6.033 -17.300 15.965 1.00 32.23 N ATOM 171 CA PRO A 12 5.682 -18.213 17.057 1.00 35.21 C ATOM 172 C PRO A 12 6.313 -19.591 16.886 1.00 13.25 C ATOM 173 O PRO A 12 6.359 -20.130 15.781 1.00 61.43 O ATOM 174 CB PRO A 12 4.157 -18.308 16.963 1.00 33.32 C ATOM 175 CG PRO A 12 3.845 -17.998 15.540 1.00 54.20 C ATOM 176 CD PRO A 12 4.882 -17.003 15.096 1.00 33.51 C ATOM 0 HA PRO A 12 6.042 -17.853 18.021 1.00 35.21 H new ATOM 0 HB2 PRO A 12 3.805 -19.302 17.238 1.00 33.32 H new ATOM 0 HB3 PRO A 12 3.674 -17.601 17.637 1.00 33.32 H new ATOM 0 HG2 PRO A 12 3.881 -18.899 14.927 1.00 54.20 H new ATOM 0 HG3 PRO A 12 2.841 -17.585 15.442 1.00 54.20 H new ATOM 0 HD2 PRO A 12 5.132 -17.126 14.042 1.00 33.51 H new ATOM 0 HD3 PRO A 12 4.536 -15.977 15.224 1.00 33.51 H new ATOM 184 N TYR A 13 6.797 -20.155 17.987 1.00 10.23 N ATOM 185 CA TYR A 13 7.427 -21.469 17.959 1.00 63.23 C ATOM 186 C TYR A 13 6.550 -22.509 18.648 1.00 75.52 C ATOM 187 O TYR A 13 5.339 -22.551 18.438 1.00 74.24 O ATOM 188 CB TYR A 13 8.799 -21.415 18.634 1.00 72.12 C ATOM 189 CG TYR A 13 9.649 -22.639 18.378 1.00 74.24 C ATOM 190 CD1 TYR A 13 10.458 -22.724 17.251 1.00 13.21 C ATOM 191 CD2 TYR A 13 9.642 -23.711 19.261 1.00 31.31 C ATOM 192 CE1 TYR A 13 11.235 -23.840 17.012 1.00 23.43 C ATOM 193 CE2 TYR A 13 10.417 -24.831 19.031 1.00 23.23 C ATOM 194 CZ TYR A 13 11.212 -24.891 17.906 1.00 61.14 C ATOM 195 OH TYR A 13 11.985 -26.006 17.672 1.00 11.43 O ATOM 0 H TYR A 13 6.765 -19.722 18.910 1.00 10.23 H new ATOM 0 HA TYR A 13 7.553 -21.760 16.916 1.00 63.23 H new ATOM 0 HB2 TYR A 13 9.333 -20.532 18.282 1.00 72.12 H new ATOM 0 HB3 TYR A 13 8.661 -21.297 19.709 1.00 72.12 H new ATOM 0 HD1 TYR A 13 10.479 -21.903 16.550 1.00 13.21 H new ATOM 0 HD2 TYR A 13 9.020 -23.668 20.143 1.00 31.31 H new ATOM 0 HE1 TYR A 13 11.857 -23.890 16.131 1.00 23.43 H new ATOM 0 HE2 TYR A 13 10.400 -25.655 19.729 1.00 23.23 H new ATOM 0 HH TYR A 13 11.854 -26.653 18.397 1.00 11.43 H new TER 205 TYR A 13