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+ 168:sc= -0.0955 (180deg=-0.273) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.0047) 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=-0.11) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.21) 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 1.211 -3.686 -5.182 1.00 22.03 N ATOM 2 CA LEU A 1 1.993 -2.485 -4.911 1.00 4.21 C ATOM 3 C LEU A 1 3.391 -2.845 -4.418 1.00 2.21 C ATOM 4 O LEU A 1 3.614 -3.936 -3.896 1.00 25.20 O ATOM 5 CB LEU A 1 1.283 -1.613 -3.874 1.00 22.02 C ATOM 6 CG LEU A 1 0.770 -2.336 -2.628 1.00 2.43 C ATOM 7 CD1 LEU A 1 1.105 -1.542 -1.374 1.00 53.45 C ATOM 8 CD2 LEU A 1 -0.730 -2.571 -2.727 1.00 61.34 C ATOM 0 H1 LEU A 1 0.213 -3.427 -5.318 1.00 22.03 H new ATOM 0 H2 LEU A 1 1.569 -4.147 -6.043 1.00 22.03 H new ATOM 0 H3 LEU A 1 1.292 -4.342 -4.379 1.00 22.03 H new ATOM 0 HA LEU A 1 2.089 -1.926 -5.842 1.00 4.21 H new ATOM 0 HB2 LEU A 1 1.970 -0.828 -3.557 1.00 22.02 H new ATOM 0 HB3 LEU A 1 0.439 -1.122 -4.358 1.00 22.02 H new ATOM 0 HG LEU A 1 1.266 -3.305 -2.564 1.00 2.43 H new ATOM 0 HD11 LEU A 1 0.732 -2.072 -0.497 1.00 53.45 H new ATOM 0 HD12 LEU A 1 2.186 -1.425 -1.295 1.00 53.45 H new ATOM 0 HD13 LEU A 1 0.637 -0.559 -1.430 1.00 53.45 H new ATOM 0 HD21 LEU A 1 -1.077 -3.087 -1.832 1.00 61.34 H new ATOM 0 HD22 LEU A 1 -1.243 -1.614 -2.817 1.00 61.34 H new ATOM 0 HD23 LEU A 1 -0.946 -3.182 -3.604 1.00 61.34 H new ATOM 20 N GLY A 2 4.330 -1.918 -4.586 1.00 15.34 N ATOM 21 CA GLY A 2 5.693 -2.156 -4.151 1.00 4.44 C ATOM 22 C GLY A 2 6.417 -0.875 -3.784 1.00 14.04 C ATOM 23 O GLY A 2 6.446 -0.484 -2.617 1.00 33.30 O ATOM 0 H GLY A 2 4.170 -1.007 -5.016 1.00 15.34 H new ATOM 0 HA2 GLY A 2 5.685 -2.824 -3.290 1.00 4.44 H new ATOM 0 HA3 GLY A 2 6.241 -2.665 -4.944 1.00 4.44 H new ATOM 27 N GLN A 3 7.003 -0.221 -4.781 1.00 72.45 N ATOM 28 CA GLN A 3 7.732 1.021 -4.556 1.00 54.33 C ATOM 29 C GLN A 3 8.837 0.825 -3.524 1.00 62.34 C ATOM 30 O GLN A 3 8.630 1.043 -2.331 1.00 64.20 O ATOM 31 CB GLN A 3 6.775 2.121 -4.093 1.00 10.31 C ATOM 32 CG GLN A 3 5.637 2.387 -5.065 1.00 52.10 C ATOM 33 CD GLN A 3 4.560 3.275 -4.474 1.00 34.13 C ATOM 34 OE1 GLN A 3 4.852 4.309 -3.872 1.00 60.41 O ATOM 35 NE2 GLN A 3 3.304 2.876 -4.642 1.00 65.53 N ATOM 0 H GLN A 3 6.987 -0.531 -5.753 1.00 72.45 H new ATOM 0 HA GLN A 3 8.190 1.320 -5.499 1.00 54.33 H new ATOM 0 HB2 GLN A 3 6.357 1.844 -3.125 1.00 10.31 H new ATOM 0 HB3 GLN A 3 7.338 3.042 -3.945 1.00 10.31 H new ATOM 0 HG2 GLN A 3 6.035 2.855 -5.965 1.00 52.10 H new ATOM 0 HG3 GLN A 3 5.194 1.438 -5.368 1.00 52.10 H new ATOM 0 HE21 GLN A 3 3.107 2.012 -5.147 1.00 65.53 H new ATOM 0 HE22 GLN A 3 2.537 3.433 -4.266 1.00 65.53 H new ATOM 44 N GLN A 4 10.010 0.411 -3.993 1.00 3.12 N ATOM 45 CA GLN A 4 11.148 0.184 -3.109 1.00 50.24 C ATOM 46 C GLN A 4 11.775 1.506 -2.679 1.00 43.13 C ATOM 47 O GLN A 4 11.978 2.402 -3.498 1.00 4.21 O ATOM 48 CB GLN A 4 12.194 -0.688 -3.805 1.00 25.22 C ATOM 49 CG GLN A 4 12.967 0.039 -4.893 1.00 51.34 C ATOM 50 CD GLN A 4 13.522 -0.902 -5.943 1.00 64.55 C ATOM 51 OE1 GLN A 4 12.776 -1.470 -6.742 1.00 24.43 O ATOM 52 NE2 GLN A 4 14.839 -1.073 -5.949 1.00 23.23 N ATOM 0 H GLN A 4 10.197 0.226 -4.978 1.00 3.12 H new ATOM 0 HA GLN A 4 10.788 -0.333 -2.219 1.00 50.24 H new ATOM 0 HB2 GLN A 4 12.896 -1.062 -3.060 1.00 25.22 H new ATOM 0 HB3 GLN A 4 11.699 -1.556 -4.241 1.00 25.22 H new ATOM 0 HG2 GLN A 4 12.313 0.767 -5.373 1.00 51.34 H new ATOM 0 HG3 GLN A 4 13.787 0.596 -4.440 1.00 51.34 H new ATOM 0 HE21 GLN A 4 15.420 -0.583 -5.269 1.00 23.23 H new ATOM 0 HE22 GLN A 4 15.269 -1.695 -6.634 1.00 23.23 H new ATOM 61 N GLN A 5 12.079 1.620 -1.390 1.00 62.44 N ATOM 62 CA GLN A 5 12.682 2.833 -0.852 1.00 45.02 C ATOM 63 C GLN A 5 14.166 2.904 -1.200 1.00 54.23 C ATOM 64 O GLN A 5 14.800 1.902 -1.530 1.00 33.41 O ATOM 65 CB GLN A 5 12.499 2.889 0.665 1.00 4.14 C ATOM 66 CG GLN A 5 11.369 3.804 1.109 1.00 61.05 C ATOM 67 CD GLN A 5 10.766 3.386 2.435 1.00 75.32 C ATOM 68 OE1 GLN A 5 11.472 2.934 3.337 1.00 51.34 O ATOM 69 NE2 GLN A 5 9.452 3.534 2.561 1.00 50.12 N ATOM 0 H GLN A 5 11.917 0.887 -0.699 1.00 62.44 H new ATOM 0 HA GLN A 5 12.180 3.689 -1.303 1.00 45.02 H new ATOM 0 HB2 GLN A 5 12.307 1.882 1.037 1.00 4.14 H new ATOM 0 HB3 GLN A 5 13.429 3.226 1.122 1.00 4.14 H new ATOM 0 HG2 GLN A 5 11.744 4.824 1.190 1.00 61.05 H new ATOM 0 HG3 GLN A 5 10.591 3.810 0.346 1.00 61.05 H new ATOM 0 HE21 GLN A 5 8.905 3.913 1.788 1.00 50.12 H new ATOM 0 HE22 GLN A 5 8.990 3.269 3.431 1.00 50.12 H new ATOM 78 N PRO A 6 14.734 4.117 -1.127 1.00 33.05 N ATOM 79 CA PRO A 6 16.149 4.348 -1.430 1.00 61.11 C ATOM 80 C PRO A 6 17.074 3.743 -0.379 1.00 74.00 C ATOM 81 O PRO A 6 17.419 4.394 0.606 1.00 13.43 O ATOM 82 CB PRO A 6 16.267 5.874 -1.431 1.00 42.04 C ATOM 83 CG PRO A 6 15.159 6.341 -0.552 1.00 21.53 C ATOM 84 CD PRO A 6 14.038 5.356 -0.741 1.00 2.25 C ATOM 0 HA PRO A 6 16.445 3.883 -2.370 1.00 61.11 H new ATOM 0 HB2 PRO A 6 17.236 6.196 -1.051 1.00 42.04 H new ATOM 0 HB3 PRO A 6 16.170 6.278 -2.439 1.00 42.04 H new ATOM 0 HG2 PRO A 6 15.476 6.376 0.490 1.00 21.53 H new ATOM 0 HG3 PRO A 6 14.843 7.348 -0.824 1.00 21.53 H new ATOM 0 HD2 PRO A 6 13.460 5.224 0.174 1.00 2.25 H new ATOM 0 HD3 PRO A 6 13.342 5.683 -1.513 1.00 2.25 H new ATOM 92 N ALA A 7 17.471 2.494 -0.596 1.00 65.32 N ATOM 93 CA ALA A 7 18.358 1.802 0.331 1.00 1.24 C ATOM 94 C ALA A 7 19.332 0.895 -0.413 1.00 41.31 C ATOM 95 O ALA A 7 19.209 -0.330 -0.403 1.00 54.43 O ATOM 96 CB ALA A 7 17.547 0.997 1.336 1.00 40.21 C ATOM 0 H ALA A 7 17.192 1.940 -1.406 1.00 65.32 H new ATOM 0 HA ALA A 7 18.939 2.553 0.867 1.00 1.24 H new ATOM 0 HB1 ALA A 7 18.222 0.485 2.022 1.00 40.21 H new ATOM 0 HB2 ALA A 7 16.897 1.667 1.899 1.00 40.21 H new ATOM 0 HB3 ALA A 7 16.940 0.261 0.808 1.00 40.21 H new ATOM 102 N PRO A 8 20.324 1.508 -1.075 1.00 44.43 N ATOM 103 CA PRO A 8 21.339 0.775 -1.838 1.00 31.43 C ATOM 104 C PRO A 8 22.290 -0.005 -0.936 1.00 42.13 C ATOM 105 O PRO A 8 22.324 0.182 0.280 1.00 32.42 O ATOM 106 CB PRO A 8 22.092 1.880 -2.581 1.00 44.33 C ATOM 107 CG PRO A 8 21.898 3.099 -1.746 1.00 60.33 C ATOM 108 CD PRO A 8 20.533 2.965 -1.130 1.00 52.13 C ATOM 0 HA PRO A 8 20.894 0.028 -2.496 1.00 31.43 H new ATOM 0 HB2 PRO A 8 23.149 1.637 -2.686 1.00 44.33 H new ATOM 0 HB3 PRO A 8 21.696 2.022 -3.586 1.00 44.33 H new ATOM 0 HG2 PRO A 8 22.668 3.172 -0.978 1.00 60.33 H new ATOM 0 HG3 PRO A 8 21.966 4.002 -2.352 1.00 60.33 H new ATOM 0 HD2 PRO A 8 20.494 3.414 -0.138 1.00 52.13 H new ATOM 0 HD3 PRO A 8 19.770 3.458 -1.733 1.00 52.13 H new ATOM 116 N PRO A 9 23.083 -0.900 -1.544 1.00 42.44 N ATOM 117 CA PRO A 9 24.051 -1.725 -0.815 1.00 13.30 C ATOM 118 C PRO A 9 25.220 -0.907 -0.277 1.00 23.50 C ATOM 119 O PRO A 9 25.716 -0.002 -0.947 1.00 13.21 O ATOM 120 CB PRO A 9 24.535 -2.721 -1.871 1.00 44.45 C ATOM 121 CG PRO A 9 24.322 -2.027 -3.172 1.00 42.43 C ATOM 122 CD PRO A 9 23.097 -1.174 -2.991 1.00 73.31 C ATOM 0 HA PRO A 9 23.607 -2.196 0.062 1.00 13.30 H new ATOM 0 HB2 PRO A 9 25.585 -2.974 -1.725 1.00 44.45 H new ATOM 0 HB3 PRO A 9 23.973 -3.653 -1.823 1.00 44.45 H new ATOM 0 HG2 PRO A 9 25.186 -1.417 -3.435 1.00 42.43 H new ATOM 0 HG3 PRO A 9 24.181 -2.746 -3.979 1.00 42.43 H new ATOM 0 HD2 PRO A 9 23.158 -0.255 -3.574 1.00 73.31 H new ATOM 0 HD3 PRO A 9 22.194 -1.695 -3.310 1.00 73.31 H new ATOM 130 N GLN A 10 25.656 -1.234 0.935 1.00 3.04 N ATOM 131 CA GLN A 10 26.768 -0.529 1.562 1.00 10.04 C ATOM 132 C GLN A 10 28.093 -1.217 1.253 1.00 62.52 C ATOM 133 O GLN A 10 28.117 -2.361 0.798 1.00 42.30 O ATOM 134 CB GLN A 10 26.561 -0.451 3.076 1.00 25.10 C ATOM 135 CG GLN A 10 26.707 0.954 3.638 1.00 31.34 C ATOM 136 CD GLN A 10 27.620 1.007 4.848 1.00 72.44 C ATOM 137 OE1 GLN A 10 28.735 0.485 4.821 1.00 33.55 O ATOM 138 NE2 GLN A 10 27.151 1.640 5.917 1.00 72.45 N ATOM 0 H GLN A 10 25.257 -1.982 1.502 1.00 3.04 H new ATOM 0 HA GLN A 10 26.801 0.481 1.154 1.00 10.04 H new ATOM 0 HB2 GLN A 10 25.568 -0.829 3.319 1.00 25.10 H new ATOM 0 HB3 GLN A 10 27.280 -1.106 3.567 1.00 25.10 H new ATOM 0 HG2 GLN A 10 27.099 1.612 2.863 1.00 31.34 H new ATOM 0 HG3 GLN A 10 25.724 1.335 3.913 1.00 31.34 H new ATOM 0 HE21 GLN A 10 26.221 2.058 5.895 1.00 72.45 H new ATOM 0 HE22 GLN A 10 27.721 1.708 6.760 1.00 72.45 H new ATOM 147 N GLN A 11 29.193 -0.514 1.502 1.00 14.52 N ATOM 148 CA GLN A 11 30.521 -1.058 1.249 1.00 44.43 C ATOM 149 C GLN A 11 31.503 -0.624 2.332 1.00 1.22 C ATOM 150 O GLN A 11 31.277 0.346 3.057 1.00 62.23 O ATOM 151 CB GLN A 11 31.026 -0.608 -0.123 1.00 44.04 C ATOM 152 CG GLN A 11 30.657 -1.560 -1.250 1.00 10.15 C ATOM 153 CD GLN A 11 30.211 -0.835 -2.504 1.00 11.21 C ATOM 154 OE1 GLN A 11 30.994 -0.125 -3.136 1.00 73.12 O ATOM 155 NE2 GLN A 11 28.947 -1.010 -2.871 1.00 51.23 N ATOM 0 H GLN A 11 29.190 0.434 1.879 1.00 14.52 H new ATOM 0 HA GLN A 11 30.449 -2.146 1.264 1.00 44.43 H new ATOM 0 HB2 GLN A 11 30.620 0.379 -0.345 1.00 44.04 H new ATOM 0 HB3 GLN A 11 32.111 -0.505 -0.086 1.00 44.04 H new ATOM 0 HG2 GLN A 11 31.516 -2.189 -1.485 1.00 10.15 H new ATOM 0 HG3 GLN A 11 29.859 -2.222 -0.914 1.00 10.15 H new ATOM 0 HE21 GLN A 11 28.333 -1.607 -2.317 1.00 51.23 H new ATOM 0 HE22 GLN A 11 28.590 -0.547 -3.707 1.00 51.23 H new ATOM 164 N PRO A 12 32.620 -1.358 2.448 1.00 51.42 N ATOM 165 CA PRO A 12 33.659 -1.067 3.441 1.00 73.25 C ATOM 166 C PRO A 12 34.418 0.217 3.126 1.00 10.33 C ATOM 167 O PRO A 12 34.103 0.916 2.162 1.00 24.15 O ATOM 168 CB PRO A 12 34.591 -2.277 3.342 1.00 21.25 C ATOM 169 CG PRO A 12 34.394 -2.796 1.960 1.00 21.31 C ATOM 170 CD PRO A 12 32.955 -2.527 1.618 1.00 52.12 C ATOM 0 HA PRO A 12 33.241 -0.913 4.436 1.00 73.25 H new ATOM 0 HB2 PRO A 12 35.629 -1.992 3.513 1.00 21.25 H new ATOM 0 HB3 PRO A 12 34.340 -3.032 4.088 1.00 21.25 H new ATOM 0 HG2 PRO A 12 35.062 -2.298 1.257 1.00 21.31 H new ATOM 0 HG3 PRO A 12 34.615 -3.862 1.908 1.00 21.31 H new ATOM 0 HD2 PRO A 12 32.827 -2.316 0.556 1.00 52.12 H new ATOM 0 HD3 PRO A 12 32.320 -3.381 1.852 1.00 52.12 H new ATOM 178 N TYR A 13 35.419 0.523 3.945 1.00 73.43 N ATOM 179 CA TYR A 13 36.222 1.725 3.755 1.00 72.32 C ATOM 180 C TYR A 13 37.504 1.408 2.992 1.00 43.03 C ATOM 181 O TYR A 13 37.954 2.195 2.161 1.00 41.41 O ATOM 182 CB TYR A 13 36.562 2.355 5.106 1.00 13.14 C ATOM 183 CG TYR A 13 35.547 3.376 5.571 1.00 63.42 C ATOM 184 CD1 TYR A 13 34.929 3.255 6.810 1.00 42.45 C ATOM 185 CD2 TYR A 13 35.206 4.459 4.771 1.00 41.10 C ATOM 186 CE1 TYR A 13 34.001 4.185 7.238 1.00 62.11 C ATOM 187 CE2 TYR A 13 34.280 5.394 5.192 1.00 44.12 C ATOM 188 CZ TYR A 13 33.681 5.253 6.426 1.00 74.42 C ATOM 189 OH TYR A 13 32.757 6.181 6.848 1.00 51.11 O ATOM 0 H TYR A 13 35.693 -0.045 4.747 1.00 73.43 H new ATOM 0 HA TYR A 13 35.637 2.433 3.168 1.00 72.32 H new ATOM 0 HB2 TYR A 13 36.642 1.567 5.855 1.00 13.14 H new ATOM 0 HB3 TYR A 13 37.540 2.832 5.039 1.00 13.14 H new ATOM 0 HD1 TYR A 13 35.178 2.420 7.449 1.00 42.45 H new ATOM 0 HD2 TYR A 13 35.673 4.572 3.804 1.00 41.10 H new ATOM 0 HE1 TYR A 13 33.529 4.076 8.203 1.00 62.11 H new ATOM 0 HE2 TYR A 13 34.027 6.231 4.558 1.00 44.12 H new ATOM 0 HH TYR A 13 32.647 6.869 6.159 1.00 51.11 H new TER 199 TYR A 13