USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 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+ 167:sc= 0 (180deg=-0.00985) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc=-4.14e-05 K(o=-4.1e-05,f=-1.2) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.168 K(o=-0.17,f=-2!) USER MOD Single : A 11 GLN : amide:sc= -0.205 K(o=-0.21,f=-1.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.456 -1.830 3.576 1.00 2.01 N ATOM 2 CA LEU A 1 2.203 -3.080 3.493 1.00 62.33 C ATOM 3 C LEU A 1 1.977 -3.761 2.146 1.00 3.24 C ATOM 4 O LEU A 1 0.882 -4.241 1.858 1.00 12.30 O ATOM 5 CB LEU A 1 1.792 -4.020 4.627 1.00 14.15 C ATOM 6 CG LEU A 1 2.752 -4.100 5.814 1.00 24.23 C ATOM 7 CD1 LEU A 1 2.510 -2.948 6.777 1.00 54.25 C ATOM 8 CD2 LEU A 1 2.606 -5.435 6.530 1.00 75.00 C ATOM 0 H1 LEU A 1 1.444 -1.498 4.561 1.00 2.01 H new ATOM 0 H2 LEU A 1 1.910 -1.114 2.974 1.00 2.01 H new ATOM 0 H3 LEU A 1 0.480 -1.986 3.251 1.00 2.01 H new ATOM 0 HA LEU A 1 3.264 -2.847 3.589 1.00 62.33 H new ATOM 0 HB2 LEU A 1 0.815 -3.707 4.996 1.00 14.15 H new ATOM 0 HB3 LEU A 1 1.671 -5.022 4.215 1.00 14.15 H new ATOM 0 HG LEU A 1 3.771 -4.022 5.436 1.00 24.23 H new ATOM 0 HD11 LEU A 1 3.203 -3.023 7.615 1.00 54.25 H new ATOM 0 HD12 LEU A 1 2.667 -2.002 6.259 1.00 54.25 H new ATOM 0 HD13 LEU A 1 1.486 -2.993 7.148 1.00 54.25 H new ATOM 0 HD21 LEU A 1 3.297 -5.474 7.372 1.00 75.00 H new ATOM 0 HD22 LEU A 1 1.584 -5.543 6.894 1.00 75.00 H new ATOM 0 HD23 LEU A 1 2.832 -6.246 5.838 1.00 75.00 H new ATOM 20 N GLY A 2 3.023 -3.800 1.326 1.00 71.40 N ATOM 21 CA GLY A 2 2.918 -4.426 0.021 1.00 65.22 C ATOM 22 C GLY A 2 4.245 -4.975 -0.467 1.00 13.21 C ATOM 23 O GLY A 2 4.641 -4.734 -1.607 1.00 20.02 O ATOM 0 H GLY A 2 3.940 -3.410 1.542 1.00 71.40 H new ATOM 0 HA2 GLY A 2 2.189 -5.235 0.067 1.00 65.22 H new ATOM 0 HA3 GLY A 2 2.543 -3.698 -0.699 1.00 65.22 H new ATOM 27 N GLN A 3 4.932 -5.713 0.399 1.00 44.43 N ATOM 28 CA GLN A 3 6.223 -6.294 0.050 1.00 60.44 C ATOM 29 C GLN A 3 7.241 -5.206 -0.274 1.00 2.14 C ATOM 30 O GLN A 3 7.643 -5.042 -1.425 1.00 51.12 O ATOM 31 CB GLN A 3 6.074 -7.240 -1.143 1.00 71.42 C ATOM 32 CG GLN A 3 5.919 -8.700 -0.747 1.00 11.33 C ATOM 33 CD GLN A 3 5.588 -9.593 -1.926 1.00 51.21 C ATOM 34 OE1 GLN A 3 4.422 -9.763 -2.283 1.00 14.22 O ATOM 35 NE2 GLN A 3 6.615 -10.170 -2.539 1.00 0.50 N ATOM 0 H GLN A 3 4.617 -5.923 1.346 1.00 44.43 H new ATOM 0 HA GLN A 3 6.583 -6.858 0.910 1.00 60.44 H new ATOM 0 HB2 GLN A 3 5.207 -6.937 -1.730 1.00 71.42 H new ATOM 0 HB3 GLN A 3 6.947 -7.138 -1.788 1.00 71.42 H new ATOM 0 HG2 GLN A 3 6.842 -9.046 -0.282 1.00 11.33 H new ATOM 0 HG3 GLN A 3 5.132 -8.788 0.002 1.00 11.33 H new ATOM 0 HE21 GLN A 3 7.566 -10.001 -2.210 1.00 0.50 H new ATOM 0 HE22 GLN A 3 6.453 -10.782 -3.339 1.00 0.50 H new ATOM 44 N GLN A 4 7.654 -4.465 0.750 1.00 35.31 N ATOM 45 CA GLN A 4 8.624 -3.392 0.574 1.00 42.34 C ATOM 46 C GLN A 4 9.031 -2.799 1.919 1.00 53.24 C ATOM 47 O GLN A 4 8.646 -1.679 2.255 1.00 33.41 O ATOM 48 CB GLN A 4 8.048 -2.297 -0.326 1.00 72.33 C ATOM 49 CG GLN A 4 9.078 -1.274 -0.776 1.00 61.11 C ATOM 50 CD GLN A 4 8.446 0.010 -1.275 1.00 11.43 C ATOM 51 OE1 GLN A 4 7.223 0.115 -1.377 1.00 43.12 O ATOM 52 NE2 GLN A 4 9.278 0.997 -1.588 1.00 14.12 N ATOM 0 H GLN A 4 7.331 -4.589 1.710 1.00 35.31 H new ATOM 0 HA GLN A 4 9.511 -3.813 0.100 1.00 42.34 H new ATOM 0 HB2 GLN A 4 7.600 -2.760 -1.205 1.00 72.33 H new ATOM 0 HB3 GLN A 4 7.248 -1.784 0.207 1.00 72.33 H new ATOM 0 HG2 GLN A 4 9.746 -1.047 0.055 1.00 61.11 H new ATOM 0 HG3 GLN A 4 9.690 -1.705 -1.568 1.00 61.11 H new ATOM 0 HE21 GLN A 4 10.285 0.866 -1.488 1.00 14.12 H new ATOM 0 HE22 GLN A 4 8.910 1.885 -1.928 1.00 14.12 H new ATOM 61 N GLN A 5 9.810 -3.557 2.683 1.00 61.12 N ATOM 62 CA GLN A 5 10.267 -3.106 3.992 1.00 64.12 C ATOM 63 C GLN A 5 11.133 -4.168 4.662 1.00 35.30 C ATOM 64 O GLN A 5 12.100 -3.850 5.353 1.00 53.31 O ATOM 65 CB GLN A 5 9.072 -2.767 4.884 1.00 21.42 C ATOM 66 CG GLN A 5 9.155 -1.387 5.515 1.00 43.45 C ATOM 67 CD GLN A 5 7.861 -0.608 5.388 1.00 74.21 C ATOM 68 OE1 GLN A 5 7.719 0.246 4.512 1.00 4.03 O ATOM 69 NE2 GLN A 5 6.906 -0.900 6.264 1.00 41.12 N ATOM 0 H GLN A 5 10.138 -4.486 2.418 1.00 61.12 H new ATOM 0 HA GLN A 5 10.870 -2.209 3.849 1.00 64.12 H new ATOM 0 HB2 GLN A 5 8.158 -2.833 4.293 1.00 21.42 H new ATOM 0 HB3 GLN A 5 8.995 -3.514 5.674 1.00 21.42 H new ATOM 0 HG2 GLN A 5 9.411 -1.489 6.570 1.00 43.45 H new ATOM 0 HG3 GLN A 5 9.961 -0.824 5.044 1.00 43.45 H new ATOM 0 HE21 GLN A 5 7.066 -1.615 6.974 1.00 41.12 H new ATOM 0 HE22 GLN A 5 6.013 -0.409 6.227 1.00 41.12 H new ATOM 78 N ALA A 6 10.777 -5.432 4.453 1.00 3.22 N ATOM 79 CA ALA A 6 11.522 -6.541 5.036 1.00 62.02 C ATOM 80 C ALA A 6 11.448 -6.512 6.559 1.00 64.24 C ATOM 81 O ALA A 6 12.419 -6.163 7.231 1.00 50.53 O ATOM 82 CB ALA A 6 12.972 -6.503 4.575 1.00 73.21 C ATOM 0 H ALA A 6 9.978 -5.713 3.885 1.00 3.22 H new ATOM 0 HA ALA A 6 11.068 -7.471 4.694 1.00 62.02 H new ATOM 0 HB1 ALA A 6 13.517 -7.337 5.018 1.00 73.21 H new ATOM 0 HB2 ALA A 6 13.011 -6.581 3.488 1.00 73.21 H new ATOM 0 HB3 ALA A 6 13.429 -5.564 4.888 1.00 73.21 H new ATOM 88 N PHE A 7 10.291 -6.881 7.097 1.00 20.14 N ATOM 89 CA PHE A 7 10.090 -6.896 8.542 1.00 42.23 C ATOM 90 C PHE A 7 11.199 -7.680 9.237 1.00 4.31 C ATOM 91 O PHE A 7 11.856 -8.535 8.643 1.00 43.21 O ATOM 92 CB PHE A 7 8.729 -7.505 8.883 1.00 73.25 C ATOM 93 CG PHE A 7 8.718 -9.007 8.847 1.00 42.35 C ATOM 94 CD1 PHE A 7 8.365 -9.737 9.969 1.00 33.44 C ATOM 95 CD2 PHE A 7 9.062 -9.688 7.690 1.00 43.52 C ATOM 96 CE1 PHE A 7 8.354 -11.119 9.940 1.00 75.24 C ATOM 97 CE2 PHE A 7 9.053 -11.069 7.654 1.00 75.11 C ATOM 98 CZ PHE A 7 8.699 -11.786 8.780 1.00 10.24 C ATOM 0 H PHE A 7 9.478 -7.174 6.555 1.00 20.14 H new ATOM 0 HA PHE A 7 10.119 -5.866 8.898 1.00 42.23 H new ATOM 0 HB2 PHE A 7 8.429 -7.171 9.876 1.00 73.25 H new ATOM 0 HB3 PHE A 7 7.985 -7.127 8.182 1.00 73.25 H new ATOM 0 HD1 PHE A 7 8.095 -9.220 10.878 1.00 33.44 H new ATOM 0 HD2 PHE A 7 9.340 -9.133 6.806 1.00 43.52 H new ATOM 0 HE1 PHE A 7 8.076 -11.676 10.822 1.00 75.24 H new ATOM 0 HE2 PHE A 7 9.323 -11.588 6.746 1.00 75.11 H new ATOM 0 HZ PHE A 7 8.692 -12.866 8.754 1.00 10.24 H new ATOM 108 N PRO A 8 11.414 -7.382 10.527 1.00 2.12 N ATOM 109 CA PRO A 8 12.443 -8.047 11.332 1.00 2.33 C ATOM 110 C PRO A 8 12.099 -9.503 11.624 1.00 24.33 C ATOM 111 O PRO A 8 10.976 -9.957 11.406 1.00 13.23 O ATOM 112 CB PRO A 8 12.461 -7.232 12.628 1.00 45.42 C ATOM 113 CG PRO A 8 11.101 -6.631 12.716 1.00 2.54 C ATOM 114 CD PRO A 8 10.669 -6.374 11.299 1.00 11.43 C ATOM 0 HA PRO A 8 13.404 -8.079 10.819 1.00 2.33 H new ATOM 0 HB2 PRO A 8 12.671 -7.864 13.491 1.00 45.42 H new ATOM 0 HB3 PRO A 8 13.233 -6.463 12.601 1.00 45.42 H new ATOM 0 HG2 PRO A 8 10.408 -7.306 13.219 1.00 2.54 H new ATOM 0 HG3 PRO A 8 11.120 -5.706 13.292 1.00 2.54 H new ATOM 0 HD2 PRO A 8 9.592 -6.492 11.180 1.00 11.43 H new ATOM 0 HD3 PRO A 8 10.916 -5.361 10.981 1.00 11.43 H new ATOM 122 N PRO A 9 13.088 -10.256 12.130 1.00 40.40 N ATOM 123 CA PRO A 9 12.913 -11.672 12.464 1.00 63.33 C ATOM 124 C PRO A 9 12.008 -11.875 13.673 1.00 34.54 C ATOM 125 O PRO A 9 12.291 -11.376 14.762 1.00 33.41 O ATOM 126 CB PRO A 9 14.336 -12.141 12.776 1.00 25.25 C ATOM 127 CG PRO A 9 15.055 -10.909 13.206 1.00 65.11 C ATOM 128 CD PRO A 9 14.452 -9.781 12.415 1.00 25.04 C ATOM 0 HA PRO A 9 12.435 -12.225 11.656 1.00 63.33 H new ATOM 0 HB2 PRO A 9 14.341 -12.897 13.562 1.00 25.25 H new ATOM 0 HB3 PRO A 9 14.806 -12.589 11.900 1.00 25.25 H new ATOM 0 HG2 PRO A 9 14.937 -10.742 14.277 1.00 65.11 H new ATOM 0 HG3 PRO A 9 16.124 -10.993 13.013 1.00 65.11 H new ATOM 0 HD2 PRO A 9 14.443 -8.851 12.984 1.00 25.04 H new ATOM 0 HD3 PRO A 9 15.010 -9.589 11.499 1.00 25.04 H new ATOM 136 N GLN A 10 10.919 -12.611 13.475 1.00 74.23 N ATOM 137 CA GLN A 10 9.972 -12.879 14.551 1.00 73.44 C ATOM 138 C GLN A 10 8.823 -13.754 14.059 1.00 21.24 C ATOM 139 O GLN A 10 7.797 -13.249 13.605 1.00 62.12 O ATOM 140 CB GLN A 10 9.424 -11.568 15.115 1.00 10.43 C ATOM 141 CG GLN A 10 8.244 -11.755 16.056 1.00 64.44 C ATOM 142 CD GLN A 10 8.066 -10.589 17.008 1.00 74.43 C ATOM 143 OE1 GLN A 10 9.004 -9.835 17.267 1.00 32.32 O ATOM 144 NE2 GLN A 10 6.856 -10.435 17.534 1.00 4.23 N ATOM 0 H GLN A 10 10.671 -13.032 12.580 1.00 74.23 H new ATOM 0 HA GLN A 10 10.500 -13.413 15.341 1.00 73.44 H new ATOM 0 HB2 GLN A 10 10.222 -11.049 15.646 1.00 10.43 H new ATOM 0 HB3 GLN A 10 9.120 -10.926 14.288 1.00 10.43 H new ATOM 0 HG2 GLN A 10 7.334 -11.883 15.470 1.00 64.44 H new ATOM 0 HG3 GLN A 10 8.384 -12.670 16.631 1.00 64.44 H new ATOM 0 HE21 GLN A 10 6.108 -11.084 17.291 1.00 4.23 H new ATOM 0 HE22 GLN A 10 6.675 -9.667 18.181 1.00 4.23 H new ATOM 153 N GLN A 11 9.004 -15.068 14.154 1.00 13.41 N ATOM 154 CA GLN A 11 7.982 -16.012 13.718 1.00 61.11 C ATOM 155 C GLN A 11 7.412 -16.784 14.904 1.00 41.54 C ATOM 156 O GLN A 11 8.039 -16.904 15.956 1.00 21.03 O ATOM 157 CB GLN A 11 8.563 -16.987 12.692 1.00 41.30 C ATOM 158 CG GLN A 11 9.964 -17.468 13.035 1.00 34.03 C ATOM 159 CD GLN A 11 10.197 -18.913 12.641 1.00 20.11 C ATOM 160 OE1 GLN A 11 9.265 -19.716 12.602 1.00 34.41 O ATOM 161 NE2 GLN A 11 11.447 -19.252 12.346 1.00 75.02 N ATOM 0 H GLN A 11 9.848 -15.502 14.528 1.00 13.41 H new ATOM 0 HA GLN A 11 7.174 -15.446 13.254 1.00 61.11 H new ATOM 0 HB2 GLN A 11 7.902 -17.850 12.608 1.00 41.30 H new ATOM 0 HB3 GLN A 11 8.583 -16.504 11.715 1.00 41.30 H new ATOM 0 HG2 GLN A 11 10.695 -16.836 12.531 1.00 34.03 H new ATOM 0 HG3 GLN A 11 10.130 -17.356 14.106 1.00 34.03 H new ATOM 0 HE21 GLN A 11 12.189 -18.554 12.391 1.00 75.02 H new ATOM 0 HE22 GLN A 11 11.665 -20.211 12.074 1.00 75.02 H new ATOM 170 N PRO A 12 6.194 -17.319 14.732 1.00 44.14 N ATOM 171 CA PRO A 12 5.513 -18.088 15.777 1.00 20.20 C ATOM 172 C PRO A 12 6.178 -19.437 16.031 1.00 53.04 C ATOM 173 O PRO A 12 6.628 -20.103 15.098 1.00 3.12 O ATOM 174 CB PRO A 12 4.104 -18.284 15.212 1.00 61.31 C ATOM 175 CG PRO A 12 4.273 -18.196 13.734 1.00 11.34 C ATOM 176 CD PRO A 12 5.389 -17.215 13.503 1.00 1.02 C ATOM 0 HA PRO A 12 5.534 -17.576 16.739 1.00 20.20 H new ATOM 0 HB2 PRO A 12 3.690 -19.248 15.506 1.00 61.31 H new ATOM 0 HB3 PRO A 12 3.420 -17.518 15.579 1.00 61.31 H new ATOM 0 HG2 PRO A 12 4.516 -19.170 13.310 1.00 11.34 H new ATOM 0 HG3 PRO A 12 3.353 -17.861 13.255 1.00 11.34 H new ATOM 0 HD2 PRO A 12 5.972 -17.470 12.618 1.00 1.02 H new ATOM 0 HD3 PRO A 12 5.011 -16.204 13.355 1.00 1.02 H new ATOM 184 N TYR A 13 6.235 -19.834 17.297 1.00 61.12 N ATOM 185 CA TYR A 13 6.847 -21.103 17.673 1.00 72.21 C ATOM 186 C TYR A 13 5.841 -22.245 17.567 1.00 32.32 C ATOM 187 O TYR A 13 4.868 -22.299 18.317 1.00 33.41 O ATOM 188 CB TYR A 13 7.399 -21.025 19.097 1.00 33.03 C ATOM 189 CG TYR A 13 8.690 -21.787 19.289 1.00 64.32 C ATOM 190 CD1 TYR A 13 9.859 -21.384 18.654 1.00 54.42 C ATOM 191 CD2 TYR A 13 8.743 -22.911 20.104 1.00 73.34 C ATOM 192 CE1 TYR A 13 11.041 -22.077 18.825 1.00 21.21 C ATOM 193 CE2 TYR A 13 9.921 -23.610 20.282 1.00 71.10 C ATOM 194 CZ TYR A 13 11.067 -23.189 19.641 1.00 62.45 C ATOM 195 OH TYR A 13 12.242 -23.884 19.814 1.00 5.45 O ATOM 0 H TYR A 13 5.865 -19.296 18.080 1.00 61.12 H new ATOM 0 HA TYR A 13 7.667 -21.300 16.983 1.00 72.21 H new ATOM 0 HB2 TYR A 13 7.562 -19.979 19.358 1.00 33.03 H new ATOM 0 HB3 TYR A 13 6.652 -21.413 19.789 1.00 33.03 H new ATOM 0 HD1 TYR A 13 9.842 -20.513 18.015 1.00 54.42 H new ATOM 0 HD2 TYR A 13 7.847 -23.244 20.607 1.00 73.34 H new ATOM 0 HE1 TYR A 13 11.940 -21.750 18.323 1.00 21.21 H new ATOM 0 HE2 TYR A 13 9.944 -24.481 20.920 1.00 71.10 H new ATOM 0 HH TYR A 13 12.089 -24.639 20.419 1.00 5.45 H new TER 205 TYR A 13