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= -0.0597 X(o=-0.06,f=-0.34) USER MOD Single : A 5 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.02) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) 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 6.130 0.027 5.380 1.00 42.25 N ATOM 2 CA LEU A 1 6.390 -1.347 5.795 1.00 3.21 C ATOM 3 C LEU A 1 5.127 -2.196 5.691 1.00 2.41 C ATOM 4 O LEU A 1 4.123 -1.914 6.343 1.00 34.31 O ATOM 5 CB LEU A 1 6.921 -1.375 7.230 1.00 53.24 C ATOM 6 CG LEU A 1 7.918 -2.487 7.555 1.00 45.13 C ATOM 7 CD1 LEU A 1 9.331 -1.930 7.636 1.00 1.42 C ATOM 8 CD2 LEU A 1 7.540 -3.179 8.856 1.00 23.11 C ATOM 0 H1 LEU A 1 7.004 0.585 5.459 1.00 42.25 H new ATOM 0 H2 LEU A 1 5.802 0.035 4.393 1.00 42.25 H new ATOM 0 H3 LEU A 1 5.398 0.442 5.991 1.00 42.25 H new ATOM 0 HA LEU A 1 7.143 -1.766 5.127 1.00 3.21 H new ATOM 0 HB2 LEU A 1 7.396 -0.416 7.439 1.00 53.24 H new ATOM 0 HB3 LEU A 1 6.073 -1.465 7.908 1.00 53.24 H new ATOM 0 HG LEU A 1 7.885 -3.224 6.752 1.00 45.13 H new ATOM 0 HD11 LEU A 1 10.027 -2.736 7.868 1.00 1.42 H new ATOM 0 HD12 LEU A 1 9.601 -1.482 6.680 1.00 1.42 H new ATOM 0 HD13 LEU A 1 9.379 -1.172 8.418 1.00 1.42 H new ATOM 0 HD21 LEU A 1 8.261 -3.968 9.071 1.00 23.11 H new ATOM 0 HD22 LEU A 1 7.543 -2.453 9.669 1.00 23.11 H new ATOM 0 HD23 LEU A 1 6.545 -3.613 8.761 1.00 23.11 H new ATOM 20 N GLY A 2 5.187 -3.238 4.867 1.00 13.24 N ATOM 21 CA GLY A 2 4.042 -4.113 4.695 1.00 60.02 C ATOM 22 C GLY A 2 3.875 -4.573 3.260 1.00 22.22 C ATOM 23 O GLY A 2 3.417 -3.813 2.408 1.00 43.22 O ATOM 0 H GLY A 2 6.007 -3.491 4.316 1.00 13.24 H new ATOM 0 HA2 GLY A 2 4.153 -4.983 5.342 1.00 60.02 H new ATOM 0 HA3 GLY A 2 3.139 -3.592 5.014 1.00 60.02 H new ATOM 27 N GLN A 3 4.249 -5.820 2.993 1.00 21.31 N ATOM 28 CA GLN A 3 4.140 -6.379 1.651 1.00 63.03 C ATOM 29 C GLN A 3 5.007 -5.602 0.666 1.00 41.44 C ATOM 30 O GLN A 3 4.495 -4.895 -0.202 1.00 13.23 O ATOM 31 CB GLN A 3 2.683 -6.366 1.187 1.00 51.15 C ATOM 32 CG GLN A 3 1.961 -7.684 1.412 1.00 34.32 C ATOM 33 CD GLN A 3 0.476 -7.594 1.119 1.00 31.11 C ATOM 34 OE1 GLN A 3 0.070 -7.285 -0.002 1.00 4.02 O ATOM 35 NE2 GLN A 3 -0.344 -7.864 2.128 1.00 74.33 N ATOM 0 H GLN A 3 4.630 -6.462 3.688 1.00 21.31 H new ATOM 0 HA GLN A 3 4.494 -7.409 1.684 1.00 63.03 H new ATOM 0 HB2 GLN A 3 2.150 -5.575 1.714 1.00 51.15 H new ATOM 0 HB3 GLN A 3 2.651 -6.120 0.126 1.00 51.15 H new ATOM 0 HG2 GLN A 3 2.407 -8.451 0.778 1.00 34.32 H new ATOM 0 HG3 GLN A 3 2.105 -8.001 2.445 1.00 34.32 H new ATOM 0 HE21 GLN A 3 0.036 -8.116 3.040 1.00 74.33 H new ATOM 0 HE22 GLN A 3 -1.354 -7.820 1.991 1.00 74.33 H new ATOM 44 N GLN A 4 6.322 -5.737 0.807 1.00 73.44 N ATOM 45 CA GLN A 4 7.259 -5.046 -0.071 1.00 30.32 C ATOM 46 C GLN A 4 8.693 -5.484 0.211 1.00 15.23 C ATOM 47 O GLN A 4 9.516 -4.689 0.664 1.00 15.13 O ATOM 48 CB GLN A 4 7.132 -3.532 0.104 1.00 53.14 C ATOM 49 CG GLN A 4 7.875 -2.733 -0.955 1.00 24.05 C ATOM 50 CD GLN A 4 7.109 -1.505 -1.405 1.00 32.05 C ATOM 51 OE1 GLN A 4 5.911 -1.573 -1.680 1.00 74.42 O ATOM 52 NE2 GLN A 4 7.797 -0.372 -1.481 1.00 63.22 N ATOM 0 H GLN A 4 6.762 -6.318 1.520 1.00 73.44 H new ATOM 0 HA GLN A 4 7.014 -5.308 -1.100 1.00 30.32 H new ATOM 0 HB2 GLN A 4 6.077 -3.259 0.080 1.00 53.14 H new ATOM 0 HB3 GLN A 4 7.510 -3.255 1.088 1.00 53.14 H new ATOM 0 HG2 GLN A 4 8.844 -2.427 -0.560 1.00 24.05 H new ATOM 0 HG3 GLN A 4 8.069 -3.372 -1.817 1.00 24.05 H new ATOM 0 HE21 GLN A 4 8.789 -0.361 -1.244 1.00 63.22 H new ATOM 0 HE22 GLN A 4 7.334 0.487 -1.777 1.00 63.22 H new ATOM 61 N GLN A 5 8.983 -6.752 -0.059 1.00 70.24 N ATOM 62 CA GLN A 5 10.317 -7.295 0.167 1.00 43.22 C ATOM 63 C GLN A 5 10.794 -6.996 1.584 1.00 14.44 C ATOM 64 O GLN A 5 11.859 -6.411 1.781 1.00 34.44 O ATOM 65 CB GLN A 5 11.305 -6.717 -0.848 1.00 52.34 C ATOM 66 CG GLN A 5 12.453 -7.655 -1.183 1.00 74.52 C ATOM 67 CD GLN A 5 12.201 -8.459 -2.444 1.00 12.31 C ATOM 68 OE1 GLN A 5 12.231 -9.690 -2.426 1.00 13.40 O ATOM 69 NE2 GLN A 5 11.951 -7.765 -3.548 1.00 55.02 N ATOM 0 H GLN A 5 8.312 -7.423 -0.434 1.00 70.24 H new ATOM 0 HA GLN A 5 10.267 -8.376 0.040 1.00 43.22 H new ATOM 0 HB2 GLN A 5 10.769 -6.471 -1.765 1.00 52.34 H new ATOM 0 HB3 GLN A 5 11.711 -5.785 -0.456 1.00 52.34 H new ATOM 0 HG2 GLN A 5 13.368 -7.075 -1.303 1.00 74.52 H new ATOM 0 HG3 GLN A 5 12.615 -8.337 -0.348 1.00 74.52 H new ATOM 0 HE21 GLN A 5 11.936 -6.746 -3.517 1.00 55.02 H new ATOM 0 HE22 GLN A 5 11.774 -8.251 -4.427 1.00 55.02 H new ATOM 78 N ALA A 6 9.997 -7.400 2.569 1.00 41.34 N ATOM 79 CA ALA A 6 10.338 -7.176 3.968 1.00 62.20 C ATOM 80 C ALA A 6 9.246 -7.707 4.891 1.00 64.23 C ATOM 81 O ALA A 6 8.440 -6.942 5.420 1.00 41.34 O ATOM 82 CB ALA A 6 10.574 -5.695 4.224 1.00 52.03 C ATOM 0 H ALA A 6 9.111 -7.884 2.423 1.00 41.34 H new ATOM 0 HA ALA A 6 11.257 -7.721 4.184 1.00 62.20 H new ATOM 0 HB1 ALA A 6 10.828 -5.543 5.273 1.00 52.03 H new ATOM 0 HB2 ALA A 6 11.394 -5.344 3.598 1.00 52.03 H new ATOM 0 HB3 ALA A 6 9.669 -5.136 3.985 1.00 52.03 H new ATOM 88 N PHE A 7 9.226 -9.022 5.079 1.00 33.55 N ATOM 89 CA PHE A 7 8.231 -9.656 5.937 1.00 22.14 C ATOM 90 C PHE A 7 8.190 -8.987 7.308 1.00 22.23 C ATOM 91 O PHE A 7 9.152 -8.357 7.749 1.00 61.42 O ATOM 92 CB PHE A 7 8.537 -11.147 6.094 1.00 63.12 C ATOM 93 CG PHE A 7 9.617 -11.435 7.098 1.00 73.32 C ATOM 94 CD1 PHE A 7 9.356 -12.220 8.209 1.00 14.04 C ATOM 95 CD2 PHE A 7 10.892 -10.921 6.930 1.00 64.10 C ATOM 96 CE1 PHE A 7 10.347 -12.487 9.135 1.00 33.50 C ATOM 97 CE2 PHE A 7 11.887 -11.186 7.852 1.00 45.41 C ATOM 98 CZ PHE A 7 11.614 -11.969 8.956 1.00 0.44 C ATOM 0 H PHE A 7 9.887 -9.669 4.649 1.00 33.55 H new ATOM 0 HA PHE A 7 7.255 -9.540 5.466 1.00 22.14 H new ATOM 0 HB2 PHE A 7 7.627 -11.667 6.392 1.00 63.12 H new ATOM 0 HB3 PHE A 7 8.834 -11.553 5.127 1.00 63.12 H new ATOM 0 HD1 PHE A 7 8.367 -12.628 8.353 1.00 14.04 H new ATOM 0 HD2 PHE A 7 11.111 -10.307 6.069 1.00 64.10 H new ATOM 0 HE1 PHE A 7 10.130 -13.100 9.997 1.00 33.50 H new ATOM 0 HE2 PHE A 7 12.878 -10.781 7.709 1.00 45.41 H new ATOM 0 HZ PHE A 7 12.390 -12.176 9.678 1.00 0.44 H new ATOM 108 N PRO A 8 7.049 -9.126 8.000 1.00 43.22 N ATOM 109 CA PRO A 8 6.854 -8.542 9.330 1.00 23.44 C ATOM 110 C PRO A 8 7.699 -9.233 10.396 1.00 74.43 C ATOM 111 O PRO A 8 8.270 -10.301 10.173 1.00 30.13 O ATOM 112 CB PRO A 8 5.364 -8.766 9.601 1.00 63.12 C ATOM 113 CG PRO A 8 5.001 -9.945 8.766 1.00 74.01 C ATOM 114 CD PRO A 8 5.862 -9.863 7.536 1.00 30.11 C ATOM 0 HA PRO A 8 7.155 -7.495 9.363 1.00 23.44 H new ATOM 0 HB2 PRO A 8 5.178 -8.957 10.658 1.00 63.12 H new ATOM 0 HB3 PRO A 8 4.776 -7.890 9.327 1.00 63.12 H new ATOM 0 HG2 PRO A 8 5.179 -10.875 9.306 1.00 74.01 H new ATOM 0 HG3 PRO A 8 3.943 -9.926 8.504 1.00 74.01 H new ATOM 0 HD2 PRO A 8 6.124 -10.853 7.162 1.00 30.11 H new ATOM 0 HD3 PRO A 8 5.356 -9.340 6.725 1.00 30.11 H new ATOM 122 N PRO A 9 7.780 -8.612 11.582 1.00 64.52 N ATOM 123 CA PRO A 9 8.552 -9.151 12.706 1.00 63.13 C ATOM 124 C PRO A 9 7.918 -10.406 13.296 1.00 42.10 C ATOM 125 O PRO A 9 6.712 -10.447 13.538 1.00 62.35 O ATOM 126 CB PRO A 9 8.534 -8.011 13.727 1.00 33.33 C ATOM 127 CG PRO A 9 7.303 -7.236 13.407 1.00 12.40 C ATOM 128 CD PRO A 9 7.125 -7.337 11.917 1.00 22.13 C ATOM 0 HA PRO A 9 9.554 -9.455 12.404 1.00 63.13 H new ATOM 0 HB2 PRO A 9 8.507 -8.394 14.747 1.00 33.33 H new ATOM 0 HB3 PRO A 9 9.426 -7.390 13.643 1.00 33.33 H new ATOM 0 HG2 PRO A 9 6.438 -7.643 13.932 1.00 12.40 H new ATOM 0 HG3 PRO A 9 7.405 -6.196 13.718 1.00 12.40 H new ATOM 0 HD2 PRO A 9 6.071 -7.341 11.637 1.00 22.13 H new ATOM 0 HD3 PRO A 9 7.590 -6.498 11.399 1.00 22.13 H new ATOM 136 N GLN A 10 8.739 -11.426 13.526 1.00 53.11 N ATOM 137 CA GLN A 10 8.256 -12.682 14.088 1.00 44.10 C ATOM 138 C GLN A 10 9.400 -13.676 14.261 1.00 4.40 C ATOM 139 O GLN A 10 9.698 -14.456 13.357 1.00 4.22 O ATOM 140 CB GLN A 10 7.173 -13.284 13.191 1.00 4.10 C ATOM 141 CG GLN A 10 6.802 -14.711 13.560 1.00 70.11 C ATOM 142 CD GLN A 10 5.397 -15.079 13.126 1.00 32.12 C ATOM 143 OE1 GLN A 10 4.571 -15.492 13.941 1.00 1.33 O ATOM 144 NE2 GLN A 10 5.117 -14.931 11.837 1.00 61.25 N ATOM 0 H GLN A 10 9.740 -11.407 13.332 1.00 53.11 H new ATOM 0 HA GLN A 10 7.830 -12.472 15.069 1.00 44.10 H new ATOM 0 HB2 GLN A 10 6.281 -12.660 13.244 1.00 4.10 H new ATOM 0 HB3 GLN A 10 7.516 -13.262 12.157 1.00 4.10 H new ATOM 0 HG2 GLN A 10 7.512 -15.398 13.099 1.00 70.11 H new ATOM 0 HG3 GLN A 10 6.890 -14.838 14.639 1.00 70.11 H new ATOM 0 HE21 GLN A 10 5.832 -14.586 11.196 1.00 61.25 H new ATOM 0 HE22 GLN A 10 4.187 -15.163 11.487 1.00 61.25 H new ATOM 153 N GLN A 11 10.037 -13.640 15.427 1.00 30.42 N ATOM 154 CA GLN A 11 11.149 -14.538 15.717 1.00 0.33 C ATOM 155 C GLN A 11 10.657 -15.967 15.920 1.00 53.04 C ATOM 156 O GLN A 11 9.480 -16.212 16.185 1.00 32.33 O ATOM 157 CB GLN A 11 11.903 -14.064 16.961 1.00 34.45 C ATOM 158 CG GLN A 11 13.240 -13.412 16.651 1.00 10.31 C ATOM 159 CD GLN A 11 13.211 -11.907 16.833 1.00 41.10 C ATOM 160 OE1 GLN A 11 13.128 -11.154 15.862 1.00 32.21 O ATOM 161 NE2 GLN A 11 13.280 -11.460 18.081 1.00 12.24 N ATOM 0 H GLN A 11 9.803 -13.000 16.185 1.00 30.42 H new ATOM 0 HA GLN A 11 11.826 -14.525 14.863 1.00 0.33 H new ATOM 0 HB2 GLN A 11 11.280 -13.354 17.505 1.00 34.45 H new ATOM 0 HB3 GLN A 11 12.068 -14.915 17.622 1.00 34.45 H new ATOM 0 HG2 GLN A 11 14.006 -13.838 17.298 1.00 10.31 H new ATOM 0 HG3 GLN A 11 13.524 -13.645 15.625 1.00 10.31 H new ATOM 0 HE21 GLN A 11 13.348 -12.120 18.856 1.00 12.24 H new ATOM 0 HE22 GLN A 11 13.265 -10.457 18.265 1.00 12.24 H new ATOM 170 N PRO A 12 11.577 -16.934 15.791 1.00 21.10 N ATOM 171 CA PRO A 12 11.260 -18.356 15.956 1.00 52.21 C ATOM 172 C PRO A 12 10.942 -18.715 17.403 1.00 5.15 C ATOM 173 O PRO A 12 11.526 -18.158 18.334 1.00 62.04 O ATOM 174 CB PRO A 12 12.540 -19.060 15.498 1.00 34.24 C ATOM 175 CG PRO A 12 13.622 -18.061 15.720 1.00 51.33 C ATOM 176 CD PRO A 12 12.999 -16.714 15.475 1.00 35.34 C ATOM 0 HA PRO A 12 10.373 -18.644 15.391 1.00 52.21 H new ATOM 0 HB2 PRO A 12 12.718 -19.970 16.071 1.00 34.24 H new ATOM 0 HB3 PRO A 12 12.478 -19.350 14.449 1.00 34.24 H new ATOM 0 HG2 PRO A 12 14.015 -18.130 16.734 1.00 51.33 H new ATOM 0 HG3 PRO A 12 14.458 -18.234 15.042 1.00 51.33 H new ATOM 0 HD2 PRO A 12 13.438 -15.946 16.112 1.00 35.34 H new ATOM 0 HD3 PRO A 12 13.136 -16.389 14.444 1.00 35.34 H new ATOM 184 N TYR A 13 10.015 -19.648 17.587 1.00 62.02 N ATOM 185 CA TYR A 13 9.619 -20.080 18.922 1.00 40.10 C ATOM 186 C TYR A 13 9.915 -21.563 19.125 1.00 1.31 C ATOM 187 O TYR A 13 10.135 -22.299 18.165 1.00 53.12 O ATOM 188 CB TYR A 13 8.130 -19.810 19.147 1.00 24.13 C ATOM 189 CG TYR A 13 7.799 -19.387 20.561 1.00 72.04 C ATOM 190 CD1 TYR A 13 7.856 -20.296 21.610 1.00 3.21 C ATOM 191 CD2 TYR A 13 7.427 -18.079 20.846 1.00 23.13 C ATOM 192 CE1 TYR A 13 7.554 -19.914 22.903 1.00 74.11 C ATOM 193 CE2 TYR A 13 7.124 -17.688 22.136 1.00 23.21 C ATOM 194 CZ TYR A 13 7.189 -18.609 23.161 1.00 73.22 C ATOM 195 OH TYR A 13 6.886 -18.224 24.447 1.00 63.12 O ATOM 0 H TYR A 13 9.523 -20.120 16.828 1.00 62.02 H new ATOM 0 HA TYR A 13 10.199 -19.510 19.648 1.00 40.10 H new ATOM 0 HB2 TYR A 13 7.802 -19.032 18.458 1.00 24.13 H new ATOM 0 HB3 TYR A 13 7.565 -20.710 18.904 1.00 24.13 H new ATOM 0 HD1 TYR A 13 8.141 -21.319 21.411 1.00 3.21 H new ATOM 0 HD2 TYR A 13 7.374 -17.356 20.046 1.00 23.13 H new ATOM 0 HE1 TYR A 13 7.603 -20.633 23.707 1.00 74.11 H new ATOM 0 HE2 TYR A 13 6.838 -16.667 22.341 1.00 23.21 H new ATOM 0 HH TYR A 13 6.650 -17.273 24.457 1.00 63.12 H new TER 205 TYR A 13