USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= -0.145 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.437 2.668 4.923 1.00 0.00 N ATOM 42 CA PRO A 3 27.859 1.447 4.345 1.00 0.00 C ATOM 43 C PRO A 3 26.424 1.649 3.859 1.00 0.00 C ATOM 44 O PRO A 3 25.540 1.999 4.644 1.00 0.00 O ATOM 45 CB PRO A 3 27.878 0.439 5.503 1.00 0.00 C ATOM 46 CG PRO A 3 28.154 1.237 6.734 1.00 0.00 C ATOM 47 CD PRO A 3 28.929 2.442 6.290 1.00 0.00 C ATOM 0 HA PRO A 3 28.422 1.123 3.469 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.925 -0.084 5.582 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.646 -0.319 5.349 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.225 1.531 7.223 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.724 0.653 7.456 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.742 3.302 6.933 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.003 2.259 6.307 1.00 0.00 H new ATOM 55 N PRO A 4 26.172 1.429 2.555 1.00 0.00 N ATOM 56 CA PRO A 4 24.841 1.585 1.973 1.00 0.00 C ATOM 57 C PRO A 4 23.969 0.342 2.166 1.00 0.00 C ATOM 58 O PRO A 4 24.447 -0.787 2.045 1.00 0.00 O ATOM 59 CB PRO A 4 25.143 1.805 0.495 1.00 0.00 C ATOM 60 CG PRO A 4 26.404 1.046 0.249 1.00 0.00 C ATOM 61 CD PRO A 4 27.199 1.097 1.533 1.00 0.00 C ATOM 0 HA PRO A 4 24.278 2.394 2.438 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.331 1.439 -0.134 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.268 2.864 0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.187 0.015 -0.031 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.967 1.488 -0.573 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.684 0.144 1.744 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.984 1.852 1.491 1.00 0.00 H new ATOM 69 N SER A 5 22.692 0.567 2.470 1.00 0.00 N ATOM 70 CA SER A 5 21.729 -0.525 2.651 1.00 0.00 C ATOM 71 C SER A 5 21.675 -1.441 1.424 1.00 0.00 C ATOM 72 O SER A 5 21.806 -2.659 1.547 1.00 0.00 O ATOM 73 CB SER A 5 20.331 0.039 2.937 1.00 0.00 C ATOM 74 OG SER A 5 19.837 0.777 1.832 1.00 0.00 O ATOM 0 H SER A 5 22.296 1.498 2.597 1.00 0.00 H new ATOM 0 HA SER A 5 22.064 -1.118 3.502 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.647 -0.778 3.166 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.368 0.680 3.818 1.00 0.00 H new ATOM 0 HG SER A 5 18.944 1.123 2.042 1.00 0.00 H new ATOM 80 N ASP A 6 21.481 -0.846 0.242 1.00 0.00 N ATOM 81 CA ASP A 6 21.374 -1.610 -1.002 1.00 0.00 C ATOM 82 C ASP A 6 22.484 -2.653 -1.109 1.00 0.00 C ATOM 83 O ASP A 6 23.644 -2.376 -0.795 1.00 0.00 O ATOM 84 CB ASP A 6 21.418 -0.668 -2.209 1.00 0.00 C ATOM 85 CG ASP A 6 20.140 0.131 -2.366 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.946 1.098 -1.600 1.00 0.00 O ATOM 87 OD2 ASP A 6 19.331 -0.210 -3.255 1.00 0.00 O1- ATOM 0 H ASP A 6 21.395 0.163 0.123 1.00 0.00 H new ATOM 0 HA ASP A 6 20.418 -2.134 -0.993 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.260 0.016 -2.102 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.593 -1.250 -3.114 1.00 0.00 H new ATOM 105 N ALA A 8 23.831 -4.095 -3.812 1.00 0.00 N ATOM 106 CA ALA A 8 24.813 -3.812 -4.860 1.00 0.00 C ATOM 107 C ALA A 8 25.935 -2.917 -4.340 1.00 0.00 C ATOM 108 O ALA A 8 27.112 -3.282 -4.405 1.00 0.00 O ATOM 109 CB ALA A 8 24.134 -3.177 -6.067 1.00 0.00 C ATOM 0 HA ALA A 8 25.259 -4.758 -5.169 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.878 -2.973 -6.837 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.381 -3.859 -6.462 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.657 -2.244 -5.767 1.00 0.00 H new ATOM 115 N ALA A 9 25.564 -1.752 -3.811 1.00 0.00 N ATOM 116 CA ALA A 9 26.544 -0.745 -3.417 1.00 0.00 C ATOM 117 C ALA A 9 27.377 -1.220 -2.228 1.00 0.00 C ATOM 118 O ALA A 9 28.538 -0.836 -2.090 1.00 0.00 O ATOM 119 CB ALA A 9 25.858 0.573 -3.093 1.00 0.00 C ATOM 0 H ALA A 9 24.594 -1.484 -3.646 1.00 0.00 H new ATOM 0 HA ALA A 9 27.218 -0.588 -4.259 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.606 1.310 -2.802 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.321 0.929 -3.972 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.155 0.425 -2.273 1.00 0.00 H new ATOM 125 N TYR A 10 26.782 -2.064 -1.374 1.00 0.00 N ATOM 126 CA TYR A 10 27.476 -2.577 -0.195 1.00 0.00 C ATOM 127 C TYR A 10 28.732 -3.360 -0.595 1.00 0.00 C ATOM 128 O TYR A 10 29.734 -3.344 0.123 1.00 0.00 O ATOM 129 CB TYR A 10 26.548 -3.464 0.643 1.00 0.00 C ATOM 130 CG TYR A 10 27.043 -3.686 2.055 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.028 -2.657 2.987 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.534 -4.925 2.452 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.487 -2.856 4.275 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.992 -5.131 3.739 1.00 0.00 C ATOM 135 CZ TYR A 10 27.968 -4.093 4.647 1.00 0.00 C ATOM 136 OH TYR A 10 28.425 -4.293 5.928 1.00 0.00 O ATOM 0 H TYR A 10 25.826 -2.402 -1.481 1.00 0.00 H new ATOM 0 HA TYR A 10 27.779 -1.722 0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.558 -3.009 0.680 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.436 -4.429 0.149 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.652 -1.686 2.701 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.558 -5.739 1.743 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.469 -2.045 4.988 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.367 -6.100 4.033 1.00 0.00 H new ATOM 0 HH TYR A 10 28.728 -5.220 6.026 1.00 0.00 H new ATOM 146 N ALA A 11 28.674 -4.033 -1.749 1.00 0.00 N ATOM 147 CA ALA A 11 29.796 -4.831 -2.236 1.00 0.00 C ATOM 148 C ALA A 11 30.952 -3.934 -2.672 1.00 0.00 C ATOM 149 O ALA A 11 32.081 -4.101 -2.210 1.00 0.00 O ATOM 150 CB ALA A 11 29.353 -5.728 -3.384 1.00 0.00 C ATOM 0 H ALA A 11 27.859 -4.039 -2.362 1.00 0.00 H new ATOM 0 HA ALA A 11 30.146 -5.462 -1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.201 -6.316 -3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.565 -6.398 -3.039 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.975 -5.113 -4.201 1.00 0.00 H new ATOM 156 N GLN A 12 30.658 -2.970 -3.552 1.00 0.00 N ATOM 157 CA GLN A 12 31.674 -2.032 -4.033 1.00 0.00 C ATOM 158 C GLN A 12 32.260 -1.239 -2.864 1.00 0.00 C ATOM 159 O GLN A 12 33.450 -0.921 -2.853 1.00 0.00 O ATOM 160 CB GLN A 12 31.079 -1.080 -5.072 1.00 0.00 C ATOM 161 CG GLN A 12 32.095 -0.563 -6.081 1.00 0.00 C ATOM 162 CD GLN A 12 32.696 -1.670 -6.929 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.993 -2.340 -7.684 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.006 -1.869 -6.805 1.00 0.00 N ATOM 0 H GLN A 12 29.728 -2.821 -3.943 1.00 0.00 H new ATOM 0 HA GLN A 12 32.473 -2.603 -4.505 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.279 -1.593 -5.606 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.627 -0.232 -4.558 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.615 0.167 -6.732 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.893 -0.042 -5.552 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.552 -1.290 -6.167 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.464 -2.601 -7.348 1.00 0.00 H new ATOM 173 N TRP A 13 31.412 -0.944 -1.874 1.00 0.00 N ATOM 174 CA TRP A 13 31.828 -0.212 -0.679 1.00 0.00 C ATOM 175 C TRP A 13 32.974 -0.948 0.013 1.00 0.00 C ATOM 176 O TRP A 13 33.993 -0.344 0.352 1.00 0.00 O ATOM 177 CB TRP A 13 30.637 -0.059 0.274 1.00 0.00 C ATOM 178 CG TRP A 13 30.960 0.642 1.558 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.143 1.980 1.744 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.128 0.032 2.840 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.416 2.238 3.064 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.413 1.058 3.757 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.066 -1.285 3.300 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.636 0.808 5.109 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.288 -1.533 4.641 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.569 -0.490 5.533 1.00 0.00 C ATOM 0 H TRP A 13 30.426 -1.205 -1.880 1.00 0.00 H new ATOM 0 HA TRP A 13 32.178 0.779 -0.968 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.846 0.490 -0.237 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.241 -1.048 0.504 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.082 2.727 0.967 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.592 3.160 3.464 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.848 -2.095 2.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.854 1.611 5.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.244 -2.548 5.008 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.736 -0.716 6.576 1.00 0.00 H new ATOM 197 N LEU A 14 32.807 -2.262 0.192 1.00 0.00 N ATOM 198 CA LEU A 14 33.831 -3.100 0.816 1.00 0.00 C ATOM 199 C LEU A 14 35.116 -3.081 -0.012 1.00 0.00 C ATOM 200 O LEU A 14 36.217 -3.012 0.534 1.00 0.00 O ATOM 201 CB LEU A 14 33.338 -4.548 0.947 1.00 0.00 C ATOM 202 CG LEU A 14 32.190 -4.775 1.934 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.647 -6.189 1.793 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.653 -4.522 3.362 1.00 0.00 C ATOM 0 H LEU A 14 31.967 -2.769 -0.089 1.00 0.00 H new ATOM 0 HA LEU A 14 34.034 -2.698 1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.020 -4.894 -0.037 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.179 -5.172 1.248 1.00 0.00 H new ATOM 0 HG LEU A 14 31.391 -4.070 1.704 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.831 -6.338 2.500 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.279 -6.338 0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.441 -6.906 2.000 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.823 -4.689 4.049 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.468 -5.203 3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.000 -3.493 3.455 1.00 0.00 H new ATOM 216 N ALA A 15 34.955 -3.145 -1.338 1.00 0.00 N ATOM 217 CA ALA A 15 36.086 -3.138 -2.266 1.00 0.00 C ATOM 218 C ALA A 15 36.920 -1.860 -2.144 1.00 0.00 C ATOM 219 O ALA A 15 38.131 -1.884 -2.370 1.00 0.00 O ATOM 220 CB ALA A 15 35.588 -3.309 -3.696 1.00 0.00 C ATOM 0 H ALA A 15 34.044 -3.203 -1.793 1.00 0.00 H new ATOM 0 HA ALA A 15 36.733 -3.975 -2.004 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.437 -3.303 -4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.057 -4.257 -3.785 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.914 -2.490 -3.947 1.00 0.00 H new ATOM 226 N ASP A 16 36.269 -0.749 -1.785 1.00 0.00 N ATOM 227 CA ASP A 16 36.960 0.532 -1.636 1.00 0.00 C ATOM 228 C ASP A 16 37.489 0.737 -0.209 1.00 0.00 C ATOM 229 O ASP A 16 37.800 1.864 0.187 1.00 0.00 O ATOM 230 CB ASP A 16 36.017 1.679 -2.016 1.00 0.00 C ATOM 231 CG ASP A 16 36.715 2.760 -2.819 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.380 3.623 -2.205 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.599 2.744 -4.062 1.00 0.00 O1- ATOM 0 H ASP A 16 35.268 -0.712 -1.593 1.00 0.00 H new ATOM 0 HA ASP A 16 37.819 0.525 -2.306 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.182 1.283 -2.594 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.598 2.117 -1.110 1.00 0.00 H new