USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 117 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -66:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.909 -5.427 2.852 1.00 0.00 N ATOM 21 CA ALA A 2 26.019 -4.526 3.178 1.00 0.00 C ATOM 22 C ALA A 2 26.248 -3.492 2.073 1.00 0.00 C ATOM 23 O ALA A 2 26.594 -2.344 2.356 1.00 0.00 O ATOM 24 CB ALA A 2 27.296 -5.317 3.432 1.00 0.00 C ATOM 0 HA ALA A 2 25.749 -3.990 4.088 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.108 -4.630 3.672 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.140 -6.001 4.266 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.555 -5.887 2.539 1.00 0.00 H new ATOM 30 N TYR A 3 26.049 -3.904 0.816 1.00 0.00 N ATOM 31 CA TYR A 3 26.231 -3.010 -0.328 1.00 0.00 C ATOM 32 C TYR A 3 25.229 -1.853 -0.296 1.00 0.00 C ATOM 33 O TYR A 3 25.567 -0.727 -0.665 1.00 0.00 O ATOM 34 CB TYR A 3 26.093 -3.788 -1.640 1.00 0.00 C ATOM 35 CG TYR A 3 26.678 -3.071 -2.839 1.00 0.00 C ATOM 36 CD1 TYR A 3 28.043 -3.108 -3.100 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.862 -2.359 -3.709 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.576 -2.455 -4.195 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.389 -1.705 -4.806 1.00 0.00 C ATOM 40 CZ TYR A 3 27.745 -1.756 -5.045 1.00 0.00 C ATOM 41 OH TYR A 3 28.274 -1.104 -6.136 1.00 0.00 O ATOM 0 H TYR A 3 25.762 -4.851 0.567 1.00 0.00 H new ATOM 0 HA TYR A 3 27.235 -2.590 -0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.584 -4.755 -1.532 1.00 0.00 H new ATOM 0 HB3 TYR A 3 25.037 -3.985 -1.826 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.697 -3.655 -2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.799 -2.316 -3.525 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.639 -2.492 -4.384 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.741 -1.156 -5.473 1.00 0.00 H new ATOM 0 HH TYR A 3 27.555 -0.661 -6.633 1.00 0.00 H new ATOM 51 N ALA A 4 24.001 -2.133 0.151 1.00 0.00 N ATOM 52 CA ALA A 4 22.958 -1.109 0.236 1.00 0.00 C ATOM 53 C ALA A 4 23.402 0.046 1.133 1.00 0.00 C ATOM 54 O ALA A 4 23.336 1.210 0.736 1.00 0.00 O ATOM 55 CB ALA A 4 21.655 -1.711 0.746 1.00 0.00 C ATOM 0 H ALA A 4 23.706 -3.060 0.459 1.00 0.00 H new ATOM 0 HA ALA A 4 22.787 -0.716 -0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.893 -0.934 0.802 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.325 -2.495 0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.814 -2.136 1.737 1.00 0.00 H new ATOM 61 N GLN A 5 23.870 -0.289 2.339 1.00 0.00 N ATOM 62 CA GLN A 5 24.344 0.719 3.290 1.00 0.00 C ATOM 63 C GLN A 5 25.632 1.372 2.789 1.00 0.00 C ATOM 64 O GLN A 5 25.856 2.565 3.002 1.00 0.00 O ATOM 65 CB GLN A 5 24.578 0.089 4.666 1.00 0.00 C ATOM 66 CG GLN A 5 23.398 0.236 5.615 1.00 0.00 C ATOM 67 CD GLN A 5 23.800 0.802 6.965 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.562 1.975 7.253 1.00 0.00 O ATOM 69 NE2 GLN A 5 24.413 -0.031 7.800 1.00 0.00 N ATOM 0 H GLN A 5 23.930 -1.249 2.679 1.00 0.00 H new ATOM 0 HA GLN A 5 23.576 1.487 3.380 1.00 0.00 H new ATOM 0 HB2 GLN A 5 24.800 -0.970 4.538 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.457 0.546 5.120 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.650 0.886 5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.929 -0.737 5.759 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.590 -0.996 7.520 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.706 0.294 8.721 1.00 0.00 H new ATOM 78 N TRP A 6 26.469 0.578 2.114 1.00 0.00 N ATOM 79 CA TRP A 6 27.734 1.065 1.565 1.00 0.00 C ATOM 80 C TRP A 6 27.494 2.222 0.592 1.00 0.00 C ATOM 81 O TRP A 6 28.200 3.230 0.632 1.00 0.00 O ATOM 82 CB TRP A 6 28.473 -0.082 0.863 1.00 0.00 C ATOM 83 CG TRP A 6 29.801 0.314 0.293 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.948 0.580 0.985 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.120 0.483 -1.092 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.955 0.912 0.113 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.474 0.858 -1.166 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.392 0.355 -2.278 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.112 1.105 -2.379 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.028 0.600 -3.479 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.377 0.972 -3.520 1.00 0.00 C ATOM 0 H TRP A 6 26.290 -0.410 1.935 1.00 0.00 H new ATOM 0 HA TRP A 6 28.350 1.435 2.384 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.621 -0.895 1.574 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.845 -0.470 0.061 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.048 0.536 2.059 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.909 1.159 0.377 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.351 0.070 -2.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.153 1.392 -2.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.476 0.503 -4.402 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.845 1.158 -4.475 1.00 0.00 H new ATOM 102 N LEU A 7 26.483 2.072 -0.270 1.00 0.00 N ATOM 103 CA LEU A 7 26.136 3.109 -1.243 1.00 0.00 C ATOM 104 C LEU A 7 25.589 4.350 -0.537 1.00 0.00 C ATOM 105 O LEU A 7 25.887 5.478 -0.932 1.00 0.00 O ATOM 106 CB LEU A 7 25.096 2.585 -2.239 1.00 0.00 C ATOM 107 CG LEU A 7 25.593 1.515 -3.219 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.430 0.959 -4.030 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.666 2.077 -4.146 1.00 0.00 C ATOM 0 H LEU A 7 25.892 1.242 -0.312 1.00 0.00 H new ATOM 0 HA LEU A 7 27.043 3.380 -1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.257 2.175 -1.677 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.713 3.428 -2.814 1.00 0.00 H new ATOM 0 HG LEU A 7 26.037 0.705 -2.640 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.798 0.201 -4.721 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.698 0.512 -3.357 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.960 1.766 -4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.001 1.297 -4.830 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.254 2.909 -4.717 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.511 2.427 -3.554 1.00 0.00 H new ATOM 121 N ALA A 8 24.786 4.130 0.510 1.00 0.00 N ATOM 122 CA ALA A 8 24.193 5.225 1.279 1.00 0.00 C ATOM 123 C ALA A 8 25.263 6.098 1.939 1.00 0.00 C ATOM 124 O ALA A 8 25.054 7.296 2.139 1.00 0.00 O ATOM 125 CB ALA A 8 23.238 4.677 2.327 1.00 0.00 C ATOM 0 H ALA A 8 24.533 3.200 0.843 1.00 0.00 H new ATOM 0 HA ALA A 8 23.637 5.854 0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.804 5.503 2.891 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.443 4.116 1.837 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.781 4.019 3.006 1.00 0.00 H new ATOM 131 N ASP A 9 26.408 5.495 2.272 1.00 0.00 N ATOM 132 CA ASP A 9 27.510 6.225 2.905 1.00 0.00 C ATOM 133 C ASP A 9 28.336 7.014 1.879 1.00 0.00 C ATOM 134 O ASP A 9 29.297 7.694 2.247 1.00 0.00 O ATOM 135 CB ASP A 9 28.417 5.256 3.672 1.00 0.00 C ATOM 136 CG ASP A 9 28.995 5.877 4.929 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.331 5.809 5.985 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.113 6.432 4.860 1.00 0.00 O ATOM 0 H ASP A 9 26.596 4.505 2.114 1.00 0.00 H new ATOM 0 HA ASP A 9 27.072 6.940 3.601 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.849 4.365 3.939 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.231 4.933 3.022 1.00 0.00 H new ATOM 143 N GLY A 10 27.959 6.930 0.598 1.00 0.00 N ATOM 144 CA GLY A 10 28.677 7.646 -0.444 1.00 0.00 C ATOM 145 C GLY A 10 29.472 6.735 -1.369 1.00 0.00 C ATOM 146 O GLY A 10 30.217 7.224 -2.221 1.00 0.00 O ATOM 0 H GLY A 10 27.168 6.377 0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.965 8.220 -1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.356 8.362 0.020 1.00 0.00 H new ATOM 150 N GLY A 11 29.321 5.413 -1.212 1.00 0.00 N ATOM 151 CA GLY A 11 30.046 4.476 -2.055 1.00 0.00 C ATOM 152 C GLY A 11 31.553 4.652 -1.950 1.00 0.00 C ATOM 153 O GLY A 11 32.074 4.814 -0.847 1.00 0.00 O ATOM 0 H GLY A 11 28.711 4.981 -0.518 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.781 3.457 -1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.738 4.610 -3.092 1.00 0.00 H new ATOM 157 N PRO A 12 32.287 4.626 -3.084 1.00 0.00 N ATOM 158 CA PRO A 12 33.751 4.794 -3.085 1.00 0.00 C ATOM 159 C PRO A 12 34.214 6.029 -2.301 1.00 0.00 C ATOM 160 O PRO A 12 35.264 6.003 -1.657 1.00 0.00 O ATOM 161 CB PRO A 12 34.086 4.960 -4.571 1.00 0.00 C ATOM 162 CG PRO A 12 32.993 4.250 -5.288 1.00 0.00 C ATOM 163 CD PRO A 12 31.757 4.429 -4.450 1.00 0.00 C ATOM 0 HA PRO A 12 34.249 3.953 -2.603 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.126 6.012 -4.853 1.00 0.00 H new ATOM 0 HB3 PRO A 12 35.059 4.530 -4.808 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.850 4.663 -6.286 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.230 3.193 -5.411 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.170 5.286 -4.780 1.00 0.00 H new ATOM 0 HD3 PRO A 12 31.106 3.557 -4.505 1.00 0.00 H new ATOM 171 N SER A 13 33.427 7.109 -2.370 1.00 0.00 N ATOM 172 CA SER A 13 33.754 8.360 -1.679 1.00 0.00 C ATOM 173 C SER A 13 33.867 8.171 -0.163 1.00 0.00 C ATOM 174 O SER A 13 34.684 8.827 0.486 1.00 0.00 O ATOM 175 CB SER A 13 32.699 9.427 -1.988 1.00 0.00 C ATOM 176 OG SER A 13 32.559 9.619 -3.386 1.00 0.00 O ATOM 0 H SER A 13 32.556 7.141 -2.900 1.00 0.00 H new ATOM 0 HA SER A 13 34.727 8.685 -2.047 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.741 9.130 -1.561 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.980 10.368 -1.515 1.00 0.00 H new ATOM 0 HG SER A 13 31.879 10.304 -3.556 1.00 0.00 H new ATOM 182 N SER A 14 33.043 7.280 0.396 1.00 0.00 N ATOM 183 CA SER A 14 33.050 7.010 1.834 1.00 0.00 C ATOM 184 C SER A 14 34.439 6.599 2.333 1.00 0.00 C ATOM 185 O SER A 14 34.785 6.844 3.491 1.00 0.00 O ATOM 186 CB SER A 14 32.036 5.912 2.170 1.00 0.00 C ATOM 187 OG SER A 14 32.512 4.631 1.790 1.00 0.00 O ATOM 0 H SER A 14 32.361 6.732 -0.129 1.00 0.00 H new ATOM 0 HA SER A 14 32.773 7.935 2.340 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.829 5.922 3.240 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.094 6.117 1.661 1.00 0.00 H new ATOM 0 HG SER A 14 32.587 4.586 0.814 1.00 0.00 H new ATOM 193 N GLY A 15 35.223 5.962 1.460 1.00 0.00 N ATOM 194 CA GLY A 15 36.555 5.514 1.837 1.00 0.00 C ATOM 195 C GLY A 15 36.561 4.080 2.342 1.00 0.00 C ATOM 196 O GLY A 15 37.497 3.663 3.025 1.00 0.00 O ATOM 0 H GLY A 15 34.958 5.749 0.498 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.220 5.597 0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.951 6.171 2.611 1.00 0.00 H new ATOM 200 N ARG A 16 35.508 3.329 2.008 1.00 0.00 N ATOM 201 CA ARG A 16 35.378 1.938 2.427 1.00 0.00 C ATOM 202 C ARG A 16 35.218 1.028 1.205 1.00 0.00 C ATOM 203 O ARG A 16 34.618 1.433 0.208 1.00 0.00 O ATOM 204 CB ARG A 16 34.164 1.799 3.355 1.00 0.00 C ATOM 205 CG ARG A 16 34.174 0.545 4.212 1.00 0.00 C ATOM 206 CD ARG A 16 33.521 0.787 5.565 1.00 0.00 C ATOM 207 NE ARG A 16 32.347 -0.066 5.775 1.00 0.00 N ATOM 208 CZ ARG A 16 32.403 -1.320 6.237 1.00 0.00 C ATOM 209 NH1 ARG A 16 33.572 -1.884 6.530 1.00 0.00 N ATOM 210 NH2 ARG A 16 31.281 -2.014 6.406 1.00 0.00 N ATOM 0 H ARG A 16 34.729 3.668 1.444 1.00 0.00 H new ATOM 0 HA ARG A 16 36.278 1.638 2.963 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.118 2.671 4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.257 1.805 2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.649 -0.256 3.692 1.00 0.00 H new ATOM 0 HG3 ARG A 16 35.201 0.211 4.358 1.00 0.00 H new ATOM 0 HD2 ARG A 16 34.248 0.602 6.356 1.00 0.00 H new ATOM 0 HD3 ARG A 16 33.226 1.833 5.642 1.00 0.00 H new ATOM 0 HE ARG A 16 31.429 0.321 5.555 1.00 0.00 H new ATOM 0 HH11 ARG A 16 34.437 -1.359 6.403 1.00 0.00 H new ATOM 0 HH12 ARG A 16 33.603 -2.841 6.882 1.00 0.00 H new ATOM 0 HH21 ARG A 16 30.381 -1.590 6.183 1.00 0.00 H new ATOM 0 HH22 ARG A 16 31.321 -2.970 6.758 1.00 0.00 H new ATOM 224 N PRO A 17 35.749 -0.215 1.248 1.00 0.00 N ATOM 225 CA PRO A 17 35.637 -1.146 0.120 1.00 0.00 C ATOM 226 C PRO A 17 34.231 -1.734 -0.002 1.00 0.00 C ATOM 227 O PRO A 17 33.575 -2.008 1.005 1.00 0.00 O ATOM 228 CB PRO A 17 36.653 -2.238 0.459 1.00 0.00 C ATOM 229 CG PRO A 17 36.745 -2.228 1.944 1.00 0.00 C ATOM 230 CD PRO A 17 36.492 -0.809 2.381 1.00 0.00 C ATOM 0 HA PRO A 17 35.825 -0.659 -0.837 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.326 -3.210 0.090 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.621 -2.033 0.002 1.00 0.00 H new ATOM 0 HG2 PRO A 17 36.012 -2.905 2.382 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.728 -2.566 2.274 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.911 -0.772 3.303 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.424 -0.277 2.570 1.00 0.00 H new ATOM 238 N PRO A 18 33.744 -1.929 -1.244 1.00 0.00 N ATOM 239 CA PRO A 18 32.406 -2.482 -1.494 1.00 0.00 C ATOM 240 C PRO A 18 32.274 -3.927 -1.006 1.00 0.00 C ATOM 241 O PRO A 18 32.933 -4.827 -1.530 1.00 0.00 O ATOM 242 CB PRO A 18 32.266 -2.419 -3.025 1.00 0.00 C ATOM 243 CG PRO A 18 33.664 -2.359 -3.537 1.00 0.00 C ATOM 244 CD PRO A 18 34.458 -1.622 -2.497 1.00 0.00 C ATOM 0 HA PRO A 18 31.634 -1.927 -0.961 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.742 -3.294 -3.410 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.695 -1.544 -3.334 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.064 -3.360 -3.695 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.706 -1.844 -4.497 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.493 -1.963 -2.464 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.482 -0.550 -2.694 1.00 0.00 H new ATOM 252 N PRO A 19 31.418 -4.168 0.013 1.00 0.00 N ATOM 253 CA PRO A 19 31.201 -5.514 0.571 1.00 0.00 C ATOM 254 C PRO A 19 30.715 -6.514 -0.480 1.00 0.00 C ATOM 255 O PRO A 19 30.410 -6.142 -1.615 1.00 0.00 O ATOM 256 CB PRO A 19 30.109 -5.296 1.632 1.00 0.00 C ATOM 257 CG PRO A 19 30.171 -3.846 1.960 1.00 0.00 C ATOM 258 CD PRO A 19 30.599 -3.152 0.697 1.00 0.00 C ATOM 0 HA PRO A 19 32.125 -5.936 0.966 1.00 0.00 H new ATOM 0 HB2 PRO A 19 29.127 -5.572 1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.290 -5.908 2.516 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.201 -3.480 2.296 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.879 -3.659 2.767 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.743 -2.852 0.093 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.172 -2.249 0.908 1.00 0.00 H new