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=-0.00593 X(o=-0.0059,f=-0.0059) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -67:sc= 0.714 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 25.032 -5.415 2.961 1.00 0.00 N ATOM 21 CA ALA A 2 26.106 -4.475 3.292 1.00 0.00 C ATOM 22 C ALA A 2 26.303 -3.437 2.183 1.00 0.00 C ATOM 23 O ALA A 2 26.583 -2.270 2.462 1.00 0.00 O ATOM 24 CB ALA A 2 27.410 -5.219 3.554 1.00 0.00 C ATOM 0 HA ALA A 2 25.813 -3.948 4.200 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.195 -4.503 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.275 -5.907 4.388 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.694 -5.779 2.663 1.00 0.00 H new ATOM 30 N TYR A 3 26.150 -3.870 0.928 1.00 0.00 N ATOM 31 CA TYR A 3 26.307 -2.977 -0.219 1.00 0.00 C ATOM 32 C TYR A 3 25.279 -1.844 -0.190 1.00 0.00 C ATOM 33 O TYR A 3 25.579 -0.718 -0.593 1.00 0.00 O ATOM 34 CB TYR A 3 26.185 -3.761 -1.529 1.00 0.00 C ATOM 35 CG TYR A 3 26.685 -3.000 -2.738 1.00 0.00 C ATOM 36 CD1 TYR A 3 28.045 -2.809 -2.951 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.796 -2.468 -3.662 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.502 -2.111 -4.051 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.246 -1.770 -4.765 1.00 0.00 C ATOM 40 CZ TYR A 3 27.599 -1.594 -4.954 1.00 0.00 C ATOM 41 OH TYR A 3 28.052 -0.898 -6.051 1.00 0.00 O ATOM 0 H TYR A 3 25.918 -4.833 0.683 1.00 0.00 H new ATOM 0 HA TYR A 3 27.301 -2.535 -0.159 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.744 -4.692 -1.439 1.00 0.00 H new ATOM 0 HB3 TYR A 3 25.141 -4.030 -1.686 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.755 -3.213 -2.245 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.734 -2.602 -3.516 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.562 -1.971 -4.203 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.541 -1.364 -5.476 1.00 0.00 H new ATOM 0 HH TYR A 3 27.288 -0.601 -6.589 1.00 0.00 H new ATOM 51 N ALA A 4 24.070 -2.144 0.295 1.00 0.00 N ATOM 52 CA ALA A 4 23.007 -1.143 0.383 1.00 0.00 C ATOM 53 C ALA A 4 23.446 0.047 1.237 1.00 0.00 C ATOM 54 O ALA A 4 23.272 1.202 0.842 1.00 0.00 O ATOM 55 CB ALA A 4 21.734 -1.762 0.944 1.00 0.00 C ATOM 0 H ALA A 4 23.805 -3.070 0.631 1.00 0.00 H new ATOM 0 HA ALA A 4 22.801 -0.780 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.955 -1.002 1.002 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.404 -2.571 0.292 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.930 -2.157 1.941 1.00 0.00 H new ATOM 61 N GLN A 5 24.027 -0.246 2.403 1.00 0.00 N ATOM 62 CA GLN A 5 24.506 0.797 3.311 1.00 0.00 C ATOM 63 C GLN A 5 25.754 1.479 2.750 1.00 0.00 C ATOM 64 O GLN A 5 25.943 2.683 2.929 1.00 0.00 O ATOM 65 CB GLN A 5 24.809 0.205 4.692 1.00 0.00 C ATOM 66 CG GLN A 5 23.567 -0.043 5.536 1.00 0.00 C ATOM 67 CD GLN A 5 22.892 -1.364 5.211 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.424 -2.434 5.506 1.00 0.00 O ATOM 69 NE2 GLN A 5 21.715 -1.294 4.597 1.00 0.00 N ATOM 0 H GLN A 5 24.177 -1.197 2.740 1.00 0.00 H new ATOM 0 HA GLN A 5 23.719 1.545 3.410 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.345 -0.735 4.565 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.474 0.881 5.230 1.00 0.00 H new ATOM 0 HG2 GLN A 5 23.841 -0.029 6.591 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.858 0.770 5.380 1.00 0.00 H new ATOM 0 HE21 GLN A 5 21.311 -0.385 4.371 1.00 0.00 H new ATOM 0 HE22 GLN A 5 21.216 -2.149 4.352 1.00 0.00 H new ATOM 78 N TRP A 6 26.595 0.701 2.064 1.00 0.00 N ATOM 79 CA TRP A 6 27.823 1.223 1.463 1.00 0.00 C ATOM 80 C TRP A 6 27.509 2.352 0.482 1.00 0.00 C ATOM 81 O TRP A 6 28.159 3.398 0.502 1.00 0.00 O ATOM 82 CB TRP A 6 28.584 0.098 0.756 1.00 0.00 C ATOM 83 CG TRP A 6 29.913 0.520 0.205 1.00 0.00 C ATOM 84 CD1 TRP A 6 31.055 0.766 0.912 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.236 0.745 -1.170 1.00 0.00 C ATOM 86 NE1 TRP A 6 32.068 1.130 0.058 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.590 1.125 -1.226 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.512 0.661 -2.359 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.231 1.420 -2.425 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.149 0.955 -3.549 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.499 1.329 -3.572 1.00 0.00 C ATOM 0 H TRP A 6 26.446 -0.296 1.911 1.00 0.00 H new ATOM 0 HA TRP A 6 28.451 1.627 2.257 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.736 -0.722 1.458 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.970 -0.288 -0.058 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.148 0.686 1.985 1.00 0.00 H new ATOM 0 HE1 TRP A 6 33.021 1.366 0.335 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.472 0.371 -2.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.271 1.711 -2.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.598 0.896 -4.476 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.970 1.550 -4.518 1.00 0.00 H new ATOM 102 N LEU A 7 26.497 2.138 -0.363 1.00 0.00 N ATOM 103 CA LEU A 7 26.082 3.144 -1.340 1.00 0.00 C ATOM 104 C LEU A 7 25.504 4.369 -0.631 1.00 0.00 C ATOM 105 O LEU A 7 25.765 5.505 -1.029 1.00 0.00 O ATOM 106 CB LEU A 7 25.042 2.564 -2.305 1.00 0.00 C ATOM 107 CG LEU A 7 25.574 1.548 -3.322 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.423 0.924 -4.098 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.571 2.197 -4.279 1.00 0.00 C ATOM 0 H LEU A 7 25.951 1.277 -0.389 1.00 0.00 H new ATOM 0 HA LEU A 7 26.960 3.445 -1.911 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.256 2.087 -1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.579 3.387 -2.849 1.00 0.00 H new ATOM 0 HG LEU A 7 26.095 0.763 -2.774 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.816 0.205 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.751 0.416 -3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.876 1.704 -4.628 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.931 1.452 -4.989 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.082 3.007 -4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.413 2.595 -3.712 1.00 0.00 H new ATOM 121 N ALA A 8 24.727 4.125 0.430 1.00 0.00 N ATOM 122 CA ALA A 8 24.120 5.202 1.210 1.00 0.00 C ATOM 123 C ALA A 8 25.182 6.090 1.860 1.00 0.00 C ATOM 124 O ALA A 8 24.933 7.267 2.134 1.00 0.00 O ATOM 125 CB ALA A 8 23.195 4.628 2.271 1.00 0.00 C ATOM 0 H ALA A 8 24.505 3.188 0.766 1.00 0.00 H new ATOM 0 HA ALA A 8 23.539 5.821 0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.750 5.441 2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.406 4.048 1.791 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.764 3.982 2.939 1.00 0.00 H new ATOM 131 N ASP A 9 26.370 5.523 2.100 1.00 0.00 N ATOM 132 CA ASP A 9 27.473 6.261 2.712 1.00 0.00 C ATOM 133 C ASP A 9 28.297 7.027 1.665 1.00 0.00 C ATOM 134 O ASP A 9 29.409 7.478 1.952 1.00 0.00 O ATOM 135 CB ASP A 9 28.381 5.298 3.485 1.00 0.00 C ATOM 136 CG ASP A 9 28.939 5.919 4.749 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.249 5.873 5.789 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.067 6.455 4.700 1.00 0.00 O ATOM 0 H ASP A 9 26.589 4.552 1.878 1.00 0.00 H new ATOM 0 HA ASP A 9 27.043 6.991 3.397 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.819 4.400 3.742 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.204 4.985 2.843 1.00 0.00 H new ATOM 143 N GLY A 10 27.749 7.175 0.454 1.00 0.00 N ATOM 144 CA GLY A 10 28.448 7.883 -0.605 1.00 0.00 C ATOM 145 C GLY A 10 29.293 6.967 -1.477 1.00 0.00 C ATOM 146 O GLY A 10 30.134 7.445 -2.241 1.00 0.00 O ATOM 0 H GLY A 10 26.831 6.815 0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.720 8.400 -1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.088 8.646 -0.163 1.00 0.00 H new ATOM 150 N GLY A 11 29.073 5.651 -1.367 1.00 0.00 N ATOM 151 CA GLY A 11 29.831 4.698 -2.160 1.00 0.00 C ATOM 152 C GLY A 11 31.332 4.854 -1.969 1.00 0.00 C ATOM 153 O GLY A 11 31.797 4.948 -0.836 1.00 0.00 O ATOM 0 H GLY A 11 28.383 5.234 -0.742 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.535 3.685 -1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.585 4.829 -3.214 1.00 0.00 H new ATOM 157 N PRO A 12 32.124 4.891 -3.065 1.00 0.00 N ATOM 158 CA PRO A 12 33.584 5.049 -2.983 1.00 0.00 C ATOM 159 C PRO A 12 34.005 6.208 -2.076 1.00 0.00 C ATOM 160 O PRO A 12 35.037 6.134 -1.404 1.00 0.00 O ATOM 161 CB PRO A 12 33.991 5.345 -4.430 1.00 0.00 C ATOM 162 CG PRO A 12 32.936 4.705 -5.261 1.00 0.00 C ATOM 163 CD PRO A 12 31.661 4.785 -4.465 1.00 0.00 C ATOM 0 HA PRO A 12 34.058 4.165 -2.556 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.043 6.418 -4.615 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.975 4.935 -4.656 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.830 5.218 -6.217 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.191 3.669 -5.482 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.062 5.649 -4.755 1.00 0.00 H new ATOM 0 HD3 PRO A 12 31.040 3.902 -4.615 1.00 0.00 H new ATOM 171 N SER A 13 33.201 7.277 -2.066 1.00 0.00 N ATOM 172 CA SER A 13 33.481 8.459 -1.249 1.00 0.00 C ATOM 173 C SER A 13 33.646 8.101 0.230 1.00 0.00 C ATOM 174 O SER A 13 34.469 8.697 0.926 1.00 0.00 O ATOM 175 CB SER A 13 32.364 9.493 -1.407 1.00 0.00 C ATOM 176 OG SER A 13 32.189 9.854 -2.767 1.00 0.00 O ATOM 0 H SER A 13 32.347 7.346 -2.619 1.00 0.00 H new ATOM 0 HA SER A 13 34.422 8.882 -1.602 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.432 9.089 -1.012 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.600 10.380 -0.820 1.00 0.00 H new ATOM 0 HG SER A 13 31.469 10.514 -2.840 1.00 0.00 H new ATOM 182 N SER A 14 32.858 7.131 0.704 1.00 0.00 N ATOM 183 CA SER A 14 32.915 6.696 2.098 1.00 0.00 C ATOM 184 C SER A 14 34.347 6.362 2.531 1.00 0.00 C ATOM 185 O SER A 14 34.738 6.644 3.665 1.00 0.00 O ATOM 186 CB SER A 14 32.006 5.481 2.303 1.00 0.00 C ATOM 187 OG SER A 14 32.523 4.332 1.655 1.00 0.00 O ATOM 0 H SER A 14 32.171 6.632 0.138 1.00 0.00 H new ATOM 0 HA SER A 14 32.566 7.521 2.719 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.898 5.281 3.369 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.010 5.701 1.918 1.00 0.00 H new ATOM 0 HG SER A 14 32.499 4.465 0.684 1.00 0.00 H new ATOM 193 N GLY A 15 35.122 5.763 1.623 1.00 0.00 N ATOM 194 CA GLY A 15 36.499 5.405 1.931 1.00 0.00 C ATOM 195 C GLY A 15 36.651 3.963 2.386 1.00 0.00 C ATOM 196 O GLY A 15 37.610 3.631 3.087 1.00 0.00 O ATOM 0 H GLY A 15 34.819 5.520 0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.117 5.569 1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.875 6.068 2.711 1.00 0.00 H new ATOM 200 N ARG A 16 35.709 3.102 1.989 1.00 0.00 N ATOM 201 CA ARG A 16 35.748 1.688 2.362 1.00 0.00 C ATOM 202 C ARG A 16 35.513 0.800 1.139 1.00 0.00 C ATOM 203 O ARG A 16 34.920 1.239 0.150 1.00 0.00 O ATOM 204 CB ARG A 16 34.704 1.377 3.448 1.00 0.00 C ATOM 205 CG ARG A 16 33.634 2.448 3.615 1.00 0.00 C ATOM 206 CD ARG A 16 32.993 2.394 4.994 1.00 0.00 C ATOM 207 NE ARG A 16 31.533 2.466 4.924 1.00 0.00 N ATOM 208 CZ ARG A 16 30.723 2.225 5.958 1.00 0.00 C ATOM 209 NH1 ARG A 16 31.224 1.902 7.148 1.00 0.00 N ATOM 210 NH2 ARG A 16 29.405 2.308 5.801 1.00 0.00 N ATOM 0 H ARG A 16 34.911 3.361 1.409 1.00 0.00 H new ATOM 0 HA ARG A 16 36.739 1.476 2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.219 0.430 3.209 1.00 0.00 H new ATOM 0 HB3 ARG A 16 35.217 1.241 4.400 1.00 0.00 H new ATOM 0 HG2 ARG A 16 34.076 3.432 3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.867 2.318 2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.287 1.471 5.494 1.00 0.00 H new ATOM 0 HD3 ARG A 16 33.368 3.219 5.600 1.00 0.00 H new ATOM 0 HE ARG A 16 31.108 2.715 4.031 1.00 0.00 H new ATOM 0 HH11 ARG A 16 32.234 1.837 7.276 1.00 0.00 H new ATOM 0 HH12 ARG A 16 30.598 1.720 7.932 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.014 2.555 4.892 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.785 2.124 6.590 1.00 0.00 H new ATOM 224 N PRO A 17 35.972 -0.466 1.188 1.00 0.00 N ATOM 225 CA PRO A 17 35.804 -1.410 0.076 1.00 0.00 C ATOM 226 C PRO A 17 34.357 -1.881 -0.066 1.00 0.00 C ATOM 227 O PRO A 17 33.691 -2.165 0.930 1.00 0.00 O ATOM 228 CB PRO A 17 36.713 -2.578 0.463 1.00 0.00 C ATOM 229 CG PRO A 17 36.773 -2.532 1.950 1.00 0.00 C ATOM 230 CD PRO A 17 36.687 -1.077 2.326 1.00 0.00 C ATOM 0 HA PRO A 17 36.054 -0.961 -0.885 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.309 -3.528 0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.704 -2.471 0.023 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.952 -3.098 2.391 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.699 -2.975 2.317 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.146 -0.936 3.262 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.676 -0.638 2.460 1.00 0.00 H new ATOM 238 N PRO A 18 33.847 -1.968 -1.312 1.00 0.00 N ATOM 239 CA PRO A 18 32.471 -2.407 -1.572 1.00 0.00 C ATOM 240 C PRO A 18 32.247 -3.865 -1.168 1.00 0.00 C ATOM 241 O PRO A 18 32.846 -4.775 -1.746 1.00 0.00 O ATOM 242 CB PRO A 18 32.316 -2.240 -3.093 1.00 0.00 C ATOM 243 CG PRO A 18 33.708 -2.258 -3.625 1.00 0.00 C ATOM 244 CD PRO A 18 34.570 -1.647 -2.557 1.00 0.00 C ATOM 0 HA PRO A 18 31.745 -1.833 -0.996 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.719 -3.046 -3.520 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.811 -1.306 -3.338 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.027 -3.276 -3.848 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.778 -1.691 -4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.574 -2.071 -2.560 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.678 -0.571 -2.694 1.00 0.00 H new ATOM 252 N PRO A 19 31.379 -4.107 -0.163 1.00 0.00 N ATOM 253 CA PRO A 19 31.076 -5.463 0.324 1.00 0.00 C ATOM 254 C PRO A 19 30.595 -6.396 -0.789 1.00 0.00 C ATOM 255 O PRO A 19 30.189 -5.944 -1.862 1.00 0.00 O ATOM 256 CB PRO A 19 29.948 -5.238 1.341 1.00 0.00 C ATOM 257 CG PRO A 19 30.101 -3.823 1.775 1.00 0.00 C ATOM 258 CD PRO A 19 30.631 -3.078 0.583 1.00 0.00 C ATOM 0 HA PRO A 19 31.962 -5.944 0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.970 -5.410 0.891 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.035 -5.922 2.185 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.146 -3.410 2.100 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.786 -3.746 2.619 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.825 -2.655 -0.016 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.275 -2.251 0.881 1.00 0.00 H new