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 -79:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.954 -5.344 2.937 1.00 0.00 N ATOM 21 CA ALA A 2 26.057 -4.415 3.201 1.00 0.00 C ATOM 22 C ALA A 2 26.243 -3.418 2.055 1.00 0.00 C ATOM 23 O ALA A 2 26.572 -2.254 2.289 1.00 0.00 O ATOM 24 CB ALA A 2 27.352 -5.176 3.451 1.00 0.00 C ATOM 0 HA ALA A 2 25.800 -3.850 4.097 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.158 -4.468 3.645 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.229 -5.831 4.314 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.598 -5.774 2.574 1.00 0.00 H new ATOM 30 N TYR A 3 26.030 -3.878 0.817 1.00 0.00 N ATOM 31 CA TYR A 3 26.175 -3.020 -0.361 1.00 0.00 C ATOM 32 C TYR A 3 25.163 -1.874 -0.340 1.00 0.00 C ATOM 33 O TYR A 3 25.492 -0.746 -0.713 1.00 0.00 O ATOM 34 CB TYR A 3 26.015 -3.838 -1.646 1.00 0.00 C ATOM 35 CG TYR A 3 26.547 -3.137 -2.876 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.907 -3.126 -3.161 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.689 -2.481 -3.751 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.396 -2.483 -4.282 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.171 -1.837 -4.875 1.00 0.00 C ATOM 40 CZ TYR A 3 27.525 -1.840 -5.135 1.00 0.00 C ATOM 41 OH TYR A 3 28.007 -1.199 -6.251 1.00 0.00 O ATOM 0 H TYR A 3 25.757 -4.838 0.607 1.00 0.00 H new ATOM 0 HA TYR A 3 27.177 -2.591 -0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.532 -4.790 -1.528 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.959 -4.064 -1.794 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.593 -3.628 -2.495 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.628 -2.474 -3.549 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.456 -2.484 -4.489 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.491 -1.334 -5.546 1.00 0.00 H new ATOM 0 HH TYR A 3 27.262 -0.798 -6.745 1.00 0.00 H new ATOM 51 N ALA A 4 23.936 -2.166 0.103 1.00 0.00 N ATOM 52 CA ALA A 4 22.885 -1.151 0.179 1.00 0.00 C ATOM 53 C ALA A 4 23.320 0.015 1.067 1.00 0.00 C ATOM 54 O ALA A 4 23.175 1.179 0.690 1.00 0.00 O ATOM 55 CB ALA A 4 21.588 -1.761 0.695 1.00 0.00 C ATOM 0 H ALA A 4 23.648 -3.094 0.413 1.00 0.00 H new ATOM 0 HA ALA A 4 22.710 -0.767 -0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.818 -0.991 0.745 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.265 -2.554 0.020 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.751 -2.175 1.690 1.00 0.00 H new ATOM 61 N GLN A 5 23.870 -0.310 2.240 1.00 0.00 N ATOM 62 CA GLN A 5 24.345 0.707 3.177 1.00 0.00 C ATOM 63 C GLN A 5 25.618 1.374 2.654 1.00 0.00 C ATOM 64 O GLN A 5 25.844 2.562 2.885 1.00 0.00 O ATOM 65 CB GLN A 5 24.609 0.086 4.552 1.00 0.00 C ATOM 66 CG GLN A 5 23.342 -0.236 5.330 1.00 0.00 C ATOM 67 CD GLN A 5 22.783 0.969 6.063 1.00 0.00 C ATOM 68 OE1 GLN A 5 21.861 1.629 5.582 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.338 1.265 7.234 1.00 0.00 N ATOM 0 H GLN A 5 23.997 -1.270 2.562 1.00 0.00 H new ATOM 0 HA GLN A 5 23.569 1.466 3.274 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.188 -0.828 4.423 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.221 0.771 5.139 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.587 -0.621 4.644 1.00 0.00 H new ATOM 0 HG3 GLN A 5 23.553 -1.028 6.049 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.100 0.692 7.597 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.002 2.065 7.770 1.00 0.00 H new ATOM 78 N TRP A 6 26.441 0.597 1.942 1.00 0.00 N ATOM 79 CA TRP A 6 27.690 1.099 1.372 1.00 0.00 C ATOM 80 C TRP A 6 27.426 2.280 0.437 1.00 0.00 C ATOM 81 O TRP A 6 28.089 3.315 0.533 1.00 0.00 O ATOM 82 CB TRP A 6 28.411 -0.025 0.618 1.00 0.00 C ATOM 83 CG TRP A 6 29.748 0.376 0.067 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.880 0.645 0.779 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.089 0.551 -1.314 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.902 0.983 -0.073 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.442 0.931 -1.362 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.382 0.424 -2.512 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.100 1.187 -2.564 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.038 0.677 -3.701 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.385 1.054 -3.718 1.00 0.00 C ATOM 0 H TRP A 6 26.260 -0.388 1.747 1.00 0.00 H new ATOM 0 HA TRP A 6 28.326 1.446 2.186 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.545 -0.873 1.290 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.778 -0.365 -0.202 1.00 0.00 H new ATOM 0 HD1 TRP A 6 30.960 0.599 1.855 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.850 1.232 0.208 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.342 0.133 -2.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.139 1.480 -2.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.502 0.582 -4.634 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.869 1.244 -4.665 1.00 0.00 H new ATOM 102 N LEU A 7 26.447 2.121 -0.456 1.00 0.00 N ATOM 103 CA LEU A 7 26.083 3.181 -1.397 1.00 0.00 C ATOM 104 C LEU A 7 25.514 4.390 -0.655 1.00 0.00 C ATOM 105 O LEU A 7 25.819 5.535 -0.995 1.00 0.00 O ATOM 106 CB LEU A 7 25.057 2.667 -2.414 1.00 0.00 C ATOM 107 CG LEU A 7 25.570 1.609 -3.398 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.421 1.054 -4.226 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.651 2.184 -4.307 1.00 0.00 C ATOM 0 H LEU A 7 25.893 1.269 -0.547 1.00 0.00 H new ATOM 0 HA LEU A 7 26.985 3.487 -1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.210 2.250 -1.869 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.682 3.516 -2.985 1.00 0.00 H new ATOM 0 HG LEU A 7 26.011 0.796 -2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.801 0.304 -4.920 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.684 0.597 -3.566 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.953 1.863 -4.787 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.997 1.412 -4.995 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.242 3.019 -4.875 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.488 2.532 -3.702 1.00 0.00 H new ATOM 121 N ALA A 8 24.692 4.126 0.365 1.00 0.00 N ATOM 122 CA ALA A 8 24.081 5.188 1.165 1.00 0.00 C ATOM 123 C ALA A 8 25.131 5.988 1.942 1.00 0.00 C ATOM 124 O ALA A 8 24.909 7.156 2.269 1.00 0.00 O ATOM 125 CB ALA A 8 23.052 4.604 2.118 1.00 0.00 C ATOM 0 H ALA A 8 24.435 3.183 0.656 1.00 0.00 H new ATOM 0 HA ALA A 8 23.584 5.874 0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.605 5.405 2.707 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.274 4.096 1.547 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.537 3.891 2.785 1.00 0.00 H new ATOM 131 N ASP A 9 26.271 5.355 2.235 1.00 0.00 N ATOM 132 CA ASP A 9 27.352 6.010 2.974 1.00 0.00 C ATOM 133 C ASP A 9 28.256 6.846 2.055 1.00 0.00 C ATOM 134 O ASP A 9 29.299 7.339 2.491 1.00 0.00 O ATOM 135 CB ASP A 9 28.188 4.961 3.715 1.00 0.00 C ATOM 136 CG ASP A 9 28.834 5.514 4.970 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.119 5.692 5.978 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.057 5.769 4.945 1.00 0.00 O ATOM 0 H ASP A 9 26.468 4.390 1.971 1.00 0.00 H new ATOM 0 HA ASP A 9 26.894 6.691 3.691 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.553 4.116 3.980 1.00 0.00 H new ATOM 0 HB3 ASP A 9 28.963 4.581 3.049 1.00 0.00 H new ATOM 143 N GLY A 10 27.855 7.010 0.789 1.00 0.00 N ATOM 144 CA GLY A 10 28.646 7.790 -0.152 1.00 0.00 C ATOM 145 C GLY A 10 29.426 6.936 -1.142 1.00 0.00 C ATOM 146 O GLY A 10 30.196 7.470 -1.943 1.00 0.00 O ATOM 0 H GLY A 10 26.997 6.616 0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.985 8.459 -0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.343 8.417 0.404 1.00 0.00 H new ATOM 150 N GLY A 11 29.232 5.612 -1.095 1.00 0.00 N ATOM 151 CA GLY A 11 29.933 4.719 -2.003 1.00 0.00 C ATOM 152 C GLY A 11 31.446 4.847 -1.897 1.00 0.00 C ATOM 153 O GLY A 11 31.976 4.963 -0.792 1.00 0.00 O ATOM 0 H GLY A 11 28.601 5.147 -0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.643 3.690 -1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.625 4.932 -3.027 1.00 0.00 H new ATOM 157 N PRO A 12 32.174 4.831 -3.036 1.00 0.00 N ATOM 158 CA PRO A 12 33.642 4.953 -3.045 1.00 0.00 C ATOM 159 C PRO A 12 34.147 6.142 -2.220 1.00 0.00 C ATOM 160 O PRO A 12 35.214 6.069 -1.608 1.00 0.00 O ATOM 161 CB PRO A 12 33.970 5.170 -4.527 1.00 0.00 C ATOM 162 CG PRO A 12 32.848 4.529 -5.264 1.00 0.00 C ATOM 163 CD PRO A 12 31.625 4.692 -4.401 1.00 0.00 C ATOM 0 HA PRO A 12 34.117 4.078 -2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.044 6.231 -4.764 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.926 4.717 -4.791 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.703 5.000 -6.236 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.056 3.475 -5.448 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.045 5.568 -4.690 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.962 3.831 -4.480 1.00 0.00 H new ATOM 171 N SER A 13 33.375 7.234 -2.217 1.00 0.00 N ATOM 172 CA SER A 13 33.739 8.445 -1.477 1.00 0.00 C ATOM 173 C SER A 13 33.944 8.165 0.013 1.00 0.00 C ATOM 174 O SER A 13 34.810 8.770 0.646 1.00 0.00 O ATOM 175 CB SER A 13 32.662 9.520 -1.656 1.00 0.00 C ATOM 176 OG SER A 13 32.447 9.804 -3.028 1.00 0.00 O ATOM 0 H SER A 13 32.491 7.303 -2.721 1.00 0.00 H new ATOM 0 HA SER A 13 34.685 8.801 -1.884 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.730 9.185 -1.201 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.962 10.430 -1.136 1.00 0.00 H new ATOM 0 HG SER A 13 31.754 10.492 -3.115 1.00 0.00 H new ATOM 182 N SER A 14 33.144 7.249 0.568 1.00 0.00 N ATOM 183 CA SER A 14 33.238 6.891 1.983 1.00 0.00 C ATOM 184 C SER A 14 34.656 6.459 2.370 1.00 0.00 C ATOM 185 O SER A 14 35.078 6.661 3.510 1.00 0.00 O ATOM 186 CB SER A 14 32.246 5.770 2.310 1.00 0.00 C ATOM 187 OG SER A 14 32.684 4.524 1.794 1.00 0.00 O ATOM 0 H SER A 14 32.423 6.742 0.055 1.00 0.00 H new ATOM 0 HA SER A 14 32.991 7.780 2.563 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.123 5.695 3.390 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.269 6.014 1.894 1.00 0.00 H new ATOM 0 HG SER A 14 32.491 4.481 0.834 1.00 0.00 H new ATOM 193 N GLY A 15 35.380 5.859 1.423 1.00 0.00 N ATOM 194 CA GLY A 15 36.732 5.400 1.693 1.00 0.00 C ATOM 195 C GLY A 15 36.772 3.952 2.159 1.00 0.00 C ATOM 196 O GLY A 15 37.738 3.527 2.793 1.00 0.00 O ATOM 0 H GLY A 15 35.052 5.684 0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.335 5.505 0.791 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.183 6.036 2.454 1.00 0.00 H new ATOM 200 N ARG A 16 35.715 3.199 1.840 1.00 0.00 N ATOM 201 CA ARG A 16 35.620 1.793 2.222 1.00 0.00 C ATOM 202 C ARG A 16 35.357 0.930 0.984 1.00 0.00 C ATOM 203 O ARG A 16 34.637 1.354 0.077 1.00 0.00 O ATOM 204 CB ARG A 16 34.499 1.615 3.260 1.00 0.00 C ATOM 205 CG ARG A 16 34.065 0.171 3.487 1.00 0.00 C ATOM 206 CD ARG A 16 34.129 -0.208 4.960 1.00 0.00 C ATOM 207 NE ARG A 16 32.809 -0.161 5.593 1.00 0.00 N ATOM 208 CZ ARG A 16 32.367 -1.052 6.488 1.00 0.00 C ATOM 209 NH1 ARG A 16 33.143 -2.057 6.890 1.00 0.00 N ATOM 210 NH2 ARG A 16 31.143 -0.932 6.990 1.00 0.00 N ATOM 0 H ARG A 16 34.911 3.545 1.316 1.00 0.00 H new ATOM 0 HA ARG A 16 36.562 1.473 2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.832 2.034 4.210 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.633 2.195 2.942 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.048 0.034 3.119 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.705 -0.497 2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 16 34.544 -1.211 5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 16 34.806 0.470 5.480 1.00 0.00 H new ATOM 0 HE ARG A 16 32.184 0.603 5.334 1.00 0.00 H new ATOM 0 HH11 ARG A 16 34.087 -2.154 6.515 1.00 0.00 H new ATOM 0 HH12 ARG A 16 32.794 -2.729 7.573 1.00 0.00 H new ATOM 0 HH21 ARG A 16 30.543 -0.162 6.693 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.803 -1.610 7.672 1.00 0.00 H new ATOM 224 N PRO A 17 35.932 -0.293 0.914 1.00 0.00 N ATOM 225 CA PRO A 17 35.732 -1.179 -0.236 1.00 0.00 C ATOM 226 C PRO A 17 34.319 -1.763 -0.274 1.00 0.00 C ATOM 227 O PRO A 17 33.729 -2.050 0.770 1.00 0.00 O ATOM 228 CB PRO A 17 36.769 -2.282 -0.031 1.00 0.00 C ATOM 229 CG PRO A 17 37.023 -2.309 1.436 1.00 0.00 C ATOM 230 CD PRO A 17 36.814 -0.904 1.935 1.00 0.00 C ATOM 0 HA PRO A 17 35.847 -0.651 -1.182 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.397 -3.244 -0.384 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.683 -2.071 -0.585 1.00 0.00 H new ATOM 0 HG2 PRO A 17 36.345 -3.002 1.934 1.00 0.00 H new ATOM 0 HG3 PRO A 17 38.037 -2.648 1.647 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.350 -0.895 2.921 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.758 -0.366 2.022 1.00 0.00 H new ATOM 238 N PRO A 18 33.755 -1.942 -1.486 1.00 0.00 N ATOM 239 CA PRO A 18 32.403 -2.490 -1.662 1.00 0.00 C ATOM 240 C PRO A 18 32.280 -3.915 -1.110 1.00 0.00 C ATOM 241 O PRO A 18 32.957 -4.828 -1.585 1.00 0.00 O ATOM 242 CB PRO A 18 32.204 -2.486 -3.190 1.00 0.00 C ATOM 243 CG PRO A 18 33.578 -2.409 -3.761 1.00 0.00 C ATOM 244 CD PRO A 18 34.390 -1.621 -2.776 1.00 0.00 C ATOM 0 HA PRO A 18 31.655 -1.907 -1.124 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.689 -3.387 -3.523 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.598 -1.637 -3.506 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.997 -3.405 -3.905 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.569 -1.923 -4.737 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.440 -1.915 -2.793 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.355 -0.552 -2.988 1.00 0.00 H new ATOM 252 N PRO A 19 31.410 -4.123 -0.096 1.00 0.00 N ATOM 253 CA PRO A 19 31.201 -5.447 0.518 1.00 0.00 C ATOM 254 C PRO A 19 30.735 -6.499 -0.492 1.00 0.00 C ATOM 255 O PRO A 19 30.494 -6.190 -1.662 1.00 0.00 O ATOM 256 CB PRO A 19 30.098 -5.198 1.560 1.00 0.00 C ATOM 257 CG PRO A 19 30.131 -3.732 1.818 1.00 0.00 C ATOM 258 CD PRO A 19 30.567 -3.091 0.533 1.00 0.00 C ATOM 0 HA PRO A 19 32.127 -5.839 0.938 1.00 0.00 H new ATOM 0 HB2 PRO A 19 29.123 -5.510 1.185 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.284 -5.763 2.473 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.149 -3.368 2.121 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.823 -3.494 2.626 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.715 -2.831 -0.095 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.124 -2.171 0.712 1.00 0.00 H new