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 -65:sc= 1.2 USER MOD Single : A 14 SER OG : rot -73:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 25.024 -5.324 2.979 1.00 0.00 N ATOM 21 CA ALA A 2 26.200 -4.494 3.249 1.00 0.00 C ATOM 22 C ALA A 2 26.450 -3.493 2.117 1.00 0.00 C ATOM 23 O ALA A 2 26.820 -2.347 2.370 1.00 0.00 O ATOM 24 CB ALA A 2 27.432 -5.362 3.474 1.00 0.00 C ATOM 0 HA ALA A 2 26.002 -3.928 4.159 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.294 -4.725 3.673 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.263 -6.020 4.326 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.622 -5.962 2.584 1.00 0.00 H new ATOM 30 N TYR A 3 26.235 -3.933 0.874 1.00 0.00 N ATOM 31 CA TYR A 3 26.430 -3.070 -0.291 1.00 0.00 C ATOM 32 C TYR A 3 25.369 -1.969 -0.341 1.00 0.00 C ATOM 33 O TYR A 3 25.670 -0.829 -0.701 1.00 0.00 O ATOM 34 CB TYR A 3 26.394 -3.894 -1.583 1.00 0.00 C ATOM 35 CG TYR A 3 26.839 -3.122 -2.806 1.00 0.00 C ATOM 36 CD1 TYR A 3 28.188 -2.966 -3.103 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.909 -2.548 -3.665 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.596 -2.260 -4.219 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.310 -1.842 -4.782 1.00 0.00 C ATOM 40 CZ TYR A 3 27.653 -1.700 -5.055 1.00 0.00 C ATOM 41 OH TYR A 3 28.056 -0.996 -6.167 1.00 0.00 O ATOM 0 H TYR A 3 25.927 -4.879 0.650 1.00 0.00 H new ATOM 0 HA TYR A 3 27.409 -2.600 -0.200 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.033 -4.769 -1.464 1.00 0.00 H new ATOM 0 HB3 TYR A 3 25.380 -4.259 -1.743 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.929 -3.404 -2.451 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.855 -2.656 -3.455 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.648 -2.147 -4.435 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.574 -1.403 -5.439 1.00 0.00 H new ATOM 0 HH TYR A 3 27.269 -0.668 -6.649 1.00 0.00 H new ATOM 51 N ALA A 4 24.132 -2.313 0.030 1.00 0.00 N ATOM 52 CA ALA A 4 23.035 -1.348 0.037 1.00 0.00 C ATOM 53 C ALA A 4 23.352 -0.172 0.960 1.00 0.00 C ATOM 54 O ALA A 4 23.185 0.989 0.581 1.00 0.00 O ATOM 55 CB ALA A 4 21.734 -2.020 0.458 1.00 0.00 C ATOM 0 H ALA A 4 23.868 -3.252 0.329 1.00 0.00 H new ATOM 0 HA ALA A 4 22.914 -0.964 -0.976 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.928 -1.286 0.457 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.495 -2.821 -0.242 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.846 -2.435 1.460 1.00 0.00 H new ATOM 61 N GLN A 5 23.827 -0.484 2.169 1.00 0.00 N ATOM 62 CA GLN A 5 24.188 0.544 3.145 1.00 0.00 C ATOM 63 C GLN A 5 25.469 1.265 2.724 1.00 0.00 C ATOM 64 O GLN A 5 25.625 2.461 2.973 1.00 0.00 O ATOM 65 CB GLN A 5 24.367 -0.076 4.535 1.00 0.00 C ATOM 66 CG GLN A 5 23.057 -0.469 5.199 1.00 0.00 C ATOM 67 CD GLN A 5 23.262 -1.122 6.553 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.631 -2.295 6.639 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.025 -0.367 7.621 1.00 0.00 N ATOM 0 H GLN A 5 23.970 -1.440 2.494 1.00 0.00 H new ATOM 0 HA GLN A 5 23.378 1.272 3.186 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.001 -0.958 4.451 1.00 0.00 H new ATOM 0 HB3 GLN A 5 24.891 0.633 5.175 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.434 0.417 5.318 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.515 -1.154 4.547 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.721 0.600 7.505 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.147 -0.754 8.557 1.00 0.00 H new ATOM 78 N TRP A 6 26.377 0.527 2.077 1.00 0.00 N ATOM 79 CA TRP A 6 27.642 1.088 1.604 1.00 0.00 C ATOM 80 C TRP A 6 27.391 2.251 0.643 1.00 0.00 C ATOM 81 O TRP A 6 28.029 3.299 0.748 1.00 0.00 O ATOM 82 CB TRP A 6 28.478 -0.003 0.919 1.00 0.00 C ATOM 83 CG TRP A 6 29.744 0.503 0.294 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.877 0.901 0.941 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.005 0.661 -1.104 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.822 1.307 0.031 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.312 1.167 -1.232 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.259 0.428 -2.262 1.00 0.00 C ATOM 89 CZ2 TRP A 6 31.886 1.440 -2.470 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.832 0.698 -3.489 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.136 1.200 -3.583 1.00 0.00 C ATOM 0 H TRP A 6 26.256 -0.464 1.869 1.00 0.00 H new ATOM 0 HA TRP A 6 28.196 1.469 2.462 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.728 -0.770 1.653 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.872 -0.483 0.151 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.011 0.897 2.013 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.753 1.656 0.259 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.252 0.043 -2.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 32.891 1.829 -2.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.265 0.519 -4.391 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.556 1.401 -4.557 1.00 0.00 H new ATOM 102 N LEU A 7 26.445 2.062 -0.282 1.00 0.00 N ATOM 103 CA LEU A 7 26.095 3.101 -1.249 1.00 0.00 C ATOM 104 C LEU A 7 25.566 4.344 -0.534 1.00 0.00 C ATOM 105 O LEU A 7 25.914 5.471 -0.891 1.00 0.00 O ATOM 106 CB LEU A 7 25.040 2.586 -2.236 1.00 0.00 C ATOM 107 CG LEU A 7 25.521 1.512 -3.221 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.349 0.968 -4.023 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.594 2.064 -4.153 1.00 0.00 C ATOM 0 H LEU A 7 25.910 1.199 -0.380 1.00 0.00 H new ATOM 0 HA LEU A 7 26.997 3.366 -1.801 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.203 2.182 -1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.659 3.433 -2.807 1.00 0.00 H new ATOM 0 HG LEU A 7 25.961 0.697 -2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.705 0.207 -4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.618 0.527 -3.345 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.883 1.779 -4.582 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.917 1.282 -4.840 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.187 2.901 -4.721 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.446 2.405 -3.565 1.00 0.00 H new ATOM 121 N ALA A 8 24.727 4.126 0.484 1.00 0.00 N ATOM 122 CA ALA A 8 24.151 5.221 1.264 1.00 0.00 C ATOM 123 C ALA A 8 25.224 5.976 2.052 1.00 0.00 C ATOM 124 O ALA A 8 25.093 7.177 2.295 1.00 0.00 O ATOM 125 CB ALA A 8 23.080 4.695 2.204 1.00 0.00 C ATOM 0 H ALA A 8 24.432 3.197 0.786 1.00 0.00 H new ATOM 0 HA ALA A 8 23.697 5.922 0.564 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.661 5.522 2.777 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.290 4.218 1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.520 3.967 2.886 1.00 0.00 H new ATOM 131 N ASP A 9 26.285 5.265 2.449 1.00 0.00 N ATOM 132 CA ASP A 9 27.379 5.870 3.209 1.00 0.00 C ATOM 133 C ASP A 9 28.281 6.744 2.322 1.00 0.00 C ATOM 134 O ASP A 9 29.175 7.423 2.830 1.00 0.00 O ATOM 135 CB ASP A 9 28.211 4.783 3.899 1.00 0.00 C ATOM 136 CG ASP A 9 28.893 5.286 5.157 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.223 5.353 6.209 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.097 5.614 5.090 1.00 0.00 O ATOM 0 H ASP A 9 26.407 4.271 2.256 1.00 0.00 H new ATOM 0 HA ASP A 9 26.933 6.518 3.964 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.566 3.941 4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 9 28.964 4.411 3.205 1.00 0.00 H new ATOM 143 N GLY A 10 28.038 6.735 1.004 1.00 0.00 N ATOM 144 CA GLY A 10 28.838 7.544 0.095 1.00 0.00 C ATOM 145 C GLY A 10 29.461 6.755 -1.050 1.00 0.00 C ATOM 146 O GLY A 10 30.038 7.349 -1.963 1.00 0.00 O ATOM 0 H GLY A 10 27.305 6.184 0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 10 28.211 8.334 -0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.632 8.031 0.661 1.00 0.00 H new ATOM 150 N GLY A 11 29.361 5.422 -1.009 1.00 0.00 N ATOM 151 CA GLY A 11 29.940 4.604 -2.062 1.00 0.00 C ATOM 152 C GLY A 11 31.456 4.708 -2.096 1.00 0.00 C ATOM 153 O GLY A 11 32.092 4.768 -1.044 1.00 0.00 O ATOM 0 H GLY A 11 28.892 4.900 -0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.651 3.564 -1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.534 4.912 -3.025 1.00 0.00 H new ATOM 157 N PRO A 12 32.071 4.732 -3.296 1.00 0.00 N ATOM 158 CA PRO A 12 33.533 4.835 -3.440 1.00 0.00 C ATOM 159 C PRO A 12 34.136 5.986 -2.627 1.00 0.00 C ATOM 160 O PRO A 12 35.232 5.855 -2.078 1.00 0.00 O ATOM 161 CB PRO A 12 33.719 5.094 -4.939 1.00 0.00 C ATOM 162 CG PRO A 12 32.528 4.477 -5.580 1.00 0.00 C ATOM 163 CD PRO A 12 31.393 4.656 -4.607 1.00 0.00 C ATOM 0 HA PRO A 12 34.036 3.941 -3.072 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.775 6.161 -5.152 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.643 4.647 -5.306 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.305 4.958 -6.532 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.700 3.421 -5.788 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.823 5.561 -4.817 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.693 3.822 -4.649 1.00 0.00 H new ATOM 171 N SER A 13 33.419 7.113 -2.563 1.00 0.00 N ATOM 172 CA SER A 13 33.886 8.292 -1.828 1.00 0.00 C ATOM 173 C SER A 13 33.983 8.036 -0.320 1.00 0.00 C ATOM 174 O SER A 13 34.818 8.638 0.358 1.00 0.00 O ATOM 175 CB SER A 13 32.965 9.487 -2.098 1.00 0.00 C ATOM 176 OG SER A 13 31.758 9.389 -1.359 1.00 0.00 O ATOM 0 H SER A 13 32.511 7.233 -3.013 1.00 0.00 H new ATOM 0 HA SER A 13 34.890 8.517 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.480 10.411 -1.836 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.738 9.540 -3.163 1.00 0.00 H new ATOM 0 HG SER A 13 31.248 8.611 -1.667 1.00 0.00 H new ATOM 182 N SER A 14 33.128 7.148 0.203 1.00 0.00 N ATOM 183 CA SER A 14 33.127 6.826 1.631 1.00 0.00 C ATOM 184 C SER A 14 34.517 6.398 2.115 1.00 0.00 C ATOM 185 O SER A 14 34.899 6.682 3.252 1.00 0.00 O ATOM 186 CB SER A 14 32.104 5.724 1.934 1.00 0.00 C ATOM 187 OG SER A 14 32.598 4.443 1.577 1.00 0.00 O ATOM 0 H SER A 14 32.430 6.642 -0.342 1.00 0.00 H new ATOM 0 HA SER A 14 32.847 7.732 2.169 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.857 5.737 2.996 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.181 5.924 1.390 1.00 0.00 H new ATOM 0 HG SER A 14 32.603 4.355 0.601 1.00 0.00 H new ATOM 193 N GLY A 15 35.265 5.712 1.246 1.00 0.00 N ATOM 194 CA GLY A 15 36.598 5.255 1.602 1.00 0.00 C ATOM 195 C GLY A 15 36.594 3.882 2.257 1.00 0.00 C ATOM 196 O GLY A 15 37.525 3.538 2.987 1.00 0.00 O ATOM 0 H GLY A 15 34.968 5.466 0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.218 5.223 0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.055 5.975 2.281 1.00 0.00 H new ATOM 200 N ARG A 16 35.544 3.097 1.997 1.00 0.00 N ATOM 201 CA ARG A 16 35.420 1.759 2.566 1.00 0.00 C ATOM 202 C ARG A 16 35.249 0.715 1.457 1.00 0.00 C ATOM 203 O ARG A 16 34.379 0.871 0.599 1.00 0.00 O ATOM 204 CB ARG A 16 34.219 1.711 3.515 1.00 0.00 C ATOM 205 CG ARG A 16 34.054 0.380 4.233 1.00 0.00 C ATOM 206 CD ARG A 16 33.441 0.564 5.612 1.00 0.00 C ATOM 207 NE ARG A 16 32.299 -0.326 5.829 1.00 0.00 N ATOM 208 CZ ARG A 16 32.369 -1.504 6.459 1.00 0.00 C ATOM 209 NH1 ARG A 16 33.529 -1.953 6.933 1.00 0.00 N ATOM 210 NH2 ARG A 16 31.272 -2.237 6.612 1.00 0.00 N ATOM 0 H ARG A 16 34.768 3.369 1.394 1.00 0.00 H new ATOM 0 HA ARG A 16 36.330 1.530 3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.323 2.503 4.257 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.312 1.922 2.949 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.423 -0.280 3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 16 35.025 -0.107 4.327 1.00 0.00 H new ATOM 0 HD2 ARG A 16 34.198 0.374 6.373 1.00 0.00 H new ATOM 0 HD3 ARG A 16 33.121 1.599 5.731 1.00 0.00 H new ATOM 0 HE ARG A 16 31.389 -0.028 5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 16 34.377 -1.397 6.818 1.00 0.00 H new ATOM 0 HH12 ARG A 16 33.570 -2.853 7.412 1.00 0.00 H new ATOM 0 HH21 ARG A 16 30.380 -1.901 6.250 1.00 0.00 H new ATOM 0 HH22 ARG A 16 31.322 -3.136 7.092 1.00 0.00 H new ATOM 224 N PRO A 17 36.064 -0.370 1.443 1.00 0.00 N ATOM 225 CA PRO A 17 35.952 -1.416 0.415 1.00 0.00 C ATOM 226 C PRO A 17 34.509 -1.892 0.226 1.00 0.00 C ATOM 227 O PRO A 17 33.826 -2.209 1.203 1.00 0.00 O ATOM 228 CB PRO A 17 36.811 -2.553 0.969 1.00 0.00 C ATOM 229 CG PRO A 17 37.819 -1.884 1.833 1.00 0.00 C ATOM 230 CD PRO A 17 37.144 -0.668 2.411 1.00 0.00 C ATOM 0 HA PRO A 17 36.270 -1.058 -0.564 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.210 -3.261 1.539 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.289 -3.115 0.166 1.00 0.00 H new ATOM 0 HG2 PRO A 17 38.158 -2.553 2.624 1.00 0.00 H new ATOM 0 HG3 PRO A 17 38.699 -1.602 1.256 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.746 -0.867 3.406 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.838 0.167 2.506 1.00 0.00 H new ATOM 238 N PRO A 18 34.018 -1.946 -1.031 1.00 0.00 N ATOM 239 CA PRO A 18 32.645 -2.385 -1.322 1.00 0.00 C ATOM 240 C PRO A 18 32.405 -3.838 -0.901 1.00 0.00 C ATOM 241 O PRO A 18 33.014 -4.757 -1.455 1.00 0.00 O ATOM 242 CB PRO A 18 32.527 -2.242 -2.851 1.00 0.00 C ATOM 243 CG PRO A 18 33.931 -2.211 -3.349 1.00 0.00 C ATOM 244 CD PRO A 18 34.751 -1.584 -2.258 1.00 0.00 C ATOM 0 HA PRO A 18 31.907 -1.798 -0.774 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.974 -3.076 -3.283 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.993 -1.331 -3.121 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.286 -3.217 -3.573 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.004 -1.634 -4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.770 -1.972 -2.247 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.823 -0.503 -2.379 1.00 0.00 H new ATOM 252 N PRO A 19 31.515 -4.065 0.089 1.00 0.00 N ATOM 253 CA PRO A 19 31.199 -5.416 0.582 1.00 0.00 C ATOM 254 C PRO A 19 30.656 -6.331 -0.516 1.00 0.00 C ATOM 255 O PRO A 19 30.406 -5.892 -1.642 1.00 0.00 O ATOM 256 CB PRO A 19 30.117 -5.173 1.646 1.00 0.00 C ATOM 257 CG PRO A 19 30.264 -3.743 2.032 1.00 0.00 C ATOM 258 CD PRO A 19 30.752 -3.030 0.806 1.00 0.00 C ATOM 0 HA PRO A 19 32.089 -5.919 0.962 1.00 0.00 H new ATOM 0 HB2 PRO A 19 29.122 -5.373 1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.255 -5.829 2.505 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.313 -3.331 2.370 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.970 -3.632 2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.925 -2.652 0.205 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.377 -2.174 1.061 1.00 0.00 H new