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= -0.545 K(o=-0.55,f=-2.8!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -89:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.727 -5.360 2.881 1.00 0.00 N ATOM 21 CA ALA A 2 25.646 -4.288 3.272 1.00 0.00 C ATOM 22 C ALA A 2 25.882 -3.300 2.126 1.00 0.00 C ATOM 23 O ALA A 2 26.124 -2.117 2.369 1.00 0.00 O ATOM 24 CB ALA A 2 26.971 -4.868 3.753 1.00 0.00 C ATOM 0 HA ALA A 2 25.182 -3.741 4.092 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.641 -4.057 4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.795 -5.514 4.613 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.426 -5.449 2.951 1.00 0.00 H new ATOM 30 N TYR A 3 25.807 -3.787 0.882 1.00 0.00 N ATOM 31 CA TYR A 3 26.010 -2.937 -0.295 1.00 0.00 C ATOM 32 C TYR A 3 25.013 -1.779 -0.315 1.00 0.00 C ATOM 33 O TYR A 3 25.372 -0.654 -0.669 1.00 0.00 O ATOM 34 CB TYR A 3 25.886 -3.761 -1.579 1.00 0.00 C ATOM 35 CG TYR A 3 26.407 -3.049 -2.810 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.770 -2.971 -3.068 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.532 -2.457 -3.713 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.246 -2.322 -4.191 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.003 -1.807 -4.839 1.00 0.00 C ATOM 40 CZ TYR A 3 27.359 -1.741 -5.073 1.00 0.00 C ATOM 41 OH TYR A 3 27.830 -1.093 -6.192 1.00 0.00 O ATOM 0 H TYR A 3 25.608 -4.764 0.665 1.00 0.00 H new ATOM 0 HA TYR A 3 27.016 -2.521 -0.238 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.430 -4.697 -1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.839 -4.019 -1.735 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.468 -3.425 -2.380 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.468 -2.505 -3.533 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.309 -2.270 -4.377 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.311 -1.353 -5.532 1.00 0.00 H new ATOM 0 HH TYR A 3 27.075 -0.741 -6.708 1.00 0.00 H new ATOM 51 N ALA A 4 23.765 -2.055 0.075 1.00 0.00 N ATOM 52 CA ALA A 4 22.727 -1.027 0.112 1.00 0.00 C ATOM 53 C ALA A 4 23.132 0.115 1.043 1.00 0.00 C ATOM 54 O ALA A 4 23.010 1.289 0.688 1.00 0.00 O ATOM 55 CB ALA A 4 21.396 -1.624 0.549 1.00 0.00 C ATOM 0 H ALA A 4 23.452 -2.980 0.368 1.00 0.00 H new ATOM 0 HA ALA A 4 22.610 -0.625 -0.894 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.636 -0.843 0.570 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.098 -2.401 -0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.500 -2.056 1.544 1.00 0.00 H new ATOM 61 N GLN A 5 23.632 -0.240 2.229 1.00 0.00 N ATOM 62 CA GLN A 5 24.075 0.751 3.210 1.00 0.00 C ATOM 63 C GLN A 5 25.387 1.403 2.769 1.00 0.00 C ATOM 64 O GLN A 5 25.628 2.577 3.052 1.00 0.00 O ATOM 65 CB GLN A 5 24.247 0.104 4.587 1.00 0.00 C ATOM 66 CG GLN A 5 22.928 -0.179 5.295 1.00 0.00 C ATOM 67 CD GLN A 5 22.706 -1.657 5.570 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.309 -2.521 4.932 1.00 0.00 O ATOM 69 NE2 GLN A 5 21.829 -1.956 6.524 1.00 0.00 N ATOM 0 H GLN A 5 23.740 -1.208 2.533 1.00 0.00 H new ATOM 0 HA GLN A 5 23.310 1.524 3.278 1.00 0.00 H new ATOM 0 HB2 GLN A 5 24.797 -0.830 4.474 1.00 0.00 H new ATOM 0 HB3 GLN A 5 24.854 0.758 5.214 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.903 0.368 6.238 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.107 0.199 4.686 1.00 0.00 H new ATOM 0 HE21 GLN A 5 21.351 -1.210 7.029 1.00 0.00 H new ATOM 0 HE22 GLN A 5 21.635 -2.931 6.751 1.00 0.00 H new ATOM 78 N TRP A 6 26.226 0.634 2.068 1.00 0.00 N ATOM 79 CA TRP A 6 27.509 1.131 1.573 1.00 0.00 C ATOM 80 C TRP A 6 27.300 2.320 0.634 1.00 0.00 C ATOM 81 O TRP A 6 27.978 3.342 0.756 1.00 0.00 O ATOM 82 CB TRP A 6 28.272 0.011 0.848 1.00 0.00 C ATOM 83 CG TRP A 6 29.551 0.470 0.216 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.685 0.875 0.858 1.00 0.00 C ATOM 85 CD2 TRP A 6 29.825 0.573 -1.186 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.644 1.228 -0.058 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.143 1.050 -1.318 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.085 0.310 -2.341 1.00 0.00 C ATOM 89 CZ2 TRP A 6 31.733 1.268 -2.561 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.675 0.527 -3.572 1.00 0.00 C ATOM 91 CH2 TRP A 6 30.988 1.000 -3.671 1.00 0.00 C ATOM 0 H TRP A 6 26.036 -0.340 1.831 1.00 0.00 H new ATOM 0 HA TRP A 6 28.100 1.464 2.426 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.493 -0.786 1.558 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.629 -0.417 0.079 1.00 0.00 H new ATOM 0 HD1 TRP A 6 30.810 0.912 1.930 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.579 1.568 0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.071 -0.056 -2.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 32.745 1.636 -2.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.113 0.328 -4.473 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.421 1.156 -4.648 1.00 0.00 H new ATOM 102 N LEU A 7 26.350 2.180 -0.295 1.00 0.00 N ATOM 103 CA LEU A 7 26.040 3.244 -1.248 1.00 0.00 C ATOM 104 C LEU A 7 25.541 4.491 -0.519 1.00 0.00 C ATOM 105 O LEU A 7 25.928 5.611 -0.854 1.00 0.00 O ATOM 106 CB LEU A 7 24.983 2.773 -2.254 1.00 0.00 C ATOM 107 CG LEU A 7 25.430 1.656 -3.207 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.248 1.144 -4.017 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.542 2.137 -4.132 1.00 0.00 C ATOM 0 H LEU A 7 25.783 1.339 -0.406 1.00 0.00 H new ATOM 0 HA LEU A 7 26.955 3.493 -1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.109 2.427 -1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.666 3.629 -2.849 1.00 0.00 H new ATOM 0 HG LEU A 7 25.823 0.836 -2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.582 0.352 -4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.487 0.751 -3.342 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.826 1.961 -4.602 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.839 1.325 -4.796 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.184 2.978 -4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.400 2.452 -3.537 1.00 0.00 H new ATOM 121 N ALA A 8 24.687 4.283 0.489 1.00 0.00 N ATOM 122 CA ALA A 8 24.141 5.385 1.280 1.00 0.00 C ATOM 123 C ALA A 8 25.228 6.063 2.113 1.00 0.00 C ATOM 124 O ALA A 8 25.160 7.265 2.371 1.00 0.00 O ATOM 125 CB ALA A 8 23.021 4.887 2.180 1.00 0.00 C ATOM 0 H ALA A 8 24.360 3.360 0.775 1.00 0.00 H new ATOM 0 HA ALA A 8 23.737 6.124 0.589 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.625 5.719 2.762 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.225 4.461 1.569 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.409 4.124 2.855 1.00 0.00 H new ATOM 131 N ASP A 9 26.230 5.283 2.530 1.00 0.00 N ATOM 132 CA ASP A 9 27.332 5.807 3.333 1.00 0.00 C ATOM 133 C ASP A 9 28.307 6.641 2.488 1.00 0.00 C ATOM 134 O ASP A 9 29.188 7.306 3.036 1.00 0.00 O ATOM 135 CB ASP A 9 28.077 4.659 4.026 1.00 0.00 C ATOM 136 CG ASP A 9 28.820 5.114 5.266 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.174 5.261 6.325 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.048 5.324 5.179 1.00 0.00 O ATOM 0 H ASP A 9 26.298 4.287 2.323 1.00 0.00 H new ATOM 0 HA ASP A 9 26.905 6.466 4.089 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.365 3.880 4.298 1.00 0.00 H new ATOM 0 HB3 ASP A 9 28.784 4.214 3.326 1.00 0.00 H new ATOM 143 N GLY A 10 28.142 6.617 1.158 1.00 0.00 N ATOM 144 CA GLY A 10 29.015 7.391 0.287 1.00 0.00 C ATOM 145 C GLY A 10 29.571 6.606 -0.895 1.00 0.00 C ATOM 146 O GLY A 10 30.125 7.203 -1.820 1.00 0.00 O ATOM 0 H GLY A 10 27.423 6.078 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 10 28.463 8.252 -0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.847 7.778 0.876 1.00 0.00 H new ATOM 150 N GLY A 11 29.439 5.275 -0.871 1.00 0.00 N ATOM 151 CA GLY A 11 29.954 4.457 -1.957 1.00 0.00 C ATOM 152 C GLY A 11 31.460 4.590 -2.102 1.00 0.00 C ATOM 153 O GLY A 11 32.167 4.692 -1.099 1.00 0.00 O ATOM 0 H GLY A 11 28.986 4.754 -0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.697 3.413 -1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.472 4.748 -2.891 1.00 0.00 H new ATOM 157 N PRO A 12 31.987 4.596 -3.342 1.00 0.00 N ATOM 158 CA PRO A 12 33.431 4.730 -3.587 1.00 0.00 C ATOM 159 C PRO A 12 34.049 5.923 -2.847 1.00 0.00 C ATOM 160 O PRO A 12 35.201 5.862 -2.415 1.00 0.00 O ATOM 161 CB PRO A 12 33.510 4.954 -5.102 1.00 0.00 C ATOM 162 CG PRO A 12 32.290 4.301 -5.646 1.00 0.00 C ATOM 163 CD PRO A 12 31.222 4.473 -4.599 1.00 0.00 C ATOM 0 HA PRO A 12 33.983 3.859 -3.233 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.532 6.017 -5.344 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.415 4.513 -5.521 1.00 0.00 H new ATOM 0 HG2 PRO A 12 31.990 4.760 -6.588 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.471 3.245 -5.849 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.615 5.358 -4.787 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.544 3.620 -4.574 1.00 0.00 H new ATOM 171 N SER A 13 33.276 7.005 -2.714 1.00 0.00 N ATOM 172 CA SER A 13 33.742 8.218 -2.038 1.00 0.00 C ATOM 173 C SER A 13 33.862 8.027 -0.522 1.00 0.00 C ATOM 174 O SER A 13 34.721 8.640 0.113 1.00 0.00 O ATOM 175 CB SER A 13 32.799 9.388 -2.338 1.00 0.00 C ATOM 176 OG SER A 13 32.529 9.488 -3.726 1.00 0.00 O ATOM 0 H SER A 13 32.321 7.065 -3.067 1.00 0.00 H new ATOM 0 HA SER A 13 34.737 8.438 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.865 9.254 -1.792 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.245 10.317 -1.984 1.00 0.00 H new ATOM 0 HG SER A 13 31.924 10.242 -3.888 1.00 0.00 H new ATOM 182 N SER A 14 32.999 7.182 0.056 1.00 0.00 N ATOM 183 CA SER A 14 33.017 6.925 1.499 1.00 0.00 C ATOM 184 C SER A 14 34.409 6.499 1.978 1.00 0.00 C ATOM 185 O SER A 14 34.817 6.838 3.090 1.00 0.00 O ATOM 186 CB SER A 14 31.984 5.852 1.868 1.00 0.00 C ATOM 187 OG SER A 14 32.455 4.549 1.565 1.00 0.00 O ATOM 0 H SER A 14 32.281 6.666 -0.453 1.00 0.00 H new ATOM 0 HA SER A 14 32.758 7.857 2.001 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.753 5.918 2.931 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.056 6.039 1.328 1.00 0.00 H new ATOM 0 HG SER A 14 32.205 4.316 0.646 1.00 0.00 H new ATOM 193 N GLY A 15 35.127 5.751 1.136 1.00 0.00 N ATOM 194 CA GLY A 15 36.459 5.289 1.493 1.00 0.00 C ATOM 195 C GLY A 15 36.443 3.949 2.211 1.00 0.00 C ATOM 196 O GLY A 15 37.382 3.622 2.940 1.00 0.00 O ATOM 0 H GLY A 15 34.807 5.458 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.064 5.206 0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.938 6.032 2.130 1.00 0.00 H new ATOM 200 N ARG A 16 35.375 3.173 2.006 1.00 0.00 N ATOM 201 CA ARG A 16 35.238 1.864 2.637 1.00 0.00 C ATOM 202 C ARG A 16 35.052 0.775 1.574 1.00 0.00 C ATOM 203 O ARG A 16 34.145 0.878 0.749 1.00 0.00 O ATOM 204 CB ARG A 16 34.041 1.872 3.595 1.00 0.00 C ATOM 205 CG ARG A 16 33.781 0.533 4.269 1.00 0.00 C ATOM 206 CD ARG A 16 32.932 0.697 5.520 1.00 0.00 C ATOM 207 NE ARG A 16 31.499 0.674 5.219 1.00 0.00 N ATOM 208 CZ ARG A 16 30.608 1.550 5.700 1.00 0.00 C ATOM 209 NH1 ARG A 16 30.985 2.521 6.532 1.00 0.00 N ATOM 210 NH2 ARG A 16 29.329 1.449 5.351 1.00 0.00 N ATOM 0 H ARG A 16 34.592 3.433 1.406 1.00 0.00 H new ATOM 0 HA ARG A 16 36.146 1.649 3.200 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.208 2.628 4.363 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.149 2.169 3.044 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.278 -0.136 3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.730 0.065 4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.167 -0.101 6.224 1.00 0.00 H new ATOM 0 HD3 ARG A 16 33.185 1.638 6.008 1.00 0.00 H new ATOM 0 HE ARG A 16 31.156 -0.060 4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 16 31.963 2.603 6.810 1.00 0.00 H new ATOM 0 HH12 ARG A 16 30.295 3.181 6.891 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.030 0.706 4.719 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.647 2.114 5.715 1.00 0.00 H new ATOM 224 N PRO A 17 35.898 -0.286 1.564 1.00 0.00 N ATOM 225 CA PRO A 17 35.777 -1.369 0.575 1.00 0.00 C ATOM 226 C PRO A 17 34.341 -1.892 0.458 1.00 0.00 C ATOM 227 O PRO A 17 33.720 -2.235 1.468 1.00 0.00 O ATOM 228 CB PRO A 17 36.692 -2.460 1.127 1.00 0.00 C ATOM 229 CG PRO A 17 37.717 -1.730 1.921 1.00 0.00 C ATOM 230 CD PRO A 17 37.028 -0.520 2.493 1.00 0.00 C ATOM 0 HA PRO A 17 36.045 -1.034 -0.427 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.138 -3.164 1.748 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.151 -3.036 0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 17 38.116 -2.362 2.715 1.00 0.00 H new ATOM 0 HG3 PRO A 17 38.559 -1.437 1.293 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.679 -0.701 3.510 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.697 0.340 2.534 1.00 0.00 H new ATOM 238 N PRO A 18 33.786 -1.954 -0.772 1.00 0.00 N ATOM 239 CA PRO A 18 32.414 -2.434 -0.995 1.00 0.00 C ATOM 240 C PRO A 18 32.235 -3.896 -0.578 1.00 0.00 C ATOM 241 O PRO A 18 33.063 -4.746 -0.914 1.00 0.00 O ATOM 242 CB PRO A 18 32.209 -2.287 -2.512 1.00 0.00 C ATOM 243 CG PRO A 18 33.580 -2.197 -3.087 1.00 0.00 C ATOM 244 CD PRO A 18 34.441 -1.559 -2.034 1.00 0.00 C ATOM 0 HA PRO A 18 31.693 -1.871 -0.401 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.667 -3.140 -2.920 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.625 -1.397 -2.746 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.956 -3.186 -3.350 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.580 -1.603 -4.001 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.469 -1.919 -2.083 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.477 -0.475 -2.146 1.00 0.00 H new ATOM 252 N PRO A 19 31.147 -4.209 0.161 1.00 0.00 N ATOM 253 CA PRO A 19 30.854 -5.579 0.620 1.00 0.00 C ATOM 254 C PRO A 19 30.916 -6.612 -0.509 1.00 0.00 C ATOM 255 O PRO A 19 30.980 -6.258 -1.688 1.00 0.00 O ATOM 256 CB PRO A 19 29.423 -5.472 1.157 1.00 0.00 C ATOM 257 CG PRO A 19 29.285 -4.052 1.575 1.00 0.00 C ATOM 258 CD PRO A 19 30.115 -3.251 0.610 1.00 0.00 C ATOM 0 HA PRO A 19 31.584 -5.920 1.354 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.692 -5.733 0.392 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.262 -6.150 1.996 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.242 -3.737 1.547 1.00 0.00 H new ATOM 0 HG3 PRO A 19 29.633 -3.911 2.598 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.517 -2.885 -0.225 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.559 -2.379 1.091 1.00 0.00 H new