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=-0.27) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -80:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.977 -5.421 2.627 1.00 0.00 N ATOM 21 CA ALA A 2 26.002 -4.446 3.003 1.00 0.00 C ATOM 22 C ALA A 2 26.188 -3.384 1.918 1.00 0.00 C ATOM 23 O ALA A 2 26.484 -2.227 2.221 1.00 0.00 O ATOM 24 CB ALA A 2 27.324 -5.143 3.295 1.00 0.00 C ATOM 0 HA ALA A 2 25.663 -3.944 3.909 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.073 -4.401 3.573 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.190 -5.848 4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.657 -5.679 2.406 1.00 0.00 H new ATOM 30 N TYR A 3 26.007 -3.783 0.653 1.00 0.00 N ATOM 31 CA TYR A 3 26.150 -2.862 -0.476 1.00 0.00 C ATOM 32 C TYR A 3 25.157 -1.702 -0.371 1.00 0.00 C ATOM 33 O TYR A 3 25.479 -0.572 -0.742 1.00 0.00 O ATOM 34 CB TYR A 3 25.952 -3.604 -1.800 1.00 0.00 C ATOM 35 CG TYR A 3 26.503 -2.866 -3.001 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.860 -2.898 -3.302 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.664 -2.135 -3.834 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.362 -2.223 -4.398 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.160 -1.459 -4.932 1.00 0.00 C ATOM 40 CZ TYR A 3 27.509 -1.506 -5.209 1.00 0.00 C ATOM 41 OH TYR A 3 28.008 -0.833 -6.301 1.00 0.00 O ATOM 0 H TYR A 3 25.762 -4.737 0.388 1.00 0.00 H new ATOM 0 HA TYR A 3 27.159 -2.452 -0.447 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.431 -4.581 -1.734 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.887 -3.781 -1.951 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.532 -3.459 -2.669 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.606 -2.095 -3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.419 -2.257 -4.618 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.494 -0.897 -5.570 1.00 0.00 H new ATOM 0 HH TYR A 3 27.276 -0.379 -6.768 1.00 0.00 H new ATOM 51 N ALA A 4 23.957 -1.985 0.145 1.00 0.00 N ATOM 52 CA ALA A 4 22.928 -0.958 0.309 1.00 0.00 C ATOM 53 C ALA A 4 23.430 0.173 1.204 1.00 0.00 C ATOM 54 O ALA A 4 23.309 1.349 0.856 1.00 0.00 O ATOM 55 CB ALA A 4 21.654 -1.566 0.881 1.00 0.00 C ATOM 0 H ALA A 4 23.676 -2.915 0.455 1.00 0.00 H new ATOM 0 HA ALA A 4 22.702 -0.541 -0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.899 -0.788 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.282 -2.335 0.204 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.868 -2.011 1.853 1.00 0.00 H new ATOM 61 N GLN A 5 24.012 -0.194 2.349 1.00 0.00 N ATOM 62 CA GLN A 5 24.554 0.786 3.289 1.00 0.00 C ATOM 63 C GLN A 5 25.799 1.458 2.709 1.00 0.00 C ATOM 64 O GLN A 5 26.041 2.643 2.948 1.00 0.00 O ATOM 65 CB GLN A 5 24.895 0.117 4.625 1.00 0.00 C ATOM 66 CG GLN A 5 23.809 0.275 5.678 1.00 0.00 C ATOM 67 CD GLN A 5 23.951 1.560 6.474 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.670 2.648 5.972 1.00 0.00 O ATOM 69 NE2 GLN A 5 24.388 1.440 7.724 1.00 0.00 N ATOM 0 H GLN A 5 24.119 -1.164 2.646 1.00 0.00 H new ATOM 0 HA GLN A 5 23.794 1.548 3.461 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.074 -0.945 4.455 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.824 0.539 5.007 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.833 0.258 5.193 1.00 0.00 H new ATOM 0 HG3 GLN A 5 23.842 -0.575 6.359 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.609 0.518 8.101 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.502 2.270 8.306 1.00 0.00 H new ATOM 78 N TRP A 6 26.577 0.693 1.937 1.00 0.00 N ATOM 79 CA TRP A 6 27.792 1.206 1.305 1.00 0.00 C ATOM 80 C TRP A 6 27.470 2.400 0.406 1.00 0.00 C ATOM 81 O TRP A 6 28.138 3.434 0.475 1.00 0.00 O ATOM 82 CB TRP A 6 28.468 0.096 0.493 1.00 0.00 C ATOM 83 CG TRP A 6 29.791 0.492 -0.088 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.953 0.716 0.592 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.090 0.710 -1.472 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.952 1.062 -0.282 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.448 1.065 -1.555 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.339 0.639 -2.650 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.071 1.349 -2.767 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.961 0.920 -3.852 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.314 1.271 -3.901 1.00 0.00 C ATOM 0 H TRP A 6 26.384 -0.288 1.735 1.00 0.00 H new ATOM 0 HA TRP A 6 28.475 1.541 2.086 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.609 -0.775 1.133 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.803 -0.207 -0.316 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.069 0.633 1.663 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.914 1.281 -0.025 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.293 0.370 -2.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.115 1.621 -2.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.393 0.868 -4.769 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.770 1.485 -4.856 1.00 0.00 H new ATOM 102 N LEU A 7 26.430 2.255 -0.420 1.00 0.00 N ATOM 103 CA LEU A 7 26.003 3.325 -1.319 1.00 0.00 C ATOM 104 C LEU A 7 25.442 4.504 -0.522 1.00 0.00 C ATOM 105 O LEU A 7 25.650 5.663 -0.886 1.00 0.00 O ATOM 106 CB LEU A 7 24.943 2.813 -2.300 1.00 0.00 C ATOM 107 CG LEU A 7 25.438 1.806 -3.346 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.266 1.249 -4.141 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.460 2.445 -4.281 1.00 0.00 C ATOM 0 H LEU A 7 25.869 1.405 -0.483 1.00 0.00 H new ATOM 0 HA LEU A 7 26.874 3.661 -1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.139 2.350 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.513 3.668 -2.821 1.00 0.00 H new ATOM 0 HG LEU A 7 25.927 0.985 -2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.633 0.536 -4.879 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.573 0.747 -3.465 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.751 2.064 -4.649 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.794 1.709 -5.012 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.003 3.289 -4.798 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.315 2.795 -3.702 1.00 0.00 H new ATOM 121 N ALA A 8 24.736 4.196 0.571 1.00 0.00 N ATOM 122 CA ALA A 8 24.148 5.224 1.432 1.00 0.00 C ATOM 123 C ALA A 8 25.222 6.121 2.050 1.00 0.00 C ATOM 124 O ALA A 8 24.963 7.286 2.356 1.00 0.00 O ATOM 125 CB ALA A 8 23.302 4.583 2.520 1.00 0.00 C ATOM 0 H ALA A 8 24.558 3.240 0.880 1.00 0.00 H new ATOM 0 HA ALA A 8 23.509 5.852 0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.872 5.360 3.152 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.501 4.002 2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.926 3.926 3.127 1.00 0.00 H new ATOM 131 N ASP A 9 26.431 5.575 2.227 1.00 0.00 N ATOM 132 CA ASP A 9 27.543 6.331 2.802 1.00 0.00 C ATOM 133 C ASP A 9 28.338 7.079 1.720 1.00 0.00 C ATOM 134 O ASP A 9 29.480 7.484 1.952 1.00 0.00 O ATOM 135 CB ASP A 9 28.471 5.390 3.578 1.00 0.00 C ATOM 136 CG ASP A 9 29.039 6.036 4.827 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.369 5.981 5.881 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.152 6.599 4.751 1.00 0.00 O ATOM 0 H ASP A 9 26.661 4.613 1.979 1.00 0.00 H new ATOM 0 HA ASP A 9 27.126 7.073 3.483 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.922 4.490 3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.290 5.076 2.930 1.00 0.00 H new ATOM 143 N GLY A 10 27.732 7.264 0.541 1.00 0.00 N ATOM 144 CA GLY A 10 28.398 7.963 -0.545 1.00 0.00 C ATOM 145 C GLY A 10 29.223 7.045 -1.435 1.00 0.00 C ATOM 146 O GLY A 10 30.055 7.523 -2.208 1.00 0.00 O ATOM 0 H GLY A 10 26.790 6.940 0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.650 8.471 -1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.047 8.733 -0.128 1.00 0.00 H new ATOM 150 N GLY A 11 28.996 5.729 -1.334 1.00 0.00 N ATOM 151 CA GLY A 11 29.739 4.780 -2.149 1.00 0.00 C ATOM 152 C GLY A 11 31.243 4.907 -1.959 1.00 0.00 C ATOM 153 O GLY A 11 31.711 4.985 -0.823 1.00 0.00 O ATOM 0 H GLY A 11 28.313 5.309 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.428 3.766 -1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.493 4.937 -3.199 1.00 0.00 H new ATOM 157 N PRO A 12 32.034 4.937 -3.056 1.00 0.00 N ATOM 158 CA PRO A 12 33.500 5.067 -2.980 1.00 0.00 C ATOM 159 C PRO A 12 33.951 6.214 -2.069 1.00 0.00 C ATOM 160 O PRO A 12 34.987 6.117 -1.410 1.00 0.00 O ATOM 161 CB PRO A 12 33.904 5.360 -4.428 1.00 0.00 C ATOM 162 CG PRO A 12 32.838 4.736 -5.254 1.00 0.00 C ATOM 163 CD PRO A 12 31.565 4.845 -4.457 1.00 0.00 C ATOM 0 HA PRO A 12 33.959 4.173 -2.557 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.969 6.433 -4.611 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.882 4.937 -4.659 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.741 5.246 -6.213 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.073 3.694 -5.469 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.987 5.723 -4.744 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.923 3.977 -4.608 1.00 0.00 H new ATOM 171 N SER A 13 33.169 7.300 -2.045 1.00 0.00 N ATOM 172 CA SER A 13 33.485 8.474 -1.224 1.00 0.00 C ATOM 173 C SER A 13 33.660 8.108 0.254 1.00 0.00 C ATOM 174 O SER A 13 34.473 8.715 0.953 1.00 0.00 O ATOM 175 CB SER A 13 32.391 9.535 -1.368 1.00 0.00 C ATOM 176 OG SER A 13 32.784 10.761 -0.774 1.00 0.00 O ATOM 0 H SER A 13 32.310 7.390 -2.587 1.00 0.00 H new ATOM 0 HA SER A 13 34.432 8.876 -1.585 1.00 0.00 H new ATOM 0 HB2 SER A 13 32.171 9.693 -2.424 1.00 0.00 H new ATOM 0 HB3 SER A 13 31.472 9.180 -0.901 1.00 0.00 H new ATOM 0 HG SER A 13 32.068 11.421 -0.882 1.00 0.00 H new ATOM 182 N SER A 14 32.895 7.116 0.722 1.00 0.00 N ATOM 183 CA SER A 14 32.965 6.671 2.113 1.00 0.00 C ATOM 184 C SER A 14 34.396 6.305 2.521 1.00 0.00 C ATOM 185 O SER A 14 34.779 6.476 3.679 1.00 0.00 O ATOM 186 CB SER A 14 32.041 5.468 2.326 1.00 0.00 C ATOM 187 OG SER A 14 32.566 4.299 1.719 1.00 0.00 O ATOM 0 H SER A 14 32.219 6.606 0.154 1.00 0.00 H new ATOM 0 HA SER A 14 32.639 7.500 2.742 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.905 5.296 3.394 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.057 5.685 1.911 1.00 0.00 H new ATOM 0 HG SER A 14 32.374 4.315 0.758 1.00 0.00 H new ATOM 193 N GLY A 15 35.176 5.793 1.565 1.00 0.00 N ATOM 194 CA GLY A 15 36.547 5.400 1.846 1.00 0.00 C ATOM 195 C GLY A 15 36.657 3.942 2.262 1.00 0.00 C ATOM 196 O GLY A 15 37.614 3.554 2.935 1.00 0.00 O ATOM 0 H GLY A 15 34.879 5.644 0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.160 5.570 0.961 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.949 6.032 2.638 1.00 0.00 H new ATOM 200 N ARG A 16 35.671 3.134 1.862 1.00 0.00 N ATOM 201 CA ARG A 16 35.645 1.713 2.191 1.00 0.00 C ATOM 202 C ARG A 16 35.379 0.885 0.930 1.00 0.00 C ATOM 203 O ARG A 16 34.654 1.330 0.038 1.00 0.00 O ATOM 204 CB ARG A 16 34.566 1.454 3.257 1.00 0.00 C ATOM 205 CG ARG A 16 34.117 0.003 3.377 1.00 0.00 C ATOM 206 CD ARG A 16 34.486 -0.587 4.730 1.00 0.00 C ATOM 207 NE ARG A 16 33.313 -1.063 5.465 1.00 0.00 N ATOM 208 CZ ARG A 16 33.321 -1.386 6.761 1.00 0.00 C ATOM 209 NH1 ARG A 16 34.441 -1.286 7.475 1.00 0.00 N ATOM 210 NH2 ARG A 16 32.207 -1.811 7.346 1.00 0.00 N ATOM 0 H ARG A 16 34.876 3.447 1.305 1.00 0.00 H new ATOM 0 HA ARG A 16 36.613 1.413 2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.946 1.783 4.224 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.696 2.070 3.030 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.038 -0.058 3.235 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.576 -0.587 2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 16 35.182 -1.413 4.586 1.00 0.00 H new ATOM 0 HD3 ARG A 16 35.004 0.166 5.324 1.00 0.00 H new ATOM 0 HE ARG A 16 32.434 -1.154 4.955 1.00 0.00 H new ATOM 0 HH11 ARG A 16 35.301 -0.961 7.033 1.00 0.00 H new ATOM 0 HH12 ARG A 16 34.439 -1.535 8.464 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.346 -1.891 6.806 1.00 0.00 H new ATOM 0 HH22 ARG A 16 32.213 -2.058 8.336 1.00 0.00 H new ATOM 224 N PRO A 17 35.958 -0.333 0.825 1.00 0.00 N ATOM 225 CA PRO A 17 35.758 -1.192 -0.347 1.00 0.00 C ATOM 226 C PRO A 17 34.339 -1.761 -0.409 1.00 0.00 C ATOM 227 O PRO A 17 33.726 -2.029 0.626 1.00 0.00 O ATOM 228 CB PRO A 17 36.783 -2.311 -0.154 1.00 0.00 C ATOM 229 CG PRO A 17 37.019 -2.368 1.316 1.00 0.00 C ATOM 230 CD PRO A 17 36.843 -0.964 1.828 1.00 0.00 C ATOM 0 HA PRO A 17 35.886 -0.645 -1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.405 -3.262 -0.530 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.706 -2.099 -0.694 1.00 0.00 H new ATOM 0 HG2 PRO A 17 36.315 -3.048 1.796 1.00 0.00 H new ATOM 0 HG3 PRO A 17 38.020 -2.739 1.535 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.394 -0.953 2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.797 -0.443 1.904 1.00 0.00 H new ATOM 238 N PRO A 18 33.796 -1.948 -1.629 1.00 0.00 N ATOM 239 CA PRO A 18 32.442 -2.485 -1.823 1.00 0.00 C ATOM 240 C PRO A 18 32.279 -3.881 -1.216 1.00 0.00 C ATOM 241 O PRO A 18 32.973 -4.820 -1.612 1.00 0.00 O ATOM 242 CB PRO A 18 32.283 -2.542 -3.354 1.00 0.00 C ATOM 243 CG PRO A 18 33.673 -2.479 -3.891 1.00 0.00 C ATOM 244 CD PRO A 18 34.455 -1.653 -2.912 1.00 0.00 C ATOM 0 HA PRO A 18 31.690 -1.868 -1.331 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.781 -3.459 -3.664 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.681 -1.710 -3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.100 -3.477 -3.988 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.688 -2.028 -4.883 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.508 -1.933 -2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.411 -0.591 -3.154 1.00 0.00 H new ATOM 252 N PRO A 19 31.360 -4.035 -0.236 1.00 0.00 N ATOM 253 CA PRO A 19 31.109 -5.325 0.431 1.00 0.00 C ATOM 254 C PRO A 19 30.755 -6.443 -0.550 1.00 0.00 C ATOM 255 O PRO A 19 30.473 -6.192 -1.724 1.00 0.00 O ATOM 256 CB PRO A 19 29.910 -5.030 1.343 1.00 0.00 C ATOM 257 CG PRO A 19 29.948 -3.560 1.564 1.00 0.00 C ATOM 258 CD PRO A 19 30.500 -2.965 0.300 1.00 0.00 C ATOM 0 HA PRO A 19 31.995 -5.679 0.957 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.974 -5.335 0.875 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.987 -5.573 2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.952 -3.171 1.775 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.576 -3.310 2.419 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.707 -2.700 -0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.067 -2.056 0.499 1.00 0.00 H new