USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.490 2.810 4.910 1.00 0.00 N ATOM 42 CA PRO A 3 27.885 1.597 4.346 1.00 0.00 C ATOM 43 C PRO A 3 26.485 1.857 3.782 1.00 0.00 C ATOM 44 O PRO A 3 25.595 2.310 4.505 1.00 0.00 O ATOM 45 CB PRO A 3 27.789 0.632 5.532 1.00 0.00 C ATOM 46 CG PRO A 3 28.711 1.158 6.581 1.00 0.00 C ATOM 47 CD PRO A 3 28.939 2.619 6.303 1.00 0.00 C ATOM 0 HA PRO A 3 28.478 1.213 3.516 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.767 0.577 5.906 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.074 -0.377 5.235 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.279 1.021 7.572 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.656 0.614 6.567 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.372 3.246 6.991 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.989 2.885 6.420 1.00 0.00 H new ATOM 55 N PRO A 4 26.269 1.576 2.481 1.00 0.00 N ATOM 56 CA PRO A 4 24.971 1.784 1.834 1.00 0.00 C ATOM 57 C PRO A 4 23.994 0.634 2.090 1.00 0.00 C ATOM 58 O PRO A 4 24.406 -0.512 2.283 1.00 0.00 O ATOM 59 CB PRO A 4 25.342 1.868 0.356 1.00 0.00 C ATOM 60 CG PRO A 4 26.535 0.983 0.213 1.00 0.00 C ATOM 61 CD PRO A 4 27.317 1.093 1.500 1.00 0.00 C ATOM 0 HA PRO A 4 24.455 2.666 2.212 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.521 1.532 -0.278 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.572 2.892 0.063 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.232 -0.048 0.032 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.144 1.290 -0.637 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.742 0.135 1.800 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.145 1.796 1.413 1.00 0.00 H new ATOM 69 N SER A 5 22.696 0.953 2.097 1.00 0.00 N ATOM 70 CA SER A 5 21.648 -0.048 2.324 1.00 0.00 C ATOM 71 C SER A 5 21.627 -1.105 1.219 1.00 0.00 C ATOM 72 O SER A 5 21.778 -2.298 1.490 1.00 0.00 O ATOM 73 CB SER A 5 20.276 0.630 2.424 1.00 0.00 C ATOM 74 OG SER A 5 20.190 1.451 3.576 1.00 0.00 O ATOM 0 H SER A 5 22.345 1.899 1.948 1.00 0.00 H new ATOM 0 HA SER A 5 21.873 -0.550 3.265 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.099 1.231 1.532 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.494 -0.129 2.457 1.00 0.00 H new ATOM 0 HG SER A 5 19.306 1.871 3.613 1.00 0.00 H new ATOM 80 N ASP A 6 21.433 -0.657 -0.026 1.00 0.00 N ATOM 81 CA ASP A 6 21.340 -1.558 -1.180 1.00 0.00 C ATOM 82 C ASP A 6 22.398 -2.664 -1.118 1.00 0.00 C ATOM 83 O ASP A 6 23.485 -2.466 -0.573 1.00 0.00 O ATOM 84 CB ASP A 6 21.486 -0.771 -2.491 1.00 0.00 C ATOM 85 CG ASP A 6 20.282 0.104 -2.800 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.256 -0.026 -2.103 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.368 0.921 -3.742 1.00 0.00 O1- ATOM 0 H ASP A 6 21.337 0.331 -0.261 1.00 0.00 H new ATOM 0 HA ASP A 6 20.356 -2.027 -1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.377 -0.146 -2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.639 -1.471 -3.313 1.00 0.00 H new ATOM 105 N ALA A 8 23.895 -4.346 -3.788 1.00 0.00 N ATOM 106 CA ALA A 8 24.945 -4.201 -4.798 1.00 0.00 C ATOM 107 C ALA A 8 26.065 -3.281 -4.313 1.00 0.00 C ATOM 108 O ALA A 8 27.238 -3.666 -4.316 1.00 0.00 O ATOM 109 CB ALA A 8 24.356 -3.678 -6.102 1.00 0.00 C ATOM 0 HA ALA A 8 25.377 -5.186 -4.974 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.148 -3.575 -6.844 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.605 -4.378 -6.468 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.893 -2.707 -5.928 1.00 0.00 H new ATOM 115 N ALA A 9 25.699 -2.068 -3.892 1.00 0.00 N ATOM 116 CA ALA A 9 26.685 -1.055 -3.521 1.00 0.00 C ATOM 117 C ALA A 9 27.467 -1.470 -2.272 1.00 0.00 C ATOM 118 O ALA A 9 28.628 -1.094 -2.114 1.00 0.00 O ATOM 119 CB ALA A 9 26.017 0.294 -3.307 1.00 0.00 C ATOM 0 H ALA A 9 24.729 -1.766 -3.800 1.00 0.00 H new ATOM 0 HA ALA A 9 27.392 -0.965 -4.345 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.769 1.033 -3.032 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.522 0.605 -4.227 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.280 0.212 -2.509 1.00 0.00 H new ATOM 125 N TYR A 10 26.829 -2.250 -1.393 1.00 0.00 N ATOM 126 CA TYR A 10 27.466 -2.695 -0.152 1.00 0.00 C ATOM 127 C TYR A 10 28.732 -3.509 -0.447 1.00 0.00 C ATOM 128 O TYR A 10 29.699 -3.459 0.317 1.00 0.00 O ATOM 129 CB TYR A 10 26.485 -3.523 0.690 1.00 0.00 C ATOM 130 CG TYR A 10 27.055 -4.002 2.005 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.192 -3.135 3.082 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.460 -5.322 2.170 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.715 -3.570 4.285 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.984 -5.762 3.370 1.00 0.00 C ATOM 135 CZ TYR A 10 28.109 -4.882 4.424 1.00 0.00 C ATOM 136 OH TYR A 10 28.631 -5.319 5.621 1.00 0.00 O ATOM 0 H TYR A 10 25.874 -2.585 -1.519 1.00 0.00 H new ATOM 0 HA TYR A 10 27.753 -1.810 0.416 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.596 -2.923 0.888 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.163 -4.387 0.109 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.885 -2.105 2.977 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.363 -6.014 1.347 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.814 -2.884 5.113 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.294 -6.790 3.482 1.00 0.00 H new ATOM 0 HH TYR A 10 28.858 -6.270 5.551 1.00 0.00 H new ATOM 146 N ALA A 11 28.721 -4.249 -1.562 1.00 0.00 N ATOM 147 CA ALA A 11 29.858 -5.083 -1.950 1.00 0.00 C ATOM 148 C ALA A 11 31.041 -4.218 -2.380 1.00 0.00 C ATOM 149 O ALA A 11 32.145 -4.363 -1.854 1.00 0.00 O ATOM 150 CB ALA A 11 29.460 -6.040 -3.065 1.00 0.00 C ATOM 0 H ALA A 11 27.935 -4.285 -2.211 1.00 0.00 H new ATOM 0 HA ALA A 11 30.164 -5.670 -1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.318 -6.653 -3.342 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.650 -6.683 -2.721 1.00 0.00 H new ATOM 0 HB3 ALA A 11 29.127 -5.470 -3.932 1.00 0.00 H new ATOM 156 N GLN A 12 30.797 -3.309 -3.330 1.00 0.00 N ATOM 157 CA GLN A 12 31.841 -2.406 -3.818 1.00 0.00 C ATOM 158 C GLN A 12 32.376 -1.545 -2.674 1.00 0.00 C ATOM 159 O GLN A 12 33.566 -1.229 -2.628 1.00 0.00 O ATOM 160 CB GLN A 12 31.303 -1.515 -4.940 1.00 0.00 C ATOM 161 CG GLN A 12 32.368 -1.075 -5.934 1.00 0.00 C ATOM 162 CD GLN A 12 32.867 -2.215 -6.802 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.121 -2.763 -7.616 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.133 -2.582 -6.634 1.00 0.00 N ATOM 0 H GLN A 12 29.888 -3.180 -3.774 1.00 0.00 H new ATOM 0 HA GLN A 12 32.657 -3.010 -4.216 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.519 -2.052 -5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.841 -0.631 -4.500 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.962 -0.290 -6.571 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.209 -0.642 -5.392 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.717 -2.102 -5.949 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.521 -3.344 -7.190 1.00 0.00 H new ATOM 173 N TRP A 13 31.486 -1.188 -1.741 1.00 0.00 N ATOM 174 CA TRP A 13 31.856 -0.386 -0.578 1.00 0.00 C ATOM 175 C TRP A 13 32.974 -1.082 0.200 1.00 0.00 C ATOM 176 O TRP A 13 33.969 -0.455 0.562 1.00 0.00 O ATOM 177 CB TRP A 13 30.630 -0.171 0.316 1.00 0.00 C ATOM 178 CG TRP A 13 30.900 0.637 1.549 1.00 0.00 C ATOM 179 CD1 TRP A 13 30.982 1.996 1.644 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.112 0.129 2.869 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.234 2.363 2.944 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.319 1.234 3.715 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.147 -1.154 3.415 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.558 1.091 5.080 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.385 -1.297 4.768 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.587 -0.180 5.587 1.00 0.00 C ATOM 0 H TRP A 13 30.500 -1.446 -1.773 1.00 0.00 H new ATOM 0 HA TRP A 13 32.219 0.586 -0.911 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.853 0.324 -0.266 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.236 -1.143 0.612 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.866 2.682 0.818 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.340 3.320 3.280 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.991 -2.021 2.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.715 1.951 5.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.416 -2.286 5.201 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.770 -0.324 6.642 1.00 0.00 H new ATOM 197 N LEU A 14 32.808 -2.391 0.426 1.00 0.00 N ATOM 198 CA LEU A 14 33.810 -3.189 1.133 1.00 0.00 C ATOM 199 C LEU A 14 35.124 -3.204 0.353 1.00 0.00 C ATOM 200 O LEU A 14 36.203 -3.063 0.929 1.00 0.00 O ATOM 201 CB LEU A 14 33.321 -4.632 1.319 1.00 0.00 C ATOM 202 CG LEU A 14 32.139 -4.821 2.273 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.600 -6.239 2.166 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.554 -4.519 3.708 1.00 0.00 C ATOM 0 H LEU A 14 31.987 -2.918 0.128 1.00 0.00 H new ATOM 0 HA LEU A 14 33.971 -2.736 2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.042 -5.029 0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.155 -5.234 1.681 1.00 0.00 H new ATOM 0 HG LEU A 14 31.351 -4.123 1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.760 -6.361 2.849 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.268 -6.426 1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.386 -6.948 2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.700 -4.659 4.371 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.358 -5.193 4.004 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.902 -3.488 3.777 1.00 0.00 H new ATOM 216 N ALA A 15 35.012 -3.380 -0.968 1.00 0.00 N ATOM 217 CA ALA A 15 36.174 -3.421 -1.856 1.00 0.00 C ATOM 218 C ALA A 15 36.978 -2.118 -1.808 1.00 0.00 C ATOM 219 O ALA A 15 38.192 -2.126 -2.017 1.00 0.00 O ATOM 220 CB ALA A 15 35.729 -3.713 -3.283 1.00 0.00 C ATOM 0 H ALA A 15 34.119 -3.497 -1.447 1.00 0.00 H new ATOM 0 HA ALA A 15 36.828 -4.221 -1.508 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.600 -3.742 -3.937 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.219 -4.676 -3.315 1.00 0.00 H new ATOM 0 HB3 ALA A 15 35.049 -2.931 -3.619 1.00 0.00 H new ATOM 226 N ASP A 16 36.297 -1.000 -1.535 1.00 0.00 N ATOM 227 CA ASP A 16 36.954 0.305 -1.463 1.00 0.00 C ATOM 228 C ASP A 16 37.463 0.613 -0.046 1.00 0.00 C ATOM 229 O ASP A 16 37.738 1.769 0.279 1.00 0.00 O ATOM 230 CB ASP A 16 35.988 1.402 -1.923 1.00 0.00 C ATOM 231 CG ASP A 16 36.646 2.400 -2.858 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.294 3.345 -2.359 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.513 2.237 -4.089 1.00 0.00 O1- ATOM 0 H ASP A 16 35.292 -0.975 -1.361 1.00 0.00 H new ATOM 0 HA ASP A 16 37.819 0.277 -2.125 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.136 0.944 -2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.598 1.928 -1.051 1.00 0.00 H new