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 -70:sc= 1.23 USER MOD Single : A 14 SER OG : rot -64:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.552 -5.683 2.411 1.00 0.00 N ATOM 21 CA ALA A 2 25.748 -4.944 2.827 1.00 0.00 C ATOM 22 C ALA A 2 26.088 -3.833 1.832 1.00 0.00 C ATOM 23 O ALA A 2 26.515 -2.747 2.228 1.00 0.00 O ATOM 24 CB ALA A 2 26.933 -5.889 2.991 1.00 0.00 C ATOM 0 HA ALA A 2 25.534 -4.481 3.790 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.811 -5.322 3.300 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.700 -6.637 3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.137 -6.385 2.042 1.00 0.00 H new ATOM 30 N TYR A 3 25.889 -4.112 0.542 1.00 0.00 N ATOM 31 CA TYR A 3 26.166 -3.141 -0.516 1.00 0.00 C ATOM 32 C TYR A 3 25.245 -1.922 -0.403 1.00 0.00 C ATOM 33 O TYR A 3 25.653 -0.802 -0.714 1.00 0.00 O ATOM 34 CB TYR A 3 26.001 -3.796 -1.890 1.00 0.00 C ATOM 35 CG TYR A 3 26.603 -2.999 -3.026 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.978 -2.957 -3.220 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.795 -2.293 -3.908 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.530 -2.232 -4.259 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.338 -1.568 -4.950 1.00 0.00 C ATOM 40 CZ TYR A 3 27.706 -1.540 -5.121 1.00 0.00 C ATOM 41 OH TYR A 3 28.252 -0.817 -6.156 1.00 0.00 O ATOM 0 H TYR A 3 25.535 -5.007 0.205 1.00 0.00 H new ATOM 0 HA TYR A 3 27.195 -2.802 -0.401 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.462 -4.784 -1.868 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.939 -3.944 -2.086 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.626 -3.500 -2.548 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.723 -2.311 -3.776 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.601 -2.208 -4.395 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.695 -1.026 -5.627 1.00 0.00 H new ATOM 0 HH TYR A 3 27.536 -0.390 -6.670 1.00 0.00 H new ATOM 51 N ALA A 4 24.005 -2.148 0.046 1.00 0.00 N ATOM 52 CA ALA A 4 23.032 -1.065 0.203 1.00 0.00 C ATOM 53 C ALA A 4 23.537 -0.013 1.191 1.00 0.00 C ATOM 54 O ALA A 4 23.528 1.182 0.891 1.00 0.00 O ATOM 55 CB ALA A 4 21.681 -1.611 0.652 1.00 0.00 C ATOM 0 H ALA A 4 23.654 -3.070 0.306 1.00 0.00 H new ATOM 0 HA ALA A 4 22.905 -0.587 -0.769 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.974 -0.788 0.762 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.307 -2.314 -0.093 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.795 -2.122 1.608 1.00 0.00 H new ATOM 61 N GLN A 5 23.985 -0.467 2.365 1.00 0.00 N ATOM 62 CA GLN A 5 24.507 0.435 3.394 1.00 0.00 C ATOM 63 C GLN A 5 25.770 1.142 2.904 1.00 0.00 C ATOM 64 O GLN A 5 25.981 2.322 3.187 1.00 0.00 O ATOM 65 CB GLN A 5 24.806 -0.337 4.682 1.00 0.00 C ATOM 66 CG GLN A 5 23.559 -0.749 5.451 1.00 0.00 C ATOM 67 CD GLN A 5 23.620 -2.186 5.941 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.828 -3.113 5.158 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.436 -2.378 7.243 1.00 0.00 N ATOM 0 H GLN A 5 23.996 -1.453 2.626 1.00 0.00 H new ATOM 0 HA GLN A 5 23.746 1.187 3.602 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.381 -1.229 4.435 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.433 0.278 5.327 1.00 0.00 H new ATOM 0 HG2 GLN A 5 23.427 -0.084 6.304 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.685 -0.624 4.812 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.266 -1.581 7.857 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.464 -3.322 7.628 1.00 0.00 H new ATOM 78 N TRP A 6 26.601 0.407 2.161 1.00 0.00 N ATOM 79 CA TRP A 6 27.843 0.950 1.614 1.00 0.00 C ATOM 80 C TRP A 6 27.556 2.122 0.674 1.00 0.00 C ATOM 81 O TRP A 6 28.201 3.168 0.764 1.00 0.00 O ATOM 82 CB TRP A 6 28.610 -0.151 0.874 1.00 0.00 C ATOM 83 CG TRP A 6 29.910 0.307 0.285 1.00 0.00 C ATOM 84 CD1 TRP A 6 31.047 0.636 0.964 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.207 0.480 -1.105 1.00 0.00 C ATOM 86 NE1 TRP A 6 32.029 1.010 0.082 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.541 0.922 -1.194 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.476 0.306 -2.282 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.155 1.191 -2.414 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.090 0.574 -3.491 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.418 1.011 -3.546 1.00 0.00 C ATOM 0 H TRP A 6 26.433 -0.571 1.924 1.00 0.00 H new ATOM 0 HA TRP A 6 28.454 1.319 2.438 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.804 -0.972 1.564 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.980 -0.546 0.077 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.158 0.606 2.038 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.971 1.306 0.336 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.451 -0.031 -2.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.179 1.530 -2.462 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.535 0.444 -4.409 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.869 1.210 -4.507 1.00 0.00 H new ATOM 102 N LEU A 7 26.575 1.942 -0.215 1.00 0.00 N ATOM 103 CA LEU A 7 26.189 2.989 -1.162 1.00 0.00 C ATOM 104 C LEU A 7 25.646 4.211 -0.422 1.00 0.00 C ATOM 105 O LEU A 7 25.930 5.350 -0.798 1.00 0.00 O ATOM 106 CB LEU A 7 25.131 2.467 -2.141 1.00 0.00 C ATOM 107 CG LEU A 7 25.666 1.655 -3.327 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.513 1.059 -4.120 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.546 2.514 -4.230 1.00 0.00 C ATOM 0 H LEU A 7 26.034 1.081 -0.298 1.00 0.00 H new ATOM 0 HA LEU A 7 27.078 3.280 -1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.426 1.847 -1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.571 3.318 -2.530 1.00 0.00 H new ATOM 0 HG LEU A 7 26.279 0.844 -2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.907 0.485 -4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.928 0.404 -3.475 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.877 1.861 -4.495 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.911 1.912 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.964 3.351 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.393 2.894 -3.658 1.00 0.00 H new ATOM 121 N ALA A 8 24.867 3.962 0.636 1.00 0.00 N ATOM 122 CA ALA A 8 24.283 5.035 1.440 1.00 0.00 C ATOM 123 C ALA A 8 25.361 5.876 2.126 1.00 0.00 C ATOM 124 O ALA A 8 25.173 7.074 2.345 1.00 0.00 O ATOM 125 CB ALA A 8 23.324 4.462 2.471 1.00 0.00 C ATOM 0 H ALA A 8 24.627 3.023 0.954 1.00 0.00 H new ATOM 0 HA ALA A 8 23.730 5.690 0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.898 5.273 3.062 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.524 3.923 1.964 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.862 3.779 3.128 1.00 0.00 H new ATOM 131 N ASP A 9 26.493 5.245 2.458 1.00 0.00 N ATOM 132 CA ASP A 9 27.599 5.944 3.114 1.00 0.00 C ATOM 133 C ASP A 9 28.410 6.788 2.117 1.00 0.00 C ATOM 134 O ASP A 9 29.313 7.525 2.520 1.00 0.00 O ATOM 135 CB ASP A 9 28.517 4.943 3.829 1.00 0.00 C ATOM 136 CG ASP A 9 29.126 5.521 5.092 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.478 5.436 6.157 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.253 6.056 5.017 1.00 0.00 O ATOM 0 H ASP A 9 26.665 4.255 2.283 1.00 0.00 H new ATOM 0 HA ASP A 9 27.167 6.622 3.850 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.949 4.047 4.079 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.314 4.636 3.152 1.00 0.00 H new ATOM 143 N GLY A 10 28.081 6.689 0.822 1.00 0.00 N ATOM 144 CA GLY A 10 28.787 7.464 -0.190 1.00 0.00 C ATOM 145 C GLY A 10 29.512 6.612 -1.225 1.00 0.00 C ATOM 146 O GLY A 10 30.128 7.157 -2.142 1.00 0.00 O ATOM 0 H GLY A 10 27.341 6.087 0.461 1.00 0.00 H new ATOM 0 HA2 GLY A 10 28.074 8.111 -0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.510 8.114 0.303 1.00 0.00 H new ATOM 150 N GLY A 11 29.449 5.282 -1.089 1.00 0.00 N ATOM 151 CA GLY A 11 30.121 4.409 -2.038 1.00 0.00 C ATOM 152 C GLY A 11 31.627 4.627 -2.047 1.00 0.00 C ATOM 153 O GLY A 11 32.231 4.778 -0.985 1.00 0.00 O ATOM 0 H GLY A 11 28.947 4.801 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.907 3.370 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.723 4.586 -3.037 1.00 0.00 H new ATOM 157 N PRO A 12 32.270 4.644 -3.234 1.00 0.00 N ATOM 158 CA PRO A 12 33.726 4.849 -3.346 1.00 0.00 C ATOM 159 C PRO A 12 34.223 6.083 -2.582 1.00 0.00 C ATOM 160 O PRO A 12 35.311 6.062 -2.003 1.00 0.00 O ATOM 161 CB PRO A 12 33.937 5.043 -4.852 1.00 0.00 C ATOM 162 CG PRO A 12 32.810 4.311 -5.490 1.00 0.00 C ATOM 163 CD PRO A 12 31.639 4.459 -4.558 1.00 0.00 C ATOM 0 HA PRO A 12 34.280 4.015 -2.916 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.925 6.099 -5.120 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.900 4.644 -5.171 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.582 4.725 -6.472 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.061 3.261 -5.638 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.017 5.312 -4.828 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.998 3.578 -4.577 1.00 0.00 H new ATOM 171 N SER A 13 33.428 7.159 -2.593 1.00 0.00 N ATOM 172 CA SER A 13 33.792 8.407 -1.912 1.00 0.00 C ATOM 173 C SER A 13 33.941 8.219 -0.398 1.00 0.00 C ATOM 174 O SER A 13 34.773 8.878 0.230 1.00 0.00 O ATOM 175 CB SER A 13 32.757 9.499 -2.204 1.00 0.00 C ATOM 176 OG SER A 13 31.600 9.348 -1.396 1.00 0.00 O ATOM 0 H SER A 13 32.526 7.190 -3.068 1.00 0.00 H new ATOM 0 HA SER A 13 34.762 8.713 -2.303 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.200 10.479 -2.027 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.475 9.462 -3.256 1.00 0.00 H new ATOM 0 HG SER A 13 31.097 8.559 -1.689 1.00 0.00 H new ATOM 182 N SER A 14 33.135 7.324 0.184 1.00 0.00 N ATOM 183 CA SER A 14 33.183 7.061 1.622 1.00 0.00 C ATOM 184 C SER A 14 34.586 6.643 2.073 1.00 0.00 C ATOM 185 O SER A 14 34.983 6.910 3.209 1.00 0.00 O ATOM 186 CB SER A 14 32.171 5.972 1.998 1.00 0.00 C ATOM 187 OG SER A 14 32.644 4.680 1.650 1.00 0.00 O ATOM 0 H SER A 14 32.442 6.771 -0.321 1.00 0.00 H new ATOM 0 HA SER A 14 32.925 7.988 2.134 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.973 6.012 3.069 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.225 6.163 1.492 1.00 0.00 H new ATOM 0 HG SER A 14 32.739 4.618 0.677 1.00 0.00 H new ATOM 193 N GLY A 15 35.324 5.976 1.182 1.00 0.00 N ATOM 194 CA GLY A 15 36.664 5.519 1.509 1.00 0.00 C ATOM 195 C GLY A 15 36.673 4.110 2.080 1.00 0.00 C ATOM 196 O GLY A 15 37.631 3.713 2.745 1.00 0.00 O ATOM 0 H GLY A 15 35.014 5.745 0.238 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.284 5.549 0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.112 6.203 2.230 1.00 0.00 H new ATOM 200 N ARG A 16 35.603 3.355 1.816 1.00 0.00 N ATOM 201 CA ARG A 16 35.483 1.982 2.302 1.00 0.00 C ATOM 202 C ARG A 16 35.331 1.013 1.126 1.00 0.00 C ATOM 203 O ARG A 16 34.737 1.366 0.106 1.00 0.00 O ATOM 204 CB ARG A 16 34.276 1.870 3.248 1.00 0.00 C ATOM 205 CG ARG A 16 33.957 0.448 3.694 1.00 0.00 C ATOM 206 CD ARG A 16 32.529 0.330 4.203 1.00 0.00 C ATOM 207 NE ARG A 16 32.466 -0.277 5.537 1.00 0.00 N ATOM 208 CZ ARG A 16 32.529 0.416 6.680 1.00 0.00 C ATOM 209 NH1 ARG A 16 32.660 1.740 6.666 1.00 0.00 N ATOM 210 NH2 ARG A 16 32.460 -0.224 7.843 1.00 0.00 N ATOM 0 H ARG A 16 34.806 3.675 1.266 1.00 0.00 H new ATOM 0 HA ARG A 16 36.388 1.718 2.849 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.463 2.481 4.131 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.400 2.287 2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 16 34.105 -0.238 2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.650 0.148 4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 16 32.073 1.319 4.234 1.00 0.00 H new ATOM 0 HD3 ARG A 16 31.944 -0.269 3.505 1.00 0.00 H new ATOM 0 HE ARG A 16 32.368 -1.291 5.597 1.00 0.00 H new ATOM 0 HH11 ARG A 16 32.714 2.238 5.777 1.00 0.00 H new ATOM 0 HH12 ARG A 16 32.707 2.257 7.544 1.00 0.00 H new ATOM 0 HH21 ARG A 16 32.360 -1.239 7.861 1.00 0.00 H new ATOM 0 HH22 ARG A 16 32.508 0.300 8.717 1.00 0.00 H new ATOM 224 N PRO A 17 35.862 -0.226 1.241 1.00 0.00 N ATOM 225 CA PRO A 17 35.758 -1.218 0.166 1.00 0.00 C ATOM 226 C PRO A 17 34.346 -1.798 0.052 1.00 0.00 C ATOM 227 O PRO A 17 33.696 -2.066 1.065 1.00 0.00 O ATOM 228 CB PRO A 17 36.755 -2.300 0.584 1.00 0.00 C ATOM 229 CG PRO A 17 36.814 -2.206 2.070 1.00 0.00 C ATOM 230 CD PRO A 17 36.595 -0.757 2.412 1.00 0.00 C ATOM 0 HA PRO A 17 35.968 -0.787 -0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.425 -3.288 0.262 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.735 -2.130 0.137 1.00 0.00 H new ATOM 0 HG2 PRO A 17 36.050 -2.833 2.530 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.778 -2.552 2.443 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.018 -0.645 3.330 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.539 -0.234 2.564 1.00 0.00 H new ATOM 238 N PRO A 18 33.850 -1.996 -1.188 1.00 0.00 N ATOM 239 CA PRO A 18 32.507 -2.544 -1.426 1.00 0.00 C ATOM 240 C PRO A 18 32.361 -3.972 -0.889 1.00 0.00 C ATOM 241 O PRO A 18 33.064 -4.882 -1.335 1.00 0.00 O ATOM 242 CB PRO A 18 32.374 -2.530 -2.960 1.00 0.00 C ATOM 243 CG PRO A 18 33.773 -2.474 -3.469 1.00 0.00 C ATOM 244 CD PRO A 18 34.556 -1.701 -2.447 1.00 0.00 C ATOM 0 HA PRO A 18 31.736 -1.965 -0.917 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.859 -3.421 -3.319 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.796 -1.670 -3.298 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.182 -3.476 -3.597 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.814 -1.986 -4.443 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.597 -2.022 -2.410 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.560 -0.633 -2.666 1.00 0.00 H new ATOM 252 N PRO A 19 31.444 -4.191 0.080 1.00 0.00 N ATOM 253 CA PRO A 19 31.213 -5.519 0.672 1.00 0.00 C ATOM 254 C PRO A 19 30.760 -6.550 -0.360 1.00 0.00 C ATOM 255 O PRO A 19 30.307 -6.196 -1.451 1.00 0.00 O ATOM 256 CB PRO A 19 30.092 -5.277 1.697 1.00 0.00 C ATOM 257 CG PRO A 19 30.106 -3.811 1.952 1.00 0.00 C ATOM 258 CD PRO A 19 30.563 -3.171 0.674 1.00 0.00 C ATOM 0 HA PRO A 19 32.128 -5.924 1.105 1.00 0.00 H new ATOM 0 HB2 PRO A 19 29.126 -5.600 1.308 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.270 -5.838 2.615 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.115 -3.455 2.234 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.779 -3.565 2.774 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.724 -2.934 0.020 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.096 -2.238 0.859 1.00 0.00 H new