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 180:sc= 0 USER MOD Single : A 14 SER OG : rot -74:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.560 -5.602 2.425 1.00 0.00 N ATOM 21 CA ALA A 2 25.631 -4.729 2.912 1.00 0.00 C ATOM 22 C ALA A 2 25.957 -3.621 1.907 1.00 0.00 C ATOM 23 O ALA A 2 26.298 -2.504 2.298 1.00 0.00 O ATOM 24 CB ALA A 2 26.881 -5.541 3.226 1.00 0.00 C ATOM 0 HA ALA A 2 25.277 -4.255 3.828 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.666 -4.876 3.586 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.651 -6.280 3.993 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.222 -6.048 2.323 1.00 0.00 H new ATOM 30 N TYR A 3 25.848 -3.937 0.611 1.00 0.00 N ATOM 31 CA TYR A 3 26.127 -2.967 -0.451 1.00 0.00 C ATOM 32 C TYR A 3 25.220 -1.740 -0.335 1.00 0.00 C ATOM 33 O TYR A 3 25.652 -0.618 -0.604 1.00 0.00 O ATOM 34 CB TYR A 3 25.953 -3.618 -1.827 1.00 0.00 C ATOM 35 CG TYR A 3 26.579 -2.831 -2.957 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.958 -2.803 -3.135 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.789 -2.117 -3.849 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.528 -2.087 -4.170 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.353 -1.398 -4.886 1.00 0.00 C ATOM 40 CZ TYR A 3 27.722 -1.387 -5.041 1.00 0.00 C ATOM 41 OH TYR A 3 28.288 -0.673 -6.073 1.00 0.00 O ATOM 0 H TYR A 3 25.568 -4.858 0.274 1.00 0.00 H new ATOM 0 HA TYR A 3 27.160 -2.638 -0.339 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.391 -4.616 -1.805 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.889 -3.742 -2.028 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.593 -3.349 -2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.716 -2.124 -3.730 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.601 -2.076 -4.296 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.724 -0.848 -5.571 1.00 0.00 H new ATOM 0 HH TYR A 3 27.582 -0.238 -6.595 1.00 0.00 H new ATOM 51 N ALA A 4 23.966 -1.960 0.073 1.00 0.00 N ATOM 52 CA ALA A 4 23.006 -0.868 0.233 1.00 0.00 C ATOM 53 C ALA A 4 23.513 0.166 1.240 1.00 0.00 C ATOM 54 O ALA A 4 23.428 1.370 0.997 1.00 0.00 O ATOM 55 CB ALA A 4 21.650 -1.409 0.665 1.00 0.00 C ATOM 0 H ALA A 4 23.595 -2.883 0.298 1.00 0.00 H new ATOM 0 HA ALA A 4 22.893 -0.374 -0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.948 -0.583 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.277 -2.100 -0.090 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.753 -1.932 1.616 1.00 0.00 H new ATOM 61 N GLN A 5 24.050 -0.316 2.365 1.00 0.00 N ATOM 62 CA GLN A 5 24.583 0.566 3.405 1.00 0.00 C ATOM 63 C GLN A 5 25.818 1.311 2.900 1.00 0.00 C ATOM 64 O GLN A 5 25.988 2.502 3.170 1.00 0.00 O ATOM 65 CB GLN A 5 24.932 -0.236 4.664 1.00 0.00 C ATOM 66 CG GLN A 5 23.716 -0.788 5.392 1.00 0.00 C ATOM 67 CD GLN A 5 23.998 -1.097 6.852 1.00 0.00 C ATOM 68 OE1 GLN A 5 24.799 -1.977 7.168 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.339 -0.374 7.752 1.00 0.00 N ATOM 0 H GLN A 5 24.127 -1.311 2.578 1.00 0.00 H new ATOM 0 HA GLN A 5 23.814 1.296 3.656 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.586 -1.063 4.388 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.495 0.401 5.346 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.901 -0.067 5.328 1.00 0.00 H new ATOM 0 HG3 GLN A 5 23.379 -1.696 4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.684 0.346 7.447 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.489 -0.539 8.747 1.00 0.00 H new ATOM 78 N TRP A 6 26.667 0.601 2.153 1.00 0.00 N ATOM 79 CA TRP A 6 27.883 1.187 1.588 1.00 0.00 C ATOM 80 C TRP A 6 27.532 2.349 0.658 1.00 0.00 C ATOM 81 O TRP A 6 28.154 3.412 0.720 1.00 0.00 O ATOM 82 CB TRP A 6 28.673 0.115 0.826 1.00 0.00 C ATOM 83 CG TRP A 6 29.950 0.616 0.216 1.00 0.00 C ATOM 84 CD1 TRP A 6 31.097 0.963 0.874 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.209 0.821 -1.176 1.00 0.00 C ATOM 86 NE1 TRP A 6 32.049 1.375 -0.026 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.530 1.296 -1.290 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.454 0.650 -2.340 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.106 1.600 -2.521 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.030 0.952 -3.558 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.346 1.421 -3.638 1.00 0.00 C ATOM 0 H TRP A 6 26.533 -0.384 1.925 1.00 0.00 H new ATOM 0 HA TRP A 6 28.500 1.571 2.401 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.904 -0.704 1.507 1.00 0.00 H new ATOM 0 HB3 TRP A 6 28.042 -0.295 0.037 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.234 0.920 1.944 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.990 1.689 0.209 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.438 0.288 -2.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.120 1.965 -2.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.456 0.824 -4.464 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.769 1.646 -4.606 1.00 0.00 H new ATOM 102 N LEU A 7 26.518 2.143 -0.187 1.00 0.00 N ATOM 103 CA LEU A 7 26.064 3.176 -1.118 1.00 0.00 C ATOM 104 C LEU A 7 25.500 4.376 -0.358 1.00 0.00 C ATOM 105 O LEU A 7 25.701 5.523 -0.760 1.00 0.00 O ATOM 106 CB LEU A 7 24.997 2.616 -2.065 1.00 0.00 C ATOM 107 CG LEU A 7 25.514 1.701 -3.183 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.350 1.081 -3.940 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.429 2.462 -4.137 1.00 0.00 C ATOM 0 H LEU A 7 25.996 1.268 -0.244 1.00 0.00 H new ATOM 0 HA LEU A 7 26.923 3.502 -1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.268 2.061 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.467 3.452 -2.521 1.00 0.00 H new ATOM 0 HG LEU A 7 26.098 0.903 -2.725 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.733 0.435 -4.730 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.741 0.493 -3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.741 1.870 -4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.780 1.789 -4.919 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.878 3.287 -4.589 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.283 2.855 -3.586 1.00 0.00 H new ATOM 121 N ALA A 8 24.798 4.100 0.746 1.00 0.00 N ATOM 122 CA ALA A 8 24.207 5.152 1.574 1.00 0.00 C ATOM 123 C ALA A 8 25.278 6.086 2.145 1.00 0.00 C ATOM 124 O ALA A 8 25.010 7.260 2.403 1.00 0.00 O ATOM 125 CB ALA A 8 23.384 4.544 2.697 1.00 0.00 C ATOM 0 H ALA A 8 24.626 3.154 1.086 1.00 0.00 H new ATOM 0 HA ALA A 8 23.552 5.746 0.937 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.952 5.340 3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.585 3.935 2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 8 24.024 3.920 3.321 1.00 0.00 H new ATOM 131 N ASP A 9 26.493 5.557 2.335 1.00 0.00 N ATOM 132 CA ASP A 9 27.604 6.345 2.869 1.00 0.00 C ATOM 133 C ASP A 9 28.360 7.087 1.756 1.00 0.00 C ATOM 134 O ASP A 9 29.486 7.543 1.965 1.00 0.00 O ATOM 135 CB ASP A 9 28.567 5.436 3.639 1.00 0.00 C ATOM 136 CG ASP A 9 29.181 6.127 4.842 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.533 6.147 5.910 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.309 6.647 4.717 1.00 0.00 O ATOM 0 H ASP A 9 26.729 4.587 2.126 1.00 0.00 H new ATOM 0 HA ASP A 9 27.188 7.092 3.545 1.00 0.00 H new ATOM 0 HB2 ASP A 9 28.034 4.544 3.969 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.361 5.104 2.970 1.00 0.00 H new ATOM 143 N GLY A 10 27.737 7.210 0.578 1.00 0.00 N ATOM 144 CA GLY A 10 28.368 7.897 -0.536 1.00 0.00 C ATOM 145 C GLY A 10 29.160 6.970 -1.446 1.00 0.00 C ATOM 146 O GLY A 10 29.896 7.442 -2.315 1.00 0.00 O ATOM 0 H GLY A 10 26.806 6.844 0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.601 8.403 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.033 8.669 -0.148 1.00 0.00 H new ATOM 150 N GLY A 11 29.015 5.652 -1.255 1.00 0.00 N ATOM 151 CA GLY A 11 29.736 4.695 -2.081 1.00 0.00 C ATOM 152 C GLY A 11 31.241 4.905 -2.023 1.00 0.00 C ATOM 153 O GLY A 11 31.801 5.013 -0.932 1.00 0.00 O ATOM 0 H GLY A 11 28.413 5.236 -0.545 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.499 3.683 -1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.398 4.782 -3.114 1.00 0.00 H new ATOM 157 N PRO A 12 31.932 4.977 -3.185 1.00 0.00 N ATOM 158 CA PRO A 12 33.388 5.191 -3.230 1.00 0.00 C ATOM 159 C PRO A 12 33.842 6.361 -2.349 1.00 0.00 C ATOM 160 O PRO A 12 34.937 6.331 -1.783 1.00 0.00 O ATOM 161 CB PRO A 12 33.650 5.515 -4.704 1.00 0.00 C ATOM 162 CG PRO A 12 32.557 4.829 -5.443 1.00 0.00 C ATOM 163 CD PRO A 12 31.353 4.860 -4.540 1.00 0.00 C ATOM 0 HA PRO A 12 33.933 4.324 -2.857 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.634 6.590 -4.882 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.629 5.154 -5.021 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.349 5.334 -6.386 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.835 3.803 -5.685 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.701 5.703 -4.771 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.753 3.956 -4.642 1.00 0.00 H new ATOM 171 N SER A 13 32.993 7.390 -2.246 1.00 0.00 N ATOM 172 CA SER A 13 33.297 8.576 -1.442 1.00 0.00 C ATOM 173 C SER A 13 33.635 8.206 0.005 1.00 0.00 C ATOM 174 O SER A 13 34.550 8.781 0.596 1.00 0.00 O ATOM 175 CB SER A 13 32.117 9.554 -1.467 1.00 0.00 C ATOM 176 OG SER A 13 32.478 10.805 -0.904 1.00 0.00 O ATOM 0 H SER A 13 32.086 7.423 -2.712 1.00 0.00 H new ATOM 0 HA SER A 13 34.172 9.054 -1.881 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.781 9.697 -2.494 1.00 0.00 H new ATOM 0 HB3 SER A 13 31.278 9.131 -0.914 1.00 0.00 H new ATOM 0 HG SER A 13 31.709 11.411 -0.933 1.00 0.00 H new ATOM 182 N SER A 14 32.896 7.243 0.567 1.00 0.00 N ATOM 183 CA SER A 14 33.121 6.796 1.940 1.00 0.00 C ATOM 184 C SER A 14 34.579 6.379 2.160 1.00 0.00 C ATOM 185 O SER A 14 35.153 6.650 3.217 1.00 0.00 O ATOM 186 CB SER A 14 32.183 5.632 2.275 1.00 0.00 C ATOM 187 OG SER A 14 32.591 4.434 1.634 1.00 0.00 O ATOM 0 H SER A 14 32.136 6.759 0.088 1.00 0.00 H new ATOM 0 HA SER A 14 32.908 7.633 2.605 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.162 5.479 3.354 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.167 5.882 1.969 1.00 0.00 H new ATOM 0 HG SER A 14 32.371 4.482 0.680 1.00 0.00 H new ATOM 193 N GLY A 15 35.170 5.723 1.158 1.00 0.00 N ATOM 194 CA GLY A 15 36.553 5.284 1.262 1.00 0.00 C ATOM 195 C GLY A 15 36.692 3.862 1.785 1.00 0.00 C ATOM 196 O GLY A 15 37.793 3.439 2.143 1.00 0.00 O ATOM 0 H GLY A 15 34.713 5.489 0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.024 5.351 0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.094 5.962 1.922 1.00 0.00 H new ATOM 200 N ARG A 16 35.581 3.120 1.826 1.00 0.00 N ATOM 201 CA ARG A 16 35.596 1.740 2.307 1.00 0.00 C ATOM 202 C ARG A 16 35.423 0.762 1.146 1.00 0.00 C ATOM 203 O ARG A 16 34.871 1.119 0.104 1.00 0.00 O ATOM 204 CB ARG A 16 34.488 1.501 3.344 1.00 0.00 C ATOM 205 CG ARG A 16 33.940 2.765 3.994 1.00 0.00 C ATOM 206 CD ARG A 16 33.774 2.593 5.496 1.00 0.00 C ATOM 207 NE ARG A 16 32.922 1.448 5.826 1.00 0.00 N ATOM 208 CZ ARG A 16 33.125 0.632 6.866 1.00 0.00 C ATOM 209 NH1 ARG A 16 34.133 0.843 7.711 1.00 0.00 N ATOM 210 NH2 ARG A 16 32.308 -0.396 7.068 1.00 0.00 N ATOM 0 H ARG A 16 34.663 3.453 1.532 1.00 0.00 H new ATOM 0 HA ARG A 16 36.563 1.570 2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 16 33.666 0.971 2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 16 34.875 0.846 4.125 1.00 0.00 H new ATOM 0 HG2 ARG A 16 34.613 3.599 3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.978 3.017 3.547 1.00 0.00 H new ATOM 0 HD2 ARG A 16 34.753 2.461 5.956 1.00 0.00 H new ATOM 0 HD3 ARG A 16 33.343 3.500 5.919 1.00 0.00 H new ATOM 0 HE ARG A 16 32.121 1.261 5.223 1.00 0.00 H new ATOM 0 HH11 ARG A 16 34.761 1.634 7.569 1.00 0.00 H new ATOM 0 HH12 ARG A 16 34.277 0.213 8.500 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.529 -0.561 6.431 1.00 0.00 H new ATOM 0 HH22 ARG A 16 32.460 -1.020 7.860 1.00 0.00 H new ATOM 224 N PRO A 17 35.885 -0.492 1.313 1.00 0.00 N ATOM 225 CA PRO A 17 35.762 -1.517 0.273 1.00 0.00 C ATOM 226 C PRO A 17 34.318 -1.998 0.121 1.00 0.00 C ATOM 227 O PRO A 17 33.658 -2.308 1.115 1.00 0.00 O ATOM 228 CB PRO A 17 36.658 -2.648 0.780 1.00 0.00 C ATOM 229 CG PRO A 17 36.668 -2.489 2.261 1.00 0.00 C ATOM 230 CD PRO A 17 36.549 -1.012 2.526 1.00 0.00 C ATOM 0 HA PRO A 17 36.049 -1.147 -0.711 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.267 -3.623 0.489 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.664 -2.572 0.367 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.841 -3.034 2.717 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.587 -2.888 2.689 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.961 -0.812 3.422 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.526 -0.552 2.677 1.00 0.00 H new ATOM 238 N PRO A 18 33.802 -2.064 -1.123 1.00 0.00 N ATOM 239 CA PRO A 18 32.427 -2.509 -1.380 1.00 0.00 C ATOM 240 C PRO A 18 32.203 -3.959 -0.940 1.00 0.00 C ATOM 241 O PRO A 18 32.878 -4.871 -1.422 1.00 0.00 O ATOM 242 CB PRO A 18 32.274 -2.375 -2.905 1.00 0.00 C ATOM 243 CG PRO A 18 33.668 -2.358 -3.434 1.00 0.00 C ATOM 244 CD PRO A 18 34.509 -1.713 -2.369 1.00 0.00 C ATOM 0 HA PRO A 18 31.698 -1.922 -0.822 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.705 -3.208 -3.319 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.741 -1.462 -3.169 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.016 -3.369 -3.647 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.724 -1.798 -4.367 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.529 -2.096 -2.375 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.573 -0.633 -2.505 1.00 0.00 H new ATOM 252 N PRO A 19 31.254 -4.186 -0.008 1.00 0.00 N ATOM 253 CA PRO A 19 30.941 -5.528 0.508 1.00 0.00 C ATOM 254 C PRO A 19 30.703 -6.549 -0.604 1.00 0.00 C ATOM 255 O PRO A 19 30.112 -6.231 -1.638 1.00 0.00 O ATOM 256 CB PRO A 19 29.651 -5.307 1.306 1.00 0.00 C ATOM 257 CG PRO A 19 29.709 -3.883 1.728 1.00 0.00 C ATOM 258 CD PRO A 19 30.414 -3.148 0.620 1.00 0.00 C ATOM 0 HA PRO A 19 31.765 -5.936 1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.769 -5.504 0.696 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.599 -5.974 2.167 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.708 -3.482 1.886 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.247 -3.777 2.670 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.707 -2.721 -0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.016 -2.325 1.005 1.00 0.00 H new