USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 1 ASP N :NH3+ 161:sc= -0.0267 (180deg=-0.546) USER MOD Single : A 2 LYS NZ :NH3+ -143:sc= -0.436 (180deg=-2.23!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -8.01! C(o=-8!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.379 62.114 61.010 1.00 0.00 N ATOM 8 CA ASP A 1 24.580 62.852 59.993 1.00 0.00 C ATOM 9 C ASP A 1 23.690 61.871 59.227 1.00 0.00 C ATOM 10 O ASP A 1 24.119 60.805 58.832 1.00 0.00 O ATOM 11 CB ASP A 1 25.522 63.557 59.016 1.00 0.00 C ATOM 12 CG ASP A 1 24.876 64.856 58.537 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.665 64.960 58.633 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.602 65.725 58.082 1.00 0.00 O ATOM 0 H1 ASP A 1 26.193 62.693 61.300 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.785 61.913 61.839 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.719 61.219 60.602 1.00 0.00 H new ATOM 0 HA ASP A 1 23.955 63.592 60.493 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.475 63.769 59.501 1.00 0.00 H new ATOM 0 HB3 ASP A 1 25.734 62.908 58.166 1.00 0.00 H new ATOM 19 N LYS A 2 22.452 62.227 59.015 1.00 0.00 N ATOM 20 CA LYS A 2 21.529 61.323 58.275 1.00 0.00 C ATOM 21 C LYS A 2 22.003 61.182 56.827 1.00 0.00 C ATOM 22 O LYS A 2 22.254 60.094 56.349 1.00 0.00 O ATOM 23 CB LYS A 2 20.117 61.914 58.296 1.00 0.00 C ATOM 24 CG LYS A 2 19.134 60.920 57.676 1.00 0.00 C ATOM 25 CD LYS A 2 17.900 61.671 57.172 1.00 0.00 C ATOM 26 CE LYS A 2 17.334 60.960 55.942 1.00 0.00 C ATOM 27 NZ LYS A 2 18.416 60.776 54.934 1.00 0.00 N ATOM 0 H LYS A 2 22.040 63.108 59.324 1.00 0.00 H new ATOM 0 HA LYS A 2 21.521 60.342 58.749 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.822 62.141 59.321 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.097 62.853 57.743 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.610 60.387 56.853 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.842 60.173 58.414 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.145 61.718 57.957 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.164 62.698 56.921 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.919 59.993 56.226 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.519 61.544 55.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 18.026 60.903 53.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 19.166 61.478 55.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 18.813 59.819 55.021 1.00 0.00 H new ATOM 41 N ASP A 3 22.126 62.274 56.124 1.00 0.00 N ATOM 42 CA ASP A 3 22.583 62.199 54.707 1.00 0.00 C ATOM 43 C ASP A 3 24.065 62.571 54.623 1.00 0.00 C ATOM 44 O ASP A 3 24.739 62.258 53.662 1.00 0.00 O ATOM 45 CB ASP A 3 21.765 63.173 53.857 1.00 0.00 C ATOM 46 CG ASP A 3 21.755 64.550 54.525 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.032 64.712 55.493 1.00 0.00 O ATOM 48 OD2 ASP A 3 22.472 65.419 54.056 1.00 0.00 O ATOM 0 H ASP A 3 21.930 63.214 56.469 1.00 0.00 H new ATOM 0 HA ASP A 3 22.444 61.184 54.336 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.191 63.246 52.856 1.00 0.00 H new ATOM 0 HB3 ASP A 3 20.745 62.805 53.743 1.00 0.00 H new ATOM 53 N GLY A 4 24.578 63.238 55.622 1.00 0.00 N ATOM 54 CA GLY A 4 26.016 63.631 55.596 1.00 0.00 C ATOM 55 C GLY A 4 26.159 65.010 54.948 1.00 0.00 C ATOM 56 O GLY A 4 26.899 65.187 54.001 1.00 0.00 O ATOM 0 H GLY A 4 24.064 63.527 56.454 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.416 63.651 56.610 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.595 62.894 55.039 1.00 0.00 H new ATOM 60 N ASP A 5 25.456 65.989 55.451 1.00 0.00 N ATOM 61 CA ASP A 5 25.552 67.355 54.862 1.00 0.00 C ATOM 62 C ASP A 5 26.501 68.211 55.705 1.00 0.00 C ATOM 63 O ASP A 5 27.149 69.109 55.206 1.00 0.00 O ATOM 64 CB ASP A 5 24.164 68.001 54.844 1.00 0.00 C ATOM 65 CG ASP A 5 23.658 68.166 56.278 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.209 67.524 57.157 1.00 0.00 O ATOM 67 OD2 ASP A 5 22.729 68.932 56.474 1.00 0.00 O ATOM 0 H ASP A 5 24.820 65.902 56.244 1.00 0.00 H new ATOM 0 HA ASP A 5 25.935 67.285 53.844 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.209 68.971 54.349 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.472 67.384 54.272 1.00 0.00 H new ATOM 72 N GLY A 6 26.587 67.942 56.979 1.00 0.00 N ATOM 73 CA GLY A 6 27.494 68.742 57.849 1.00 0.00 C ATOM 74 C GLY A 6 27.102 68.554 59.316 1.00 0.00 C ATOM 75 O GLY A 6 27.899 68.137 60.132 1.00 0.00 O ATOM 0 H GLY A 6 26.069 67.203 57.455 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.527 68.431 57.696 1.00 0.00 H new ATOM 0 HA3 GLY A 6 27.435 69.796 57.579 1.00 0.00 H new ATOM 79 N TYR A 7 25.881 68.862 59.660 1.00 0.00 N ATOM 80 CA TYR A 7 25.444 68.703 61.076 1.00 0.00 C ATOM 81 C TYR A 7 24.126 67.925 61.125 1.00 0.00 C ATOM 82 O TYR A 7 23.549 67.597 60.106 1.00 0.00 O ATOM 83 CB TYR A 7 25.244 70.084 61.705 1.00 0.00 C ATOM 84 CG TYR A 7 26.589 70.727 61.941 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.242 71.390 60.895 1.00 0.00 C ATOM 86 CD2 TYR A 7 27.184 70.659 63.206 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.490 71.985 61.114 1.00 0.00 C ATOM 88 CE2 TYR A 7 28.432 71.255 63.426 1.00 0.00 C ATOM 89 CZ TYR A 7 29.085 71.917 62.379 1.00 0.00 C ATOM 90 OH TYR A 7 30.316 72.504 62.595 1.00 0.00 O ATOM 0 H TYR A 7 25.168 69.216 59.022 1.00 0.00 H new ATOM 0 HA TYR A 7 26.207 68.156 61.630 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.639 70.710 61.049 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.702 69.992 62.646 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.783 71.442 59.919 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.681 70.147 64.013 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.994 72.496 60.307 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.891 71.204 64.403 1.00 0.00 H new ATOM 0 HH TYR A 7 30.585 72.366 63.527 1.00 0.00 H new ATOM 100 N ILE A 8 23.649 67.631 62.308 1.00 0.00 N ATOM 101 CA ILE A 8 22.369 66.876 62.437 1.00 0.00 C ATOM 102 C ILE A 8 21.253 67.835 62.862 1.00 0.00 C ATOM 103 O ILE A 8 21.403 68.607 63.787 1.00 0.00 O ATOM 104 CB ILE A 8 22.529 65.771 63.484 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.411 64.664 62.909 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.160 65.182 63.839 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.879 65.086 62.983 1.00 0.00 C ATOM 0 H ILE A 8 24.093 67.883 63.191 1.00 0.00 H new ATOM 0 HA ILE A 8 22.113 66.426 61.478 1.00 0.00 H new ATOM 0 HB ILE A 8 22.985 66.190 64.381 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.260 63.739 63.465 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.132 64.463 61.875 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.284 64.397 64.585 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.520 65.967 64.242 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.701 64.763 62.944 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.506 64.295 62.572 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.024 66.000 62.407 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.154 65.264 64.022 1.00 0.00 H new ATOM 119 N SER A 9 20.137 67.791 62.189 1.00 0.00 N ATOM 120 CA SER A 9 19.009 68.700 62.548 1.00 0.00 C ATOM 121 C SER A 9 18.165 68.071 63.659 1.00 0.00 C ATOM 122 O SER A 9 18.517 67.052 64.220 1.00 0.00 O ATOM 123 CB SER A 9 18.127 68.930 61.321 1.00 0.00 C ATOM 124 OG SER A 9 18.851 69.679 60.358 1.00 0.00 O ATOM 0 H SER A 9 19.956 67.165 61.405 1.00 0.00 H new ATOM 0 HA SER A 9 19.416 69.650 62.895 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.817 67.975 60.898 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.219 69.462 61.606 1.00 0.00 H new ATOM 0 HG SER A 9 18.289 69.827 59.569 1.00 0.00 H new ATOM 130 N ALA A 10 17.051 68.673 63.978 1.00 0.00 N ATOM 131 CA ALA A 10 16.177 68.116 65.048 1.00 0.00 C ATOM 132 C ALA A 10 15.661 66.741 64.617 1.00 0.00 C ATOM 133 O ALA A 10 16.107 65.720 65.100 1.00 0.00 O ATOM 134 CB ALA A 10 14.991 69.056 65.277 1.00 0.00 C ATOM 0 H ALA A 10 16.708 69.529 63.542 1.00 0.00 H new ATOM 0 HA ALA A 10 16.748 68.019 65.972 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.351 68.650 66.060 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.357 70.037 65.581 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.419 69.152 64.354 1.00 0.00 H new ATOM 140 N ALA A 11 14.725 66.708 63.707 1.00 0.00 N ATOM 141 CA ALA A 11 14.184 65.400 63.241 1.00 0.00 C ATOM 142 C ALA A 11 15.341 64.516 62.773 1.00 0.00 C ATOM 143 O ALA A 11 15.226 63.308 62.701 1.00 0.00 O ATOM 144 CB ALA A 11 13.217 65.635 62.079 1.00 0.00 C ATOM 0 H ALA A 11 14.312 67.530 63.267 1.00 0.00 H new ATOM 0 HA ALA A 11 13.655 64.908 64.058 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.820 64.679 61.737 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.396 66.270 62.412 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.745 66.123 61.260 1.00 0.00 H new ATOM 150 N GLU A 12 16.458 65.113 62.462 1.00 0.00 N ATOM 151 CA GLU A 12 17.632 64.321 62.004 1.00 0.00 C ATOM 152 C GLU A 12 18.199 63.541 63.189 1.00 0.00 C ATOM 153 O GLU A 12 18.263 62.328 63.180 1.00 0.00 O ATOM 154 CB GLU A 12 18.697 65.280 61.472 1.00 0.00 C ATOM 155 CG GLU A 12 19.480 64.618 60.338 1.00 0.00 C ATOM 156 CD GLU A 12 20.160 65.702 59.494 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.633 66.669 60.074 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.197 65.551 58.282 1.00 0.00 O ATOM 0 H GLU A 12 16.608 66.121 62.506 1.00 0.00 H new ATOM 0 HA GLU A 12 17.334 63.627 61.218 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.227 66.196 61.114 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.376 65.564 62.276 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.226 63.936 60.745 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.810 64.023 59.717 1.00 0.00 H new ATOM 165 N ALA A 13 18.597 64.238 64.215 1.00 0.00 N ATOM 166 CA ALA A 13 19.150 63.557 65.417 1.00 0.00 C ATOM 167 C ALA A 13 18.226 62.411 65.799 1.00 0.00 C ATOM 168 O ALA A 13 18.660 61.354 66.214 1.00 0.00 O ATOM 169 CB ALA A 13 19.216 64.553 66.572 1.00 0.00 C ATOM 0 H ALA A 13 18.563 65.256 64.273 1.00 0.00 H new ATOM 0 HA ALA A 13 20.149 63.176 65.204 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.621 64.059 67.456 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.860 65.388 66.296 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.215 64.924 66.790 1.00 0.00 H new ATOM 175 N ALA A 14 16.951 62.614 65.653 1.00 0.00 N ATOM 176 CA ALA A 14 15.985 61.536 65.995 1.00 0.00 C ATOM 177 C ALA A 14 16.499 60.235 65.391 1.00 0.00 C ATOM 178 O ALA A 14 16.412 59.177 65.981 1.00 0.00 O ATOM 179 CB ALA A 14 14.609 61.869 65.411 1.00 0.00 C ATOM 0 H ALA A 14 16.534 63.480 65.311 1.00 0.00 H new ATOM 0 HA ALA A 14 15.890 61.441 67.077 1.00 0.00 H new ATOM 0 HB1 ALA A 14 13.905 61.076 65.664 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.257 62.814 65.826 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.685 61.954 64.327 1.00 0.00 H new ATOM 185 N ALA A 15 17.045 60.320 64.212 1.00 0.00 N ATOM 186 CA ALA A 15 17.587 59.104 63.547 1.00 0.00 C ATOM 187 C ALA A 15 19.069 58.964 63.894 1.00 0.00 C ATOM 188 O ALA A 15 19.598 57.874 63.982 1.00 0.00 O ATOM 189 CB ALA A 15 17.433 59.243 62.031 1.00 0.00 C ATOM 0 H ALA A 15 17.140 61.184 63.677 1.00 0.00 H new ATOM 0 HA ALA A 15 17.043 58.224 63.889 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.829 58.353 61.542 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.378 59.355 61.781 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.982 60.120 61.688 1.00 0.00 H new ATOM 195 N GLN A 16 19.743 60.066 64.086 1.00 0.00 N ATOM 196 CA GLN A 16 21.193 60.007 64.422 1.00 0.00 C ATOM 197 C GLN A 16 21.359 59.769 65.923 1.00 0.00 C ATOM 198 O GLN A 16 20.397 59.799 66.665 1.00 0.00 O ATOM 199 CB GLN A 16 21.870 61.331 64.036 1.00 0.00 C ATOM 200 CG GLN A 16 21.235 61.915 62.764 1.00 0.00 C ATOM 201 CD GLN A 16 20.855 60.791 61.792 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.673 59.958 61.459 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.638 60.732 61.325 1.00 0.00 N ATOM 0 H GLN A 16 19.351 61.005 64.024 1.00 0.00 H new ATOM 0 HA GLN A 16 21.657 59.191 63.869 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.778 62.044 64.855 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.935 61.167 63.874 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.349 62.494 63.025 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.933 62.600 62.283 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.950 61.431 61.604 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.375 59.986 60.681 1.00 0.00 H new