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+ -129:sc= 0 (180deg=-0.205) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 :FLIP amide:sc= -8.19! C(o=-8.8!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.507 62.205 61.157 1.00 0.00 N ATOM 8 CA ASP A 1 24.723 63.052 60.214 1.00 0.00 C ATOM 9 C ASP A 1 24.019 62.164 59.188 1.00 0.00 C ATOM 10 O ASP A 1 24.620 61.298 58.583 1.00 0.00 O ATOM 11 CB ASP A 1 25.663 64.020 59.495 1.00 0.00 C ATOM 12 CG ASP A 1 24.846 65.150 58.869 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.665 64.945 58.641 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.414 66.202 58.629 1.00 0.00 O ATOM 0 H1 ASP A 1 25.269 62.464 62.136 1.00 0.00 H new ATOM 0 H2 ASP A 1 25.276 61.203 60.998 1.00 0.00 H new ATOM 0 H3 ASP A 1 26.523 62.356 60.996 1.00 0.00 H new ATOM 0 HA ASP A 1 23.977 63.618 60.772 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.390 64.428 60.198 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.226 63.493 58.724 1.00 0.00 H new ATOM 19 N LYS A 2 22.745 62.371 58.989 1.00 0.00 N ATOM 20 CA LYS A 2 22.000 61.538 58.003 1.00 0.00 C ATOM 21 C LYS A 2 22.267 62.058 56.588 1.00 0.00 C ATOM 22 O LYS A 2 22.169 61.329 55.620 1.00 0.00 O ATOM 23 CB LYS A 2 20.499 61.613 58.299 1.00 0.00 C ATOM 24 CG LYS A 2 19.720 61.023 57.121 1.00 0.00 C ATOM 25 CD LYS A 2 18.218 61.122 57.393 1.00 0.00 C ATOM 26 CE LYS A 2 17.449 60.687 56.144 1.00 0.00 C ATOM 27 NZ LYS A 2 16.032 61.134 56.250 1.00 0.00 N ATOM 0 H LYS A 2 22.189 63.080 59.466 1.00 0.00 H new ATOM 0 HA LYS A 2 22.334 60.503 58.079 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.269 61.065 59.213 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.201 62.648 58.465 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.969 61.557 56.204 1.00 0.00 H new ATOM 0 HG3 LYS A 2 20.004 59.981 56.970 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.947 60.490 58.239 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.952 62.145 57.660 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.910 61.114 55.253 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.492 59.603 56.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.510 60.838 55.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.595 60.706 57.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.000 62.170 56.332 1.00 0.00 H new ATOM 41 N ASP A 3 22.603 63.312 56.459 1.00 0.00 N ATOM 42 CA ASP A 3 22.877 63.877 55.107 1.00 0.00 C ATOM 43 C ASP A 3 24.380 63.821 54.829 1.00 0.00 C ATOM 44 O ASP A 3 24.821 63.993 53.710 1.00 0.00 O ATOM 45 CB ASP A 3 22.402 65.330 55.056 1.00 0.00 C ATOM 46 CG ASP A 3 20.974 65.384 54.509 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.629 64.517 53.722 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.250 66.291 54.885 1.00 0.00 O ATOM 0 H ASP A 3 22.700 63.971 57.232 1.00 0.00 H new ATOM 0 HA ASP A 3 22.345 63.295 54.354 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.437 65.770 56.053 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.067 65.919 54.424 1.00 0.00 H new ATOM 53 N GLY A 4 25.169 63.580 55.838 1.00 0.00 N ATOM 54 CA GLY A 4 26.643 63.512 55.632 1.00 0.00 C ATOM 55 C GLY A 4 27.205 64.925 55.474 1.00 0.00 C ATOM 56 O GLY A 4 28.270 65.120 54.921 1.00 0.00 O ATOM 0 H GLY A 4 24.857 63.427 56.797 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.116 63.014 56.479 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.869 62.919 54.746 1.00 0.00 H new ATOM 60 N ASP A 5 26.502 65.915 55.953 1.00 0.00 N ATOM 61 CA ASP A 5 27.004 67.311 55.826 1.00 0.00 C ATOM 62 C ASP A 5 27.757 67.702 57.099 1.00 0.00 C ATOM 63 O ASP A 5 28.386 68.739 57.166 1.00 0.00 O ATOM 64 CB ASP A 5 25.827 68.264 55.609 1.00 0.00 C ATOM 65 CG ASP A 5 25.035 68.403 56.907 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.207 67.547 57.165 1.00 0.00 O ATOM 67 OD2 ASP A 5 25.271 69.363 57.621 1.00 0.00 O ATOM 0 H ASP A 5 25.604 65.817 56.426 1.00 0.00 H new ATOM 0 HA ASP A 5 27.680 67.376 54.973 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.191 69.240 55.287 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.182 67.886 54.816 1.00 0.00 H new ATOM 72 N GLY A 6 27.711 66.875 58.108 1.00 0.00 N ATOM 73 CA GLY A 6 28.438 67.198 59.369 1.00 0.00 C ATOM 74 C GLY A 6 27.489 67.850 60.378 1.00 0.00 C ATOM 75 O GLY A 6 27.819 68.002 61.538 1.00 0.00 O ATOM 0 H GLY A 6 27.202 65.991 58.114 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.863 66.289 59.794 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.270 67.869 59.155 1.00 0.00 H new ATOM 79 N TYR A 7 26.319 68.245 59.957 1.00 0.00 N ATOM 80 CA TYR A 7 25.375 68.892 60.915 1.00 0.00 C ATOM 81 C TYR A 7 24.104 68.050 61.051 1.00 0.00 C ATOM 82 O TYR A 7 23.537 67.598 60.077 1.00 0.00 O ATOM 83 CB TYR A 7 25.010 70.290 60.410 1.00 0.00 C ATOM 84 CG TYR A 7 26.244 71.159 60.408 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.651 71.797 61.586 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.982 71.324 59.230 1.00 0.00 C ATOM 87 CE1 TYR A 7 27.796 72.602 61.586 1.00 0.00 C ATOM 88 CE2 TYR A 7 28.128 72.129 59.231 1.00 0.00 C ATOM 89 CZ TYR A 7 28.535 72.767 60.408 1.00 0.00 C ATOM 90 OH TYR A 7 29.664 73.561 60.409 1.00 0.00 O ATOM 0 H TYR A 7 25.977 68.150 59.001 1.00 0.00 H new ATOM 0 HA TYR A 7 25.857 68.970 61.890 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.593 70.228 59.405 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.243 70.730 61.047 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.082 71.668 62.495 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.668 70.831 58.322 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.109 73.096 62.494 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.698 72.257 58.323 1.00 0.00 H new ATOM 0 HH TYR A 7 30.060 73.568 59.512 1.00 0.00 H new ATOM 100 N ILE A 8 23.653 67.847 62.262 1.00 0.00 N ATOM 101 CA ILE A 8 22.416 67.045 62.487 1.00 0.00 C ATOM 102 C ILE A 8 21.286 67.984 62.920 1.00 0.00 C ATOM 103 O ILE A 8 21.428 68.747 63.855 1.00 0.00 O ATOM 104 CB ILE A 8 22.675 66.016 63.589 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.571 64.910 63.038 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.352 65.406 64.053 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.014 65.146 63.486 1.00 0.00 C ATOM 0 H ILE A 8 24.093 68.206 63.110 1.00 0.00 H new ATOM 0 HA ILE A 8 22.135 66.530 61.569 1.00 0.00 H new ATOM 0 HB ILE A 8 23.161 66.505 64.433 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.225 63.938 63.390 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.516 64.892 61.950 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.544 64.674 64.838 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.705 66.193 64.441 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.863 64.916 63.212 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.652 64.355 63.091 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.358 66.110 63.112 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.062 65.141 64.575 1.00 0.00 H new ATOM 119 N SER A 9 20.169 67.943 62.247 1.00 0.00 N ATOM 120 CA SER A 9 19.040 68.844 62.625 1.00 0.00 C ATOM 121 C SER A 9 18.244 68.228 63.778 1.00 0.00 C ATOM 122 O SER A 9 18.616 67.212 64.330 1.00 0.00 O ATOM 123 CB SER A 9 18.116 69.046 61.423 1.00 0.00 C ATOM 124 OG SER A 9 18.839 69.672 60.375 1.00 0.00 O ATOM 0 H SER A 9 19.988 67.327 61.454 1.00 0.00 H new ATOM 0 HA SER A 9 19.445 69.806 62.939 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.723 68.087 61.087 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.260 69.659 61.707 1.00 0.00 H new ATOM 0 HG SER A 9 18.250 69.801 59.603 1.00 0.00 H new ATOM 130 N ALA A 10 17.150 68.839 64.145 1.00 0.00 N ATOM 131 CA ALA A 10 16.324 68.296 65.261 1.00 0.00 C ATOM 132 C ALA A 10 15.773 66.924 64.868 1.00 0.00 C ATOM 133 O ALA A 10 16.186 65.907 65.387 1.00 0.00 O ATOM 134 CB ALA A 10 15.162 69.250 65.546 1.00 0.00 C ATOM 0 H ALA A 10 16.792 69.694 63.718 1.00 0.00 H new ATOM 0 HA ALA A 10 16.941 68.197 66.154 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.558 68.854 66.362 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.554 70.227 65.827 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.545 69.349 64.653 1.00 0.00 H new ATOM 140 N ALA A 11 14.844 66.887 63.951 1.00 0.00 N ATOM 141 CA ALA A 11 14.270 65.580 63.524 1.00 0.00 C ATOM 142 C ALA A 11 15.391 64.692 62.979 1.00 0.00 C ATOM 143 O ALA A 11 15.238 63.495 62.836 1.00 0.00 O ATOM 144 CB ALA A 11 13.226 65.813 62.430 1.00 0.00 C ATOM 0 H ALA A 11 14.458 67.705 63.480 1.00 0.00 H new ATOM 0 HA ALA A 11 13.797 65.092 64.376 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.806 64.857 62.118 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.430 66.450 62.816 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.697 66.299 61.575 1.00 0.00 H new ATOM 150 N GLU A 12 16.518 65.275 62.674 1.00 0.00 N ATOM 151 CA GLU A 12 17.656 64.479 62.137 1.00 0.00 C ATOM 152 C GLU A 12 18.332 63.718 63.281 1.00 0.00 C ATOM 153 O GLU A 12 18.424 62.507 63.264 1.00 0.00 O ATOM 154 CB GLU A 12 18.664 65.429 61.487 1.00 0.00 C ATOM 155 CG GLU A 12 19.392 64.715 60.350 1.00 0.00 C ATOM 156 CD GLU A 12 20.147 65.745 59.506 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.673 66.685 60.084 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.187 65.579 58.294 1.00 0.00 O ATOM 0 H GLU A 12 16.699 66.274 62.775 1.00 0.00 H new ATOM 0 HA GLU A 12 17.292 63.766 61.397 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.151 66.311 61.105 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.383 65.775 62.230 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.087 63.979 60.754 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.678 64.173 59.730 1.00 0.00 H new ATOM 165 N ALA A 13 18.797 64.421 64.279 1.00 0.00 N ATOM 166 CA ALA A 13 19.459 63.744 65.428 1.00 0.00 C ATOM 167 C ALA A 13 18.566 62.610 65.912 1.00 0.00 C ATOM 168 O ALA A 13 19.026 61.533 66.234 1.00 0.00 O ATOM 169 CB ALA A 13 19.662 64.747 66.563 1.00 0.00 C ATOM 0 H ALA A 13 18.746 65.437 64.347 1.00 0.00 H new ATOM 0 HA ALA A 13 20.426 63.350 65.117 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.147 64.251 67.404 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.289 65.568 66.215 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.695 65.138 66.880 1.00 0.00 H new ATOM 175 N ALA A 14 17.288 62.844 65.954 1.00 0.00 N ATOM 176 CA ALA A 14 16.359 61.773 66.404 1.00 0.00 C ATOM 177 C ALA A 14 16.742 60.486 65.682 1.00 0.00 C ATOM 178 O ALA A 14 16.661 59.401 66.223 1.00 0.00 O ATOM 179 CB ALA A 14 14.920 62.156 66.052 1.00 0.00 C ATOM 0 H ALA A 14 16.846 63.727 65.697 1.00 0.00 H new ATOM 0 HA ALA A 14 16.428 61.638 67.483 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.243 61.369 66.383 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.660 63.091 66.549 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.830 62.281 64.973 1.00 0.00 H new ATOM 185 N ALA A 15 17.173 60.612 64.458 1.00 0.00 N ATOM 186 CA ALA A 15 17.585 59.414 63.677 1.00 0.00 C ATOM 187 C ALA A 15 19.087 59.193 63.864 1.00 0.00 C ATOM 188 O ALA A 15 19.566 58.076 63.882 1.00 0.00 O ATOM 189 CB ALA A 15 17.287 59.649 62.193 1.00 0.00 C ATOM 0 H ALA A 15 17.258 61.500 63.963 1.00 0.00 H new ATOM 0 HA ALA A 15 17.036 58.538 64.023 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.588 58.773 61.618 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.219 59.822 62.059 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.842 60.520 61.844 1.00 0.00 H new ATOM 195 N GLN A 16 19.836 60.255 64.002 1.00 0.00 N ATOM 196 CA GLN A 16 21.308 60.116 64.186 1.00 0.00 C ATOM 197 C GLN A 16 21.604 59.667 65.617 1.00 0.00 C ATOM 198 O GLN A 16 22.181 60.405 66.391 1.00 0.00 O ATOM 199 CB GLN A 16 21.995 61.464 63.925 1.00 0.00 C ATOM 200 CG GLN A 16 21.317 62.206 62.760 1.00 0.00 C ATOM 201 CD GLN A 16 20.803 61.211 61.712 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.540 61.222 61.385 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.557 60.416 61.188 1.00 0.00 N flip ATOM 0 H GLN A 16 19.490 61.214 63.995 1.00 0.00 H new ATOM 0 HA GLN A 16 21.688 59.375 63.483 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.956 62.078 64.825 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.048 61.302 63.695 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.489 62.806 63.137 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.025 62.895 62.299 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.545 60.406 61.442 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.203 59.758 60.494 1.00 0.00 H new