USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N ASP A 664 25.228 13.082 -8.309 1.00 0.00 N ATOM 123 CA ASP A 664 25.540 12.814 -6.873 1.00 0.00 C ATOM 124 C ASP A 664 25.818 11.323 -6.666 1.00 0.00 C ATOM 125 O ASP A 664 26.885 10.938 -6.230 1.00 0.00 O ATOM 126 CB ASP A 664 24.286 13.239 -6.108 1.00 0.00 C ATOM 127 CG ASP A 664 24.053 14.738 -6.298 1.00 0.00 C ATOM 128 OD1 ASP A 664 24.748 15.511 -5.658 1.00 0.00 O ATOM 129 OD2 ASP A 664 23.186 15.089 -7.081 1.00 0.00 O ATOM 0 HA ASP A 664 26.424 13.353 -6.533 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.422 12.678 -6.465 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.399 13.010 -5.048 1.00 0.00 H new ATOM 134 N LYS A 665 24.867 10.483 -6.980 1.00 0.00 N ATOM 135 CA LYS A 665 25.082 9.016 -6.804 1.00 0.00 C ATOM 136 C LYS A 665 26.247 8.553 -7.681 1.00 0.00 C ATOM 137 O LYS A 665 26.951 7.617 -7.356 1.00 0.00 O ATOM 138 CB LYS A 665 23.775 8.362 -7.254 1.00 0.00 C ATOM 139 CG LYS A 665 22.899 8.070 -6.029 1.00 0.00 C ATOM 140 CD LYS A 665 22.721 6.557 -5.868 1.00 0.00 C ATOM 141 CE LYS A 665 21.340 6.145 -6.382 1.00 0.00 C ATOM 142 NZ LYS A 665 21.279 4.670 -6.184 1.00 0.00 N ATOM 0 H LYS A 665 23.954 10.748 -7.349 1.00 0.00 H new ATOM 0 HA LYS A 665 25.330 8.753 -5.776 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.246 9.019 -7.944 1.00 0.00 H new ATOM 0 HB3 LYS A 665 23.985 7.438 -7.792 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.358 8.489 -5.134 1.00 0.00 H new ATOM 0 HG3 LYS A 665 21.927 8.550 -6.143 1.00 0.00 H new ATOM 0 HD2 LYS A 665 23.498 6.028 -6.420 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.828 6.278 -4.820 1.00 0.00 H new ATOM 0 HE2 LYS A 665 20.547 6.650 -5.831 1.00 0.00 H new ATOM 0 HE3 LYS A 665 21.215 6.408 -7.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 20.359 4.313 -6.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 22.041 4.215 -6.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 21.394 4.450 -5.174 1.00 0.00 H new ATOM 156 N TRP A 666 26.459 9.211 -8.790 1.00 0.00 N ATOM 157 CA TRP A 666 27.582 8.828 -9.695 1.00 0.00 C ATOM 158 C TRP A 666 28.875 9.522 -9.261 1.00 0.00 C ATOM 159 O TRP A 666 29.956 9.146 -9.669 1.00 0.00 O ATOM 160 CB TRP A 666 27.155 9.325 -11.077 1.00 0.00 C ATOM 161 CG TRP A 666 26.532 8.203 -11.841 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.228 8.125 -12.193 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.167 6.999 -12.352 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.023 6.946 -12.888 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.191 6.217 -13.011 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.484 6.518 -12.304 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.513 4.996 -13.605 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.814 5.289 -12.899 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.830 4.530 -13.549 1.00 0.00 C ATOM 0 H TRP A 666 25.899 10.002 -9.109 1.00 0.00 H new ATOM 0 HA TRP A 666 27.776 7.755 -9.681 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.447 10.147 -10.976 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.018 9.712 -11.618 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.471 8.862 -11.968 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.121 6.651 -13.263 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.249 7.096 -11.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.751 4.416 -14.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.831 4.927 -12.856 1.00 0.00 H new ATOM 0 HH2 TRP A 666 28.089 3.586 -14.006 1.00 0.00 H new ATOM 180 N ALA A 667 28.772 10.552 -8.463 1.00 0.00 N ATOM 181 CA ALA A 667 30.002 11.283 -8.040 1.00 0.00 C ATOM 182 C ALA A 667 30.886 10.411 -7.149 1.00 0.00 C ATOM 183 O ALA A 667 32.098 10.467 -7.221 1.00 0.00 O ATOM 184 CB ALA A 667 29.499 12.503 -7.276 1.00 0.00 C ATOM 0 H ALA A 667 27.896 10.916 -8.088 1.00 0.00 H new ATOM 0 HA ALA A 667 30.617 11.561 -8.896 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.349 13.092 -6.932 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.877 13.112 -7.932 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.911 12.178 -6.418 1.00 0.00 H new ATOM 190 N SER A 668 30.295 9.609 -6.304 1.00 0.00 N ATOM 191 CA SER A 668 31.116 8.746 -5.410 1.00 0.00 C ATOM 192 C SER A 668 31.893 7.725 -6.236 1.00 0.00 C ATOM 193 O SER A 668 32.878 7.175 -5.786 1.00 0.00 O ATOM 194 CB SER A 668 30.132 8.063 -4.476 1.00 0.00 C ATOM 195 OG SER A 668 30.415 8.443 -3.136 1.00 0.00 O ATOM 0 H SER A 668 29.285 9.515 -6.195 1.00 0.00 H new ATOM 0 HA SER A 668 31.852 9.321 -4.848 1.00 0.00 H new ATOM 0 HB2 SER A 668 29.111 8.342 -4.737 1.00 0.00 H new ATOM 0 HB3 SER A 668 30.204 6.981 -4.582 1.00 0.00 H new ATOM 0 HG SER A 668 29.781 8.005 -2.531 1.00 0.00 H new ATOM 201 N LEU A 669 31.474 7.478 -7.448 1.00 0.00 N ATOM 202 CA LEU A 669 32.204 6.507 -8.301 1.00 0.00 C ATOM 203 C LEU A 669 33.473 7.155 -8.850 1.00 0.00 C ATOM 204 O LEU A 669 34.536 6.567 -8.851 1.00 0.00 O ATOM 205 CB LEU A 669 31.228 6.178 -9.421 1.00 0.00 C ATOM 206 CG LEU A 669 30.287 5.072 -8.948 1.00 0.00 C ATOM 207 CD1 LEU A 669 28.910 5.665 -8.657 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.165 4.001 -10.034 1.00 0.00 C ATOM 0 H LEU A 669 30.657 7.909 -7.881 1.00 0.00 H new ATOM 0 HA LEU A 669 32.517 5.613 -7.761 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.658 7.065 -9.697 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.770 5.857 -10.311 1.00 0.00 H new ATOM 0 HG LEU A 669 30.687 4.620 -8.040 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.238 4.876 -8.319 1.00 0.00 H new ATOM 0 HD12 LEU A 669 28.998 6.424 -7.880 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.510 6.119 -9.564 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.493 3.213 -9.694 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.767 4.450 -10.944 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.148 3.576 -10.238 1.00 0.00 H new ATOM 220 N TRP A 670 33.373 8.387 -9.288 1.00 0.00 N ATOM 221 CA TRP A 670 34.573 9.101 -9.800 1.00 0.00 C ATOM 222 C TRP A 670 35.610 9.147 -8.676 1.00 0.00 C ATOM 223 O TRP A 670 36.799 9.047 -8.908 1.00 0.00 O ATOM 224 CB TRP A 670 34.077 10.505 -10.164 1.00 0.00 C ATOM 225 CG TRP A 670 35.238 11.392 -10.475 1.00 0.00 C ATOM 226 CD1 TRP A 670 35.881 12.166 -9.574 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.903 11.612 -11.753 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.899 12.848 -10.214 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.953 12.541 -11.559 1.00 0.00 C ATOM 230 CE3 TRP A 670 35.698 11.102 -13.048 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.771 12.948 -12.613 1.00 0.00 C ATOM 232 CZ3 TRP A 670 36.521 11.511 -14.111 1.00 0.00 C ATOM 233 CH2 TRP A 670 37.555 12.433 -13.894 1.00 0.00 C ATOM 0 H TRP A 670 32.507 8.926 -9.311 1.00 0.00 H new ATOM 0 HA TRP A 670 35.037 8.623 -10.663 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.409 10.452 -11.023 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.501 10.922 -9.338 1.00 0.00 H new ATOM 0 HD1 TRP A 670 35.639 12.240 -8.524 1.00 0.00 H new ATOM 0 HE1 TRP A 670 37.533 13.498 -9.749 1.00 0.00 H new ATOM 0 HE3 TRP A 670 34.904 10.392 -13.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 38.567 13.657 -12.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 36.356 11.113 -15.101 1.00 0.00 H new ATOM 0 HH2 TRP A 670 38.183 12.745 -14.715 1.00 0.00 H new ATOM 244 N ALA A 671 35.159 9.274 -7.454 1.00 0.00 N ATOM 245 CA ALA A 671 36.104 9.301 -6.305 1.00 0.00 C ATOM 246 C ALA A 671 36.669 7.898 -6.097 1.00 0.00 C ATOM 247 O ALA A 671 37.753 7.715 -5.576 1.00 0.00 O ATOM 248 CB ALA A 671 35.266 9.731 -5.101 1.00 0.00 C ATOM 0 H ALA A 671 34.174 9.360 -7.205 1.00 0.00 H new ATOM 0 HA ALA A 671 36.944 9.978 -6.462 1.00 0.00 H new ATOM 0 HB1 ALA A 671 35.898 9.773 -4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 671 34.838 10.716 -5.289 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.463 9.011 -4.941 1.00 0.00 H new ATOM 254 N TRP A 672 35.905 6.902 -6.468 1.00 0.00 N ATOM 255 CA TRP A 672 36.339 5.492 -6.268 1.00 0.00 C ATOM 256 C TRP A 672 37.603 5.182 -7.075 1.00 0.00 C ATOM 257 O TRP A 672 38.569 4.676 -6.544 1.00 0.00 O ATOM 258 CB TRP A 672 35.149 4.646 -6.740 1.00 0.00 C ATOM 259 CG TRP A 672 34.587 3.891 -5.579 1.00 0.00 C ATOM 260 CD1 TRP A 672 33.584 4.309 -4.773 1.00 0.00 C ATOM 261 CD2 TRP A 672 34.993 2.593 -5.084 1.00 0.00 C ATOM 262 NE1 TRP A 672 33.354 3.341 -3.810 1.00 0.00 N ATOM 263 CE2 TRP A 672 34.201 2.261 -3.963 1.00 0.00 C ATOM 264 CE3 TRP A 672 35.967 1.685 -5.505 1.00 0.00 C ATOM 265 CZ2 TRP A 672 34.376 1.058 -3.278 1.00 0.00 C ATOM 266 CZ3 TRP A 672 36.151 0.473 -4.823 1.00 0.00 C ATOM 267 CH2 TRP A 672 35.358 0.159 -3.710 1.00 0.00 C ATOM 0 H TRP A 672 34.990 7.010 -6.905 1.00 0.00 H new ATOM 0 HA TRP A 672 36.598 5.285 -5.230 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.383 5.287 -7.177 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.467 3.953 -7.519 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.051 5.244 -4.865 1.00 0.00 H new ATOM 0 HE1 TRP A 672 32.647 3.416 -3.079 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.583 1.917 -6.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.760 0.823 -2.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 36.907 -0.222 -5.157 1.00 0.00 H new ATOM 0 HH2 TRP A 672 35.505 -0.775 -3.187 1.00 0.00 H new