USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= -0.0248 X(o=-0.025,f=-0.33) USER MOD Single : A 671 ASN : amide:sc= 0.843 K(o=0.84,f=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 661 19.430 1.378 -1.627 1.00 0.00 N ATOM 72 CA LEU A 661 20.156 2.392 -0.814 1.00 0.00 C ATOM 73 C LEU A 661 20.326 1.915 0.631 1.00 0.00 C ATOM 74 O LEU A 661 20.506 2.706 1.536 1.00 0.00 O ATOM 75 CB LEU A 661 19.262 3.620 -0.860 1.00 0.00 C ATOM 76 CG LEU A 661 19.440 4.383 -2.183 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.281 5.634 -1.935 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.129 3.524 -3.257 1.00 0.00 C ATOM 0 HA LEU A 661 21.159 2.584 -1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.220 3.320 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.497 4.277 -0.023 1.00 0.00 H new ATOM 0 HG LEU A 661 18.448 4.648 -2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.409 6.178 -2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.777 6.273 -1.210 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.258 5.345 -1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.234 4.103 -4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.115 3.222 -2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.527 2.637 -3.455 1.00 0.00 H new ATOM 90 N ALA A 662 20.277 0.632 0.851 1.00 0.00 N ATOM 91 CA ALA A 662 20.441 0.102 2.229 1.00 0.00 C ATOM 92 C ALA A 662 21.817 0.491 2.759 1.00 0.00 C ATOM 93 O ALA A 662 22.825 -0.086 2.398 1.00 0.00 O ATOM 94 CB ALA A 662 20.324 -1.417 2.092 1.00 0.00 C ATOM 0 H ALA A 662 20.130 -0.075 0.131 1.00 0.00 H new ATOM 0 HA ALA A 662 19.699 0.497 2.923 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.435 -1.880 3.072 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.348 -1.671 1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 662 21.106 -1.784 1.427 1.00 0.00 H new ATOM 100 N LEU A 663 21.861 1.476 3.607 1.00 0.00 N ATOM 101 CA LEU A 663 23.169 1.931 4.167 1.00 0.00 C ATOM 102 C LEU A 663 23.911 0.751 4.795 1.00 0.00 C ATOM 103 O LEU A 663 25.122 0.751 4.900 1.00 0.00 O ATOM 104 CB LEU A 663 22.809 2.969 5.232 1.00 0.00 C ATOM 105 CG LEU A 663 22.354 4.262 4.553 1.00 0.00 C ATOM 106 CD1 LEU A 663 21.668 5.164 5.580 1.00 0.00 C ATOM 107 CD2 LEU A 663 23.570 4.986 3.971 1.00 0.00 C ATOM 0 H LEU A 663 21.046 1.991 3.941 1.00 0.00 H new ATOM 0 HA LEU A 663 23.823 2.347 3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 663 22.017 2.586 5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 663 23.671 3.165 5.870 1.00 0.00 H new ATOM 0 HG LEU A 663 21.653 4.025 3.753 1.00 0.00 H new ATOM 0 HD11 LEU A 663 21.344 6.085 5.096 1.00 0.00 H new ATOM 0 HD12 LEU A 663 20.802 4.649 5.996 1.00 0.00 H new ATOM 0 HD13 LEU A 663 22.368 5.402 6.381 1.00 0.00 H new ATOM 0 HD21 LEU A 663 23.247 5.908 3.487 1.00 0.00 H new ATOM 0 HD22 LEU A 663 24.270 5.223 4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 663 24.060 4.344 3.239 1.00 0.00 H new ATOM 119 N ASP A 664 23.193 -0.262 5.190 1.00 0.00 N ATOM 120 CA ASP A 664 23.855 -1.456 5.786 1.00 0.00 C ATOM 121 C ASP A 664 24.605 -2.212 4.687 1.00 0.00 C ATOM 122 O ASP A 664 25.607 -2.854 4.929 1.00 0.00 O ATOM 123 CB ASP A 664 22.716 -2.308 6.348 1.00 0.00 C ATOM 124 CG ASP A 664 22.306 -1.771 7.721 1.00 0.00 C ATOM 125 OD1 ASP A 664 22.885 -2.206 8.702 1.00 0.00 O ATOM 126 OD2 ASP A 664 21.419 -0.934 7.766 1.00 0.00 O ATOM 0 H ASP A 664 22.176 -0.315 5.126 1.00 0.00 H new ATOM 0 HA ASP A 664 24.577 -1.198 6.561 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.864 -2.288 5.669 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.033 -3.348 6.432 1.00 0.00 H new ATOM 131 N SER A 665 24.124 -2.124 3.473 1.00 0.00 N ATOM 132 CA SER A 665 24.801 -2.819 2.341 1.00 0.00 C ATOM 133 C SER A 665 25.784 -1.866 1.657 1.00 0.00 C ATOM 134 O SER A 665 26.751 -2.283 1.050 1.00 0.00 O ATOM 135 CB SER A 665 23.675 -3.208 1.384 1.00 0.00 C ATOM 136 OG SER A 665 24.184 -4.096 0.397 1.00 0.00 O ATOM 0 H SER A 665 23.288 -1.598 3.218 1.00 0.00 H new ATOM 0 HA SER A 665 25.372 -3.688 2.668 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.863 -3.684 1.934 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.261 -2.318 0.910 1.00 0.00 H new ATOM 0 HG SER A 665 23.464 -4.349 -0.218 1.00 0.00 H new ATOM 142 N TRP A 666 25.547 -0.587 1.763 1.00 0.00 N ATOM 143 CA TRP A 666 26.455 0.420 1.143 1.00 0.00 C ATOM 144 C TRP A 666 27.738 0.552 1.962 1.00 0.00 C ATOM 145 O TRP A 666 28.798 0.817 1.429 1.00 0.00 O ATOM 146 CB TRP A 666 25.667 1.726 1.194 1.00 0.00 C ATOM 147 CG TRP A 666 24.927 1.903 -0.083 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.703 1.406 -0.376 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.367 2.623 -1.245 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.370 1.789 -1.666 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.374 2.546 -2.243 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.534 3.330 -1.510 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.542 3.161 -3.483 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.718 3.955 -2.755 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.722 3.870 -3.742 1.00 0.00 C ATOM 0 H TRP A 666 24.750 -0.191 2.261 1.00 0.00 H new ATOM 0 HA TRP A 666 26.749 0.146 0.130 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.970 1.711 2.032 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.343 2.566 1.356 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.089 0.811 0.284 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.496 1.544 -2.131 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.303 3.399 -0.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.771 3.091 -4.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.628 4.502 -2.954 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.866 4.350 -4.699 1.00 0.00 H new ATOM 166 N LYS A 667 27.645 0.386 3.256 1.00 0.00 N ATOM 167 CA LYS A 667 28.863 0.518 4.115 1.00 0.00 C ATOM 168 C LYS A 667 30.025 -0.272 3.503 1.00 0.00 C ATOM 169 O LYS A 667 31.177 0.085 3.651 1.00 0.00 O ATOM 170 CB LYS A 667 28.466 -0.053 5.477 1.00 0.00 C ATOM 171 CG LYS A 667 28.148 1.093 6.440 1.00 0.00 C ATOM 172 CD LYS A 667 28.430 0.645 7.876 1.00 0.00 C ATOM 173 CE LYS A 667 28.470 1.868 8.796 1.00 0.00 C ATOM 174 NZ LYS A 667 29.605 1.613 9.725 1.00 0.00 N ATOM 0 H LYS A 667 26.783 0.166 3.755 1.00 0.00 H new ATOM 0 HA LYS A 667 29.197 1.552 4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.598 -0.704 5.371 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.276 -0.664 5.877 1.00 0.00 H new ATOM 0 HG2 LYS A 667 28.752 1.967 6.195 1.00 0.00 H new ATOM 0 HG3 LYS A 667 27.104 1.389 6.338 1.00 0.00 H new ATOM 0 HD2 LYS A 667 27.658 -0.049 8.210 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.379 0.112 7.922 1.00 0.00 H new ATOM 0 HE2 LYS A 667 28.624 2.785 8.227 1.00 0.00 H new ATOM 0 HE3 LYS A 667 27.533 1.984 9.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 29.697 2.409 10.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 29.428 0.737 10.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 30.485 1.514 9.179 1.00 0.00 H new ATOM 188 N ASN A 668 29.725 -1.331 2.801 1.00 0.00 N ATOM 189 CA ASN A 668 30.807 -2.132 2.158 1.00 0.00 C ATOM 190 C ASN A 668 31.451 -1.315 1.037 1.00 0.00 C ATOM 191 O ASN A 668 32.658 -1.297 0.892 1.00 0.00 O ATOM 192 CB ASN A 668 30.114 -3.375 1.596 1.00 0.00 C ATOM 193 CG ASN A 668 29.975 -4.426 2.699 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.936 -4.754 3.366 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.810 -4.970 2.922 1.00 0.00 N ATOM 0 H ASN A 668 28.778 -1.676 2.645 1.00 0.00 H new ATOM 0 HA ASN A 668 31.598 -2.402 2.857 1.00 0.00 H new ATOM 0 HB2 ASN A 668 29.131 -3.111 1.205 1.00 0.00 H new ATOM 0 HB3 ASN A 668 30.690 -3.780 0.764 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.706 -5.670 3.656 1.00 0.00 H new ATOM 0 HD22 ASN A 668 28.003 -4.695 2.362 1.00 0.00 H new ATOM 202 N LEU A 669 30.667 -0.626 0.252 1.00 0.00 N ATOM 203 CA LEU A 669 31.242 0.203 -0.847 1.00 0.00 C ATOM 204 C LEU A 669 31.984 1.412 -0.269 1.00 0.00 C ATOM 205 O LEU A 669 33.029 1.791 -0.758 1.00 0.00 O ATOM 206 CB LEU A 669 30.038 0.665 -1.668 1.00 0.00 C ATOM 207 CG LEU A 669 30.443 0.773 -3.141 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.315 0.242 -4.026 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.717 2.238 -3.490 1.00 0.00 C ATOM 0 H LEU A 669 29.650 -0.601 0.325 1.00 0.00 H new ATOM 0 HA LEU A 669 31.960 -0.355 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.214 -0.040 -1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.684 1.630 -1.304 1.00 0.00 H new ATOM 0 HG LEU A 669 31.344 0.183 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.607 0.320 -5.073 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.121 -0.802 -3.781 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.412 0.829 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.005 2.314 -4.538 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.817 2.828 -3.317 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.524 2.616 -2.863 1.00 0.00 H new ATOM 221 N TRP A 670 31.461 2.036 0.755 1.00 0.00 N ATOM 222 CA TRP A 670 32.164 3.222 1.327 1.00 0.00 C ATOM 223 C TRP A 670 33.512 2.795 1.906 1.00 0.00 C ATOM 224 O TRP A 670 34.462 3.553 1.902 1.00 0.00 O ATOM 225 CB TRP A 670 31.248 3.763 2.422 1.00 0.00 C ATOM 226 CG TRP A 670 30.096 4.528 1.841 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.003 4.890 2.547 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.890 5.036 0.483 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.142 5.588 1.723 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.641 5.705 0.443 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.647 4.988 -0.705 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.165 6.303 -0.725 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.168 5.588 -1.881 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.932 6.245 -1.890 1.00 0.00 C ATOM 0 H TRP A 670 30.588 1.779 1.215 1.00 0.00 H new ATOM 0 HA TRP A 670 32.364 3.983 0.573 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.871 2.937 3.025 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.818 4.410 3.089 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.830 4.669 3.590 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.246 5.970 2.025 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.603 4.486 -0.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.210 6.807 -0.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.757 5.542 -2.785 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.572 6.707 -2.798 1.00 0.00 H new ATOM 245 N ASN A 671 33.613 1.592 2.401 1.00 0.00 N ATOM 246 CA ASN A 671 34.909 1.129 2.976 1.00 0.00 C ATOM 247 C ASN A 671 35.858 0.685 1.857 1.00 0.00 C ATOM 248 O ASN A 671 37.063 0.693 2.009 1.00 0.00 O ATOM 249 CB ASN A 671 34.544 -0.060 3.867 1.00 0.00 C ATOM 250 CG ASN A 671 34.283 0.431 5.292 1.00 0.00 C ATOM 251 OD1 ASN A 671 35.171 0.427 6.121 1.00 0.00 O ATOM 252 ND2 ASN A 671 33.092 0.858 5.615 1.00 0.00 N ATOM 0 H ASN A 671 32.855 0.910 2.432 1.00 0.00 H new ATOM 0 HA ASN A 671 35.418 1.917 3.531 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.659 -0.563 3.476 1.00 0.00 H new ATOM 0 HB3 ASN A 671 35.353 -0.791 3.865 1.00 0.00 H new ATOM 0 HD21 ASN A 671 32.908 1.188 6.563 1.00 0.00 H new ATOM 0 HD22 ASN A 671 32.346 0.862 4.920 1.00 0.00 H new ATOM 259 N TRP A 672 35.312 0.282 0.738 1.00 0.00 N ATOM 260 CA TRP A 672 36.157 -0.187 -0.404 1.00 0.00 C ATOM 261 C TRP A 672 37.256 0.831 -0.719 1.00 0.00 C ATOM 262 O TRP A 672 38.433 0.528 -0.671 1.00 0.00 O ATOM 263 CB TRP A 672 35.185 -0.274 -1.579 1.00 0.00 C ATOM 264 CG TRP A 672 34.872 -1.697 -1.896 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.665 -2.682 -0.992 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.716 -2.301 -3.204 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.393 -3.857 -1.671 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.416 -3.672 -3.040 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.809 -1.789 -4.506 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.213 -4.510 -4.137 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.607 -2.627 -5.615 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.309 -3.986 -5.431 1.00 0.00 C ATOM 0 H TRP A 672 34.307 0.257 0.564 1.00 0.00 H new ATOM 0 HA TRP A 672 36.653 -1.133 -0.187 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.266 0.261 -1.339 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.618 0.212 -2.453 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.705 -2.570 0.081 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.199 -4.749 -1.217 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.037 -0.744 -4.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.984 -5.555 -3.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.681 -2.224 -6.614 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.154 -4.626 -6.287 1.00 0.00 H new ATOM 283 N PHE A 673 36.876 2.037 -1.044 1.00 0.00 N ATOM 284 CA PHE A 673 37.892 3.082 -1.367 1.00 0.00 C ATOM 285 C PHE A 673 38.761 3.375 -0.141 1.00 0.00 C ATOM 286 O PHE A 673 38.398 4.158 0.715 1.00 0.00 O ATOM 287 CB PHE A 673 37.081 4.318 -1.756 1.00 0.00 C ATOM 288 CG PHE A 673 36.342 4.051 -3.046 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.057 3.761 -4.214 1.00 0.00 C ATOM 290 CD2 PHE A 673 34.943 4.093 -3.073 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.372 3.513 -5.410 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.259 3.845 -4.269 1.00 0.00 C ATOM 293 CZ PHE A 673 34.973 3.555 -5.437 1.00 0.00 C ATOM 0 H PHE A 673 35.905 2.345 -1.100 1.00 0.00 H new ATOM 0 HA PHE A 673 38.565 2.768 -2.165 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.374 4.566 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.742 5.177 -1.874 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.136 3.729 -4.193 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.392 4.317 -2.172 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.923 3.289 -6.312 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.180 3.878 -4.290 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.445 3.364 -6.359 1.00 0.00 H new