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 25.374 12.697 -7.020 1.00 0.00 N ATOM 123 CA ASP A 664 25.793 12.253 -5.658 1.00 0.00 C ATOM 124 C ASP A 664 26.111 10.754 -5.664 1.00 0.00 C ATOM 125 O ASP A 664 27.211 10.343 -5.348 1.00 0.00 O ATOM 126 CB ASP A 664 24.593 12.542 -4.756 1.00 0.00 C ATOM 127 CG ASP A 664 24.385 14.053 -4.650 1.00 0.00 C ATOM 128 OD1 ASP A 664 23.730 14.604 -5.519 1.00 0.00 O ATOM 129 OD2 ASP A 664 24.886 14.634 -3.701 1.00 0.00 O ATOM 0 HA ASP A 664 26.691 12.768 -5.316 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.698 12.069 -5.161 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.758 12.117 -3.766 1.00 0.00 H new ATOM 134 N LYS A 665 25.157 9.937 -6.023 1.00 0.00 N ATOM 135 CA LYS A 665 25.403 8.465 -6.051 1.00 0.00 C ATOM 136 C LYS A 665 26.524 8.137 -7.041 1.00 0.00 C ATOM 137 O LYS A 665 27.283 7.208 -6.849 1.00 0.00 O ATOM 138 CB LYS A 665 24.082 7.847 -6.511 1.00 0.00 C ATOM 139 CG LYS A 665 23.025 8.027 -5.419 1.00 0.00 C ATOM 140 CD LYS A 665 22.106 6.803 -5.389 1.00 0.00 C ATOM 141 CE LYS A 665 21.676 6.523 -3.946 1.00 0.00 C ATOM 142 NZ LYS A 665 21.611 5.038 -3.848 1.00 0.00 N ATOM 0 H LYS A 665 24.218 10.225 -6.298 1.00 0.00 H new ATOM 0 HA LYS A 665 25.713 8.080 -5.079 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.749 8.320 -7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.220 6.788 -6.727 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.507 8.157 -4.450 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.442 8.928 -5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.230 6.977 -6.014 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.623 5.936 -5.800 1.00 0.00 H new ATOM 0 HE2 LYS A 665 22.391 6.935 -3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 665 20.709 6.976 -3.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 21.322 4.766 -2.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 20.918 4.675 -4.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 22.547 4.635 -4.056 1.00 0.00 H new ATOM 156 N TRP A 666 26.631 8.896 -8.099 1.00 0.00 N ATOM 157 CA TRP A 666 27.701 8.638 -9.108 1.00 0.00 C ATOM 158 C TRP A 666 29.008 9.321 -8.695 1.00 0.00 C ATOM 159 O TRP A 666 30.064 9.022 -9.219 1.00 0.00 O ATOM 160 CB TRP A 666 27.171 9.259 -10.401 1.00 0.00 C ATOM 161 CG TRP A 666 26.508 8.207 -11.227 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.188 8.164 -11.525 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.111 7.050 -11.865 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.946 7.049 -12.307 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.102 6.329 -12.543 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.425 6.564 -11.916 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.389 5.161 -13.250 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.721 5.389 -12.627 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.704 4.689 -13.293 1.00 0.00 C ATOM 0 H TRP A 666 26.022 9.686 -8.309 1.00 0.00 H new ATOM 0 HA TRP A 666 27.919 7.575 -9.212 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.463 10.055 -10.170 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.989 9.713 -10.960 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.447 8.881 -11.205 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.027 6.790 -12.666 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.214 7.096 -11.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.602 4.626 -13.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.736 5.023 -12.661 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.937 3.786 -13.838 1.00 0.00 H new ATOM 180 N ALA A 667 28.944 10.257 -7.787 1.00 0.00 N ATOM 181 CA ALA A 667 30.188 10.975 -7.382 1.00 0.00 C ATOM 182 C ALA A 667 31.157 10.045 -6.650 1.00 0.00 C ATOM 183 O ALA A 667 32.360 10.154 -6.797 1.00 0.00 O ATOM 184 CB ALA A 667 29.723 12.104 -6.467 1.00 0.00 C ATOM 0 H ALA A 667 28.092 10.554 -7.311 1.00 0.00 H new ATOM 0 HA ALA A 667 30.731 11.350 -8.249 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.586 12.677 -6.129 1.00 0.00 H new ATOM 0 HB2 ALA A 667 29.044 12.759 -7.013 1.00 0.00 H new ATOM 0 HB3 ALA A 667 29.206 11.684 -5.604 1.00 0.00 H new ATOM 190 N SER A 668 30.652 9.138 -5.858 1.00 0.00 N ATOM 191 CA SER A 668 31.561 8.216 -5.117 1.00 0.00 C ATOM 192 C SER A 668 32.309 7.304 -6.091 1.00 0.00 C ATOM 193 O SER A 668 33.290 6.681 -5.736 1.00 0.00 O ATOM 194 CB SER A 668 30.668 7.413 -4.188 1.00 0.00 C ATOM 195 OG SER A 668 31.035 7.675 -2.839 1.00 0.00 O ATOM 0 H SER A 668 29.656 8.996 -5.692 1.00 0.00 H new ATOM 0 HA SER A 668 32.322 8.760 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 668 29.623 7.678 -4.351 1.00 0.00 H new ATOM 0 HB3 SER A 668 30.764 6.349 -4.403 1.00 0.00 H new ATOM 0 HG SER A 668 30.459 7.159 -2.237 1.00 0.00 H new ATOM 201 N LEU A 669 31.869 7.229 -7.320 1.00 0.00 N ATOM 202 CA LEU A 669 32.566 6.373 -8.311 1.00 0.00 C ATOM 203 C LEU A 669 33.763 7.122 -8.894 1.00 0.00 C ATOM 204 O LEU A 669 34.847 6.587 -9.016 1.00 0.00 O ATOM 205 CB LEU A 669 31.517 6.104 -9.379 1.00 0.00 C ATOM 206 CG LEU A 669 30.628 4.951 -8.917 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.273 5.500 -8.478 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.434 3.959 -10.064 1.00 0.00 C ATOM 0 H LEU A 669 31.054 7.728 -7.676 1.00 0.00 H new ATOM 0 HA LEU A 669 32.955 5.451 -7.880 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.917 6.997 -9.552 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.997 5.855 -10.325 1.00 0.00 H new ATOM 0 HG LEU A 669 31.102 4.441 -8.079 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.637 4.678 -8.148 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.414 6.202 -7.657 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.799 6.012 -9.316 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.799 3.138 -9.731 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.961 4.464 -10.906 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.403 3.567 -10.373 1.00 0.00 H new ATOM 220 N TRP A 670 33.581 8.379 -9.228 1.00 0.00 N ATOM 221 CA TRP A 670 34.716 9.182 -9.762 1.00 0.00 C ATOM 222 C TRP A 670 35.825 9.180 -8.715 1.00 0.00 C ATOM 223 O TRP A 670 36.998 9.146 -9.034 1.00 0.00 O ATOM 224 CB TRP A 670 34.159 10.592 -9.970 1.00 0.00 C ATOM 225 CG TRP A 670 34.882 11.253 -11.099 1.00 0.00 C ATOM 226 CD1 TRP A 670 34.355 11.501 -12.320 1.00 0.00 C ATOM 227 CD2 TRP A 670 36.249 11.756 -11.132 1.00 0.00 C ATOM 228 NE1 TRP A 670 35.312 12.123 -13.101 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.495 12.303 -12.414 1.00 0.00 C ATOM 230 CE3 TRP A 670 37.289 11.791 -10.185 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.730 12.863 -12.744 1.00 0.00 C ATOM 232 CZ3 TRP A 670 38.532 12.354 -10.515 1.00 0.00 C ATOM 233 CH2 TRP A 670 38.751 12.890 -11.792 1.00 0.00 C ATOM 0 H TRP A 670 32.695 8.878 -9.152 1.00 0.00 H new ATOM 0 HA TRP A 670 35.125 8.791 -10.694 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.092 10.544 -10.186 1.00 0.00 H new ATOM 0 HB3 TRP A 670 34.274 11.178 -9.058 1.00 0.00 H new ATOM 0 HD1 TRP A 670 33.351 11.254 -12.633 1.00 0.00 H new ATOM 0 HE1 TRP A 670 35.162 12.413 -14.067 1.00 0.00 H new ATOM 0 HE3 TRP A 670 37.130 11.382 -9.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 37.895 13.273 -13.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 39.324 12.374 -9.781 1.00 0.00 H new ATOM 0 HH2 TRP A 670 39.709 13.323 -12.039 1.00 0.00 H new ATOM 244 N ALA A 671 35.456 9.190 -7.458 1.00 0.00 N ATOM 245 CA ALA A 671 36.477 9.160 -6.378 1.00 0.00 C ATOM 246 C ALA A 671 37.096 7.765 -6.332 1.00 0.00 C ATOM 247 O ALA A 671 38.222 7.581 -5.921 1.00 0.00 O ATOM 248 CB ALA A 671 35.711 9.456 -5.087 1.00 0.00 C ATOM 0 H ALA A 671 34.488 9.218 -7.137 1.00 0.00 H new ATOM 0 HA ALA A 671 37.281 9.880 -6.530 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.402 9.450 -4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.238 10.435 -5.161 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.947 8.694 -4.935 1.00 0.00 H new ATOM 254 N TRP A 672 36.328 6.780 -6.727 1.00 0.00 N ATOM 255 CA TRP A 672 36.801 5.365 -6.691 1.00 0.00 C ATOM 256 C TRP A 672 38.035 5.171 -7.578 1.00 0.00 C ATOM 257 O TRP A 672 39.046 4.682 -7.133 1.00 0.00 O ATOM 258 CB TRP A 672 35.605 4.551 -7.204 1.00 0.00 C ATOM 259 CG TRP A 672 35.179 3.578 -6.157 1.00 0.00 C ATOM 260 CD1 TRP A 672 34.083 3.687 -5.369 1.00 0.00 C ATOM 261 CD2 TRP A 672 35.836 2.353 -5.774 1.00 0.00 C ATOM 262 NE1 TRP A 672 34.037 2.591 -4.522 1.00 0.00 N ATOM 263 CE2 TRP A 672 35.102 1.738 -4.737 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.993 1.730 -6.236 1.00 0.00 C ATOM 265 CZ2 TRP A 672 35.516 0.532 -4.171 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.419 0.517 -5.675 1.00 0.00 C ATOM 267 CH2 TRP A 672 36.682 -0.083 -4.641 1.00 0.00 C ATOM 0 H TRP A 672 35.378 6.901 -7.078 1.00 0.00 H new ATOM 0 HA TRP A 672 37.110 5.055 -5.693 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.779 5.217 -7.454 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.876 4.022 -8.118 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.365 4.493 -5.396 1.00 0.00 H new ATOM 0 HE1 TRP A 672 33.308 2.434 -3.827 1.00 0.00 H new ATOM 0 HE3 TRP A 672 37.566 2.184 -7.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.942 0.077 -3.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 38.318 0.042 -6.040 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.014 -1.016 -4.210 1.00 0.00 H new