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 25.984 13.880 -7.487 1.00 0.00 N ATOM 123 CA ASP A 664 26.187 13.297 -6.127 1.00 0.00 C ATOM 124 C ASP A 664 26.320 11.774 -6.221 1.00 0.00 C ATOM 125 O ASP A 664 27.328 11.207 -5.850 1.00 0.00 O ATOM 126 CB ASP A 664 24.934 13.679 -5.338 1.00 0.00 C ATOM 127 CG ASP A 664 25.322 14.022 -3.898 1.00 0.00 C ATOM 128 OD1 ASP A 664 25.957 15.045 -3.704 1.00 0.00 O ATOM 129 OD2 ASP A 664 24.976 13.254 -3.014 1.00 0.00 O ATOM 0 HA ASP A 664 27.095 13.667 -5.650 1.00 0.00 H new ATOM 0 HB2 ASP A 664 24.442 14.532 -5.806 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.220 12.855 -5.347 1.00 0.00 H new ATOM 134 N LYS A 665 25.309 11.111 -6.715 1.00 0.00 N ATOM 135 CA LYS A 665 25.376 9.623 -6.835 1.00 0.00 C ATOM 136 C LYS A 665 26.542 9.220 -7.742 1.00 0.00 C ATOM 137 O LYS A 665 27.153 8.185 -7.559 1.00 0.00 O ATOM 138 CB LYS A 665 24.041 9.212 -7.461 1.00 0.00 C ATOM 139 CG LYS A 665 23.098 8.695 -6.369 1.00 0.00 C ATOM 140 CD LYS A 665 22.837 7.202 -6.579 1.00 0.00 C ATOM 141 CE LYS A 665 23.945 6.390 -5.905 1.00 0.00 C ATOM 142 NZ LYS A 665 23.585 4.966 -6.153 1.00 0.00 N ATOM 0 H LYS A 665 24.440 11.534 -7.041 1.00 0.00 H new ATOM 0 HA LYS A 665 25.539 9.138 -5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.590 10.063 -7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.203 8.439 -8.212 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.538 8.863 -5.386 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.158 9.246 -6.396 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.867 6.929 -6.163 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.802 6.975 -7.644 1.00 0.00 H new ATOM 0 HE2 LYS A 665 24.921 6.629 -6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 665 23.997 6.604 -4.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 24.300 4.347 -5.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 22.654 4.765 -5.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 23.550 4.790 -7.177 1.00 0.00 H new ATOM 156 N TRP A 666 26.852 10.032 -8.717 1.00 0.00 N ATOM 157 CA TRP A 666 27.976 9.707 -9.642 1.00 0.00 C ATOM 158 C TRP A 666 29.311 10.173 -9.053 1.00 0.00 C ATOM 159 O TRP A 666 30.368 9.773 -9.501 1.00 0.00 O ATOM 160 CB TRP A 666 27.667 10.491 -10.918 1.00 0.00 C ATOM 161 CG TRP A 666 26.956 9.607 -11.888 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.667 9.749 -12.275 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.473 8.451 -12.599 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.361 8.749 -13.182 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.444 7.922 -13.413 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.724 7.818 -12.612 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.653 6.800 -14.215 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.941 6.688 -13.418 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.907 6.180 -14.219 1.00 0.00 C ATOM 0 H TRP A 666 26.373 10.911 -8.913 1.00 0.00 H new ATOM 0 HA TRP A 666 28.063 8.635 -9.818 1.00 0.00 H new ATOM 0 HB2 TRP A 666 27.052 11.360 -10.683 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.591 10.865 -11.360 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.989 10.516 -11.933 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.449 8.636 -13.625 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.526 8.202 -11.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.853 6.413 -14.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.908 6.208 -13.421 1.00 0.00 H new ATOM 0 HH2 TRP A 666 28.079 5.312 -14.838 1.00 0.00 H new ATOM 180 N ALA A 667 29.274 11.042 -8.080 1.00 0.00 N ATOM 181 CA ALA A 667 30.550 11.554 -7.503 1.00 0.00 C ATOM 182 C ALA A 667 31.308 10.455 -6.757 1.00 0.00 C ATOM 183 O ALA A 667 32.522 10.405 -6.780 1.00 0.00 O ATOM 184 CB ALA A 667 30.141 12.672 -6.549 1.00 0.00 C ATOM 0 H ALA A 667 28.423 11.417 -7.662 1.00 0.00 H new ATOM 0 HA ALA A 667 31.225 11.907 -8.283 1.00 0.00 H new ATOM 0 HB1 ALA A 667 31.031 13.098 -6.085 1.00 0.00 H new ATOM 0 HB2 ALA A 667 29.613 13.448 -7.103 1.00 0.00 H new ATOM 0 HB3 ALA A 667 29.486 12.269 -5.776 1.00 0.00 H new ATOM 190 N SER A 668 30.608 9.577 -6.090 1.00 0.00 N ATOM 191 CA SER A 668 31.308 8.494 -5.341 1.00 0.00 C ATOM 192 C SER A 668 32.027 7.560 -6.314 1.00 0.00 C ATOM 193 O SER A 668 32.908 6.817 -5.931 1.00 0.00 O ATOM 194 CB SER A 668 30.214 7.751 -4.575 1.00 0.00 C ATOM 195 OG SER A 668 29.487 6.926 -5.476 1.00 0.00 O ATOM 0 H SER A 668 29.590 9.562 -6.031 1.00 0.00 H new ATOM 0 HA SER A 668 32.066 8.888 -4.664 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.656 7.145 -3.784 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.543 8.463 -4.094 1.00 0.00 H new ATOM 0 HG SER A 668 28.785 6.447 -4.987 1.00 0.00 H new ATOM 201 N LEU A 669 31.677 7.602 -7.573 1.00 0.00 N ATOM 202 CA LEU A 669 32.356 6.728 -8.563 1.00 0.00 C ATOM 203 C LEU A 669 33.699 7.338 -8.956 1.00 0.00 C ATOM 204 O LEU A 669 34.707 6.664 -9.020 1.00 0.00 O ATOM 205 CB LEU A 669 31.404 6.689 -9.748 1.00 0.00 C ATOM 206 CG LEU A 669 30.337 5.627 -9.491 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.016 6.308 -9.146 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.160 4.764 -10.742 1.00 0.00 C ATOM 0 H LEU A 669 30.949 8.206 -7.955 1.00 0.00 H new ATOM 0 HA LEU A 669 32.567 5.730 -8.179 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.939 7.664 -9.890 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.950 6.461 -10.663 1.00 0.00 H new ATOM 0 HG LEU A 669 30.647 4.994 -8.659 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.254 5.551 -8.962 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.144 6.919 -8.252 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.705 6.942 -9.977 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.398 4.007 -10.557 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.851 5.393 -11.577 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.104 4.277 -10.985 1.00 0.00 H new ATOM 220 N TRP A 670 33.727 8.630 -9.185 1.00 0.00 N ATOM 221 CA TRP A 670 35.015 9.296 -9.528 1.00 0.00 C ATOM 222 C TRP A 670 35.987 9.047 -8.379 1.00 0.00 C ATOM 223 O TRP A 670 37.172 8.864 -8.579 1.00 0.00 O ATOM 224 CB TRP A 670 34.687 10.784 -9.661 1.00 0.00 C ATOM 225 CG TRP A 670 35.638 11.420 -10.624 1.00 0.00 C ATOM 226 CD1 TRP A 670 35.318 11.838 -11.870 1.00 0.00 C ATOM 227 CD2 TRP A 670 37.053 11.717 -10.443 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.446 12.372 -12.466 1.00 0.00 N ATOM 229 CE2 TRP A 670 37.541 12.320 -11.625 1.00 0.00 C ATOM 230 CE3 TRP A 670 37.951 11.523 -9.377 1.00 0.00 C ATOM 231 CZ2 TRP A 670 38.873 12.717 -11.748 1.00 0.00 C ATOM 232 CZ3 TRP A 670 39.293 11.921 -9.498 1.00 0.00 C ATOM 233 CH2 TRP A 670 39.753 12.517 -10.681 1.00 0.00 C ATOM 0 H TRP A 670 32.915 9.246 -9.148 1.00 0.00 H new ATOM 0 HA TRP A 670 35.468 8.924 -10.447 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.662 10.912 -10.008 1.00 0.00 H new ATOM 0 HB3 TRP A 670 34.757 11.271 -8.688 1.00 0.00 H new ATOM 0 HD1 TRP A 670 34.341 11.766 -12.325 1.00 0.00 H new ATOM 0 HE1 TRP A 670 36.467 12.757 -13.410 1.00 0.00 H new ATOM 0 HE3 TRP A 670 37.607 11.066 -8.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 39.221 13.176 -12.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 39.975 11.767 -8.675 1.00 0.00 H new ATOM 0 HH2 TRP A 670 40.786 12.821 -10.767 1.00 0.00 H new ATOM 244 N ALA A 671 35.480 9.011 -7.172 1.00 0.00 N ATOM 245 CA ALA A 671 36.355 8.740 -6.000 1.00 0.00 C ATOM 246 C ALA A 671 36.769 7.272 -6.030 1.00 0.00 C ATOM 247 O ALA A 671 37.805 6.889 -5.525 1.00 0.00 O ATOM 248 CB ALA A 671 35.490 9.036 -4.773 1.00 0.00 C ATOM 0 H ALA A 671 34.495 9.158 -6.952 1.00 0.00 H new ATOM 0 HA ALA A 671 37.263 9.344 -5.994 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.070 8.858 -3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.167 10.077 -4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.616 8.385 -4.778 1.00 0.00 H new ATOM 254 N TRP A 672 35.927 6.444 -6.597 1.00 0.00 N ATOM 255 CA TRP A 672 36.206 4.982 -6.648 1.00 0.00 C ATOM 256 C TRP A 672 37.477 4.697 -7.455 1.00 0.00 C ATOM 257 O TRP A 672 38.378 4.031 -6.987 1.00 0.00 O ATOM 258 CB TRP A 672 34.965 4.376 -7.322 1.00 0.00 C ATOM 259 CG TRP A 672 34.261 3.478 -6.360 1.00 0.00 C ATOM 260 CD1 TRP A 672 33.120 3.767 -5.691 1.00 0.00 C ATOM 261 CD2 TRP A 672 34.645 2.147 -5.952 1.00 0.00 C ATOM 262 NE1 TRP A 672 32.788 2.685 -4.891 1.00 0.00 N ATOM 263 CE2 TRP A 672 33.703 1.659 -5.020 1.00 0.00 C ATOM 264 CE3 TRP A 672 35.718 1.334 -6.306 1.00 0.00 C ATOM 265 CZ2 TRP A 672 33.830 0.390 -4.455 1.00 0.00 C ATOM 266 CZ3 TRP A 672 35.858 0.054 -5.744 1.00 0.00 C ATOM 267 CH2 TRP A 672 34.914 -0.417 -4.817 1.00 0.00 C ATOM 0 H TRP A 672 35.048 6.726 -7.031 1.00 0.00 H new ATOM 0 HA TRP A 672 36.382 4.556 -5.660 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.294 5.169 -7.652 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.258 3.816 -8.210 1.00 0.00 H new ATOM 0 HD1 TRP A 672 32.561 4.688 -5.768 1.00 0.00 H new ATOM 0 HE1 TRP A 672 31.970 2.651 -4.283 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.448 1.690 -7.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.098 0.034 -3.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 36.694 -0.569 -6.026 1.00 0.00 H new ATOM 0 HH2 TRP A 672 35.025 -1.400 -4.384 1.00 0.00 H new