USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 116 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -1:sc= 0.986 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 31.817 -23.887 49.559 1.00 0.00 N ATOM 2 CA SER A 1 30.816 -24.952 49.759 1.00 0.00 C ATOM 3 C SER A 1 30.447 -25.063 51.237 1.00 0.00 C ATOM 4 O SER A 1 31.284 -25.452 52.049 1.00 0.00 O ATOM 5 CB SER A 1 31.355 -26.291 49.249 1.00 0.00 C ATOM 6 OG SER A 1 32.293 -26.798 50.169 1.00 0.00 O ATOM 0 H1 SER A 1 32.059 -23.823 48.549 1.00 0.00 H new ATOM 0 H2 SER A 1 31.426 -22.978 49.880 1.00 0.00 H new ATOM 0 H3 SER A 1 32.673 -24.108 50.106 1.00 0.00 H new ATOM 0 HA SER A 1 29.920 -24.696 49.193 1.00 0.00 H new ATOM 0 HB2 SER A 1 30.537 -26.999 49.119 1.00 0.00 H new ATOM 0 HB3 SER A 1 31.821 -26.160 48.272 1.00 0.00 H new ATOM 0 HG SER A 1 32.390 -26.171 50.916 1.00 0.00 H new ATOM 14 N VAL A 2 29.158 -24.883 51.544 1.00 0.00 N ATOM 15 CA VAL A 2 28.647 -25.203 52.867 1.00 0.00 C ATOM 16 C VAL A 2 28.323 -26.694 52.928 1.00 0.00 C ATOM 17 O VAL A 2 29.262 -27.497 52.899 1.00 0.00 O ATOM 18 CB VAL A 2 27.408 -24.357 53.143 1.00 0.00 C ATOM 19 CG1 VAL A 2 26.734 -24.845 54.422 1.00 0.00 C ATOM 20 CG2 VAL A 2 27.813 -22.895 53.310 1.00 0.00 C ATOM 0 H VAL A 2 28.460 -24.520 50.895 1.00 0.00 H new ATOM 0 HA VAL A 2 29.392 -24.980 53.630 1.00 0.00 H new ATOM 0 HB VAL A 2 26.715 -24.448 52.307 1.00 0.00 H new ATOM 0 HG11 VAL A 2 25.849 -24.241 54.620 1.00 0.00 H new ATOM 0 HG12 VAL A 2 26.442 -25.889 54.304 1.00 0.00 H new ATOM 0 HG13 VAL A 2 27.429 -24.754 55.257 1.00 0.00 H new ATOM 0 HG21 VAL A 2 26.927 -22.292 53.507 1.00 0.00 H new ATOM 0 HG22 VAL A 2 28.507 -22.803 54.145 1.00 0.00 H new ATOM 0 HG23 VAL A 2 28.295 -22.544 52.397 1.00 0.00 H new ATOM 30 N GLN A 3 27.066 -27.041 52.635 1.00 0.00 N ATOM 31 CA GLN A 3 26.714 -28.425 52.349 1.00 0.00 C ATOM 32 C GLN A 3 25.600 -28.458 51.309 1.00 0.00 C ATOM 33 O GLN A 3 25.787 -29.015 50.228 1.00 0.00 O ATOM 34 CB GLN A 3 26.285 -29.118 53.639 1.00 0.00 C ATOM 35 CG GLN A 3 26.895 -30.519 53.688 1.00 0.00 C ATOM 36 CD GLN A 3 25.845 -31.552 54.080 1.00 0.00 C ATOM 37 OE1 GLN A 3 25.306 -32.244 53.219 1.00 0.00 O ATOM 38 NE2 GLN A 3 25.669 -31.755 55.388 1.00 0.00 N ATOM 0 H GLN A 3 26.286 -26.386 52.591 1.00 0.00 H new ATOM 0 HA GLN A 3 27.576 -28.956 51.946 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.610 -28.537 54.502 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.198 -29.180 53.687 1.00 0.00 H new ATOM 0 HG2 GLN A 3 27.315 -30.772 52.715 1.00 0.00 H new ATOM 0 HG3 GLN A 3 27.716 -30.538 54.404 1.00 0.00 H new ATOM 0 HE21 GLN A 3 26.138 -31.154 56.065 1.00 0.00 H new ATOM 0 HE22 GLN A 3 25.065 -32.511 55.710 1.00 0.00 H new ATOM 47 N ALA A 4 24.587 -27.596 51.511 1.00 0.00 N ATOM 48 CA ALA A 4 23.417 -27.651 50.640 1.00 0.00 C ATOM 49 C ALA A 4 22.843 -29.065 50.657 1.00 0.00 C ATOM 50 O ALA A 4 23.495 -29.971 51.177 1.00 0.00 O ATOM 51 CB ALA A 4 23.828 -27.255 49.225 1.00 0.00 C ATOM 0 H ALA A 4 24.559 -26.883 52.240 1.00 0.00 H new ATOM 0 HA ALA A 4 22.652 -26.958 50.992 1.00 0.00 H new ATOM 0 HB1 ALA A 4 22.958 -27.294 48.569 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.231 -26.242 49.233 1.00 0.00 H new ATOM 0 HB3 ALA A 4 24.589 -27.945 48.860 1.00 0.00 H new ATOM 57 N ARG A 5 21.868 -29.316 49.757 1.00 0.00 N ATOM 58 CA ARG A 5 21.184 -30.604 49.805 1.00 0.00 C ATOM 59 C ARG A 5 21.090 -31.010 51.284 1.00 0.00 C ATOM 60 O ARG A 5 21.571 -32.086 51.644 1.00 0.00 O ATOM 61 CB ARG A 5 21.916 -31.657 48.988 1.00 0.00 C ATOM 62 CG ARG A 5 23.394 -31.344 48.819 1.00 0.00 C ATOM 63 CD ARG A 5 24.216 -32.017 49.918 1.00 0.00 C ATOM 64 NE ARG A 5 24.887 -33.217 49.411 1.00 0.00 N ATOM 65 CZ ARG A 5 24.424 -34.466 49.555 1.00 0.00 C ATOM 66 NH1 ARG A 5 23.272 -34.701 50.196 1.00 0.00 N ATOM 67 NH2 ARG A 5 25.136 -35.499 49.076 1.00 0.00 N ATOM 0 H ARG A 5 21.556 -28.674 49.028 1.00 0.00 H new ATOM 0 HA ARG A 5 20.190 -30.521 49.366 1.00 0.00 H new ATOM 0 HB2 ARG A 5 21.807 -32.627 49.472 1.00 0.00 H new ATOM 0 HB3 ARG A 5 21.451 -31.737 48.005 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.734 -31.686 47.842 1.00 0.00 H new ATOM 0 HG3 ARG A 5 23.549 -30.265 48.851 1.00 0.00 H new ATOM 0 HD2 ARG A 5 24.957 -31.317 50.303 1.00 0.00 H new ATOM 0 HD3 ARG A 5 23.566 -32.284 50.751 1.00 0.00 H new ATOM 0 HE ARG A 5 25.769 -33.093 48.913 1.00 0.00 H new ATOM 0 HH11 ARG A 5 22.735 -33.924 50.582 1.00 0.00 H new ATOM 0 HH12 ARG A 5 22.931 -35.657 50.298 1.00 0.00 H new ATOM 0 HH21 ARG A 5 26.025 -35.331 48.605 1.00 0.00 H new ATOM 0 HH22 ARG A 5 24.788 -36.452 49.183 1.00 0.00 H new ATOM 81 N TRP A 6 20.898 -29.995 52.136 1.00 0.00 N ATOM 82 CA TRP A 6 21.052 -30.159 53.572 1.00 0.00 C ATOM 83 C TRP A 6 20.082 -29.235 54.302 1.00 0.00 C ATOM 84 O TRP A 6 18.903 -29.205 53.939 1.00 0.00 O ATOM 85 CB TRP A 6 22.503 -29.865 53.959 1.00 0.00 C ATOM 86 CG TRP A 6 22.885 -28.415 53.972 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.377 -27.428 53.216 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.811 -27.759 54.902 1.00 0.00 C ATOM 89 NE1 TRP A 6 22.705 -26.204 53.780 1.00 0.00 N ATOM 90 CE2 TRP A 6 23.621 -26.358 54.804 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.744 -28.213 55.845 1.00 0.00 C ATOM 92 CZ2 TRP A 6 24.328 -25.455 55.608 1.00 0.00 C ATOM 93 CZ3 TRP A 6 25.453 -27.325 56.659 1.00 0.00 C ATOM 94 CH2 TRP A 6 25.263 -25.942 56.534 1.00 0.00 C ATOM 0 H TRP A 6 20.635 -29.053 51.847 1.00 0.00 H new ATOM 0 HA TRP A 6 20.820 -31.184 53.861 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.688 -30.281 54.949 1.00 0.00 H new ATOM 0 HB3 TRP A 6 23.160 -30.390 53.265 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.803 -27.566 52.311 1.00 0.00 H new ATOM 0 HE1 TRP A 6 22.321 -25.308 53.479 1.00 0.00 H new ATOM 0 HE3 TRP A 6 24.919 -29.274 55.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 24.155 -24.393 55.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.152 -27.707 57.389 1.00 0.00 H new ATOM 0 HH2 TRP A 6 25.832 -25.257 57.145 1.00 0.00 H new ATOM 105 N GLU A 7 20.479 -28.762 55.485 1.00 0.00 N ATOM 106 CA GLU A 7 19.573 -28.049 56.368 1.00 0.00 C ATOM 107 C GLU A 7 18.623 -27.186 55.544 1.00 0.00 C ATOM 108 O GLU A 7 17.426 -27.158 55.830 1.00 0.00 O ATOM 109 CB GLU A 7 20.383 -27.188 57.336 1.00 0.00 C ATOM 110 CG GLU A 7 20.502 -27.907 58.678 1.00 0.00 C ATOM 111 CD GLU A 7 21.594 -27.277 59.534 1.00 0.00 C ATOM 112 OE1 GLU A 7 22.076 -26.196 59.130 1.00 0.00 O ATOM 113 OE2 GLU A 7 21.999 -27.942 60.512 1.00 0.00 O ATOM 0 H GLU A 7 21.427 -28.864 55.849 1.00 0.00 H new ATOM 0 HA GLU A 7 18.980 -28.761 56.942 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.374 -26.995 56.926 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.900 -26.220 57.471 1.00 0.00 H new ATOM 0 HG2 GLU A 7 19.549 -27.862 59.205 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.726 -28.961 58.513 1.00 0.00 H new ATOM 120 N ALA A 8 19.100 -26.728 54.383 1.00 0.00 N ATOM 121 CA ALA A 8 18.240 -26.069 53.415 1.00 0.00 C ATOM 122 C ALA A 8 18.984 -25.891 52.096 1.00 0.00 C ATOM 123 O ALA A 8 18.747 -26.637 51.148 1.00 0.00 O ATOM 124 CB ALA A 8 17.798 -24.717 53.971 1.00 0.00 C ATOM 0 H ALA A 8 20.076 -26.805 54.097 1.00 0.00 H new ATOM 0 HA ALA A 8 17.357 -26.681 53.230 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.152 -24.219 53.247 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.251 -24.868 54.902 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.675 -24.098 54.161 1.00 0.00 H new ATOM 130 N ALA A 9 19.999 -25.021 52.100 1.00 0.00 N ATOM 131 CA ALA A 9 20.741 -24.720 50.887 1.00 0.00 C ATOM 132 C ALA A 9 21.463 -23.385 51.045 1.00 0.00 C ATOM 133 O ALA A 9 20.836 -22.422 51.497 1.00 0.00 O ATOM 134 CB ALA A 9 19.772 -24.665 49.706 1.00 0.00 C ATOM 0 H ALA A 9 20.319 -24.519 52.928 1.00 0.00 H new ATOM 0 HA ALA A 9 21.483 -25.498 50.704 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.323 -24.439 48.793 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.273 -25.628 49.600 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.028 -23.888 49.882 1.00 0.00 H new ATOM 140 N PHE A 10 22.800 -23.406 50.935 1.00 0.00 N ATOM 141 CA PHE A 10 23.599 -22.299 51.458 1.00 0.00 C ATOM 142 C PHE A 10 24.611 -21.822 50.432 1.00 0.00 C ATOM 143 O PHE A 10 24.592 -20.645 50.055 1.00 0.00 O ATOM 144 CB PHE A 10 24.276 -22.797 52.742 1.00 0.00 C ATOM 145 CG PHE A 10 24.768 -21.683 53.636 1.00 0.00 C ATOM 146 CD1 PHE A 10 25.516 -20.631 53.096 1.00 0.00 C ATOM 147 CD2 PHE A 10 24.473 -21.703 55.004 1.00 0.00 C ATOM 148 CE1 PHE A 10 25.971 -19.598 53.924 1.00 0.00 C ATOM 149 CE2 PHE A 10 24.928 -20.671 55.833 1.00 0.00 C ATOM 150 CZ PHE A 10 25.677 -19.619 55.294 1.00 0.00 C ATOM 0 H PHE A 10 23.335 -24.158 50.500 1.00 0.00 H new ATOM 0 HA PHE A 10 22.969 -21.437 51.679 1.00 0.00 H new ATOM 0 HB2 PHE A 10 23.571 -23.414 53.299 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.118 -23.436 52.475 1.00 0.00 H new ATOM 0 HD1 PHE A 10 25.742 -20.616 52.040 1.00 0.00 H new ATOM 0 HD2 PHE A 10 23.894 -22.515 55.420 1.00 0.00 H new ATOM 0 HE1 PHE A 10 26.548 -18.786 53.507 1.00 0.00 H new ATOM 0 HE2 PHE A 10 24.701 -20.687 56.889 1.00 0.00 H new ATOM 0 HZ PHE A 10 26.029 -18.823 55.934 1.00 0.00 H new ATOM 160 N ASP A 11 25.651 -22.627 50.186 1.00 0.00 N ATOM 161 CA ASP A 11 26.790 -22.192 49.395 1.00 0.00 C ATOM 162 C ASP A 11 26.805 -22.935 48.063 1.00 0.00 C ATOM 163 O ASP A 11 27.741 -22.767 47.281 1.00 0.00 O ATOM 164 CB ASP A 11 28.079 -22.445 50.175 1.00 0.00 C ATOM 165 CG ASP A 11 28.738 -21.132 50.579 1.00 0.00 C ATOM 166 OD1 ASP A 11 28.645 -20.180 49.774 1.00 0.00 O ATOM 167 OD2 ASP A 11 29.364 -21.122 51.662 1.00 0.00 O ATOM 0 H ASP A 11 25.720 -23.585 50.528 1.00 0.00 H new ATOM 0 HA ASP A 11 26.712 -21.124 49.191 1.00 0.00 H new ATOM 0 HB2 ASP A 11 27.860 -23.035 51.065 1.00 0.00 H new ATOM 0 HB3 ASP A 11 28.768 -23.030 49.566 1.00 0.00 H new ATOM 172 N LEU A 12 25.641 -23.467 47.678 1.00 0.00 N ATOM 173 CA LEU A 12 25.490 -24.136 46.399 1.00 0.00 C ATOM 174 C LEU A 12 24.014 -24.464 46.177 1.00 0.00 C ATOM 175 O LEU A 12 23.427 -24.006 45.196 1.00 0.00 O ATOM 176 CB LEU A 12 26.331 -25.410 46.373 1.00 0.00 C ATOM 177 CG LEU A 12 26.672 -25.852 47.790 1.00 0.00 C ATOM 178 CD1 LEU A 12 26.611 -27.376 47.874 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.082 -25.382 48.143 1.00 0.00 C ATOM 0 H LEU A 12 24.791 -23.443 48.242 1.00 0.00 H new ATOM 0 HA LEU A 12 25.836 -23.482 45.599 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.786 -26.202 45.860 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.248 -25.237 45.809 1.00 0.00 H new ATOM 0 HG LEU A 12 25.957 -25.418 48.489 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.855 -27.695 48.887 1.00 0.00 H new ATOM 0 HD12 LEU A 12 25.607 -27.715 47.619 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.328 -27.808 47.176 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.328 -25.698 49.157 1.00 0.00 H new ATOM 0 HD22 LEU A 12 28.796 -25.818 47.444 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.130 -24.295 48.080 1.00 0.00 H new ATOM 191 N ASP A 13 23.366 -24.971 47.233 1.00 0.00 N ATOM 192 CA ASP A 13 21.916 -25.084 47.251 1.00 0.00 C ATOM 193 C ASP A 13 21.460 -25.942 46.078 1.00 0.00 C ATOM 194 O ASP A 13 20.727 -25.467 45.212 1.00 0.00 O ATOM 195 CB ASP A 13 21.310 -23.682 47.182 1.00 0.00 C ATOM 196 CG ASP A 13 19.820 -23.749 46.879 1.00 0.00 C ATOM 197 OD1 ASP A 13 19.242 -24.834 47.111 1.00 0.00 O ATOM 198 OD2 ASP A 13 19.273 -22.693 46.494 1.00 0.00 O ATOM 0 H ASP A 13 23.827 -25.306 48.079 1.00 0.00 H new ATOM 0 HA ASP A 13 21.581 -25.563 48.171 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.470 -23.165 48.128 1.00 0.00 H new ATOM 0 HB3 ASP A 13 21.816 -23.100 46.412 1.00 0.00 H new ATOM 203 N LEU A 14 22.058 -27.129 45.946 1.00 0.00 N ATOM 204 CA LEU A 14 21.735 -28.028 44.854 1.00 0.00 C ATOM 205 C LEU A 14 20.847 -29.157 45.364 1.00 0.00 C ATOM 206 O LEU A 14 20.696 -29.328 46.572 1.00 0.00 O ATOM 207 CB LEU A 14 23.027 -28.586 44.259 1.00 0.00 C ATOM 208 CG LEU A 14 24.029 -27.452 44.069 1.00 0.00 C ATOM 209 CD1 LEU A 14 25.426 -28.032 43.868 1.00 0.00 C ATOM 210 CD2 LEU A 14 23.640 -26.625 42.847 1.00 0.00 C ATOM 0 H LEU A 14 22.768 -27.483 46.587 1.00 0.00 H new ATOM 0 HA LEU A 14 21.195 -27.487 44.077 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.444 -29.348 44.917 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.822 -29.068 43.303 1.00 0.00 H new ATOM 0 HG LEU A 14 24.025 -26.815 44.954 1.00 0.00 H new ATOM 0 HD11 LEU A 14 26.141 -27.220 43.732 1.00 0.00 H new ATOM 0 HD12 LEU A 14 25.705 -28.619 44.743 1.00 0.00 H new ATOM 0 HD13 LEU A 14 25.431 -28.671 42.985 1.00 0.00 H new ATOM 0 HD21 LEU A 14 24.357 -25.815 42.713 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.641 -27.261 41.962 1.00 0.00 H new ATOM 0 HD23 LEU A 14 22.644 -26.207 42.992 1.00 0.00 H new ATOM 222 N TYR A 15 20.137 -29.817 44.445 1.00 0.00 N ATOM 223 CA TYR A 15 19.205 -30.866 44.808 1.00 0.00 C ATOM 224 C TYR A 15 18.820 -31.667 43.570 1.00 0.00 C ATOM 225 O TYR A 15 19.267 -32.831 43.488 1.00 0.00 O ATOM 226 CB TYR A 15 17.965 -30.239 45.452 1.00 0.00 C ATOM 227 CG TYR A 15 17.458 -31.018 46.646 1.00 0.00 C ATOM 228 CD1 TYR A 15 16.927 -32.301 46.467 1.00 0.00 C ATOM 229 CD2 TYR A 15 17.520 -30.457 47.927 1.00 0.00 C ATOM 230 CE1 TYR A 15 16.457 -33.023 47.571 1.00 0.00 C ATOM 231 CE2 TYR A 15 17.050 -31.180 49.031 1.00 0.00 C ATOM 232 CZ TYR A 15 16.519 -32.463 48.853 1.00 0.00 C ATOM 233 OH TYR A 15 16.062 -33.167 49.928 1.00 0.00 O ATOM 234 OXT TYR A 15 18.011 -31.133 42.782 1.00 0.00 O ATOM 0 H TYR A 15 20.197 -29.636 43.443 1.00 0.00 H new ATOM 0 HA TYR A 15 19.672 -31.543 45.523 1.00 0.00 H new ATOM 0 HB2 TYR A 15 18.200 -29.221 45.763 1.00 0.00 H new ATOM 0 HB3 TYR A 15 17.172 -30.170 44.707 1.00 0.00 H new ATOM 0 HD1 TYR A 15 16.880 -32.733 45.478 1.00 0.00 H new ATOM 0 HD2 TYR A 15 17.930 -29.467 48.064 1.00 0.00 H new ATOM 0 HE1 TYR A 15 16.046 -34.012 47.434 1.00 0.00 H new ATOM 0 HE2 TYR A 15 17.097 -30.748 50.020 1.00 0.00 H new ATOM 0 HH TYR A 15 16.179 -32.634 50.742 1.00 0.00 H new TER 244 TYR A 15