USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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+ 163:sc= 0.0478 (180deg=-0.0949) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0683 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 31.402 -23.245 52.456 1.00 0.00 N ATOM 2 CA SER A 1 30.583 -23.963 51.464 1.00 0.00 C ATOM 3 C SER A 1 29.612 -24.921 52.161 1.00 0.00 C ATOM 4 O SER A 1 28.859 -25.601 51.463 1.00 0.00 O ATOM 5 CB SER A 1 31.475 -24.733 50.489 1.00 0.00 C ATOM 6 OG SER A 1 32.618 -23.964 50.193 1.00 0.00 O ATOM 0 H1 SER A 1 32.231 -22.829 51.986 1.00 0.00 H new ATOM 0 H2 SER A 1 30.836 -22.489 52.892 1.00 0.00 H new ATOM 0 H3 SER A 1 31.718 -23.909 53.191 1.00 0.00 H new ATOM 0 HA SER A 1 30.005 -23.229 50.902 1.00 0.00 H new ATOM 0 HB2 SER A 1 31.769 -25.688 50.924 1.00 0.00 H new ATOM 0 HB3 SER A 1 30.926 -24.955 49.574 1.00 0.00 H new ATOM 0 HG SER A 1 33.191 -24.457 49.570 1.00 0.00 H new ATOM 14 N VAL A 2 29.393 -24.691 53.458 1.00 0.00 N ATOM 15 CA VAL A 2 28.267 -25.304 54.155 1.00 0.00 C ATOM 16 C VAL A 2 28.077 -26.728 53.664 1.00 0.00 C ATOM 17 O VAL A 2 29.006 -27.528 53.798 1.00 0.00 O ATOM 18 CB VAL A 2 27.041 -24.420 53.957 1.00 0.00 C ATOM 19 CG1 VAL A 2 25.811 -25.126 54.523 1.00 0.00 C ATOM 20 CG2 VAL A 2 27.248 -23.095 54.684 1.00 0.00 C ATOM 0 H VAL A 2 29.977 -24.090 54.040 1.00 0.00 H new ATOM 0 HA VAL A 2 28.449 -25.375 55.227 1.00 0.00 H new ATOM 0 HB VAL A 2 26.895 -24.231 52.894 1.00 0.00 H new ATOM 0 HG11 VAL A 2 24.933 -24.496 54.383 1.00 0.00 H new ATOM 0 HG12 VAL A 2 25.664 -26.073 54.004 1.00 0.00 H new ATOM 0 HG13 VAL A 2 25.957 -25.314 55.587 1.00 0.00 H new ATOM 0 HG21 VAL A 2 26.372 -22.462 54.543 1.00 0.00 H new ATOM 0 HG22 VAL A 2 27.393 -23.283 55.748 1.00 0.00 H new ATOM 0 HG23 VAL A 2 28.127 -22.592 54.281 1.00 0.00 H new ATOM 30 N GLN A 3 26.997 -26.995 52.925 1.00 0.00 N ATOM 31 CA GLN A 3 26.852 -28.262 52.223 1.00 0.00 C ATOM 32 C GLN A 3 25.704 -28.156 51.218 1.00 0.00 C ATOM 33 O GLN A 3 25.915 -28.422 50.031 1.00 0.00 O ATOM 34 CB GLN A 3 26.589 -29.376 53.231 1.00 0.00 C ATOM 35 CG GLN A 3 27.506 -30.562 52.929 1.00 0.00 C ATOM 36 CD GLN A 3 26.763 -31.631 52.138 1.00 0.00 C ATOM 37 OE1 GLN A 3 26.057 -31.316 51.183 1.00 0.00 O ATOM 38 NE2 GLN A 3 27.035 -32.900 52.452 1.00 0.00 N ATOM 0 H GLN A 3 26.216 -26.351 52.801 1.00 0.00 H new ATOM 0 HA GLN A 3 27.769 -28.495 51.682 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.766 -29.014 54.244 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.546 -29.687 53.182 1.00 0.00 H new ATOM 0 HG2 GLN A 3 28.374 -30.222 52.364 1.00 0.00 H new ATOM 0 HG3 GLN A 3 27.879 -30.986 53.861 1.00 0.00 H new ATOM 0 HE21 GLN A 3 27.627 -33.111 53.255 1.00 0.00 H new ATOM 0 HE22 GLN A 3 26.651 -33.658 51.888 1.00 0.00 H new ATOM 47 N ALA A 4 24.710 -27.332 51.584 1.00 0.00 N ATOM 48 CA ALA A 4 23.616 -27.024 50.679 1.00 0.00 C ATOM 49 C ALA A 4 23.069 -28.307 50.066 1.00 0.00 C ATOM 50 O ALA A 4 23.593 -29.383 50.346 1.00 0.00 O ATOM 51 CB ALA A 4 24.120 -26.071 49.597 1.00 0.00 C ATOM 0 H ALA A 4 24.650 -26.876 52.494 1.00 0.00 H new ATOM 0 HA ALA A 4 22.805 -26.542 51.225 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.305 -25.834 48.913 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.483 -25.154 50.060 1.00 0.00 H new ATOM 0 HB3 ALA A 4 24.932 -26.544 49.045 1.00 0.00 H new ATOM 57 N ARG A 5 21.975 -28.194 49.293 1.00 0.00 N ATOM 58 CA ARG A 5 21.212 -29.386 48.945 1.00 0.00 C ATOM 59 C ARG A 5 21.110 -30.248 50.212 1.00 0.00 C ATOM 60 O ARG A 5 21.690 -31.335 50.242 1.00 0.00 O ATOM 61 CB ARG A 5 21.845 -30.163 47.804 1.00 0.00 C ATOM 62 CG ARG A 5 23.294 -29.772 47.553 1.00 0.00 C ATOM 63 CD ARG A 5 24.229 -30.705 48.324 1.00 0.00 C ATOM 64 NE ARG A 5 24.818 -31.709 47.436 1.00 0.00 N ATOM 65 CZ ARG A 5 25.681 -31.396 46.457 1.00 0.00 C ATOM 66 NH1 ARG A 5 26.039 -30.120 46.261 1.00 0.00 N ATOM 67 NH2 ARG A 5 26.165 -32.357 45.656 1.00 0.00 N ATOM 0 H ARG A 5 21.615 -27.318 48.913 1.00 0.00 H new ATOM 0 HA ARG A 5 20.222 -29.097 48.591 1.00 0.00 H new ATOM 0 HB2 ARG A 5 21.795 -31.229 48.025 1.00 0.00 H new ATOM 0 HB3 ARG A 5 21.267 -29.999 46.895 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.514 -29.824 46.487 1.00 0.00 H new ATOM 0 HG3 ARG A 5 23.460 -28.740 47.863 1.00 0.00 H new ATOM 0 HD2 ARG A 5 25.020 -30.123 48.797 1.00 0.00 H new ATOM 0 HD3 ARG A 5 23.677 -31.200 49.123 1.00 0.00 H new ATOM 0 HE ARG A 5 24.562 -32.688 47.567 1.00 0.00 H new ATOM 0 HH11 ARG A 5 25.656 -29.386 46.856 1.00 0.00 H new ATOM 0 HH12 ARG A 5 26.695 -29.883 45.517 1.00 0.00 H new ATOM 0 HH21 ARG A 5 25.877 -33.326 45.791 1.00 0.00 H new ATOM 0 HH22 ARG A 5 26.821 -32.119 44.912 1.00 0.00 H new ATOM 81 N TRP A 6 20.738 -29.595 51.321 1.00 0.00 N ATOM 82 CA TRP A 6 20.912 -30.186 52.639 1.00 0.00 C ATOM 83 C TRP A 6 20.034 -29.465 53.654 1.00 0.00 C ATOM 84 O TRP A 6 18.854 -29.248 53.369 1.00 0.00 O ATOM 85 CB TRP A 6 22.392 -30.098 53.025 1.00 0.00 C ATOM 86 CG TRP A 6 22.834 -28.746 53.504 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.328 -27.552 53.159 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.765 -28.473 54.604 1.00 0.00 C ATOM 89 NE1 TRP A 6 22.637 -26.624 54.144 1.00 0.00 N ATOM 90 CE2 TRP A 6 23.558 -27.141 55.040 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.709 -29.238 55.304 1.00 0.00 C ATOM 92 CZ2 TRP A 6 24.252 -26.604 56.132 1.00 0.00 C ATOM 93 CZ3 TRP A 6 25.408 -28.716 56.394 1.00 0.00 C ATOM 94 CH2 TRP A 6 25.200 -27.390 56.801 1.00 0.00 C ATOM 0 H TRP A 6 20.319 -28.665 51.325 1.00 0.00 H new ATOM 0 HA TRP A 6 20.610 -31.233 52.625 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.594 -30.830 53.807 1.00 0.00 H new ATOM 0 HB3 TRP A 6 22.996 -30.379 52.162 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.769 -27.346 52.258 1.00 0.00 H new ATOM 0 HE1 TRP A 6 22.239 -25.687 54.200 1.00 0.00 H new ATOM 0 HE3 TRP A 6 24.900 -30.254 54.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 24.058 -25.592 56.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.113 -29.337 56.927 1.00 0.00 H new ATOM 0 HH2 TRP A 6 25.766 -26.978 57.623 1.00 0.00 H new ATOM 105 N GLU A 7 20.496 -29.396 54.907 1.00 0.00 N ATOM 106 CA GLU A 7 19.657 -28.955 56.010 1.00 0.00 C ATOM 107 C GLU A 7 18.725 -27.842 55.543 1.00 0.00 C ATOM 108 O GLU A 7 17.576 -28.114 55.192 1.00 0.00 O ATOM 109 CB GLU A 7 20.545 -28.471 57.155 1.00 0.00 C ATOM 110 CG GLU A 7 19.673 -27.866 58.252 1.00 0.00 C ATOM 111 CD GLU A 7 18.558 -28.828 58.649 1.00 0.00 C ATOM 112 OE1 GLU A 7 18.880 -30.023 58.822 1.00 0.00 O ATOM 113 OE2 GLU A 7 17.434 -28.328 58.871 1.00 0.00 O ATOM 0 H GLU A 7 21.449 -29.642 55.176 1.00 0.00 H new ATOM 0 HA GLU A 7 19.046 -29.786 56.362 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.127 -29.301 57.554 1.00 0.00 H new ATOM 0 HB3 GLU A 7 21.256 -27.730 56.790 1.00 0.00 H new ATOM 0 HG2 GLU A 7 20.286 -27.633 59.123 1.00 0.00 H new ATOM 0 HG3 GLU A 7 19.243 -26.927 57.904 1.00 0.00 H new ATOM 120 N ALA A 8 19.273 -26.633 55.374 1.00 0.00 N ATOM 121 CA ALA A 8 18.563 -25.580 54.659 1.00 0.00 C ATOM 122 C ALA A 8 19.204 -25.419 53.278 1.00 0.00 C ATOM 123 O ALA A 8 19.101 -26.361 52.485 1.00 0.00 O ATOM 124 CB ALA A 8 18.632 -24.284 55.458 1.00 0.00 C ATOM 0 H ALA A 8 20.195 -26.367 55.720 1.00 0.00 H new ATOM 0 HA ALA A 8 17.511 -25.838 54.534 1.00 0.00 H new ATOM 0 HB1 ALA A 8 18.101 -23.497 54.922 1.00 0.00 H new ATOM 0 HB2 ALA A 8 18.171 -24.433 56.434 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.674 -23.993 55.590 1.00 0.00 H new ATOM 130 N ALA A 9 20.160 -24.485 53.177 1.00 0.00 N ATOM 131 CA ALA A 9 21.112 -24.502 52.074 1.00 0.00 C ATOM 132 C ALA A 9 21.831 -23.161 51.987 1.00 0.00 C ATOM 133 O ALA A 9 21.253 -22.128 52.318 1.00 0.00 O ATOM 134 CB ALA A 9 20.393 -24.815 50.765 1.00 0.00 C ATOM 0 H ALA A 9 20.289 -23.720 53.840 1.00 0.00 H new ATOM 0 HA ALA A 9 21.853 -25.281 52.253 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.114 -24.825 49.947 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.913 -25.791 50.838 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.638 -24.053 50.573 1.00 0.00 H new ATOM 140 N PHE A 10 22.983 -23.156 51.302 1.00 0.00 N ATOM 141 CA PHE A 10 23.792 -21.952 51.213 1.00 0.00 C ATOM 142 C PHE A 10 24.169 -21.675 49.762 1.00 0.00 C ATOM 143 O PHE A 10 23.647 -20.729 49.169 1.00 0.00 O ATOM 144 CB PHE A 10 25.049 -22.136 52.072 1.00 0.00 C ATOM 145 CG PHE A 10 24.755 -22.066 53.555 1.00 0.00 C ATOM 146 CD1 PHE A 10 23.882 -22.994 54.135 1.00 0.00 C ATOM 147 CD2 PHE A 10 25.347 -21.072 54.343 1.00 0.00 C ATOM 148 CE1 PHE A 10 23.605 -22.931 55.505 1.00 0.00 C ATOM 149 CE2 PHE A 10 25.069 -21.009 55.713 1.00 0.00 C ATOM 150 CZ PHE A 10 24.199 -21.939 56.295 1.00 0.00 C ATOM 0 H PHE A 10 23.364 -23.965 50.811 1.00 0.00 H new ATOM 0 HA PHE A 10 23.224 -21.098 51.581 1.00 0.00 H new ATOM 0 HB2 PHE A 10 25.505 -23.099 51.841 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.777 -21.368 51.813 1.00 0.00 H new ATOM 0 HD1 PHE A 10 23.423 -23.758 53.525 1.00 0.00 H new ATOM 0 HD2 PHE A 10 26.018 -20.354 53.894 1.00 0.00 H new ATOM 0 HE1 PHE A 10 22.933 -23.648 55.953 1.00 0.00 H new ATOM 0 HE2 PHE A 10 25.526 -20.243 56.322 1.00 0.00 H new ATOM 0 HZ PHE A 10 23.986 -21.891 57.353 1.00 0.00 H new ATOM 160 N ASP A 11 25.250 -22.313 49.297 1.00 0.00 N ATOM 161 CA ASP A 11 25.866 -21.931 48.037 1.00 0.00 C ATOM 162 C ASP A 11 26.209 -23.171 47.221 1.00 0.00 C ATOM 163 O ASP A 11 26.973 -23.075 46.260 1.00 0.00 O ATOM 164 CB ASP A 11 27.124 -21.109 48.323 1.00 0.00 C ATOM 165 CG ASP A 11 27.230 -19.934 47.360 1.00 0.00 C ATOM 166 OD1 ASP A 11 27.772 -20.156 46.255 1.00 0.00 O ATOM 167 OD2 ASP A 11 26.665 -18.871 47.699 1.00 0.00 O ATOM 0 H ASP A 11 25.707 -23.089 49.776 1.00 0.00 H new ATOM 0 HA ASP A 11 25.168 -21.327 47.457 1.00 0.00 H new ATOM 0 HB2 ASP A 11 27.100 -20.743 49.350 1.00 0.00 H new ATOM 0 HB3 ASP A 11 28.007 -21.742 48.231 1.00 0.00 H new ATOM 172 N LEU A 12 25.438 -24.244 47.420 1.00 0.00 N ATOM 173 CA LEU A 12 25.621 -25.463 46.656 1.00 0.00 C ATOM 174 C LEU A 12 24.354 -26.314 46.727 1.00 0.00 C ATOM 175 O LEU A 12 24.384 -27.473 46.310 1.00 0.00 O ATOM 176 CB LEU A 12 26.821 -26.233 47.204 1.00 0.00 C ATOM 177 CG LEU A 12 27.193 -25.686 48.578 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.837 -26.795 49.406 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.176 -24.530 48.423 1.00 0.00 C ATOM 0 H LEU A 12 24.684 -24.285 48.105 1.00 0.00 H new ATOM 0 HA LEU A 12 25.811 -25.216 45.612 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.583 -27.294 47.276 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.667 -26.141 46.523 1.00 0.00 H new ATOM 0 HG LEU A 12 26.294 -25.328 49.081 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.104 -26.407 50.389 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.133 -27.619 49.520 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.734 -27.152 48.901 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.439 -24.142 49.407 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.076 -24.883 47.919 1.00 0.00 H new ATOM 0 HD23 LEU A 12 27.716 -23.738 47.832 1.00 0.00 H new ATOM 191 N ASP A 13 23.206 -25.634 46.844 1.00 0.00 N ATOM 192 CA ASP A 13 21.926 -26.319 46.897 1.00 0.00 C ATOM 193 C ASP A 13 21.374 -26.473 45.483 1.00 0.00 C ATOM 194 O ASP A 13 20.168 -26.347 45.276 1.00 0.00 O ATOM 195 CB ASP A 13 20.960 -25.518 47.769 1.00 0.00 C ATOM 196 CG ASP A 13 19.711 -26.331 48.086 1.00 0.00 C ATOM 197 OD1 ASP A 13 19.551 -27.394 47.448 1.00 0.00 O ATOM 198 OD2 ASP A 13 18.870 -25.799 48.843 1.00 0.00 O ATOM 0 H ASP A 13 23.146 -24.617 46.903 1.00 0.00 H new ATOM 0 HA ASP A 13 22.051 -27.311 47.332 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.455 -25.229 48.696 1.00 0.00 H new ATOM 0 HB3 ASP A 13 20.679 -24.598 47.257 1.00 0.00 H new