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+ 144:sc= 0.411 (180deg=0.013) USER MOD Single : A 1 SER OG : rot 180:sc= 0.178 USER MOD Single : A 3 GLN : amide:sc= -0.0638 K(o=-0.064,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 32.022 -24.231 51.635 1.00 0.00 N ATOM 2 CA SER A 1 31.184 -25.427 51.437 1.00 0.00 C ATOM 3 C SER A 1 30.198 -25.587 52.595 1.00 0.00 C ATOM 4 O SER A 1 30.492 -26.315 53.543 1.00 0.00 O ATOM 5 CB SER A 1 32.055 -26.677 51.308 1.00 0.00 C ATOM 6 OG SER A 1 33.349 -26.304 50.895 1.00 0.00 O ATOM 0 H1 SER A 1 32.983 -24.419 51.286 1.00 0.00 H new ATOM 0 H2 SER A 1 31.614 -23.431 51.111 1.00 0.00 H new ATOM 0 H3 SER A 1 32.061 -23.998 52.648 1.00 0.00 H new ATOM 0 HA SER A 1 30.619 -25.300 50.513 1.00 0.00 H new ATOM 0 HB2 SER A 1 32.103 -27.201 52.263 1.00 0.00 H new ATOM 0 HB3 SER A 1 31.616 -27.367 50.587 1.00 0.00 H new ATOM 0 HG SER A 1 33.910 -27.104 50.813 1.00 0.00 H new ATOM 14 N VAL A 2 28.957 -25.147 52.371 1.00 0.00 N ATOM 15 CA VAL A 2 27.861 -25.484 53.272 1.00 0.00 C ATOM 16 C VAL A 2 27.559 -26.974 53.140 1.00 0.00 C ATOM 17 O VAL A 2 28.463 -27.770 53.419 1.00 0.00 O ATOM 18 CB VAL A 2 26.664 -24.604 52.937 1.00 0.00 C ATOM 19 CG1 VAL A 2 25.416 -25.127 53.641 1.00 0.00 C ATOM 20 CG2 VAL A 2 26.941 -23.174 53.394 1.00 0.00 C ATOM 0 H VAL A 2 28.691 -24.562 51.579 1.00 0.00 H new ATOM 0 HA VAL A 2 28.123 -25.295 54.313 1.00 0.00 H new ATOM 0 HB VAL A 2 26.500 -24.622 51.860 1.00 0.00 H new ATOM 0 HG11 VAL A 2 24.566 -24.491 53.395 1.00 0.00 H new ATOM 0 HG12 VAL A 2 25.213 -26.146 53.313 1.00 0.00 H new ATOM 0 HG13 VAL A 2 25.576 -25.118 54.719 1.00 0.00 H new ATOM 0 HG21 VAL A 2 26.085 -22.543 53.155 1.00 0.00 H new ATOM 0 HG22 VAL A 2 27.111 -23.162 54.471 1.00 0.00 H new ATOM 0 HG23 VAL A 2 27.826 -22.794 52.883 1.00 0.00 H new ATOM 30 N GLN A 3 26.526 -27.316 52.363 1.00 0.00 N ATOM 31 CA GLN A 3 26.321 -28.689 51.930 1.00 0.00 C ATOM 32 C GLN A 3 25.208 -28.723 50.878 1.00 0.00 C ATOM 33 O GLN A 3 25.469 -29.168 49.756 1.00 0.00 O ATOM 34 CB GLN A 3 25.958 -29.553 53.134 1.00 0.00 C ATOM 35 CG GLN A 3 25.952 -31.024 52.724 1.00 0.00 C ATOM 36 CD GLN A 3 27.343 -31.630 52.862 1.00 0.00 C ATOM 37 OE1 GLN A 3 28.258 -31.253 52.134 1.00 0.00 O ATOM 38 NE2 GLN A 3 27.513 -32.519 53.842 1.00 0.00 N ATOM 0 H GLN A 3 25.824 -26.658 52.025 1.00 0.00 H new ATOM 0 HA GLN A 3 27.235 -29.084 51.486 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.675 -29.392 53.939 1.00 0.00 H new ATOM 0 HB3 GLN A 3 24.978 -29.268 53.517 1.00 0.00 H new ATOM 0 HG2 GLN A 3 25.247 -31.576 53.345 1.00 0.00 H new ATOM 0 HG3 GLN A 3 25.610 -31.117 51.693 1.00 0.00 H new ATOM 0 HE21 GLN A 3 26.720 -32.800 54.419 1.00 0.00 H new ATOM 0 HE22 GLN A 3 28.436 -32.918 54.014 1.00 0.00 H new ATOM 47 N ALA A 4 24.204 -27.857 51.076 1.00 0.00 N ATOM 48 CA ALA A 4 23.201 -27.567 50.071 1.00 0.00 C ATOM 49 C ALA A 4 22.115 -28.644 50.051 1.00 0.00 C ATOM 50 O ALA A 4 20.940 -28.301 49.878 1.00 0.00 O ATOM 51 CB ALA A 4 23.822 -27.424 48.682 1.00 0.00 C ATOM 0 H ALA A 4 24.074 -27.341 51.946 1.00 0.00 H new ATOM 0 HA ALA A 4 22.744 -26.614 50.340 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.040 -27.207 47.954 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.547 -26.610 48.690 1.00 0.00 H new ATOM 0 HB3 ALA A 4 24.323 -28.353 48.410 1.00 0.00 H new ATOM 57 N ARG A 5 22.537 -29.881 49.722 1.00 0.00 N ATOM 58 CA ARG A 5 21.592 -30.994 49.785 1.00 0.00 C ATOM 59 C ARG A 5 21.469 -31.391 51.265 1.00 0.00 C ATOM 60 O ARG A 5 22.259 -32.258 51.670 1.00 0.00 O ATOM 61 CB ARG A 5 22.098 -32.161 48.952 1.00 0.00 C ATOM 62 CG ARG A 5 23.491 -31.858 48.408 1.00 0.00 C ATOM 63 CD ARG A 5 24.527 -32.037 49.515 1.00 0.00 C ATOM 64 NE ARG A 5 25.075 -33.398 49.498 1.00 0.00 N ATOM 65 CZ ARG A 5 26.033 -33.784 48.643 1.00 0.00 C ATOM 66 NH1 ARG A 5 26.559 -32.902 47.781 1.00 0.00 N ATOM 67 NH2 ARG A 5 26.488 -35.044 48.669 1.00 0.00 N ATOM 0 H ARG A 5 23.483 -30.121 49.424 1.00 0.00 H new ATOM 0 HA ARG A 5 20.620 -30.708 49.383 1.00 0.00 H new ATOM 0 HB2 ARG A 5 22.126 -33.065 49.560 1.00 0.00 H new ATOM 0 HB3 ARG A 5 21.412 -32.353 48.127 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.718 -32.522 47.574 1.00 0.00 H new ATOM 0 HG3 ARG A 5 23.528 -30.839 48.024 1.00 0.00 H new ATOM 0 HD2 ARG A 5 25.332 -31.314 49.386 1.00 0.00 H new ATOM 0 HD3 ARG A 5 24.070 -31.836 50.484 1.00 0.00 H new ATOM 0 HE ARG A 5 24.712 -34.079 50.165 1.00 0.00 H new ATOM 0 HH11 ARG A 5 26.230 -31.936 47.775 1.00 0.00 H new ATOM 0 HH12 ARG A 5 27.288 -33.197 47.131 1.00 0.00 H new ATOM 0 HH21 ARG A 5 26.106 -35.711 49.340 1.00 0.00 H new ATOM 0 HH22 ARG A 5 27.217 -35.337 48.018 1.00 0.00 H new ATOM 81 N TRP A 6 20.947 -30.448 52.070 1.00 0.00 N ATOM 82 CA TRP A 6 21.257 -30.451 53.502 1.00 0.00 C ATOM 83 C TRP A 6 20.293 -29.557 54.255 1.00 0.00 C ATOM 84 O TRP A 6 19.134 -29.419 53.865 1.00 0.00 O ATOM 85 CB TRP A 6 22.700 -29.943 53.635 1.00 0.00 C ATOM 86 CG TRP A 6 22.822 -28.462 53.834 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.042 -27.512 53.288 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.699 -27.762 54.774 1.00 0.00 C ATOM 89 NE1 TRP A 6 22.170 -26.344 54.025 1.00 0.00 N ATOM 90 CE2 TRP A 6 23.211 -26.440 54.934 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.812 -28.130 55.542 1.00 0.00 C ATOM 92 CZ2 TRP A 6 23.804 -25.534 55.823 1.00 0.00 C ATOM 93 CZ3 TRP A 6 25.411 -27.239 56.436 1.00 0.00 C ATOM 94 CH2 TRP A 6 24.924 -25.931 56.567 1.00 0.00 C ATOM 0 H TRP A 6 20.328 -29.698 51.762 1.00 0.00 H new ATOM 0 HA TRP A 6 21.158 -31.449 53.928 1.00 0.00 H new ATOM 0 HB2 TRP A 6 23.174 -30.450 54.475 1.00 0.00 H new ATOM 0 HB3 TRP A 6 23.254 -30.223 52.739 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.417 -27.638 52.416 1.00 0.00 H new ATOM 0 HE1 TRP A 6 21.576 -25.523 53.913 1.00 0.00 H new ATOM 0 HE3 TRP A 6 25.216 -29.126 55.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 23.402 -24.538 55.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.254 -27.560 57.030 1.00 0.00 H new ATOM 0 HH2 TRP A 6 25.408 -25.235 57.236 1.00 0.00 H new ATOM 105 N GLU A 7 20.767 -28.944 55.346 1.00 0.00 N ATOM 106 CA GLU A 7 19.909 -28.149 56.205 1.00 0.00 C ATOM 107 C GLU A 7 19.010 -27.258 55.355 1.00 0.00 C ATOM 108 O GLU A 7 17.873 -27.626 55.062 1.00 0.00 O ATOM 109 CB GLU A 7 20.772 -27.309 57.144 1.00 0.00 C ATOM 110 CG GLU A 7 20.794 -27.958 58.527 1.00 0.00 C ATOM 111 CD GLU A 7 19.381 -28.120 59.072 1.00 0.00 C ATOM 112 OE1 GLU A 7 18.817 -27.088 59.497 1.00 0.00 O ATOM 113 OE2 GLU A 7 18.858 -29.250 58.960 1.00 0.00 O ATOM 0 H GLU A 7 21.741 -28.989 55.647 1.00 0.00 H new ATOM 0 HA GLU A 7 19.276 -28.805 56.802 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.786 -27.229 56.751 1.00 0.00 H new ATOM 0 HB3 GLU A 7 20.376 -26.296 57.212 1.00 0.00 H new ATOM 0 HG2 GLU A 7 21.280 -28.932 58.469 1.00 0.00 H new ATOM 0 HG3 GLU A 7 21.384 -27.348 59.211 1.00 0.00 H new ATOM 120 N ALA A 8 19.427 -26.001 55.172 1.00 0.00 N ATOM 121 CA ALA A 8 18.689 -25.073 54.329 1.00 0.00 C ATOM 122 C ALA A 8 19.639 -24.506 53.271 1.00 0.00 C ATOM 123 O ALA A 8 20.537 -23.745 53.641 1.00 0.00 O ATOM 124 CB ALA A 8 18.112 -23.954 55.189 1.00 0.00 C ATOM 0 H ALA A 8 20.268 -25.610 55.597 1.00 0.00 H new ATOM 0 HA ALA A 8 17.865 -25.586 53.832 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.559 -23.258 54.558 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.441 -24.378 55.936 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.923 -23.424 55.689 1.00 0.00 H new ATOM 130 N ALA A 9 19.668 -25.153 52.099 1.00 0.00 N ATOM 131 CA ALA A 9 20.761 -24.965 51.155 1.00 0.00 C ATOM 132 C ALA A 9 21.233 -23.518 51.155 1.00 0.00 C ATOM 133 O ALA A 9 20.452 -22.607 51.420 1.00 0.00 O ATOM 134 CB ALA A 9 20.304 -25.384 49.759 1.00 0.00 C ATOM 0 H ALA A 9 18.949 -25.806 51.789 1.00 0.00 H new ATOM 0 HA ALA A 9 21.603 -25.588 51.457 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.121 -25.244 49.051 1.00 0.00 H new ATOM 0 HB2 ALA A 9 20.011 -26.434 49.772 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.453 -24.774 49.456 1.00 0.00 H new ATOM 140 N PHE A 10 22.536 -23.317 50.902 1.00 0.00 N ATOM 141 CA PHE A 10 23.149 -22.019 51.140 1.00 0.00 C ATOM 142 C PHE A 10 23.916 -21.556 49.905 1.00 0.00 C ATOM 143 O PHE A 10 23.554 -20.526 49.327 1.00 0.00 O ATOM 144 CB PHE A 10 24.113 -22.157 52.326 1.00 0.00 C ATOM 145 CG PHE A 10 23.481 -21.801 53.652 1.00 0.00 C ATOM 146 CD1 PHE A 10 23.492 -20.476 54.101 1.00 0.00 C ATOM 147 CD2 PHE A 10 22.882 -22.799 54.428 1.00 0.00 C ATOM 148 CE1 PHE A 10 22.903 -20.148 55.328 1.00 0.00 C ATOM 149 CE2 PHE A 10 22.293 -22.473 55.655 1.00 0.00 C ATOM 150 CZ PHE A 10 22.304 -21.147 56.106 1.00 0.00 C ATOM 0 H PHE A 10 23.169 -24.029 50.539 1.00 0.00 H new ATOM 0 HA PHE A 10 22.377 -21.281 51.358 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.480 -23.182 52.370 1.00 0.00 H new ATOM 0 HB3 PHE A 10 24.978 -21.515 52.159 1.00 0.00 H new ATOM 0 HD1 PHE A 10 23.955 -19.706 53.501 1.00 0.00 H new ATOM 0 HD2 PHE A 10 22.874 -23.821 54.080 1.00 0.00 H new ATOM 0 HE1 PHE A 10 22.910 -19.125 55.675 1.00 0.00 H new ATOM 0 HE2 PHE A 10 21.830 -23.244 56.254 1.00 0.00 H new ATOM 0 HZ PHE A 10 21.851 -20.895 57.053 1.00 0.00 H new ATOM 160 N ASP A 11 25.164 -22.031 49.787 1.00 0.00 N ATOM 161 CA ASP A 11 26.106 -21.474 48.832 1.00 0.00 C ATOM 162 C ASP A 11 26.269 -22.424 47.651 1.00 0.00 C ATOM 163 O ASP A 11 26.242 -21.984 46.503 1.00 0.00 O ATOM 164 CB ASP A 11 27.449 -21.238 49.526 1.00 0.00 C ATOM 165 CG ASP A 11 28.367 -20.395 48.650 1.00 0.00 C ATOM 166 OD1 ASP A 11 27.817 -19.622 47.835 1.00 0.00 O ATOM 167 OD2 ASP A 11 29.590 -20.445 48.901 1.00 0.00 O ATOM 0 H ASP A 11 25.535 -22.800 50.345 1.00 0.00 H new ATOM 0 HA ASP A 11 25.731 -20.522 48.456 1.00 0.00 H new ATOM 0 HB2 ASP A 11 27.288 -20.737 50.480 1.00 0.00 H new ATOM 0 HB3 ASP A 11 27.924 -22.194 49.745 1.00 0.00 H new ATOM 172 N LEU A 12 26.333 -23.731 47.941 1.00 0.00 N ATOM 173 CA LEU A 12 26.222 -24.726 46.884 1.00 0.00 C ATOM 174 C LEU A 12 24.767 -24.775 46.415 1.00 0.00 C ATOM 175 O LEU A 12 24.473 -24.391 45.283 1.00 0.00 O ATOM 176 CB LEU A 12 26.680 -26.091 47.374 1.00 0.00 C ATOM 177 CG LEU A 12 27.062 -26.052 48.850 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.617 -27.418 49.256 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.129 -24.987 49.082 1.00 0.00 C ATOM 0 H LEU A 12 26.458 -24.111 48.879 1.00 0.00 H new ATOM 0 HA LEU A 12 26.867 -24.449 46.050 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.884 -26.820 47.222 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.534 -26.423 46.784 1.00 0.00 H new ATOM 0 HG LEU A 12 26.182 -25.813 49.447 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.893 -27.400 50.310 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.857 -28.182 49.093 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.497 -27.647 48.655 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.397 -24.965 50.138 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.012 -25.222 48.488 1.00 0.00 H new ATOM 0 HD23 LEU A 12 27.741 -24.013 48.785 1.00 0.00 H new ATOM 191 N ASP A 13 23.853 -24.978 47.369 1.00 0.00 N ATOM 192 CA ASP A 13 22.432 -24.842 47.105 1.00 0.00 C ATOM 193 C ASP A 13 21.977 -25.929 46.136 1.00 0.00 C ATOM 194 O ASP A 13 20.787 -26.018 45.837 1.00 0.00 O ATOM 195 CB ASP A 13 22.156 -23.450 46.535 1.00 0.00 C ATOM 196 CG ASP A 13 21.775 -23.525 45.061 1.00 0.00 C ATOM 197 OD1 ASP A 13 20.573 -23.762 44.806 1.00 0.00 O ATOM 198 OD2 ASP A 13 22.619 -23.098 44.242 1.00 0.00 O ATOM 0 H ASP A 13 24.080 -25.237 48.329 1.00 0.00 H new ATOM 0 HA ASP A 13 21.871 -24.959 48.032 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.352 -22.976 47.098 1.00 0.00 H new ATOM 0 HB3 ASP A 13 23.040 -22.823 46.654 1.00 0.00 H new