USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 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+ -137:sc= 0.175 (180deg=0) USER MOD Single : A 1 SER OG : rot 52:sc= 0.164 USER MOD Single : A 3 GLN : amide:sc= -0.429 K(o=-0.43,f=-6.1!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 31.101 -23.135 50.176 1.00 0.00 N ATOM 2 CA SER A 1 30.410 -24.438 50.222 1.00 0.00 C ATOM 3 C SER A 1 30.146 -24.849 51.669 1.00 0.00 C ATOM 4 O SER A 1 30.992 -25.493 52.287 1.00 0.00 O ATOM 5 CB SER A 1 31.242 -25.508 49.511 1.00 0.00 C ATOM 6 OG SER A 1 32.605 -25.323 49.823 1.00 0.00 O ATOM 0 H1 SER A 1 30.680 -22.545 49.430 1.00 0.00 H new ATOM 0 H2 SER A 1 31.001 -22.656 51.094 1.00 0.00 H new ATOM 0 H3 SER A 1 32.110 -23.284 49.972 1.00 0.00 H new ATOM 0 HA SER A 1 29.454 -24.341 49.707 1.00 0.00 H new ATOM 0 HB2 SER A 1 30.918 -26.502 49.820 1.00 0.00 H new ATOM 0 HB3 SER A 1 31.092 -25.445 48.433 1.00 0.00 H new ATOM 0 HG SER A 1 32.714 -25.274 50.796 1.00 0.00 H new ATOM 14 N VAL A 2 28.899 -24.676 52.111 1.00 0.00 N ATOM 15 CA VAL A 2 28.470 -25.184 53.404 1.00 0.00 C ATOM 16 C VAL A 2 28.312 -26.699 53.327 1.00 0.00 C ATOM 17 O VAL A 2 29.319 -27.399 53.198 1.00 0.00 O ATOM 18 CB VAL A 2 27.164 -24.502 53.803 1.00 0.00 C ATOM 19 CG1 VAL A 2 26.598 -25.193 55.040 1.00 0.00 C ATOM 20 CG2 VAL A 2 27.426 -23.031 54.109 1.00 0.00 C ATOM 0 H VAL A 2 28.172 -24.187 51.588 1.00 0.00 H new ATOM 0 HA VAL A 2 29.217 -24.962 54.167 1.00 0.00 H new ATOM 0 HB VAL A 2 26.448 -24.573 52.985 1.00 0.00 H new ATOM 0 HG11 VAL A 2 25.665 -24.711 55.331 1.00 0.00 H new ATOM 0 HG12 VAL A 2 26.410 -26.243 54.816 1.00 0.00 H new ATOM 0 HG13 VAL A 2 27.315 -25.119 55.858 1.00 0.00 H new ATOM 0 HG21 VAL A 2 26.492 -22.547 54.394 1.00 0.00 H new ATOM 0 HG22 VAL A 2 28.140 -22.951 54.928 1.00 0.00 H new ATOM 0 HG23 VAL A 2 27.833 -22.542 53.224 1.00 0.00 H new ATOM 30 N GLN A 3 27.074 -27.165 53.138 1.00 0.00 N ATOM 31 CA GLN A 3 26.843 -28.550 52.741 1.00 0.00 C ATOM 32 C GLN A 3 25.829 -28.556 51.596 1.00 0.00 C ATOM 33 O GLN A 3 26.170 -28.982 50.491 1.00 0.00 O ATOM 34 CB GLN A 3 26.323 -29.342 53.935 1.00 0.00 C ATOM 35 CG GLN A 3 27.118 -30.641 54.069 1.00 0.00 C ATOM 36 CD GLN A 3 26.549 -31.720 53.156 1.00 0.00 C ATOM 37 OE1 GLN A 3 25.726 -31.429 52.291 1.00 0.00 O ATOM 38 NE2 GLN A 3 27.079 -32.939 53.273 1.00 0.00 N ATOM 0 H GLN A 3 26.227 -26.608 53.253 1.00 0.00 H new ATOM 0 HA GLN A 3 27.769 -29.016 52.405 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.416 -28.750 54.846 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.264 -29.563 53.805 1.00 0.00 H new ATOM 0 HG2 GLN A 3 28.163 -30.460 53.819 1.00 0.00 H new ATOM 0 HG3 GLN A 3 27.093 -30.983 55.104 1.00 0.00 H new ATOM 0 HE21 GLN A 3 27.759 -33.131 54.009 1.00 0.00 H new ATOM 0 HE22 GLN A 3 26.804 -33.679 52.627 1.00 0.00 H new ATOM 47 N ALA A 4 24.822 -27.674 51.729 1.00 0.00 N ATOM 48 CA ALA A 4 23.801 -27.556 50.701 1.00 0.00 C ATOM 49 C ALA A 4 23.231 -28.931 50.378 1.00 0.00 C ATOM 50 O ALA A 4 23.765 -29.934 50.849 1.00 0.00 O ATOM 51 CB ALA A 4 24.407 -26.908 49.458 1.00 0.00 C ATOM 0 H ALA A 4 24.703 -27.049 52.526 1.00 0.00 H new ATOM 0 HA ALA A 4 22.986 -26.927 51.059 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.643 -26.818 48.685 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.785 -25.917 49.712 1.00 0.00 H new ATOM 0 HB3 ALA A 4 25.226 -27.525 49.089 1.00 0.00 H new ATOM 57 N ARG A 5 22.343 -28.988 49.366 1.00 0.00 N ATOM 58 CA ARG A 5 21.614 -30.232 49.140 1.00 0.00 C ATOM 59 C ARG A 5 21.305 -30.834 50.518 1.00 0.00 C ATOM 60 O ARG A 5 21.757 -31.943 50.804 1.00 0.00 O ATOM 61 CB ARG A 5 22.400 -31.204 48.276 1.00 0.00 C ATOM 62 CG ARG A 5 23.897 -30.929 48.292 1.00 0.00 C ATOM 63 CD ARG A 5 24.573 -31.784 49.363 1.00 0.00 C ATOM 64 NE ARG A 5 25.244 -32.941 48.765 1.00 0.00 N ATOM 65 CZ ARG A 5 26.426 -32.852 48.139 1.00 0.00 C ATOM 66 NH1 ARG A 5 27.045 -31.667 48.037 1.00 0.00 N ATOM 67 NH2 ARG A 5 26.989 -33.947 47.610 1.00 0.00 N ATOM 0 H ARG A 5 22.126 -28.224 48.726 1.00 0.00 H new ATOM 0 HA ARG A 5 20.693 -30.029 48.593 1.00 0.00 H new ATOM 0 HB2 ARG A 5 22.218 -32.221 48.624 1.00 0.00 H new ATOM 0 HB3 ARG A 5 22.036 -31.148 47.250 1.00 0.00 H new ATOM 0 HG2 ARG A 5 24.326 -31.149 47.315 1.00 0.00 H new ATOM 0 HG3 ARG A 5 24.079 -29.873 48.490 1.00 0.00 H new ATOM 0 HD2 ARG A 5 25.298 -31.181 49.910 1.00 0.00 H new ATOM 0 HD3 ARG A 5 23.830 -32.123 50.085 1.00 0.00 H new ATOM 0 HE ARG A 5 24.792 -33.853 48.828 1.00 0.00 H new ATOM 0 HH11 ARG A 5 26.617 -30.832 48.436 1.00 0.00 H new ATOM 0 HH12 ARG A 5 27.944 -31.601 47.560 1.00 0.00 H new ATOM 0 HH21 ARG A 5 26.518 -34.849 47.684 1.00 0.00 H new ATOM 0 HH22 ARG A 5 27.888 -33.879 47.134 1.00 0.00 H new ATOM 81 N TRP A 6 20.899 -29.959 51.448 1.00 0.00 N ATOM 82 CA TRP A 6 20.864 -30.310 52.858 1.00 0.00 C ATOM 83 C TRP A 6 19.867 -29.423 53.594 1.00 0.00 C ATOM 84 O TRP A 6 18.772 -29.188 53.084 1.00 0.00 O ATOM 85 CB TRP A 6 22.270 -30.147 53.444 1.00 0.00 C ATOM 86 CG TRP A 6 22.668 -28.727 53.720 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.253 -27.625 53.074 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.479 -28.243 54.841 1.00 0.00 C ATOM 89 NE1 TRP A 6 22.512 -26.512 53.859 1.00 0.00 N ATOM 90 CE2 TRP A 6 23.298 -26.841 54.948 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.295 -28.858 55.802 1.00 0.00 C ATOM 92 CZ2 TRP A 6 23.903 -26.091 55.964 1.00 0.00 C ATOM 93 CZ3 TRP A 6 24.900 -28.123 56.826 1.00 0.00 C ATOM 94 CH2 TRP A 6 24.723 -26.734 56.903 1.00 0.00 C ATOM 0 H TRP A 6 20.593 -29.008 51.242 1.00 0.00 H new ATOM 0 HA TRP A 6 20.544 -31.345 52.974 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.331 -30.715 54.372 1.00 0.00 H new ATOM 0 HB3 TRP A 6 22.991 -30.585 52.754 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.791 -27.609 52.098 1.00 0.00 H new ATOM 0 HE1 TRP A 6 22.168 -25.573 53.659 1.00 0.00 H new ATOM 0 HE3 TRP A 6 24.460 -29.924 55.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 23.739 -25.025 56.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 25.507 -28.628 57.562 1.00 0.00 H new ATOM 0 HH2 TRP A 6 25.214 -26.164 57.678 1.00 0.00 H new ATOM 105 N GLU A 7 20.141 -29.149 54.874 1.00 0.00 N ATOM 106 CA GLU A 7 19.171 -28.494 55.735 1.00 0.00 C ATOM 107 C GLU A 7 18.643 -27.238 55.053 1.00 0.00 C ATOM 108 O GLU A 7 17.668 -27.302 54.307 1.00 0.00 O ATOM 109 CB GLU A 7 19.828 -28.160 57.072 1.00 0.00 C ATOM 110 CG GLU A 7 18.870 -27.322 57.916 1.00 0.00 C ATOM 111 CD GLU A 7 18.076 -28.205 58.872 1.00 0.00 C ATOM 112 OE1 GLU A 7 18.621 -28.494 59.958 1.00 0.00 O ATOM 113 OE2 GLU A 7 16.903 -28.484 58.540 1.00 0.00 O ATOM 0 H GLU A 7 21.026 -29.373 55.329 1.00 0.00 H new ATOM 0 HA GLU A 7 18.327 -29.159 55.920 1.00 0.00 H new ATOM 0 HB2 GLU A 7 20.088 -29.077 57.601 1.00 0.00 H new ATOM 0 HB3 GLU A 7 20.757 -27.614 56.906 1.00 0.00 H new ATOM 0 HG2 GLU A 7 19.432 -26.579 58.482 1.00 0.00 H new ATOM 0 HG3 GLU A 7 18.187 -26.777 57.265 1.00 0.00 H new ATOM 120 N ALA A 8 19.229 -26.084 55.387 1.00 0.00 N ATOM 121 CA ALA A 8 18.877 -24.840 54.725 1.00 0.00 C ATOM 122 C ALA A 8 19.930 -24.509 53.672 1.00 0.00 C ATOM 123 O ALA A 8 20.946 -23.896 54.001 1.00 0.00 O ATOM 124 CB ALA A 8 18.782 -23.724 55.765 1.00 0.00 C ATOM 0 H ALA A 8 19.944 -25.993 56.108 1.00 0.00 H new ATOM 0 HA ALA A 8 17.911 -24.941 54.230 1.00 0.00 H new ATOM 0 HB1 ALA A 8 18.518 -22.789 55.272 1.00 0.00 H new ATOM 0 HB2 ALA A 8 18.017 -23.975 56.500 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.743 -23.611 56.266 1.00 0.00 H new ATOM 130 N ALA A 9 19.804 -25.128 52.494 1.00 0.00 N ATOM 131 CA ALA A 9 20.862 -25.085 51.498 1.00 0.00 C ATOM 132 C ALA A 9 21.456 -23.682 51.441 1.00 0.00 C ATOM 133 O ALA A 9 20.785 -22.717 51.803 1.00 0.00 O ATOM 134 CB ALA A 9 20.298 -25.489 50.139 1.00 0.00 C ATOM 0 H ALA A 9 18.981 -25.661 52.214 1.00 0.00 H new ATOM 0 HA ALA A 9 21.653 -25.784 51.769 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.091 -25.457 49.392 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.896 -26.500 50.198 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.504 -24.799 49.855 1.00 0.00 H new ATOM 140 N PHE A 10 22.758 -23.597 51.145 1.00 0.00 N ATOM 141 CA PHE A 10 23.490 -22.352 51.319 1.00 0.00 C ATOM 142 C PHE A 10 24.052 -21.879 49.982 1.00 0.00 C ATOM 143 O PHE A 10 23.594 -20.858 49.461 1.00 0.00 O ATOM 144 CB PHE A 10 24.633 -22.593 52.314 1.00 0.00 C ATOM 145 CG PHE A 10 24.305 -22.142 53.719 1.00 0.00 C ATOM 146 CD1 PHE A 10 23.984 -20.802 53.967 1.00 0.00 C ATOM 147 CD2 PHE A 10 24.322 -23.064 54.773 1.00 0.00 C ATOM 148 CE1 PHE A 10 23.681 -20.384 55.269 1.00 0.00 C ATOM 149 CE2 PHE A 10 24.019 -22.646 56.074 1.00 0.00 C ATOM 150 CZ PHE A 10 23.698 -21.306 56.321 1.00 0.00 C ATOM 0 H PHE A 10 23.316 -24.372 50.787 1.00 0.00 H new ATOM 0 HA PHE A 10 22.821 -21.581 51.700 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.876 -23.656 52.328 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.523 -22.067 51.969 1.00 0.00 H new ATOM 0 HD1 PHE A 10 23.970 -20.091 53.154 1.00 0.00 H new ATOM 0 HD2 PHE A 10 24.569 -24.098 54.582 1.00 0.00 H new ATOM 0 HE1 PHE A 10 23.434 -19.350 55.461 1.00 0.00 H new ATOM 0 HE2 PHE A 10 24.033 -23.357 56.887 1.00 0.00 H new ATOM 0 HZ PHE A 10 23.463 -20.984 57.325 1.00 0.00 H new ATOM 160 N ASP A 11 25.244 -22.382 49.636 1.00 0.00 N ATOM 161 CA ASP A 11 26.017 -21.829 48.537 1.00 0.00 C ATOM 162 C ASP A 11 26.065 -22.825 47.385 1.00 0.00 C ATOM 163 O ASP A 11 26.395 -22.456 46.261 1.00 0.00 O ATOM 164 CB ASP A 11 27.427 -21.502 49.031 1.00 0.00 C ATOM 165 CG ASP A 11 28.013 -20.330 48.254 1.00 0.00 C ATOM 166 OD1 ASP A 11 27.460 -20.036 47.172 1.00 0.00 O ATOM 167 OD2 ASP A 11 28.943 -19.699 48.799 1.00 0.00 O ATOM 0 H ASP A 11 25.687 -23.171 50.107 1.00 0.00 H new ATOM 0 HA ASP A 11 25.547 -20.914 48.176 1.00 0.00 H new ATOM 0 HB2 ASP A 11 27.398 -21.262 50.094 1.00 0.00 H new ATOM 0 HB3 ASP A 11 28.069 -22.376 48.919 1.00 0.00 H new ATOM 172 N LEU A 12 25.741 -24.088 47.675 1.00 0.00 N ATOM 173 CA LEU A 12 25.592 -25.084 46.625 1.00 0.00 C ATOM 174 C LEU A 12 24.113 -25.241 46.287 1.00 0.00 C ATOM 175 O LEU A 12 23.741 -25.161 45.115 1.00 0.00 O ATOM 176 CB LEU A 12 26.188 -26.408 47.097 1.00 0.00 C ATOM 177 CG LEU A 12 27.041 -26.174 48.339 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.632 -27.501 48.809 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.173 -25.206 48.000 1.00 0.00 C ATOM 0 H LEU A 12 25.579 -24.437 48.620 1.00 0.00 H new ATOM 0 HA LEU A 12 26.121 -24.767 45.727 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.391 -27.118 47.320 1.00 0.00 H new ATOM 0 HB3 LEU A 12 26.794 -26.848 46.305 1.00 0.00 H new ATOM 0 HG LEU A 12 26.423 -25.751 49.131 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.242 -27.334 49.697 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.825 -28.194 49.048 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.251 -27.924 48.018 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.785 -25.037 48.886 1.00 0.00 H new ATOM 0 HD22 LEU A 12 28.790 -25.631 47.209 1.00 0.00 H new ATOM 0 HD23 LEU A 12 27.753 -24.258 47.663 1.00 0.00 H new ATOM 191 N ASP A 13 23.265 -25.181 47.318 1.00 0.00 N ATOM 192 CA ASP A 13 21.827 -25.107 47.124 1.00 0.00 C ATOM 193 C ASP A 13 21.422 -25.981 45.942 1.00 0.00 C ATOM 194 O ASP A 13 20.349 -25.790 45.374 1.00 0.00 O ATOM 195 CB ASP A 13 21.423 -23.652 46.894 1.00 0.00 C ATOM 196 CG ASP A 13 21.759 -23.214 45.474 1.00 0.00 C ATOM 197 OD1 ASP A 13 22.911 -22.773 45.276 1.00 0.00 O ATOM 198 OD2 ASP A 13 20.834 -23.260 44.635 1.00 0.00 O ATOM 0 H ASP A 13 23.558 -25.183 48.295 1.00 0.00 H new ATOM 0 HA ASP A 13 21.312 -25.475 48.011 1.00 0.00 H new ATOM 0 HB2 ASP A 13 20.354 -23.534 47.072 1.00 0.00 H new ATOM 0 HB3 ASP A 13 21.938 -23.010 47.609 1.00 0.00 H new ATOM 203 N LEU A 14 22.187 -27.051 45.708 1.00 0.00 N ATOM 204 CA LEU A 14 21.825 -28.043 44.712 1.00 0.00 C ATOM 205 C LEU A 14 20.452 -28.620 45.040 1.00 0.00 C ATOM 206 O LEU A 14 19.674 -28.914 44.135 1.00 0.00 O ATOM 207 CB LEU A 14 22.882 -29.146 44.684 1.00 0.00 C ATOM 208 CG LEU A 14 24.238 -28.541 44.335 1.00 0.00 C ATOM 209 CD1 LEU A 14 25.348 -29.497 44.764 1.00 0.00 C ATOM 210 CD2 LEU A 14 24.321 -28.307 42.829 1.00 0.00 C ATOM 0 H LEU A 14 23.060 -27.246 46.199 1.00 0.00 H new ATOM 0 HA LEU A 14 21.779 -27.578 43.727 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.932 -29.642 45.653 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.611 -29.906 43.951 1.00 0.00 H new ATOM 0 HG LEU A 14 24.355 -27.591 44.856 1.00 0.00 H new ATOM 0 HD11 LEU A 14 26.317 -29.065 44.515 1.00 0.00 H new ATOM 0 HD12 LEU A 14 25.290 -29.662 45.840 1.00 0.00 H new ATOM 0 HD13 LEU A 14 25.230 -30.448 44.244 1.00 0.00 H new ATOM 0 HD21 LEU A 14 25.290 -27.875 42.581 1.00 0.00 H new ATOM 0 HD22 LEU A 14 24.202 -29.256 42.306 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.530 -27.623 42.523 1.00 0.00 H new ATOM 222 N TYR A 15 20.098 -28.616 46.328 1.00 0.00 N ATOM 223 CA TYR A 15 18.786 -29.057 46.761 1.00 0.00 C ATOM 224 C TYR A 15 18.529 -28.592 48.189 1.00 0.00 C ATOM 225 O TYR A 15 17.343 -28.606 48.583 1.00 0.00 O ATOM 226 CB TYR A 15 18.713 -30.585 46.669 1.00 0.00 C ATOM 227 CG TYR A 15 18.110 -31.073 45.370 1.00 0.00 C ATOM 228 CD1 TYR A 15 16.720 -31.142 45.227 1.00 0.00 C ATOM 229 CD2 TYR A 15 18.944 -31.455 44.312 1.00 0.00 C ATOM 230 CE1 TYR A 15 16.162 -31.594 44.025 1.00 0.00 C ATOM 231 CE2 TYR A 15 18.385 -31.906 43.110 1.00 0.00 C ATOM 232 CZ TYR A 15 16.994 -31.976 42.967 1.00 0.00 C ATOM 233 OH TYR A 15 16.451 -32.415 41.795 1.00 0.00 O ATOM 234 OXT TYR A 15 19.511 -28.160 48.829 1.00 0.00 O ATOM 0 H TYR A 15 20.710 -28.310 47.085 1.00 0.00 H new ATOM 0 HA TYR A 15 18.020 -28.625 46.117 1.00 0.00 H new ATOM 0 HB2 TYR A 15 19.716 -30.998 46.775 1.00 0.00 H new ATOM 0 HB3 TYR A 15 18.122 -30.965 47.502 1.00 0.00 H new ATOM 0 HD1 TYR A 15 16.078 -30.847 46.043 1.00 0.00 H new ATOM 0 HD2 TYR A 15 20.017 -31.402 44.423 1.00 0.00 H new ATOM 0 HE1 TYR A 15 15.089 -31.648 43.915 1.00 0.00 H new ATOM 0 HE2 TYR A 15 19.027 -32.200 42.293 1.00 0.00 H new ATOM 0 HH TYR A 15 17.168 -32.639 41.166 1.00 0.00 H new TER 244 TYR A 15