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+ 149:sc= 0.0658 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0125 USER MOD Single : A 3 GLN : amide:sc= -0.397 X(o=-0.4,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 31.623 -22.875 49.905 1.00 0.00 N ATOM 2 CA SER A 1 30.613 -23.946 50.007 1.00 0.00 C ATOM 3 C SER A 1 30.240 -24.186 51.468 1.00 0.00 C ATOM 4 O SER A 1 31.050 -23.923 52.355 1.00 0.00 O ATOM 5 CB SER A 1 31.140 -25.238 49.379 1.00 0.00 C ATOM 6 OG SER A 1 31.483 -24.998 48.033 1.00 0.00 O ATOM 0 H1 SER A 1 32.235 -23.052 49.083 1.00 0.00 H new ATOM 0 H2 SER A 1 31.146 -21.958 49.791 1.00 0.00 H new ATOM 0 H3 SER A 1 32.201 -22.860 50.769 1.00 0.00 H new ATOM 0 HA SER A 1 29.721 -23.633 49.464 1.00 0.00 H new ATOM 0 HB2 SER A 1 32.011 -25.594 49.930 1.00 0.00 H new ATOM 0 HB3 SER A 1 30.383 -26.020 49.439 1.00 0.00 H new ATOM 0 HG SER A 1 31.822 -25.824 47.630 1.00 0.00 H new ATOM 14 N VAL A 2 29.136 -24.906 51.684 1.00 0.00 N ATOM 15 CA VAL A 2 28.779 -25.372 53.015 1.00 0.00 C ATOM 16 C VAL A 2 28.472 -26.866 52.964 1.00 0.00 C ATOM 17 O VAL A 2 29.432 -27.646 53.007 1.00 0.00 O ATOM 18 CB VAL A 2 27.624 -24.538 53.551 1.00 0.00 C ATOM 19 CG1 VAL A 2 27.685 -24.517 55.077 1.00 0.00 C ATOM 20 CG2 VAL A 2 27.754 -23.107 53.028 1.00 0.00 C ATOM 0 H VAL A 2 28.479 -25.176 50.952 1.00 0.00 H new ATOM 0 HA VAL A 2 29.610 -25.243 53.708 1.00 0.00 H new ATOM 0 HB VAL A 2 26.677 -24.968 53.224 1.00 0.00 H new ATOM 0 HG11 VAL A 2 26.860 -23.921 55.466 1.00 0.00 H new ATOM 0 HG12 VAL A 2 27.608 -25.535 55.458 1.00 0.00 H new ATOM 0 HG13 VAL A 2 28.631 -24.080 55.397 1.00 0.00 H new ATOM 0 HG21 VAL A 2 26.929 -22.504 53.408 1.00 0.00 H new ATOM 0 HG22 VAL A 2 28.700 -22.681 53.364 1.00 0.00 H new ATOM 0 HG23 VAL A 2 27.726 -23.114 51.938 1.00 0.00 H new ATOM 30 N GLN A 3 27.276 -27.224 52.482 1.00 0.00 N ATOM 31 CA GLN A 3 27.013 -28.595 52.071 1.00 0.00 C ATOM 32 C GLN A 3 25.948 -28.619 50.983 1.00 0.00 C ATOM 33 O GLN A 3 26.210 -29.091 49.878 1.00 0.00 O ATOM 34 CB GLN A 3 26.587 -29.422 53.281 1.00 0.00 C ATOM 35 CG GLN A 3 27.195 -30.821 53.175 1.00 0.00 C ATOM 36 CD GLN A 3 28.639 -30.820 53.658 1.00 0.00 C ATOM 37 OE1 GLN A 3 29.534 -31.260 52.940 1.00 0.00 O ATOM 38 NE2 GLN A 3 28.870 -30.268 54.851 1.00 0.00 N ATOM 0 H GLN A 3 26.487 -26.587 52.370 1.00 0.00 H new ATOM 0 HA GLN A 3 27.922 -29.033 51.660 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.916 -28.938 54.201 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.500 -29.488 53.327 1.00 0.00 H new ATOM 0 HG2 GLN A 3 26.609 -31.523 53.768 1.00 0.00 H new ATOM 0 HG3 GLN A 3 27.153 -31.164 52.141 1.00 0.00 H new ATOM 0 HE21 GLN A 3 28.092 -29.917 55.410 1.00 0.00 H new ATOM 0 HE22 GLN A 3 29.824 -30.197 55.204 1.00 0.00 H new ATOM 47 N ALA A 4 24.821 -27.938 51.232 1.00 0.00 N ATOM 48 CA ALA A 4 23.692 -28.011 50.315 1.00 0.00 C ATOM 49 C ALA A 4 23.051 -29.391 50.406 1.00 0.00 C ATOM 50 O ALA A 4 23.642 -30.298 50.986 1.00 0.00 O ATOM 51 CB ALA A 4 24.169 -27.734 48.891 1.00 0.00 C ATOM 0 H ALA A 4 24.674 -27.343 52.047 1.00 0.00 H new ATOM 0 HA ALA A 4 22.949 -27.261 50.586 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.323 -27.789 48.207 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.611 -26.739 48.842 1.00 0.00 H new ATOM 0 HB3 ALA A 4 24.915 -28.476 48.606 1.00 0.00 H new ATOM 57 N ARG A 5 21.992 -29.611 49.611 1.00 0.00 N ATOM 58 CA ARG A 5 21.238 -30.850 49.723 1.00 0.00 C ATOM 59 C ARG A 5 20.924 -31.077 51.208 1.00 0.00 C ATOM 60 O ARG A 5 21.078 -32.203 51.688 1.00 0.00 O ATOM 61 CB ARG A 5 22.017 -32.026 49.152 1.00 0.00 C ATOM 62 CG ARG A 5 23.212 -31.580 48.323 1.00 0.00 C ATOM 63 CD ARG A 5 24.495 -31.765 49.132 1.00 0.00 C ATOM 64 NE ARG A 5 25.449 -32.624 48.424 1.00 0.00 N ATOM 65 CZ ARG A 5 25.394 -33.963 48.467 1.00 0.00 C ATOM 66 NH1 ARG A 5 24.478 -34.572 49.234 1.00 0.00 N ATOM 67 NH2 ARG A 5 26.313 -34.693 47.819 1.00 0.00 N ATOM 0 H ARG A 5 21.652 -28.960 48.903 1.00 0.00 H new ATOM 0 HA ARG A 5 20.316 -30.773 49.147 1.00 0.00 H new ATOM 0 HB2 ARG A 5 22.361 -32.662 49.968 1.00 0.00 H new ATOM 0 HB3 ARG A 5 21.355 -32.632 48.534 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.265 -32.160 47.401 1.00 0.00 H new ATOM 0 HG3 ARG A 5 23.099 -30.535 48.036 1.00 0.00 H new ATOM 0 HD2 ARG A 5 24.950 -30.793 49.325 1.00 0.00 H new ATOM 0 HD3 ARG A 5 24.257 -32.203 50.101 1.00 0.00 H new ATOM 0 HE ARG A 5 26.187 -32.184 47.875 1.00 0.00 H new ATOM 0 HH11 ARG A 5 23.823 -34.017 49.785 1.00 0.00 H new ATOM 0 HH12 ARG A 5 24.436 -35.591 49.267 1.00 0.00 H new ATOM 0 HH21 ARG A 5 27.054 -34.230 47.293 1.00 0.00 H new ATOM 0 HH22 ARG A 5 26.271 -35.712 47.852 1.00 0.00 H new ATOM 81 N TRP A 6 20.812 -29.968 51.955 1.00 0.00 N ATOM 82 CA TRP A 6 20.938 -30.049 53.411 1.00 0.00 C ATOM 83 C TRP A 6 20.210 -28.889 54.070 1.00 0.00 C ATOM 84 O TRP A 6 19.071 -28.607 53.694 1.00 0.00 O ATOM 85 CB TRP A 6 22.435 -30.022 53.736 1.00 0.00 C ATOM 86 CG TRP A 6 23.030 -28.644 53.726 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.625 -27.580 53.014 1.00 0.00 C ATOM 88 CD2 TRP A 6 24.094 -28.149 54.605 1.00 0.00 C ATOM 89 NE1 TRP A 6 23.169 -26.429 53.563 1.00 0.00 N ATOM 90 CE2 TRP A 6 24.120 -26.734 54.520 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.999 -28.754 55.489 1.00 0.00 C ATOM 92 CZ2 TRP A 6 25.009 -25.965 55.280 1.00 0.00 C ATOM 93 CZ3 TRP A 6 25.888 -27.999 56.255 1.00 0.00 C ATOM 94 CH2 TRP A 6 25.908 -26.601 56.147 1.00 0.00 C ATOM 0 H TRP A 6 20.640 -29.033 51.586 1.00 0.00 H new ATOM 0 HA TRP A 6 20.487 -30.965 53.793 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.593 -30.469 54.717 1.00 0.00 H new ATOM 0 HB3 TRP A 6 22.966 -30.643 53.014 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.978 -27.615 52.150 1.00 0.00 H new ATOM 0 HE1 TRP A 6 22.903 -25.481 53.296 1.00 0.00 H new ATOM 0 HE3 TRP A 6 25.008 -29.830 55.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 25.002 -24.888 55.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.565 -28.494 56.935 1.00 0.00 H new ATOM 0 HH2 TRP A 6 26.610 -26.020 56.727 1.00 0.00 H new ATOM 105 N GLU A 7 20.704 -28.456 55.236 1.00 0.00 N ATOM 106 CA GLU A 7 20.051 -27.403 55.993 1.00 0.00 C ATOM 107 C GLU A 7 19.513 -26.346 55.030 1.00 0.00 C ATOM 108 O GLU A 7 20.307 -25.601 54.457 1.00 0.00 O ATOM 109 CB GLU A 7 21.049 -26.784 56.968 1.00 0.00 C ATOM 110 CG GLU A 7 21.022 -27.558 58.284 1.00 0.00 C ATOM 111 CD GLU A 7 19.596 -27.700 58.799 1.00 0.00 C ATOM 112 OE1 GLU A 7 19.069 -26.682 59.297 1.00 0.00 O ATOM 113 OE2 GLU A 7 19.036 -28.802 58.612 1.00 0.00 O ATOM 0 H GLU A 7 21.552 -28.823 55.668 1.00 0.00 H new ATOM 0 HA GLU A 7 19.218 -27.816 56.562 1.00 0.00 H new ATOM 0 HB2 GLU A 7 22.052 -26.806 56.541 1.00 0.00 H new ATOM 0 HB3 GLU A 7 20.800 -25.737 57.144 1.00 0.00 H new ATOM 0 HG2 GLU A 7 21.461 -28.545 58.140 1.00 0.00 H new ATOM 0 HG3 GLU A 7 21.632 -27.043 59.026 1.00 0.00 H new ATOM 120 N ALA A 8 18.224 -26.452 54.684 1.00 0.00 N ATOM 121 CA ALA A 8 17.682 -25.690 53.569 1.00 0.00 C ATOM 122 C ALA A 8 18.658 -25.751 52.396 1.00 0.00 C ATOM 123 O ALA A 8 18.787 -26.809 51.777 1.00 0.00 O ATOM 124 CB ALA A 8 17.430 -24.251 54.013 1.00 0.00 C ATOM 0 H ALA A 8 17.549 -27.053 55.158 1.00 0.00 H new ATOM 0 HA ALA A 8 16.732 -26.115 53.245 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.024 -23.679 53.179 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.718 -24.244 54.838 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.368 -23.801 54.339 1.00 0.00 H new ATOM 130 N ALA A 9 19.486 -24.711 52.245 1.00 0.00 N ATOM 131 CA ALA A 9 20.646 -24.794 51.369 1.00 0.00 C ATOM 132 C ALA A 9 21.439 -23.491 51.454 1.00 0.00 C ATOM 133 O ALA A 9 20.851 -22.463 51.799 1.00 0.00 O ATOM 134 CB ALA A 9 20.198 -25.050 49.933 1.00 0.00 C ATOM 0 H ALA A 9 19.371 -23.813 52.715 1.00 0.00 H new ATOM 0 HA ALA A 9 21.282 -25.621 51.685 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.072 -25.111 49.285 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.645 -25.988 49.886 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.556 -24.234 49.601 1.00 0.00 H new ATOM 140 N PHE A 10 22.773 -23.605 51.453 1.00 0.00 N ATOM 141 CA PHE A 10 23.618 -22.492 51.862 1.00 0.00 C ATOM 142 C PHE A 10 24.251 -21.832 50.646 1.00 0.00 C ATOM 143 O PHE A 10 23.778 -20.779 50.213 1.00 0.00 O ATOM 144 CB PHE A 10 24.677 -23.020 52.834 1.00 0.00 C ATOM 145 CG PHE A 10 24.294 -22.824 54.285 1.00 0.00 C ATOM 146 CD1 PHE A 10 23.170 -23.482 54.803 1.00 0.00 C ATOM 147 CD2 PHE A 10 25.057 -21.988 55.106 1.00 0.00 C ATOM 148 CE1 PHE A 10 22.814 -23.302 56.145 1.00 0.00 C ATOM 149 CE2 PHE A 10 24.699 -21.808 56.448 1.00 0.00 C ATOM 150 CZ PHE A 10 23.578 -22.465 56.967 1.00 0.00 C ATOM 0 H PHE A 10 23.279 -24.447 51.177 1.00 0.00 H new ATOM 0 HA PHE A 10 23.023 -21.730 52.365 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.838 -24.082 52.646 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.624 -22.515 52.642 1.00 0.00 H new ATOM 0 HD1 PHE A 10 22.580 -24.126 54.168 1.00 0.00 H new ATOM 0 HD2 PHE A 10 25.922 -21.481 54.705 1.00 0.00 H new ATOM 0 HE1 PHE A 10 21.949 -23.809 56.546 1.00 0.00 H new ATOM 0 HE2 PHE A 10 25.288 -21.162 57.082 1.00 0.00 H new ATOM 0 HZ PHE A 10 23.302 -22.326 58.002 1.00 0.00 H new ATOM 160 N ASP A 11 25.452 -22.286 50.273 1.00 0.00 N ATOM 161 CA ASP A 11 26.243 -21.606 49.264 1.00 0.00 C ATOM 162 C ASP A 11 26.192 -22.384 47.954 1.00 0.00 C ATOM 163 O ASP A 11 26.777 -21.957 46.960 1.00 0.00 O ATOM 164 CB ASP A 11 27.684 -21.470 49.757 1.00 0.00 C ATOM 165 CG ASP A 11 28.248 -20.100 49.402 1.00 0.00 C ATOM 166 OD1 ASP A 11 27.966 -19.156 50.171 1.00 0.00 O ATOM 167 OD2 ASP A 11 28.894 -20.012 48.336 1.00 0.00 O ATOM 0 H ASP A 11 25.890 -23.122 50.660 1.00 0.00 H new ATOM 0 HA ASP A 11 25.836 -20.611 49.087 1.00 0.00 H new ATOM 0 HB2 ASP A 11 27.719 -21.615 50.837 1.00 0.00 H new ATOM 0 HB3 ASP A 11 28.301 -22.250 49.311 1.00 0.00 H new ATOM 172 N LEU A 12 25.692 -23.620 48.018 1.00 0.00 N ATOM 173 CA LEU A 12 25.617 -24.475 46.847 1.00 0.00 C ATOM 174 C LEU A 12 24.157 -24.668 46.449 1.00 0.00 C ATOM 175 O LEU A 12 23.793 -24.424 45.300 1.00 0.00 O ATOM 176 CB LEU A 12 26.273 -25.820 47.157 1.00 0.00 C ATOM 177 CG LEU A 12 26.919 -25.763 48.538 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.592 -27.100 48.840 1.00 0.00 C ATOM 179 CD2 LEU A 12 27.965 -24.651 48.559 1.00 0.00 C ATOM 0 H LEU A 12 25.334 -24.045 48.873 1.00 0.00 H new ATOM 0 HA LEU A 12 26.146 -24.011 46.015 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.529 -26.616 47.124 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.023 -26.054 46.402 1.00 0.00 H new ATOM 0 HG LEU A 12 26.157 -25.563 49.291 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.054 -27.060 49.827 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.847 -27.895 48.820 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.356 -27.300 48.089 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.429 -24.607 49.544 1.00 0.00 H new ATOM 0 HD22 LEU A 12 28.728 -24.855 47.807 1.00 0.00 H new ATOM 0 HD23 LEU A 12 27.486 -23.697 48.340 1.00 0.00 H new ATOM 191 N ASP A 13 23.400 -25.356 47.312 1.00 0.00 N ATOM 192 CA ASP A 13 21.986 -25.579 47.064 1.00 0.00 C ATOM 193 C ASP A 13 21.790 -26.128 45.657 1.00 0.00 C ATOM 194 O ASP A 13 20.691 -26.055 45.112 1.00 0.00 O ATOM 195 CB ASP A 13 21.234 -24.258 47.242 1.00 0.00 C ATOM 196 CG ASP A 13 19.731 -24.497 47.293 1.00 0.00 C ATOM 197 OD1 ASP A 13 19.347 -25.685 47.352 1.00 0.00 O ATOM 198 OD2 ASP A 13 18.994 -23.490 47.216 1.00 0.00 O ATOM 0 H ASP A 13 23.748 -25.762 48.181 1.00 0.00 H new ATOM 0 HA ASP A 13 21.593 -26.309 47.772 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.561 -23.769 48.159 1.00 0.00 H new ATOM 0 HB3 ASP A 13 21.472 -23.584 46.419 1.00 0.00 H new