USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 150:sc= 0.675 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.890 1.161 0.093 1.00 14.24 N ATOM 2 CA GLY A 1 9.626 0.085 -0.543 1.00 24.51 C ATOM 3 C GLY A 1 8.784 -1.162 -0.730 1.00 71.34 C ATOM 4 O GLY A 1 8.538 -1.589 -1.857 1.00 41.35 O ATOM 0 H1 GLY A 1 9.509 1.990 0.198 1.00 14.24 H new ATOM 0 HA2 GLY A 1 9.991 0.422 -1.513 1.00 24.51 H new ATOM 0 HA3 GLY A 1 10.501 -0.158 0.060 1.00 24.51 H new ATOM 8 N ARG A 2 8.343 -1.747 0.378 1.00 33.11 N ATOM 9 CA ARG A 2 7.526 -2.955 0.332 1.00 30.44 C ATOM 10 C ARG A 2 6.138 -2.650 -0.222 1.00 51.42 C ATOM 11 O ARG A 2 5.678 -1.507 -0.222 1.00 5.31 O ATOM 12 CB ARG A 2 7.406 -3.569 1.728 1.00 2.45 C ATOM 13 CG ARG A 2 8.535 -4.528 2.070 1.00 14.32 C ATOM 14 CD ARG A 2 8.058 -5.643 2.988 1.00 54.30 C ATOM 15 NE ARG A 2 8.866 -6.852 2.845 1.00 14.34 N ATOM 16 CZ ARG A 2 10.114 -6.957 3.286 1.00 1.30 C ATOM 17 NH1 ARG A 2 10.695 -5.932 3.893 1.00 63.22 N ATOM 18 NH2 ARG A 2 10.784 -8.090 3.118 1.00 22.23 N ATOM 0 H ARG A 2 8.537 -1.405 1.319 1.00 33.11 H new ATOM 0 HA ARG A 2 8.015 -3.669 -0.330 1.00 30.44 H new ATOM 0 HB2 ARG A 2 7.384 -2.768 2.467 1.00 2.45 H new ATOM 0 HB3 ARG A 2 6.456 -4.098 1.803 1.00 2.45 H new ATOM 0 HG2 ARG A 2 8.940 -4.957 1.154 1.00 14.32 H new ATOM 0 HG3 ARG A 2 9.346 -3.981 2.551 1.00 14.32 H new ATOM 0 HD2 ARG A 2 8.096 -5.302 4.023 1.00 54.30 H new ATOM 0 HD3 ARG A 2 7.016 -5.875 2.766 1.00 54.30 H new ATOM 0 HE ARG A 2 8.449 -7.659 2.381 1.00 14.34 H new ATOM 0 HH11 ARG A 2 10.183 -5.059 4.023 1.00 63.22 H new ATOM 0 HH12 ARG A 2 11.654 -6.016 4.231 1.00 63.22 H new ATOM 0 HH21 ARG A 2 10.340 -8.880 2.650 1.00 22.23 H new ATOM 0 HH22 ARG A 2 11.743 -8.171 3.457 1.00 22.23 H new ATOM 32 N PRO A 3 5.451 -3.695 -0.708 1.00 64.23 N ATOM 33 CA PRO A 3 4.106 -3.565 -1.275 1.00 73.45 C ATOM 34 C PRO A 3 3.059 -3.245 -0.213 1.00 52.03 C ATOM 35 O PRO A 3 2.899 -3.984 0.759 1.00 52.30 O ATOM 36 CB PRO A 3 3.844 -4.944 -1.886 1.00 51.51 C ATOM 37 CG PRO A 3 4.711 -5.874 -1.110 1.00 33.31 C ATOM 38 CD PRO A 3 5.937 -5.085 -0.740 1.00 75.22 C ATOM 0 HA PRO A 3 4.043 -2.747 -1.993 1.00 73.45 H new ATOM 0 HB2 PRO A 3 2.793 -5.221 -1.803 1.00 51.51 H new ATOM 0 HB3 PRO A 3 4.095 -4.961 -2.947 1.00 51.51 H new ATOM 0 HG2 PRO A 3 4.197 -6.236 -0.220 1.00 33.31 H new ATOM 0 HG3 PRO A 3 4.975 -6.749 -1.704 1.00 33.31 H new ATOM 0 HD2 PRO A 3 6.337 -5.393 0.226 1.00 75.22 H new ATOM 0 HD3 PRO A 3 6.735 -5.215 -1.471 1.00 75.22 H new ATOM 46 N CYS A 4 2.346 -2.141 -0.406 1.00 23.24 N ATOM 47 CA CYS A 4 1.314 -1.722 0.535 1.00 3.33 C ATOM 48 C CYS A 4 -0.071 -1.817 -0.100 1.00 43.44 C ATOM 49 O CYS A 4 -0.480 -0.937 -0.857 1.00 23.14 O ATOM 50 CB CYS A 4 1.574 -0.290 1.006 1.00 15.41 C ATOM 51 SG CYS A 4 0.886 0.088 2.650 1.00 3.04 S ATOM 0 H CYS A 4 2.464 -1.520 -1.206 1.00 23.24 H new ATOM 0 HA CYS A 4 1.348 -2.391 1.395 1.00 3.33 H new ATOM 0 HB2 CYS A 4 2.650 -0.115 1.025 1.00 15.41 H new ATOM 0 HB3 CYS A 4 1.151 0.403 0.279 1.00 15.41 H new ATOM 56 N TYR A 5 -0.786 -2.891 0.214 1.00 33.12 N ATOM 57 CA TYR A 5 -2.124 -3.104 -0.326 1.00 3.05 C ATOM 58 C TYR A 5 -3.157 -3.188 0.793 1.00 72.13 C ATOM 59 O TYR A 5 -3.156 -4.131 1.586 1.00 52.10 O ATOM 60 CB TYR A 5 -2.160 -4.380 -1.168 1.00 32.31 C ATOM 61 CG TYR A 5 -1.047 -4.466 -2.188 1.00 32.23 C ATOM 62 CD1 TYR A 5 -0.709 -3.368 -2.969 1.00 25.13 C ATOM 63 CD2 TYR A 5 -0.333 -5.644 -2.369 1.00 71.04 C ATOM 64 CE1 TYR A 5 0.307 -3.442 -3.902 1.00 0.22 C ATOM 65 CE2 TYR A 5 0.685 -5.727 -3.298 1.00 4.33 C ATOM 66 CZ TYR A 5 1.000 -4.623 -4.063 1.00 4.52 C ATOM 67 OH TYR A 5 2.014 -4.701 -4.992 1.00 32.44 O ATOM 0 H TYR A 5 -0.462 -3.628 0.840 1.00 33.12 H new ATOM 0 HA TYR A 5 -2.372 -2.253 -0.960 1.00 3.05 H new ATOM 0 HB2 TYR A 5 -2.102 -5.244 -0.506 1.00 32.31 H new ATOM 0 HB3 TYR A 5 -3.119 -4.438 -1.683 1.00 32.31 H new ATOM 0 HD1 TYR A 5 -1.249 -2.441 -2.845 1.00 25.13 H new ATOM 0 HD2 TYR A 5 -0.579 -6.510 -1.772 1.00 71.04 H new ATOM 0 HE1 TYR A 5 0.557 -2.580 -4.502 1.00 0.22 H new ATOM 0 HE2 TYR A 5 1.231 -6.650 -3.425 1.00 4.33 H new ATOM 0 HH TYR A 5 2.401 -5.601 -4.979 1.00 32.44 H new ATOM 77 N THR A 6 -4.040 -2.196 0.851 1.00 60.04 N ATOM 78 CA THR A 6 -5.079 -2.157 1.873 1.00 43.04 C ATOM 79 C THR A 6 -6.415 -1.722 1.282 1.00 2.22 C ATOM 80 O THR A 6 -6.527 -1.492 0.077 1.00 54.43 O ATOM 81 CB THR A 6 -4.703 -1.201 3.020 1.00 61.41 C ATOM 82 OG1 THR A 6 -4.282 0.061 2.489 1.00 53.21 O ATOM 83 CG2 THR A 6 -3.592 -1.792 3.875 1.00 71.12 C ATOM 0 H THR A 6 -4.056 -1.409 0.202 1.00 60.04 H new ATOM 0 HA THR A 6 -5.171 -3.169 2.268 1.00 43.04 H new ATOM 0 HB THR A 6 -5.584 -1.056 3.645 1.00 61.41 H new ATOM 0 HG1 THR A 6 -4.501 0.773 3.126 1.00 53.21 H new ATOM 0 HG21 THR A 6 -3.343 -1.099 4.679 1.00 71.12 H new ATOM 0 HG22 THR A 6 -3.925 -2.738 4.302 1.00 71.12 H new ATOM 0 HG23 THR A 6 -2.710 -1.963 3.258 1.00 71.12 H new ATOM 91 N LEU A 7 -7.426 -1.609 2.136 1.00 44.31 N ATOM 92 CA LEU A 7 -8.756 -1.201 1.698 1.00 11.02 C ATOM 93 C LEU A 7 -8.739 0.229 1.168 1.00 22.22 C ATOM 94 O LEU A 7 -9.413 0.546 0.188 1.00 73.20 O ATOM 95 CB LEU A 7 -9.753 -1.317 2.852 1.00 62.44 C ATOM 96 CG LEU A 7 -10.554 -2.618 2.918 1.00 13.52 C ATOM 97 CD1 LEU A 7 -11.455 -2.752 1.700 1.00 45.15 C ATOM 98 CD2 LEU A 7 -9.621 -3.814 3.028 1.00 64.21 C ATOM 0 H LEU A 7 -7.350 -1.794 3.136 1.00 44.31 H new ATOM 0 HA LEU A 7 -9.065 -1.865 0.891 1.00 11.02 H new ATOM 0 HB2 LEU A 7 -9.209 -1.201 3.789 1.00 62.44 H new ATOM 0 HB3 LEU A 7 -10.454 -0.485 2.785 1.00 62.44 H new ATOM 0 HG LEU A 7 -11.183 -2.591 3.808 1.00 13.52 H new ATOM 0 HD11 LEU A 7 -12.017 -3.684 1.764 1.00 45.15 H new ATOM 0 HD12 LEU A 7 -12.148 -1.911 1.666 1.00 45.15 H new ATOM 0 HD13 LEU A 7 -10.846 -2.757 0.796 1.00 45.15 H new ATOM 0 HD21 LEU A 7 -10.209 -4.731 3.074 1.00 64.21 H new ATOM 0 HD22 LEU A 7 -8.966 -3.846 2.157 1.00 64.21 H new ATOM 0 HD23 LEU A 7 -9.019 -3.724 3.932 1.00 64.21 H new ATOM 110 N GLN A 8 -7.963 1.088 1.821 1.00 72.02 N ATOM 111 CA GLN A 8 -7.858 2.484 1.414 1.00 22.01 C ATOM 112 C GLN A 8 -6.642 2.700 0.519 1.00 43.30 C ATOM 113 O GLN A 8 -6.192 3.829 0.327 1.00 1.21 O ATOM 114 CB GLN A 8 -7.767 3.390 2.643 1.00 12.02 C ATOM 115 CG GLN A 8 -9.061 3.470 3.437 1.00 43.30 C ATOM 116 CD GLN A 8 -9.889 4.689 3.080 1.00 73.52 C ATOM 117 OE1 GLN A 8 -10.402 4.801 1.967 1.00 11.14 O ATOM 118 NE2 GLN A 8 -10.025 5.610 4.028 1.00 4.40 N ATOM 0 H GLN A 8 -7.398 0.842 2.634 1.00 72.02 H new ATOM 0 HA GLN A 8 -8.754 2.739 0.848 1.00 22.01 H new ATOM 0 HB2 GLN A 8 -6.973 3.026 3.295 1.00 12.02 H new ATOM 0 HB3 GLN A 8 -7.483 4.393 2.324 1.00 12.02 H new ATOM 0 HG2 GLN A 8 -9.649 2.570 3.257 1.00 43.30 H new ATOM 0 HG3 GLN A 8 -8.829 3.492 4.502 1.00 43.30 H new ATOM 0 HE21 GLN A 8 -9.582 5.476 4.937 1.00 4.40 H new ATOM 0 HE22 GLN A 8 -10.572 6.451 3.847 1.00 4.40 H new ATOM 127 N SER A 9 -6.114 1.609 -0.028 1.00 72.43 N ATOM 128 CA SER A 9 -4.948 1.678 -0.900 1.00 20.22 C ATOM 129 C SER A 9 -3.831 2.489 -0.250 1.00 23.40 C ATOM 130 O SER A 9 -3.544 3.614 -0.662 1.00 62.23 O ATOM 131 CB SER A 9 -5.328 2.299 -2.246 1.00 65.43 C ATOM 132 OG SER A 9 -6.646 1.937 -2.620 1.00 50.23 O ATOM 0 H SER A 9 -6.476 0.667 0.118 1.00 72.43 H new ATOM 0 HA SER A 9 -4.587 0.663 -1.065 1.00 20.22 H new ATOM 0 HB2 SER A 9 -5.249 3.384 -2.185 1.00 65.43 H new ATOM 0 HB3 SER A 9 -4.626 1.971 -3.013 1.00 65.43 H new ATOM 0 HG SER A 9 -6.866 2.347 -3.482 1.00 50.23 H new ATOM 138 N CYS A 10 -3.204 1.910 0.768 1.00 63.21 N ATOM 139 CA CYS A 10 -2.118 2.577 1.477 1.00 20.00 C ATOM 140 C CYS A 10 -0.907 2.761 0.567 1.00 31.52 C ATOM 141 O CYS A 10 -0.559 1.871 -0.208 1.00 0.40 O ATOM 142 CB CYS A 10 -1.722 1.774 2.718 1.00 50.51 C ATOM 143 SG CYS A 10 -1.188 0.070 2.360 1.00 65.24 S ATOM 0 H CYS A 10 -3.429 0.980 1.121 1.00 63.21 H new ATOM 0 HA CYS A 10 -2.470 3.561 1.787 1.00 20.00 H new ATOM 0 HB2 CYS A 10 -0.916 2.296 3.233 1.00 50.51 H new ATOM 0 HB3 CYS A 10 -2.569 1.742 3.403 1.00 50.51 H new ATOM 148 N PHE A 11 -0.268 3.922 0.669 1.00 32.31 N ATOM 149 CA PHE A 11 0.904 4.224 -0.144 1.00 73.25 C ATOM 150 C PHE A 11 2.014 3.206 0.105 1.00 11.42 C ATOM 151 O PHE A 11 2.083 2.569 1.155 1.00 70.21 O ATOM 152 CB PHE A 11 1.412 5.634 0.159 1.00 33.52 C ATOM 153 CG PHE A 11 0.639 6.714 -0.542 1.00 21.32 C ATOM 154 CD1 PHE A 11 0.736 6.874 -1.914 1.00 45.43 C ATOM 155 CD2 PHE A 11 -0.185 7.570 0.171 1.00 60.45 C ATOM 156 CE1 PHE A 11 0.026 7.865 -2.564 1.00 23.12 C ATOM 157 CE2 PHE A 11 -0.897 8.564 -0.473 1.00 34.20 C ATOM 158 CZ PHE A 11 -0.791 8.713 -1.841 1.00 52.30 C ATOM 0 H PHE A 11 -0.542 4.669 1.307 1.00 32.31 H new ATOM 0 HA PHE A 11 0.612 4.169 -1.193 1.00 73.25 H new ATOM 0 HB2 PHE A 11 1.365 5.805 1.235 1.00 33.52 H new ATOM 0 HB3 PHE A 11 2.461 5.703 -0.130 1.00 33.52 H new ATOM 0 HD1 PHE A 11 1.375 6.215 -2.483 1.00 45.43 H new ATOM 0 HD2 PHE A 11 -0.272 7.459 1.242 1.00 60.45 H new ATOM 0 HE1 PHE A 11 0.109 7.977 -3.635 1.00 23.12 H new ATOM 0 HE2 PHE A 11 -1.536 9.224 0.094 1.00 34.20 H new ATOM 0 HZ PHE A 11 -1.345 9.491 -2.345 1.00 52.30 H new ATOM 168 N PRO A 12 2.904 3.050 -0.887 1.00 21.31 N ATOM 169 CA PRO A 12 4.028 2.112 -0.801 1.00 32.41 C ATOM 170 C PRO A 12 5.081 2.560 0.207 1.00 53.25 C ATOM 171 O PRO A 12 5.082 3.709 0.649 1.00 11.14 O ATOM 172 CB PRO A 12 4.606 2.121 -2.218 1.00 64.24 C ATOM 173 CG PRO A 12 4.217 3.445 -2.778 1.00 72.34 C ATOM 174 CD PRO A 12 2.884 3.777 -2.167 1.00 33.15 C ATOM 0 HA PRO A 12 3.711 1.126 -0.461 1.00 32.41 H new ATOM 0 HB2 PRO A 12 5.689 2.000 -2.204 1.00 64.24 H new ATOM 0 HB3 PRO A 12 4.201 1.304 -2.816 1.00 64.24 H new ATOM 0 HG2 PRO A 12 4.959 4.205 -2.533 1.00 72.34 H new ATOM 0 HG3 PRO A 12 4.149 3.404 -3.865 1.00 72.34 H new ATOM 0 HD2 PRO A 12 2.767 4.850 -2.018 1.00 33.15 H new ATOM 0 HD3 PRO A 12 2.059 3.452 -2.801 1.00 33.15 H new ATOM 182 N ASP A 13 5.975 1.646 0.567 1.00 63.34 N ATOM 183 CA ASP A 13 7.035 1.948 1.522 1.00 73.35 C ATOM 184 C ASP A 13 8.259 1.071 1.271 1.00 11.54 C ATOM 185 O ASP A 13 8.719 0.360 2.164 1.00 4.21 O ATOM 186 CB ASP A 13 6.533 1.745 2.953 1.00 24.41 C ATOM 187 CG ASP A 13 5.745 0.461 3.114 1.00 14.12 C ATOM 188 OD1 ASP A 13 6.196 -0.582 2.595 1.00 34.30 O ATOM 189 OD2 ASP A 13 4.677 0.498 3.761 1.00 23.13 O ATOM 0 H ASP A 13 5.987 0.690 0.212 1.00 63.34 H new ATOM 0 HA ASP A 13 7.324 2.991 1.390 1.00 73.35 H new ATOM 0 HB2 ASP A 13 7.383 1.734 3.635 1.00 24.41 H new ATOM 0 HB3 ASP A 13 5.907 2.590 3.238 1.00 24.41 H new