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 -170:sc= 0.181 USER MOD Single : A 8 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.55) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.154 1.074 0.901 1.00 14.51 N ATOM 2 CA GLY A 1 9.772 0.038 0.094 1.00 2.25 C ATOM 3 C GLY A 1 8.759 -0.752 -0.711 1.00 72.23 C ATOM 4 O GLY A 1 8.539 -0.474 -1.889 1.00 12.31 O ATOM 0 H1 GLY A 1 9.888 1.585 1.432 1.00 14.51 H new ATOM 0 HA2 GLY A 1 10.495 0.492 -0.583 1.00 2.25 H new ATOM 0 HA3 GLY A 1 10.326 -0.641 0.742 1.00 2.25 H new ATOM 8 N ARG A 2 8.141 -1.742 -0.073 1.00 4.35 N ATOM 9 CA ARG A 2 7.148 -2.576 -0.738 1.00 63.21 C ATOM 10 C ARG A 2 5.745 -2.008 -0.547 1.00 2.12 C ATOM 11 O ARG A 2 5.479 -1.241 0.379 1.00 44.32 O ATOM 12 CB ARG A 2 7.209 -4.007 -0.197 1.00 31.33 C ATOM 13 CG ARG A 2 8.315 -4.845 -0.815 1.00 43.33 C ATOM 14 CD ARG A 2 7.891 -5.426 -2.156 1.00 72.31 C ATOM 15 NE ARG A 2 9.019 -5.995 -2.887 1.00 10.50 N ATOM 16 CZ ARG A 2 9.622 -7.128 -2.543 1.00 13.14 C ATOM 17 NH1 ARG A 2 9.206 -7.809 -1.484 1.00 34.04 N ATOM 18 NH2 ARG A 2 10.642 -7.583 -3.259 1.00 10.34 N ATOM 0 H ARG A 2 8.311 -1.985 0.903 1.00 4.35 H new ATOM 0 HA ARG A 2 7.374 -2.587 -1.804 1.00 63.21 H new ATOM 0 HB2 ARG A 2 7.352 -3.972 0.883 1.00 31.33 H new ATOM 0 HB3 ARG A 2 6.251 -4.495 -0.377 1.00 31.33 H new ATOM 0 HG2 ARG A 2 9.206 -4.232 -0.948 1.00 43.33 H new ATOM 0 HG3 ARG A 2 8.583 -5.654 -0.135 1.00 43.33 H new ATOM 0 HD2 ARG A 2 7.137 -6.197 -1.995 1.00 72.31 H new ATOM 0 HD3 ARG A 2 7.425 -4.646 -2.758 1.00 72.31 H new ATOM 0 HE ARG A 2 9.363 -5.495 -3.707 1.00 10.50 H new ATOM 0 HH11 ARG A 2 8.421 -7.463 -0.931 1.00 34.04 H new ATOM 0 HH12 ARG A 2 9.671 -8.678 -1.222 1.00 34.04 H new ATOM 0 HH21 ARG A 2 10.965 -7.063 -4.075 1.00 10.34 H new ATOM 0 HH22 ARG A 2 11.104 -8.453 -2.993 1.00 10.34 H new ATOM 32 N PRO A 3 4.825 -2.391 -1.445 1.00 20.22 N ATOM 33 CA PRO A 3 3.433 -1.932 -1.397 1.00 42.30 C ATOM 34 C PRO A 3 2.669 -2.520 -0.216 1.00 21.05 C ATOM 35 O PRO A 3 3.035 -3.570 0.313 1.00 31.45 O ATOM 36 CB PRO A 3 2.848 -2.437 -2.719 1.00 31.44 C ATOM 37 CG PRO A 3 3.689 -3.611 -3.082 1.00 73.22 C ATOM 38 CD PRO A 3 5.071 -3.303 -2.575 1.00 32.52 C ATOM 0 HA PRO A 3 3.364 -0.852 -1.270 1.00 42.30 H new ATOM 0 HB2 PRO A 3 1.801 -2.720 -2.606 1.00 31.44 H new ATOM 0 HB3 PRO A 3 2.889 -1.667 -3.490 1.00 31.44 H new ATOM 0 HG2 PRO A 3 3.302 -4.524 -2.629 1.00 73.22 H new ATOM 0 HG3 PRO A 3 3.695 -3.768 -4.161 1.00 73.22 H new ATOM 0 HD2 PRO A 3 5.593 -4.206 -2.257 1.00 32.52 H new ATOM 0 HD3 PRO A 3 5.686 -2.834 -3.343 1.00 32.52 H new ATOM 46 N CYS A 4 1.605 -1.836 0.193 1.00 53.14 N ATOM 47 CA CYS A 4 0.788 -2.291 1.312 1.00 22.10 C ATOM 48 C CYS A 4 -0.652 -2.537 0.870 1.00 22.23 C ATOM 49 O CYS A 4 -1.470 -1.617 0.845 1.00 2.21 O ATOM 50 CB CYS A 4 0.817 -1.261 2.442 1.00 73.30 C ATOM 51 SG CYS A 4 0.562 0.456 1.891 1.00 34.53 S ATOM 0 H CYS A 4 1.289 -0.965 -0.234 1.00 53.14 H new ATOM 0 HA CYS A 4 1.203 -3.231 1.675 1.00 22.10 H new ATOM 0 HB2 CYS A 4 0.047 -1.515 3.171 1.00 73.30 H new ATOM 0 HB3 CYS A 4 1.776 -1.328 2.955 1.00 73.30 H new ATOM 56 N TYR A 5 -0.954 -3.783 0.523 1.00 4.24 N ATOM 57 CA TYR A 5 -2.293 -4.149 0.079 1.00 53.40 C ATOM 58 C TYR A 5 -3.324 -3.868 1.168 1.00 30.54 C ATOM 59 O TYR A 5 -3.318 -4.501 2.225 1.00 25.32 O ATOM 60 CB TYR A 5 -2.338 -5.628 -0.311 1.00 62.11 C ATOM 61 CG TYR A 5 -1.386 -5.988 -1.430 1.00 14.04 C ATOM 62 CD1 TYR A 5 -0.068 -6.337 -1.162 1.00 41.03 C ATOM 63 CD2 TYR A 5 -1.805 -5.978 -2.754 1.00 21.12 C ATOM 64 CE1 TYR A 5 0.804 -6.666 -2.180 1.00 43.30 C ATOM 65 CE2 TYR A 5 -0.940 -6.307 -3.779 1.00 23.14 C ATOM 66 CZ TYR A 5 0.364 -6.649 -3.488 1.00 52.04 C ATOM 67 OH TYR A 5 1.229 -6.977 -4.506 1.00 24.24 O ATOM 0 H TYR A 5 -0.289 -4.557 0.541 1.00 4.24 H new ATOM 0 HA TYR A 5 -2.537 -3.542 -0.793 1.00 53.40 H new ATOM 0 HB2 TYR A 5 -2.102 -6.233 0.564 1.00 62.11 H new ATOM 0 HB3 TYR A 5 -3.354 -5.885 -0.612 1.00 62.11 H new ATOM 0 HD1 TYR A 5 0.280 -6.351 -0.140 1.00 41.03 H new ATOM 0 HD2 TYR A 5 -2.825 -5.708 -2.986 1.00 21.12 H new ATOM 0 HE1 TYR A 5 1.825 -6.935 -1.954 1.00 43.30 H new ATOM 0 HE2 TYR A 5 -1.283 -6.297 -4.803 1.00 23.14 H new ATOM 0 HH TYR A 5 0.761 -6.917 -5.365 1.00 24.24 H new ATOM 77 N THR A 6 -4.209 -2.912 0.904 1.00 43.34 N ATOM 78 CA THR A 6 -5.246 -2.545 1.860 1.00 31.24 C ATOM 79 C THR A 6 -6.367 -1.765 1.182 1.00 71.42 C ATOM 80 O THR A 6 -6.157 -1.126 0.151 1.00 31.15 O ATOM 81 CB THR A 6 -4.672 -1.700 3.014 1.00 14.40 C ATOM 82 OG1 THR A 6 -3.551 -0.938 2.552 1.00 55.14 O ATOM 83 CG2 THR A 6 -4.247 -2.586 4.174 1.00 52.05 C ATOM 0 H THR A 6 -4.228 -2.378 0.035 1.00 43.34 H new ATOM 0 HA THR A 6 -5.647 -3.474 2.265 1.00 31.24 H new ATOM 0 HB THR A 6 -5.452 -1.023 3.363 1.00 14.40 H new ATOM 0 HG1 THR A 6 -3.100 -0.523 3.317 1.00 55.14 H new ATOM 0 HG21 THR A 6 -3.845 -1.967 4.976 1.00 52.05 H new ATOM 0 HG22 THR A 6 -5.109 -3.142 4.542 1.00 52.05 H new ATOM 0 HG23 THR A 6 -3.481 -3.285 3.837 1.00 52.05 H new ATOM 91 N LEU A 7 -7.558 -1.822 1.768 1.00 74.41 N ATOM 92 CA LEU A 7 -8.714 -1.119 1.221 1.00 61.30 C ATOM 93 C LEU A 7 -8.413 0.365 1.041 1.00 1.55 C ATOM 94 O LEU A 7 -8.886 0.993 0.093 1.00 71.32 O ATOM 95 CB LEU A 7 -9.926 -1.298 2.138 1.00 65.03 C ATOM 96 CG LEU A 7 -10.692 -2.612 1.988 1.00 51.25 C ATOM 97 CD1 LEU A 7 -9.856 -3.779 2.487 1.00 73.14 C ATOM 98 CD2 LEU A 7 -12.017 -2.545 2.734 1.00 11.42 C ATOM 0 H LEU A 7 -7.749 -2.347 2.621 1.00 74.41 H new ATOM 0 HA LEU A 7 -8.939 -1.546 0.244 1.00 61.30 H new ATOM 0 HB2 LEU A 7 -9.590 -1.212 3.171 1.00 65.03 H new ATOM 0 HB3 LEU A 7 -10.617 -0.475 1.958 1.00 65.03 H new ATOM 0 HG LEU A 7 -10.901 -2.769 0.930 1.00 51.25 H new ATOM 0 HD11 LEU A 7 -10.419 -4.705 2.372 1.00 73.14 H new ATOM 0 HD12 LEU A 7 -8.934 -3.840 1.908 1.00 73.14 H new ATOM 0 HD13 LEU A 7 -9.614 -3.630 3.539 1.00 73.14 H new ATOM 0 HD21 LEU A 7 -12.549 -3.489 2.616 1.00 11.42 H new ATOM 0 HD22 LEU A 7 -11.830 -2.363 3.792 1.00 11.42 H new ATOM 0 HD23 LEU A 7 -12.622 -1.734 2.328 1.00 11.42 H new ATOM 110 N GLN A 8 -7.623 0.919 1.954 1.00 14.24 N ATOM 111 CA GLN A 8 -7.259 2.329 1.894 1.00 2.45 C ATOM 112 C GLN A 8 -6.348 2.607 0.702 1.00 54.31 C ATOM 113 O GLN A 8 -6.283 3.731 0.207 1.00 3.33 O ATOM 114 CB GLN A 8 -6.566 2.755 3.189 1.00 71.50 C ATOM 115 CG GLN A 8 -7.495 2.797 4.391 1.00 74.14 C ATOM 116 CD GLN A 8 -8.688 3.707 4.175 1.00 15.13 C ATOM 117 OE1 GLN A 8 -9.719 3.284 3.651 1.00 13.13 O ATOM 118 NE2 GLN A 8 -8.554 4.965 4.578 1.00 71.52 N ATOM 0 H GLN A 8 -7.223 0.413 2.744 1.00 14.24 H new ATOM 0 HA GLN A 8 -8.174 2.908 1.772 1.00 2.45 H new ATOM 0 HB2 GLN A 8 -5.748 2.066 3.397 1.00 71.50 H new ATOM 0 HB3 GLN A 8 -6.124 3.741 3.047 1.00 71.50 H new ATOM 0 HG2 GLN A 8 -7.847 1.789 4.609 1.00 74.14 H new ATOM 0 HG3 GLN A 8 -6.938 3.136 5.264 1.00 74.14 H new ATOM 0 HE21 GLN A 8 -7.682 5.273 5.007 1.00 71.52 H new ATOM 0 HE22 GLN A 8 -9.324 5.624 4.458 1.00 71.52 H new ATOM 127 N SER A 9 -5.647 1.573 0.246 1.00 20.11 N ATOM 128 CA SER A 9 -4.737 1.706 -0.885 1.00 32.21 C ATOM 129 C SER A 9 -3.572 2.628 -0.540 1.00 71.12 C ATOM 130 O SER A 9 -3.200 3.499 -1.326 1.00 74.30 O ATOM 131 CB SER A 9 -5.484 2.244 -2.107 1.00 21.23 C ATOM 132 OG SER A 9 -4.869 1.817 -3.310 1.00 61.22 O ATOM 0 H SER A 9 -5.692 0.634 0.643 1.00 20.11 H new ATOM 0 HA SER A 9 -4.339 0.718 -1.117 1.00 32.21 H new ATOM 0 HB2 SER A 9 -6.519 1.903 -2.083 1.00 21.23 H new ATOM 0 HB3 SER A 9 -5.506 3.333 -2.073 1.00 21.23 H new ATOM 0 HG SER A 9 -5.366 2.173 -4.076 1.00 61.22 H new ATOM 138 N CYS A 10 -2.999 2.429 0.643 1.00 64.23 N ATOM 139 CA CYS A 10 -1.876 3.242 1.096 1.00 43.43 C ATOM 140 C CYS A 10 -0.684 3.096 0.153 1.00 12.41 C ATOM 141 O CYS A 10 -0.520 2.067 -0.503 1.00 63.43 O ATOM 142 CB CYS A 10 -1.470 2.840 2.515 1.00 25.45 C ATOM 143 SG CYS A 10 -1.195 1.053 2.733 1.00 24.31 S ATOM 0 H CYS A 10 -3.294 1.712 1.305 1.00 64.23 H new ATOM 0 HA CYS A 10 -2.191 4.286 1.097 1.00 43.43 H new ATOM 0 HB2 CYS A 10 -0.558 3.372 2.785 1.00 25.45 H new ATOM 0 HB3 CYS A 10 -2.246 3.164 3.209 1.00 25.45 H new ATOM 148 N PHE A 11 0.144 4.133 0.090 1.00 53.31 N ATOM 149 CA PHE A 11 1.319 4.122 -0.772 1.00 42.42 C ATOM 150 C PHE A 11 2.352 3.118 -0.270 1.00 71.22 C ATOM 151 O PHE A 11 2.385 2.759 0.908 1.00 51.13 O ATOM 152 CB PHE A 11 1.940 5.518 -0.842 1.00 20.43 C ATOM 153 CG PHE A 11 1.236 6.441 -1.794 1.00 25.12 C ATOM 154 CD1 PHE A 11 1.551 6.438 -3.144 1.00 71.32 C ATOM 155 CD2 PHE A 11 0.259 7.312 -1.340 1.00 1.23 C ATOM 156 CE1 PHE A 11 0.905 7.286 -4.023 1.00 31.32 C ATOM 157 CE2 PHE A 11 -0.391 8.163 -2.215 1.00 52.44 C ATOM 158 CZ PHE A 11 -0.067 8.150 -3.557 1.00 50.31 C ATOM 0 H PHE A 11 0.023 4.992 0.626 1.00 53.31 H new ATOM 0 HA PHE A 11 1.003 3.823 -1.771 1.00 42.42 H new ATOM 0 HB2 PHE A 11 1.931 5.961 0.154 1.00 20.43 H new ATOM 0 HB3 PHE A 11 2.984 5.428 -1.142 1.00 20.43 H new ATOM 0 HD1 PHE A 11 2.310 5.765 -3.513 1.00 71.32 H new ATOM 0 HD2 PHE A 11 0.002 7.327 -0.291 1.00 1.23 H new ATOM 0 HE1 PHE A 11 1.159 7.273 -5.073 1.00 31.32 H new ATOM 0 HE2 PHE A 11 -1.151 8.837 -1.849 1.00 52.44 H new ATOM 0 HZ PHE A 11 -0.573 8.815 -4.242 1.00 50.31 H new ATOM 168 N PRO A 12 3.217 2.652 -1.183 1.00 1.41 N ATOM 169 CA PRO A 12 4.268 1.682 -0.857 1.00 33.15 C ATOM 170 C PRO A 12 5.363 2.287 0.015 1.00 32.40 C ATOM 171 O PRO A 12 5.674 3.473 -0.094 1.00 50.53 O ATOM 172 CB PRO A 12 4.829 1.294 -2.227 1.00 21.32 C ATOM 173 CG PRO A 12 4.534 2.463 -3.103 1.00 52.05 C ATOM 174 CD PRO A 12 3.236 3.037 -2.604 1.00 42.13 C ATOM 0 HA PRO A 12 3.882 0.838 -0.285 1.00 33.15 H new ATOM 0 HB2 PRO A 12 5.900 1.099 -2.175 1.00 21.32 H new ATOM 0 HB3 PRO A 12 4.357 0.387 -2.605 1.00 21.32 H new ATOM 0 HG2 PRO A 12 5.334 3.202 -3.050 1.00 52.05 H new ATOM 0 HG3 PRO A 12 4.450 2.158 -4.146 1.00 52.05 H new ATOM 0 HD2 PRO A 12 3.201 4.119 -2.728 1.00 42.13 H new ATOM 0 HD3 PRO A 12 2.382 2.627 -3.143 1.00 42.13 H new ATOM 182 N ASP A 13 5.944 1.463 0.881 1.00 20.14 N ATOM 183 CA ASP A 13 7.006 1.916 1.772 1.00 1.34 C ATOM 184 C ASP A 13 8.157 0.915 1.798 1.00 13.14 C ATOM 185 O ASP A 13 8.032 -0.176 2.355 1.00 13.40 O ATOM 186 CB ASP A 13 6.461 2.123 3.186 1.00 43.14 C ATOM 187 CG ASP A 13 5.653 3.398 3.314 1.00 10.44 C ATOM 188 OD1 ASP A 13 4.728 3.598 2.500 1.00 31.12 O ATOM 189 OD2 ASP A 13 5.945 4.198 4.228 1.00 31.50 O ATOM 0 H ASP A 13 5.697 0.479 0.985 1.00 20.14 H new ATOM 0 HA ASP A 13 7.383 2.866 1.394 1.00 1.34 H new ATOM 0 HB2 ASP A 13 5.837 1.272 3.460 1.00 43.14 H new ATOM 0 HB3 ASP A 13 7.291 2.150 3.892 1.00 43.14 H new