USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 GLY N :NH3+ -116:sc= 0.0975 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.364 8.478 -1.289 1.00 0.00 N ATOM 2 CA GLY A 1 -3.202 8.027 -2.106 1.00 0.00 C ATOM 3 C GLY A 1 -3.172 6.499 -2.154 1.00 0.00 C ATOM 4 O GLY A 1 -4.138 5.839 -1.823 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.028 9.005 -1.891 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.846 7.650 -0.884 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.030 9.094 -0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.275 8.431 -3.116 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.274 8.406 -1.678 1.00 0.00 H new ATOM 8 N CYS A 2 -2.073 5.932 -2.565 1.00 0.00 N ATOM 9 CA CYS A 2 -1.982 4.445 -2.634 1.00 0.00 C ATOM 10 C CYS A 2 -1.698 3.867 -1.245 1.00 0.00 C ATOM 11 O CYS A 2 -1.678 2.667 -1.054 1.00 0.00 O ATOM 12 CB CYS A 2 -0.816 4.167 -3.581 1.00 0.00 C ATOM 13 SG CYS A 2 -1.459 3.730 -5.217 1.00 0.00 S ATOM 0 H CYS A 2 -1.233 6.433 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.908 3.988 -2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.175 5.045 -3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.202 3.355 -3.191 1.00 0.00 H new ATOM 18 N CYS A 3 -1.479 4.712 -0.275 1.00 0.00 N ATOM 19 CA CYS A 3 -1.198 4.209 1.101 1.00 0.00 C ATOM 20 C CYS A 3 -2.508 4.026 1.872 1.00 0.00 C ATOM 21 O CYS A 3 -2.561 4.195 3.074 1.00 0.00 O ATOM 22 CB CYS A 3 -0.337 5.292 1.751 1.00 0.00 C ATOM 23 SG CYS A 3 1.056 4.521 2.613 1.00 0.00 S ATOM 0 H CYS A 3 -1.482 5.727 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.696 3.242 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.029 5.984 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.935 5.874 2.452 1.00 0.00 H new ATOM 28 N SER A 4 -3.566 3.684 1.188 1.00 0.00 N ATOM 29 CA SER A 4 -4.872 3.491 1.883 1.00 0.00 C ATOM 30 C SER A 4 -5.210 2.002 1.976 1.00 0.00 C ATOM 31 O SER A 4 -5.628 1.514 3.008 1.00 0.00 O ATOM 32 CB SER A 4 -5.894 4.220 1.015 1.00 0.00 C ATOM 33 OG SER A 4 -6.696 5.057 1.839 1.00 0.00 O ATOM 0 H SER A 4 -3.583 3.530 0.180 1.00 0.00 H new ATOM 0 HA SER A 4 -4.856 3.875 2.903 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.386 4.816 0.257 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.521 3.500 0.488 1.00 0.00 H new ATOM 0 HG SER A 4 -7.353 5.529 1.285 1.00 0.00 H new ATOM 39 N ASP A 5 -5.030 1.272 0.909 1.00 0.00 N ATOM 40 CA ASP A 5 -5.340 -0.188 0.949 1.00 0.00 C ATOM 41 C ASP A 5 -4.076 -1.022 0.747 1.00 0.00 C ATOM 42 O ASP A 5 -3.038 -0.512 0.378 1.00 0.00 O ATOM 43 CB ASP A 5 -6.341 -0.460 -0.184 1.00 0.00 C ATOM 44 CG ASP A 5 -6.150 0.540 -1.329 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.013 0.768 -1.707 1.00 0.00 O ATOM 46 OD2 ASP A 5 -7.146 1.061 -1.807 1.00 0.00 O ATOM 0 H ASP A 5 -4.684 1.620 0.015 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.755 -0.464 1.919 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.209 -1.476 -0.556 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.359 -0.391 0.199 1.00 0.00 H new ATOM 51 N PRO A 6 -4.227 -2.289 1.011 1.00 0.00 N ATOM 52 CA PRO A 6 -3.103 -3.249 0.881 1.00 0.00 C ATOM 53 C PRO A 6 -2.800 -3.532 -0.594 1.00 0.00 C ATOM 54 O PRO A 6 -1.811 -4.157 -0.924 1.00 0.00 O ATOM 55 CB PRO A 6 -3.634 -4.505 1.571 1.00 0.00 C ATOM 56 CG PRO A 6 -5.124 -4.398 1.476 1.00 0.00 C ATOM 57 CD PRO A 6 -5.463 -2.937 1.457 1.00 0.00 C ATOM 0 HA PRO A 6 -2.173 -2.881 1.315 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.271 -5.408 1.081 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.307 -4.553 2.610 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.488 -4.889 0.574 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.600 -4.893 2.323 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.290 -2.728 0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.764 -2.585 2.444 1.00 0.00 H new ATOM 65 N ARG A 7 -3.645 -3.086 -1.479 1.00 0.00 N ATOM 66 CA ARG A 7 -3.406 -3.340 -2.929 1.00 0.00 C ATOM 67 C ARG A 7 -2.291 -2.435 -3.460 1.00 0.00 C ATOM 68 O ARG A 7 -1.437 -2.864 -4.210 1.00 0.00 O ATOM 69 CB ARG A 7 -4.733 -3.010 -3.614 1.00 0.00 C ATOM 70 CG ARG A 7 -5.868 -3.770 -2.923 1.00 0.00 C ATOM 71 CD ARG A 7 -6.277 -4.968 -3.782 1.00 0.00 C ATOM 72 NE ARG A 7 -7.764 -4.909 -3.845 1.00 0.00 N ATOM 73 CZ ARG A 7 -8.410 -5.587 -4.756 1.00 0.00 C ATOM 74 NH1 ARG A 7 -7.756 -6.324 -5.613 1.00 0.00 N ATOM 75 NH2 ARG A 7 -9.712 -5.530 -4.808 1.00 0.00 N ATOM 0 H ARG A 7 -4.490 -2.557 -1.263 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.091 -4.367 -3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.920 -1.937 -3.570 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.688 -3.283 -4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.547 -4.108 -1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.722 -3.110 -2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.837 -4.908 -4.778 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.938 -5.905 -3.340 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.279 -4.338 -3.175 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.738 -6.372 -5.572 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.263 -6.852 -6.323 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.225 -4.957 -4.138 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.218 -6.059 -5.519 1.00 0.00 H new ATOM 89 N CYS A 8 -2.291 -1.185 -3.083 1.00 0.00 N ATOM 90 CA CYS A 8 -1.229 -0.259 -3.577 1.00 0.00 C ATOM 91 C CYS A 8 -0.265 0.108 -2.445 1.00 0.00 C ATOM 92 O CYS A 8 0.493 1.052 -2.548 1.00 0.00 O ATOM 93 CB CYS A 8 -1.978 0.981 -4.063 1.00 0.00 C ATOM 94 SG CYS A 8 -1.045 1.762 -5.402 1.00 0.00 S ATOM 0 H CYS A 8 -2.978 -0.765 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.629 -0.711 -4.366 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.973 0.705 -4.412 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.112 1.684 -3.241 1.00 0.00 H new ATOM 99 N ARG A 9 -0.284 -0.628 -1.369 1.00 0.00 N ATOM 100 CA ARG A 9 0.636 -0.310 -0.239 1.00 0.00 C ATOM 101 C ARG A 9 1.855 -1.234 -0.268 1.00 0.00 C ATOM 102 O ARG A 9 2.030 -2.074 0.593 1.00 0.00 O ATOM 103 CB ARG A 9 -0.187 -0.544 1.027 1.00 0.00 C ATOM 104 CG ARG A 9 -0.582 0.805 1.630 1.00 0.00 C ATOM 105 CD ARG A 9 -1.659 0.595 2.699 1.00 0.00 C ATOM 106 NE ARG A 9 -1.180 -0.558 3.511 1.00 0.00 N ATOM 107 CZ ARG A 9 -0.287 -0.381 4.447 1.00 0.00 C ATOM 108 NH1 ARG A 9 0.212 0.807 4.665 1.00 0.00 N ATOM 109 NH2 ARG A 9 0.113 -1.394 5.164 1.00 0.00 N ATOM 0 H ARG A 9 -0.893 -1.433 -1.222 1.00 0.00 H new ATOM 0 HA ARG A 9 1.013 0.711 -0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.079 -1.126 0.793 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.390 -1.123 1.748 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.291 1.288 2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.955 1.468 0.850 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.783 1.486 3.314 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.628 0.383 2.246 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.552 -1.491 3.335 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.096 1.601 4.103 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.909 0.941 5.397 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.272 -2.323 4.993 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.811 -1.257 5.896 1.00 0.00 H new ATOM 123 N TRP A 10 2.702 -1.083 -1.247 1.00 0.00 N ATOM 124 CA TRP A 10 3.913 -1.950 -1.325 1.00 0.00 C ATOM 125 C TRP A 10 5.027 -1.362 -0.454 1.00 0.00 C ATOM 126 O TRP A 10 5.345 -1.880 0.598 1.00 0.00 O ATOM 127 CB TRP A 10 4.321 -1.940 -2.800 1.00 0.00 C ATOM 128 CG TRP A 10 3.531 -2.967 -3.546 1.00 0.00 C ATOM 129 CD1 TRP A 10 2.362 -2.732 -4.185 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.831 -4.379 -3.745 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.925 -3.911 -4.763 1.00 0.00 N ATOM 132 CE2 TRP A 10 2.796 -4.954 -4.520 1.00 0.00 C ATOM 133 CE3 TRP A 10 4.888 -5.209 -3.332 1.00 0.00 C ATOM 134 CZ2 TRP A 10 2.810 -6.304 -4.873 1.00 0.00 C ATOM 135 CZ3 TRP A 10 4.906 -6.567 -3.687 1.00 0.00 C ATOM 136 CH2 TRP A 10 3.870 -7.114 -4.456 1.00 0.00 C ATOM 0 H TRP A 10 2.609 -0.398 -1.997 1.00 0.00 H new ATOM 0 HA TRP A 10 3.723 -2.962 -0.968 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.149 -0.953 -3.229 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.387 -2.147 -2.894 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.853 -1.781 -4.236 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.064 -3.999 -5.303 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.691 -4.799 -2.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.008 -6.720 -5.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.724 -7.195 -3.365 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.891 -8.160 -4.726 1.00 0.00 H new ATOM 147 N ARG A 11 5.617 -0.279 -0.883 1.00 0.00 N ATOM 148 CA ARG A 11 6.705 0.347 -0.077 1.00 0.00 C ATOM 149 C ARG A 11 6.113 1.375 0.892 1.00 0.00 C ATOM 150 O ARG A 11 6.788 2.281 1.340 1.00 0.00 O ATOM 151 CB ARG A 11 7.610 1.037 -1.100 1.00 0.00 C ATOM 152 CG ARG A 11 8.077 0.015 -2.140 1.00 0.00 C ATOM 153 CD ARG A 11 7.839 0.573 -3.545 1.00 0.00 C ATOM 154 NE ARG A 11 7.016 -0.460 -4.232 1.00 0.00 N ATOM 155 CZ ARG A 11 6.627 -0.275 -5.466 1.00 0.00 C ATOM 156 NH1 ARG A 11 6.959 0.814 -6.104 1.00 0.00 N ATOM 157 NH2 ARG A 11 5.903 -1.184 -6.061 1.00 0.00 N ATOM 0 H ARG A 11 5.393 0.199 -1.756 1.00 0.00 H new ATOM 0 HA ARG A 11 7.250 -0.383 0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.071 1.849 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.470 1.481 -0.599 1.00 0.00 H new ATOM 0 HG2 ARG A 11 9.135 -0.206 -1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.536 -0.923 -2.013 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.320 1.531 -3.507 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.780 0.741 -4.068 1.00 0.00 H new ATOM 0 HE ARG A 11 6.755 -1.314 -3.739 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.524 1.525 -5.640 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.653 0.954 -7.067 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.643 -2.035 -5.563 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.598 -1.043 -7.024 1.00 0.00 H new ATOM 171 N CYS A 12 4.855 1.243 1.217 1.00 0.00 N ATOM 172 CA CYS A 12 4.220 2.213 2.154 1.00 0.00 C ATOM 173 C CYS A 12 4.527 1.833 3.605 1.00 0.00 C ATOM 174 O CYS A 12 4.726 2.683 4.450 1.00 0.00 O ATOM 175 CB CYS A 12 2.719 2.105 1.877 1.00 0.00 C ATOM 176 SG CYS A 12 2.129 3.649 1.140 1.00 0.00 S ATOM 0 H CYS A 12 4.240 0.505 0.874 1.00 0.00 H new ATOM 0 HA CYS A 12 4.591 3.228 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.522 1.270 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.181 1.903 2.803 1.00 0.00 H new ATOM 181 N ARG A 13 4.565 0.563 3.903 1.00 0.00 N ATOM 182 CA ARG A 13 4.858 0.133 5.300 1.00 0.00 C ATOM 183 C ARG A 13 4.067 0.989 6.294 1.00 0.00 C ATOM 184 O ARG A 13 3.070 0.561 6.841 1.00 0.00 O ATOM 185 CB ARG A 13 6.360 0.353 5.479 1.00 0.00 C ATOM 186 CG ARG A 13 7.127 -0.605 4.567 1.00 0.00 C ATOM 187 CD ARG A 13 6.645 -2.037 4.809 1.00 0.00 C ATOM 188 NE ARG A 13 7.818 -2.897 4.493 1.00 0.00 N ATOM 189 CZ ARG A 13 7.650 -4.168 4.234 1.00 0.00 C ATOM 190 NH1 ARG A 13 6.453 -4.688 4.247 1.00 0.00 N ATOM 191 NH2 ARG A 13 8.683 -4.918 3.960 1.00 0.00 N ATOM 0 H ARG A 13 4.406 -0.195 3.240 1.00 0.00 H new ATOM 0 HA ARG A 13 4.576 -0.904 5.479 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.618 1.385 5.240 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.642 0.186 6.519 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.975 -0.330 3.523 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.197 -0.532 4.763 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.321 -2.175 5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.794 -2.280 4.172 1.00 0.00 H new ATOM 0 HE ARG A 13 8.755 -2.494 4.478 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.645 -4.103 4.460 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.325 -5.680 4.045 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.619 -4.513 3.948 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.554 -5.909 3.758 1.00 0.00 H new TER 205 ARG A 13