USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 110 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 H1 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 THR OG1 : rot -68:sc= 1.27 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.27 USER MOD Single : A 6 THR OG1 : rot 137:sc= 0.101 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.46 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.571 -2.038 -1.637 1.00 31.43 N ATOM 2 CA GLY A 1 -11.576 -2.829 -0.421 1.00 13.31 C ATOM 3 C GLY A 1 -10.432 -3.822 -0.370 1.00 72.51 C ATOM 4 O GLY A 1 -10.631 -4.992 -0.046 1.00 71.14 O ATOM 0 H2 GLY A 1 -12.372 -1.375 -1.623 1.00 31.43 H new ATOM 0 HA2 GLY A 1 -11.515 -2.165 0.441 1.00 13.31 H new ATOM 0 HA3 GLY A 1 -12.522 -3.365 -0.344 1.00 13.31 H new ATOM 8 N ASP A 2 -9.231 -3.355 -0.694 1.00 70.23 N ATOM 9 CA ASP A 2 -8.050 -4.210 -0.684 1.00 53.35 C ATOM 10 C ASP A 2 -6.778 -3.379 -0.547 1.00 11.40 C ATOM 11 O ASP A 2 -6.768 -2.186 -0.854 1.00 21.04 O ATOM 12 CB ASP A 2 -7.992 -5.049 -1.960 1.00 11.33 C ATOM 13 CG ASP A 2 -8.962 -6.214 -1.933 1.00 13.31 C ATOM 14 OD1 ASP A 2 -8.640 -7.240 -1.299 1.00 65.45 O ATOM 15 OD2 ASP A 2 -10.044 -6.099 -2.546 1.00 20.14 O ATOM 0 H ASP A 2 -9.050 -2.389 -0.967 1.00 70.23 H new ATOM 0 HA ASP A 2 -8.121 -4.876 0.176 1.00 53.35 H new ATOM 0 HB2 ASP A 2 -8.214 -4.415 -2.818 1.00 11.33 H new ATOM 0 HB3 ASP A 2 -6.979 -5.427 -2.097 1.00 11.33 H new ATOM 20 N CYS A 3 -5.708 -4.016 -0.086 1.00 64.21 N ATOM 21 CA CYS A 3 -4.430 -3.337 0.093 1.00 34.42 C ATOM 22 C CYS A 3 -3.307 -4.097 -0.606 1.00 74.14 C ATOM 23 O CYS A 3 -3.503 -5.214 -1.083 1.00 42.42 O ATOM 24 CB CYS A 3 -4.111 -3.188 1.582 1.00 43.22 C ATOM 25 SG CYS A 3 -5.502 -2.569 2.582 1.00 70.32 S ATOM 0 H CYS A 3 -5.700 -5.003 0.171 1.00 64.21 H new ATOM 0 HA CYS A 3 -4.508 -2.347 -0.355 1.00 34.42 H new ATOM 0 HB2 CYS A 3 -3.798 -4.156 1.974 1.00 43.22 H new ATOM 0 HB3 CYS A 3 -3.266 -2.509 1.695 1.00 43.22 H new ATOM 30 N TYR A 4 -2.130 -3.483 -0.662 1.00 73.02 N ATOM 31 CA TYR A 4 -0.976 -4.101 -1.304 1.00 51.02 C ATOM 32 C TYR A 4 0.316 -3.712 -0.591 1.00 23.02 C ATOM 33 O TYR A 4 0.398 -2.657 0.037 1.00 20.14 O ATOM 34 CB TYR A 4 -0.905 -3.689 -2.775 1.00 4.25 C ATOM 35 CG TYR A 4 -1.050 -2.201 -2.996 1.00 22.31 C ATOM 36 CD1 TYR A 4 -2.305 -1.606 -3.054 1.00 42.40 C ATOM 37 CD2 TYR A 4 0.067 -1.388 -3.146 1.00 65.34 C ATOM 38 CE1 TYR A 4 -2.442 -0.247 -3.257 1.00 44.45 C ATOM 39 CE2 TYR A 4 -0.061 -0.028 -3.347 1.00 53.05 C ATOM 40 CZ TYR A 4 -1.318 0.538 -3.401 1.00 10.41 C ATOM 41 OH TYR A 4 -1.451 1.893 -3.602 1.00 60.13 O ATOM 0 H TYR A 4 -1.950 -2.558 -0.271 1.00 73.02 H new ATOM 0 HA TYR A 4 -1.092 -5.183 -1.242 1.00 51.02 H new ATOM 0 HB2 TYR A 4 0.048 -4.018 -3.190 1.00 4.25 H new ATOM 0 HB3 TYR A 4 -1.689 -4.208 -3.327 1.00 4.25 H new ATOM 0 HD1 TYR A 4 -3.188 -2.217 -2.938 1.00 42.40 H new ATOM 0 HD2 TYR A 4 1.053 -1.828 -3.105 1.00 65.34 H new ATOM 0 HE1 TYR A 4 -3.425 0.199 -3.303 1.00 44.45 H new ATOM 0 HE2 TYR A 4 0.818 0.589 -3.461 1.00 53.05 H new ATOM 0 HH TYR A 4 -0.563 2.300 -3.683 1.00 60.13 H new ATOM 51 N TRP A 5 1.322 -4.572 -0.695 1.00 10.14 N ATOM 52 CA TRP A 5 2.612 -4.320 -0.062 1.00 22.42 C ATOM 53 C TRP A 5 3.529 -3.530 -0.990 1.00 12.34 C ATOM 54 O TRP A 5 3.499 -3.708 -2.208 1.00 32.22 O ATOM 55 CB TRP A 5 3.278 -5.640 0.330 1.00 72.32 C ATOM 56 CG TRP A 5 4.751 -5.512 0.574 1.00 21.53 C ATOM 57 CD1 TRP A 5 5.756 -6.030 -0.192 1.00 63.01 C ATOM 58 CD2 TRP A 5 5.385 -4.824 1.658 1.00 54.24 C ATOM 59 NE1 TRP A 5 6.976 -5.705 0.351 1.00 4.30 N ATOM 60 CE2 TRP A 5 6.775 -4.965 1.485 1.00 72.44 C ATOM 61 CE3 TRP A 5 4.913 -4.100 2.756 1.00 41.55 C ATOM 62 CZ2 TRP A 5 7.695 -4.410 2.371 1.00 50.33 C ATOM 63 CZ3 TRP A 5 5.826 -3.550 3.634 1.00 22.03 C ATOM 64 CH2 TRP A 5 7.205 -3.707 3.437 1.00 63.34 C ATOM 0 H TRP A 5 1.270 -5.450 -1.211 1.00 10.14 H new ATOM 0 HA TRP A 5 2.438 -3.728 0.837 1.00 22.42 H new ATOM 0 HB2 TRP A 5 2.800 -6.027 1.230 1.00 72.32 H new ATOM 0 HB3 TRP A 5 3.110 -6.372 -0.460 1.00 72.32 H new ATOM 0 HD1 TRP A 5 5.613 -6.610 -1.092 1.00 63.01 H new ATOM 0 HE1 TRP A 5 7.884 -5.972 -0.029 1.00 4.30 H new ATOM 0 HE3 TRP A 5 3.852 -3.973 2.915 1.00 41.55 H new ATOM 0 HZ2 TRP A 5 8.758 -4.530 2.222 1.00 50.33 H new ATOM 0 HZ3 TRP A 5 5.472 -2.990 4.487 1.00 22.03 H new ATOM 0 HH2 TRP A 5 7.894 -3.264 4.141 1.00 63.34 H new ATOM 75 N THR A 6 4.344 -2.656 -0.407 1.00 53.00 N ATOM 76 CA THR A 6 5.268 -1.838 -1.182 1.00 2.05 C ATOM 77 C THR A 6 6.572 -1.614 -0.424 1.00 71.20 C ATOM 78 O THR A 6 6.601 -1.660 0.805 1.00 33.40 O ATOM 79 CB THR A 6 4.650 -0.471 -1.534 1.00 65.33 C ATOM 80 OG1 THR A 6 4.319 0.239 -0.335 1.00 15.35 O ATOM 81 CG2 THR A 6 3.404 -0.645 -2.388 1.00 72.50 C ATOM 0 H THR A 6 4.383 -2.497 0.600 1.00 53.00 H new ATOM 0 HA THR A 6 5.475 -2.382 -2.103 1.00 2.05 H new ATOM 0 HB THR A 6 5.383 0.100 -2.103 1.00 65.33 H new ATOM 0 HG1 THR A 6 4.585 1.178 -0.427 1.00 15.35 H new ATOM 0 HG21 THR A 6 2.985 0.333 -2.624 1.00 72.50 H new ATOM 0 HG22 THR A 6 3.665 -1.160 -3.312 1.00 72.50 H new ATOM 0 HG23 THR A 6 2.667 -1.233 -1.841 1.00 72.50 H new ATOM 89 N SER A 7 7.648 -1.372 -1.167 1.00 72.34 N ATOM 90 CA SER A 7 8.956 -1.144 -0.564 1.00 74.01 C ATOM 91 C SER A 7 9.051 0.266 0.011 1.00 72.33 C ATOM 92 O SER A 7 9.216 0.448 1.218 1.00 63.11 O ATOM 93 CB SER A 7 10.062 -1.360 -1.598 1.00 10.34 C ATOM 94 OG SER A 7 11.255 -1.812 -0.982 1.00 61.53 O ATOM 0 H SER A 7 7.640 -1.329 -2.186 1.00 72.34 H new ATOM 0 HA SER A 7 9.083 -1.859 0.249 1.00 74.01 H new ATOM 0 HB2 SER A 7 9.734 -2.088 -2.340 1.00 10.34 H new ATOM 0 HB3 SER A 7 10.254 -0.428 -2.130 1.00 10.34 H new ATOM 0 HG SER A 7 11.946 -1.944 -1.664 1.00 61.53 H new ATOM 100 N THR A 8 8.944 1.263 -0.861 1.00 42.50 N ATOM 101 CA THR A 8 9.018 2.657 -0.443 1.00 64.43 C ATOM 102 C THR A 8 7.804 3.046 0.392 1.00 54.03 C ATOM 103 O THR A 8 6.722 2.473 0.261 1.00 70.32 O ATOM 104 CB THR A 8 9.119 3.603 -1.654 1.00 71.45 C ATOM 105 OG1 THR A 8 7.971 3.444 -2.496 1.00 74.44 O ATOM 106 CG2 THR A 8 10.383 3.325 -2.454 1.00 33.40 C ATOM 0 H THR A 8 8.806 1.131 -1.863 1.00 42.50 H new ATOM 0 HA THR A 8 9.919 2.757 0.162 1.00 64.43 H new ATOM 0 HB THR A 8 9.160 4.628 -1.285 1.00 71.45 H new ATOM 0 HG1 THR A 8 8.041 4.050 -3.263 1.00 74.44 H new ATOM 0 HG21 THR A 8 10.432 4.005 -3.304 1.00 33.40 H new ATOM 0 HG22 THR A 8 11.256 3.474 -1.819 1.00 33.40 H new ATOM 0 HG23 THR A 8 10.367 2.296 -2.813 1.00 33.40 H new ATOM 114 N PRO A 9 7.984 4.043 1.272 1.00 55.22 N ATOM 115 CA PRO A 9 6.912 4.531 2.145 1.00 12.54 C ATOM 116 C PRO A 9 5.830 5.277 1.372 1.00 42.40 C ATOM 117 O PRO A 9 6.108 6.056 0.461 1.00 22.21 O ATOM 118 CB PRO A 9 7.639 5.482 3.100 1.00 73.14 C ATOM 119 CG PRO A 9 8.841 5.932 2.345 1.00 11.22 C ATOM 120 CD PRO A 9 9.247 4.770 1.481 1.00 54.32 C ATOM 0 HA PRO A 9 6.391 3.716 2.647 1.00 12.54 H new ATOM 0 HB2 PRO A 9 7.006 6.326 3.376 1.00 73.14 H new ATOM 0 HB3 PRO A 9 7.919 4.977 4.025 1.00 73.14 H new ATOM 0 HG2 PRO A 9 8.615 6.809 1.738 1.00 11.22 H new ATOM 0 HG3 PRO A 9 9.646 6.213 3.024 1.00 11.22 H new ATOM 0 HD2 PRO A 9 9.680 5.103 0.538 1.00 54.32 H new ATOM 0 HD3 PRO A 9 9.994 4.146 1.972 1.00 54.32 H new ATOM 128 N PRO A 10 4.563 5.035 1.743 1.00 3.54 N ATOM 129 CA PRO A 10 4.219 4.109 2.826 1.00 4.41 C ATOM 130 C PRO A 10 4.492 2.655 2.454 1.00 44.13 C ATOM 131 O PRO A 10 4.239 2.235 1.325 1.00 51.43 O ATOM 132 CB PRO A 10 2.719 4.337 3.025 1.00 33.31 C ATOM 133 CG PRO A 10 2.235 4.845 1.710 1.00 24.53 C ATOM 134 CD PRO A 10 3.371 5.646 1.133 1.00 43.24 C ATOM 0 HA PRO A 10 4.814 4.290 3.721 1.00 4.41 H new ATOM 0 HB2 PRO A 10 2.212 3.413 3.304 1.00 33.31 H new ATOM 0 HB3 PRO A 10 2.530 5.057 3.821 1.00 33.31 H new ATOM 0 HG2 PRO A 10 1.963 4.022 1.050 1.00 24.53 H new ATOM 0 HG3 PRO A 10 1.345 5.462 1.833 1.00 24.53 H new ATOM 0 HD2 PRO A 10 3.398 5.580 0.045 1.00 43.24 H new ATOM 0 HD3 PRO A 10 3.287 6.703 1.386 1.00 43.24 H new ATOM 142 N PHE A 11 5.010 1.891 3.412 1.00 15.42 N ATOM 143 CA PHE A 11 5.317 0.485 3.184 1.00 43.50 C ATOM 144 C PHE A 11 4.054 -0.300 2.838 1.00 73.10 C ATOM 145 O PHE A 11 4.106 -1.291 2.110 1.00 55.42 O ATOM 146 CB PHE A 11 5.982 -0.121 4.422 1.00 60.40 C ATOM 147 CG PHE A 11 7.080 0.733 4.990 1.00 60.23 C ATOM 148 CD1 PHE A 11 8.015 1.328 4.157 1.00 75.25 C ATOM 149 CD2 PHE A 11 7.176 0.942 6.356 1.00 23.12 C ATOM 150 CE1 PHE A 11 9.025 2.113 4.678 1.00 73.50 C ATOM 151 CE2 PHE A 11 8.185 1.728 6.882 1.00 42.55 C ATOM 152 CZ PHE A 11 9.110 2.314 6.042 1.00 34.03 C ATOM 0 H PHE A 11 5.225 2.223 4.352 1.00 15.42 H new ATOM 0 HA PHE A 11 6.005 0.422 2.341 1.00 43.50 H new ATOM 0 HB2 PHE A 11 5.225 -0.283 5.189 1.00 60.40 H new ATOM 0 HB3 PHE A 11 6.389 -1.099 4.164 1.00 60.40 H new ATOM 0 HD1 PHE A 11 7.953 1.176 3.090 1.00 75.25 H new ATOM 0 HD2 PHE A 11 6.455 0.486 7.018 1.00 23.12 H new ATOM 0 HE1 PHE A 11 9.748 2.570 4.019 1.00 73.50 H new ATOM 0 HE2 PHE A 11 8.249 1.883 7.949 1.00 42.55 H new ATOM 0 HZ PHE A 11 9.899 2.928 6.450 1.00 34.03 H new ATOM 162 N PHE A 12 2.922 0.153 3.364 1.00 54.14 N ATOM 163 CA PHE A 12 1.645 -0.506 3.114 1.00 11.42 C ATOM 164 C PHE A 12 0.585 0.506 2.688 1.00 41.04 C ATOM 165 O PHE A 12 0.363 1.511 3.364 1.00 73.23 O ATOM 166 CB PHE A 12 1.179 -1.256 4.363 1.00 71.40 C ATOM 167 CG PHE A 12 0.198 -2.355 4.072 1.00 14.51 C ATOM 168 CD1 PHE A 12 0.627 -3.564 3.549 1.00 41.24 C ATOM 169 CD2 PHE A 12 -1.154 -2.179 4.321 1.00 34.14 C ATOM 170 CE1 PHE A 12 -0.274 -4.577 3.280 1.00 2.30 C ATOM 171 CE2 PHE A 12 -2.060 -3.188 4.053 1.00 45.44 C ATOM 172 CZ PHE A 12 -1.619 -4.390 3.533 1.00 73.44 C ATOM 0 H PHE A 12 2.862 0.974 3.966 1.00 54.14 H new ATOM 0 HA PHE A 12 1.787 -1.221 2.303 1.00 11.42 H new ATOM 0 HB2 PHE A 12 2.047 -1.679 4.868 1.00 71.40 H new ATOM 0 HB3 PHE A 12 0.723 -0.547 5.054 1.00 71.40 H new ATOM 0 HD1 PHE A 12 1.677 -3.717 3.349 1.00 41.24 H new ATOM 0 HD2 PHE A 12 -1.504 -1.242 4.729 1.00 34.14 H new ATOM 0 HE1 PHE A 12 0.074 -5.515 2.872 1.00 2.30 H new ATOM 0 HE2 PHE A 12 -3.111 -3.037 4.250 1.00 45.44 H new ATOM 0 HZ PHE A 12 -2.324 -5.181 3.325 1.00 73.44 H new ATOM 182 N THR A 13 -0.068 0.233 1.563 1.00 73.52 N ATOM 183 CA THR A 13 -1.103 1.120 1.046 1.00 51.14 C ATOM 184 C THR A 13 -2.408 0.366 0.819 1.00 14.01 C ATOM 185 O THR A 13 -2.404 -0.801 0.427 1.00 22.21 O ATOM 186 CB THR A 13 -0.669 1.781 -0.275 1.00 2.11 C ATOM 187 OG1 THR A 13 0.514 2.560 -0.067 1.00 34.43 O ATOM 188 CG2 THR A 13 -1.775 2.667 -0.827 1.00 53.15 C ATOM 0 H THR A 13 0.101 -0.595 0.992 1.00 73.52 H new ATOM 0 HA THR A 13 -1.259 1.895 1.796 1.00 51.14 H new ATOM 0 HB THR A 13 -0.462 0.993 -0.999 1.00 2.11 H new ATOM 0 HG1 THR A 13 0.785 2.976 -0.912 1.00 34.43 H new ATOM 0 HG21 THR A 13 -1.444 3.123 -1.760 1.00 53.15 H new ATOM 0 HG22 THR A 13 -2.665 2.065 -1.012 1.00 53.15 H new ATOM 0 HG23 THR A 13 -2.010 3.449 -0.105 1.00 53.15 H new ATOM 196 N CYS A 14 -3.527 1.041 1.066 1.00 71.52 N ATOM 197 CA CYS A 14 -4.840 0.436 0.888 1.00 52.33 C ATOM 198 C CYS A 14 -5.655 1.199 -0.152 1.00 22.33 C ATOM 199 O CYS A 14 -5.259 2.276 -0.600 1.00 12.03 O ATOM 200 CB CYS A 14 -5.595 0.404 2.219 1.00 70.00 C ATOM 201 SG CYS A 14 -4.962 -0.827 3.403 1.00 64.22 S ATOM 0 H CYS A 14 -3.549 2.008 1.390 1.00 71.52 H new ATOM 0 HA CYS A 14 -4.696 -0.585 0.534 1.00 52.33 H new ATOM 0 HB2 CYS A 14 -5.545 1.392 2.677 1.00 70.00 H new ATOM 0 HB3 CYS A 14 -6.647 0.196 2.023 1.00 70.00 H new ATOM 206 N THR A 15 -6.796 0.633 -0.534 1.00 32.23 N ATOM 207 CA THR A 15 -7.666 1.260 -1.522 1.00 41.53 C ATOM 208 C THR A 15 -9.104 1.335 -1.019 1.00 4.15 C ATOM 209 O THR A 15 -9.542 0.530 -0.198 1.00 41.32 O ATOM 210 CB THR A 15 -7.640 0.494 -2.858 1.00 53.43 C ATOM 211 OG1 THR A 15 -8.081 -0.854 -2.658 1.00 10.03 O ATOM 212 CG2 THR A 15 -6.241 0.493 -3.455 1.00 71.43 C ATOM 0 H THR A 15 -7.139 -0.258 -0.174 1.00 32.23 H new ATOM 0 HA THR A 15 -7.288 2.269 -1.683 1.00 41.53 H new ATOM 0 HB THR A 15 -8.313 0.997 -3.553 1.00 53.43 H new ATOM 0 HG1 THR A 15 -7.416 -1.340 -2.128 1.00 10.03 H new ATOM 0 HG21 THR A 15 -6.248 -0.054 -4.398 1.00 71.43 H new ATOM 0 HG22 THR A 15 -5.921 1.520 -3.633 1.00 71.43 H new ATOM 0 HG23 THR A 15 -5.550 0.013 -2.762 1.00 71.43 H new ATOM 220 N PRO A 16 -9.856 2.323 -1.524 1.00 72.43 N ATOM 221 CA PRO A 16 -11.257 2.526 -1.140 1.00 24.12 C ATOM 222 C PRO A 16 -12.169 1.427 -1.675 1.00 75.24 C ATOM 223 O PRO A 16 -13.297 1.264 -1.211 1.00 73.24 O ATOM 224 CB PRO A 16 -11.609 3.871 -1.780 1.00 12.05 C ATOM 225 CG PRO A 16 -10.671 4.000 -2.931 1.00 32.24 C ATOM 226 CD PRO A 16 -9.399 3.319 -2.506 1.00 31.44 C ATOM 0 HA PRO A 16 -11.390 2.505 -0.058 1.00 24.12 H new ATOM 0 HB2 PRO A 16 -12.647 3.892 -2.111 1.00 12.05 H new ATOM 0 HB3 PRO A 16 -11.483 4.691 -1.073 1.00 12.05 H new ATOM 0 HG2 PRO A 16 -11.084 3.533 -3.825 1.00 32.24 H new ATOM 0 HG3 PRO A 16 -10.491 5.048 -3.173 1.00 32.24 H new ATOM 0 HD2 PRO A 16 -8.894 2.849 -3.350 1.00 31.44 H new ATOM 0 HD3 PRO A 16 -8.694 4.024 -2.065 1.00 31.44 H new ATOM 234 N ASP A 17 -11.673 0.677 -2.652 1.00 23.02 N ATOM 235 CA ASP A 17 -12.443 -0.408 -3.249 1.00 30.23 C ATOM 236 C ASP A 17 -12.652 -1.541 -2.249 1.00 61.52 C ATOM 237 O ASP A 17 -13.752 -2.081 -2.128 1.00 14.54 O ATOM 238 CB ASP A 17 -11.736 -0.938 -4.497 1.00 3.34 C ATOM 239 CG ASP A 17 -11.956 -0.052 -5.707 1.00 15.14 C ATOM 240 OD1 ASP A 17 -11.894 1.187 -5.555 1.00 1.13 O ATOM 241 OD2 ASP A 17 -12.189 -0.596 -6.807 1.00 51.43 O ATOM 0 H ASP A 17 -10.741 0.800 -3.048 1.00 23.02 H new ATOM 0 HA ASP A 17 -13.418 -0.013 -3.533 1.00 30.23 H new ATOM 0 HB2 ASP A 17 -10.667 -1.019 -4.299 1.00 3.34 H new ATOM 0 HB3 ASP A 17 -12.096 -1.943 -4.716 1.00 3.34 H new TER 246 ASP A 17