USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0768 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.291 8.714 0.184 1.00 0.00 N ATOM 2 CA GLY A 1 -4.333 8.553 -1.296 1.00 0.00 C ATOM 3 C GLY A 1 -4.280 7.068 -1.651 1.00 0.00 C ATOM 4 O GLY A 1 -5.179 6.311 -1.340 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.327 9.725 0.424 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.106 8.228 0.609 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.410 8.302 0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.243 9.000 -1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.493 9.077 -1.753 1.00 0.00 H new ATOM 8 N CYS A 2 -3.232 6.643 -2.302 1.00 0.00 N ATOM 9 CA CYS A 2 -3.121 5.205 -2.679 1.00 0.00 C ATOM 10 C CYS A 2 -2.476 4.406 -1.544 1.00 0.00 C ATOM 11 O CYS A 2 -2.844 3.281 -1.286 1.00 0.00 O ATOM 12 CB CYS A 2 -2.228 5.188 -3.921 1.00 0.00 C ATOM 13 SG CYS A 2 -2.529 3.669 -4.861 1.00 0.00 S ATOM 0 H CYS A 2 -2.448 7.229 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.095 4.754 -2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.434 6.060 -4.542 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.179 5.246 -3.629 1.00 0.00 H new ATOM 18 N CYS A 3 -1.515 4.978 -0.870 1.00 0.00 N ATOM 19 CA CYS A 3 -0.838 4.250 0.244 1.00 0.00 C ATOM 20 C CYS A 3 -1.821 3.973 1.387 1.00 0.00 C ATOM 21 O CYS A 3 -1.620 4.391 2.509 1.00 0.00 O ATOM 22 CB CYS A 3 0.277 5.186 0.711 1.00 0.00 C ATOM 23 SG CYS A 3 1.810 4.777 -0.160 1.00 0.00 S ATOM 0 H CYS A 3 -1.168 5.921 -1.043 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.453 3.282 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.001 6.223 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.421 5.090 1.787 1.00 0.00 H new ATOM 28 N SER A 4 -2.879 3.266 1.104 1.00 0.00 N ATOM 29 CA SER A 4 -3.879 2.949 2.162 1.00 0.00 C ATOM 30 C SER A 4 -4.401 1.520 1.975 1.00 0.00 C ATOM 31 O SER A 4 -4.250 0.676 2.836 1.00 0.00 O ATOM 32 CB SER A 4 -5.005 3.962 1.961 1.00 0.00 C ATOM 33 OG SER A 4 -4.456 5.273 1.914 1.00 0.00 O ATOM 0 H SER A 4 -3.095 2.892 0.180 1.00 0.00 H new ATOM 0 HA SER A 4 -3.456 3.008 3.165 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.542 3.747 1.037 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.727 3.887 2.774 1.00 0.00 H new ATOM 0 HG SER A 4 -5.176 5.925 1.784 1.00 0.00 H new ATOM 39 N ASP A 5 -5.013 1.246 0.855 1.00 0.00 N ATOM 40 CA ASP A 5 -5.545 -0.132 0.611 1.00 0.00 C ATOM 41 C ASP A 5 -4.426 -1.167 0.723 1.00 0.00 C ATOM 42 O ASP A 5 -3.279 -0.826 0.938 1.00 0.00 O ATOM 43 CB ASP A 5 -6.129 -0.132 -0.812 1.00 0.00 C ATOM 44 CG ASP A 5 -5.317 0.781 -1.735 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.112 0.853 -1.555 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.914 1.394 -2.605 1.00 0.00 O ATOM 0 H ASP A 5 -5.169 1.912 0.099 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.303 -0.393 1.349 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.132 -1.147 -1.208 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.166 0.202 -0.784 1.00 0.00 H new ATOM 51 N PRO A 6 -4.810 -2.404 0.581 1.00 0.00 N ATOM 52 CA PRO A 6 -3.859 -3.523 0.673 1.00 0.00 C ATOM 53 C PRO A 6 -3.296 -3.863 -0.712 1.00 0.00 C ATOM 54 O PRO A 6 -2.756 -4.930 -0.928 1.00 0.00 O ATOM 55 CB PRO A 6 -4.730 -4.657 1.205 1.00 0.00 C ATOM 56 CG PRO A 6 -6.141 -4.315 0.801 1.00 0.00 C ATOM 57 CD PRO A 6 -6.165 -2.885 0.327 1.00 0.00 C ATOM 0 HA PRO A 6 -2.993 -3.315 1.302 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.424 -5.615 0.785 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.643 -4.742 2.288 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.482 -4.983 0.010 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.820 -4.447 1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.420 -2.820 -0.731 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.905 -2.297 0.870 1.00 0.00 H new ATOM 65 N ARG A 7 -3.421 -2.965 -1.653 1.00 0.00 N ATOM 66 CA ARG A 7 -2.892 -3.241 -3.020 1.00 0.00 C ATOM 67 C ARG A 7 -1.912 -2.142 -3.441 1.00 0.00 C ATOM 68 O ARG A 7 -1.241 -2.246 -4.448 1.00 0.00 O ATOM 69 CB ARG A 7 -4.120 -3.240 -3.935 1.00 0.00 C ATOM 70 CG ARG A 7 -5.260 -4.013 -3.269 1.00 0.00 C ATOM 71 CD ARG A 7 -6.455 -4.083 -4.222 1.00 0.00 C ATOM 72 NE ARG A 7 -7.170 -5.335 -3.850 1.00 0.00 N ATOM 73 CZ ARG A 7 -8.019 -5.879 -4.682 1.00 0.00 C ATOM 74 NH1 ARG A 7 -8.247 -5.325 -5.841 1.00 0.00 N ATOM 75 NH2 ARG A 7 -8.638 -6.979 -4.353 1.00 0.00 N ATOM 0 H ARG A 7 -3.865 -2.055 -1.534 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.351 -4.186 -3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.433 -2.216 -4.139 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.871 -3.694 -4.894 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.929 -5.019 -3.010 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.551 -3.524 -2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.100 -3.212 -4.111 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.130 -4.108 -5.262 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.997 -5.769 -2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.762 -4.466 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.910 -5.751 -6.488 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.459 -7.413 -3.448 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.301 -7.405 -5.001 1.00 0.00 H new ATOM 89 N CYS A 8 -1.830 -1.088 -2.679 1.00 0.00 N ATOM 90 CA CYS A 8 -0.900 0.021 -3.033 1.00 0.00 C ATOM 91 C CYS A 8 0.090 0.262 -1.889 1.00 0.00 C ATOM 92 O CYS A 8 1.058 0.984 -2.033 1.00 0.00 O ATOM 93 CB CYS A 8 -1.806 1.238 -3.216 1.00 0.00 C ATOM 94 SG CYS A 8 -1.021 2.434 -4.324 1.00 0.00 S ATOM 0 H CYS A 8 -2.368 -0.946 -1.824 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.311 -0.195 -3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.767 0.928 -3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.006 1.702 -2.250 1.00 0.00 H new ATOM 99 N ARG A 9 -0.148 -0.333 -0.752 1.00 0.00 N ATOM 100 CA ARG A 9 0.775 -0.135 0.402 1.00 0.00 C ATOM 101 C ARG A 9 1.924 -1.146 0.346 1.00 0.00 C ATOM 102 O ARG A 9 2.262 -1.771 1.332 1.00 0.00 O ATOM 103 CB ARG A 9 -0.089 -0.372 1.643 1.00 0.00 C ATOM 104 CG ARG A 9 -0.550 -1.830 1.674 1.00 0.00 C ATOM 105 CD ARG A 9 -1.100 -2.161 3.063 1.00 0.00 C ATOM 106 NE ARG A 9 0.072 -2.667 3.832 1.00 0.00 N ATOM 107 CZ ARG A 9 0.485 -3.896 3.667 1.00 0.00 C ATOM 108 NH1 ARG A 9 -0.120 -4.686 2.821 1.00 0.00 N ATOM 109 NH2 ARG A 9 1.506 -4.335 4.352 1.00 0.00 N ATOM 0 H ARG A 9 -0.942 -0.948 -0.572 1.00 0.00 H new ATOM 0 HA ARG A 9 1.228 0.856 0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.479 -0.140 2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.952 0.293 1.630 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.317 -1.996 0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.283 -2.491 1.434 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.532 -1.279 3.537 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.889 -2.911 3.007 1.00 0.00 H new ATOM 0 HE ARG A 9 0.553 -2.053 4.489 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.918 -4.345 2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.206 -5.644 2.696 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.979 -3.719 5.014 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.831 -5.294 4.226 1.00 0.00 H new ATOM 123 N TRP A 10 2.530 -1.306 -0.798 1.00 0.00 N ATOM 124 CA TRP A 10 3.659 -2.271 -0.915 1.00 0.00 C ATOM 125 C TRP A 10 4.957 -1.620 -0.432 1.00 0.00 C ATOM 126 O TRP A 10 5.591 -2.088 0.492 1.00 0.00 O ATOM 127 CB TRP A 10 3.745 -2.604 -2.406 1.00 0.00 C ATOM 128 CG TRP A 10 2.563 -3.432 -2.797 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.275 -3.026 -2.726 1.00 0.00 C ATOM 130 CD2 TRP A 10 2.536 -4.792 -3.316 1.00 0.00 C ATOM 131 NE1 TRP A 10 0.458 -4.051 -3.169 1.00 0.00 N ATOM 132 CE2 TRP A 10 1.189 -5.161 -3.543 1.00 0.00 C ATOM 133 CE3 TRP A 10 3.540 -5.735 -3.608 1.00 0.00 C ATOM 134 CZ2 TRP A 10 0.849 -6.419 -4.042 1.00 0.00 C ATOM 135 CZ3 TRP A 10 3.201 -7.002 -4.111 1.00 0.00 C ATOM 136 CH2 TRP A 10 1.858 -7.344 -4.327 1.00 0.00 C ATOM 0 H TRP A 10 2.292 -0.810 -1.657 1.00 0.00 H new ATOM 0 HA TRP A 10 3.506 -3.164 -0.309 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.771 -1.687 -2.994 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.668 -3.144 -2.617 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.939 -2.060 -2.380 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.559 -3.994 -3.214 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.577 -5.483 -3.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.187 -6.676 -4.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.979 -7.717 -4.333 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.604 -8.320 -4.713 1.00 0.00 H new ATOM 147 N ARG A 11 5.351 -0.540 -1.047 1.00 0.00 N ATOM 148 CA ARG A 11 6.604 0.147 -0.622 1.00 0.00 C ATOM 149 C ARG A 11 6.324 1.045 0.587 1.00 0.00 C ATOM 150 O ARG A 11 7.163 1.226 1.447 1.00 0.00 O ATOM 151 CB ARG A 11 7.024 0.984 -1.829 1.00 0.00 C ATOM 152 CG ARG A 11 7.553 0.064 -2.931 1.00 0.00 C ATOM 153 CD ARG A 11 6.688 0.218 -4.185 1.00 0.00 C ATOM 154 NE ARG A 11 6.207 -1.159 -4.493 1.00 0.00 N ATOM 155 CZ ARG A 11 5.758 -1.446 -5.686 1.00 0.00 C ATOM 156 NH1 ARG A 11 5.743 -0.534 -6.620 1.00 0.00 N ATOM 157 NH2 ARG A 11 5.325 -2.649 -5.947 1.00 0.00 N ATOM 0 H ARG A 11 4.860 -0.102 -1.826 1.00 0.00 H new ATOM 0 HA ARG A 11 7.383 -0.554 -0.324 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.175 1.560 -2.198 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.793 1.700 -1.538 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.590 0.311 -3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.539 -0.972 -2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.854 0.897 -4.008 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.264 0.630 -5.014 1.00 0.00 H new ATOM 0 HE ARG A 11 6.228 -1.879 -3.771 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.083 0.407 -6.420 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.392 -0.762 -7.550 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.337 -3.364 -5.220 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.974 -2.874 -6.878 1.00 0.00 H new ATOM 171 N CYS A 12 5.148 1.607 0.657 1.00 0.00 N ATOM 172 CA CYS A 12 4.810 2.492 1.810 1.00 0.00 C ATOM 173 C CYS A 12 4.997 1.737 3.128 1.00 0.00 C ATOM 174 O CYS A 12 5.651 2.209 4.038 1.00 0.00 O ATOM 175 CB CYS A 12 3.340 2.855 1.606 1.00 0.00 C ATOM 176 SG CYS A 12 3.192 4.634 1.306 1.00 0.00 S ATOM 0 H CYS A 12 4.406 1.492 -0.034 1.00 0.00 H new ATOM 0 HA CYS A 12 5.448 3.375 1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.931 2.298 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.760 2.574 2.485 1.00 0.00 H new ATOM 181 N ARG A 13 4.429 0.567 3.238 1.00 0.00 N ATOM 182 CA ARG A 13 4.576 -0.217 4.498 1.00 0.00 C ATOM 183 C ARG A 13 4.501 -1.717 4.198 1.00 0.00 C ATOM 184 O ARG A 13 3.708 -2.436 4.773 1.00 0.00 O ATOM 185 CB ARG A 13 3.398 0.214 5.374 1.00 0.00 C ATOM 186 CG ARG A 13 3.919 1.022 6.563 1.00 0.00 C ATOM 187 CD ARG A 13 3.586 2.502 6.360 1.00 0.00 C ATOM 188 NE ARG A 13 2.709 2.859 7.507 1.00 0.00 N ATOM 189 CZ ARG A 13 2.528 4.112 7.833 1.00 0.00 C ATOM 190 NH1 ARG A 13 3.124 5.058 7.160 1.00 0.00 N ATOM 191 NH2 ARG A 13 1.752 4.417 8.836 1.00 0.00 N ATOM 0 H ARG A 13 3.870 0.120 2.511 1.00 0.00 H new ATOM 0 HA ARG A 13 5.534 -0.038 4.987 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.698 0.813 4.792 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.853 -0.662 5.726 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.468 0.660 7.487 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.997 0.891 6.661 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.489 3.112 6.349 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.079 2.666 5.409 1.00 0.00 H new ATOM 0 HE ARG A 13 2.247 2.123 8.041 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.733 4.821 6.377 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.981 6.035 7.417 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.288 3.678 9.365 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.610 5.394 9.092 1.00 0.00 H new TER 205 ARG A 13