USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.476 15.881 2.997 1.00 0.00 N ATOM 2 CA GLY A 1 7.090 15.584 2.544 1.00 0.00 C ATOM 3 C GLY A 1 6.996 14.532 1.432 1.00 0.00 C ATOM 4 O GLY A 1 6.819 13.347 1.720 1.00 0.00 O ATOM 0 H1 GLY A 1 8.449 16.600 3.748 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.915 15.013 3.365 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.034 16.238 2.195 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.507 15.243 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.630 16.508 2.193 1.00 0.00 H new ATOM 9 N CYS A 2 7.129 14.956 0.167 1.00 0.00 N ATOM 10 CA CYS A 2 7.152 14.010 -0.986 1.00 0.00 C ATOM 11 C CYS A 2 8.485 13.192 -1.086 1.00 0.00 C ATOM 12 O CYS A 2 8.538 12.067 -0.583 1.00 0.00 O ATOM 13 CB CYS A 2 6.744 14.799 -2.248 1.00 0.00 C ATOM 14 SG CYS A 2 6.846 13.740 -3.708 1.00 0.00 S ATOM 0 H CYS A 2 7.222 15.937 -0.095 1.00 0.00 H new ATOM 0 HA CYS A 2 6.422 13.213 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.728 15.179 -2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.396 15.664 -2.371 1.00 0.00 H new ATOM 19 N CYS A 3 9.558 13.736 -1.685 1.00 0.00 N ATOM 20 CA CYS A 3 10.897 13.099 -1.655 1.00 0.00 C ATOM 21 C CYS A 3 11.756 13.636 -0.465 1.00 0.00 C ATOM 22 O CYS A 3 11.924 12.919 0.523 1.00 0.00 O ATOM 23 CB CYS A 3 11.496 13.236 -3.066 1.00 0.00 C ATOM 24 SG CYS A 3 13.055 12.343 -3.124 1.00 0.00 S ATOM 0 H CYS A 3 9.530 14.617 -2.198 1.00 0.00 H new ATOM 0 HA CYS A 3 10.852 12.032 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.805 12.838 -3.809 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.654 14.287 -3.308 1.00 0.00 H new ATOM 29 N SER A 4 12.289 14.877 -0.532 1.00 0.00 N ATOM 30 CA SER A 4 13.055 15.521 0.588 1.00 0.00 C ATOM 31 C SER A 4 14.273 14.690 1.139 1.00 0.00 C ATOM 32 O SER A 4 14.249 14.167 2.254 1.00 0.00 O ATOM 33 CB SER A 4 12.033 15.992 1.655 1.00 0.00 C ATOM 34 OG SER A 4 12.613 16.947 2.547 1.00 0.00 O ATOM 0 H SER A 4 12.207 15.469 -1.358 1.00 0.00 H new ATOM 0 HA SER A 4 13.582 16.392 0.198 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.166 16.432 1.162 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.675 15.133 2.222 1.00 0.00 H new ATOM 0 HG SER A 4 11.945 17.226 3.207 1.00 0.00 H new ATOM 40 N ASP A 5 15.287 14.456 0.292 1.00 0.00 N ATOM 41 CA ASP A 5 16.099 13.199 0.335 1.00 0.00 C ATOM 42 C ASP A 5 17.579 13.428 -0.164 1.00 0.00 C ATOM 43 O ASP A 5 17.816 14.389 -0.910 1.00 0.00 O ATOM 44 CB ASP A 5 15.325 12.199 -0.586 1.00 0.00 C ATOM 45 CG ASP A 5 15.745 10.739 -0.518 1.00 0.00 C ATOM 46 OD1 ASP A 5 16.613 10.268 -1.243 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.086 10.035 0.445 1.00 0.00 O ATOM 0 H ASP A 5 15.575 15.111 -0.435 1.00 0.00 H new ATOM 0 HA ASP A 5 16.208 12.823 1.352 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.265 12.260 -0.338 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.431 12.535 -1.617 1.00 0.00 H new ATOM 53 N PRO A 6 18.595 12.556 0.107 1.00 0.00 N ATOM 54 CA PRO A 6 19.885 12.550 -0.654 1.00 0.00 C ATOM 55 C PRO A 6 19.859 12.605 -2.222 1.00 0.00 C ATOM 56 O PRO A 6 20.657 13.335 -2.813 1.00 0.00 O ATOM 57 CB PRO A 6 20.584 11.302 -0.095 1.00 0.00 C ATOM 58 CG PRO A 6 20.019 11.145 1.314 1.00 0.00 C ATOM 59 CD PRO A 6 18.559 11.558 1.197 1.00 0.00 C ATOM 0 HA PRO A 6 20.402 13.497 -0.498 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.376 10.424 -0.706 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.666 11.428 -0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.112 10.117 1.665 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.552 11.775 2.026 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.916 10.712 0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.182 11.985 2.126 1.00 0.00 H new ATOM 67 N ARG A 7 18.922 11.911 -2.892 1.00 0.00 N ATOM 68 CA ARG A 7 18.624 12.135 -4.345 1.00 0.00 C ATOM 69 C ARG A 7 17.616 13.295 -4.725 1.00 0.00 C ATOM 70 O ARG A 7 17.239 13.412 -5.895 1.00 0.00 O ATOM 71 CB ARG A 7 18.274 10.744 -4.954 1.00 0.00 C ATOM 72 CG ARG A 7 16.862 10.166 -4.668 1.00 0.00 C ATOM 73 CD ARG A 7 16.770 8.655 -4.947 1.00 0.00 C ATOM 74 NE ARG A 7 15.356 8.202 -5.041 1.00 0.00 N ATOM 75 CZ ARG A 7 14.566 7.876 -4.019 1.00 0.00 C ATOM 76 NH1 ARG A 7 14.923 7.892 -2.773 1.00 0.00 N ATOM 77 NH2 ARG A 7 13.362 7.511 -4.287 1.00 0.00 N ATOM 0 H ARG A 7 18.349 11.185 -2.462 1.00 0.00 H new ATOM 0 HA ARG A 7 19.521 12.553 -4.802 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.396 10.811 -6.035 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.010 10.025 -4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.601 10.355 -3.627 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.129 10.690 -5.281 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.290 8.424 -5.877 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.277 8.106 -4.153 1.00 0.00 H new ATOM 0 HE ARG A 7 14.954 8.135 -5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.871 8.169 -2.518 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.256 7.627 -2.048 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.042 7.479 -5.255 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.727 7.254 -3.531 1.00 0.00 H new ATOM 90 N CYS A 8 17.193 14.161 -3.780 1.00 0.00 N ATOM 91 CA CYS A 8 16.221 15.261 -4.019 1.00 0.00 C ATOM 92 C CYS A 8 16.639 16.608 -3.332 1.00 0.00 C ATOM 93 O CYS A 8 16.352 16.835 -2.148 1.00 0.00 O ATOM 94 CB CYS A 8 14.849 14.785 -3.501 1.00 0.00 C ATOM 95 SG CYS A 8 14.281 13.310 -4.357 1.00 0.00 S ATOM 0 H CYS A 8 17.519 14.119 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 8 16.187 15.478 -5.087 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.916 14.581 -2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.117 15.582 -3.628 1.00 0.00 H new ATOM 100 N ALA A 9 17.241 17.538 -4.091 1.00 0.00 N ATOM 101 CA ALA A 9 17.396 18.957 -3.654 1.00 0.00 C ATOM 102 C ALA A 9 16.141 19.846 -3.962 1.00 0.00 C ATOM 103 O ALA A 9 15.514 20.364 -3.032 1.00 0.00 O ATOM 104 CB ALA A 9 18.705 19.497 -4.251 1.00 0.00 C ATOM 0 H ALA A 9 17.632 17.344 -5.013 1.00 0.00 H new ATOM 0 HA ALA A 9 17.461 18.997 -2.567 1.00 0.00 H new ATOM 0 HB1 ALA A 9 18.843 20.534 -3.947 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.543 18.899 -3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.659 19.441 -5.339 1.00 0.00 H new ATOM 110 N TRP A 10 15.733 20.000 -5.234 1.00 0.00 N ATOM 111 CA TRP A 10 14.397 20.557 -5.593 1.00 0.00 C ATOM 112 C TRP A 10 13.730 19.652 -6.675 1.00 0.00 C ATOM 113 O TRP A 10 13.696 19.978 -7.865 1.00 0.00 O ATOM 114 CB TRP A 10 14.546 22.057 -5.974 1.00 0.00 C ATOM 115 CG TRP A 10 13.335 22.919 -5.616 1.00 0.00 C ATOM 116 CD1 TRP A 10 12.116 23.010 -6.322 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.211 23.776 -4.539 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.218 23.897 -5.691 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.934 24.381 -4.610 1.00 0.00 C ATOM 120 CE3 TRP A 10 14.103 24.095 -3.480 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.541 25.316 -3.631 1.00 0.00 C ATOM 122 CZ3 TRP A 10 13.697 25.035 -2.532 1.00 0.00 C ATOM 123 CH2 TRP A 10 12.434 25.638 -2.608 1.00 0.00 C ATOM 0 H TRP A 10 16.305 19.748 -6.040 1.00 0.00 H new ATOM 0 HA TRP A 10 13.712 20.543 -4.745 1.00 0.00 H new ATOM 0 HB2 TRP A 10 15.426 22.461 -5.474 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.726 22.132 -7.046 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.898 22.469 -7.231 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.264 24.128 -5.967 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.071 23.622 -3.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.565 25.776 -3.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 14.366 25.302 -1.727 1.00 0.00 H new ATOM 0 HH2 TRP A 10 12.147 26.364 -1.862 1.00 0.00 H new ATOM 134 N ARG A 11 13.231 18.482 -6.247 1.00 0.00 N ATOM 135 CA ARG A 11 12.767 17.412 -7.170 1.00 0.00 C ATOM 136 C ARG A 11 11.249 17.118 -6.971 1.00 0.00 C ATOM 137 O ARG A 11 10.461 17.486 -7.846 1.00 0.00 O ATOM 138 CB ARG A 11 13.746 16.222 -7.008 1.00 0.00 C ATOM 139 CG ARG A 11 13.525 15.092 -8.031 1.00 0.00 C ATOM 140 CD ARG A 11 14.623 14.026 -7.930 1.00 0.00 C ATOM 141 NE ARG A 11 14.243 12.892 -8.807 1.00 0.00 N ATOM 142 CZ ARG A 11 14.723 11.660 -8.727 1.00 0.00 C ATOM 143 NH1 ARG A 11 15.604 11.273 -7.860 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.282 10.792 -9.561 1.00 0.00 N ATOM 0 H ARG A 11 13.134 18.243 -5.260 1.00 0.00 H new ATOM 0 HA ARG A 11 12.804 17.704 -8.220 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.768 16.589 -7.101 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.644 15.814 -6.002 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.552 14.631 -7.863 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.511 15.508 -9.038 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.584 14.439 -8.236 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.734 13.690 -6.899 1.00 0.00 H new ATOM 0 HE ARG A 11 13.552 13.077 -9.535 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.974 11.936 -7.179 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.928 10.306 -7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.585 11.060 -10.256 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.628 9.833 -9.530 1.00 0.00 H new ATOM 157 N CYS A 12 10.820 16.514 -5.848 1.00 0.00 N ATOM 158 CA CYS A 12 9.380 16.440 -5.480 1.00 0.00 C ATOM 159 C CYS A 12 9.138 16.954 -4.039 1.00 0.00 C ATOM 160 O CYS A 12 9.890 16.759 -3.079 1.00 0.00 O ATOM 161 CB CYS A 12 8.902 14.994 -5.697 1.00 0.00 C ATOM 162 SG CYS A 12 7.135 14.841 -5.357 1.00 0.00 S ATOM 163 OXT CYS A 12 7.965 17.639 -3.940 1.00 0.00 O ATOM 0 H CYS A 12 11.444 16.068 -5.175 1.00 0.00 H new ATOM 0 HA CYS A 12 8.790 17.098 -6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.107 14.689 -6.723 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.461 14.321 -5.047 1.00 0.00 H new TER 169 CYS A 12