USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 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+ -121:sc= 0.0012 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.153 14.357 4.175 1.00 0.00 N ATOM 2 CA GLY A 1 7.211 15.054 2.864 1.00 0.00 C ATOM 3 C GLY A 1 7.015 14.180 1.608 1.00 0.00 C ATOM 4 O GLY A 1 6.737 12.980 1.673 1.00 0.00 O ATOM 0 H1 GLY A 1 6.392 14.768 4.753 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.964 13.346 4.022 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.062 14.469 4.668 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.449 15.834 2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.177 15.552 2.785 1.00 0.00 H new ATOM 9 N CYS A 2 7.153 14.814 0.441 1.00 0.00 N ATOM 10 CA CYS A 2 6.984 14.143 -0.879 1.00 0.00 C ATOM 11 C CYS A 2 8.194 13.212 -1.258 1.00 0.00 C ATOM 12 O CYS A 2 8.137 12.006 -0.993 1.00 0.00 O ATOM 13 CB CYS A 2 6.618 15.280 -1.855 1.00 0.00 C ATOM 14 SG CYS A 2 6.382 14.639 -3.518 1.00 0.00 S ATOM 0 H CYS A 2 7.384 15.805 0.369 1.00 0.00 H new ATOM 0 HA CYS A 2 6.183 13.404 -0.894 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.707 15.776 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.408 16.031 -1.858 1.00 0.00 H new ATOM 19 N CYS A 3 9.305 13.749 -1.790 1.00 0.00 N ATOM 20 CA CYS A 3 10.637 13.103 -1.700 1.00 0.00 C ATOM 21 C CYS A 3 11.431 13.704 -0.488 1.00 0.00 C ATOM 22 O CYS A 3 11.498 13.045 0.555 1.00 0.00 O ATOM 23 CB CYS A 3 11.321 13.173 -3.082 1.00 0.00 C ATOM 24 SG CYS A 3 12.867 12.242 -3.010 1.00 0.00 S ATOM 0 H CYS A 3 9.312 14.637 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 3 10.574 12.039 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.666 12.760 -3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.517 14.210 -3.355 1.00 0.00 H new ATOM 29 N SER A 4 11.998 14.932 -0.581 1.00 0.00 N ATOM 30 CA SER A 4 12.792 15.582 0.518 1.00 0.00 C ATOM 31 C SER A 4 13.973 14.707 1.072 1.00 0.00 C ATOM 32 O SER A 4 13.867 14.068 2.124 1.00 0.00 O ATOM 33 CB SER A 4 11.819 16.151 1.583 1.00 0.00 C ATOM 34 OG SER A 4 12.507 16.758 2.679 1.00 0.00 O ATOM 0 H SER A 4 11.924 15.510 -1.418 1.00 0.00 H new ATOM 0 HA SER A 4 13.340 16.426 0.099 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.163 16.886 1.117 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.183 15.348 1.956 1.00 0.00 H new ATOM 0 HG SER A 4 11.855 17.103 3.324 1.00 0.00 H new ATOM 40 N ASP A 5 15.052 14.573 0.281 1.00 0.00 N ATOM 41 CA ASP A 5 15.955 13.387 0.346 1.00 0.00 C ATOM 42 C ASP A 5 17.432 13.712 -0.113 1.00 0.00 C ATOM 43 O ASP A 5 17.604 14.571 -0.987 1.00 0.00 O ATOM 44 CB ASP A 5 15.291 12.313 -0.573 1.00 0.00 C ATOM 45 CG ASP A 5 15.834 10.900 -0.430 1.00 0.00 C ATOM 46 OD1 ASP A 5 16.800 10.491 -1.066 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.146 10.153 0.480 1.00 0.00 O ATOM 0 H ASP A 5 15.329 15.266 -0.414 1.00 0.00 H new ATOM 0 HA ASP A 5 16.062 13.039 1.373 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.221 12.295 -0.366 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.409 12.625 -1.611 1.00 0.00 H new ATOM 53 N PRO A 6 18.507 12.994 0.334 1.00 0.00 N ATOM 54 CA PRO A 6 19.868 13.068 -0.291 1.00 0.00 C ATOM 55 C PRO A 6 20.048 12.933 -1.843 1.00 0.00 C ATOM 56 O PRO A 6 20.927 13.590 -2.407 1.00 0.00 O ATOM 57 CB PRO A 6 20.640 11.986 0.486 1.00 0.00 C ATOM 58 CG PRO A 6 19.952 11.914 1.847 1.00 0.00 C ATOM 59 CD PRO A 6 18.479 12.150 1.546 1.00 0.00 C ATOM 0 HA PRO A 6 20.225 14.095 -0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.600 11.026 -0.028 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.693 12.249 0.589 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.110 10.945 2.320 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.343 12.669 2.529 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.950 11.213 1.371 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.975 12.651 2.373 1.00 0.00 H new ATOM 67 N ARG A 7 19.227 12.123 -2.535 1.00 0.00 N ATOM 68 CA ARG A 7 19.115 12.173 -4.026 1.00 0.00 C ATOM 69 C ARG A 7 18.243 13.343 -4.618 1.00 0.00 C ATOM 70 O ARG A 7 18.554 13.849 -5.697 1.00 0.00 O ATOM 71 CB ARG A 7 18.714 10.763 -4.559 1.00 0.00 C ATOM 72 CG ARG A 7 17.202 10.437 -4.583 1.00 0.00 C ATOM 73 CD ARG A 7 16.880 8.980 -4.944 1.00 0.00 C ATOM 74 NE ARG A 7 15.409 8.835 -5.114 1.00 0.00 N ATOM 75 CZ ARG A 7 14.521 8.690 -4.137 1.00 0.00 C ATOM 76 NH1 ARG A 7 14.822 8.633 -2.877 1.00 0.00 N ATOM 77 NH2 ARG A 7 13.284 8.609 -4.468 1.00 0.00 N ATOM 0 H ARG A 7 18.627 11.423 -2.098 1.00 0.00 H new ATOM 0 HA ARG A 7 20.104 12.434 -4.401 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.101 10.659 -5.573 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.215 10.012 -3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.778 10.660 -3.604 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.711 11.095 -5.300 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.394 8.698 -5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.236 8.311 -4.161 1.00 0.00 H new ATOM 0 HE ARG A 7 15.050 8.848 -6.068 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.796 8.701 -2.582 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.085 8.520 -2.181 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.015 8.656 -5.451 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.570 8.497 -3.748 1.00 0.00 H new ATOM 90 N CYS A 8 17.131 13.725 -3.968 1.00 0.00 N ATOM 91 CA CYS A 8 16.214 14.776 -4.467 1.00 0.00 C ATOM 92 C CYS A 8 16.690 16.210 -4.065 1.00 0.00 C ATOM 93 O CYS A 8 16.497 16.634 -2.921 1.00 0.00 O ATOM 94 CB CYS A 8 14.838 14.445 -3.850 1.00 0.00 C ATOM 95 SG CYS A 8 14.143 12.880 -4.412 1.00 0.00 S ATOM 0 H CYS A 8 16.838 13.316 -3.081 1.00 0.00 H new ATOM 0 HA CYS A 8 16.179 14.783 -5.556 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.934 14.420 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.141 15.248 -4.090 1.00 0.00 H new ATOM 100 N ALA A 9 17.295 16.973 -4.988 1.00 0.00 N ATOM 101 CA ALA A 9 17.782 18.347 -4.685 1.00 0.00 C ATOM 102 C ALA A 9 16.649 19.429 -4.718 1.00 0.00 C ATOM 103 O ALA A 9 16.209 19.875 -3.654 1.00 0.00 O ATOM 104 CB ALA A 9 19.007 18.606 -5.577 1.00 0.00 C ATOM 0 H ALA A 9 17.463 16.673 -5.948 1.00 0.00 H new ATOM 0 HA ALA A 9 18.108 18.429 -3.648 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.393 19.607 -5.383 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.780 17.870 -5.357 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.718 18.526 -6.625 1.00 0.00 H new ATOM 110 N TRP A 10 16.132 19.805 -5.901 1.00 0.00 N ATOM 111 CA TRP A 10 14.867 20.595 -6.020 1.00 0.00 C ATOM 112 C TRP A 10 13.753 19.814 -6.810 1.00 0.00 C ATOM 113 O TRP A 10 13.210 20.291 -7.810 1.00 0.00 O ATOM 114 CB TRP A 10 15.259 21.982 -6.610 1.00 0.00 C ATOM 115 CG TRP A 10 14.276 23.099 -6.261 1.00 0.00 C ATOM 116 CD1 TRP A 10 13.157 23.505 -7.013 1.00 0.00 C ATOM 117 CD2 TRP A 10 14.271 23.886 -5.126 1.00 0.00 C ATOM 118 NE1 TRP A 10 12.463 24.560 -6.383 1.00 0.00 N ATOM 119 CE2 TRP A 10 13.156 24.753 -5.199 1.00 0.00 C ATOM 120 CE3 TRP A 10 15.129 23.907 -3.998 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.879 25.640 -4.137 1.00 0.00 C ATOM 122 CZ3 TRP A 10 14.845 24.804 -2.966 1.00 0.00 C ATOM 123 CH2 TRP A 10 13.735 25.656 -3.032 1.00 0.00 C ATOM 0 H TRP A 10 16.563 19.580 -6.798 1.00 0.00 H new ATOM 0 HA TRP A 10 14.396 20.757 -5.050 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.249 22.255 -6.246 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.330 21.899 -7.694 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.866 23.064 -7.955 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.642 25.063 -6.721 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.981 23.246 -3.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.021 26.295 -4.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.492 24.841 -2.102 1.00 0.00 H new ATOM 0 HH2 TRP A 10 13.537 26.336 -2.216 1.00 0.00 H new ATOM 134 N ARG A 11 13.412 18.596 -6.353 1.00 0.00 N ATOM 135 CA ARG A 11 12.578 17.622 -7.115 1.00 0.00 C ATOM 136 C ARG A 11 11.097 17.597 -6.616 1.00 0.00 C ATOM 137 O ARG A 11 10.217 18.082 -7.335 1.00 0.00 O ATOM 138 CB ARG A 11 13.357 16.278 -7.077 1.00 0.00 C ATOM 139 CG ARG A 11 12.836 15.140 -7.987 1.00 0.00 C ATOM 140 CD ARG A 11 13.805 13.945 -7.958 1.00 0.00 C ATOM 141 NE ARG A 11 13.231 12.772 -8.665 1.00 0.00 N ATOM 142 CZ ARG A 11 13.737 11.541 -8.632 1.00 0.00 C ATOM 143 NH1 ARG A 11 14.812 11.205 -7.986 1.00 0.00 N ATOM 144 NH2 ARG A 11 13.128 10.613 -9.278 1.00 0.00 N ATOM 0 H ARG A 11 13.704 18.248 -5.440 1.00 0.00 H new ATOM 0 HA ARG A 11 12.440 17.901 -8.160 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.394 16.479 -7.346 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.359 15.916 -6.049 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.848 14.823 -7.654 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.727 15.504 -9.009 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.749 14.227 -8.424 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.026 13.678 -6.925 1.00 0.00 H new ATOM 0 HE ARG A 11 12.386 12.920 -9.217 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.329 11.907 -7.457 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.139 10.239 -8.008 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.278 10.828 -9.800 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.494 9.661 -9.270 1.00 0.00 H new ATOM 157 N CYS A 12 10.806 17.068 -5.411 1.00 0.00 N ATOM 158 CA CYS A 12 9.453 17.142 -4.803 1.00 0.00 C ATOM 159 C CYS A 12 9.583 17.370 -3.269 1.00 0.00 C ATOM 160 O CYS A 12 9.863 16.493 -2.453 1.00 0.00 O ATOM 161 CB CYS A 12 8.687 15.861 -5.199 1.00 0.00 C ATOM 162 SG CYS A 12 6.934 16.044 -4.825 1.00 0.00 S ATOM 163 OXT CYS A 12 9.378 18.668 -2.907 1.00 0.00 O ATOM 0 H CYS A 12 11.491 16.581 -4.833 1.00 0.00 H new ATOM 0 HA CYS A 12 8.876 17.990 -5.173 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.821 15.663 -6.262 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.094 15.004 -4.661 1.00 0.00 H new TER 169 CYS A 12