USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 hydrogens (2 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 1.981 -1.045 -0.765 1.00 0.00 N ATOM 2 CA GLY A 1 1.371 0.053 -0.035 1.00 0.00 C ATOM 3 C GLY A 1 1.945 1.397 -0.487 1.00 0.00 C ATOM 4 O GLY A 1 1.233 2.216 -1.068 1.00 0.00 O ATOM 0 H1 GLY A 1 1.575 -1.946 -0.440 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.798 -0.930 -1.782 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.007 -1.047 -0.596 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.292 0.043 -0.191 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.540 -0.078 1.034 1.00 0.00 H new ATOM 9 N CYS A 2 3.225 1.584 -0.204 1.00 0.00 N ATOM 10 CA CYS A 2 3.903 2.815 -0.575 1.00 0.00 C ATOM 11 C CYS A 2 4.280 2.729 -2.056 1.00 0.00 C ATOM 12 O CYS A 2 4.213 3.723 -2.775 1.00 0.00 O ATOM 13 CB CYS A 2 5.123 3.078 0.310 1.00 0.00 C ATOM 14 SG CYS A 2 5.773 4.787 0.232 1.00 0.00 S ATOM 0 H CYS A 2 3.812 0.903 0.278 1.00 0.00 H new ATOM 0 HA CYS A 2 3.234 3.662 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.861 2.851 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.917 2.389 0.024 1.00 0.00 H new ATOM 19 N CYS A 3 4.667 1.530 -2.466 1.00 0.00 N ATOM 20 CA CYS A 3 5.054 1.301 -3.848 1.00 0.00 C ATOM 21 C CYS A 3 3.799 1.384 -4.718 1.00 0.00 C ATOM 22 O CYS A 3 3.885 1.331 -5.944 1.00 0.00 O ATOM 23 CB CYS A 3 5.780 -0.035 -4.018 1.00 0.00 C ATOM 24 SG CYS A 3 6.616 -0.255 -5.630 1.00 0.00 S ATOM 0 H CYS A 3 4.721 0.707 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 3 5.763 2.067 -4.162 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.521 -0.133 -3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.061 -0.843 -3.885 1.00 0.00 H new ATOM 29 N SER A 4 2.662 1.514 -4.051 1.00 0.00 N ATOM 30 CA SER A 4 1.391 1.606 -4.749 1.00 0.00 C ATOM 31 C SER A 4 1.186 3.025 -5.280 1.00 0.00 C ATOM 32 O SER A 4 0.667 3.212 -6.380 1.00 0.00 O ATOM 33 CB SER A 4 0.230 1.208 -3.834 1.00 0.00 C ATOM 34 OG SER A 4 -0.966 0.962 -4.566 1.00 0.00 O ATOM 0 H SER A 4 2.594 1.558 -3.034 1.00 0.00 H new ATOM 0 HA SER A 4 1.411 0.911 -5.589 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.501 0.314 -3.272 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.053 2.001 -3.107 1.00 0.00 H new ATOM 0 HG SER A 4 -1.682 0.709 -3.947 1.00 0.00 H new ATOM 40 N ASP A 5 1.604 3.990 -4.474 1.00 0.00 N ATOM 41 CA ASP A 5 1.473 5.388 -4.849 1.00 0.00 C ATOM 42 C ASP A 5 2.643 5.781 -5.753 1.00 0.00 C ATOM 43 O ASP A 5 3.757 5.286 -5.584 1.00 0.00 O ATOM 44 CB ASP A 5 1.503 6.294 -3.617 1.00 0.00 C ATOM 45 CG ASP A 5 0.250 6.235 -2.740 1.00 0.00 C ATOM 46 OD1 ASP A 5 0.134 5.382 -1.848 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.645 7.126 -3.007 1.00 0.00 O ATOM 0 H ASP A 5 2.034 3.831 -3.563 1.00 0.00 H new ATOM 0 HA ASP A 5 0.520 5.511 -5.364 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.367 6.026 -3.009 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.651 7.323 -3.945 1.00 0.00 H new ATOM 52 N PRO A 6 2.344 6.690 -6.719 1.00 0.00 N ATOM 53 CA PRO A 6 3.357 7.156 -7.650 1.00 0.00 C ATOM 54 C PRO A 6 4.315 8.139 -6.972 1.00 0.00 C ATOM 55 O PRO A 6 5.461 8.285 -7.393 1.00 0.00 O ATOM 56 CB PRO A 6 2.581 7.778 -8.798 1.00 0.00 C ATOM 57 CG PRO A 6 1.187 8.056 -8.257 1.00 0.00 C ATOM 58 CD PRO A 6 1.036 7.298 -6.949 1.00 0.00 C ATOM 0 HA PRO A 6 3.998 6.352 -8.011 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.058 8.697 -9.139 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.541 7.103 -9.653 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.045 9.125 -8.097 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.429 7.737 -8.973 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.761 7.967 -6.133 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.254 6.541 -7.018 1.00 0.00 H new ATOM 66 N ARG A 7 3.808 8.788 -5.933 1.00 0.00 N ATOM 67 CA ARG A 7 4.603 9.752 -5.194 1.00 0.00 C ATOM 68 C ARG A 7 5.624 9.033 -4.311 1.00 0.00 C ATOM 69 O ARG A 7 6.411 9.675 -3.616 1.00 0.00 O ATOM 70 CB ARG A 7 3.717 10.639 -4.316 1.00 0.00 C ATOM 71 CG ARG A 7 4.349 12.018 -4.116 1.00 0.00 C ATOM 72 CD ARG A 7 3.469 12.901 -3.228 1.00 0.00 C ATOM 73 NE ARG A 7 3.497 12.404 -1.834 1.00 0.00 N ATOM 74 CZ ARG A 7 2.742 12.910 -0.835 1.00 0.00 C ATOM 75 NH1 ARG A 7 1.934 13.968 -1.056 1.00 0.00 N ATOM 76 NH2 ARG A 7 2.807 12.353 0.360 1.00 0.00 N ATOM 0 H ARG A 7 2.857 8.664 -5.587 1.00 0.00 H new ATOM 0 HA ARG A 7 5.122 10.379 -5.919 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.735 10.748 -4.777 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.563 10.161 -3.348 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.334 11.908 -3.663 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.494 12.499 -5.083 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.822 13.932 -3.262 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.445 12.902 -3.602 1.00 0.00 H new ATOM 0 HE ARG A 7 4.126 11.631 -1.614 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.890 14.391 -1.983 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.367 14.344 -0.296 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.421 11.553 0.517 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.244 12.722 1.126 1.00 0.00 H new ATOM 90 N CYS A 8 5.581 7.710 -4.368 1.00 0.00 N ATOM 91 CA CYS A 8 6.494 6.897 -3.582 1.00 0.00 C ATOM 92 C CYS A 8 7.156 5.881 -4.516 1.00 0.00 C ATOM 93 O CYS A 8 8.367 5.674 -4.453 1.00 0.00 O ATOM 94 CB CYS A 8 5.780 6.216 -2.412 1.00 0.00 C ATOM 95 SG CYS A 8 6.740 4.889 -1.596 1.00 0.00 S ATOM 0 H CYS A 8 4.928 7.181 -4.946 1.00 0.00 H new ATOM 0 HA CYS A 8 7.259 7.532 -3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.527 6.972 -1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.840 5.797 -2.772 1.00 0.00 H new ATOM 100 N ALA A 9 6.333 5.274 -5.359 1.00 0.00 N ATOM 101 CA ALA A 9 6.825 4.286 -6.303 1.00 0.00 C ATOM 102 C ALA A 9 7.925 4.911 -7.162 1.00 0.00 C ATOM 103 O ALA A 9 8.773 4.202 -7.703 1.00 0.00 O ATOM 104 CB ALA A 9 5.659 3.757 -7.142 1.00 0.00 C ATOM 0 H ALA A 9 5.329 5.448 -5.408 1.00 0.00 H new ATOM 0 HA ALA A 9 7.261 3.436 -5.777 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.028 3.015 -7.851 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.919 3.297 -6.487 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.199 4.582 -7.686 1.00 0.00 H new ATOM 110 N TRP A 10 7.877 6.232 -7.262 1.00 0.00 N ATOM 111 CA TRP A 10 8.858 6.959 -8.047 1.00 0.00 C ATOM 112 C TRP A 10 10.249 6.476 -7.630 1.00 0.00 C ATOM 113 O TRP A 10 11.181 6.490 -8.432 1.00 0.00 O ATOM 114 CB TRP A 10 8.678 8.470 -7.887 1.00 0.00 C ATOM 115 CG TRP A 10 8.284 9.191 -9.177 1.00 0.00 C ATOM 116 CD1 TRP A 10 8.810 10.310 -9.691 1.00 0.00 C ATOM 117 CD2 TRP A 10 7.251 8.792 -10.103 1.00 0.00 C ATOM 118 NE1 TRP A 10 8.195 10.661 -10.875 1.00 0.00 N ATOM 119 CE2 TRP A 10 7.216 9.709 -11.134 1.00 0.00 C ATOM 120 CE3 TRP A 10 6.374 7.693 -10.070 1.00 0.00 C ATOM 121 CZ2 TRP A 10 6.324 9.621 -12.209 1.00 0.00 C ATOM 122 CZ3 TRP A 10 5.488 7.620 -11.151 1.00 0.00 C ATOM 123 CH2 TRP A 10 5.440 8.535 -12.197 1.00 0.00 C ATOM 0 H TRP A 10 7.173 6.817 -6.812 1.00 0.00 H new ATOM 0 HA TRP A 10 8.724 6.761 -9.110 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.915 8.656 -7.131 1.00 0.00 H new ATOM 0 HB3 TRP A 10 9.608 8.898 -7.513 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.615 10.868 -9.236 1.00 0.00 H new ATOM 0 HE1 TRP A 10 8.418 11.471 -11.454 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.383 6.963 -9.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.318 10.351 -13.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.792 6.794 -11.174 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.725 8.409 -12.996 1.00 0.00 H new ATOM 134 N ARG A 11 10.345 6.060 -6.375 1.00 0.00 N ATOM 135 CA ARG A 11 11.606 5.574 -5.843 1.00 0.00 C ATOM 136 C ARG A 11 11.391 4.262 -5.084 1.00 0.00 C ATOM 137 O ARG A 11 11.895 4.093 -3.974 1.00 0.00 O ATOM 138 CB ARG A 11 12.240 6.601 -4.903 1.00 0.00 C ATOM 139 CG ARG A 11 12.593 7.887 -5.654 1.00 0.00 C ATOM 140 CD ARG A 11 13.863 7.704 -6.486 1.00 0.00 C ATOM 141 NE ARG A 11 14.258 8.994 -7.095 1.00 0.00 N ATOM 142 CZ ARG A 11 15.346 9.159 -7.878 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.155 8.115 -8.157 1.00 0.00 N ATOM 144 NH2 ARG A 11 15.607 10.358 -8.366 1.00 0.00 N ATOM 0 H ARG A 11 9.570 6.050 -5.712 1.00 0.00 H new ATOM 0 HA ARG A 11 12.278 5.406 -6.684 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.551 6.828 -4.089 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.139 6.180 -4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.766 8.172 -6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.734 8.701 -4.943 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.669 7.327 -5.856 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.693 6.961 -7.265 1.00 0.00 H new ATOM 0 HE ARG A 11 13.672 9.809 -6.912 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.947 7.192 -7.776 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.975 8.249 -8.749 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.991 11.142 -8.150 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.425 10.500 -8.959 1.00 0.00 H new ATOM 158 N CYS A 12 10.641 3.368 -5.711 1.00 0.00 N ATOM 159 CA CYS A 12 10.354 2.078 -5.109 1.00 0.00 C ATOM 160 C CYS A 12 11.673 1.324 -4.933 1.00 0.00 C ATOM 161 O CYS A 12 12.583 1.461 -5.750 1.00 0.00 O ATOM 162 CB CYS A 12 9.346 1.279 -5.938 1.00 0.00 C ATOM 163 SG CYS A 12 8.605 -0.154 -5.074 1.00 0.00 S ATOM 0 H CYS A 12 10.223 3.512 -6.630 1.00 0.00 H new ATOM 0 HA CYS A 12 9.889 2.225 -4.134 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.546 1.948 -6.254 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.841 0.924 -6.842 1.00 0.00 H new HETATM 168 N NH2 A 13 11.734 0.567 -3.892 1.00 0.00 N TER 171 NH2 A 13