USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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+ 135:sc= 0.0138 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.125 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.534 1.146 4.733 1.00 0.00 N ATOM 2 CA GLY A 1 9.152 2.068 3.774 1.00 0.00 C ATOM 3 C GLY A 1 8.181 3.183 3.447 1.00 0.00 C ATOM 4 O GLY A 1 6.997 2.931 3.217 1.00 0.00 O ATOM 0 H1 GLY A 1 8.709 0.165 4.434 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.945 1.299 5.676 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.509 1.319 4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.070 2.482 4.191 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.428 1.533 2.865 1.00 0.00 H new ATOM 10 N CYS A 2 8.653 4.428 3.453 1.00 0.00 N ATOM 11 CA CYS A 2 7.811 5.611 3.338 1.00 0.00 C ATOM 12 C CYS A 2 7.325 5.862 1.911 1.00 0.00 C ATOM 13 O CYS A 2 6.784 6.929 1.656 1.00 0.00 O ATOM 14 CB CYS A 2 8.529 6.838 3.926 1.00 0.00 C ATOM 15 SG CYS A 2 10.189 7.258 3.317 1.00 0.00 S ATOM 0 H CYS A 2 9.646 4.644 3.539 1.00 0.00 H new ATOM 0 HA CYS A 2 6.911 5.426 3.924 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.889 7.705 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.600 6.693 5.004 1.00 0.00 H new ATOM 20 N CYS A 3 7.504 4.937 0.964 1.00 0.00 N ATOM 21 CA CYS A 3 7.180 5.148 -0.446 1.00 0.00 C ATOM 22 C CYS A 3 5.690 5.401 -0.738 1.00 0.00 C ATOM 23 O CYS A 3 5.296 5.508 -1.900 1.00 0.00 O ATOM 24 CB CYS A 3 7.692 3.977 -1.281 1.00 0.00 C ATOM 25 SG CYS A 3 9.475 3.722 -1.187 1.00 0.00 S ATOM 0 H CYS A 3 7.883 4.010 1.159 1.00 0.00 H new ATOM 0 HA CYS A 3 7.688 6.071 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.189 3.066 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.414 4.140 -2.322 1.00 0.00 H new ATOM 30 N SER A 4 4.834 5.459 0.271 1.00 0.00 N ATOM 31 CA SER A 4 3.477 5.961 0.208 1.00 0.00 C ATOM 32 C SER A 4 3.404 7.501 0.233 1.00 0.00 C ATOM 33 O SER A 4 2.315 8.054 0.080 1.00 0.00 O ATOM 34 CB SER A 4 2.730 5.345 1.398 1.00 0.00 C ATOM 35 OG SER A 4 3.571 5.231 2.544 1.00 0.00 O ATOM 0 H SER A 4 5.085 5.138 1.206 1.00 0.00 H new ATOM 0 HA SER A 4 3.020 5.677 -0.740 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.863 5.959 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.355 4.360 1.122 1.00 0.00 H new ATOM 0 HG SER A 4 3.064 4.837 3.284 1.00 0.00 H new ATOM 41 N ASP A 5 4.527 8.202 0.423 1.00 0.00 N ATOM 42 CA ASP A 5 4.596 9.624 0.764 1.00 0.00 C ATOM 43 C ASP A 5 5.361 10.386 -0.336 1.00 0.00 C ATOM 44 O ASP A 5 6.438 9.940 -0.748 1.00 0.00 O ATOM 45 CB ASP A 5 5.303 9.728 2.126 1.00 0.00 C ATOM 46 CG ASP A 5 5.555 11.144 2.622 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.388 11.849 2.016 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.082 11.509 3.721 1.00 0.00 O ATOM 0 H ASP A 5 5.450 7.775 0.340 1.00 0.00 H new ATOM 0 HA ASP A 5 3.604 10.071 0.831 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.704 9.202 2.869 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.259 9.208 2.061 1.00 0.00 H new ATOM 53 N PRO A 6 4.859 11.527 -0.841 1.00 0.00 N ATOM 54 CA PRO A 6 5.484 12.236 -1.958 1.00 0.00 C ATOM 55 C PRO A 6 6.793 12.938 -1.578 1.00 0.00 C ATOM 56 O PRO A 6 7.632 13.189 -2.446 1.00 0.00 O ATOM 57 CB PRO A 6 4.429 13.234 -2.443 1.00 0.00 C ATOM 58 CG PRO A 6 3.616 13.525 -1.184 1.00 0.00 C ATOM 59 CD PRO A 6 3.618 12.182 -0.455 1.00 0.00 C ATOM 0 HA PRO A 6 5.779 11.534 -2.738 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.886 14.138 -2.845 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.809 12.811 -3.234 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.072 14.311 -0.582 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.604 13.853 -1.424 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.569 12.322 0.625 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.754 11.581 -0.738 1.00 0.00 H new ATOM 67 N ARG A 7 7.019 13.225 -0.292 1.00 0.00 N ATOM 68 CA ARG A 7 8.267 13.790 0.213 1.00 0.00 C ATOM 69 C ARG A 7 9.305 12.697 0.454 1.00 0.00 C ATOM 70 O ARG A 7 10.504 12.966 0.541 1.00 0.00 O ATOM 71 CB ARG A 7 7.936 14.654 1.451 1.00 0.00 C ATOM 72 CG ARG A 7 8.886 15.830 1.724 1.00 0.00 C ATOM 73 CD ARG A 7 10.175 15.518 2.492 1.00 0.00 C ATOM 74 NE ARG A 7 9.939 14.935 3.825 1.00 0.00 N ATOM 75 CZ ARG A 7 10.893 14.726 4.740 1.00 0.00 C ATOM 76 NH1 ARG A 7 12.148 15.081 4.493 1.00 0.00 N ATOM 77 NH2 ARG A 7 10.586 14.161 5.897 1.00 0.00 N ATOM 0 H ARG A 7 6.324 13.067 0.438 1.00 0.00 H new ATOM 0 HA ARG A 7 8.734 14.444 -0.524 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.926 15.048 1.335 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.928 14.008 2.329 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.161 16.273 0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.335 16.589 2.280 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.781 14.828 1.904 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.754 16.435 2.603 1.00 0.00 H new ATOM 0 HE ARG A 7 8.983 14.673 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.389 15.515 3.602 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.871 14.919 5.194 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.623 13.885 6.090 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.312 14.001 6.595 1.00 0.00 H new ATOM 91 N CYS A 8 8.879 11.442 0.469 1.00 0.00 N ATOM 92 CA CYS A 8 9.743 10.269 0.545 1.00 0.00 C ATOM 93 C CYS A 8 10.258 9.914 -0.844 1.00 0.00 C ATOM 94 O CYS A 8 11.367 9.386 -0.960 1.00 0.00 O ATOM 95 CB CYS A 8 9.004 9.087 1.165 1.00 0.00 C ATOM 96 SG CYS A 8 9.966 7.556 1.319 1.00 0.00 S ATOM 0 H CYS A 8 7.888 11.203 0.427 1.00 0.00 H new ATOM 0 HA CYS A 8 10.593 10.503 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.656 9.378 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.118 8.880 0.565 1.00 0.00 H new ATOM 101 N ALA A 9 9.532 10.294 -1.903 1.00 0.00 N ATOM 102 CA ALA A 9 9.932 10.124 -3.292 1.00 0.00 C ATOM 103 C ALA A 9 11.195 10.929 -3.654 1.00 0.00 C ATOM 104 O ALA A 9 11.611 10.907 -4.809 1.00 0.00 O ATOM 105 CB ALA A 9 8.739 10.421 -4.206 1.00 0.00 C ATOM 0 H ALA A 9 8.621 10.742 -1.806 1.00 0.00 H new ATOM 0 HA ALA A 9 10.224 9.085 -3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.037 10.294 -5.247 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.924 9.734 -3.976 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.405 11.446 -4.047 1.00 0.00 H new ATOM 111 N TRP A 10 11.844 11.601 -2.694 1.00 0.00 N ATOM 112 CA TRP A 10 13.238 12.009 -2.795 1.00 0.00 C ATOM 113 C TRP A 10 14.088 10.838 -3.294 1.00 0.00 C ATOM 114 O TRP A 10 14.944 11.030 -4.152 1.00 0.00 O ATOM 115 CB TRP A 10 13.744 12.460 -1.412 1.00 0.00 C ATOM 116 CG TRP A 10 13.900 13.934 -1.247 1.00 0.00 C ATOM 117 CD1 TRP A 10 12.886 14.812 -1.113 1.00 0.00 C ATOM 118 CD2 TRP A 10 15.128 14.726 -1.245 1.00 0.00 C ATOM 119 NE1 TRP A 10 13.402 16.087 -1.005 1.00 0.00 N ATOM 120 CE2 TRP A 10 14.778 16.099 -1.097 1.00 0.00 C ATOM 121 CE3 TRP A 10 16.504 14.428 -1.369 1.00 0.00 C ATOM 122 CZ2 TRP A 10 15.736 17.123 -1.087 1.00 0.00 C ATOM 123 CZ3 TRP A 10 17.477 15.443 -1.333 1.00 0.00 C ATOM 124 CH2 TRP A 10 17.094 16.791 -1.206 1.00 0.00 C ATOM 0 H TRP A 10 11.403 11.877 -1.816 1.00 0.00 H new ATOM 0 HA TRP A 10 13.319 12.836 -3.500 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.052 12.096 -0.652 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.706 11.985 -1.221 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.837 14.558 -1.093 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.833 16.923 -0.873 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.814 13.401 -1.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 15.432 18.155 -0.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.524 15.186 -1.403 1.00 0.00 H new ATOM 0 HH2 TRP A 10 17.844 17.568 -1.200 1.00 0.00 H new ATOM 135 N GLU A 11 13.859 9.630 -2.772 1.00 0.00 N ATOM 136 CA GLU A 11 14.536 8.414 -3.228 1.00 0.00 C ATOM 137 C GLU A 11 13.619 7.180 -3.188 1.00 0.00 C ATOM 138 O GLU A 11 13.963 6.125 -3.725 1.00 0.00 O ATOM 139 CB GLU A 11 15.808 8.246 -2.368 1.00 0.00 C ATOM 140 CG GLU A 11 16.800 7.160 -2.808 1.00 0.00 C ATOM 141 CD GLU A 11 17.424 7.430 -4.177 1.00 0.00 C ATOM 142 OE1 GLU A 11 16.815 7.078 -5.211 1.00 0.00 O ATOM 143 OE2 GLU A 11 18.584 7.897 -4.244 1.00 0.00 O ATOM 0 H GLU A 11 13.194 9.468 -2.016 1.00 0.00 H new ATOM 0 HA GLU A 11 14.812 8.509 -4.278 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.334 9.200 -2.349 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.501 8.031 -1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.593 7.079 -2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.288 6.198 -2.833 1.00 0.00 H new ATOM 150 N CYS A 12 12.431 7.325 -2.601 1.00 0.00 N ATOM 151 CA CYS A 12 11.533 6.298 -2.090 1.00 0.00 C ATOM 152 C CYS A 12 12.292 5.322 -1.182 1.00 0.00 C ATOM 153 O CYS A 12 12.204 5.414 0.040 1.00 0.00 O ATOM 154 CB CYS A 12 10.709 5.705 -3.242 1.00 0.00 C ATOM 155 SG CYS A 12 10.128 3.990 -3.102 1.00 0.00 S ATOM 0 H CYS A 12 12.039 8.256 -2.459 1.00 0.00 H new ATOM 0 HA CYS A 12 10.779 6.715 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.835 6.340 -3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.308 5.779 -4.150 1.00 0.00 H new HETATM 160 N NH2 A 13 13.081 4.411 -1.717 1.00 0.00 N TER 163 NH2 A 13