USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 1.408 1.320 -0.882 1.00 0.00 N ATOM 2 CA GLY A 11 2.421 1.102 -1.929 1.00 0.00 C ATOM 3 C GLY A 11 1.797 0.601 -3.206 1.00 0.00 C ATOM 4 O GLY A 11 0.708 0.032 -3.184 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.951 2.034 -2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.160 0.382 -1.577 1.00 0.00 H new ATOM 10 N PHE A 12 2.481 0.789 -4.314 1.00 0.00 N ATOM 11 CA PHE A 12 1.959 0.364 -5.597 1.00 0.00 C ATOM 12 C PHE A 12 2.534 -0.972 -5.999 1.00 0.00 C ATOM 13 O PHE A 12 3.713 -1.254 -5.763 1.00 0.00 O ATOM 14 CB PHE A 12 2.214 1.423 -6.676 1.00 0.00 C ATOM 15 CG PHE A 12 1.143 2.474 -6.733 1.00 0.00 C ATOM 16 CD1 PHE A 12 0.889 3.291 -5.641 1.00 0.00 C ATOM 17 CD2 PHE A 12 0.373 2.635 -7.876 1.00 0.00 C ATOM 18 CE1 PHE A 12 -0.108 4.242 -5.686 1.00 0.00 C ATOM 19 CE2 PHE A 12 -0.625 3.588 -7.927 1.00 0.00 C ATOM 20 CZ PHE A 12 -0.867 4.390 -6.829 1.00 0.00 C ATOM 0 H PHE A 12 3.399 1.233 -4.354 1.00 0.00 H new ATOM 0 HA PHE A 12 0.880 0.247 -5.496 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.175 1.902 -6.487 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.287 0.934 -7.647 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.480 3.181 -4.744 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.556 2.008 -8.736 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.295 4.870 -4.828 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.215 3.706 -8.824 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.650 5.133 -6.865 1.00 0.00 H new ATOM 30 N ARG A 13 1.700 -1.787 -6.609 1.00 0.00 N ATOM 31 CA ARG A 13 2.073 -3.139 -6.997 1.00 0.00 C ATOM 32 C ARG A 13 1.286 -3.517 -8.257 1.00 0.00 C ATOM 33 O ARG A 13 0.402 -2.768 -8.682 1.00 0.00 O ATOM 34 CB ARG A 13 1.778 -4.194 -5.865 1.00 0.00 C ATOM 35 CG ARG A 13 2.544 -4.035 -4.509 1.00 0.00 C ATOM 36 CD ARG A 13 1.727 -3.307 -3.420 1.00 0.00 C ATOM 37 NE ARG A 13 0.556 -4.074 -2.956 1.00 0.00 N ATOM 38 CZ ARG A 13 -0.603 -3.525 -2.568 1.00 0.00 C ATOM 39 NH1 ARG A 13 -0.761 -2.204 -2.576 1.00 0.00 N ATOM 40 NH2 ARG A 13 -1.598 -4.300 -2.160 1.00 0.00 N ATOM 0 H ARG A 13 0.742 -1.535 -6.852 1.00 0.00 H new ATOM 0 HA ARG A 13 3.147 -3.153 -7.180 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.709 -4.169 -5.652 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.000 -5.184 -6.262 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.825 -5.022 -4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.469 -3.486 -4.686 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.375 -3.097 -2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.391 -2.346 -3.810 1.00 0.00 H new ATOM 0 HE ARG A 13 0.634 -5.091 -2.929 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.004 -1.601 -2.879 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.647 -1.795 -2.279 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.481 -5.313 -2.142 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.481 -3.883 -1.864 1.00 0.00 H new ATOM 54 N SER A 14 1.602 -4.659 -8.856 1.00 0.00 N ATOM 55 CA SER A 14 0.910 -5.098 -10.040 1.00 0.00 C ATOM 56 C SER A 14 0.032 -6.303 -9.707 1.00 0.00 C ATOM 57 O SER A 14 0.503 -7.258 -9.087 1.00 0.00 O ATOM 58 CB SER A 14 1.919 -5.464 -11.131 1.00 0.00 C ATOM 59 OG SER A 14 2.759 -4.361 -11.436 1.00 0.00 O ATOM 0 H SER A 14 2.335 -5.291 -8.534 1.00 0.00 H new ATOM 0 HA SER A 14 0.278 -4.289 -10.406 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.526 -6.308 -10.802 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.390 -5.782 -12.029 1.00 0.00 H new ATOM 0 HG SER A 14 3.397 -4.619 -12.134 1.00 0.00 H new ATOM 65 N PRO A 15 -1.256 -6.279 -10.097 1.00 0.00 N ATOM 66 CA PRO A 15 -1.866 -5.158 -10.804 1.00 0.00 C ATOM 67 C PRO A 15 -2.573 -4.173 -9.860 1.00 0.00 C ATOM 68 O PRO A 15 -3.056 -3.121 -10.287 1.00 0.00 O ATOM 69 CB PRO A 15 -2.895 -5.863 -11.679 1.00 0.00 C ATOM 70 CG PRO A 15 -3.342 -7.045 -10.870 1.00 0.00 C ATOM 71 CD PRO A 15 -2.215 -7.381 -9.911 1.00 0.00 C ATOM 0 HA PRO A 15 -1.133 -4.555 -11.340 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.732 -5.205 -11.913 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.459 -6.175 -12.628 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.257 -6.814 -10.324 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.563 -7.894 -11.517 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.568 -7.434 -8.881 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.766 -8.346 -10.144 1.00 0.00 H new ATOM 79 N CYS A 16 -2.608 -4.505 -8.583 1.00 0.00 N ATOM 80 CA CYS A 16 -3.336 -3.678 -7.603 1.00 0.00 C ATOM 81 C CYS A 16 -2.362 -2.976 -6.662 1.00 0.00 C ATOM 82 O CYS A 16 -1.446 -3.606 -6.138 1.00 0.00 O ATOM 83 CB CYS A 16 -4.322 -4.541 -6.770 1.00 0.00 C ATOM 84 SG CYS A 16 -4.942 -6.026 -7.645 1.00 0.00 S ATOM 0 H CYS A 16 -2.151 -5.328 -8.191 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.902 -2.931 -8.159 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.826 -4.855 -5.851 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.172 -3.923 -6.479 1.00 0.00 H new ATOM 89 N PRO A 17 -2.525 -1.652 -6.437 1.00 0.00 N ATOM 90 CA PRO A 17 -3.549 -0.818 -7.077 1.00 0.00 C ATOM 91 C PRO A 17 -2.973 -0.053 -8.292 1.00 0.00 C ATOM 92 O PRO A 17 -1.780 -0.153 -8.582 1.00 0.00 O ATOM 93 CB PRO A 17 -3.855 0.163 -5.947 1.00 0.00 C ATOM 94 CG PRO A 17 -2.513 0.436 -5.356 1.00 0.00 C ATOM 95 CD PRO A 17 -1.727 -0.855 -5.485 1.00 0.00 C ATOM 0 HA PRO A 17 -4.403 -1.376 -7.460 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.323 1.074 -6.321 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.537 -0.268 -5.214 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.014 1.250 -5.881 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.601 0.736 -4.312 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.719 -0.675 -5.859 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.626 -1.361 -4.525 1.00 0.00 H new ATOM 103 N PRO A 18 -3.810 0.714 -9.026 1.00 0.00 N ATOM 104 CA PRO A 18 -5.242 0.802 -8.796 1.00 0.00 C ATOM 105 C PRO A 18 -6.053 -0.048 -9.789 1.00 0.00 C ATOM 106 O PRO A 18 -7.252 -0.257 -9.604 1.00 0.00 O ATOM 107 CB PRO A 18 -5.500 2.284 -9.032 1.00 0.00 C ATOM 108 CG PRO A 18 -4.508 2.683 -10.094 1.00 0.00 C ATOM 109 CD PRO A 18 -3.397 1.640 -10.089 1.00 0.00 C ATOM 0 HA PRO A 18 -5.538 0.433 -7.814 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.524 2.460 -9.361 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.355 2.861 -8.119 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.988 2.728 -11.071 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.105 3.675 -9.891 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.314 1.136 -11.052 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.426 2.087 -9.878 1.00 0.00 H new ATOM 117 N PHE A 19 -5.388 -0.545 -10.829 1.00 0.00 N ATOM 118 CA PHE A 19 -6.051 -1.353 -11.844 1.00 0.00 C ATOM 119 C PHE A 19 -6.031 -2.806 -11.428 1.00 0.00 C ATOM 120 O PHE A 19 -5.320 -3.624 -12.010 1.00 0.00 O ATOM 121 CB PHE A 19 -5.370 -1.193 -13.210 1.00 0.00 C ATOM 122 CG PHE A 19 -5.175 0.232 -13.637 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.900 0.765 -13.741 1.00 0.00 C ATOM 124 CD2 PHE A 19 -6.262 1.040 -13.930 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.712 2.075 -14.129 1.00 0.00 C ATOM 126 CE2 PHE A 19 -6.080 2.353 -14.319 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.803 2.871 -14.417 1.00 0.00 C ATOM 0 H PHE A 19 -4.391 -0.401 -10.989 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.082 -1.011 -11.936 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.399 -1.687 -13.179 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.966 -1.708 -13.963 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.043 0.147 -13.516 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -7.262 0.639 -13.853 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.713 2.478 -14.207 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.934 2.973 -14.546 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.658 3.898 -14.719 1.00 0.00 H new ATOM 137 N CYS A 20 -6.793 -3.117 -10.408 1.00 0.00 N ATOM 138 CA CYS A 20 -6.826 -4.454 -9.870 1.00 0.00 C ATOM 139 C CYS A 20 -7.662 -5.374 -10.750 1.00 0.00 C ATOM 140 O CYS A 20 -8.873 -5.488 -10.575 1.00 0.00 O ATOM 141 CB CYS A 20 -7.374 -4.430 -8.445 1.00 0.00 C ATOM 142 SG CYS A 20 -6.961 -5.905 -7.475 1.00 0.00 S ATOM 0 H CYS A 20 -7.404 -2.455 -9.930 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.808 -4.844 -9.850 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.987 -3.550 -7.932 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.458 -4.325 -8.485 1.00 0.00 H new HETATM 147 N NH2 A 21 -7.018 -6.026 -11.702 1.00 0.00 N TER 150 NH2 A 21