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 31:sc= 0.0265 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 1.719 2.644 -1.228 1.00 0.00 N ATOM 2 CA GLY A 11 2.621 1.932 -2.157 1.00 0.00 C ATOM 3 C GLY A 11 1.868 1.270 -3.287 1.00 0.00 C ATOM 4 O GLY A 11 0.941 0.493 -3.053 1.00 0.00 O ATOM 0 HA2 GLY A 11 3.345 2.635 -2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.185 1.178 -1.607 1.00 0.00 H new ATOM 10 N PHE A 12 2.271 1.558 -4.509 1.00 0.00 N ATOM 11 CA PHE A 12 1.614 1.008 -5.685 1.00 0.00 C ATOM 12 C PHE A 12 2.372 -0.183 -6.236 1.00 0.00 C ATOM 13 O PHE A 12 3.605 -0.208 -6.229 1.00 0.00 O ATOM 14 CB PHE A 12 1.459 2.087 -6.765 1.00 0.00 C ATOM 15 CG PHE A 12 0.265 2.974 -6.558 1.00 0.00 C ATOM 16 CD1 PHE A 12 0.067 3.635 -5.353 1.00 0.00 C ATOM 17 CD2 PHE A 12 -0.674 3.131 -7.564 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.040 4.428 -5.157 1.00 0.00 C ATOM 19 CE2 PHE A 12 -1.783 3.929 -7.372 1.00 0.00 C ATOM 20 CZ PHE A 12 -1.967 4.574 -6.166 1.00 0.00 C ATOM 0 H PHE A 12 3.056 2.175 -4.717 1.00 0.00 H new ATOM 0 HA PHE A 12 0.624 0.665 -5.384 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.359 2.701 -6.785 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.380 1.606 -7.740 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.791 3.525 -4.559 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.537 2.624 -8.508 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.182 4.935 -4.214 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.506 4.049 -8.165 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.838 5.194 -6.013 1.00 0.00 H new ATOM 30 N ARG A 13 1.626 -1.167 -6.714 1.00 0.00 N ATOM 31 CA ARG A 13 2.204 -2.392 -7.277 1.00 0.00 C ATOM 32 C ARG A 13 1.398 -2.777 -8.521 1.00 0.00 C ATOM 33 O ARG A 13 0.361 -2.174 -8.786 1.00 0.00 O ATOM 34 CB ARG A 13 2.212 -3.610 -6.265 1.00 0.00 C ATOM 35 CG ARG A 13 3.321 -3.640 -5.166 1.00 0.00 C ATOM 36 CD ARG A 13 3.166 -2.547 -4.105 1.00 0.00 C ATOM 37 NE ARG A 13 4.220 -2.602 -3.082 1.00 0.00 N ATOM 38 CZ ARG A 13 4.117 -2.054 -1.870 1.00 0.00 C ATOM 39 NH1 ARG A 13 2.981 -1.473 -1.493 1.00 0.00 N ATOM 40 NH2 ARG A 13 5.144 -2.105 -1.031 1.00 0.00 N ATOM 0 H ARG A 13 0.606 -1.146 -6.726 1.00 0.00 H new ATOM 0 HA ARG A 13 3.246 -2.181 -7.517 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.244 -3.635 -5.764 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.293 -4.528 -6.847 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.309 -4.614 -4.676 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.296 -3.536 -5.643 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.184 -1.570 -4.589 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.193 -2.647 -3.625 1.00 0.00 H new ATOM 0 HE ARG A 13 5.085 -3.090 -3.313 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.186 -1.446 -2.131 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.905 -1.055 -0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.011 -2.563 -1.313 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.067 -1.686 -0.104 1.00 0.00 H new ATOM 54 N SER A 14 1.858 -3.761 -9.279 1.00 0.00 N ATOM 55 CA SER A 14 1.151 -4.162 -10.465 1.00 0.00 C ATOM 56 C SER A 14 0.433 -5.494 -10.241 1.00 0.00 C ATOM 57 O SER A 14 1.035 -6.451 -9.753 1.00 0.00 O ATOM 58 CB SER A 14 2.125 -4.272 -11.633 1.00 0.00 C ATOM 59 OG SER A 14 3.238 -5.078 -11.284 1.00 0.00 O ATOM 0 H SER A 14 2.711 -4.287 -9.089 1.00 0.00 H new ATOM 0 HA SER A 14 0.400 -3.407 -10.698 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.617 -4.700 -12.497 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.466 -3.278 -11.923 1.00 0.00 H new ATOM 0 HG SER A 14 2.960 -5.754 -10.631 1.00 0.00 H new ATOM 65 N PRO A 15 -0.870 -5.578 -10.565 1.00 0.00 N ATOM 66 CA PRO A 15 -1.657 -4.466 -11.077 1.00 0.00 C ATOM 67 C PRO A 15 -2.495 -3.793 -9.982 1.00 0.00 C ATOM 68 O PRO A 15 -3.274 -2.882 -10.255 1.00 0.00 O ATOM 69 CB PRO A 15 -2.574 -5.170 -12.072 1.00 0.00 C ATOM 70 CG PRO A 15 -2.794 -6.544 -11.495 1.00 0.00 C ATOM 71 CD PRO A 15 -1.675 -6.803 -10.500 1.00 0.00 C ATOM 0 HA PRO A 15 -1.043 -3.669 -11.495 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.517 -4.635 -12.187 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.116 -5.225 -13.060 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.765 -6.603 -11.004 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.789 -7.297 -12.283 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.062 -6.976 -9.496 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.091 -7.682 -10.772 1.00 0.00 H new ATOM 79 N CYS A 16 -2.322 -4.239 -8.749 1.00 0.00 N ATOM 80 CA CYS A 16 -3.131 -3.713 -7.636 1.00 0.00 C ATOM 81 C CYS A 16 -2.270 -2.949 -6.635 1.00 0.00 C ATOM 82 O CYS A 16 -1.300 -3.499 -6.106 1.00 0.00 O ATOM 83 CB CYS A 16 -3.885 -4.848 -6.886 1.00 0.00 C ATOM 84 SG CYS A 16 -4.333 -6.290 -7.916 1.00 0.00 S ATOM 0 H CYS A 16 -1.643 -4.952 -8.485 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.859 -3.034 -8.079 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.264 -5.191 -6.058 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.795 -4.434 -6.452 1.00 0.00 H new ATOM 89 N PRO A 17 -2.584 -1.659 -6.364 1.00 0.00 N ATOM 90 CA PRO A 17 -3.648 -0.902 -7.034 1.00 0.00 C ATOM 91 C PRO A 17 -3.072 -0.014 -8.162 1.00 0.00 C ATOM 92 O PRO A 17 -1.856 0.018 -8.363 1.00 0.00 O ATOM 93 CB PRO A 17 -4.152 -0.031 -5.882 1.00 0.00 C ATOM 94 CG PRO A 17 -2.916 0.307 -5.111 1.00 0.00 C ATOM 95 CD PRO A 17 -1.942 -0.842 -5.318 1.00 0.00 C ATOM 0 HA PRO A 17 -4.407 -1.523 -7.509 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.650 0.866 -6.249 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.873 -0.566 -5.264 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.487 1.246 -5.461 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.143 0.435 -4.053 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.962 -0.484 -5.634 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.793 -1.411 -4.400 1.00 0.00 H new ATOM 103 N PRO A 18 -3.924 0.723 -8.916 1.00 0.00 N ATOM 104 CA PRO A 18 -5.370 0.706 -8.792 1.00 0.00 C ATOM 105 C PRO A 18 -6.052 -0.017 -9.969 1.00 0.00 C ATOM 106 O PRO A 18 -7.259 0.109 -10.172 1.00 0.00 O ATOM 107 CB PRO A 18 -5.671 2.196 -8.868 1.00 0.00 C ATOM 108 CG PRO A 18 -4.670 2.721 -9.871 1.00 0.00 C ATOM 109 CD PRO A 18 -3.518 1.722 -9.906 1.00 0.00 C ATOM 0 HA PRO A 18 -5.723 0.189 -7.900 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.695 2.380 -9.192 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.553 2.677 -7.897 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.126 2.821 -10.856 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.315 3.710 -9.582 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.393 1.283 -10.896 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.569 2.190 -9.643 1.00 0.00 H new ATOM 117 N PHE A 19 -5.278 -0.770 -10.733 1.00 0.00 N ATOM 118 CA PHE A 19 -5.797 -1.454 -11.915 1.00 0.00 C ATOM 119 C PHE A 19 -6.091 -2.917 -11.609 1.00 0.00 C ATOM 120 O PHE A 19 -5.899 -3.795 -12.456 1.00 0.00 O ATOM 121 CB PHE A 19 -4.789 -1.354 -13.066 1.00 0.00 C ATOM 122 CG PHE A 19 -4.399 0.057 -13.412 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.104 0.502 -13.203 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.329 0.939 -13.939 1.00 0.00 C ATOM 125 CE1 PHE A 19 -2.743 1.799 -13.514 1.00 0.00 C ATOM 126 CE2 PHE A 19 -4.974 2.237 -14.252 1.00 0.00 C ATOM 127 CZ PHE A 19 -3.680 2.667 -14.039 1.00 0.00 C ATOM 0 H PHE A 19 -4.285 -0.926 -10.559 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.728 -0.969 -12.209 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.892 -1.914 -12.801 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.213 -1.831 -13.950 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.368 -0.173 -12.792 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.343 0.608 -14.107 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.730 2.133 -13.347 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.708 2.914 -14.663 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.400 3.681 -14.283 1.00 0.00 H new ATOM 137 N CYS A 20 -6.572 -3.173 -10.414 1.00 0.00 N ATOM 138 CA CYS A 20 -6.859 -4.526 -9.992 1.00 0.00 C ATOM 139 C CYS A 20 -8.240 -4.958 -10.474 1.00 0.00 C ATOM 140 O CYS A 20 -9.242 -4.761 -9.784 1.00 0.00 O ATOM 141 CB CYS A 20 -6.775 -4.630 -8.476 1.00 0.00 C ATOM 142 SG CYS A 20 -6.360 -6.288 -7.868 1.00 0.00 S ATOM 0 H CYS A 20 -6.774 -2.459 -9.714 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.117 -5.191 -10.434 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.026 -3.925 -8.115 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.731 -4.327 -8.048 1.00 0.00 H new HETATM 147 N NH2 A 21 -8.295 -5.540 -11.660 1.00 0.00 N TER 150 NH2 A 21