USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 6 THR OG1 : rot -65:sc= 1.19 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0.00205 USER MOD Single : A 2 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-1.9) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00926 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.409 3.364 -0.697 1.00 63.31 N ATOM 9 CA HIS A 2 -4.911 3.120 -2.047 1.00 41.31 C ATOM 10 C HIS A 2 -3.617 2.312 -2.010 1.00 52.53 C ATOM 11 O HIS A 2 -3.207 1.824 -0.956 1.00 35.14 O ATOM 12 CB HIS A 2 -4.678 4.443 -2.775 1.00 62.12 C ATOM 13 CG HIS A 2 -3.672 5.328 -2.105 1.00 1.54 C ATOM 14 ND1 HIS A 2 -3.301 6.558 -2.603 1.00 24.41 N ATOM 15 CD2 HIS A 2 -2.960 5.155 -0.967 1.00 15.43 C ATOM 16 CE1 HIS A 2 -2.403 7.104 -1.802 1.00 12.04 C ATOM 17 NE2 HIS A 2 -2.179 6.271 -0.801 1.00 41.03 N ATOM 0 HA HIS A 2 -5.664 2.545 -2.587 1.00 41.31 H new ATOM 0 HB2 HIS A 2 -4.346 4.235 -3.792 1.00 62.12 H new ATOM 0 HB3 HIS A 2 -5.625 4.977 -2.852 1.00 62.12 H new ATOM 0 HD2 HIS A 2 -2.999 4.298 -0.311 1.00 15.43 H new ATOM 0 HE1 HIS A 2 -1.933 8.066 -1.942 1.00 12.04 H new ATOM 0 HE2 HIS A 2 -1.531 6.432 -0.030 1.00 41.03 H new ATOM 25 N CYS A 3 -2.978 2.173 -3.167 1.00 72.14 N ATOM 26 CA CYS A 3 -1.731 1.424 -3.268 1.00 71.43 C ATOM 27 C CYS A 3 -0.534 2.368 -3.340 1.00 1.04 C ATOM 28 O CYS A 3 -0.343 3.069 -4.335 1.00 1.44 O ATOM 29 CB CYS A 3 -1.756 0.517 -4.500 1.00 52.12 C ATOM 30 SG CYS A 3 -3.261 -0.499 -4.645 1.00 2.12 S ATOM 0 H CYS A 3 -3.304 2.570 -4.048 1.00 72.14 H new ATOM 0 HA CYS A 3 -1.631 0.808 -2.374 1.00 71.43 H new ATOM 0 HB2 CYS A 3 -1.659 1.133 -5.394 1.00 52.12 H new ATOM 0 HB3 CYS A 3 -0.888 -0.141 -4.471 1.00 52.12 H new ATOM 35 N ILE A 4 0.269 2.378 -2.281 1.00 23.44 N ATOM 36 CA ILE A 4 1.447 3.233 -2.226 1.00 40.21 C ATOM 37 C ILE A 4 2.687 2.437 -1.834 1.00 3.14 C ATOM 38 O ILE A 4 2.600 1.350 -1.261 1.00 45.43 O ATOM 39 CB ILE A 4 1.257 4.390 -1.227 1.00 3.42 C ATOM 40 CG1 ILE A 4 0.397 3.936 -0.045 1.00 64.44 C ATOM 41 CG2 ILE A 4 0.627 5.590 -1.919 1.00 1.33 C ATOM 42 CD1 ILE A 4 0.983 2.768 0.715 1.00 31.02 C ATOM 0 H ILE A 4 0.125 1.804 -1.450 1.00 23.44 H new ATOM 0 HA ILE A 4 1.584 3.645 -3.226 1.00 40.21 H new ATOM 0 HB ILE A 4 2.235 4.687 -0.847 1.00 3.42 H new ATOM 0 HG12 ILE A 4 0.263 4.774 0.639 1.00 64.44 H new ATOM 0 HG13 ILE A 4 -0.593 3.662 -0.410 1.00 64.44 H new ATOM 0 HG21 ILE A 4 0.499 6.399 -1.200 1.00 1.33 H new ATOM 0 HG22 ILE A 4 1.275 5.924 -2.730 1.00 1.33 H new ATOM 0 HG23 ILE A 4 -0.345 5.308 -2.324 1.00 1.33 H new ATOM 0 HD11 ILE A 4 0.321 2.501 1.538 1.00 31.02 H new ATOM 0 HD12 ILE A 4 1.091 1.915 0.045 1.00 31.02 H new ATOM 0 HD13 ILE A 4 1.960 3.045 1.111 1.00 31.02 H new ATOM 54 N PRO A 5 3.869 2.988 -2.148 1.00 2.12 N ATOM 55 CA PRO A 5 5.149 2.347 -1.835 1.00 5.14 C ATOM 56 C PRO A 5 5.442 2.334 -0.339 1.00 0.12 C ATOM 57 O PRO A 5 4.976 3.199 0.403 1.00 55.02 O ATOM 58 CB PRO A 5 6.171 3.216 -2.572 1.00 25.32 C ATOM 59 CG PRO A 5 5.518 4.550 -2.689 1.00 43.04 C ATOM 60 CD PRO A 5 4.046 4.280 -2.831 1.00 2.20 C ATOM 0 HA PRO A 5 5.163 1.299 -2.136 1.00 5.14 H new ATOM 0 HB2 PRO A 5 7.108 3.281 -2.019 1.00 25.32 H new ATOM 0 HB3 PRO A 5 6.408 2.803 -3.553 1.00 25.32 H new ATOM 0 HG2 PRO A 5 5.719 5.161 -1.809 1.00 43.04 H new ATOM 0 HG3 PRO A 5 5.899 5.097 -3.551 1.00 43.04 H new ATOM 0 HD2 PRO A 5 3.447 5.064 -2.368 1.00 2.20 H new ATOM 0 HD3 PRO A 5 3.747 4.226 -3.878 1.00 2.20 H new ATOM 68 N THR A 6 6.217 1.346 0.100 1.00 73.45 N ATOM 69 CA THR A 6 6.571 1.221 1.508 1.00 73.32 C ATOM 70 C THR A 6 7.996 0.704 1.673 1.00 31.43 C ATOM 71 O THR A 6 8.679 0.412 0.692 1.00 25.03 O ATOM 72 CB THR A 6 5.605 0.277 2.249 1.00 43.10 C ATOM 73 OG1 THR A 6 5.925 -1.085 1.947 1.00 10.13 O ATOM 74 CG2 THR A 6 4.163 0.564 1.858 1.00 25.55 C ATOM 0 H THR A 6 6.611 0.621 -0.500 1.00 73.45 H new ATOM 0 HA THR A 6 6.497 2.218 1.942 1.00 73.32 H new ATOM 0 HB THR A 6 5.715 0.447 3.320 1.00 43.10 H new ATOM 0 HG1 THR A 6 5.763 -1.256 0.996 1.00 10.13 H new ATOM 0 HG21 THR A 6 3.499 -0.115 2.393 1.00 25.55 H new ATOM 0 HG22 THR A 6 3.914 1.594 2.115 1.00 25.55 H new ATOM 0 HG23 THR A 6 4.041 0.419 0.785 1.00 25.55 H new ATOM 82 N THR A 7 8.438 0.592 2.922 1.00 5.44 N ATOM 83 CA THR A 7 9.782 0.109 3.215 1.00 64.24 C ATOM 84 C THR A 7 10.028 -1.255 2.581 1.00 63.33 C ATOM 85 O THR A 7 11.146 -1.567 2.171 1.00 1.35 O ATOM 86 CB THR A 7 10.024 0.009 4.733 1.00 14.24 C ATOM 87 OG1 THR A 7 8.836 -0.452 5.388 1.00 44.54 O ATOM 88 CG2 THR A 7 10.436 1.355 5.306 1.00 73.44 C ATOM 0 H THR A 7 7.885 0.829 3.746 1.00 5.44 H new ATOM 0 HA THR A 7 10.477 0.833 2.790 1.00 64.24 H new ATOM 0 HB THR A 7 10.832 -0.702 4.904 1.00 14.24 H new ATOM 0 HG1 THR A 7 8.998 -0.515 6.353 1.00 44.54 H new ATOM 0 HG21 THR A 7 10.601 1.258 6.379 1.00 73.44 H new ATOM 0 HG22 THR A 7 11.356 1.689 4.826 1.00 73.44 H new ATOM 0 HG23 THR A 7 9.647 2.085 5.125 1.00 73.44 H new ATOM 96 N SER A 8 8.976 -2.063 2.502 1.00 1.43 N ATOM 97 CA SER A 8 9.079 -3.396 1.919 1.00 15.13 C ATOM 98 C SER A 8 8.748 -3.366 0.430 1.00 74.14 C ATOM 99 O SER A 8 9.159 -4.243 -0.327 1.00 44.52 O ATOM 100 CB SER A 8 8.140 -4.365 2.642 1.00 41.34 C ATOM 101 OG SER A 8 6.825 -3.843 2.714 1.00 60.32 O ATOM 0 H SER A 8 8.043 -1.818 2.834 1.00 1.43 H new ATOM 0 HA SER A 8 10.107 -3.739 2.038 1.00 15.13 H new ATOM 0 HB2 SER A 8 8.127 -5.321 2.119 1.00 41.34 H new ATOM 0 HB3 SER A 8 8.514 -4.556 3.648 1.00 41.34 H new ATOM 0 HG SER A 8 6.245 -4.481 3.179 1.00 60.32 H new ATOM 107 N GLY A 9 8.000 -2.346 0.017 1.00 72.11 N ATOM 108 CA GLY A 9 7.626 -2.219 -1.379 1.00 73.54 C ATOM 109 C GLY A 9 6.214 -1.693 -1.556 1.00 14.54 C ATOM 110 O GLY A 9 5.585 -1.216 -0.612 1.00 34.51 O ATOM 0 H GLY A 9 7.647 -1.606 0.624 1.00 72.11 H new ATOM 0 HA2 GLY A 9 8.325 -1.549 -1.880 1.00 73.54 H new ATOM 0 HA3 GLY A 9 7.712 -3.191 -1.865 1.00 73.54 H new ATOM 114 N PRO A 10 5.698 -1.778 -2.790 1.00 74.12 N ATOM 115 CA PRO A 10 4.347 -1.311 -3.116 1.00 31.02 C ATOM 116 C PRO A 10 3.265 -2.189 -2.497 1.00 71.20 C ATOM 117 O PRO A 10 3.136 -3.365 -2.840 1.00 74.41 O ATOM 118 CB PRO A 10 4.300 -1.401 -4.643 1.00 61.44 C ATOM 119 CG PRO A 10 5.301 -2.446 -4.993 1.00 1.44 C ATOM 120 CD PRO A 10 6.391 -2.335 -3.962 1.00 5.43 C ATOM 0 HA PRO A 10 4.157 -0.310 -2.728 1.00 31.02 H new ATOM 0 HB2 PRO A 10 3.304 -1.674 -4.993 1.00 61.44 H new ATOM 0 HB3 PRO A 10 4.549 -0.445 -5.104 1.00 61.44 H new ATOM 0 HG2 PRO A 10 4.850 -3.438 -4.980 1.00 1.44 H new ATOM 0 HG3 PRO A 10 5.695 -2.288 -5.997 1.00 1.44 H new ATOM 0 HD2 PRO A 10 6.836 -3.305 -3.742 1.00 5.43 H new ATOM 0 HD3 PRO A 10 7.198 -1.684 -4.299 1.00 5.43 H new ATOM 128 N ILE A 11 2.490 -1.611 -1.586 1.00 13.35 N ATOM 129 CA ILE A 11 1.418 -2.342 -0.921 1.00 20.43 C ATOM 130 C ILE A 11 0.055 -1.748 -1.261 1.00 10.12 C ATOM 131 O ILE A 11 -0.104 -0.529 -1.331 1.00 24.23 O ATOM 132 CB ILE A 11 1.599 -2.339 0.609 1.00 4.34 C ATOM 133 CG1 ILE A 11 0.606 -3.303 1.263 1.00 44.25 C ATOM 134 CG2 ILE A 11 1.423 -0.933 1.161 1.00 61.11 C ATOM 135 CD1 ILE A 11 0.774 -3.416 2.762 1.00 20.30 C ATOM 0 H ILE A 11 2.584 -0.639 -1.291 1.00 13.35 H new ATOM 0 HA ILE A 11 1.465 -3.369 -1.282 1.00 20.43 H new ATOM 0 HB ILE A 11 2.610 -2.675 0.841 1.00 4.34 H new ATOM 0 HG12 ILE A 11 -0.409 -2.972 1.043 1.00 44.25 H new ATOM 0 HG13 ILE A 11 0.723 -4.291 0.817 1.00 44.25 H new ATOM 0 HG21 ILE A 11 1.554 -0.948 2.243 1.00 61.11 H new ATOM 0 HG22 ILE A 11 2.165 -0.271 0.715 1.00 61.11 H new ATOM 0 HG23 ILE A 11 0.423 -0.571 0.921 1.00 61.11 H new ATOM 0 HD11 ILE A 11 0.038 -4.115 3.159 1.00 20.30 H new ATOM 0 HD12 ILE A 11 1.777 -3.777 2.990 1.00 20.30 H new ATOM 0 HD13 ILE A 11 0.628 -2.437 3.219 1.00 20.30 H new ATOM 147 N CYS A 12 -0.928 -2.618 -1.469 1.00 11.31 N ATOM 148 CA CYS A 12 -2.279 -2.182 -1.801 1.00 10.51 C ATOM 149 C CYS A 12 -3.185 -2.240 -0.574 1.00 52.11 C ATOM 150 O CYS A 12 -3.548 -3.320 -0.107 1.00 20.24 O ATOM 151 CB CYS A 12 -2.858 -3.052 -2.918 1.00 72.45 C ATOM 152 SG CYS A 12 -2.510 -2.435 -4.596 1.00 4.20 S ATOM 0 H CYS A 12 -0.814 -3.630 -1.413 1.00 11.31 H new ATOM 0 HA CYS A 12 -2.227 -1.149 -2.145 1.00 10.51 H new ATOM 0 HB2 CYS A 12 -2.457 -4.061 -2.823 1.00 72.45 H new ATOM 0 HB3 CYS A 12 -3.938 -3.124 -2.785 1.00 72.45 H new ATOM 157 N LEU A 13 -3.546 -1.071 -0.058 1.00 14.30 N ATOM 158 CA LEU A 13 -4.410 -0.987 1.116 1.00 24.42 C ATOM 159 C LEU A 13 -5.879 -0.945 0.707 1.00 21.54 C ATOM 160 O LEU A 13 -6.243 -0.299 -0.277 1.00 42.34 O ATOM 161 CB LEU A 13 -4.063 0.252 1.942 1.00 62.24 C ATOM 162 CG LEU A 13 -2.999 0.062 3.022 1.00 41.42 C ATOM 163 CD1 LEU A 13 -2.713 1.378 3.728 1.00 74.01 C ATOM 164 CD2 LEU A 13 -3.437 -0.999 4.022 1.00 61.41 C ATOM 0 H LEU A 13 -3.255 -0.168 -0.433 1.00 14.30 H new ATOM 0 HA LEU A 13 -4.245 -1.877 1.723 1.00 24.42 H new ATOM 0 HB2 LEU A 13 -3.726 1.035 1.262 1.00 62.24 H new ATOM 0 HB3 LEU A 13 -4.974 0.614 2.418 1.00 62.24 H new ATOM 0 HG LEU A 13 -2.080 -0.276 2.544 1.00 41.42 H new ATOM 0 HD11 LEU A 13 -1.953 1.222 4.494 1.00 74.01 H new ATOM 0 HD12 LEU A 13 -2.354 2.109 3.004 1.00 74.01 H new ATOM 0 HD13 LEU A 13 -3.627 1.747 4.194 1.00 74.01 H new ATOM 0 HD21 LEU A 13 -2.667 -1.121 4.784 1.00 61.41 H new ATOM 0 HD22 LEU A 13 -4.369 -0.691 4.495 1.00 61.41 H new ATOM 0 HD23 LEU A 13 -3.589 -1.946 3.504 1.00 61.41 H new ATOM 176 N ARG A 14 -6.720 -1.636 1.469 1.00 71.32 N ATOM 177 CA ARG A 14 -8.151 -1.675 1.188 1.00 4.31 C ATOM 178 C ARG A 14 -8.896 -0.622 2.002 1.00 65.04 C ATOM 179 O ARG A 14 -10.092 -0.752 2.257 1.00 34.24 O ATOM 180 CB ARG A 14 -8.713 -3.065 1.494 1.00 33.02 C ATOM 181 CG ARG A 14 -8.091 -4.172 0.658 1.00 30.25 C ATOM 182 CD ARG A 14 -8.205 -3.877 -0.830 1.00 51.13 C ATOM 183 NE ARG A 14 -7.713 -4.984 -1.646 1.00 41.51 N ATOM 184 CZ ARG A 14 -8.369 -6.127 -1.806 1.00 22.31 C ATOM 185 NH1 ARG A 14 -9.539 -6.313 -1.210 1.00 62.22 N ATOM 186 NH2 ARG A 14 -7.856 -7.087 -2.564 1.00 24.41 N ATOM 0 H ARG A 14 -6.436 -2.177 2.286 1.00 71.32 H new ATOM 0 HA ARG A 14 -8.294 -1.456 0.130 1.00 4.31 H new ATOM 0 HB2 ARG A 14 -8.556 -3.287 2.550 1.00 33.02 H new ATOM 0 HB3 ARG A 14 -9.790 -3.057 1.327 1.00 33.02 H new ATOM 0 HG2 ARG A 14 -7.041 -4.287 0.928 1.00 30.25 H new ATOM 0 HG3 ARG A 14 -8.583 -5.119 0.881 1.00 30.25 H new ATOM 0 HD2 ARG A 14 -9.247 -3.676 -1.081 1.00 51.13 H new ATOM 0 HD3 ARG A 14 -7.641 -2.974 -1.065 1.00 51.13 H new ATOM 0 HE ARG A 14 -6.816 -4.873 -2.119 1.00 41.51 H new ATOM 0 HH11 ARG A 14 -9.937 -5.577 -0.627 1.00 62.22 H new ATOM 0 HH12 ARG A 14 -10.041 -7.192 -1.335 1.00 62.22 H new ATOM 0 HH21 ARG A 14 -6.957 -6.947 -3.025 1.00 24.41 H new ATOM 0 HH22 ARG A 14 -8.361 -7.965 -2.686 1.00 24.41 H new ATOM 200 N ASP A 15 -8.179 0.420 2.408 1.00 3.01 N ATOM 201 CA ASP A 15 -8.771 1.496 3.192 1.00 72.53 C ATOM 202 C ASP A 15 -8.224 2.853 2.755 1.00 34.35 C ATOM 203 O ASP A 15 -8.286 3.828 3.504 1.00 15.01 O ATOM 204 CB ASP A 15 -8.500 1.279 4.682 1.00 24.32 C ATOM 205 CG ASP A 15 -9.679 1.676 5.549 1.00 3.42 C ATOM 206 OD1 ASP A 15 -9.956 2.889 5.654 1.00 2.32 O ATOM 207 OD2 ASP A 15 -10.323 0.773 6.123 1.00 21.12 O ATOM 0 H ASP A 15 -7.187 0.542 2.207 1.00 3.01 H new ATOM 0 HA ASP A 15 -9.847 1.486 3.021 1.00 72.53 H new ATOM 0 HB2 ASP A 15 -8.262 0.230 4.856 1.00 24.32 H new ATOM 0 HB3 ASP A 15 -7.625 1.858 4.977 1.00 24.32 H new