USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 15 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 15 ASP C :(NH2R) USER MOD Set 1.1: A 6 THR OG1 : rot -66:sc= 1.49 USER MOD Set 1.2: A 8 SER OG : rot 4:sc= -0.0153 USER MOD Single : A 1 GLY N :NH3+ -170:sc= 0 (180deg=-0.175) USER MOD Single : A 2 HIS : no HD1:sc= -0.161 X(o=-0.16,f=-0.025) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0162 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.172 2.924 1.765 1.00 31.10 N ATOM 2 CA GLY A 1 -6.863 4.140 1.036 1.00 43.35 C ATOM 3 C GLY A 1 -6.549 3.879 -0.423 1.00 21.24 C ATOM 4 O GLY A 1 -7.374 4.142 -1.300 1.00 45.42 O ATOM 0 H3 GLY A 1 -7.542 3.168 2.706 1.00 31.10 H new ATOM 0 HA2 GLY A 1 -7.707 4.826 1.105 1.00 43.35 H new ATOM 0 HA3 GLY A 1 -6.012 4.634 1.505 1.00 43.35 H new ATOM 8 N HIS A 2 -5.355 3.359 -0.686 1.00 4.41 N ATOM 9 CA HIS A 2 -4.933 3.062 -2.051 1.00 11.11 C ATOM 10 C HIS A 2 -3.638 2.257 -2.057 1.00 11.31 C ATOM 11 O HIS A 2 -3.210 1.741 -1.024 1.00 32.24 O ATOM 12 CB HIS A 2 -4.746 4.357 -2.843 1.00 33.11 C ATOM 13 CG HIS A 2 -5.344 4.312 -4.215 1.00 12.31 C ATOM 14 ND1 HIS A 2 -4.659 4.700 -5.347 1.00 62.11 N ATOM 15 CD2 HIS A 2 -6.569 3.921 -4.635 1.00 34.14 C ATOM 16 CE1 HIS A 2 -5.438 4.550 -6.403 1.00 62.11 C ATOM 17 NE2 HIS A 2 -6.604 4.078 -5.998 1.00 42.45 N ATOM 0 H HIS A 2 -4.662 3.134 0.028 1.00 4.41 H new ATOM 0 HA HIS A 2 -5.713 2.465 -2.524 1.00 11.11 H new ATOM 0 HB2 HIS A 2 -5.194 5.181 -2.287 1.00 33.11 H new ATOM 0 HB3 HIS A 2 -3.681 4.571 -2.927 1.00 33.11 H new ATOM 0 HD2 HIS A 2 -7.371 3.553 -4.013 1.00 34.14 H new ATOM 0 HE1 HIS A 2 -5.168 4.775 -7.424 1.00 62.11 H new ATOM 0 HE2 HIS A 2 -7.400 3.865 -6.600 1.00 42.45 H new ATOM 25 N CYS A 3 -3.018 2.151 -3.228 1.00 60.43 N ATOM 26 CA CYS A 3 -1.772 1.407 -3.369 1.00 40.24 C ATOM 27 C CYS A 3 -0.576 2.354 -3.424 1.00 23.11 C ATOM 28 O CYS A 3 -0.373 3.056 -4.416 1.00 12.21 O ATOM 29 CB CYS A 3 -1.811 0.543 -4.631 1.00 4.33 C ATOM 30 SG CYS A 3 -3.255 -0.565 -4.730 1.00 53.25 S ATOM 0 H CYS A 3 -3.358 2.571 -4.093 1.00 60.43 H new ATOM 0 HA CYS A 3 -1.662 0.762 -2.498 1.00 40.24 H new ATOM 0 HB2 CYS A 3 -1.806 1.195 -5.505 1.00 4.33 H new ATOM 0 HB3 CYS A 3 -0.902 -0.057 -4.676 1.00 4.33 H new ATOM 35 N ILE A 4 0.210 2.367 -2.354 1.00 42.12 N ATOM 36 CA ILE A 4 1.386 3.226 -2.282 1.00 40.24 C ATOM 37 C ILE A 4 2.622 2.432 -1.870 1.00 73.35 C ATOM 38 O ILE A 4 2.530 1.347 -1.296 1.00 23.14 O ATOM 39 CB ILE A 4 1.177 4.383 -1.287 1.00 43.13 C ATOM 40 CG1 ILE A 4 0.303 3.928 -0.117 1.00 1.32 C ATOM 41 CG2 ILE A 4 0.551 5.578 -1.990 1.00 72.22 C ATOM 42 CD1 ILE A 4 0.883 2.762 0.652 1.00 11.24 C ATOM 0 H ILE A 4 0.055 1.793 -1.525 1.00 42.12 H new ATOM 0 HA ILE A 4 1.538 3.638 -3.279 1.00 40.24 H new ATOM 0 HB ILE A 4 2.148 4.684 -0.894 1.00 43.13 H new ATOM 0 HG12 ILE A 4 0.157 4.766 0.565 1.00 1.32 H new ATOM 0 HG13 ILE A 4 -0.681 3.650 -0.495 1.00 1.32 H new ATOM 0 HG21 ILE A 4 0.409 6.388 -1.274 1.00 72.22 H new ATOM 0 HG22 ILE A 4 1.208 5.914 -2.792 1.00 72.22 H new ATOM 0 HG23 ILE A 4 -0.414 5.290 -2.408 1.00 72.22 H new ATOM 0 HD11 ILE A 4 0.211 2.493 1.467 1.00 11.24 H new ATOM 0 HD12 ILE A 4 1.003 1.909 -0.016 1.00 11.24 H new ATOM 0 HD13 ILE A 4 1.854 3.042 1.060 1.00 11.24 H new ATOM 54 N PRO A 5 3.807 2.987 -2.166 1.00 35.04 N ATOM 55 CA PRO A 5 5.084 2.350 -1.833 1.00 54.23 C ATOM 56 C PRO A 5 5.354 2.341 -0.332 1.00 22.13 C ATOM 57 O PRO A 5 4.878 3.209 0.400 1.00 40.35 O ATOM 58 CB PRO A 5 6.114 3.221 -2.556 1.00 70.34 C ATOM 59 CG PRO A 5 5.460 4.554 -2.684 1.00 3.35 C ATOM 60 CD PRO A 5 3.991 4.279 -2.848 1.00 31.14 C ATOM 0 HA PRO A 5 5.106 1.302 -2.132 1.00 54.23 H new ATOM 0 HB2 PRO A 5 7.043 3.288 -1.990 1.00 70.34 H new ATOM 0 HB3 PRO A 5 6.366 2.808 -3.533 1.00 70.34 H new ATOM 0 HG2 PRO A 5 5.646 5.167 -1.802 1.00 3.35 H new ATOM 0 HG3 PRO A 5 5.853 5.101 -3.541 1.00 3.35 H new ATOM 0 HD2 PRO A 5 3.383 5.062 -2.396 1.00 31.14 H new ATOM 0 HD3 PRO A 5 3.708 4.222 -3.899 1.00 31.14 H new ATOM 68 N THR A 6 6.119 1.353 0.121 1.00 2.13 N ATOM 69 CA THR A 6 6.451 1.230 1.535 1.00 60.13 C ATOM 70 C THR A 6 7.876 0.721 1.723 1.00 71.41 C ATOM 71 O THR A 6 8.571 0.417 0.753 1.00 10.40 O ATOM 72 CB THR A 6 5.480 0.280 2.260 1.00 4.14 C ATOM 73 OG1 THR A 6 5.812 -1.081 1.962 1.00 3.03 O ATOM 74 CG2 THR A 6 4.042 0.558 1.847 1.00 73.34 C ATOM 0 H THR A 6 6.521 0.626 -0.471 1.00 2.13 H new ATOM 0 HA THR A 6 6.363 2.227 1.967 1.00 60.13 H new ATOM 0 HB THR A 6 5.573 0.450 3.333 1.00 4.14 H new ATOM 0 HG1 THR A 6 5.647 -1.257 1.012 1.00 3.03 H new ATOM 0 HG21 THR A 6 3.374 -0.125 2.372 1.00 73.34 H new ATOM 0 HG22 THR A 6 3.783 1.586 2.101 1.00 73.34 H new ATOM 0 HG23 THR A 6 3.938 0.413 0.772 1.00 73.34 H new ATOM 82 N THR A 7 8.307 0.631 2.977 1.00 42.32 N ATOM 83 CA THR A 7 9.650 0.160 3.292 1.00 73.31 C ATOM 84 C THR A 7 9.916 -1.201 2.661 1.00 12.42 C ATOM 85 O THR A 7 11.044 -1.505 2.272 1.00 14.14 O ATOM 86 CB THR A 7 9.867 0.059 4.814 1.00 42.22 C ATOM 87 OG1 THR A 7 8.669 -0.399 5.451 1.00 60.10 O ATOM 88 CG2 THR A 7 10.271 1.407 5.394 1.00 23.42 C ATOM 0 H THR A 7 7.745 0.878 3.792 1.00 42.32 H new ATOM 0 HA THR A 7 10.346 0.891 2.881 1.00 73.31 H new ATOM 0 HB THR A 7 10.671 -0.654 4.997 1.00 42.22 H new ATOM 0 HG1 THR A 7 8.816 -0.462 6.418 1.00 60.10 H new ATOM 0 HG21 THR A 7 10.419 1.311 6.470 1.00 23.42 H new ATOM 0 HG22 THR A 7 11.199 1.740 4.929 1.00 23.42 H new ATOM 0 HG23 THR A 7 9.485 2.137 5.199 1.00 23.42 H new ATOM 96 N SER A 8 8.872 -2.018 2.563 1.00 63.13 N ATOM 97 CA SER A 8 8.995 -3.349 1.981 1.00 12.11 C ATOM 98 C SER A 8 8.691 -3.320 0.486 1.00 71.24 C ATOM 99 O SER A 8 9.145 -4.179 -0.269 1.00 72.14 O ATOM 100 CB SER A 8 8.051 -4.326 2.686 1.00 44.21 C ATOM 101 OG SER A 8 6.737 -3.802 2.759 1.00 71.41 O ATOM 0 H SER A 8 7.932 -1.781 2.879 1.00 63.13 H new ATOM 0 HA SER A 8 10.023 -3.684 2.118 1.00 12.11 H new ATOM 0 HB2 SER A 8 8.038 -5.275 2.150 1.00 44.21 H new ATOM 0 HB3 SER A 8 8.420 -4.532 3.691 1.00 44.21 H new ATOM 0 HG SER A 8 6.700 -2.945 2.285 1.00 71.41 H new ATOM 107 N GLY A 9 7.918 -2.323 0.065 1.00 53.20 N ATOM 108 CA GLY A 9 7.565 -2.198 -1.337 1.00 42.52 C ATOM 109 C GLY A 9 6.155 -1.682 -1.536 1.00 25.24 C ATOM 110 O GLY A 9 5.504 -1.214 -0.602 1.00 30.13 O ATOM 0 H GLY A 9 7.530 -1.600 0.670 1.00 53.20 H new ATOM 0 HA2 GLY A 9 8.268 -1.524 -1.827 1.00 42.52 H new ATOM 0 HA3 GLY A 9 7.665 -3.169 -1.822 1.00 42.52 H new ATOM 114 N PRO A 10 5.661 -1.764 -2.781 1.00 22.35 N ATOM 115 CA PRO A 10 4.313 -1.306 -3.129 1.00 62.34 C ATOM 116 C PRO A 10 3.226 -2.195 -2.535 1.00 13.33 C ATOM 117 O PRO A 10 3.114 -3.370 -2.885 1.00 34.24 O ATOM 118 CB PRO A 10 4.294 -1.388 -4.658 1.00 52.42 C ATOM 119 CG PRO A 10 5.311 -2.425 -4.994 1.00 73.14 C ATOM 120 CD PRO A 10 6.381 -2.311 -3.944 1.00 33.10 C ATOM 0 HA PRO A 10 4.109 -0.309 -2.739 1.00 62.34 H new ATOM 0 HB2 PRO A 10 3.307 -1.667 -5.027 1.00 52.42 H new ATOM 0 HB3 PRO A 10 4.544 -0.428 -5.109 1.00 52.42 H new ATOM 0 HG2 PRO A 10 4.868 -3.421 -4.993 1.00 73.14 H new ATOM 0 HG3 PRO A 10 5.722 -2.260 -5.990 1.00 73.14 H new ATOM 0 HD2 PRO A 10 6.829 -3.279 -3.720 1.00 33.10 H new ATOM 0 HD3 PRO A 10 7.189 -1.652 -4.263 1.00 33.10 H new ATOM 128 N ILE A 11 2.430 -1.628 -1.636 1.00 35.01 N ATOM 129 CA ILE A 11 1.352 -2.370 -0.995 1.00 72.45 C ATOM 130 C ILE A 11 -0.007 -1.762 -1.326 1.00 23.32 C ATOM 131 O ILE A 11 -0.156 -0.541 -1.385 1.00 54.13 O ATOM 132 CB ILE A 11 1.525 -2.406 0.535 1.00 21.13 C ATOM 133 CG1 ILE A 11 2.938 -2.864 0.900 1.00 63.04 C ATOM 134 CG2 ILE A 11 0.487 -3.323 1.164 1.00 51.25 C ATOM 135 CD1 ILE A 11 3.247 -4.279 0.461 1.00 72.12 C ATOM 0 H ILE A 11 2.511 -0.657 -1.335 1.00 35.01 H new ATOM 0 HA ILE A 11 1.397 -3.388 -1.382 1.00 72.45 H new ATOM 0 HB ILE A 11 1.377 -1.399 0.926 1.00 21.13 H new ATOM 0 HG12 ILE A 11 3.660 -2.185 0.446 1.00 63.04 H new ATOM 0 HG13 ILE A 11 3.067 -2.791 1.980 1.00 63.04 H new ATOM 0 HG21 ILE A 11 0.622 -3.338 2.245 1.00 51.25 H new ATOM 0 HG22 ILE A 11 -0.512 -2.957 0.928 1.00 51.25 H new ATOM 0 HG23 ILE A 11 0.606 -4.332 0.770 1.00 51.25 H new ATOM 0 HD11 ILE A 11 4.265 -4.536 0.753 1.00 72.12 H new ATOM 0 HD12 ILE A 11 2.548 -4.968 0.936 1.00 72.12 H new ATOM 0 HD13 ILE A 11 3.150 -4.353 -0.622 1.00 72.12 H new ATOM 147 N CYS A 12 -0.997 -2.622 -1.543 1.00 73.30 N ATOM 148 CA CYS A 12 -2.345 -2.172 -1.868 1.00 52.14 C ATOM 149 C CYS A 12 -3.260 -2.272 -0.651 1.00 11.13 C ATOM 150 O CYS A 12 -3.759 -3.349 -0.322 1.00 24.24 O ATOM 151 CB CYS A 12 -2.917 -2.998 -3.021 1.00 34.02 C ATOM 152 SG CYS A 12 -2.353 -2.467 -4.669 1.00 1.32 S ATOM 0 H CYS A 12 -0.890 -3.635 -1.499 1.00 73.30 H new ATOM 0 HA CYS A 12 -2.289 -1.127 -2.173 1.00 52.14 H new ATOM 0 HB2 CYS A 12 -2.644 -4.043 -2.875 1.00 34.02 H new ATOM 0 HB3 CYS A 12 -4.005 -2.945 -2.987 1.00 34.02 H new ATOM 157 N LEU A 13 -3.476 -1.144 0.015 1.00 73.45 N ATOM 158 CA LEU A 13 -4.332 -1.103 1.196 1.00 41.34 C ATOM 159 C LEU A 13 -5.784 -0.843 0.808 1.00 64.33 C ATOM 160 O LEU A 13 -6.079 0.089 0.059 1.00 34.33 O ATOM 161 CB LEU A 13 -3.849 -0.021 2.163 1.00 61.13 C ATOM 162 CG LEU A 13 -2.604 -0.360 2.984 1.00 31.13 C ATOM 163 CD1 LEU A 13 -1.375 -0.418 2.090 1.00 55.41 C ATOM 164 CD2 LEU A 13 -2.408 0.655 4.100 1.00 53.30 C ATOM 0 H LEU A 13 -3.070 -0.244 -0.242 1.00 73.45 H new ATOM 0 HA LEU A 13 -4.275 -2.074 1.689 1.00 41.34 H new ATOM 0 HB2 LEU A 13 -3.647 0.885 1.591 1.00 61.13 H new ATOM 0 HB3 LEU A 13 -4.661 0.211 2.852 1.00 61.13 H new ATOM 0 HG LEU A 13 -2.746 -1.342 3.435 1.00 31.13 H new ATOM 0 HD11 LEU A 13 -0.499 -0.660 2.691 1.00 55.41 H new ATOM 0 HD12 LEU A 13 -1.515 -1.184 1.328 1.00 55.41 H new ATOM 0 HD13 LEU A 13 -1.229 0.549 1.609 1.00 55.41 H new ATOM 0 HD21 LEU A 13 -1.518 0.398 4.674 1.00 53.30 H new ATOM 0 HD22 LEU A 13 -2.288 1.650 3.670 1.00 53.30 H new ATOM 0 HD23 LEU A 13 -3.278 0.646 4.757 1.00 53.30 H new ATOM 176 N ARG A 14 -6.686 -1.671 1.323 1.00 54.42 N ATOM 177 CA ARG A 14 -8.107 -1.531 1.031 1.00 74.44 C ATOM 178 C ARG A 14 -8.691 -0.313 1.743 1.00 15.23 C ATOM 179 O ARG A 14 -9.833 0.074 1.498 1.00 10.03 O ATOM 180 CB ARG A 14 -8.864 -2.792 1.452 1.00 22.51 C ATOM 181 CG ARG A 14 -8.425 -4.042 0.706 1.00 74.12 C ATOM 182 CD ARG A 14 -8.521 -3.854 -0.800 1.00 15.44 C ATOM 183 NE ARG A 14 -8.151 -5.066 -1.527 1.00 73.34 N ATOM 184 CZ ARG A 14 -8.323 -5.219 -2.835 1.00 3.30 C ATOM 185 NH1 ARG A 14 -8.854 -4.242 -3.556 1.00 65.54 N ATOM 186 NH2 ARG A 14 -7.961 -6.351 -3.425 1.00 13.45 N ATOM 0 H ARG A 14 -6.458 -2.446 1.945 1.00 54.42 H new ATOM 0 HA ARG A 14 -8.219 -1.391 -0.044 1.00 74.44 H new ATOM 0 HB2 ARG A 14 -8.725 -2.949 2.522 1.00 22.51 H new ATOM 0 HB3 ARG A 14 -9.931 -2.637 1.289 1.00 22.51 H new ATOM 0 HG2 ARG A 14 -7.399 -4.288 0.978 1.00 74.12 H new ATOM 0 HG3 ARG A 14 -9.046 -4.885 1.009 1.00 74.12 H new ATOM 0 HD2 ARG A 14 -9.539 -3.568 -1.066 1.00 15.44 H new ATOM 0 HD3 ARG A 14 -7.870 -3.035 -1.105 1.00 15.44 H new ATOM 0 HE ARG A 14 -7.738 -5.837 -1.001 1.00 73.34 H new ATOM 0 HH11 ARG A 14 -9.132 -3.370 -3.107 1.00 65.54 H new ATOM 0 HH12 ARG A 14 -8.985 -4.363 -4.560 1.00 65.54 H new ATOM 0 HH21 ARG A 14 -7.550 -7.105 -2.874 1.00 13.45 H new ATOM 0 HH22 ARG A 14 -8.094 -6.468 -4.430 1.00 13.45 H new ATOM 200 N ASP A 15 -7.899 0.284 2.628 1.00 25.42 N ATOM 201 CA ASP A 15 -8.336 1.458 3.375 1.00 14.41 C ATOM 202 C ASP A 15 -8.290 2.707 2.502 1.00 70.44 C ATOM 203 O ASP A 15 -9.305 3.379 2.309 1.00 64.11 O ATOM 204 CB ASP A 15 -7.461 1.654 4.614 1.00 74.00 C ATOM 205 CG ASP A 15 -8.250 1.539 5.905 1.00 23.43 C ATOM 206 OD1 ASP A 15 -8.442 0.402 6.384 1.00 62.21 O ATOM 207 OD2 ASP A 15 -8.675 2.587 6.434 1.00 12.20 O ATOM 0 H ASP A 15 -6.952 -0.026 2.845 1.00 25.42 H new ATOM 0 HA ASP A 15 -9.367 1.295 3.689 1.00 14.41 H new ATOM 0 HB2 ASP A 15 -6.663 0.912 4.612 1.00 74.00 H new ATOM 0 HB3 ASP A 15 -6.986 2.634 4.568 1.00 74.00 H new TER 212 ASP A 15