USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Set 1.1: A 4 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -130:sc= -0.226 (180deg=-2.01) USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 13 ASN : amide:sc= -0.389 K(o=-0.39,f=-1.1) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.243 -0.406 0.588 1.00 11.24 N ATOM 2 CA GLY A 1 2.159 -0.694 -0.842 1.00 35.22 C ATOM 3 C GLY A 1 3.450 -0.249 -1.507 1.00 74.31 C ATOM 4 O GLY A 1 4.288 -1.060 -1.867 1.00 40.01 O ATOM 0 H3 GLY A 1 1.364 -0.707 1.055 1.00 11.24 H new ATOM 0 HA2 GLY A 1 1.999 -1.760 -1.004 1.00 35.22 H new ATOM 0 HA3 GLY A 1 1.309 -0.174 -1.283 1.00 35.22 H new ATOM 8 N PHE A 2 3.643 1.060 -1.560 1.00 75.42 N ATOM 9 CA PHE A 2 4.958 1.701 -1.547 1.00 72.21 C ATOM 10 C PHE A 2 4.561 3.118 -1.153 1.00 65.45 C ATOM 11 O PHE A 2 3.429 3.490 -1.452 1.00 1.11 O ATOM 12 CB PHE A 2 5.629 1.699 -2.925 1.00 33.31 C ATOM 13 CG PHE A 2 7.026 2.249 -2.903 1.00 72.33 C ATOM 14 CD1 PHE A 2 8.092 1.437 -2.476 1.00 25.03 C ATOM 15 CD2 PHE A 2 7.282 3.582 -3.274 1.00 21.53 C ATOM 16 CE1 PHE A 2 9.407 1.952 -2.395 1.00 65.41 C ATOM 17 CE2 PHE A 2 8.590 4.119 -3.190 1.00 10.44 C ATOM 18 CZ PHE A 2 9.656 3.299 -2.748 1.00 34.30 C ATOM 0 H PHE A 2 2.873 1.727 -1.615 1.00 75.42 H new ATOM 0 HA PHE A 2 5.681 1.209 -0.896 1.00 72.21 H new ATOM 0 HB2 PHE A 2 5.653 0.679 -3.309 1.00 33.31 H new ATOM 0 HB3 PHE A 2 5.025 2.286 -3.617 1.00 33.31 H new ATOM 0 HD1 PHE A 2 7.904 0.408 -2.207 1.00 25.03 H new ATOM 0 HD2 PHE A 2 6.472 4.203 -3.627 1.00 21.53 H new ATOM 0 HE1 PHE A 2 10.218 1.319 -2.065 1.00 65.41 H new ATOM 0 HE2 PHE A 2 8.773 5.148 -3.462 1.00 10.44 H new ATOM 0 HZ PHE A 2 10.656 3.701 -2.681 1.00 34.30 H new ATOM 28 N GLY A 3 5.419 3.919 -0.533 1.00 33.41 N ATOM 29 CA GLY A 3 5.049 5.294 -0.236 1.00 55.52 C ATOM 30 C GLY A 3 5.601 5.880 1.046 1.00 15.21 C ATOM 31 O GLY A 3 6.625 5.448 1.555 1.00 21.13 O ATOM 0 H GLY A 3 6.355 3.647 -0.232 1.00 33.41 H new ATOM 0 HA2 GLY A 3 5.374 5.922 -1.066 1.00 55.52 H new ATOM 0 HA3 GLY A 3 3.961 5.354 -0.198 1.00 55.52 H new ATOM 35 N SER A 4 4.928 6.917 1.524 1.00 55.31 N ATOM 36 CA SER A 4 5.399 7.770 2.616 1.00 30.42 C ATOM 37 C SER A 4 4.538 7.779 3.882 1.00 13.33 C ATOM 38 O SER A 4 4.693 8.647 4.731 1.00 32.35 O ATOM 39 CB SER A 4 5.466 9.192 2.063 1.00 72.12 C ATOM 40 OG SER A 4 4.193 9.575 1.552 1.00 22.44 O ATOM 0 H SER A 4 4.018 7.198 1.158 1.00 55.31 H new ATOM 0 HA SER A 4 6.359 7.365 2.937 1.00 30.42 H new ATOM 0 HB2 SER A 4 5.775 9.882 2.848 1.00 72.12 H new ATOM 0 HB3 SER A 4 6.216 9.250 1.274 1.00 72.12 H new ATOM 0 HG SER A 4 4.243 10.488 1.200 1.00 22.44 H new ATOM 46 N LYS A 5 3.593 6.857 4.003 1.00 63.13 N ATOM 47 CA LYS A 5 2.711 6.785 5.182 1.00 1.34 C ATOM 48 C LYS A 5 3.138 5.556 5.980 1.00 63.12 C ATOM 49 O LYS A 5 3.857 4.730 5.426 1.00 52.12 O ATOM 50 CB LYS A 5 1.242 6.682 4.743 1.00 74.12 C ATOM 51 CG LYS A 5 0.397 7.941 4.999 1.00 53.53 C ATOM 52 CD LYS A 5 0.838 9.228 4.282 1.00 12.30 C ATOM 53 CE LYS A 5 0.523 9.239 2.789 1.00 30.23 C ATOM 54 NZ LYS A 5 1.463 8.443 1.939 1.00 65.43 N ATOM 0 H LYS A 5 3.409 6.141 3.301 1.00 63.13 H new ATOM 0 HA LYS A 5 2.796 7.682 5.795 1.00 1.34 H new ATOM 0 HB2 LYS A 5 1.212 6.453 3.678 1.00 74.12 H new ATOM 0 HB3 LYS A 5 0.781 5.842 5.263 1.00 74.12 H new ATOM 0 HG2 LYS A 5 -0.631 7.725 4.708 1.00 53.53 H new ATOM 0 HG3 LYS A 5 0.391 8.134 6.072 1.00 53.53 H new ATOM 0 HD2 LYS A 5 0.350 10.081 4.753 1.00 12.30 H new ATOM 0 HD3 LYS A 5 1.911 9.360 4.419 1.00 12.30 H new ATOM 0 HE2 LYS A 5 -0.487 8.857 2.643 1.00 30.23 H new ATOM 0 HE3 LYS A 5 0.527 10.272 2.440 1.00 30.23 H new ATOM 0 HZ1 LYS A 5 1.788 9.026 1.141 1.00 65.43 H new ATOM 0 HZ2 LYS A 5 2.282 8.149 2.509 1.00 65.43 H new ATOM 0 HZ3 LYS A 5 0.974 7.600 1.576 1.00 65.43 H new ATOM 68 N PRO A 6 2.704 5.407 7.250 1.00 63.41 N ATOM 69 CA PRO A 6 3.081 4.187 7.977 1.00 72.13 C ATOM 70 C PRO A 6 2.460 2.919 7.382 1.00 13.33 C ATOM 71 O PRO A 6 1.824 2.964 6.332 1.00 73.40 O ATOM 72 CB PRO A 6 2.584 4.475 9.399 1.00 53.12 C ATOM 73 CG PRO A 6 1.414 5.335 9.195 1.00 62.32 C ATOM 74 CD PRO A 6 1.860 6.267 8.105 1.00 71.12 C ATOM 0 HA PRO A 6 4.150 3.980 7.929 1.00 72.13 H new ATOM 0 HB2 PRO A 6 2.319 3.557 9.923 1.00 53.12 H new ATOM 0 HB3 PRO A 6 3.348 4.974 9.996 1.00 53.12 H new ATOM 0 HG2 PRO A 6 0.537 4.759 8.899 1.00 62.32 H new ATOM 0 HG3 PRO A 6 1.148 5.876 10.103 1.00 62.32 H new ATOM 0 HD2 PRO A 6 1.013 6.676 7.554 1.00 71.12 H new ATOM 0 HD3 PRO A 6 2.420 7.113 8.503 1.00 71.12 H new ATOM 82 N LEU A 7 2.704 1.790 8.035 1.00 11.10 N ATOM 83 CA LEU A 7 2.825 0.494 7.370 1.00 72.25 C ATOM 84 C LEU A 7 1.706 0.058 6.425 1.00 2.04 C ATOM 85 O LEU A 7 0.512 0.133 6.698 1.00 4.00 O ATOM 86 CB LEU A 7 3.040 -0.611 8.412 1.00 33.42 C ATOM 87 CG LEU A 7 4.288 -0.549 9.307 1.00 5.11 C ATOM 88 CD1 LEU A 7 4.212 -1.655 10.357 1.00 32.14 C ATOM 89 CD2 LEU A 7 5.591 -0.687 8.521 1.00 55.20 C ATOM 0 H LEU A 7 2.825 1.745 9.047 1.00 11.10 H new ATOM 0 HA LEU A 7 3.683 0.645 6.714 1.00 72.25 H new ATOM 0 HB2 LEU A 7 2.166 -0.625 9.064 1.00 33.42 H new ATOM 0 HB3 LEU A 7 3.059 -1.564 7.884 1.00 33.42 H new ATOM 0 HG LEU A 7 4.298 0.434 9.777 1.00 5.11 H new ATOM 0 HD11 LEU A 7 5.096 -1.614 10.994 1.00 32.14 H new ATOM 0 HD12 LEU A 7 3.319 -1.517 10.967 1.00 32.14 H new ATOM 0 HD13 LEU A 7 4.167 -2.625 9.861 1.00 32.14 H new ATOM 0 HD21 LEU A 7 6.437 -0.636 9.207 1.00 55.20 H new ATOM 0 HD22 LEU A 7 5.603 -1.645 8.001 1.00 55.20 H new ATOM 0 HD23 LEU A 7 5.664 0.121 7.793 1.00 55.20 H new ATOM 101 N ASP A 8 2.181 -0.431 5.283 1.00 10.43 N ATOM 102 CA ASP A 8 1.428 -1.092 4.224 1.00 11.03 C ATOM 103 C ASP A 8 1.642 -2.571 4.433 1.00 35.11 C ATOM 104 O ASP A 8 2.625 -2.966 5.021 1.00 63.00 O ATOM 105 CB ASP A 8 2.085 -0.587 2.931 1.00 15.31 C ATOM 106 CG ASP A 8 1.520 -0.953 1.583 1.00 0.24 C ATOM 107 OD1 ASP A 8 0.596 -1.721 1.417 1.00 20.55 O ATOM 0 H ASP A 8 3.174 -0.371 5.058 1.00 10.43 H new ATOM 0 HA ASP A 8 0.356 -0.897 4.201 1.00 11.03 H new ATOM 0 HB2 ASP A 8 2.103 0.501 2.985 1.00 15.31 H new ATOM 0 HB3 ASP A 8 3.121 -0.924 2.946 1.00 15.31 H new ATOM 112 N SER A 9 0.953 -3.406 3.645 1.00 63.05 N ATOM 113 CA SER A 9 1.288 -4.825 3.498 1.00 33.20 C ATOM 114 C SER A 9 2.646 -4.996 2.821 1.00 71.03 C ATOM 115 O SER A 9 3.318 -6.004 3.010 1.00 51.43 O ATOM 116 CB SER A 9 0.227 -5.546 2.664 1.00 64.34 C ATOM 117 OG SER A 9 0.475 -6.940 2.632 1.00 70.03 O ATOM 0 H SER A 9 0.147 -3.115 3.092 1.00 63.05 H new ATOM 0 HA SER A 9 1.325 -5.258 4.497 1.00 33.20 H new ATOM 0 HB2 SER A 9 -0.761 -5.357 3.083 1.00 64.34 H new ATOM 0 HB3 SER A 9 0.224 -5.149 1.649 1.00 64.34 H new ATOM 0 HG SER A 9 -0.215 -7.383 2.095 1.00 70.03 H new ATOM 123 N PHE A 10 3.058 -3.993 2.061 1.00 12.25 N ATOM 124 CA PHE A 10 4.391 -3.960 1.469 1.00 72.43 C ATOM 125 C PHE A 10 5.116 -2.685 1.906 1.00 71.24 C ATOM 126 O PHE A 10 5.144 -1.665 1.221 1.00 21.31 O ATOM 127 CB PHE A 10 4.312 -4.114 -0.049 1.00 40.32 C ATOM 128 CG PHE A 10 5.628 -4.479 -0.680 1.00 30.35 C ATOM 129 CD1 PHE A 10 6.024 -5.828 -0.753 1.00 53.42 C ATOM 130 CD2 PHE A 10 6.484 -3.487 -1.189 1.00 64.41 C ATOM 131 CE1 PHE A 10 7.268 -6.188 -1.330 1.00 11.41 C ATOM 132 CE2 PHE A 10 7.729 -3.828 -1.771 1.00 12.32 C ATOM 133 CZ PHE A 10 8.123 -5.184 -1.840 1.00 31.23 C ATOM 0 H PHE A 10 2.482 -3.181 1.837 1.00 12.25 H new ATOM 0 HA PHE A 10 4.977 -4.806 1.829 1.00 72.43 H new ATOM 0 HB2 PHE A 10 3.576 -4.880 -0.292 1.00 40.32 H new ATOM 0 HB3 PHE A 10 3.955 -3.180 -0.484 1.00 40.32 H new ATOM 0 HD1 PHE A 10 5.373 -6.597 -0.365 1.00 53.42 H new ATOM 0 HD2 PHE A 10 6.188 -2.450 -1.135 1.00 64.41 H new ATOM 0 HE1 PHE A 10 7.562 -7.226 -1.380 1.00 11.41 H new ATOM 0 HE2 PHE A 10 8.375 -3.055 -2.161 1.00 12.32 H new ATOM 0 HZ PHE A 10 9.072 -5.452 -2.280 1.00 31.23 H new ATOM 143 N GLY A 11 5.681 -2.735 3.101 1.00 75.42 N ATOM 144 CA GLY A 11 6.490 -1.627 3.582 1.00 33.11 C ATOM 145 C GLY A 11 5.708 -0.425 4.073 1.00 41.45 C ATOM 146 O GLY A 11 5.122 -0.468 5.147 1.00 65.15 O ATOM 0 H GLY A 11 5.597 -3.519 3.748 1.00 75.42 H new ATOM 0 HA2 GLY A 11 7.123 -1.985 4.394 1.00 33.11 H new ATOM 0 HA3 GLY A 11 7.153 -1.306 2.779 1.00 33.11 H new ATOM 150 N LEU A 12 5.707 0.655 3.306 1.00 22.24 N ATOM 151 CA LEU A 12 5.109 1.929 3.715 1.00 53.43 C ATOM 152 C LEU A 12 4.025 2.295 2.720 1.00 41.43 C ATOM 153 O LEU A 12 4.047 1.807 1.593 1.00 54.52 O ATOM 154 CB LEU A 12 6.184 3.017 3.755 1.00 41.23 C ATOM 155 CG LEU A 12 7.293 2.882 4.812 1.00 61.24 C ATOM 156 CD1 LEU A 12 8.287 4.028 4.641 1.00 21.43 C ATOM 157 CD2 LEU A 12 6.752 2.885 6.246 1.00 35.44 C ATOM 0 H LEU A 12 6.123 0.678 2.375 1.00 22.24 H new ATOM 0 HA LEU A 12 4.676 1.838 4.711 1.00 53.43 H new ATOM 0 HB2 LEU A 12 6.658 3.058 2.774 1.00 41.23 H new ATOM 0 HB3 LEU A 12 5.687 3.975 3.909 1.00 41.23 H new ATOM 0 HG LEU A 12 7.778 1.918 4.656 1.00 61.24 H new ATOM 0 HD11 LEU A 12 9.077 3.939 5.387 1.00 21.43 H new ATOM 0 HD12 LEU A 12 8.724 3.985 3.643 1.00 21.43 H new ATOM 0 HD13 LEU A 12 7.771 4.979 4.770 1.00 21.43 H new ATOM 0 HD21 LEU A 12 7.580 2.787 6.948 1.00 35.44 H new ATOM 0 HD22 LEU A 12 6.226 3.821 6.434 1.00 35.44 H new ATOM 0 HD23 LEU A 12 6.065 2.049 6.377 1.00 35.44 H new ATOM 169 N ASN A 13 3.036 3.072 3.138 1.00 21.54 N ATOM 170 CA ASN A 13 1.820 3.217 2.335 1.00 20.43 C ATOM 171 C ASN A 13 1.731 4.425 1.401 1.00 72.34 C ATOM 172 O ASN A 13 2.319 5.490 1.650 1.00 4.40 O ATOM 173 CB ASN A 13 0.585 3.158 3.238 1.00 10.44 C ATOM 174 CG ASN A 13 -0.648 2.776 2.474 1.00 52.15 C ATOM 175 OD1 ASN A 13 -0.602 1.868 1.667 1.00 72.52 O ATOM 176 ND2 ASN A 13 -1.718 3.495 2.648 1.00 53.31 N ATOM 0 H ASN A 13 3.044 3.603 4.009 1.00 21.54 H new ATOM 0 HA ASN A 13 1.865 2.370 1.650 1.00 20.43 H new ATOM 0 HB2 ASN A 13 0.754 2.437 4.038 1.00 10.44 H new ATOM 0 HB3 ASN A 13 0.434 4.129 3.710 1.00 10.44 H new ATOM 0 HD21 ASN A 13 -2.555 3.305 2.098 1.00 53.31 H new ATOM 0 HD22 ASN A 13 -1.720 4.249 3.335 1.00 53.31 H new ATOM 183 N PHE A 14 0.968 4.240 0.336 1.00 32.44 N ATOM 184 CA PHE A 14 0.781 5.221 -0.731 1.00 62.34 C ATOM 185 C PHE A 14 -0.026 6.444 -0.295 1.00 72.23 C ATOM 186 O PHE A 14 -0.443 6.564 0.865 1.00 64.52 O ATOM 187 CB PHE A 14 0.118 4.522 -1.930 1.00 54.45 C ATOM 188 CG PHE A 14 -1.249 3.957 -1.633 1.00 72.10 C ATOM 189 CD1 PHE A 14 -2.400 4.757 -1.760 1.00 72.14 C ATOM 190 CD2 PHE A 14 -1.393 2.614 -1.237 1.00 41.21 C ATOM 191 CE1 PHE A 14 -3.683 4.239 -1.458 1.00 45.00 C ATOM 192 CE2 PHE A 14 -2.669 2.081 -0.929 1.00 73.03 C ATOM 193 CZ PHE A 14 -3.816 2.898 -1.033 1.00 32.40 C ATOM 0 H PHE A 14 0.444 3.379 0.182 1.00 32.44 H new ATOM 0 HA PHE A 14 1.762 5.606 -1.009 1.00 62.34 H new ATOM 0 HB2 PHE A 14 0.035 5.233 -2.752 1.00 54.45 H new ATOM 0 HB3 PHE A 14 0.767 3.715 -2.271 1.00 54.45 H new ATOM 0 HD1 PHE A 14 -2.303 5.780 -2.092 1.00 72.14 H new ATOM 0 HD2 PHE A 14 -0.520 1.982 -1.167 1.00 41.21 H new ATOM 0 HE1 PHE A 14 -4.557 4.867 -1.552 1.00 45.00 H new ATOM 0 HE2 PHE A 14 -2.764 1.052 -0.615 1.00 73.03 H new ATOM 0 HZ PHE A 14 -4.790 2.500 -0.789 1.00 32.40 H new ATOM 203 N PHE A 15 -0.204 7.361 -1.229 1.00 35.21 N ATOM 204 CA PHE A 15 -0.976 8.594 -1.096 1.00 4.44 C ATOM 205 C PHE A 15 -1.667 8.587 -2.449 1.00 32.03 C ATOM 206 O PHE A 15 -1.172 7.785 -3.277 1.00 73.21 O ATOM 207 CB PHE A 15 -0.092 9.841 -0.948 1.00 52.31 C ATOM 208 CG PHE A 15 1.049 9.903 -1.933 1.00 71.34 C ATOM 209 CD1 PHE A 15 0.854 10.437 -3.219 1.00 13.41 C ATOM 210 CD2 PHE A 15 2.331 9.443 -1.574 1.00 10.40 C ATOM 211 CE1 PHE A 15 1.923 10.512 -4.147 1.00 1.44 C ATOM 212 CE2 PHE A 15 3.413 9.510 -2.487 1.00 12.53 C ATOM 213 CZ PHE A 15 3.206 10.048 -3.778 1.00 11.54 C ATOM 0 H PHE A 15 0.209 7.264 -2.157 1.00 35.21 H new ATOM 0 HA PHE A 15 -1.620 8.630 -0.218 1.00 4.44 H new ATOM 0 HB2 PHE A 15 -0.712 10.730 -1.069 1.00 52.31 H new ATOM 0 HB3 PHE A 15 0.313 9.869 0.064 1.00 52.31 H new ATOM 0 HD1 PHE A 15 -0.124 10.795 -3.504 1.00 13.41 H new ATOM 0 HD2 PHE A 15 2.492 9.033 -0.588 1.00 10.40 H new ATOM 0 HE1 PHE A 15 1.758 10.922 -5.132 1.00 1.44 H new ATOM 0 HE2 PHE A 15 4.390 9.152 -2.198 1.00 12.53 H new ATOM 0 HZ PHE A 15 4.025 10.104 -4.480 1.00 11.54 H new