USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 112 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 SER H1 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0332 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.14! C(o=-1.1!,f=-7.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.015 0.895 2.039 1.00 0.00 N ATOM 2 CA SER A 1 3.535 -0.413 1.650 1.00 0.00 C ATOM 3 C SER A 1 3.053 -1.488 2.615 1.00 0.00 C ATOM 4 O SER A 1 2.428 -1.189 3.631 1.00 0.00 O ATOM 5 CB SER A 1 5.063 -0.389 1.641 1.00 0.00 C ATOM 6 OG SER A 1 5.537 -0.165 2.963 1.00 0.00 O ATOM 0 H3 SER A 1 3.354 1.616 1.370 1.00 0.00 H new ATOM 0 HA SER A 1 3.169 -0.643 0.649 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.451 -1.333 1.258 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.422 0.396 0.976 1.00 0.00 H new ATOM 0 HG SER A 1 6.517 -0.151 2.961 1.00 0.00 H new ATOM 12 N LEU A 2 3.354 -2.740 2.286 1.00 0.00 N ATOM 13 CA LEU A 2 2.955 -3.869 3.123 1.00 0.00 C ATOM 14 C LEU A 2 1.559 -3.650 3.712 1.00 0.00 C ATOM 15 O LEU A 2 1.413 -3.264 4.870 1.00 0.00 O ATOM 16 CB LEU A 2 3.976 -4.057 4.251 1.00 0.00 C ATOM 17 CG LEU A 2 5.214 -4.778 3.708 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.899 -3.908 2.649 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.184 -5.044 4.856 1.00 0.00 C ATOM 0 H LEU A 2 3.872 -3.000 1.447 1.00 0.00 H new ATOM 0 HA LEU A 2 2.924 -4.766 2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.259 -3.089 4.665 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.534 -4.634 5.063 1.00 0.00 H new ATOM 0 HG LEU A 2 4.914 -5.722 3.254 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.779 -4.426 2.266 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.205 -3.718 1.830 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.201 -2.961 3.096 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.067 -5.557 4.475 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.481 -4.098 5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.698 -5.668 5.606 1.00 0.00 H new ATOM 31 N GLY A 3 0.541 -3.901 2.895 1.00 0.00 N ATOM 32 CA GLY A 3 -0.844 -3.728 3.330 1.00 0.00 C ATOM 33 C GLY A 3 -1.816 -4.402 2.362 1.00 0.00 C ATOM 34 O GLY A 3 -1.403 -4.983 1.358 1.00 0.00 O ATOM 0 H GLY A 3 0.646 -4.223 1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.970 -4.149 4.328 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.076 -2.665 3.401 1.00 0.00 H new ATOM 38 N SER A 4 -3.112 -4.330 2.677 1.00 0.00 N ATOM 39 CA SER A 4 -4.146 -4.945 1.840 1.00 0.00 C ATOM 40 C SER A 4 -4.949 -3.887 1.079 1.00 0.00 C ATOM 41 O SER A 4 -5.426 -4.134 -0.028 1.00 0.00 O ATOM 42 CB SER A 4 -5.090 -5.761 2.730 1.00 0.00 C ATOM 43 OG SER A 4 -5.328 -5.047 3.935 1.00 0.00 O ATOM 0 H SER A 4 -3.470 -3.853 3.504 1.00 0.00 H new ATOM 0 HA SER A 4 -3.660 -5.591 1.109 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.030 -5.945 2.211 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.651 -6.734 2.950 1.00 0.00 H new ATOM 0 HG SER A 4 -5.933 -5.564 4.507 1.00 0.00 H new ATOM 49 N SER A 5 -5.105 -2.715 1.686 1.00 0.00 N ATOM 50 CA SER A 5 -5.865 -1.631 1.069 1.00 0.00 C ATOM 51 C SER A 5 -5.586 -1.546 -0.450 1.00 0.00 C ATOM 52 O SER A 5 -4.424 -1.525 -0.853 1.00 0.00 O ATOM 53 CB SER A 5 -5.491 -0.301 1.737 1.00 0.00 C ATOM 54 OG SER A 5 -6.566 0.616 1.582 1.00 0.00 O ATOM 0 H SER A 5 -4.717 -2.491 2.602 1.00 0.00 H new ATOM 0 HA SER A 5 -6.927 -1.833 1.209 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.280 -0.458 2.795 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.584 0.103 1.288 1.00 0.00 H new ATOM 0 HG SER A 5 -6.334 1.467 2.008 1.00 0.00 H new ATOM 60 N PRO A 6 -6.605 -1.481 -1.299 1.00 0.00 N ATOM 61 CA PRO A 6 -6.395 -1.381 -2.778 1.00 0.00 C ATOM 62 C PRO A 6 -5.390 -0.287 -3.149 1.00 0.00 C ATOM 63 O PRO A 6 -4.747 -0.351 -4.198 1.00 0.00 O ATOM 64 CB PRO A 6 -7.786 -1.040 -3.342 1.00 0.00 C ATOM 65 CG PRO A 6 -8.772 -1.502 -2.314 1.00 0.00 C ATOM 66 CD PRO A 6 -8.045 -1.510 -0.961 1.00 0.00 C ATOM 0 HA PRO A 6 -5.983 -2.306 -3.181 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.882 0.031 -3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.954 -1.540 -4.296 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.636 -0.838 -2.283 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.144 -2.497 -2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.326 -0.647 -0.357 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.297 -2.399 -0.383 1.00 0.00 H new ATOM 74 N TYR A 7 -5.283 0.726 -2.294 1.00 0.00 N ATOM 75 CA TYR A 7 -4.377 1.845 -2.550 1.00 0.00 C ATOM 76 C TYR A 7 -2.990 1.535 -1.991 1.00 0.00 C ATOM 77 O TYR A 7 -2.836 0.647 -1.157 1.00 0.00 O ATOM 78 CB TYR A 7 -4.929 3.132 -1.899 1.00 0.00 C ATOM 79 CG TYR A 7 -6.440 3.068 -1.818 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.182 2.500 -2.862 1.00 0.00 C ATOM 81 CD2 TYR A 7 -7.097 3.572 -0.688 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.579 2.438 -2.774 1.00 0.00 C ATOM 83 CE2 TYR A 7 -8.491 3.511 -0.602 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.233 2.944 -1.645 1.00 0.00 C ATOM 85 OH TYR A 7 -10.609 2.881 -1.559 1.00 0.00 O ATOM 0 H TYR A 7 -5.808 0.797 -1.423 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.300 1.996 -3.627 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.508 3.253 -0.901 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.625 4.002 -2.481 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.678 2.110 -3.734 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -6.526 4.008 0.118 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.151 1.999 -3.578 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.996 3.901 0.269 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.902 3.275 -0.711 1.00 0.00 H new ATOM 95 N ASN A 8 -1.988 2.275 -2.467 1.00 0.00 N ATOM 96 CA ASN A 8 -0.608 2.088 -2.024 1.00 0.00 C ATOM 97 C ASN A 8 -0.229 3.151 -0.996 1.00 0.00 C ATOM 98 O ASN A 8 -0.970 4.109 -0.774 1.00 0.00 O ATOM 99 CB ASN A 8 0.340 2.185 -3.225 1.00 0.00 C ATOM 100 CG ASN A 8 -0.047 3.368 -4.108 1.00 0.00 C ATOM 101 OD1 ASN A 8 -1.232 3.608 -4.344 1.00 0.00 O ATOM 102 ND2 ASN A 8 0.887 4.127 -4.611 1.00 0.00 N ATOM 0 H ASN A 8 -2.108 3.012 -3.162 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.522 1.103 -1.566 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.367 2.301 -2.878 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.301 1.262 -3.804 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.637 4.921 -5.201 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.868 3.927 -4.415 1.00 0.00 H new ATOM 109 N ASP A 9 0.936 2.976 -0.379 1.00 0.00 N ATOM 110 CA ASP A 9 1.426 3.921 0.624 1.00 0.00 C ATOM 111 C ASP A 9 2.287 4.997 -0.043 1.00 0.00 C ATOM 112 O ASP A 9 1.762 5.971 -0.585 1.00 0.00 O ATOM 113 CB ASP A 9 2.232 3.162 1.705 1.00 0.00 C ATOM 114 CG ASP A 9 2.778 1.853 1.147 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.976 1.712 -0.061 1.00 0.00 O ATOM 0 H ASP A 9 1.560 2.188 -0.555 1.00 0.00 H new ATOM 0 HA ASP A 9 0.579 4.412 1.103 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.054 3.785 2.057 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.595 2.959 2.566 1.00 0.00 H new ATOM 120 N ILE A 10 3.604 4.820 0.004 1.00 0.00 N ATOM 121 CA ILE A 10 4.532 5.784 -0.592 1.00 0.00 C ATOM 122 C ILE A 10 5.562 5.068 -1.456 1.00 0.00 C ATOM 123 O ILE A 10 6.159 5.670 -2.349 1.00 0.00 O ATOM 124 CB ILE A 10 5.250 6.557 0.512 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.228 7.371 1.307 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.280 7.503 -0.110 1.00 0.00 C ATOM 127 CD1 ILE A 10 4.886 7.916 2.577 1.00 0.00 C ATOM 0 H ILE A 10 4.055 4.020 0.447 1.00 0.00 H new ATOM 0 HA ILE A 10 3.963 6.474 -1.216 1.00 0.00 H new ATOM 0 HB ILE A 10 5.757 5.856 1.175 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.850 8.193 0.699 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.373 6.747 1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.791 8.054 0.679 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.008 6.925 -0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.775 8.205 -0.774 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.158 8.496 3.144 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.243 7.086 3.187 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.727 8.554 2.306 1.00 0.00 H new ATOM 139 N LEU A 11 5.769 3.782 -1.185 1.00 0.00 N ATOM 140 CA LEU A 11 6.739 3.001 -1.954 1.00 0.00 C ATOM 141 C LEU A 11 6.082 2.413 -3.197 1.00 0.00 C ATOM 142 O LEU A 11 6.744 1.792 -4.028 1.00 0.00 O ATOM 143 CB LEU A 11 7.315 1.877 -1.090 1.00 0.00 C ATOM 144 CG LEU A 11 7.782 2.447 0.255 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.429 1.333 1.080 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.801 3.573 0.023 1.00 0.00 C ATOM 0 H LEU A 11 5.287 3.263 -0.451 1.00 0.00 H new ATOM 0 HA LEU A 11 7.548 3.663 -2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.561 1.107 -0.928 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.150 1.401 -1.604 1.00 0.00 H new ATOM 0 HG LEU A 11 6.923 2.850 0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.762 1.735 2.037 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.702 0.539 1.253 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.285 0.929 0.539 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.127 3.972 0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.662 3.179 -0.518 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.338 4.368 -0.562 1.00 0.00 H new ATOM 158 N GLY A 12 4.773 2.624 -3.321 1.00 0.00 N ATOM 159 CA GLY A 12 4.023 2.122 -4.468 1.00 0.00 C ATOM 160 C GLY A 12 3.387 0.775 -4.152 1.00 0.00 C ATOM 161 O GLY A 12 2.484 0.324 -4.856 1.00 0.00 O ATOM 0 H GLY A 12 4.212 3.138 -2.642 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.249 2.839 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.687 2.023 -5.327 1.00 0.00 H new ATOM 165 N TYR A 13 3.853 0.144 -3.081 1.00 0.00 N ATOM 166 CA TYR A 13 3.309 -1.147 -2.676 1.00 0.00 C ATOM 167 C TYR A 13 1.953 -0.931 -2.018 1.00 0.00 C ATOM 168 O TYR A 13 1.660 0.166 -1.542 1.00 0.00 O ATOM 169 CB TYR A 13 4.274 -1.839 -1.693 1.00 0.00 C ATOM 170 CG TYR A 13 5.317 -2.630 -2.454 1.00 0.00 C ATOM 171 CD1 TYR A 13 6.374 -1.966 -3.087 1.00 0.00 C ATOM 172 CD2 TYR A 13 5.224 -4.027 -2.526 1.00 0.00 C ATOM 173 CE1 TYR A 13 7.338 -2.698 -3.791 1.00 0.00 C ATOM 174 CE2 TYR A 13 6.189 -4.757 -3.231 1.00 0.00 C ATOM 175 CZ TYR A 13 7.246 -4.093 -3.863 1.00 0.00 C ATOM 176 OH TYR A 13 8.195 -4.813 -4.558 1.00 0.00 O ATOM 0 H TYR A 13 4.598 0.500 -2.483 1.00 0.00 H new ATOM 0 HA TYR A 13 3.189 -1.786 -3.551 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.760 -1.094 -1.064 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.717 -2.501 -1.030 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.446 -0.890 -3.033 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.408 -4.540 -2.038 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.154 -2.186 -4.279 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.117 -5.833 -3.287 1.00 0.00 H new ATOM 0 HH TYR A 13 7.983 -5.768 -4.507 1.00 0.00 H new ATOM 186 N PRO A 14 1.123 -1.937 -1.979 1.00 0.00 N ATOM 187 CA PRO A 14 -0.224 -1.812 -1.358 1.00 0.00 C ATOM 188 C PRO A 14 -0.142 -1.264 0.067 1.00 0.00 C ATOM 189 O PRO A 14 0.664 -1.723 0.878 1.00 0.00 O ATOM 190 CB PRO A 14 -0.765 -3.249 -1.388 1.00 0.00 C ATOM 191 CG PRO A 14 -0.038 -3.895 -2.520 1.00 0.00 C ATOM 192 CD PRO A 14 1.354 -3.297 -2.513 1.00 0.00 C ATOM 0 HA PRO A 14 -0.869 -1.109 -1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.574 -3.765 -0.447 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.843 -3.265 -1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.001 -4.977 -2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.541 -3.703 -3.468 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.037 -3.868 -1.884 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.788 -3.271 -3.512 1.00 0.00 H new ATOM 200 N ALA A 15 -0.984 -0.277 0.354 1.00 0.00 N ATOM 201 CA ALA A 15 -1.018 0.348 1.669 1.00 0.00 C ATOM 202 C ALA A 15 -1.963 -0.429 2.584 1.00 0.00 C ATOM 203 O ALA A 15 -2.809 -1.191 2.117 1.00 0.00 O ATOM 204 CB ALA A 15 -1.475 1.816 1.532 1.00 0.00 C ATOM 0 H ALA A 15 -1.655 0.108 -0.311 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.021 0.333 2.109 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.500 2.283 2.517 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.777 2.356 0.892 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.471 1.847 1.090 1.00 0.00 H new ATOM 210 N LEU A 16 -1.797 -0.245 3.891 1.00 0.00 N ATOM 211 CA LEU A 16 -2.620 -0.943 4.880 1.00 0.00 C ATOM 212 C LEU A 16 -3.682 -0.010 5.450 1.00 0.00 C ATOM 213 O LEU A 16 -3.949 -0.016 6.653 1.00 0.00 O ATOM 214 CB LEU A 16 -1.740 -1.475 6.025 1.00 0.00 C ATOM 215 CG LEU A 16 -0.851 -0.343 6.598 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.620 -0.572 8.096 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.512 -0.322 5.885 1.00 0.00 C ATOM 0 H LEU A 16 -1.100 0.382 4.292 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.112 -1.779 4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.369 -1.886 6.814 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.113 -2.289 5.661 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.359 0.608 6.440 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.006 0.227 8.494 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.578 -0.575 8.616 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.123 -1.531 8.245 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.126 0.478 6.298 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.015 -1.278 6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.362 -0.151 4.819 1.00 0.00 H new