USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=6 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 150:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.125 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -1.64 F(o=-3.7!,f=-1.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.987 0.929 2.003 1.00 0.00 N ATOM 2 CA SER A 1 3.531 -0.365 1.614 1.00 0.00 C ATOM 3 C SER A 1 3.115 -1.441 2.607 1.00 0.00 C ATOM 4 O SER A 1 2.518 -1.151 3.641 1.00 0.00 O ATOM 5 CB SER A 1 5.055 -0.290 1.562 1.00 0.00 C ATOM 6 OG SER A 1 5.550 0.103 2.835 1.00 0.00 O ATOM 0 H3 SER A 1 3.281 1.651 1.314 1.00 0.00 H new ATOM 0 HA SER A 1 3.140 -0.621 0.629 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.469 -1.259 1.281 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.370 0.424 0.801 1.00 0.00 H new ATOM 0 HG SER A 1 6.438 -0.287 2.975 1.00 0.00 H new ATOM 12 N LEU A 2 3.450 -2.683 2.292 1.00 0.00 N ATOM 13 CA LEU A 2 3.126 -3.801 3.168 1.00 0.00 C ATOM 14 C LEU A 2 1.725 -3.671 3.743 1.00 0.00 C ATOM 15 O LEU A 2 1.550 -3.470 4.943 1.00 0.00 O ATOM 16 CB LEU A 2 4.138 -3.846 4.310 1.00 0.00 C ATOM 17 CG LEU A 2 5.532 -4.176 3.744 1.00 0.00 C ATOM 18 CD1 LEU A 2 6.608 -3.555 4.639 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.738 -5.696 3.699 1.00 0.00 C ATOM 0 H LEU A 2 3.945 -2.943 1.439 1.00 0.00 H new ATOM 0 HA LEU A 2 3.167 -4.719 2.582 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.161 -2.887 4.828 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.843 -4.597 5.043 1.00 0.00 H new ATOM 0 HG LEU A 2 5.606 -3.771 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.594 -3.789 4.238 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.476 -2.473 4.670 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.521 -3.960 5.647 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.727 -5.917 3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.656 -6.104 4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.978 -6.147 3.061 1.00 0.00 H new ATOM 31 N GLY A 3 0.735 -3.796 2.878 1.00 0.00 N ATOM 32 CA GLY A 3 -0.656 -3.700 3.304 1.00 0.00 C ATOM 33 C GLY A 3 -1.558 -4.468 2.350 1.00 0.00 C ATOM 34 O GLY A 3 -1.085 -5.268 1.543 1.00 0.00 O ATOM 0 H GLY A 3 0.863 -3.964 1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.762 -4.097 4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.961 -2.654 3.340 1.00 0.00 H new ATOM 38 N SER A 4 -2.861 -4.229 2.460 1.00 0.00 N ATOM 39 CA SER A 4 -3.839 -4.905 1.608 1.00 0.00 C ATOM 40 C SER A 4 -4.862 -3.914 1.069 1.00 0.00 C ATOM 41 O SER A 4 -5.775 -4.291 0.334 1.00 0.00 O ATOM 42 CB SER A 4 -4.563 -5.977 2.415 1.00 0.00 C ATOM 43 OG SER A 4 -3.606 -6.792 3.079 1.00 0.00 O ATOM 0 H SER A 4 -3.266 -3.574 3.129 1.00 0.00 H new ATOM 0 HA SER A 4 -3.310 -5.358 0.770 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.229 -5.513 3.142 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.183 -6.586 1.758 1.00 0.00 H new ATOM 0 HG SER A 4 -4.069 -7.481 3.600 1.00 0.00 H new ATOM 49 N SER A 5 -4.717 -2.647 1.446 1.00 0.00 N ATOM 50 CA SER A 5 -5.654 -1.625 0.995 1.00 0.00 C ATOM 51 C SER A 5 -5.578 -1.454 -0.530 1.00 0.00 C ATOM 52 O SER A 5 -4.485 -1.504 -1.097 1.00 0.00 O ATOM 53 CB SER A 5 -5.339 -0.290 1.674 1.00 0.00 C ATOM 54 OG SER A 5 -6.474 0.558 1.576 1.00 0.00 O ATOM 0 H SER A 5 -3.971 -2.307 2.053 1.00 0.00 H new ATOM 0 HA SER A 5 -6.662 -1.942 1.264 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.079 -0.452 2.720 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.477 0.179 1.200 1.00 0.00 H new ATOM 0 HG SER A 5 -6.281 1.415 2.010 1.00 0.00 H new ATOM 60 N PRO A 6 -6.693 -1.239 -1.211 1.00 0.00 N ATOM 61 CA PRO A 6 -6.689 -1.047 -2.694 1.00 0.00 C ATOM 62 C PRO A 6 -5.606 -0.067 -3.162 1.00 0.00 C ATOM 63 O PRO A 6 -4.979 -0.272 -4.201 1.00 0.00 O ATOM 64 CB PRO A 6 -8.083 -0.472 -2.994 1.00 0.00 C ATOM 65 CG PRO A 6 -8.968 -0.950 -1.886 1.00 0.00 C ATOM 66 CD PRO A 6 -8.069 -1.181 -0.660 1.00 0.00 C ATOM 0 HA PRO A 6 -6.474 -1.981 -3.213 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.057 0.617 -3.032 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.448 -0.816 -3.962 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.740 -0.214 -1.664 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.478 -1.871 -2.170 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.172 -0.374 0.065 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.330 -2.106 -0.146 1.00 0.00 H new ATOM 74 N TYR A 7 -5.410 1.001 -2.394 1.00 0.00 N ATOM 75 CA TYR A 7 -4.419 2.022 -2.739 1.00 0.00 C ATOM 76 C TYR A 7 -3.060 1.666 -2.144 1.00 0.00 C ATOM 77 O TYR A 7 -2.960 0.770 -1.309 1.00 0.00 O ATOM 78 CB TYR A 7 -4.869 3.382 -2.196 1.00 0.00 C ATOM 79 CG TYR A 7 -6.339 3.573 -2.472 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.281 2.962 -1.638 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.764 4.352 -3.557 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.645 3.124 -1.883 1.00 0.00 C ATOM 83 CE2 TYR A 7 -8.133 4.516 -3.803 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.073 3.903 -2.966 1.00 0.00 C ATOM 85 OH TYR A 7 -10.423 4.064 -3.207 1.00 0.00 O ATOM 0 H TYR A 7 -5.921 1.184 -1.531 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.331 2.070 -3.824 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.679 3.438 -1.124 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.294 4.181 -2.664 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.952 2.363 -0.802 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -6.038 4.825 -4.202 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.370 2.649 -1.238 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.464 5.115 -4.638 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.549 4.634 -3.994 1.00 0.00 H new ATOM 95 N ASN A 8 -2.019 2.375 -2.586 1.00 0.00 N ATOM 96 CA ASN A 8 -0.660 2.140 -2.097 1.00 0.00 C ATOM 97 C ASN A 8 -0.286 3.191 -1.056 1.00 0.00 C ATOM 98 O ASN A 8 -1.013 4.162 -0.852 1.00 0.00 O ATOM 99 CB ASN A 8 0.331 2.200 -3.258 1.00 0.00 C ATOM 100 CG ASN A 8 -0.094 1.227 -4.350 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.810 0.184 -4.036 1.00 0.00 O flip ATOM 102 ND2 ASN A 8 0.232 1.424 -5.520 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.092 3.117 -3.282 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.621 1.152 -1.639 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.376 3.213 -3.658 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.332 1.952 -2.907 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.792 2.241 -5.763 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.058 0.770 -6.247 1.00 0.00 H new ATOM 109 N ASP A 9 0.846 2.989 -0.398 1.00 0.00 N ATOM 110 CA ASP A 9 1.306 3.925 0.629 1.00 0.00 C ATOM 111 C ASP A 9 2.144 5.029 -0.007 1.00 0.00 C ATOM 112 O ASP A 9 1.615 6.051 -0.443 1.00 0.00 O ATOM 113 CB ASP A 9 2.137 3.172 1.695 1.00 0.00 C ATOM 114 CG ASP A 9 2.706 1.880 1.119 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.887 1.745 -0.093 1.00 0.00 O ATOM 0 H ASP A 9 1.463 2.192 -0.552 1.00 0.00 H new ATOM 0 HA ASP A 9 0.439 4.376 1.111 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.949 3.808 2.047 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.512 2.947 2.559 1.00 0.00 H new ATOM 120 N ILE A 10 3.454 4.814 -0.047 1.00 0.00 N ATOM 121 CA ILE A 10 4.372 5.789 -0.621 1.00 0.00 C ATOM 122 C ILE A 10 5.369 5.089 -1.524 1.00 0.00 C ATOM 123 O ILE A 10 5.723 5.598 -2.587 1.00 0.00 O ATOM 124 CB ILE A 10 5.125 6.513 0.500 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.130 7.305 1.356 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.153 7.471 -0.109 1.00 0.00 C ATOM 127 CD1 ILE A 10 4.833 7.825 2.610 1.00 0.00 C ATOM 0 H ILE A 10 3.904 3.972 0.312 1.00 0.00 H new ATOM 0 HA ILE A 10 3.802 6.513 -1.204 1.00 0.00 H new ATOM 0 HB ILE A 10 5.638 5.781 1.124 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.724 8.138 0.782 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.289 6.670 1.635 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.688 7.986 0.689 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.861 6.907 -0.716 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.642 8.203 -0.734 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.124 8.388 3.217 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.217 6.984 3.187 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.659 8.475 2.321 1.00 0.00 H new ATOM 139 N LEU A 11 5.824 3.916 -1.096 1.00 0.00 N ATOM 140 CA LEU A 11 6.789 3.165 -1.893 1.00 0.00 C ATOM 141 C LEU A 11 6.150 2.672 -3.187 1.00 0.00 C ATOM 142 O LEU A 11 6.777 2.692 -4.245 1.00 0.00 O ATOM 143 CB LEU A 11 7.342 1.980 -1.099 1.00 0.00 C ATOM 144 CG LEU A 11 7.848 2.462 0.267 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.396 1.270 1.056 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.961 3.507 0.075 1.00 0.00 C ATOM 0 H LEU A 11 5.548 3.471 -0.221 1.00 0.00 H new ATOM 0 HA LEU A 11 7.613 3.834 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.566 1.226 -0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.154 1.507 -1.652 1.00 0.00 H new ATOM 0 HG LEU A 11 7.023 2.916 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.756 1.611 2.027 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.605 0.534 1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.218 0.815 0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.315 3.844 1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.788 3.060 -0.477 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.569 4.357 -0.483 1.00 0.00 H new ATOM 158 N GLY A 12 4.895 2.225 -3.098 1.00 0.00 N ATOM 159 CA GLY A 12 4.176 1.725 -4.273 1.00 0.00 C ATOM 160 C GLY A 12 3.398 0.457 -3.929 1.00 0.00 C ATOM 161 O GLY A 12 2.412 0.125 -4.586 1.00 0.00 O ATOM 0 H GLY A 12 4.358 2.199 -2.231 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.491 2.490 -4.639 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.882 1.518 -5.077 1.00 0.00 H new ATOM 165 N TYR A 13 3.851 -0.244 -2.893 1.00 0.00 N ATOM 166 CA TYR A 13 3.193 -1.476 -2.467 1.00 0.00 C ATOM 167 C TYR A 13 1.819 -1.162 -1.874 1.00 0.00 C ATOM 168 O TYR A 13 1.562 -0.037 -1.446 1.00 0.00 O ATOM 169 CB TYR A 13 4.077 -2.205 -1.425 1.00 0.00 C ATOM 170 CG TYR A 13 4.942 -3.244 -2.115 1.00 0.00 C ATOM 171 CD1 TYR A 13 5.901 -2.840 -3.053 1.00 0.00 C ATOM 172 CD2 TYR A 13 4.781 -4.606 -1.823 1.00 0.00 C ATOM 173 CE1 TYR A 13 6.695 -3.793 -3.699 1.00 0.00 C ATOM 174 CE2 TYR A 13 5.575 -5.559 -2.472 1.00 0.00 C ATOM 175 CZ TYR A 13 6.531 -5.153 -3.410 1.00 0.00 C ATOM 176 OH TYR A 13 7.313 -6.091 -4.053 1.00 0.00 O ATOM 0 H TYR A 13 4.665 0.017 -2.336 1.00 0.00 H new ATOM 0 HA TYR A 13 3.055 -2.126 -3.331 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.706 -1.485 -0.902 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.449 -2.684 -0.674 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.027 -1.791 -3.278 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.045 -4.920 -1.098 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.435 -3.480 -4.421 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.450 -6.608 -2.249 1.00 0.00 H new ATOM 0 HH TYR A 13 7.074 -6.988 -3.738 1.00 0.00 H new ATOM 186 N PRO A 14 0.944 -2.133 -1.836 1.00 0.00 N ATOM 187 CA PRO A 14 -0.426 -1.942 -1.276 1.00 0.00 C ATOM 188 C PRO A 14 -0.396 -1.315 0.117 1.00 0.00 C ATOM 189 O PRO A 14 0.334 -1.769 0.997 1.00 0.00 O ATOM 190 CB PRO A 14 -0.994 -3.370 -1.233 1.00 0.00 C ATOM 191 CG PRO A 14 -0.233 -4.119 -2.278 1.00 0.00 C ATOM 192 CD PRO A 14 1.154 -3.510 -2.320 1.00 0.00 C ATOM 0 HA PRO A 14 -1.028 -1.257 -1.874 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.860 -3.819 -0.249 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.064 -3.376 -1.443 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.183 -5.181 -2.036 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.723 -4.036 -3.248 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.851 -4.056 -1.684 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.566 -3.522 -3.329 1.00 0.00 H new ATOM 200 N ALA A 15 -1.199 -0.272 0.308 1.00 0.00 N ATOM 201 CA ALA A 15 -1.262 0.406 1.595 1.00 0.00 C ATOM 202 C ALA A 15 -2.046 -0.446 2.587 1.00 0.00 C ATOM 203 O ALA A 15 -2.907 -1.228 2.199 1.00 0.00 O ATOM 204 CB ALA A 15 -1.918 1.798 1.432 1.00 0.00 C ATOM 0 H ALA A 15 -1.811 0.119 -0.408 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.251 0.547 1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.960 2.296 2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.328 2.399 0.740 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.928 1.680 1.040 1.00 0.00 H new ATOM 210 N LEU A 16 -1.735 -0.295 3.869 1.00 0.00 N ATOM 211 CA LEU A 16 -2.414 -1.062 4.915 1.00 0.00 C ATOM 212 C LEU A 16 -3.545 -0.243 5.524 1.00 0.00 C ATOM 213 O LEU A 16 -3.814 -0.328 6.721 1.00 0.00 O ATOM 214 CB LEU A 16 -1.417 -1.445 6.015 1.00 0.00 C ATOM 215 CG LEU A 16 -0.597 -0.201 6.444 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.287 -0.267 7.939 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.723 -0.149 5.663 1.00 0.00 C ATOM 0 H LEU A 16 -1.021 0.348 4.212 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.828 -1.965 4.467 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.950 -1.854 6.874 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.747 -2.226 5.654 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.185 0.692 6.232 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.289 0.611 8.230 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.219 -0.293 8.503 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.291 -1.167 8.151 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.293 0.728 5.970 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.303 -1.049 5.868 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.512 -0.089 4.595 1.00 0.00 H new