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= -0.554 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -2.3! C(o=-3.5!,f=-2.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.892 0.985 1.972 1.00 0.00 N ATOM 2 CA SER A 1 3.459 -0.299 1.574 1.00 0.00 C ATOM 3 C SER A 1 2.987 -1.410 2.509 1.00 0.00 C ATOM 4 O SER A 1 2.415 -1.147 3.565 1.00 0.00 O ATOM 5 CB SER A 1 4.987 -0.237 1.613 1.00 0.00 C ATOM 6 OG SER A 1 5.428 -0.418 2.952 1.00 0.00 O ATOM 0 H3 SER A 1 3.225 1.727 1.324 1.00 0.00 H new ATOM 0 HA SER A 1 3.124 -0.514 0.559 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.411 -1.009 0.970 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.334 0.723 1.230 1.00 0.00 H new ATOM 0 HG SER A 1 6.309 -0.848 2.951 1.00 0.00 H new ATOM 12 N LEU A 2 3.260 -2.648 2.116 1.00 0.00 N ATOM 13 CA LEU A 2 2.895 -3.810 2.924 1.00 0.00 C ATOM 14 C LEU A 2 1.537 -3.632 3.580 1.00 0.00 C ATOM 15 O LEU A 2 1.443 -3.333 4.769 1.00 0.00 O ATOM 16 CB LEU A 2 3.957 -4.014 4.001 1.00 0.00 C ATOM 17 CG LEU A 2 5.320 -4.280 3.335 1.00 0.00 C ATOM 18 CD1 LEU A 2 6.451 -3.867 4.285 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.464 -5.772 3.004 1.00 0.00 C ATOM 0 H LEU A 2 3.734 -2.876 1.242 1.00 0.00 H new ATOM 0 HA LEU A 2 2.838 -4.680 2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.018 -3.132 4.638 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.684 -4.852 4.642 1.00 0.00 H new ATOM 0 HG LEU A 2 5.379 -3.697 2.416 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.413 -4.057 3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.363 -2.805 4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.381 -4.445 5.207 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.431 -5.949 2.534 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.395 -6.357 3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.669 -6.072 2.322 1.00 0.00 H new ATOM 31 N GLY A 3 0.492 -3.824 2.794 1.00 0.00 N ATOM 32 CA GLY A 3 -0.871 -3.687 3.301 1.00 0.00 C ATOM 33 C GLY A 3 -1.871 -4.432 2.419 1.00 0.00 C ATOM 34 O GLY A 3 -1.535 -4.891 1.331 1.00 0.00 O ATOM 0 H GLY A 3 0.555 -4.074 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.923 -4.073 4.319 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.139 -2.632 3.347 1.00 0.00 H new ATOM 38 N SER A 4 -3.107 -4.555 2.907 1.00 0.00 N ATOM 39 CA SER A 4 -4.161 -5.251 2.163 1.00 0.00 C ATOM 40 C SER A 4 -5.052 -4.261 1.412 1.00 0.00 C ATOM 41 O SER A 4 -5.935 -4.663 0.651 1.00 0.00 O ATOM 42 CB SER A 4 -5.017 -6.068 3.132 1.00 0.00 C ATOM 43 OG SER A 4 -4.201 -7.040 3.773 1.00 0.00 O ATOM 0 H SER A 4 -3.403 -4.184 3.810 1.00 0.00 H new ATOM 0 HA SER A 4 -3.687 -5.910 1.435 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.473 -5.413 3.874 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.830 -6.556 2.595 1.00 0.00 H new ATOM 0 HG SER A 4 -4.746 -7.565 4.396 1.00 0.00 H new ATOM 49 N SER A 5 -4.827 -2.969 1.639 1.00 0.00 N ATOM 50 CA SER A 5 -5.628 -1.935 0.986 1.00 0.00 C ATOM 51 C SER A 5 -5.284 -1.841 -0.509 1.00 0.00 C ATOM 52 O SER A 5 -4.127 -2.020 -0.892 1.00 0.00 O ATOM 53 CB SER A 5 -5.385 -0.582 1.672 1.00 0.00 C ATOM 54 OG SER A 5 -6.567 0.205 1.594 1.00 0.00 O ATOM 0 H SER A 5 -4.103 -2.614 2.264 1.00 0.00 H new ATOM 0 HA SER A 5 -6.681 -2.201 1.076 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.105 -0.735 2.714 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.556 -0.062 1.192 1.00 0.00 H new ATOM 0 HG SER A 5 -6.415 1.068 2.033 1.00 0.00 H new ATOM 60 N PRO A 6 -6.251 -1.565 -1.357 1.00 0.00 N ATOM 61 CA PRO A 6 -6.012 -1.452 -2.828 1.00 0.00 C ATOM 62 C PRO A 6 -5.179 -0.217 -3.184 1.00 0.00 C ATOM 63 O PRO A 6 -4.648 -0.114 -4.288 1.00 0.00 O ATOM 64 CB PRO A 6 -7.428 -1.364 -3.422 1.00 0.00 C ATOM 65 CG PRO A 6 -8.265 -0.795 -2.325 1.00 0.00 C ATOM 66 CD PRO A 6 -7.669 -1.328 -1.023 1.00 0.00 C ATOM 0 HA PRO A 6 -5.439 -2.293 -3.218 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.448 -0.727 -4.306 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.791 -2.345 -3.728 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.247 0.295 -2.345 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.306 -1.099 -2.431 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.774 -0.609 -0.211 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.163 -2.245 -0.702 1.00 0.00 H new ATOM 74 N TYR A 7 -5.075 0.717 -2.241 1.00 0.00 N ATOM 75 CA TYR A 7 -4.309 1.943 -2.469 1.00 0.00 C ATOM 76 C TYR A 7 -2.852 1.735 -2.090 1.00 0.00 C ATOM 77 O TYR A 7 -2.523 0.814 -1.351 1.00 0.00 O ATOM 78 CB TYR A 7 -4.886 3.081 -1.631 1.00 0.00 C ATOM 79 CG TYR A 7 -6.307 3.342 -2.055 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.353 2.627 -1.462 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.581 4.295 -3.043 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.673 2.864 -1.855 1.00 0.00 C ATOM 83 CE2 TYR A 7 -7.903 4.532 -3.437 1.00 0.00 C ATOM 84 CZ TYR A 7 -8.950 3.816 -2.843 1.00 0.00 C ATOM 85 OH TYR A 7 -10.253 4.048 -3.231 1.00 0.00 O ATOM 0 H TYR A 7 -5.507 0.651 -1.319 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.373 2.197 -3.527 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.852 2.822 -0.573 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.285 3.982 -1.758 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.140 1.892 -0.700 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.773 4.847 -3.501 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.480 2.312 -1.396 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.116 5.267 -4.199 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.269 4.740 -3.925 1.00 0.00 H new ATOM 95 N ASN A 8 -1.982 2.598 -2.601 1.00 0.00 N ATOM 96 CA ASN A 8 -0.551 2.507 -2.311 1.00 0.00 C ATOM 97 C ASN A 8 -0.162 3.511 -1.236 1.00 0.00 C ATOM 98 O ASN A 8 -0.806 4.548 -1.080 1.00 0.00 O ATOM 99 CB ASN A 8 0.261 2.783 -3.575 1.00 0.00 C ATOM 100 CG ASN A 8 -0.014 1.708 -4.620 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.500 0.555 -4.248 1.00 0.00 O flip ATOM 102 ND2 ASN A 8 0.219 1.925 -5.810 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.239 3.369 -3.218 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.338 1.499 -1.955 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.004 3.764 -3.975 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.324 2.805 -3.336 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.599 2.826 -6.099 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.032 1.203 -6.506 1.00 0.00 H new ATOM 109 N ASP A 9 0.897 3.196 -0.498 1.00 0.00 N ATOM 110 CA ASP A 9 1.374 4.074 0.565 1.00 0.00 C ATOM 111 C ASP A 9 2.359 5.088 -0.005 1.00 0.00 C ATOM 112 O ASP A 9 1.958 6.119 -0.549 1.00 0.00 O ATOM 113 CB ASP A 9 2.047 3.238 1.674 1.00 0.00 C ATOM 114 CG ASP A 9 2.650 1.961 1.096 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.883 1.860 -0.110 1.00 0.00 O ATOM 0 H ASP A 9 1.441 2.341 -0.616 1.00 0.00 H new ATOM 0 HA ASP A 9 0.528 4.610 0.995 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.826 3.827 2.158 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.315 2.986 2.441 1.00 0.00 H new ATOM 120 N ILE A 10 3.647 4.790 0.120 1.00 0.00 N ATOM 121 CA ILE A 10 4.693 5.675 -0.389 1.00 0.00 C ATOM 122 C ILE A 10 5.686 4.894 -1.247 1.00 0.00 C ATOM 123 O ILE A 10 6.390 5.475 -2.072 1.00 0.00 O ATOM 124 CB ILE A 10 5.424 6.340 0.794 1.00 0.00 C ATOM 125 CG1 ILE A 10 5.478 5.359 1.979 1.00 0.00 C ATOM 126 CG2 ILE A 10 4.682 7.615 1.220 1.00 0.00 C ATOM 127 CD1 ILE A 10 6.595 5.772 2.943 1.00 0.00 C ATOM 0 H ILE A 10 3.994 3.943 0.569 1.00 0.00 H new ATOM 0 HA ILE A 10 4.234 6.444 -1.010 1.00 0.00 H new ATOM 0 HB ILE A 10 6.437 6.602 0.487 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.520 5.350 2.500 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.653 4.346 1.617 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.205 8.078 2.056 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.647 8.312 0.383 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.666 7.361 1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.629 5.075 3.780 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.551 5.758 2.420 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.400 6.778 3.316 1.00 0.00 H new ATOM 139 N LEU A 11 5.741 3.577 -1.055 1.00 0.00 N ATOM 140 CA LEU A 11 6.665 2.744 -1.834 1.00 0.00 C ATOM 141 C LEU A 11 5.985 2.230 -3.100 1.00 0.00 C ATOM 142 O LEU A 11 6.607 1.558 -3.919 1.00 0.00 O ATOM 143 CB LEU A 11 7.161 1.562 -0.997 1.00 0.00 C ATOM 144 CG LEU A 11 7.654 2.061 0.368 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.229 0.887 1.168 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.738 3.131 0.171 1.00 0.00 C ATOM 0 H LEU A 11 5.170 3.068 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 11 7.519 3.360 -2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.357 0.838 -0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.968 1.048 -1.519 1.00 0.00 H new ATOM 0 HG LEU A 11 6.817 2.496 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.579 1.243 2.137 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.455 0.134 1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.063 0.448 0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.084 3.482 1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.576 2.703 -0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.325 3.969 -0.391 1.00 0.00 H new ATOM 158 N GLY A 12 4.702 2.556 -3.256 1.00 0.00 N ATOM 159 CA GLY A 12 3.945 2.127 -4.429 1.00 0.00 C ATOM 160 C GLY A 12 3.236 0.804 -4.157 1.00 0.00 C ATOM 161 O GLY A 12 2.292 0.435 -4.854 1.00 0.00 O ATOM 0 H GLY A 12 4.169 3.113 -2.588 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.213 2.890 -4.695 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.616 2.018 -5.281 1.00 0.00 H new ATOM 165 N TYR A 13 3.704 0.101 -3.130 1.00 0.00 N ATOM 166 CA TYR A 13 3.121 -1.181 -2.754 1.00 0.00 C ATOM 167 C TYR A 13 1.818 -0.964 -1.987 1.00 0.00 C ATOM 168 O TYR A 13 1.649 0.048 -1.306 1.00 0.00 O ATOM 169 CB TYR A 13 4.119 -1.958 -1.880 1.00 0.00 C ATOM 170 CG TYR A 13 5.152 -2.625 -2.758 1.00 0.00 C ATOM 171 CD1 TYR A 13 6.265 -1.904 -3.206 1.00 0.00 C ATOM 172 CD2 TYR A 13 4.991 -3.965 -3.123 1.00 0.00 C ATOM 173 CE1 TYR A 13 7.219 -2.527 -4.021 1.00 0.00 C ATOM 174 CE2 TYR A 13 5.943 -4.587 -3.935 1.00 0.00 C ATOM 175 CZ TYR A 13 7.057 -3.870 -4.385 1.00 0.00 C ATOM 176 OH TYR A 13 7.995 -4.485 -5.188 1.00 0.00 O ATOM 0 H TYR A 13 4.485 0.398 -2.544 1.00 0.00 H new ATOM 0 HA TYR A 13 2.903 -1.754 -3.656 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.606 -1.281 -1.178 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.593 -2.707 -1.288 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.388 -0.869 -2.924 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.131 -4.519 -2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.078 -1.973 -4.368 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.819 -5.622 -4.216 1.00 0.00 H new ATOM 0 HH TYR A 13 7.732 -5.416 -5.344 1.00 0.00 H new ATOM 186 N PRO A 14 0.910 -1.899 -2.080 1.00 0.00 N ATOM 187 CA PRO A 14 -0.396 -1.825 -1.379 1.00 0.00 C ATOM 188 C PRO A 14 -0.268 -1.171 -0.004 1.00 0.00 C ATOM 189 O PRO A 14 0.697 -1.409 0.724 1.00 0.00 O ATOM 190 CB PRO A 14 -0.802 -3.295 -1.264 1.00 0.00 C ATOM 191 CG PRO A 14 -0.173 -3.972 -2.452 1.00 0.00 C ATOM 192 CD PRO A 14 1.025 -3.130 -2.874 1.00 0.00 C ATOM 0 HA PRO A 14 -1.128 -1.214 -1.906 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.447 -3.730 -0.330 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.886 -3.406 -1.276 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.140 -4.984 -2.196 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.889 -4.057 -3.269 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.963 -3.646 -2.672 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.003 -2.916 -3.943 1.00 0.00 H new ATOM 200 N ALA A 15 -1.247 -0.341 0.335 1.00 0.00 N ATOM 201 CA ALA A 15 -1.259 0.366 1.609 1.00 0.00 C ATOM 202 C ALA A 15 -2.077 -0.408 2.637 1.00 0.00 C ATOM 203 O ALA A 15 -2.891 -1.261 2.282 1.00 0.00 O ATOM 204 CB ALA A 15 -1.862 1.759 1.404 1.00 0.00 C ATOM 0 H ALA A 15 -2.050 -0.140 -0.261 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.238 0.458 1.979 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.874 2.294 2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.261 2.313 0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.881 1.663 1.029 1.00 0.00 H new ATOM 210 N LEU A 16 -1.846 -0.119 3.916 1.00 0.00 N ATOM 211 CA LEU A 16 -2.558 -0.795 5.005 1.00 0.00 C ATOM 212 C LEU A 16 -3.499 0.176 5.716 1.00 0.00 C ATOM 213 O LEU A 16 -3.474 0.291 6.942 1.00 0.00 O ATOM 214 CB LEU A 16 -1.554 -1.359 6.022 1.00 0.00 C ATOM 215 CG LEU A 16 -0.565 -0.256 6.471 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.160 -0.481 7.935 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.698 -0.295 5.594 1.00 0.00 C ATOM 0 H LEU A 16 -1.171 0.579 4.227 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.142 -1.609 4.576 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.086 -1.754 6.888 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.005 -2.190 5.579 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.054 0.713 6.369 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.536 0.299 8.244 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.047 -0.447 8.567 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.319 -1.455 8.034 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.389 0.484 5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.178 -1.269 5.691 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.423 -0.128 4.553 1.00 0.00 H new