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 160:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.581 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.9! C(o=-1.9!,f=-3.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.867 1.058 2.018 1.00 0.00 N ATOM 2 CA SER A 1 3.433 -0.234 1.648 1.00 0.00 C ATOM 3 C SER A 1 2.988 -1.317 2.628 1.00 0.00 C ATOM 4 O SER A 1 2.384 -1.026 3.659 1.00 0.00 O ATOM 5 CB SER A 1 4.959 -0.151 1.652 1.00 0.00 C ATOM 6 OG SER A 1 5.426 -0.181 2.993 1.00 0.00 O ATOM 0 H3 SER A 1 3.181 1.781 1.340 1.00 0.00 H new ATOM 0 HA SER A 1 3.079 -0.491 0.650 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.382 -0.983 1.089 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.286 0.765 1.161 1.00 0.00 H new ATOM 0 HG SER A 1 6.369 -0.448 3.005 1.00 0.00 H new ATOM 12 N LEU A 2 3.314 -2.563 2.303 1.00 0.00 N ATOM 13 CA LEU A 2 2.972 -3.695 3.159 1.00 0.00 C ATOM 14 C LEU A 2 1.583 -3.540 3.761 1.00 0.00 C ATOM 15 O LEU A 2 1.430 -3.178 4.929 1.00 0.00 O ATOM 16 CB LEU A 2 4.015 -3.804 4.274 1.00 0.00 C ATOM 17 CG LEU A 2 5.402 -4.066 3.651 1.00 0.00 C ATOM 18 CD1 LEU A 2 6.501 -3.531 4.576 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.611 -5.573 3.446 1.00 0.00 C ATOM 0 H LEU A 2 3.816 -2.816 1.452 1.00 0.00 H new ATOM 0 HA LEU A 2 2.969 -4.602 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.035 -2.885 4.860 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.752 -4.612 4.956 1.00 0.00 H new ATOM 0 HG LEU A 2 5.452 -3.556 2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.477 -3.720 4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.368 -2.458 4.717 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.441 -4.034 5.541 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.593 -5.748 3.006 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.548 -6.083 4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.840 -5.960 2.779 1.00 0.00 H new ATOM 31 N GLY A 3 0.576 -3.822 2.948 1.00 0.00 N ATOM 32 CA GLY A 3 -0.811 -3.720 3.391 1.00 0.00 C ATOM 33 C GLY A 3 -1.749 -4.479 2.452 1.00 0.00 C ATOM 34 O GLY A 3 -1.319 -5.026 1.439 1.00 0.00 O ATOM 0 H GLY A 3 0.690 -4.123 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.903 -4.119 4.401 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.106 -2.671 3.434 1.00 0.00 H new ATOM 38 N SER A 4 -3.037 -4.512 2.804 1.00 0.00 N ATOM 39 CA SER A 4 -4.039 -5.211 1.989 1.00 0.00 C ATOM 40 C SER A 4 -4.949 -4.219 1.265 1.00 0.00 C ATOM 41 O SER A 4 -5.735 -4.607 0.400 1.00 0.00 O ATOM 42 CB SER A 4 -4.895 -6.109 2.883 1.00 0.00 C ATOM 43 OG SER A 4 -4.065 -7.083 3.502 1.00 0.00 O ATOM 0 H SER A 4 -3.411 -4.067 3.642 1.00 0.00 H new ATOM 0 HA SER A 4 -3.512 -5.810 1.247 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.401 -5.511 3.641 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.670 -6.597 2.292 1.00 0.00 H new ATOM 0 HG SER A 4 -4.610 -7.659 4.077 1.00 0.00 H new ATOM 49 N SER A 5 -4.846 -2.945 1.625 1.00 0.00 N ATOM 50 CA SER A 5 -5.676 -1.917 1.005 1.00 0.00 C ATOM 51 C SER A 5 -5.329 -1.769 -0.487 1.00 0.00 C ATOM 52 O SER A 5 -4.171 -1.939 -0.872 1.00 0.00 O ATOM 53 CB SER A 5 -5.471 -0.584 1.743 1.00 0.00 C ATOM 54 OG SER A 5 -6.689 0.150 1.745 1.00 0.00 O ATOM 0 H SER A 5 -4.202 -2.600 2.337 1.00 0.00 H new ATOM 0 HA SER A 5 -6.724 -2.209 1.078 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.144 -0.769 2.766 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.686 -0.004 1.258 1.00 0.00 H new ATOM 0 HG SER A 5 -6.559 0.999 2.217 1.00 0.00 H new ATOM 60 N PRO A 6 -6.295 -1.464 -1.330 1.00 0.00 N ATOM 61 CA PRO A 6 -6.058 -1.301 -2.800 1.00 0.00 C ATOM 62 C PRO A 6 -5.232 -0.054 -3.119 1.00 0.00 C ATOM 63 O PRO A 6 -4.704 0.082 -4.223 1.00 0.00 O ATOM 64 CB PRO A 6 -7.475 -1.200 -3.389 1.00 0.00 C ATOM 65 CG PRO A 6 -8.317 -0.677 -2.272 1.00 0.00 C ATOM 66 CD PRO A 6 -7.713 -1.242 -0.985 1.00 0.00 C ATOM 0 HA PRO A 6 -5.481 -2.127 -3.217 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.499 -0.531 -4.249 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.831 -2.172 -3.731 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.313 0.413 -2.259 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.355 -0.991 -2.386 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.818 -0.545 -0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.202 -2.169 -0.687 1.00 0.00 H new ATOM 74 N TYR A 7 -5.131 0.852 -2.151 1.00 0.00 N ATOM 75 CA TYR A 7 -4.373 2.088 -2.343 1.00 0.00 C ATOM 76 C TYR A 7 -2.913 1.872 -1.970 1.00 0.00 C ATOM 77 O TYR A 7 -2.595 0.995 -1.174 1.00 0.00 O ATOM 78 CB TYR A 7 -4.964 3.200 -1.475 1.00 0.00 C ATOM 79 CG TYR A 7 -6.392 3.450 -1.891 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.431 2.739 -1.282 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.677 4.389 -2.890 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.756 2.966 -1.669 1.00 0.00 C ATOM 83 CE2 TYR A 7 -8.003 4.615 -3.278 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.042 3.903 -2.667 1.00 0.00 C ATOM 85 OH TYR A 7 -10.350 4.126 -3.051 1.00 0.00 O ATOM 0 H TYR A 7 -5.561 0.757 -1.231 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.433 2.377 -3.392 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.924 2.917 -0.423 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.377 4.112 -1.582 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.210 2.014 -0.512 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.875 4.938 -3.361 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.558 2.418 -1.197 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.224 5.339 -4.049 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.373 4.808 -3.754 1.00 0.00 H new ATOM 95 N ASN A 8 -2.029 2.674 -2.557 1.00 0.00 N ATOM 96 CA ASN A 8 -0.595 2.566 -2.287 1.00 0.00 C ATOM 97 C ASN A 8 -0.184 3.574 -1.226 1.00 0.00 C ATOM 98 O ASN A 8 -0.812 4.623 -1.075 1.00 0.00 O ATOM 99 CB ASN A 8 0.204 2.825 -3.565 1.00 0.00 C ATOM 100 CG ASN A 8 -0.062 1.720 -4.581 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.348 0.584 -4.205 1.00 0.00 O ATOM 102 ND2 ASN A 8 0.012 1.988 -5.857 1.00 0.00 N ATOM 0 H ASN A 8 -2.278 3.406 -3.222 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.387 1.558 -1.929 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.072 3.792 -3.986 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.269 2.870 -3.335 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.167 1.255 -6.543 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.249 2.930 -6.167 1.00 0.00 H new ATOM 109 N ASP A 9 0.872 3.250 -0.490 1.00 0.00 N ATOM 110 CA ASP A 9 1.361 4.131 0.564 1.00 0.00 C ATOM 111 C ASP A 9 2.361 5.131 -0.007 1.00 0.00 C ATOM 112 O ASP A 9 1.979 6.201 -0.480 1.00 0.00 O ATOM 113 CB ASP A 9 2.016 3.297 1.682 1.00 0.00 C ATOM 114 CG ASP A 9 2.607 2.008 1.121 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.822 1.875 -0.083 1.00 0.00 O ATOM 0 H ASP A 9 1.405 2.387 -0.602 1.00 0.00 H new ATOM 0 HA ASP A 9 0.520 4.683 0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.799 3.881 2.166 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.276 3.060 2.446 1.00 0.00 H new ATOM 120 N ILE A 10 3.640 4.781 0.045 1.00 0.00 N ATOM 121 CA ILE A 10 4.695 5.657 -0.465 1.00 0.00 C ATOM 122 C ILE A 10 5.663 4.876 -1.343 1.00 0.00 C ATOM 123 O ILE A 10 6.329 5.446 -2.205 1.00 0.00 O ATOM 124 CB ILE A 10 5.461 6.270 0.706 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.521 7.165 1.517 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.631 7.104 0.177 1.00 0.00 C ATOM 127 CD1 ILE A 10 5.198 7.557 2.833 1.00 0.00 C ATOM 0 H ILE A 10 3.975 3.899 0.434 1.00 0.00 H new ATOM 0 HA ILE A 10 4.234 6.444 -1.062 1.00 0.00 H new ATOM 0 HB ILE A 10 5.845 5.473 1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.269 8.058 0.945 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.587 6.641 1.718 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.175 7.540 1.015 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.302 6.466 -0.399 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.250 7.901 -0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.529 8.194 3.411 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.428 6.659 3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.120 8.098 2.621 1.00 0.00 H new ATOM 139 N LEU A 11 5.745 3.567 -1.114 1.00 0.00 N ATOM 140 CA LEU A 11 6.656 2.727 -1.895 1.00 0.00 C ATOM 141 C LEU A 11 5.959 2.183 -3.136 1.00 0.00 C ATOM 142 O LEU A 11 6.574 1.496 -3.952 1.00 0.00 O ATOM 143 CB LEU A 11 7.167 1.565 -1.038 1.00 0.00 C ATOM 144 CG LEU A 11 7.660 2.095 0.312 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.280 0.946 1.112 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.711 3.192 0.091 1.00 0.00 C ATOM 0 H LEU A 11 5.203 3.070 -0.407 1.00 0.00 H new ATOM 0 HA LEU A 11 7.500 3.341 -2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.371 0.837 -0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.976 1.049 -1.554 1.00 0.00 H new ATOM 0 HG LEU A 11 6.818 2.514 0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.632 1.320 2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.531 0.171 1.276 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.119 0.527 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.057 3.564 1.055 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.555 2.781 -0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.269 4.011 -0.476 1.00 0.00 H new ATOM 158 N GLY A 12 4.673 2.496 -3.278 1.00 0.00 N ATOM 159 CA GLY A 12 3.904 2.038 -4.429 1.00 0.00 C ATOM 160 C GLY A 12 3.220 0.712 -4.122 1.00 0.00 C ATOM 161 O GLY A 12 2.236 0.343 -4.764 1.00 0.00 O ATOM 0 H GLY A 12 4.145 3.062 -2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.157 2.786 -4.695 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.562 1.923 -5.291 1.00 0.00 H new ATOM 165 N TYR A 13 3.746 0.006 -3.127 1.00 0.00 N ATOM 166 CA TYR A 13 3.184 -1.276 -2.725 1.00 0.00 C ATOM 167 C TYR A 13 1.841 -1.054 -2.039 1.00 0.00 C ATOM 168 O TYR A 13 1.594 0.012 -1.475 1.00 0.00 O ATOM 169 CB TYR A 13 4.159 -1.990 -1.770 1.00 0.00 C ATOM 170 CG TYR A 13 5.212 -2.732 -2.569 1.00 0.00 C ATOM 171 CD1 TYR A 13 6.303 -2.036 -3.099 1.00 0.00 C ATOM 172 CD2 TYR A 13 5.089 -4.110 -2.777 1.00 0.00 C ATOM 173 CE1 TYR A 13 7.274 -2.719 -3.841 1.00 0.00 C ATOM 174 CE2 TYR A 13 6.061 -4.793 -3.519 1.00 0.00 C ATOM 175 CZ TYR A 13 7.154 -4.098 -4.051 1.00 0.00 C ATOM 176 OH TYR A 13 8.109 -4.774 -4.782 1.00 0.00 O ATOM 0 H TYR A 13 4.559 0.300 -2.586 1.00 0.00 H new ATOM 0 HA TYR A 13 3.031 -1.900 -3.606 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.635 -1.263 -1.111 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.614 -2.687 -1.134 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.396 -0.972 -2.936 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.246 -4.646 -2.366 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.116 -2.182 -4.252 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.967 -5.857 -3.681 1.00 0.00 H new ATOM 0 HH TYR A 13 7.872 -5.724 -4.830 1.00 0.00 H new ATOM 186 N PRO A 14 0.975 -2.033 -2.072 1.00 0.00 N ATOM 187 CA PRO A 14 -0.364 -1.925 -1.433 1.00 0.00 C ATOM 188 C PRO A 14 -0.286 -1.305 -0.036 1.00 0.00 C ATOM 189 O PRO A 14 0.600 -1.631 0.754 1.00 0.00 O ATOM 190 CB PRO A 14 -0.847 -3.380 -1.376 1.00 0.00 C ATOM 191 CG PRO A 14 -0.137 -4.075 -2.499 1.00 0.00 C ATOM 192 CD PRO A 14 1.172 -3.338 -2.730 1.00 0.00 C ATOM 0 HA PRO A 14 -1.039 -1.271 -1.985 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.607 -3.837 -0.416 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.929 -3.441 -1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.049 -5.119 -2.248 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.747 -4.068 -3.402 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.014 -3.878 -2.298 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.380 -3.220 -3.793 1.00 0.00 H new ATOM 200 N ALA A 15 -1.219 -0.402 0.245 1.00 0.00 N ATOM 201 CA ALA A 15 -1.270 0.284 1.532 1.00 0.00 C ATOM 202 C ALA A 15 -2.098 -0.511 2.527 1.00 0.00 C ATOM 203 O ALA A 15 -2.948 -1.314 2.140 1.00 0.00 O ATOM 204 CB ALA A 15 -1.889 1.673 1.354 1.00 0.00 C ATOM 0 H ALA A 15 -1.955 -0.126 -0.405 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.253 0.380 1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.925 2.181 2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.283 2.255 0.659 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.900 1.573 0.959 1.00 0.00 H new ATOM 210 N LEU A 16 -1.846 -0.285 3.812 1.00 0.00 N ATOM 211 CA LEU A 16 -2.571 -0.986 4.872 1.00 0.00 C ATOM 212 C LEU A 16 -3.661 -0.093 5.446 1.00 0.00 C ATOM 213 O LEU A 16 -3.847 -0.024 6.662 1.00 0.00 O ATOM 214 CB LEU A 16 -1.614 -1.400 6.001 1.00 0.00 C ATOM 215 CG LEU A 16 -0.779 -0.186 6.476 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.477 -0.315 7.974 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.550 -0.125 5.707 1.00 0.00 C ATOM 0 H LEU A 16 -1.146 0.377 4.147 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.021 -1.879 4.438 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.183 -1.807 6.837 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.950 -2.191 5.652 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.352 0.723 6.290 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.111 0.542 8.302 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.413 -0.348 8.532 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.086 -1.231 8.154 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.129 0.733 6.049 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.116 -1.039 5.885 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.349 -0.025 4.640 1.00 0.00 H new