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 150:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.338 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -3.9 K(o=-3.9,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.009 0.946 2.069 1.00 0.00 N ATOM 2 CA SER A 1 3.565 -0.332 1.637 1.00 0.00 C ATOM 3 C SER A 1 3.156 -1.449 2.587 1.00 0.00 C ATOM 4 O SER A 1 2.548 -1.201 3.630 1.00 0.00 O ATOM 5 CB SER A 1 5.093 -0.238 1.592 1.00 0.00 C ATOM 6 OG SER A 1 5.604 -0.213 2.918 1.00 0.00 O ATOM 0 H3 SER A 1 3.301 1.693 1.407 1.00 0.00 H new ATOM 0 HA SER A 1 3.177 -0.559 0.644 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.505 -1.088 1.048 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.397 0.661 1.056 1.00 0.00 H new ATOM 0 HG SER A 1 6.494 -0.623 2.933 1.00 0.00 H new ATOM 12 N LEU A 2 3.492 -2.682 2.222 1.00 0.00 N ATOM 13 CA LEU A 2 3.159 -3.835 3.053 1.00 0.00 C ATOM 14 C LEU A 2 1.750 -3.709 3.609 1.00 0.00 C ATOM 15 O LEU A 2 1.556 -3.566 4.817 1.00 0.00 O ATOM 16 CB LEU A 2 4.158 -3.938 4.213 1.00 0.00 C ATOM 17 CG LEU A 2 5.572 -4.138 3.656 1.00 0.00 C ATOM 18 CD1 LEU A 2 6.598 -3.572 4.644 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.837 -5.632 3.453 1.00 0.00 C ATOM 0 H LEU A 2 3.991 -2.909 1.362 1.00 0.00 H new ATOM 0 HA LEU A 2 3.212 -4.733 2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.120 -3.034 4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.891 -4.771 4.864 1.00 0.00 H new ATOM 0 HG LEU A 2 5.659 -3.619 2.702 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.603 -3.715 4.247 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.414 -2.508 4.790 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.508 -4.090 5.599 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.843 -5.773 3.057 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.747 -6.150 4.408 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.110 -6.038 2.750 1.00 0.00 H new ATOM 31 N GLY A 3 0.765 -3.760 2.719 1.00 0.00 N ATOM 32 CA GLY A 3 -0.630 -3.654 3.131 1.00 0.00 C ATOM 33 C GLY A 3 -1.531 -4.460 2.208 1.00 0.00 C ATOM 34 O GLY A 3 -1.054 -5.221 1.363 1.00 0.00 O ATOM 0 H GLY A 3 0.905 -3.873 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.739 -4.011 4.155 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.937 -2.608 3.124 1.00 0.00 H new ATOM 38 N SER A 4 -2.842 -4.299 2.374 1.00 0.00 N ATOM 39 CA SER A 4 -3.805 -5.020 1.545 1.00 0.00 C ATOM 40 C SER A 4 -4.843 -4.058 0.971 1.00 0.00 C ATOM 41 O SER A 4 -5.703 -4.459 0.186 1.00 0.00 O ATOM 42 CB SER A 4 -4.505 -6.096 2.373 1.00 0.00 C ATOM 43 OG SER A 4 -3.542 -7.038 2.828 1.00 0.00 O ATOM 0 H SER A 4 -3.259 -3.681 3.069 1.00 0.00 H new ATOM 0 HA SER A 4 -3.268 -5.490 0.722 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.017 -5.643 3.222 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.265 -6.596 1.773 1.00 0.00 H new ATOM 0 HG SER A 4 -3.987 -7.729 3.361 1.00 0.00 H new ATOM 49 N SER A 5 -4.755 -2.794 1.369 1.00 0.00 N ATOM 50 CA SER A 5 -5.693 -1.789 0.892 1.00 0.00 C ATOM 51 C SER A 5 -5.514 -1.550 -0.604 1.00 0.00 C ATOM 52 O SER A 5 -4.388 -1.518 -1.106 1.00 0.00 O ATOM 53 CB SER A 5 -5.484 -0.475 1.648 1.00 0.00 C ATOM 54 OG SER A 5 -6.633 0.347 1.490 1.00 0.00 O ATOM 0 H SER A 5 -4.049 -2.444 2.016 1.00 0.00 H new ATOM 0 HA SER A 5 -6.704 -2.154 1.071 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.308 -0.675 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.600 0.039 1.269 1.00 0.00 H new ATOM 0 HG SER A 5 -6.502 1.189 1.975 1.00 0.00 H new ATOM 60 N PRO A 6 -6.597 -1.383 -1.320 1.00 0.00 N ATOM 61 CA PRO A 6 -6.559 -1.132 -2.786 1.00 0.00 C ATOM 62 C PRO A 6 -5.521 -0.083 -3.165 1.00 0.00 C ATOM 63 O PRO A 6 -4.866 -0.190 -4.203 1.00 0.00 O ATOM 64 CB PRO A 6 -7.976 -0.634 -3.108 1.00 0.00 C ATOM 65 CG PRO A 6 -8.856 -1.186 -2.030 1.00 0.00 C ATOM 66 CD PRO A 6 -7.979 -1.418 -0.806 1.00 0.00 C ATOM 0 HA PRO A 6 -6.277 -2.025 -3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.014 0.455 -3.124 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.298 -0.979 -4.091 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.663 -0.491 -1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.321 -2.118 -2.352 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.140 -0.647 -0.052 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.202 -2.376 -0.336 1.00 0.00 H new ATOM 74 N TYR A 7 -5.376 0.935 -2.324 1.00 0.00 N ATOM 75 CA TYR A 7 -4.416 2.001 -2.589 1.00 0.00 C ATOM 76 C TYR A 7 -3.059 1.657 -1.991 1.00 0.00 C ATOM 77 O TYR A 7 -2.947 0.760 -1.159 1.00 0.00 O ATOM 78 CB TYR A 7 -4.918 3.317 -1.988 1.00 0.00 C ATOM 79 CG TYR A 7 -6.395 3.466 -2.264 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.325 2.764 -1.484 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.839 4.302 -3.294 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.695 2.901 -1.734 1.00 0.00 C ATOM 83 CE2 TYR A 7 -8.209 4.439 -3.545 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.137 3.739 -2.765 1.00 0.00 C ATOM 85 OH TYR A 7 -10.488 3.874 -3.012 1.00 0.00 O ATOM 0 H TYR A 7 -5.906 1.045 -1.460 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.311 2.110 -3.668 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.735 3.332 -0.914 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.371 4.157 -2.416 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.984 2.117 -0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -6.124 4.842 -3.896 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.411 2.361 -1.132 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.550 5.085 -4.341 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.624 4.493 -3.760 1.00 0.00 H new ATOM 95 N ASN A 8 -2.024 2.372 -2.425 1.00 0.00 N ATOM 96 CA ASN A 8 -0.675 2.132 -1.923 1.00 0.00 C ATOM 97 C ASN A 8 -0.299 3.182 -0.882 1.00 0.00 C ATOM 98 O ASN A 8 -1.034 4.144 -0.658 1.00 0.00 O ATOM 99 CB ASN A 8 0.330 2.172 -3.073 1.00 0.00 C ATOM 100 CG ASN A 8 0.011 1.071 -4.080 1.00 0.00 C ATOM 101 OD1 ASN A 8 0.126 -0.113 -3.763 1.00 0.00 O ATOM 102 ND2 ASN A 8 -0.384 1.394 -5.281 1.00 0.00 N ATOM 0 H ASN A 8 -2.093 3.117 -3.118 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.652 1.146 -1.458 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.297 3.145 -3.563 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.342 2.043 -2.688 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.599 0.664 -5.961 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.478 2.376 -5.540 1.00 0.00 H new ATOM 109 N ASP A 9 0.850 2.993 -0.245 1.00 0.00 N ATOM 110 CA ASP A 9 1.317 3.935 0.769 1.00 0.00 C ATOM 111 C ASP A 9 2.137 5.047 0.122 1.00 0.00 C ATOM 112 O ASP A 9 1.629 6.137 -0.134 1.00 0.00 O ATOM 113 CB ASP A 9 2.171 3.200 1.807 1.00 0.00 C ATOM 114 CG ASP A 9 2.742 1.919 1.210 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.939 1.823 -0.005 1.00 0.00 O ATOM 0 H ASP A 9 1.473 2.202 -0.410 1.00 0.00 H new ATOM 0 HA ASP A 9 0.451 4.377 1.261 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.982 3.846 2.144 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.567 2.963 2.683 1.00 0.00 H new ATOM 120 N ILE A 10 3.411 4.759 -0.133 1.00 0.00 N ATOM 121 CA ILE A 10 4.299 5.741 -0.751 1.00 0.00 C ATOM 122 C ILE A 10 5.346 5.045 -1.615 1.00 0.00 C ATOM 123 O ILE A 10 5.725 5.548 -2.675 1.00 0.00 O ATOM 124 CB ILE A 10 4.986 6.574 0.329 1.00 0.00 C ATOM 125 CG1 ILE A 10 5.809 5.656 1.236 1.00 0.00 C ATOM 126 CG2 ILE A 10 3.932 7.299 1.165 1.00 0.00 C ATOM 127 CD1 ILE A 10 6.404 6.470 2.386 1.00 0.00 C ATOM 0 H ILE A 10 3.849 3.862 0.076 1.00 0.00 H new ATOM 0 HA ILE A 10 3.704 6.397 -1.386 1.00 0.00 H new ATOM 0 HB ILE A 10 5.642 7.305 -0.143 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.180 4.858 1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.605 5.181 0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.424 7.893 1.935 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.345 7.954 0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.275 6.568 1.635 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.990 5.815 3.031 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.047 7.252 1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.600 6.924 2.965 1.00 0.00 H new ATOM 139 N LEU A 11 5.808 3.886 -1.156 1.00 0.00 N ATOM 140 CA LEU A 11 6.805 3.123 -1.896 1.00 0.00 C ATOM 141 C LEU A 11 6.222 2.604 -3.205 1.00 0.00 C ATOM 142 O LEU A 11 6.882 2.617 -4.244 1.00 0.00 O ATOM 143 CB LEU A 11 7.293 1.946 -1.053 1.00 0.00 C ATOM 144 CG LEU A 11 7.838 2.466 0.280 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.332 1.289 1.125 1.00 0.00 C ATOM 146 CD2 LEU A 11 9.000 3.430 0.019 1.00 0.00 C ATOM 0 H LEU A 11 5.509 3.457 -0.280 1.00 0.00 H new ATOM 0 HA LEU A 11 7.643 3.782 -2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.475 1.247 -0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.070 1.399 -1.587 1.00 0.00 H new ATOM 0 HG LEU A 11 7.045 2.990 0.814 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.720 1.660 2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.505 0.604 1.314 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.123 0.764 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.387 3.799 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.792 2.908 -0.517 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.649 4.270 -0.581 1.00 0.00 H new ATOM 158 N GLY A 12 4.975 2.138 -3.151 1.00 0.00 N ATOM 159 CA GLY A 12 4.315 1.608 -4.342 1.00 0.00 C ATOM 160 C GLY A 12 3.464 0.389 -3.999 1.00 0.00 C ATOM 161 O GLY A 12 2.479 0.099 -4.677 1.00 0.00 O ATOM 0 H GLY A 12 4.407 2.117 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.688 2.380 -4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.064 1.336 -5.086 1.00 0.00 H new ATOM 165 N TYR A 13 3.854 -0.324 -2.947 1.00 0.00 N ATOM 166 CA TYR A 13 3.116 -1.509 -2.524 1.00 0.00 C ATOM 167 C TYR A 13 1.787 -1.114 -1.879 1.00 0.00 C ATOM 168 O TYR A 13 1.634 -0.001 -1.378 1.00 0.00 O ATOM 169 CB TYR A 13 3.952 -2.317 -1.529 1.00 0.00 C ATOM 170 CG TYR A 13 4.886 -3.233 -2.283 1.00 0.00 C ATOM 171 CD1 TYR A 13 6.017 -2.710 -2.918 1.00 0.00 C ATOM 172 CD2 TYR A 13 4.616 -4.605 -2.352 1.00 0.00 C ATOM 173 CE1 TYR A 13 6.880 -3.557 -3.621 1.00 0.00 C ATOM 174 CE2 TYR A 13 5.478 -5.453 -3.053 1.00 0.00 C ATOM 175 CZ TYR A 13 6.612 -4.930 -3.687 1.00 0.00 C ATOM 176 OH TYR A 13 7.464 -5.766 -4.379 1.00 0.00 O ATOM 0 H TYR A 13 4.670 -0.104 -2.376 1.00 0.00 H new ATOM 0 HA TYR A 13 2.910 -2.119 -3.403 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.523 -1.645 -0.888 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.300 -2.900 -0.879 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.224 -1.651 -2.866 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.741 -5.008 -1.863 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.752 -3.152 -4.113 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.270 -6.511 -3.106 1.00 0.00 H new ATOM 0 HH TYR A 13 7.134 -6.687 -4.325 1.00 0.00 H new ATOM 186 N PRO A 14 0.838 -2.012 -1.876 1.00 0.00 N ATOM 187 CA PRO A 14 -0.503 -1.753 -1.278 1.00 0.00 C ATOM 188 C PRO A 14 -0.404 -1.171 0.128 1.00 0.00 C ATOM 189 O PRO A 14 0.420 -1.602 0.932 1.00 0.00 O ATOM 190 CB PRO A 14 -1.164 -3.137 -1.251 1.00 0.00 C ATOM 191 CG PRO A 14 -0.473 -3.930 -2.312 1.00 0.00 C ATOM 192 CD PRO A 14 0.938 -3.370 -2.438 1.00 0.00 C ATOM 0 HA PRO A 14 -1.069 -1.017 -1.849 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.051 -3.607 -0.274 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.234 -3.065 -1.449 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.446 -4.987 -2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.005 -3.852 -3.260 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.658 -3.977 -1.889 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.267 -3.348 -3.477 1.00 0.00 H new ATOM 200 N ALA A 15 -1.251 -0.189 0.416 1.00 0.00 N ATOM 201 CA ALA A 15 -1.247 0.446 1.726 1.00 0.00 C ATOM 202 C ALA A 15 -2.104 -0.346 2.701 1.00 0.00 C ATOM 203 O ALA A 15 -2.909 -1.185 2.298 1.00 0.00 O ATOM 204 CB ALA A 15 -1.781 1.878 1.615 1.00 0.00 C ATOM 0 H ALA A 15 -1.943 0.181 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.222 0.471 2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.775 2.346 2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.148 2.451 0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.800 1.857 1.230 1.00 0.00 H new ATOM 210 N LEU A 16 -1.928 -0.074 3.991 1.00 0.00 N ATOM 211 CA LEU A 16 -2.697 -0.768 5.020 1.00 0.00 C ATOM 212 C LEU A 16 -3.539 0.227 5.812 1.00 0.00 C ATOM 213 O LEU A 16 -3.299 0.454 6.999 1.00 0.00 O ATOM 214 CB LEU A 16 -1.750 -1.508 5.967 1.00 0.00 C ATOM 215 CG LEU A 16 -0.674 -0.540 6.478 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.318 -0.887 7.929 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.581 -0.659 5.606 1.00 0.00 C ATOM 0 H LEU A 16 -1.266 0.616 4.347 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.359 -1.486 4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.309 -1.922 6.806 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.283 -2.346 5.450 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.056 0.480 6.430 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.446 -0.199 8.291 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.208 -0.801 8.552 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.061 -1.908 7.976 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.344 0.029 5.970 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.961 -1.680 5.652 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.332 -0.411 4.574 1.00 0.00 H new