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= -0.273 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -3.65! C(o=-3.6!,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.985 0.889 2.086 1.00 0.00 N ATOM 2 CA SER A 1 3.551 -0.402 1.726 1.00 0.00 C ATOM 3 C SER A 1 3.120 -1.470 2.725 1.00 0.00 C ATOM 4 O SER A 1 2.455 -1.171 3.718 1.00 0.00 O ATOM 5 CB SER A 1 5.075 -0.311 1.695 1.00 0.00 C ATOM 6 OG SER A 1 5.574 -0.352 3.025 1.00 0.00 O ATOM 0 H3 SER A 1 3.288 1.606 1.396 1.00 0.00 H new ATOM 0 HA SER A 1 3.185 -0.678 0.737 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.488 -1.135 1.113 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.386 0.612 1.206 1.00 0.00 H new ATOM 0 HG SER A 1 6.463 -0.765 3.028 1.00 0.00 H new ATOM 12 N LEU A 2 3.520 -2.709 2.468 1.00 0.00 N ATOM 13 CA LEU A 2 3.187 -3.813 3.361 1.00 0.00 C ATOM 14 C LEU A 2 1.753 -3.703 3.853 1.00 0.00 C ATOM 15 O LEU A 2 1.498 -3.590 5.053 1.00 0.00 O ATOM 16 CB LEU A 2 4.137 -3.787 4.556 1.00 0.00 C ATOM 17 CG LEU A 2 5.587 -3.964 4.068 1.00 0.00 C ATOM 18 CD1 LEU A 2 6.553 -3.317 5.067 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.918 -5.459 3.947 1.00 0.00 C ATOM 0 H LEU A 2 4.073 -2.975 1.653 1.00 0.00 H new ATOM 0 HA LEU A 2 3.290 -4.750 2.814 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.036 -2.844 5.093 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.879 -4.582 5.256 1.00 0.00 H new ATOM 0 HG LEU A 2 5.692 -3.486 3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.577 -3.445 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.329 -2.254 5.153 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.440 -3.792 6.042 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.945 -5.577 3.601 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.805 -5.937 4.920 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.239 -5.925 3.233 1.00 0.00 H new ATOM 31 N GLY A 3 0.822 -3.739 2.913 1.00 0.00 N ATOM 32 CA GLY A 3 -0.597 -3.644 3.243 1.00 0.00 C ATOM 33 C GLY A 3 -1.435 -4.455 2.266 1.00 0.00 C ATOM 34 O GLY A 3 -0.905 -5.236 1.476 1.00 0.00 O ATOM 0 H GLY A 3 1.019 -3.833 1.917 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.764 -4.004 4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.911 -2.601 3.219 1.00 0.00 H new ATOM 38 N SER A 4 -2.752 -4.273 2.331 1.00 0.00 N ATOM 39 CA SER A 4 -3.670 -4.999 1.452 1.00 0.00 C ATOM 40 C SER A 4 -4.746 -4.062 0.913 1.00 0.00 C ATOM 41 O SER A 4 -5.630 -4.481 0.170 1.00 0.00 O ATOM 42 CB SER A 4 -4.337 -6.139 2.224 1.00 0.00 C ATOM 43 OG SER A 4 -3.346 -6.881 2.922 1.00 0.00 O ATOM 0 H SER A 4 -3.208 -3.632 2.980 1.00 0.00 H new ATOM 0 HA SER A 4 -3.099 -5.405 0.617 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.068 -5.738 2.926 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.878 -6.790 1.537 1.00 0.00 H new ATOM 0 HG SER A 4 -3.773 -7.611 3.418 1.00 0.00 H new ATOM 49 N SER A 5 -4.668 -2.796 1.302 1.00 0.00 N ATOM 50 CA SER A 5 -5.650 -1.810 0.861 1.00 0.00 C ATOM 51 C SER A 5 -5.540 -1.573 -0.654 1.00 0.00 C ATOM 52 O SER A 5 -4.434 -1.553 -1.194 1.00 0.00 O ATOM 53 CB SER A 5 -5.433 -0.491 1.603 1.00 0.00 C ATOM 54 OG SER A 5 -6.612 0.300 1.511 1.00 0.00 O ATOM 0 H SER A 5 -3.942 -2.428 1.917 1.00 0.00 H new ATOM 0 HA SER A 5 -6.646 -2.194 1.083 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.191 -0.684 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.587 0.046 1.174 1.00 0.00 H new ATOM 0 HG SER A 5 -6.477 1.146 1.987 1.00 0.00 H new ATOM 60 N PRO A 6 -6.639 -1.375 -1.347 1.00 0.00 N ATOM 61 CA PRO A 6 -6.609 -1.123 -2.817 1.00 0.00 C ATOM 62 C PRO A 6 -5.542 -0.095 -3.209 1.00 0.00 C ATOM 63 O PRO A 6 -4.889 -0.227 -4.243 1.00 0.00 O ATOM 64 CB PRO A 6 -8.011 -0.568 -3.119 1.00 0.00 C ATOM 65 CG PRO A 6 -8.903 -1.126 -2.053 1.00 0.00 C ATOM 66 CD PRO A 6 -8.022 -1.386 -0.822 1.00 0.00 C ATOM 0 HA PRO A 6 -6.362 -2.026 -3.375 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.013 0.522 -3.101 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.348 -0.871 -4.110 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.703 -0.425 -1.814 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.377 -2.048 -2.390 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.164 -0.617 -0.063 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.262 -2.342 -0.357 1.00 0.00 H new ATOM 74 N TYR A 7 -5.382 0.932 -2.381 1.00 0.00 N ATOM 75 CA TYR A 7 -4.409 1.985 -2.652 1.00 0.00 C ATOM 76 C TYR A 7 -3.056 1.618 -2.063 1.00 0.00 C ATOM 77 O TYR A 7 -2.963 0.722 -1.227 1.00 0.00 O ATOM 78 CB TYR A 7 -4.887 3.304 -2.039 1.00 0.00 C ATOM 79 CG TYR A 7 -6.364 3.465 -2.300 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.284 2.785 -1.495 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.815 4.283 -3.341 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.654 2.922 -1.728 1.00 0.00 C ATOM 83 CE2 TYR A 7 -8.189 4.422 -3.575 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.109 3.741 -2.768 1.00 0.00 C ATOM 85 OH TYR A 7 -10.464 3.876 -2.997 1.00 0.00 O ATOM 0 H TYR A 7 -5.912 1.058 -1.519 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.310 2.098 -3.732 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.692 3.312 -0.967 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.336 4.140 -2.470 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.934 2.153 -0.692 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -6.105 4.807 -3.964 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.363 2.396 -1.106 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.539 5.054 -4.378 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.609 4.481 -3.754 1.00 0.00 H new ATOM 95 N ASN A 8 -2.012 2.312 -2.509 1.00 0.00 N ATOM 96 CA ASN A 8 -0.656 2.066 -2.022 1.00 0.00 C ATOM 97 C ASN A 8 -0.263 3.127 -1.004 1.00 0.00 C ATOM 98 O ASN A 8 -0.975 4.118 -0.821 1.00 0.00 O ATOM 99 CB ASN A 8 0.336 2.090 -3.184 1.00 0.00 C ATOM 100 CG ASN A 8 -0.010 0.992 -4.182 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.198 -0.162 -3.797 1.00 0.00 O ATOM 102 ND2 ASN A 8 -0.105 1.284 -5.449 1.00 0.00 N ATOM 0 H ASN A 8 -2.079 3.051 -3.209 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.633 1.084 -1.549 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.310 3.062 -3.676 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.350 1.948 -2.811 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.336 0.555 -6.124 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.051 2.241 -5.765 1.00 0.00 H new ATOM 109 N ASP A 9 0.873 2.921 -0.348 1.00 0.00 N ATOM 110 CA ASP A 9 1.357 3.872 0.652 1.00 0.00 C ATOM 111 C ASP A 9 2.241 4.928 -0.003 1.00 0.00 C ATOM 112 O ASP A 9 1.747 5.938 -0.505 1.00 0.00 O ATOM 113 CB ASP A 9 2.145 3.123 1.748 1.00 0.00 C ATOM 114 CG ASP A 9 2.754 1.845 1.190 1.00 0.00 C ATOM 115 OD1 ASP A 9 3.001 1.725 -0.011 1.00 0.00 O ATOM 0 H ASP A 9 1.475 2.109 -0.488 1.00 0.00 H new ATOM 0 HA ASP A 9 0.501 4.371 1.107 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.932 3.766 2.141 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.483 2.884 2.580 1.00 0.00 H new ATOM 120 N ILE A 10 3.546 4.690 0.018 1.00 0.00 N ATOM 121 CA ILE A 10 4.509 5.622 -0.567 1.00 0.00 C ATOM 122 C ILE A 10 5.522 4.871 -1.421 1.00 0.00 C ATOM 123 O ILE A 10 6.131 5.445 -2.326 1.00 0.00 O ATOM 124 CB ILE A 10 5.243 6.369 0.546 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.246 7.226 1.333 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.315 7.272 -0.069 1.00 0.00 C ATOM 127 CD1 ILE A 10 4.923 7.764 2.596 1.00 0.00 C ATOM 0 H ILE A 10 3.965 3.859 0.434 1.00 0.00 H new ATOM 0 HA ILE A 10 3.970 6.332 -1.195 1.00 0.00 H new ATOM 0 HB ILE A 10 5.712 5.650 1.217 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.894 8.053 0.716 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.372 6.633 1.601 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.840 7.806 0.724 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.025 6.664 -0.629 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.844 7.990 -0.740 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.215 8.374 3.157 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.253 6.930 3.215 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.784 8.372 2.317 1.00 0.00 H new ATOM 139 N LEU A 11 5.703 3.583 -1.132 1.00 0.00 N ATOM 140 CA LEU A 11 6.655 2.772 -1.887 1.00 0.00 C ATOM 141 C LEU A 11 5.989 2.198 -3.135 1.00 0.00 C ATOM 142 O LEU A 11 6.630 1.512 -3.934 1.00 0.00 O ATOM 143 CB LEU A 11 7.190 1.633 -1.016 1.00 0.00 C ATOM 144 CG LEU A 11 7.647 2.188 0.341 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.270 1.062 1.176 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.683 3.303 0.125 1.00 0.00 C ATOM 0 H LEU A 11 5.210 3.085 -0.391 1.00 0.00 H new ATOM 0 HA LEU A 11 7.487 3.408 -2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.416 0.880 -0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.023 1.140 -1.517 1.00 0.00 H new ATOM 0 HG LEU A 11 6.785 2.596 0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.593 1.459 2.138 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.531 0.277 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.129 0.649 0.647 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.004 3.693 1.091 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.544 2.901 -0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.236 4.106 -0.461 1.00 0.00 H new ATOM 158 N GLY A 12 4.700 2.484 -3.295 1.00 0.00 N ATOM 159 CA GLY A 12 3.947 1.999 -4.450 1.00 0.00 C ATOM 160 C GLY A 12 3.270 0.672 -4.136 1.00 0.00 C ATOM 161 O GLY A 12 2.399 0.214 -4.876 1.00 0.00 O ATOM 0 H GLY A 12 4.155 3.047 -2.642 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.197 2.736 -4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.617 1.878 -5.302 1.00 0.00 H new ATOM 165 N TYR A 13 3.672 0.064 -3.024 1.00 0.00 N ATOM 166 CA TYR A 13 3.097 -1.208 -2.605 1.00 0.00 C ATOM 167 C TYR A 13 1.778 -0.967 -1.875 1.00 0.00 C ATOM 168 O TYR A 13 1.589 0.076 -1.245 1.00 0.00 O ATOM 169 CB TYR A 13 4.085 -1.943 -1.682 1.00 0.00 C ATOM 170 CG TYR A 13 5.121 -2.664 -2.511 1.00 0.00 C ATOM 171 CD1 TYR A 13 6.225 -1.967 -3.011 1.00 0.00 C ATOM 172 CD2 TYR A 13 4.972 -4.029 -2.779 1.00 0.00 C ATOM 173 CE1 TYR A 13 7.182 -2.635 -3.781 1.00 0.00 C ATOM 174 CE2 TYR A 13 5.928 -4.698 -3.548 1.00 0.00 C ATOM 175 CZ TYR A 13 7.034 -4.002 -4.050 1.00 0.00 C ATOM 176 OH TYR A 13 7.977 -4.662 -4.810 1.00 0.00 O ATOM 0 H TYR A 13 4.391 0.430 -2.400 1.00 0.00 H new ATOM 0 HA TYR A 13 2.905 -1.823 -3.484 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.571 -1.232 -1.014 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.549 -2.655 -1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.339 -0.913 -2.803 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.118 -4.566 -2.392 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.035 -2.097 -4.168 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.814 -5.752 -3.755 1.00 0.00 H new ATOM 0 HH TYR A 13 7.723 -5.604 -4.900 1.00 0.00 H new ATOM 186 N PRO A 14 0.873 -1.903 -1.947 1.00 0.00 N ATOM 187 CA PRO A 14 -0.449 -1.791 -1.279 1.00 0.00 C ATOM 188 C PRO A 14 -0.337 -1.175 0.115 1.00 0.00 C ATOM 189 O PRO A 14 0.525 -1.554 0.908 1.00 0.00 O ATOM 190 CB PRO A 14 -0.933 -3.248 -1.202 1.00 0.00 C ATOM 191 CG PRO A 14 -0.224 -3.979 -2.308 1.00 0.00 C ATOM 192 CD PRO A 14 1.011 -3.169 -2.683 1.00 0.00 C ATOM 0 HA PRO A 14 -1.133 -1.137 -1.820 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.699 -3.686 -0.232 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.014 -3.307 -1.326 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.060 -4.980 -1.984 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.880 -4.097 -3.170 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.926 -3.691 -2.402 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.059 -2.997 -3.758 1.00 0.00 H new ATOM 200 N ALA A 15 -1.219 -0.225 0.403 1.00 0.00 N ATOM 201 CA ALA A 15 -1.228 0.444 1.696 1.00 0.00 C ATOM 202 C ALA A 15 -2.100 -0.335 2.683 1.00 0.00 C ATOM 203 O ALA A 15 -2.934 -1.148 2.286 1.00 0.00 O ATOM 204 CB ALA A 15 -1.764 1.884 1.533 1.00 0.00 C ATOM 0 H ALA A 15 -1.938 0.099 -0.244 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.211 0.485 2.085 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.770 2.382 2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.123 2.435 0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.779 1.852 1.136 1.00 0.00 H new ATOM 210 N LEU A 16 -1.896 -0.074 3.968 1.00 0.00 N ATOM 211 CA LEU A 16 -2.656 -0.735 5.025 1.00 0.00 C ATOM 212 C LEU A 16 -3.510 0.280 5.780 1.00 0.00 C ATOM 213 O LEU A 16 -3.332 0.482 6.983 1.00 0.00 O ATOM 214 CB LEU A 16 -1.698 -1.424 6.002 1.00 0.00 C ATOM 215 CG LEU A 16 -0.630 -0.422 6.506 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.251 -0.746 7.958 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.629 -0.512 5.625 1.00 0.00 C ATOM 0 H LEU A 16 -1.205 0.596 4.307 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.309 -1.479 4.570 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.257 -1.826 6.847 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.212 -2.267 5.511 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.042 0.586 6.453 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.501 -0.037 8.305 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.136 -0.674 8.590 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.152 -1.757 8.012 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.376 0.195 5.985 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.034 -1.523 5.671 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.369 -0.272 4.594 1.00 0.00 H new