USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -4.72! C(o=-4.7!,f=-6!) USER MOD Single : A 23 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 29 N ASP A 12 -2.867 5.475 0.867 1.00 0.00 N ATOM 30 CA ASP A 12 -2.728 4.169 1.497 1.00 0.00 C ATOM 31 C ASP A 12 -2.119 3.214 0.521 1.00 0.00 C ATOM 32 O ASP A 12 -1.235 2.425 0.854 1.00 0.00 O ATOM 33 CB ASP A 12 -4.080 3.634 1.949 1.00 0.00 C ATOM 34 CG ASP A 12 -4.876 4.623 2.760 1.00 0.00 C ATOM 35 OD1 ASP A 12 -6.023 4.915 2.372 1.00 0.00 O ATOM 36 OD2 ASP A 12 -4.365 5.149 3.792 1.00 0.00 O ATOM 0 HA ASP A 12 -2.088 4.273 2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.659 3.345 1.072 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.926 2.732 2.540 1.00 0.00 H new ATOM 41 N TYR A 13 -2.584 3.311 -0.694 1.00 0.00 N ATOM 42 CA TYR A 13 -2.094 2.515 -1.780 1.00 0.00 C ATOM 43 C TYR A 13 -0.674 2.872 -2.084 1.00 0.00 C ATOM 44 O TYR A 13 0.168 2.005 -2.254 1.00 0.00 O ATOM 45 CB TYR A 13 -2.918 2.785 -3.016 1.00 0.00 C ATOM 46 CG TYR A 13 -2.394 2.118 -4.262 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.651 2.823 -5.216 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.644 0.786 -4.484 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.191 2.199 -6.344 1.00 0.00 C ATOM 50 CE2 TYR A 13 -2.181 0.149 -5.615 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.456 0.862 -6.545 1.00 0.00 C ATOM 52 OH TYR A 13 -0.984 0.233 -7.676 1.00 0.00 O ATOM 0 H TYR A 13 -3.327 3.957 -0.959 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.161 1.465 -1.495 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.940 2.449 -2.839 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.961 3.861 -3.183 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.438 3.870 -5.060 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.215 0.226 -3.758 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.621 2.754 -7.075 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.385 -0.900 -5.771 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.257 -0.708 -7.665 1.00 0.00 H new ATOM 62 N LEU A 14 -0.440 4.158 -2.163 1.00 0.00 N ATOM 63 CA LEU A 14 0.821 4.704 -2.550 1.00 0.00 C ATOM 64 C LEU A 14 1.882 4.253 -1.572 1.00 0.00 C ATOM 65 O LEU A 14 2.862 3.672 -1.964 1.00 0.00 O ATOM 66 CB LEU A 14 0.699 6.214 -2.568 1.00 0.00 C ATOM 67 CG LEU A 14 1.581 6.999 -3.556 1.00 0.00 C ATOM 68 CD1 LEU A 14 3.068 6.752 -3.344 1.00 0.00 C ATOM 69 CD2 LEU A 14 1.171 6.699 -4.991 1.00 0.00 C ATOM 0 H LEU A 14 -1.144 4.866 -1.953 1.00 0.00 H new ATOM 0 HA LEU A 14 1.108 4.358 -3.543 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.341 6.462 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.916 6.579 -1.564 1.00 0.00 H new ATOM 0 HG LEU A 14 1.417 8.058 -3.359 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.640 7.331 -4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.347 7.056 -2.335 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.283 5.692 -3.476 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.805 7.262 -5.676 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.284 5.633 -5.186 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.130 6.987 -5.140 1.00 0.00 H new ATOM 81 N SER A 15 1.635 4.437 -0.300 1.00 0.00 N ATOM 82 CA SER A 15 2.536 4.017 0.706 1.00 0.00 C ATOM 83 C SER A 15 2.747 2.488 0.676 1.00 0.00 C ATOM 84 O SER A 15 3.824 2.000 1.005 1.00 0.00 O ATOM 85 CB SER A 15 1.985 4.470 2.029 1.00 0.00 C ATOM 86 OG SER A 15 1.844 5.881 2.047 1.00 0.00 O ATOM 0 H SER A 15 0.792 4.888 0.055 1.00 0.00 H new ATOM 0 HA SER A 15 3.517 4.461 0.537 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.019 3.999 2.208 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.648 4.154 2.834 1.00 0.00 H new ATOM 0 HG SER A 15 1.483 6.163 2.913 1.00 0.00 H new ATOM 92 N ASP A 16 1.738 1.756 0.243 1.00 0.00 N ATOM 93 CA ASP A 16 1.823 0.298 0.179 1.00 0.00 C ATOM 94 C ASP A 16 2.704 -0.132 -0.955 1.00 0.00 C ATOM 95 O ASP A 16 3.747 -0.770 -0.764 1.00 0.00 O ATOM 96 CB ASP A 16 0.456 -0.322 -0.077 1.00 0.00 C ATOM 97 CG ASP A 16 0.418 -1.823 0.095 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.028 -2.526 -0.847 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.794 -2.333 1.163 1.00 0.00 O ATOM 0 H ASP A 16 0.847 2.141 -0.071 1.00 0.00 H new ATOM 0 HA ASP A 16 2.224 -0.032 1.137 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.269 0.129 0.601 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.141 -0.075 -1.091 1.00 0.00 H new ATOM 104 N HIS A 17 2.316 0.244 -2.142 1.00 0.00 N ATOM 105 CA HIS A 17 2.976 -0.276 -3.282 1.00 0.00 C ATOM 106 C HIS A 17 4.394 0.280 -3.408 1.00 0.00 C ATOM 107 O HIS A 17 5.304 -0.426 -3.817 1.00 0.00 O ATOM 108 CB HIS A 17 2.172 -0.105 -4.598 1.00 0.00 C ATOM 109 CG HIS A 17 2.169 1.270 -5.218 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.176 1.493 -6.571 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.128 2.488 -4.651 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.132 2.809 -6.765 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.102 3.457 -5.632 1.00 0.00 N ATOM 0 H HIS A 17 1.557 0.899 -2.333 1.00 0.00 H new ATOM 0 HA HIS A 17 3.048 -1.352 -3.121 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.567 -0.808 -5.332 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.139 -0.393 -4.405 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.209 0.779 -7.298 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.117 2.679 -3.588 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.122 3.281 -7.736 1.00 0.00 H new ATOM 121 N LEU A 18 4.561 1.529 -3.004 1.00 0.00 N ATOM 122 CA LEU A 18 5.814 2.235 -3.102 1.00 0.00 C ATOM 123 C LEU A 18 6.809 1.693 -2.123 1.00 0.00 C ATOM 124 O LEU A 18 7.976 1.500 -2.481 1.00 0.00 O ATOM 125 CB LEU A 18 5.566 3.748 -2.905 1.00 0.00 C ATOM 126 CG LEU A 18 6.747 4.743 -2.913 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.487 4.712 -1.595 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.693 4.465 -4.075 1.00 0.00 C ATOM 0 H LEU A 18 3.811 2.085 -2.592 1.00 0.00 H new ATOM 0 HA LEU A 18 6.241 2.087 -4.094 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.873 4.065 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.050 3.868 -1.952 1.00 0.00 H new ATOM 0 HG LEU A 18 6.339 5.745 -3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.314 5.421 -1.625 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.806 4.984 -0.789 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.875 3.709 -1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.514 5.181 -4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.091 3.454 -3.987 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.151 4.561 -5.016 1.00 0.00 H new ATOM 140 N TRP A 19 6.369 1.426 -0.885 1.00 0.00 N ATOM 141 CA TRP A 19 7.292 0.944 0.112 1.00 0.00 C ATOM 142 C TRP A 19 7.885 -0.361 -0.390 1.00 0.00 C ATOM 143 O TRP A 19 9.098 -0.588 -0.351 1.00 0.00 O ATOM 144 CB TRP A 19 6.604 0.783 1.523 1.00 0.00 C ATOM 145 CG TRP A 19 6.072 -0.594 1.889 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.792 -0.954 1.930 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.825 -1.756 2.261 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.670 -2.275 2.283 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.924 -2.787 2.489 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.167 -2.008 2.402 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.346 -4.061 2.853 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.588 -3.260 2.764 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.679 -4.274 2.984 1.00 0.00 C ATOM 0 H TRP A 19 5.405 1.536 -0.571 1.00 0.00 H new ATOM 0 HA TRP A 19 8.089 1.673 0.261 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.325 1.079 2.285 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.776 1.489 1.576 1.00 0.00 H new ATOM 0 HD1 TRP A 19 3.962 -0.297 1.715 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.794 -2.789 2.376 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.888 -1.223 2.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.635 -4.855 3.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.644 -3.456 2.879 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.035 -5.254 3.265 1.00 0.00 H new ATOM 164 N ARG A 20 7.022 -1.189 -0.902 1.00 0.00 N ATOM 165 CA ARG A 20 7.390 -2.465 -1.366 1.00 0.00 C ATOM 166 C ARG A 20 8.181 -2.381 -2.666 1.00 0.00 C ATOM 167 O ARG A 20 9.004 -3.228 -2.951 1.00 0.00 O ATOM 168 CB ARG A 20 6.155 -3.269 -1.486 1.00 0.00 C ATOM 169 CG ARG A 20 6.348 -4.750 -1.398 1.00 0.00 C ATOM 170 CD ARG A 20 5.102 -5.320 -0.798 1.00 0.00 C ATOM 171 NE ARG A 20 3.930 -4.950 -1.591 1.00 0.00 N ATOM 172 CZ ARG A 20 2.834 -4.350 -1.128 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.652 -4.179 0.176 1.00 0.00 N ATOM 174 NH2 ARG A 20 1.907 -3.950 -1.975 1.00 0.00 N ATOM 0 H ARG A 20 6.029 -0.979 -1.004 1.00 0.00 H new ATOM 0 HA ARG A 20 8.064 -2.953 -0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.463 -2.962 -0.702 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.680 -3.037 -2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.529 -5.174 -2.386 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.216 -4.990 -0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.182 -6.406 -0.744 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.985 -4.957 0.223 1.00 0.00 H new ATOM 0 HE ARG A 20 3.954 -5.171 -2.587 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.356 -4.509 0.837 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.808 -3.718 0.517 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.032 -4.101 -2.976 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.065 -3.490 -1.629 1.00 0.00 H new ATOM 188 N ALA A 21 7.934 -1.337 -3.431 1.00 0.00 N ATOM 189 CA ALA A 21 8.624 -1.110 -4.690 1.00 0.00 C ATOM 190 C ALA A 21 10.082 -0.750 -4.441 1.00 0.00 C ATOM 191 O ALA A 21 10.960 -1.099 -5.228 1.00 0.00 O ATOM 192 CB ALA A 21 7.922 -0.016 -5.512 1.00 0.00 C ATOM 0 H ALA A 21 7.248 -0.619 -3.199 1.00 0.00 H new ATOM 0 HA ALA A 21 8.593 -2.034 -5.268 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.458 0.135 -6.449 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.898 -0.322 -5.725 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.913 0.915 -4.945 1.00 0.00 H new ATOM 198 N LEU A 22 10.337 -0.070 -3.337 1.00 0.00 N ATOM 199 CA LEU A 22 11.692 0.325 -3.005 1.00 0.00 C ATOM 200 C LEU A 22 12.401 -0.807 -2.259 1.00 0.00 C ATOM 201 O LEU A 22 13.611 -0.996 -2.396 1.00 0.00 O ATOM 202 CB LEU A 22 11.673 1.625 -2.162 1.00 0.00 C ATOM 203 CG LEU A 22 11.396 1.503 -0.652 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.701 1.432 0.140 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.519 2.628 -0.145 1.00 0.00 C ATOM 0 H LEU A 22 9.629 0.218 -2.661 1.00 0.00 H new ATOM 0 HA LEU A 22 12.245 0.523 -3.923 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.637 2.118 -2.286 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.920 2.288 -2.587 1.00 0.00 H new ATOM 0 HG LEU A 22 10.850 0.572 -0.499 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.477 1.346 1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.275 0.563 -0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.283 2.336 -0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.349 2.503 0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.012 3.583 -0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.563 2.609 -0.669 1.00 0.00 H new ATOM 217 N ASN A 23 11.640 -1.579 -1.495 1.00 0.00 N ATOM 218 CA ASN A 23 12.216 -2.666 -0.705 1.00 0.00 C ATOM 219 C ASN A 23 12.398 -3.917 -1.512 1.00 0.00 C ATOM 220 O ASN A 23 13.260 -4.744 -1.211 1.00 0.00 O ATOM 221 CB ASN A 23 11.431 -2.949 0.601 1.00 0.00 C ATOM 222 CG ASN A 23 11.691 -1.897 1.665 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.589 -2.041 2.485 1.00 0.00 O ATOM 224 ND2 ASN A 23 10.942 -0.839 1.656 1.00 0.00 N ATOM 0 H ASN A 23 10.629 -1.477 -1.404 1.00 0.00 H new ATOM 0 HA ASN A 23 13.205 -2.319 -0.406 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.364 -2.985 0.381 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.711 -3.930 0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.094 -0.101 2.343 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.201 -0.745 0.962 1.00 0.00 H new ATOM 231 N ALA A 24 11.622 -4.049 -2.537 1.00 0.00 N ATOM 232 CA ALA A 24 11.705 -5.189 -3.398 1.00 0.00 C ATOM 233 C ALA A 24 11.672 -4.722 -4.837 1.00 0.00 C ATOM 234 O ALA A 24 12.714 -4.250 -5.319 1.00 0.00 O ATOM 235 CB ALA A 24 10.578 -6.176 -3.093 1.00 0.00 C ATOM 236 OXT ALA A 24 10.615 -4.814 -5.502 1.00 0.00 O ATOM 0 H ALA A 24 10.910 -3.369 -2.804 1.00 0.00 H new ATOM 0 HA ALA A 24 12.643 -5.717 -3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.658 -7.036 -3.758 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.656 -6.509 -2.058 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.616 -5.688 -3.246 1.00 0.00 H new