USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 4 SER OG : rot -31:sc= 0.351 USER MOD Single : A 9 ASN : amide:sc= -2.6 K(o=-2.6,f=-3.6!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.0933 X(o=-0.093,f=-0.0014) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.223 -0.200 -2.040 1.00 1.00 N ATOM 22 CA CYS A 3 -4.037 0.616 -0.834 1.00 1.00 C ATOM 23 C CYS A 3 -4.710 -0.043 0.365 1.00 1.00 C ATOM 24 O CYS A 3 -4.352 0.217 1.514 1.00 1.00 O ATOM 25 CB CYS A 3 -4.614 2.018 -1.038 1.00 1.00 C ATOM 26 SG CYS A 3 -3.367 3.254 -0.601 1.00 1.00 S ATOM 0 HA CYS A 3 -2.967 0.697 -0.643 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.923 2.148 -2.075 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.503 2.150 -0.422 1.00 1.00 H new ATOM 31 N SER A 4 -5.677 -0.905 0.084 1.00 1.00 N ATOM 32 CA SER A 4 -6.399 -1.618 1.134 1.00 1.00 C ATOM 33 C SER A 4 -5.870 -3.044 1.275 1.00 1.00 C ATOM 34 O SER A 4 -6.314 -3.796 2.142 1.00 1.00 O ATOM 35 CB SER A 4 -7.889 -1.659 0.801 1.00 1.00 C ATOM 36 OG SER A 4 -8.613 -2.152 1.925 1.00 1.00 O ATOM 0 H SER A 4 -5.982 -1.129 -0.863 1.00 1.00 H new ATOM 0 HA SER A 4 -6.249 -1.091 2.076 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.241 -0.662 0.537 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.062 -2.298 -0.065 1.00 1.00 H new ATOM 0 HG SER A 4 -8.055 -2.788 2.420 1.00 1.00 H new ATOM 42 N ASP A 5 -4.919 -3.407 0.417 1.00 1.00 N ATOM 43 CA ASP A 5 -4.334 -4.743 0.453 1.00 1.00 C ATOM 44 C ASP A 5 -3.016 -4.737 1.240 1.00 1.00 C ATOM 45 O ASP A 5 -2.063 -4.038 0.876 1.00 1.00 O ATOM 46 CB ASP A 5 -4.085 -5.237 -0.978 1.00 1.00 C ATOM 47 CG ASP A 5 -3.771 -6.724 -0.969 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.876 -7.118 -0.247 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.436 -7.453 -1.678 1.00 1.00 O ATOM 0 H ASP A 5 -4.540 -2.798 -0.308 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.031 -5.415 0.953 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.963 -5.046 -1.595 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.257 -4.685 -1.423 1.00 1.00 H new ATOM 54 N PRO A 6 -2.940 -5.503 2.302 1.00 1.00 N ATOM 55 CA PRO A 6 -1.710 -5.590 3.145 1.00 1.00 C ATOM 56 C PRO A 6 -0.479 -5.977 2.326 1.00 1.00 C ATOM 57 O PRO A 6 0.654 -5.804 2.773 1.00 1.00 O ATOM 58 CB PRO A 6 -2.041 -6.663 4.187 1.00 1.00 C ATOM 59 CG PRO A 6 -3.534 -6.748 4.214 1.00 1.00 C ATOM 60 CD PRO A 6 -4.017 -6.363 2.817 1.00 1.00 C ATOM 0 HA PRO A 6 -1.459 -4.630 3.595 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.598 -7.622 3.917 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.646 -6.394 5.166 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.860 -7.755 4.473 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.947 -6.076 4.966 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.164 -7.241 2.188 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.969 -5.834 2.854 1.00 1.00 H new ATOM 68 N ARG A 7 -0.708 -6.494 1.124 1.00 1.00 N ATOM 69 CA ARG A 7 0.394 -6.885 0.253 1.00 1.00 C ATOM 70 C ARG A 7 0.857 -5.687 -0.576 1.00 1.00 C ATOM 71 O ARG A 7 2.050 -5.499 -0.795 1.00 1.00 O ATOM 72 CB ARG A 7 -0.051 -8.026 -0.669 1.00 1.00 C ATOM 73 CG ARG A 7 1.173 -8.822 -1.138 1.00 1.00 C ATOM 74 CD ARG A 7 0.719 -10.001 -2.002 1.00 1.00 C ATOM 75 NE ARG A 7 0.001 -10.976 -1.179 1.00 1.00 N ATOM 76 CZ ARG A 7 -0.734 -11.929 -1.713 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.824 -12.042 -2.990 1.00 1.00 N ATOM 78 NH2 ARG A 7 -1.350 -12.764 -0.956 1.00 1.00 N ATOM 0 H ARG A 7 -1.637 -6.651 0.733 1.00 1.00 H new ATOM 0 HA ARG A 7 1.227 -7.230 0.865 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.743 -8.683 -0.142 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.586 -7.623 -1.529 1.00 1.00 H new ATOM 0 HG2 ARG A 7 1.842 -8.177 -1.708 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.735 -9.184 -0.277 1.00 1.00 H new ATOM 0 HD2 ARG A 7 0.074 -9.646 -2.806 1.00 1.00 H new ATOM 0 HD3 ARG A 7 1.582 -10.473 -2.470 1.00 1.00 H new ATOM 0 HE ARG A 7 0.072 -10.915 -0.163 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.324 -11.391 -3.596 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -1.395 -12.782 -3.397 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.270 -12.689 0.058 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.920 -13.503 -1.369 1.00 1.00 H new ATOM 103 N ASN A 9 -0.374 -2.182 0.015 1.00 1.00 N ATOM 104 CA ASN A 9 -0.186 -1.086 0.964 1.00 1.00 C ATOM 105 C ASN A 9 1.218 -1.130 1.573 1.00 1.00 C ATOM 106 O ASN A 9 1.872 -0.100 1.728 1.00 1.00 O ATOM 107 CB ASN A 9 -1.245 -1.186 2.066 1.00 1.00 C ATOM 108 CG ASN A 9 -1.284 0.098 2.883 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.285 0.480 3.482 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.376 0.797 2.940 1.00 1.00 N ATOM 0 HA ASN A 9 -0.295 -0.138 0.438 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -2.223 -1.373 1.623 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -1.023 -2.032 2.717 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -2.401 1.661 3.482 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.209 0.483 2.443 1.00 1.00 H new ATOM 117 N TYR A 10 1.676 -2.333 1.902 1.00 1.00 N ATOM 118 CA TYR A 10 3.007 -2.510 2.484 1.00 1.00 C ATOM 119 C TYR A 10 4.101 -2.207 1.454 1.00 1.00 C ATOM 120 O TYR A 10 5.071 -1.506 1.748 1.00 1.00 O ATOM 121 CB TYR A 10 3.162 -3.953 2.978 1.00 1.00 C ATOM 122 CG TYR A 10 2.607 -4.091 4.377 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.265 -3.792 4.637 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.438 -4.527 5.414 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.757 -3.928 5.937 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.929 -4.664 6.711 1.00 1.00 C ATOM 127 CZ TYR A 10 1.590 -4.366 6.972 1.00 1.00 C ATOM 128 OH TYR A 10 1.091 -4.501 8.252 1.00 1.00 O ATOM 0 H TYR A 10 1.150 -3.198 1.777 1.00 1.00 H new ATOM 0 HA TYR A 10 3.113 -1.816 3.318 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.641 -4.633 2.304 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.214 -4.237 2.967 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.621 -3.457 3.837 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.474 -4.758 5.214 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.278 -3.694 6.139 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.573 -5.000 7.510 1.00 1.00 H new ATOM 0 HH TYR A 10 1.802 -4.816 8.849 1.00 1.00 H new ATOM 138 N ASP A 11 3.943 -2.753 0.254 1.00 1.00 N ATOM 139 CA ASP A 11 4.925 -2.553 -0.809 1.00 1.00 C ATOM 140 C ASP A 11 4.877 -1.128 -1.369 1.00 1.00 C ATOM 141 O ASP A 11 5.855 -0.651 -1.949 1.00 1.00 O ATOM 142 CB ASP A 11 4.668 -3.556 -1.935 1.00 1.00 C ATOM 143 CG ASP A 11 5.306 -4.892 -1.601 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.505 -4.923 -1.404 1.00 1.00 O ATOM 145 OD2 ASP A 11 4.589 -5.868 -1.551 1.00 1.00 O ATOM 0 H ASP A 11 3.148 -3.336 -0.008 1.00 1.00 H new ATOM 0 HA ASP A 11 5.916 -2.710 -0.384 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.595 -3.683 -2.081 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.074 -3.175 -2.872 1.00 1.00 H new ATOM 150 N HIS A 12 3.742 -0.456 -1.204 1.00 1.00 N ATOM 151 CA HIS A 12 3.594 0.909 -1.718 1.00 1.00 C ATOM 152 C HIS A 12 3.349 1.929 -0.594 1.00 1.00 C ATOM 153 O HIS A 12 2.277 2.533 -0.517 1.00 1.00 O ATOM 154 CB HIS A 12 2.434 0.949 -2.721 1.00 1.00 C ATOM 155 CG HIS A 12 2.752 0.061 -3.892 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.189 0.567 -5.104 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.712 -1.303 -4.048 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.399 -0.474 -5.931 1.00 1.00 C ATOM 159 NE2 HIS A 12 3.123 -1.640 -5.337 1.00 1.00 N ATOM 0 H HIS A 12 2.920 -0.824 -0.726 1.00 1.00 H new ATOM 0 HA HIS A 12 4.527 1.186 -2.208 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.513 0.619 -2.241 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.268 1.971 -3.061 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.408 -2.007 -3.288 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.747 -0.379 -6.949 1.00 1.00 H new ATOM 0 HE2 HIS A 12 3.197 -2.574 -5.740 1.00 1.00 H new ATOM 167 N PRO A 13 4.319 2.153 0.261 1.00 1.00 N ATOM 168 CA PRO A 13 4.190 3.146 1.374 1.00 1.00 C ATOM 169 C PRO A 13 4.011 4.576 0.850 1.00 1.00 C ATOM 170 O PRO A 13 3.808 5.514 1.623 1.00 1.00 O ATOM 171 CB PRO A 13 5.507 3.015 2.157 1.00 1.00 C ATOM 172 CG PRO A 13 6.153 1.757 1.679 1.00 1.00 C ATOM 173 CD PRO A 13 5.631 1.495 0.270 1.00 1.00 C ATOM 0 HA PRO A 13 3.311 2.950 1.987 1.00 1.00 H new ATOM 0 HB2 PRO A 13 6.152 3.875 1.980 1.00 1.00 H new ATOM 0 HB3 PRO A 13 5.319 2.973 3.230 1.00 1.00 H new ATOM 0 HG2 PRO A 13 7.238 1.858 1.676 1.00 1.00 H new ATOM 0 HG3 PRO A 13 5.912 0.925 2.340 1.00 1.00 H new ATOM 0 HD2 PRO A 13 6.294 1.913 -0.488 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.546 0.428 0.066 1.00 1.00 H new ATOM 181 N GLU A 14 4.100 4.731 -0.468 1.00 1.00 N ATOM 182 CA GLU A 14 3.959 6.045 -1.098 1.00 1.00 C ATOM 183 C GLU A 14 2.490 6.389 -1.342 1.00 1.00 C ATOM 184 O GLU A 14 2.081 7.538 -1.176 1.00 1.00 O ATOM 185 CB GLU A 14 4.709 6.069 -2.438 1.00 1.00 C ATOM 186 CG GLU A 14 5.969 5.196 -2.358 1.00 1.00 C ATOM 187 CD GLU A 14 7.052 5.754 -3.270 1.00 1.00 C ATOM 188 OE1 GLU A 14 6.849 5.768 -4.467 1.00 1.00 O ATOM 189 OE2 GLU A 14 8.071 6.169 -2.759 1.00 1.00 O ATOM 0 H GLU A 14 4.269 3.966 -1.121 1.00 1.00 H new ATOM 0 HA GLU A 14 4.383 6.785 -0.420 1.00 1.00 H new ATOM 0 HB2 GLU A 14 4.058 5.708 -3.234 1.00 1.00 H new ATOM 0 HB3 GLU A 14 4.983 7.093 -2.691 1.00 1.00 H new ATOM 0 HG2 GLU A 14 6.331 5.160 -1.331 1.00 1.00 H new ATOM 0 HG3 GLU A 14 5.731 4.173 -2.648 1.00 1.00 H new ATOM 196 N ILE A 15 1.704 5.398 -1.753 1.00 1.00 N ATOM 197 CA ILE A 15 0.285 5.629 -2.035 1.00 1.00 C ATOM 198 C ILE A 15 -0.528 5.732 -0.742 1.00 1.00 C ATOM 199 O ILE A 15 -1.300 6.672 -0.564 1.00 1.00 O ATOM 200 CB ILE A 15 -0.270 4.508 -2.932 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.395 3.198 -2.143 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.681 4.286 -4.112 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.877 2.082 -3.073 1.00 1.00 C ATOM 0 H ILE A 15 2.017 4.438 -1.898 1.00 1.00 H new ATOM 0 HA ILE A 15 0.196 6.579 -2.562 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.256 4.804 -3.290 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.568 2.931 -1.707 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.095 3.325 -1.317 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.291 3.493 -4.749 1.00 1.00 H new ATOM 0 HG22 ILE A 15 0.766 5.207 -4.689 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.664 4.001 -3.738 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -0.965 1.152 -2.511 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.849 2.349 -3.488 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.161 1.949 -3.884 1.00 1.00 H new ATOM 215 N CYS A 16 -0.347 4.770 0.157 1.00 1.00 N ATOM 216 CA CYS A 16 -1.073 4.780 1.431 1.00 1.00 C ATOM 217 C CYS A 16 -0.203 5.353 2.550 1.00 1.00 C ATOM 218 O CYS A 16 -0.646 6.206 3.314 1.00 1.00 O ATOM 219 CB CYS A 16 -1.516 3.362 1.793 1.00 1.00 C ATOM 220 SG CYS A 16 -3.275 3.169 1.417 1.00 1.00 S ATOM 0 H CYS A 16 0.287 3.981 0.034 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.952 5.415 1.318 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.931 2.632 1.234 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.336 3.172 2.851 1.00 1.00 H new