USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 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 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -3.21! F(o=-4.2,f=-3.2!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.826 F(o=-3.3,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -3.997 0.558 0.696 1.00 1.00 N ATOM 22 CA CYS A 3 -3.468 1.251 1.877 1.00 1.00 C ATOM 23 C CYS A 3 -3.581 0.388 3.130 1.00 1.00 C ATOM 24 O CYS A 3 -2.713 0.426 4.001 1.00 1.00 O ATOM 25 CB CYS A 3 -4.230 2.554 2.100 1.00 1.00 C ATOM 26 SG CYS A 3 -3.263 3.923 1.422 1.00 1.00 S ATOM 0 HA CYS A 3 -2.414 1.458 1.693 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.206 2.507 1.617 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.408 2.709 3.164 1.00 1.00 H new ATOM 31 N SER A 4 -4.658 -0.377 3.218 1.00 1.00 N ATOM 32 CA SER A 4 -4.879 -1.246 4.373 1.00 1.00 C ATOM 33 C SER A 4 -4.598 -2.712 4.027 1.00 1.00 C ATOM 34 O SER A 4 -5.040 -3.615 4.737 1.00 1.00 O ATOM 35 CB SER A 4 -6.323 -1.104 4.864 1.00 1.00 C ATOM 36 OG SER A 4 -6.616 0.276 5.070 1.00 1.00 O ATOM 0 H SER A 4 -5.391 -0.417 2.510 1.00 1.00 H new ATOM 0 HA SER A 4 -4.190 -0.940 5.160 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.011 -1.529 4.133 1.00 1.00 H new ATOM 0 HB3 SER A 4 -6.460 -1.659 5.792 1.00 1.00 H new ATOM 0 HG SER A 4 -7.540 0.371 5.383 1.00 1.00 H new ATOM 42 N ASP A 5 -3.859 -2.942 2.942 1.00 1.00 N ATOM 43 CA ASP A 5 -3.529 -4.304 2.524 1.00 1.00 C ATOM 44 C ASP A 5 -2.009 -4.499 2.432 1.00 1.00 C ATOM 45 O ASP A 5 -1.412 -4.405 1.350 1.00 1.00 O ATOM 46 CB ASP A 5 -4.184 -4.599 1.171 1.00 1.00 C ATOM 47 CG ASP A 5 -4.449 -6.087 1.025 1.00 1.00 C ATOM 48 OD1 ASP A 5 -5.136 -6.632 1.866 1.00 1.00 O ATOM 49 OD2 ASP A 5 -3.972 -6.663 0.067 1.00 1.00 O ATOM 0 H ASP A 5 -3.480 -2.210 2.341 1.00 1.00 H new ATOM 0 HA ASP A 5 -3.912 -4.999 3.271 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.119 -4.046 1.084 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.536 -4.258 0.364 1.00 1.00 H new ATOM 54 N PRO A 6 -1.374 -4.783 3.544 1.00 1.00 N ATOM 55 CA PRO A 6 0.106 -5.008 3.595 1.00 1.00 C ATOM 56 C PRO A 6 0.538 -6.125 2.646 1.00 1.00 C ATOM 57 O PRO A 6 1.728 -6.364 2.445 1.00 1.00 O ATOM 58 CB PRO A 6 0.372 -5.385 5.059 1.00 1.00 C ATOM 59 CG PRO A 6 -0.806 -4.875 5.825 1.00 1.00 C ATOM 60 CD PRO A 6 -1.995 -4.924 4.870 1.00 1.00 C ATOM 0 HA PRO A 6 0.671 -4.131 3.278 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.477 -6.464 5.173 1.00 1.00 H new ATOM 0 HB3 PRO A 6 1.298 -4.935 5.418 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.991 -5.488 6.707 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -0.631 -3.858 6.175 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.543 -5.862 4.959 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.704 -4.120 5.069 1.00 1.00 H new ATOM 68 N ARG A 7 -0.447 -6.796 2.059 1.00 1.00 N ATOM 69 CA ARG A 7 -0.171 -7.881 1.118 1.00 1.00 C ATOM 70 C ARG A 7 0.067 -7.311 -0.282 1.00 1.00 C ATOM 71 O ARG A 7 0.687 -7.952 -1.135 1.00 1.00 O ATOM 72 CB ARG A 7 -1.337 -8.882 1.083 1.00 1.00 C ATOM 73 CG ARG A 7 -2.339 -8.583 2.202 1.00 1.00 C ATOM 74 CD ARG A 7 -3.203 -9.817 2.440 1.00 1.00 C ATOM 75 NE ARG A 7 -2.467 -10.759 3.276 1.00 1.00 N ATOM 76 CZ ARG A 7 -3.029 -11.848 3.759 1.00 1.00 C ATOM 77 NH1 ARG A 7 -4.239 -12.143 3.448 1.00 1.00 N ATOM 78 NH2 ARG A 7 -2.370 -12.615 4.547 1.00 1.00 N ATOM 0 H ARG A 7 -1.438 -6.611 2.215 1.00 1.00 H new ATOM 0 HA ARG A 7 0.725 -8.405 1.451 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.838 -8.831 0.116 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.955 -9.897 1.191 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -1.812 -8.311 3.116 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -2.964 -7.733 1.930 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -4.138 -9.534 2.925 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -3.465 -10.282 1.490 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.489 -10.569 3.493 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.769 -11.533 2.825 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -4.671 -12.987 3.824 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.410 -12.382 4.800 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -2.806 -13.458 4.921 1.00 1.00 H new ATOM 103 N ASN A 9 0.391 -3.482 -0.483 1.00 1.00 N ATOM 104 CA ASN A 9 1.127 -2.249 -0.193 1.00 1.00 C ATOM 105 C ASN A 9 2.637 -2.471 -0.346 1.00 1.00 C ATOM 106 O ASN A 9 3.186 -3.441 0.176 1.00 1.00 O ATOM 107 CB ASN A 9 0.809 -1.782 1.235 1.00 1.00 C ATOM 108 CG ASN A 9 0.278 -0.353 1.228 1.00 1.00 C ATOM 109 OD1 ASN A 9 0.687 0.484 0.328 1.00 1.00 O flip ATOM 110 ND2 ASN A 9 -0.535 0.012 2.068 1.00 1.00 N flip ATOM 0 HA ASN A 9 0.818 -1.482 -0.903 1.00 1.00 H new ATOM 0 HB2 ASN A 9 0.072 -2.447 1.685 1.00 1.00 H new ATOM 0 HB3 ASN A 9 1.707 -1.839 1.850 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -0.861 -0.642 2.780 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -0.886 0.970 2.056 1.00 1.00 H new ATOM 117 N TYR A 10 3.301 -1.577 -1.076 1.00 1.00 N ATOM 118 CA TYR A 10 4.735 -1.698 -1.303 1.00 1.00 C ATOM 119 C TYR A 10 5.539 -0.954 -0.233 1.00 1.00 C ATOM 120 O TYR A 10 4.987 -0.452 0.745 1.00 1.00 O ATOM 121 CB TYR A 10 5.095 -1.141 -2.687 1.00 1.00 C ATOM 122 CG TYR A 10 3.864 -0.601 -3.371 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.884 -1.477 -3.841 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.708 0.778 -3.535 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.741 -0.973 -4.478 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.566 1.282 -4.170 1.00 1.00 C ATOM 127 CZ TYR A 10 1.585 0.407 -4.642 1.00 1.00 C ATOM 128 OH TYR A 10 0.467 0.905 -5.270 1.00 1.00 O ATOM 0 H TYR A 10 2.869 -0.765 -1.518 1.00 1.00 H new ATOM 0 HA TYR A 10 4.990 -2.756 -1.249 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.839 -0.351 -2.586 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.543 -1.925 -3.297 1.00 1.00 H new ATOM 0 HD1 TYR A 10 3.006 -2.543 -3.714 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.468 1.455 -3.172 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.982 -1.650 -4.842 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.444 2.348 -4.295 1.00 1.00 H new ATOM 0 HH TYR A 10 0.517 1.883 -5.299 1.00 1.00 H new ATOM 138 N ASP A 11 6.849 -0.891 -0.442 1.00 1.00 N ATOM 139 CA ASP A 11 7.755 -0.217 0.488 1.00 1.00 C ATOM 140 C ASP A 11 7.709 1.303 0.324 1.00 1.00 C ATOM 141 O ASP A 11 8.395 2.040 1.035 1.00 1.00 O ATOM 142 CB ASP A 11 9.180 -0.715 0.230 1.00 1.00 C ATOM 143 CG ASP A 11 9.793 -1.244 1.514 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.149 -0.441 2.349 1.00 1.00 O ATOM 145 OD2 ASP A 11 9.885 -2.445 1.656 1.00 1.00 O ATOM 0 H ASP A 11 7.313 -1.301 -1.253 1.00 1.00 H new ATOM 0 HA ASP A 11 7.441 -0.449 1.506 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.167 -1.501 -0.525 1.00 1.00 H new ATOM 0 HB3 ASP A 11 9.791 0.097 -0.165 1.00 1.00 H new ATOM 150 N HIS A 12 6.905 1.767 -0.617 1.00 1.00 N ATOM 151 CA HIS A 12 6.790 3.203 -0.872 1.00 1.00 C ATOM 152 C HIS A 12 5.477 3.531 -1.586 1.00 1.00 C ATOM 153 O HIS A 12 5.464 3.876 -2.768 1.00 1.00 O ATOM 154 CB HIS A 12 7.984 3.676 -1.715 1.00 1.00 C ATOM 155 CG HIS A 12 8.091 2.855 -2.970 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.360 1.795 -3.432 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.052 3.099 -3.933 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 7.855 1.383 -4.667 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 8.876 2.205 -4.919 1.00 1.00 N flip ATOM 0 H HIS A 12 6.324 1.180 -1.216 1.00 1.00 H new ATOM 0 HA HIS A 12 6.793 3.725 0.085 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.864 4.729 -1.970 1.00 1.00 H new ATOM 0 HB3 HIS A 12 8.904 3.591 -1.136 1.00 1.00 H new ATOM 0 HD2 HIS A 12 9.808 3.870 -3.899 1.00 1.00 H new ATOM 0 HE1 HIS A 12 7.492 0.575 -5.285 1.00 1.00 H new ATOM 0 HE2 HIS A 12 9.453 2.159 -5.759 1.00 1.00 H new ATOM 167 N PRO A 13 4.378 3.423 -0.890 1.00 1.00 N ATOM 168 CA PRO A 13 3.037 3.711 -1.469 1.00 1.00 C ATOM 169 C PRO A 13 2.818 5.211 -1.667 1.00 1.00 C ATOM 170 O PRO A 13 2.273 5.641 -2.683 1.00 1.00 O ATOM 171 CB PRO A 13 2.046 3.150 -0.439 1.00 1.00 C ATOM 172 CG PRO A 13 2.861 2.482 0.631 1.00 1.00 C ATOM 173 CD PRO A 13 4.285 3.019 0.516 1.00 1.00 C ATOM 0 HA PRO A 13 2.918 3.263 -2.456 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.434 3.948 -0.017 1.00 1.00 H new ATOM 0 HB3 PRO A 13 1.365 2.439 -0.906 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.448 2.694 1.617 1.00 1.00 H new ATOM 0 HG3 PRO A 13 2.847 1.399 0.506 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.454 3.860 1.189 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.024 2.258 0.766 1.00 1.00 H new ATOM 181 N GLU A 14 3.258 5.986 -0.679 1.00 1.00 N ATOM 182 CA GLU A 14 3.136 7.445 -0.712 1.00 1.00 C ATOM 183 C GLU A 14 1.683 7.901 -0.556 1.00 1.00 C ATOM 184 O GLU A 14 0.770 7.326 -1.144 1.00 1.00 O ATOM 185 CB GLU A 14 3.720 7.985 -2.023 1.00 1.00 C ATOM 186 CG GLU A 14 5.180 7.526 -2.159 1.00 1.00 C ATOM 187 CD GLU A 14 6.113 8.523 -1.495 1.00 1.00 C ATOM 188 OE1 GLU A 14 6.033 8.672 -0.292 1.00 1.00 O ATOM 189 OE2 GLU A 14 6.899 9.126 -2.197 1.00 1.00 O ATOM 0 H GLU A 14 3.707 5.625 0.163 1.00 1.00 H new ATOM 0 HA GLU A 14 3.697 7.845 0.133 1.00 1.00 H new ATOM 0 HB2 GLU A 14 3.134 7.627 -2.870 1.00 1.00 H new ATOM 0 HB3 GLU A 14 3.667 9.074 -2.036 1.00 1.00 H new ATOM 0 HG2 GLU A 14 5.303 6.544 -1.703 1.00 1.00 H new ATOM 0 HG3 GLU A 14 5.439 7.423 -3.213 1.00 1.00 H new ATOM 196 N ILE A 15 1.494 8.950 0.242 1.00 1.00 N ATOM 197 CA ILE A 15 0.169 9.523 0.496 1.00 1.00 C ATOM 198 C ILE A 15 -0.937 8.467 0.470 1.00 1.00 C ATOM 199 O ILE A 15 -1.607 8.261 -0.548 1.00 1.00 O ATOM 200 CB ILE A 15 -0.129 10.609 -0.537 1.00 1.00 C ATOM 201 CG1 ILE A 15 1.042 11.597 -0.606 1.00 1.00 C ATOM 202 CG2 ILE A 15 -1.409 11.354 -0.143 1.00 1.00 C ATOM 203 CD1 ILE A 15 1.116 12.405 0.693 1.00 1.00 C ATOM 0 H ILE A 15 2.251 9.427 0.731 1.00 1.00 H new ATOM 0 HA ILE A 15 0.185 9.952 1.498 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.265 10.147 -1.515 1.00 1.00 H new ATOM 0 HG12 ILE A 15 1.976 11.058 -0.763 1.00 1.00 H new ATOM 0 HG13 ILE A 15 0.914 12.268 -1.456 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.621 12.128 -0.880 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -2.242 10.652 -0.105 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -1.276 11.813 0.837 1.00 1.00 H new ATOM 0 HD11 ILE A 15 1.949 13.105 0.639 1.00 1.00 H new ATOM 0 HD12 ILE A 15 0.186 12.957 0.831 1.00 1.00 H new ATOM 0 HD13 ILE A 15 1.265 11.728 1.534 1.00 1.00 H new ATOM 215 N CYS A 16 -1.128 7.815 1.604 1.00 1.00 N ATOM 216 CA CYS A 16 -2.158 6.785 1.736 1.00 1.00 C ATOM 217 C CYS A 16 -3.561 7.379 1.586 1.00 1.00 C ATOM 218 O CYS A 16 -4.446 7.120 2.401 1.00 1.00 O ATOM 219 CB CYS A 16 -2.031 6.095 3.098 1.00 1.00 C ATOM 220 SG CYS A 16 -1.885 4.310 2.846 1.00 1.00 S ATOM 0 H CYS A 16 -0.585 7.977 2.452 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.011 6.056 0.940 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.158 6.472 3.631 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -2.902 6.318 3.715 1.00 1.00 H new