USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 79 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 1 GLU N :NH3+ 170:sc= -5.92! (180deg=-6.4!) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.472 F(o=-4.5!,f=-0.47) USER MOD Single : A 10 HIS : no HE2:sc= -0.998 K(o=-1,f=-4.3) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 18:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.522 -3.865 4.761 1.00 0.00 N ATOM 2 CA GLU A 1 3.735 -4.713 4.944 1.00 0.00 C ATOM 3 C GLU A 1 4.855 -4.269 3.989 1.00 0.00 C ATOM 4 O GLU A 1 6.013 -4.553 4.220 1.00 0.00 O ATOM 5 CB GLU A 1 3.384 -6.208 4.677 1.00 0.00 C ATOM 6 CG GLU A 1 3.049 -6.502 3.185 1.00 0.00 C ATOM 7 CD GLU A 1 1.881 -5.635 2.679 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.795 -5.805 3.208 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.144 -4.845 1.789 1.00 0.00 O ATOM 0 H1 GLU A 1 1.726 -4.280 5.286 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.711 -2.907 5.119 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.282 -3.816 3.750 1.00 0.00 H new ATOM 0 HA GLU A 1 4.083 -4.599 5.971 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.223 -6.832 4.984 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.533 -6.491 5.296 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.931 -6.318 2.571 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.796 -7.556 3.070 1.00 0.00 H new ATOM 18 N CYS A 2 4.467 -3.583 2.943 1.00 0.00 N ATOM 19 CA CYS A 2 5.443 -3.083 1.923 1.00 0.00 C ATOM 20 C CYS A 2 4.837 -1.911 1.188 1.00 0.00 C ATOM 21 O CYS A 2 5.386 -0.834 1.056 1.00 0.00 O ATOM 22 CB CYS A 2 5.757 -4.124 0.817 1.00 0.00 C ATOM 23 SG CYS A 2 4.467 -4.597 -0.384 1.00 0.00 S ATOM 0 H CYS A 2 3.495 -3.343 2.748 1.00 0.00 H new ATOM 0 HA CYS A 2 6.350 -2.839 2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.607 -3.746 0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.087 -5.036 1.315 1.00 0.00 H new ATOM 28 N CYS A 3 3.667 -2.255 0.745 1.00 0.00 N ATOM 29 CA CYS A 3 2.791 -1.378 -0.040 1.00 0.00 C ATOM 30 C CYS A 3 1.505 -1.106 0.740 1.00 0.00 C ATOM 31 O CYS A 3 1.008 0.005 0.752 1.00 0.00 O ATOM 32 CB CYS A 3 2.661 -2.190 -1.311 1.00 0.00 C ATOM 33 SG CYS A 3 4.152 -3.135 -1.765 1.00 0.00 S ATOM 0 H CYS A 3 3.265 -3.177 0.914 1.00 0.00 H new ATOM 0 HA CYS A 3 3.140 -0.368 -0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.827 -2.883 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.409 -1.518 -2.131 1.00 0.00 H new ATOM 38 N ASN A 4 1.016 -2.150 1.361 1.00 0.00 N ATOM 39 CA ASN A 4 -0.224 -2.078 2.176 1.00 0.00 C ATOM 40 C ASN A 4 0.025 -2.470 3.654 1.00 0.00 C ATOM 41 O ASN A 4 -0.482 -3.466 4.133 1.00 0.00 O ATOM 42 CB ASN A 4 -1.224 -3.013 1.504 1.00 0.00 C ATOM 43 CG ASN A 4 -2.645 -2.843 2.072 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.970 -1.761 2.726 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -3.484 -3.710 1.922 1.00 0.00 N flip ATOM 0 H ASN A 4 1.443 -3.076 1.332 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.603 -1.057 2.215 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.237 -2.819 0.431 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.901 -4.046 1.638 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.251 -4.563 1.414 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.421 -3.584 2.304 1.00 0.00 H new ATOM 52 N PRO A 5 0.807 -1.672 4.343 1.00 0.00 N ATOM 53 CA PRO A 5 0.726 -1.539 5.826 1.00 0.00 C ATOM 54 C PRO A 5 -0.550 -0.746 6.090 1.00 0.00 C ATOM 55 O PRO A 5 -1.443 -1.141 6.813 1.00 0.00 O ATOM 56 CB PRO A 5 1.968 -0.795 6.235 1.00 0.00 C ATOM 57 CG PRO A 5 2.538 -0.140 4.966 1.00 0.00 C ATOM 58 CD PRO A 5 1.870 -0.801 3.762 1.00 0.00 C ATOM 0 HA PRO A 5 0.682 -2.475 6.382 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.736 -0.041 6.987 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.696 -1.474 6.679 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.345 0.933 4.969 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.619 -0.269 4.922 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.446 -0.057 3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.586 -1.384 3.184 1.00 0.00 H new ATOM 66 N ALA A 6 -0.527 0.382 5.439 1.00 0.00 N ATOM 67 CA ALA A 6 -1.613 1.377 5.477 1.00 0.00 C ATOM 68 C ALA A 6 -1.567 2.127 4.144 1.00 0.00 C ATOM 69 O ALA A 6 -1.504 3.337 4.098 1.00 0.00 O ATOM 70 CB ALA A 6 -1.371 2.314 6.678 1.00 0.00 C ATOM 0 H ALA A 6 0.256 0.662 4.848 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.598 0.927 5.603 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.165 3.059 6.724 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.366 1.731 7.599 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.410 2.815 6.561 1.00 0.00 H new ATOM 76 N CYS A 7 -1.606 1.357 3.081 1.00 0.00 N ATOM 77 CA CYS A 7 -1.564 1.904 1.688 1.00 0.00 C ATOM 78 C CYS A 7 -0.346 2.836 1.565 1.00 0.00 C ATOM 79 O CYS A 7 -0.375 3.853 0.899 1.00 0.00 O ATOM 80 CB CYS A 7 -2.857 2.683 1.417 1.00 0.00 C ATOM 81 SG CYS A 7 -3.156 3.179 -0.297 1.00 0.00 S ATOM 0 H CYS A 7 -1.667 0.340 3.125 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.478 1.096 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.698 2.074 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.851 3.580 2.036 1.00 0.00 H new ATOM 86 N GLY A 8 0.699 2.425 2.237 1.00 0.00 N ATOM 87 CA GLY A 8 1.974 3.199 2.249 1.00 0.00 C ATOM 88 C GLY A 8 1.743 4.425 3.144 1.00 0.00 C ATOM 89 O GLY A 8 2.118 5.528 2.800 1.00 0.00 O ATOM 0 H GLY A 8 0.721 1.567 2.789 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.792 2.589 2.633 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.250 3.504 1.240 1.00 0.00 H new ATOM 93 N ARG A 9 1.120 4.162 4.271 1.00 0.00 N ATOM 94 CA ARG A 9 0.786 5.207 5.292 1.00 0.00 C ATOM 95 C ARG A 9 -0.101 6.294 4.658 1.00 0.00 C ATOM 96 O ARG A 9 0.347 7.348 4.249 1.00 0.00 O ATOM 97 CB ARG A 9 2.120 5.792 5.849 1.00 0.00 C ATOM 98 CG ARG A 9 1.860 6.922 6.883 1.00 0.00 C ATOM 99 CD ARG A 9 1.058 6.398 8.097 1.00 0.00 C ATOM 100 NE ARG A 9 0.686 7.567 8.953 1.00 0.00 N ATOM 101 CZ ARG A 9 -0.311 8.358 8.634 1.00 0.00 C ATOM 102 NH1 ARG A 9 -1.012 8.146 7.550 1.00 0.00 N ATOM 103 NH2 ARG A 9 -0.579 9.356 9.429 1.00 0.00 N ATOM 0 H ARG A 9 0.817 3.224 4.533 1.00 0.00 H new ATOM 0 HA ARG A 9 0.222 4.776 6.119 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.700 4.996 6.317 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.719 6.182 5.026 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.811 7.333 7.222 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.313 7.735 6.406 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.164 5.872 7.763 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.654 5.684 8.666 1.00 0.00 H new ATOM 0 HE ARG A 9 1.219 7.753 9.803 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.786 7.359 6.942 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.785 8.768 7.313 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.020 9.503 10.270 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.347 9.990 9.210 1.00 0.00 H new ATOM 117 N HIS A 10 -1.360 5.947 4.619 1.00 0.00 N ATOM 118 CA HIS A 10 -2.452 6.799 4.054 1.00 0.00 C ATOM 119 C HIS A 10 -3.772 6.268 4.623 1.00 0.00 C ATOM 120 O HIS A 10 -4.561 7.003 5.184 1.00 0.00 O ATOM 121 CB HIS A 10 -2.491 6.682 2.515 1.00 0.00 C ATOM 122 CG HIS A 10 -1.260 7.335 1.883 1.00 0.00 C ATOM 123 ND1 HIS A 10 -0.176 6.713 1.555 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.018 8.651 1.532 1.00 0.00 C ATOM 125 CE1 HIS A 10 0.670 7.550 1.046 1.00 0.00 C ATOM 126 NE2 HIS A 10 0.188 8.768 1.013 1.00 0.00 N ATOM 0 H HIS A 10 -1.694 5.053 4.978 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.287 7.844 4.315 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.537 5.632 2.228 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.395 7.157 2.134 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -0.012 5.714 1.678 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.716 9.465 1.664 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.653 7.278 0.692 1.00 0.00 H new ATOM 134 N TYR A 11 -3.949 4.982 4.444 1.00 0.00 N ATOM 135 CA TYR A 11 -5.154 4.263 4.913 1.00 0.00 C ATOM 136 C TYR A 11 -4.893 2.744 4.936 1.00 0.00 C ATOM 137 O TYR A 11 -4.525 2.216 5.966 1.00 0.00 O ATOM 138 CB TYR A 11 -6.329 4.623 3.964 1.00 0.00 C ATOM 139 CG TYR A 11 -7.566 3.767 4.294 1.00 0.00 C ATOM 140 CD1 TYR A 11 -8.202 3.881 5.515 1.00 0.00 C ATOM 141 CD2 TYR A 11 -8.056 2.866 3.365 1.00 0.00 C ATOM 142 CE1 TYR A 11 -9.307 3.104 5.802 1.00 0.00 C ATOM 143 CE2 TYR A 11 -9.159 2.092 3.654 1.00 0.00 C ATOM 144 CZ TYR A 11 -9.791 2.206 4.875 1.00 0.00 C ATOM 145 OH TYR A 11 -10.895 1.431 5.164 1.00 0.00 O ATOM 0 H TYR A 11 -3.272 4.384 3.970 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.407 4.561 5.930 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.574 5.681 4.063 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.032 4.460 2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.833 4.582 6.249 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.570 2.769 2.405 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.796 3.201 6.760 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.531 1.392 2.920 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.100 0.855 4.398 1.00 0.00 H new ATOM 155 N SER A 12 -5.091 2.108 3.804 1.00 0.00 N ATOM 156 CA SER A 12 -4.894 0.630 3.629 1.00 0.00 C ATOM 157 C SER A 12 -5.516 0.191 2.288 1.00 0.00 C ATOM 158 O SER A 12 -6.717 0.042 2.179 1.00 0.00 O ATOM 159 CB SER A 12 -5.575 -0.168 4.789 1.00 0.00 C ATOM 160 OG SER A 12 -6.904 0.333 4.868 1.00 0.00 O ATOM 0 H SER A 12 -5.397 2.579 2.952 1.00 0.00 H new ATOM 0 HA SER A 12 -3.824 0.421 3.642 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.571 -1.238 4.584 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.044 -0.022 5.730 1.00 0.00 H new ATOM 0 HG SER A 12 -7.126 0.803 4.037 1.00 0.00 H new ATOM 166 N CYS A 13 -4.670 0.000 1.303 1.00 0.00 N ATOM 167 CA CYS A 13 -5.115 -0.424 -0.050 1.00 0.00 C ATOM 168 C CYS A 13 -4.665 -1.862 -0.331 1.00 0.00 C ATOM 169 O CYS A 13 -5.411 -2.808 -0.178 1.00 0.00 O ATOM 170 CB CYS A 13 -4.511 0.579 -1.030 1.00 0.00 C ATOM 171 SG CYS A 13 -4.927 2.315 -0.736 1.00 0.00 S ATOM 0 H CYS A 13 -3.662 0.126 1.391 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.201 -0.428 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.426 0.475 -1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.833 0.313 -2.037 1.00 0.00 H new