USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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+ 132:sc= 0.0626 (180deg=-0.186) USER MOD Single : A 4 ASN : amide:sc= 0.271 K(o=0.27,f=-0.3) USER MOD Single : A 10 HIS : no HD1:sc= -1.03 K(o=-1,f=-0.39) USER MOD Single : A 11 TYR OH : rot 121:sc= 1.34 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.769 2.956 5.598 1.00 0.00 N ATOM 2 CA GLU A 1 -5.328 2.773 5.261 1.00 0.00 C ATOM 3 C GLU A 1 -5.143 1.544 4.361 1.00 0.00 C ATOM 4 O GLU A 1 -6.083 0.821 4.087 1.00 0.00 O ATOM 5 CB GLU A 1 -4.494 2.575 6.551 1.00 0.00 C ATOM 6 CG GLU A 1 -4.944 1.298 7.309 1.00 0.00 C ATOM 7 CD GLU A 1 -4.059 1.088 8.551 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.123 1.940 9.425 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.363 0.085 8.560 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.869 3.110 6.622 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.143 3.780 5.086 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.301 2.106 5.322 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.987 3.666 4.737 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.437 2.499 6.297 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.605 3.445 7.198 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.988 1.390 7.607 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.875 0.431 6.652 1.00 0.00 H new ATOM 18 N CYS A 2 -3.920 1.358 3.934 1.00 0.00 N ATOM 19 CA CYS A 2 -3.565 0.205 3.052 1.00 0.00 C ATOM 20 C CYS A 2 -2.527 -0.607 3.841 1.00 0.00 C ATOM 21 O CYS A 2 -1.935 -0.099 4.776 1.00 0.00 O ATOM 22 CB CYS A 2 -2.976 0.748 1.760 1.00 0.00 C ATOM 23 SG CYS A 2 -3.073 -0.250 0.254 1.00 0.00 S ATOM 0 H CYS A 2 -3.137 1.969 4.164 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.421 -0.417 2.789 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.463 1.701 1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.923 0.961 1.944 1.00 0.00 H new ATOM 28 N CYS A 3 -2.327 -1.840 3.449 1.00 0.00 N ATOM 29 CA CYS A 3 -1.336 -2.696 4.175 1.00 0.00 C ATOM 30 C CYS A 3 -0.866 -3.904 3.347 1.00 0.00 C ATOM 31 O CYS A 3 -1.042 -5.047 3.724 1.00 0.00 O ATOM 32 CB CYS A 3 -1.998 -3.153 5.494 1.00 0.00 C ATOM 33 SG CYS A 3 -0.895 -3.828 6.756 1.00 0.00 S ATOM 0 H CYS A 3 -2.801 -2.289 2.665 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.436 -2.112 4.369 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.527 -2.302 5.923 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.747 -3.908 5.256 1.00 0.00 H new ATOM 38 N ASN A 4 -0.274 -3.590 2.226 1.00 0.00 N ATOM 39 CA ASN A 4 0.256 -4.638 1.289 1.00 0.00 C ATOM 40 C ASN A 4 1.640 -4.219 0.746 1.00 0.00 C ATOM 41 O ASN A 4 2.047 -3.088 0.923 1.00 0.00 O ATOM 42 CB ASN A 4 -0.745 -4.807 0.125 1.00 0.00 C ATOM 43 CG ASN A 4 -2.108 -5.242 0.681 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.248 -6.303 1.257 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.137 -4.454 0.533 1.00 0.00 N ATOM 0 H ASN A 4 -0.130 -2.631 1.909 1.00 0.00 H new ATOM 0 HA ASN A 4 0.371 -5.584 1.819 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.846 -3.869 -0.421 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.375 -5.549 -0.582 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.048 -4.731 0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.031 -3.561 0.051 1.00 0.00 H new ATOM 52 N PRO A 5 2.336 -5.132 0.101 1.00 0.00 N ATOM 53 CA PRO A 5 3.520 -4.789 -0.741 1.00 0.00 C ATOM 54 C PRO A 5 3.008 -3.970 -1.934 1.00 0.00 C ATOM 55 O PRO A 5 3.709 -3.142 -2.485 1.00 0.00 O ATOM 56 CB PRO A 5 4.142 -6.125 -1.157 1.00 0.00 C ATOM 57 CG PRO A 5 3.301 -7.242 -0.509 1.00 0.00 C ATOM 58 CD PRO A 5 2.055 -6.596 0.116 1.00 0.00 C ATOM 0 HA PRO A 5 4.277 -4.192 -0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.145 -6.226 -2.242 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.180 -6.185 -0.828 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.013 -7.983 -1.254 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.882 -7.764 0.251 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.158 -6.832 -0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.890 -6.957 1.131 1.00 0.00 H new ATOM 66 N ALA A 6 1.775 -4.253 -2.274 1.00 0.00 N ATOM 67 CA ALA A 6 1.090 -3.563 -3.406 1.00 0.00 C ATOM 68 C ALA A 6 0.789 -2.123 -2.971 1.00 0.00 C ATOM 69 O ALA A 6 0.718 -1.225 -3.787 1.00 0.00 O ATOM 70 CB ALA A 6 -0.212 -4.306 -3.727 1.00 0.00 C ATOM 0 H ALA A 6 1.202 -4.952 -1.801 1.00 0.00 H new ATOM 0 HA ALA A 6 1.718 -3.554 -4.297 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.720 -3.809 -4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.016 -5.335 -4.007 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.858 -4.303 -2.849 1.00 0.00 H new ATOM 76 N CYS A 7 0.625 -1.962 -1.679 1.00 0.00 N ATOM 77 CA CYS A 7 0.331 -0.628 -1.092 1.00 0.00 C ATOM 78 C CYS A 7 1.582 0.251 -1.066 1.00 0.00 C ATOM 79 O CYS A 7 1.522 1.345 -0.544 1.00 0.00 O ATOM 80 CB CYS A 7 -0.167 -0.805 0.320 1.00 0.00 C ATOM 81 SG CYS A 7 -1.713 -1.695 0.596 1.00 0.00 S ATOM 0 H CYS A 7 0.685 -2.719 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.426 -0.143 -1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.613 -1.318 0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.276 0.187 0.758 1.00 0.00 H new ATOM 86 N GLY A 8 2.669 -0.237 -1.615 1.00 0.00 N ATOM 87 CA GLY A 8 3.954 0.538 -1.649 1.00 0.00 C ATOM 88 C GLY A 8 3.751 2.047 -1.900 1.00 0.00 C ATOM 89 O GLY A 8 4.507 2.869 -1.419 1.00 0.00 O ATOM 0 H GLY A 8 2.722 -1.158 -2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.478 0.401 -0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.596 0.130 -2.430 1.00 0.00 H new ATOM 93 N ARG A 9 2.722 2.346 -2.653 1.00 0.00 N ATOM 94 CA ARG A 9 2.362 3.747 -3.006 1.00 0.00 C ATOM 95 C ARG A 9 1.564 4.465 -1.898 1.00 0.00 C ATOM 96 O ARG A 9 1.843 5.608 -1.590 1.00 0.00 O ATOM 97 CB ARG A 9 1.536 3.696 -4.292 1.00 0.00 C ATOM 98 CG ARG A 9 2.313 3.050 -5.449 1.00 0.00 C ATOM 99 CD ARG A 9 3.446 3.974 -5.878 1.00 0.00 C ATOM 100 NE ARG A 9 4.157 3.345 -7.034 1.00 0.00 N ATOM 101 CZ ARG A 9 5.210 3.906 -7.574 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.671 5.038 -7.114 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.779 3.300 -8.580 1.00 0.00 N ATOM 0 H ARG A 9 2.095 1.646 -3.051 1.00 0.00 H new ATOM 0 HA ARG A 9 3.280 4.320 -3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.619 3.134 -4.112 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.240 4.707 -4.573 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.714 2.085 -5.138 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.645 2.862 -6.289 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.053 4.950 -6.161 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.137 4.136 -5.051 1.00 0.00 H new ATOM 0 HE ARG A 9 3.815 2.461 -7.410 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.210 5.494 -6.327 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.492 5.466 -7.542 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.402 2.416 -8.923 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.601 3.710 -9.024 1.00 0.00 H new ATOM 117 N HIS A 10 0.602 3.771 -1.341 1.00 0.00 N ATOM 118 CA HIS A 10 -0.261 4.345 -0.254 1.00 0.00 C ATOM 119 C HIS A 10 -0.310 3.443 0.998 1.00 0.00 C ATOM 120 O HIS A 10 -1.346 3.238 1.600 1.00 0.00 O ATOM 121 CB HIS A 10 -1.673 4.553 -0.875 1.00 0.00 C ATOM 122 CG HIS A 10 -2.630 5.309 0.066 1.00 0.00 C ATOM 123 ND1 HIS A 10 -3.856 5.597 -0.223 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.456 5.829 1.340 1.00 0.00 C ATOM 125 CE1 HIS A 10 -4.404 6.233 0.762 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.568 6.399 1.757 1.00 0.00 N ATOM 0 H HIS A 10 0.372 2.811 -1.597 1.00 0.00 H new ATOM 0 HA HIS A 10 0.152 5.290 0.100 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.577 5.106 -1.809 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.104 3.583 -1.122 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.540 5.774 1.909 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.425 6.584 0.764 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.739 6.863 2.649 1.00 0.00 H new ATOM 134 N TYR A 11 0.835 2.927 1.353 1.00 0.00 N ATOM 135 CA TYR A 11 0.947 2.034 2.554 1.00 0.00 C ATOM 136 C TYR A 11 0.846 2.888 3.811 1.00 0.00 C ATOM 137 O TYR A 11 1.177 4.059 3.801 1.00 0.00 O ATOM 138 CB TYR A 11 2.292 1.318 2.517 1.00 0.00 C ATOM 139 CG TYR A 11 2.563 0.436 3.746 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.170 0.969 4.869 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.220 -0.900 3.743 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.430 0.178 5.966 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.481 -1.691 4.840 1.00 0.00 C ATOM 144 CZ TYR A 11 3.089 -1.157 5.960 1.00 0.00 C ATOM 145 OH TYR A 11 3.351 -1.953 7.057 1.00 0.00 O ATOM 0 H TYR A 11 1.713 3.085 0.858 1.00 0.00 H new ATOM 0 HA TYR A 11 0.147 1.294 2.553 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.338 0.699 1.621 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.085 2.061 2.433 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.442 2.014 4.886 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.743 -1.329 2.874 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.904 0.607 6.836 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.209 -2.736 4.825 1.00 0.00 H new ATOM 0 HH TYR A 11 2.513 -2.336 7.391 1.00 0.00 H new ATOM 155 N SER A 12 0.392 2.244 4.851 1.00 0.00 N ATOM 156 CA SER A 12 0.223 2.928 6.170 1.00 0.00 C ATOM 157 C SER A 12 -0.218 1.915 7.236 1.00 0.00 C ATOM 158 O SER A 12 -1.343 1.943 7.698 1.00 0.00 O ATOM 159 CB SER A 12 -0.834 4.047 6.003 1.00 0.00 C ATOM 160 OG SER A 12 -0.882 4.702 7.264 1.00 0.00 O ATOM 0 H SER A 12 0.127 1.259 4.845 1.00 0.00 H new ATOM 0 HA SER A 12 1.168 3.363 6.496 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.553 4.739 5.209 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.807 3.634 5.736 1.00 0.00 H new ATOM 0 HG SER A 12 -1.537 5.430 7.230 1.00 0.00 H new ATOM 166 N CYS A 13 0.688 1.042 7.597 1.00 0.00 N ATOM 167 CA CYS A 13 0.364 0.010 8.630 1.00 0.00 C ATOM 168 C CYS A 13 1.656 -0.555 9.240 1.00 0.00 C ATOM 169 O CYS A 13 1.688 -1.639 9.789 1.00 0.00 O ATOM 170 CB CYS A 13 -0.450 -1.103 7.959 1.00 0.00 C ATOM 171 SG CYS A 13 0.407 -2.292 6.902 1.00 0.00 S ATOM 0 H CYS A 13 1.636 0.999 7.223 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.217 0.455 9.437 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.953 -1.664 8.746 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.227 -0.628 7.359 1.00 0.00 H new HETATM 176 N NH2 A 14 2.749 0.152 9.165 1.00 0.00 N TER 179 NH2 A 14