USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 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 Set 1.1: A 1 GLU N :NH3+ -112:sc= 0.0478 (180deg=0) USER MOD Set 1.2: A 10 HIS : no HD1:sc= -1.08 X(o=-1,f=-0.75) USER MOD Single : A 4 ASN :FLIP amide:sc= 0.986 F(o=-0.73,f=0.99) USER MOD Single : A 11 TYR OH : rot -52:sc= 1.37 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.525 3.810 4.450 1.00 0.00 N ATOM 2 CA GLU A 1 -5.292 3.058 4.816 1.00 0.00 C ATOM 3 C GLU A 1 -5.160 1.799 3.959 1.00 0.00 C ATOM 4 O GLU A 1 -6.124 1.276 3.433 1.00 0.00 O ATOM 5 CB GLU A 1 -5.348 2.667 6.307 1.00 0.00 C ATOM 6 CG GLU A 1 -4.129 1.810 6.727 1.00 0.00 C ATOM 7 CD GLU A 1 -4.130 1.613 8.251 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.692 2.539 8.916 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.568 0.552 8.666 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.262 4.710 3.999 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.093 3.244 3.788 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.082 4.002 5.307 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.426 3.695 4.637 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.385 3.569 6.917 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.266 2.112 6.502 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.164 0.842 6.226 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.205 2.298 6.415 1.00 0.00 H new ATOM 18 N CYS A 2 -3.930 1.371 3.862 1.00 0.00 N ATOM 19 CA CYS A 2 -3.565 0.156 3.074 1.00 0.00 C ATOM 20 C CYS A 2 -2.518 -0.627 3.885 1.00 0.00 C ATOM 21 O CYS A 2 -1.961 -0.100 4.832 1.00 0.00 O ATOM 22 CB CYS A 2 -2.999 0.634 1.763 1.00 0.00 C ATOM 23 SG CYS A 2 -3.183 -0.371 0.272 1.00 0.00 S ATOM 0 H CYS A 2 -3.137 1.829 4.311 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.417 -0.496 2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.445 1.607 1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.932 0.798 1.912 1.00 0.00 H new ATOM 28 N CYS A 3 -2.275 -1.857 3.498 1.00 0.00 N ATOM 29 CA CYS A 3 -1.273 -2.686 4.239 1.00 0.00 C ATOM 30 C CYS A 3 -0.763 -3.883 3.418 1.00 0.00 C ATOM 31 O CYS A 3 -0.913 -5.029 3.800 1.00 0.00 O ATOM 32 CB CYS A 3 -1.934 -3.163 5.551 1.00 0.00 C ATOM 33 SG CYS A 3 -0.822 -3.885 6.779 1.00 0.00 S ATOM 0 H CYS A 3 -2.724 -2.319 2.707 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.394 -2.075 4.445 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.445 -2.315 6.007 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.698 -3.900 5.303 1.00 0.00 H new ATOM 38 N ASN A 4 -0.168 -3.565 2.298 1.00 0.00 N ATOM 39 CA ASN A 4 0.392 -4.613 1.377 1.00 0.00 C ATOM 40 C ASN A 4 1.751 -4.161 0.797 1.00 0.00 C ATOM 41 O ASN A 4 2.120 -3.011 0.934 1.00 0.00 O ATOM 42 CB ASN A 4 -0.619 -4.854 0.236 1.00 0.00 C ATOM 43 CG ASN A 4 -1.945 -5.345 0.829 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.087 -6.617 1.082 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.859 -4.581 1.068 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.042 -2.607 1.972 1.00 0.00 H new ATOM 0 HA ASN A 4 0.556 -5.536 1.933 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.777 -3.933 -0.326 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.226 -5.591 -0.464 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.756 -3.585 0.873 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.730 -4.935 1.464 1.00 0.00 H new ATOM 52 N PRO A 5 2.466 -5.067 0.165 1.00 0.00 N ATOM 53 CA PRO A 5 3.622 -4.707 -0.711 1.00 0.00 C ATOM 54 C PRO A 5 3.058 -3.949 -1.919 1.00 0.00 C ATOM 55 O PRO A 5 3.706 -3.095 -2.494 1.00 0.00 O ATOM 56 CB PRO A 5 4.288 -6.031 -1.094 1.00 0.00 C ATOM 57 CG PRO A 5 3.499 -7.158 -0.400 1.00 0.00 C ATOM 58 CD PRO A 5 2.239 -6.539 0.226 1.00 0.00 C ATOM 0 HA PRO A 5 4.364 -4.065 -0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.280 -6.166 -2.176 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.331 -6.042 -0.779 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.227 -7.931 -1.119 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.110 -7.635 0.366 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.343 -6.824 -0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.102 -6.876 1.254 1.00 0.00 H new ATOM 66 N ALA A 6 1.842 -4.311 -2.245 1.00 0.00 N ATOM 67 CA ALA A 6 1.113 -3.688 -3.391 1.00 0.00 C ATOM 68 C ALA A 6 0.741 -2.253 -2.995 1.00 0.00 C ATOM 69 O ALA A 6 0.617 -1.382 -3.835 1.00 0.00 O ATOM 70 CB ALA A 6 -0.150 -4.505 -3.680 1.00 0.00 C ATOM 0 H ALA A 6 1.312 -5.030 -1.752 1.00 0.00 H new ATOM 0 HA ALA A 6 1.733 -3.672 -4.287 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.689 -4.058 -4.515 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.128 -5.528 -3.934 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.789 -4.511 -2.797 1.00 0.00 H new ATOM 76 N CYS A 7 0.579 -2.065 -1.707 1.00 0.00 N ATOM 77 CA CYS A 7 0.220 -0.736 -1.145 1.00 0.00 C ATOM 78 C CYS A 7 1.430 0.200 -1.120 1.00 0.00 C ATOM 79 O CYS A 7 1.311 1.294 -0.611 1.00 0.00 O ATOM 80 CB CYS A 7 -0.280 -0.908 0.265 1.00 0.00 C ATOM 81 SG CYS A 7 -1.810 -1.817 0.567 1.00 0.00 S ATOM 0 H CYS A 7 0.685 -2.801 -1.009 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.552 -0.299 -1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.509 -1.401 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.404 0.088 0.690 1.00 0.00 H new ATOM 86 N GLY A 8 2.541 -0.250 -1.656 1.00 0.00 N ATOM 87 CA GLY A 8 3.806 0.562 -1.701 1.00 0.00 C ATOM 88 C GLY A 8 3.599 2.089 -1.766 1.00 0.00 C ATOM 89 O GLY A 8 4.340 2.841 -1.163 1.00 0.00 O ATOM 0 H GLY A 8 2.627 -1.175 -2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.401 0.329 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.388 0.252 -2.569 1.00 0.00 H new ATOM 93 N ARG A 9 2.591 2.488 -2.499 1.00 0.00 N ATOM 94 CA ARG A 9 2.249 3.928 -2.669 1.00 0.00 C ATOM 95 C ARG A 9 1.376 4.478 -1.524 1.00 0.00 C ATOM 96 O ARG A 9 1.679 5.516 -0.967 1.00 0.00 O ATOM 97 CB ARG A 9 1.516 4.067 -4.009 1.00 0.00 C ATOM 98 CG ARG A 9 2.313 3.445 -5.164 1.00 0.00 C ATOM 99 CD ARG A 9 3.609 4.221 -5.374 1.00 0.00 C ATOM 100 NE ARG A 9 4.424 3.528 -6.419 1.00 0.00 N ATOM 101 CZ ARG A 9 5.110 2.444 -6.146 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.100 1.931 -4.942 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.798 1.896 -7.109 1.00 0.00 N ATOM 0 H ARG A 9 1.973 1.852 -3.002 1.00 0.00 H new ATOM 0 HA ARG A 9 3.168 4.514 -2.650 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.540 3.586 -3.941 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.338 5.122 -4.218 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.535 2.401 -4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.718 3.459 -6.077 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.391 5.243 -5.683 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.167 4.283 -4.440 1.00 0.00 H new ATOM 0 HE ARG A 9 4.447 3.907 -7.366 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.554 2.375 -4.203 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.638 1.088 -4.743 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.792 2.311 -8.041 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.343 1.052 -6.930 1.00 0.00 H new ATOM 117 N HIS A 10 0.323 3.762 -1.213 1.00 0.00 N ATOM 118 CA HIS A 10 -0.630 4.164 -0.129 1.00 0.00 C ATOM 119 C HIS A 10 -0.515 3.291 1.130 1.00 0.00 C ATOM 120 O HIS A 10 -1.464 3.076 1.858 1.00 0.00 O ATOM 121 CB HIS A 10 -2.058 4.101 -0.754 1.00 0.00 C ATOM 122 CG HIS A 10 -3.140 4.499 0.257 1.00 0.00 C ATOM 123 ND1 HIS A 10 -4.345 4.036 0.287 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.088 5.386 1.314 1.00 0.00 C ATOM 125 CE1 HIS A 10 -4.995 4.578 1.269 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.251 5.426 1.935 1.00 0.00 N ATOM 0 H HIS A 10 0.077 2.889 -1.680 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.396 5.170 0.220 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.106 4.764 -1.618 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.252 3.091 -1.116 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.219 5.964 1.592 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.025 4.357 1.509 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.511 5.987 2.746 1.00 0.00 H new ATOM 134 N TYR A 11 0.676 2.817 1.358 1.00 0.00 N ATOM 135 CA TYR A 11 0.920 1.950 2.554 1.00 0.00 C ATOM 136 C TYR A 11 0.875 2.802 3.808 1.00 0.00 C ATOM 137 O TYR A 11 1.229 3.966 3.796 1.00 0.00 O ATOM 138 CB TYR A 11 2.282 1.291 2.444 1.00 0.00 C ATOM 139 CG TYR A 11 2.606 0.388 3.645 1.00 0.00 C ATOM 140 CD1 TYR A 11 2.224 -0.939 3.645 1.00 0.00 C ATOM 141 CD2 TYR A 11 3.293 0.888 4.734 1.00 0.00 C ATOM 142 CE1 TYR A 11 2.526 -1.752 4.715 1.00 0.00 C ATOM 143 CE2 TYR A 11 3.594 0.074 5.805 1.00 0.00 C ATOM 144 CZ TYR A 11 3.213 -1.251 5.803 1.00 0.00 C ATOM 145 OH TYR A 11 3.516 -2.070 6.873 1.00 0.00 O ATOM 0 H TYR A 11 1.493 2.989 0.772 1.00 0.00 H new ATOM 0 HA TYR A 11 0.151 1.179 2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.321 0.699 1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.048 2.062 2.358 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.685 -1.342 2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.597 1.924 4.746 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.223 -2.789 4.703 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.132 0.477 6.651 1.00 0.00 H new ATOM 0 HH TYR A 11 2.703 -2.524 7.178 1.00 0.00 H new ATOM 155 N SER A 12 0.436 2.156 4.849 1.00 0.00 N ATOM 156 CA SER A 12 0.317 2.832 6.176 1.00 0.00 C ATOM 157 C SER A 12 -0.048 1.813 7.264 1.00 0.00 C ATOM 158 O SER A 12 -1.137 1.834 7.805 1.00 0.00 O ATOM 159 CB SER A 12 -0.767 3.933 6.053 1.00 0.00 C ATOM 160 OG SER A 12 -0.796 4.572 7.321 1.00 0.00 O ATOM 0 H SER A 12 0.150 1.177 4.841 1.00 0.00 H new ATOM 0 HA SER A 12 1.267 3.282 6.463 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.521 4.641 5.261 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.738 3.504 5.806 1.00 0.00 H new ATOM 0 HG SER A 12 -1.466 5.287 7.312 1.00 0.00 H new ATOM 166 N CYS A 13 0.882 0.940 7.556 1.00 0.00 N ATOM 167 CA CYS A 13 0.625 -0.094 8.605 1.00 0.00 C ATOM 168 C CYS A 13 1.952 -0.668 9.126 1.00 0.00 C ATOM 169 O CYS A 13 2.019 -1.762 9.650 1.00 0.00 O ATOM 170 CB CYS A 13 -0.240 -1.198 7.985 1.00 0.00 C ATOM 171 SG CYS A 13 0.542 -2.402 6.889 1.00 0.00 S ATOM 0 H CYS A 13 1.802 0.898 7.117 1.00 0.00 H new ATOM 0 HA CYS A 13 0.104 0.350 9.453 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.707 -1.749 8.801 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.042 -0.715 7.427 1.00 0.00 H new HETATM 176 N NH2 A 14 3.038 0.044 9.001 1.00 0.00 N TER 179 NH2 A 14