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 Set 1.1: A 1 GLU N :NH3+ -171:sc= -4.8! (180deg=-3.9!) USER MOD Set 1.2: A 4 ASN : amide:sc= -0.466 K(o=-5.3,f=-18!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0077 X(o=-0.0077,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.120 2.128 0.071 1.00 0.00 N ATOM 2 CA GLU A 1 -5.125 3.069 1.224 1.00 0.00 C ATOM 3 C GLU A 1 -5.497 2.328 2.519 1.00 0.00 C ATOM 4 O GLU A 1 -6.328 1.442 2.515 1.00 0.00 O ATOM 5 CB GLU A 1 -6.146 4.221 0.970 1.00 0.00 C ATOM 6 CG GLU A 1 -7.627 3.737 0.943 1.00 0.00 C ATOM 7 CD GLU A 1 -7.849 2.648 -0.125 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.705 2.984 -1.289 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.149 1.539 0.284 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.722 2.604 -0.764 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.541 1.296 0.304 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.094 1.826 -0.135 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.125 3.490 1.331 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.032 4.976 1.748 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.911 4.703 0.021 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.901 3.347 1.923 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.283 4.584 0.742 1.00 0.00 H new ATOM 18 N CYS A 2 -4.854 2.731 3.587 1.00 0.00 N ATOM 19 CA CYS A 2 -5.075 2.140 4.945 1.00 0.00 C ATOM 20 C CYS A 2 -4.801 0.634 4.979 1.00 0.00 C ATOM 21 O CYS A 2 -5.709 -0.163 4.825 1.00 0.00 O ATOM 22 CB CYS A 2 -6.526 2.425 5.376 1.00 0.00 C ATOM 23 SG CYS A 2 -7.089 4.142 5.261 1.00 0.00 S ATOM 0 H CYS A 2 -4.157 3.476 3.572 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.371 2.602 5.637 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.188 1.809 4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.644 2.097 6.409 1.00 0.00 H new ATOM 28 N CYS A 3 -3.544 0.320 5.185 1.00 0.00 N ATOM 29 CA CYS A 3 -3.051 -1.092 5.254 1.00 0.00 C ATOM 30 C CYS A 3 -3.961 -2.126 4.565 1.00 0.00 C ATOM 31 O CYS A 3 -4.443 -3.050 5.192 1.00 0.00 O ATOM 32 CB CYS A 3 -2.860 -1.485 6.742 1.00 0.00 C ATOM 33 SG CYS A 3 -1.486 -0.774 7.678 1.00 0.00 S ATOM 0 H CYS A 3 -2.810 1.016 5.313 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.110 -1.114 4.704 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.780 -1.231 7.268 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.758 -2.569 6.783 1.00 0.00 H new ATOM 38 N ASN A 4 -4.176 -1.932 3.285 1.00 0.00 N ATOM 39 CA ASN A 4 -5.035 -2.860 2.515 1.00 0.00 C ATOM 40 C ASN A 4 -4.260 -3.686 1.466 1.00 0.00 C ATOM 41 O ASN A 4 -3.733 -3.128 0.523 1.00 0.00 O ATOM 42 CB ASN A 4 -6.120 -2.079 1.810 1.00 0.00 C ATOM 43 CG ASN A 4 -5.600 -0.916 0.945 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.592 -0.294 1.215 1.00 0.00 O ATOM 45 ND2 ASN A 4 -6.277 -0.593 -0.123 1.00 0.00 N ATOM 0 H ASN A 4 -3.785 -1.160 2.744 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.455 -3.561 3.236 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.690 -2.760 1.178 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.810 -1.683 2.555 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.958 0.172 -0.717 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.125 -1.106 -0.363 1.00 0.00 H new ATOM 52 N PRO A 5 -4.214 -4.985 1.640 1.00 0.00 N ATOM 53 CA PRO A 5 -4.937 -5.725 2.710 1.00 0.00 C ATOM 54 C PRO A 5 -4.180 -5.659 4.053 1.00 0.00 C ATOM 55 O PRO A 5 -4.766 -5.924 5.086 1.00 0.00 O ATOM 56 CB PRO A 5 -5.064 -7.138 2.182 1.00 0.00 C ATOM 57 CG PRO A 5 -3.929 -7.312 1.148 1.00 0.00 C ATOM 58 CD PRO A 5 -3.424 -5.903 0.770 1.00 0.00 C ATOM 0 HA PRO A 5 -5.915 -5.294 2.926 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.971 -7.865 2.989 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.039 -7.296 1.721 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.119 -7.910 1.565 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.292 -7.838 0.265 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.354 -5.801 0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.589 -5.691 -0.286 1.00 0.00 H new ATOM 66 N ALA A 6 -2.912 -5.308 4.006 1.00 0.00 N ATOM 67 CA ALA A 6 -2.093 -5.220 5.262 1.00 0.00 C ATOM 68 C ALA A 6 -0.780 -4.431 5.065 1.00 0.00 C ATOM 69 O ALA A 6 0.301 -4.935 5.309 1.00 0.00 O ATOM 70 CB ALA A 6 -1.782 -6.646 5.723 1.00 0.00 C ATOM 0 H ALA A 6 -2.409 -5.078 3.149 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.668 -4.677 6.012 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.187 -6.612 6.635 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.714 -7.177 5.917 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.224 -7.166 4.945 1.00 0.00 H new ATOM 76 N CYS A 7 -0.925 -3.206 4.627 1.00 0.00 N ATOM 77 CA CYS A 7 0.241 -2.295 4.378 1.00 0.00 C ATOM 78 C CYS A 7 1.416 -2.972 3.652 1.00 0.00 C ATOM 79 O CYS A 7 2.571 -2.795 3.995 1.00 0.00 O ATOM 80 CB CYS A 7 0.707 -1.691 5.745 1.00 0.00 C ATOM 81 SG CYS A 7 -0.179 -0.196 6.253 1.00 0.00 S ATOM 0 H CYS A 7 -1.831 -2.784 4.425 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.097 -1.508 3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.589 -2.448 6.520 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.771 -1.463 5.682 1.00 0.00 H new ATOM 86 N GLY A 8 1.062 -3.741 2.649 1.00 0.00 N ATOM 87 CA GLY A 8 2.076 -4.471 1.827 1.00 0.00 C ATOM 88 C GLY A 8 3.047 -3.437 1.278 1.00 0.00 C ATOM 89 O GLY A 8 4.248 -3.549 1.432 1.00 0.00 O ATOM 0 H GLY A 8 0.095 -3.895 2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.603 -5.208 2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.593 -5.013 1.014 1.00 0.00 H new ATOM 93 N ARG A 9 2.458 -2.454 0.650 1.00 0.00 N ATOM 94 CA ARG A 9 3.246 -1.343 0.046 1.00 0.00 C ATOM 95 C ARG A 9 3.175 -0.134 0.998 1.00 0.00 C ATOM 96 O ARG A 9 3.580 0.956 0.645 1.00 0.00 O ATOM 97 CB ARG A 9 2.630 -1.016 -1.332 1.00 0.00 C ATOM 98 CG ARG A 9 2.347 -2.327 -2.128 1.00 0.00 C ATOM 99 CD ARG A 9 3.617 -3.192 -2.263 1.00 0.00 C ATOM 100 NE ARG A 9 3.281 -4.377 -3.108 1.00 0.00 N ATOM 101 CZ ARG A 9 4.115 -5.379 -3.245 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.274 -5.368 -2.640 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.752 -6.380 -3.997 1.00 0.00 N ATOM 0 H ARG A 9 1.448 -2.374 0.529 1.00 0.00 H new ATOM 0 HA ARG A 9 4.293 -1.613 -0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.704 -0.457 -1.200 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.309 -0.379 -1.899 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.568 -2.899 -1.624 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.968 -2.077 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.423 -2.616 -2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.967 -3.511 -1.281 1.00 0.00 H new ATOM 0 HE ARG A 9 2.382 -4.407 -3.589 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.536 -4.575 -2.055 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.916 -6.153 -2.753 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.842 -6.368 -4.458 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.378 -7.175 -4.124 1.00 0.00 H new ATOM 117 N HIS A 10 2.657 -0.385 2.182 1.00 0.00 N ATOM 118 CA HIS A 10 2.500 0.658 3.247 1.00 0.00 C ATOM 119 C HIS A 10 1.710 1.826 2.656 1.00 0.00 C ATOM 120 O HIS A 10 2.180 2.938 2.505 1.00 0.00 O ATOM 121 CB HIS A 10 3.914 1.085 3.716 1.00 0.00 C ATOM 122 CG HIS A 10 4.628 -0.177 4.212 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.529 -0.668 5.403 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.488 -1.040 3.555 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.252 -1.739 5.494 1.00 0.00 C ATOM 126 NE2 HIS A 10 5.866 -2.007 4.368 1.00 0.00 N ATOM 0 H HIS A 10 2.325 -1.308 2.461 1.00 0.00 H new ATOM 0 HA HIS A 10 1.954 0.283 4.113 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.468 1.544 2.897 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.848 1.827 4.512 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.803 -0.937 2.527 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.338 -2.338 6.389 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.493 -2.786 4.166 1.00 0.00 H new ATOM 134 N TYR A 11 0.494 1.472 2.341 1.00 0.00 N ATOM 135 CA TYR A 11 -0.501 2.402 1.739 1.00 0.00 C ATOM 136 C TYR A 11 -0.729 3.659 2.590 1.00 0.00 C ATOM 137 O TYR A 11 -0.478 3.665 3.780 1.00 0.00 O ATOM 138 CB TYR A 11 -1.823 1.631 1.555 1.00 0.00 C ATOM 139 CG TYR A 11 -1.511 0.220 1.012 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.109 0.014 -0.293 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.615 -0.872 1.845 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.816 -1.256 -0.747 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.325 -2.137 1.395 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.922 -2.341 0.097 1.00 0.00 C ATOM 145 OH TYR A 11 -0.627 -3.613 -0.346 1.00 0.00 O ATOM 0 H TYR A 11 0.135 0.528 2.485 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.115 2.751 0.781 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.353 1.560 2.505 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.477 2.164 0.865 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.023 0.855 -0.965 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.930 -0.731 2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.502 -1.401 -1.770 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.414 -2.978 2.067 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.757 -4.252 0.385 1.00 0.00 H new ATOM 155 N SER A 12 -1.207 4.686 1.934 1.00 0.00 N ATOM 156 CA SER A 12 -1.481 5.990 2.619 1.00 0.00 C ATOM 157 C SER A 12 -2.840 5.989 3.327 1.00 0.00 C ATOM 158 O SER A 12 -3.791 5.419 2.830 1.00 0.00 O ATOM 159 CB SER A 12 -1.444 7.115 1.574 1.00 0.00 C ATOM 160 OG SER A 12 -0.126 7.057 1.049 1.00 0.00 O ATOM 0 H SER A 12 -1.423 4.678 0.937 1.00 0.00 H new ATOM 0 HA SER A 12 -0.716 6.146 3.379 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.191 6.960 0.795 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.651 8.085 2.025 1.00 0.00 H new ATOM 0 HG SER A 12 -0.016 7.750 0.365 1.00 0.00 H new ATOM 166 N CYS A 13 -2.885 6.638 4.467 1.00 0.00 N ATOM 167 CA CYS A 13 -4.135 6.725 5.272 1.00 0.00 C ATOM 168 C CYS A 13 -3.964 7.735 6.411 1.00 0.00 C ATOM 169 O CYS A 13 -4.869 8.466 6.761 1.00 0.00 O ATOM 170 CB CYS A 13 -4.455 5.339 5.848 1.00 0.00 C ATOM 171 SG CYS A 13 -6.023 5.066 6.706 1.00 0.00 S ATOM 0 H CYS A 13 -2.086 7.121 4.878 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.954 7.058 4.634 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.405 4.625 5.026 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.655 5.082 6.542 1.00 0.00 H new HETATM 176 N NH2 A 14 -2.812 7.809 7.020 1.00 0.00 N TER 179 NH2 A 14