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+ 161:sc=-0.00554 (180deg=-0.501) USER MOD Single : A 4 ASN : amide:sc= -4.67! C(o=-4.7!,f=-6!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0309 X(o=-0.031,f=-0.4) USER MOD Single : A 11 TYR OH : rot 150:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.559 4.199 1.189 1.00 0.00 N ATOM 2 CA GLU A 1 -5.976 2.830 1.193 1.00 0.00 C ATOM 3 C GLU A 1 -5.206 2.591 2.509 1.00 0.00 C ATOM 4 O GLU A 1 -4.018 2.816 2.617 1.00 0.00 O ATOM 5 CB GLU A 1 -5.049 2.682 -0.062 1.00 0.00 C ATOM 6 CG GLU A 1 -4.066 3.871 -0.203 1.00 0.00 C ATOM 7 CD GLU A 1 -3.215 3.701 -1.474 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.769 3.948 -2.532 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.059 3.336 -1.322 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.789 4.475 0.213 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.425 4.209 1.765 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.871 4.870 1.586 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.761 2.076 1.138 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.485 1.752 0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.663 2.611 -0.960 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.620 4.808 -0.249 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.420 3.925 0.673 1.00 0.00 H new ATOM 18 N CYS A 2 -5.944 2.127 3.487 1.00 0.00 N ATOM 19 CA CYS A 2 -5.383 1.832 4.845 1.00 0.00 C ATOM 20 C CYS A 2 -4.966 0.380 5.005 1.00 0.00 C ATOM 21 O CYS A 2 -5.826 -0.478 5.077 1.00 0.00 O ATOM 22 CB CYS A 2 -6.438 2.171 5.873 1.00 0.00 C ATOM 23 SG CYS A 2 -6.880 3.924 5.959 1.00 0.00 S ATOM 0 H CYS A 2 -6.942 1.935 3.398 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.485 2.434 4.981 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.337 1.595 5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.085 1.851 6.854 1.00 0.00 H new ATOM 28 N CYS A 3 -3.666 0.180 5.062 1.00 0.00 N ATOM 29 CA CYS A 3 -3.049 -1.181 5.216 1.00 0.00 C ATOM 30 C CYS A 3 -3.982 -2.302 4.772 1.00 0.00 C ATOM 31 O CYS A 3 -4.279 -3.246 5.478 1.00 0.00 O ATOM 32 CB CYS A 3 -2.619 -1.365 6.695 1.00 0.00 C ATOM 33 SG CYS A 3 -1.021 -0.660 7.173 1.00 0.00 S ATOM 0 H CYS A 3 -2.983 0.935 5.006 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.179 -1.242 4.563 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.388 -0.925 7.330 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.598 -2.433 6.913 1.00 0.00 H new ATOM 38 N ASN A 4 -4.403 -2.100 3.554 1.00 0.00 N ATOM 39 CA ASN A 4 -5.327 -3.033 2.876 1.00 0.00 C ATOM 40 C ASN A 4 -4.664 -3.684 1.642 1.00 0.00 C ATOM 41 O ASN A 4 -4.356 -2.994 0.689 1.00 0.00 O ATOM 42 CB ASN A 4 -6.595 -2.272 2.451 1.00 0.00 C ATOM 43 CG ASN A 4 -6.358 -0.801 2.064 1.00 0.00 C ATOM 44 OD1 ASN A 4 -7.235 0.023 2.231 1.00 0.00 O ATOM 45 ND2 ASN A 4 -5.219 -0.419 1.554 1.00 0.00 N ATOM 0 H ASN A 4 -4.131 -1.297 2.987 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.588 -3.830 3.573 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -7.047 -2.789 1.604 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.316 -2.308 3.268 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.075 0.559 1.302 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.472 -1.098 1.407 1.00 0.00 H new ATOM 52 N PRO A 5 -4.463 -4.980 1.673 1.00 0.00 N ATOM 53 CA PRO A 5 -4.995 -5.911 2.708 1.00 0.00 C ATOM 54 C PRO A 5 -4.172 -5.892 4.009 1.00 0.00 C ATOM 55 O PRO A 5 -4.717 -6.146 5.066 1.00 0.00 O ATOM 56 CB PRO A 5 -4.989 -7.274 2.042 1.00 0.00 C ATOM 57 CG PRO A 5 -3.946 -7.195 0.909 1.00 0.00 C ATOM 58 CD PRO A 5 -3.657 -5.703 0.645 1.00 0.00 C ATOM 0 HA PRO A 5 -5.995 -5.619 3.030 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.729 -8.055 2.756 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.975 -7.519 1.647 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.032 -7.718 1.192 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.323 -7.678 0.007 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.595 -5.481 0.745 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.950 -5.414 -0.364 1.00 0.00 H new ATOM 66 N ALA A 6 -2.896 -5.593 3.904 1.00 0.00 N ATOM 67 CA ALA A 6 -2.029 -5.559 5.128 1.00 0.00 C ATOM 68 C ALA A 6 -0.764 -4.694 4.961 1.00 0.00 C ATOM 69 O ALA A 6 0.338 -5.150 5.199 1.00 0.00 O ATOM 70 CB ALA A 6 -1.645 -7.011 5.466 1.00 0.00 C ATOM 0 H ALA A 6 -2.420 -5.372 3.029 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.594 -5.095 5.936 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.013 -7.023 6.354 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.548 -7.591 5.656 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.102 -7.448 4.628 1.00 0.00 H new ATOM 76 N CYS A 7 -0.988 -3.467 4.556 1.00 0.00 N ATOM 77 CA CYS A 7 0.062 -2.429 4.321 1.00 0.00 C ATOM 78 C CYS A 7 0.878 -2.673 3.058 1.00 0.00 C ATOM 79 O CYS A 7 0.945 -1.794 2.222 1.00 0.00 O ATOM 80 CB CYS A 7 0.985 -2.371 5.554 1.00 0.00 C ATOM 81 SG CYS A 7 0.210 -2.266 7.190 1.00 0.00 S ATOM 0 H CYS A 7 -1.929 -3.123 4.366 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.443 -1.475 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.618 -3.258 5.540 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.642 -1.509 5.439 1.00 0.00 H new ATOM 86 N GLY A 8 1.457 -3.838 2.944 1.00 0.00 N ATOM 87 CA GLY A 8 2.288 -4.184 1.746 1.00 0.00 C ATOM 88 C GLY A 8 3.407 -3.151 1.620 1.00 0.00 C ATOM 89 O GLY A 8 4.456 -3.282 2.222 1.00 0.00 O ATOM 0 H GLY A 8 1.390 -4.580 3.641 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.706 -5.185 1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.673 -4.188 0.846 1.00 0.00 H new ATOM 93 N ARG A 9 3.122 -2.150 0.829 1.00 0.00 N ATOM 94 CA ARG A 9 4.088 -1.039 0.585 1.00 0.00 C ATOM 95 C ARG A 9 3.631 0.138 1.469 1.00 0.00 C ATOM 96 O ARG A 9 3.884 1.288 1.166 1.00 0.00 O ATOM 97 CB ARG A 9 4.033 -0.685 -0.916 1.00 0.00 C ATOM 98 CG ARG A 9 4.167 -1.969 -1.783 1.00 0.00 C ATOM 99 CD ARG A 9 5.516 -2.676 -1.528 1.00 0.00 C ATOM 100 NE ARG A 9 5.594 -3.885 -2.409 1.00 0.00 N ATOM 101 CZ ARG A 9 5.905 -3.799 -3.680 1.00 0.00 C ATOM 102 NH1 ARG A 9 6.159 -2.641 -4.230 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.950 -4.902 -4.374 1.00 0.00 N ATOM 0 H ARG A 9 2.238 -2.055 0.330 1.00 0.00 H new ATOM 0 HA ARG A 9 5.117 -1.300 0.833 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.093 -0.182 -1.143 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.835 0.012 -1.161 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.347 -2.651 -1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.083 -1.709 -2.838 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.344 -1.999 -1.739 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.600 -2.965 -0.480 1.00 0.00 H new ATOM 0 HE ARG A 9 5.399 -4.803 -2.008 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.117 -1.790 -3.669 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.400 -2.588 -5.220 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.747 -5.795 -3.926 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.189 -4.871 -5.365 1.00 0.00 H new ATOM 117 N HIS A 10 2.968 -0.218 2.548 1.00 0.00 N ATOM 118 CA HIS A 10 2.418 0.750 3.549 1.00 0.00 C ATOM 119 C HIS A 10 1.633 1.825 2.799 1.00 0.00 C ATOM 120 O HIS A 10 2.032 2.967 2.677 1.00 0.00 O ATOM 121 CB HIS A 10 3.597 1.351 4.348 1.00 0.00 C ATOM 122 CG HIS A 10 4.357 0.196 5.009 1.00 0.00 C ATOM 123 ND1 HIS A 10 3.988 -0.420 6.083 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.537 -0.430 4.644 1.00 0.00 C ATOM 125 CE1 HIS A 10 4.847 -1.345 6.372 1.00 0.00 C ATOM 126 NE2 HIS A 10 5.826 -1.387 5.503 1.00 0.00 N ATOM 0 H HIS A 10 2.779 -1.192 2.783 1.00 0.00 H new ATOM 0 HA HIS A 10 1.743 0.262 4.252 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.257 1.914 3.688 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.231 2.048 5.102 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.133 -0.172 3.781 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.766 -2.002 7.226 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.629 -2.016 5.493 1.00 0.00 H new ATOM 134 N TYR A 11 0.511 1.357 2.319 1.00 0.00 N ATOM 135 CA TYR A 11 -0.453 2.182 1.541 1.00 0.00 C ATOM 136 C TYR A 11 -0.774 3.524 2.230 1.00 0.00 C ATOM 137 O TYR A 11 -0.604 3.675 3.426 1.00 0.00 O ATOM 138 CB TYR A 11 -1.730 1.364 1.363 1.00 0.00 C ATOM 139 CG TYR A 11 -1.431 -0.077 0.902 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.710 -0.335 -0.249 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.890 -1.143 1.647 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.456 -1.633 -0.641 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.637 -2.440 1.256 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.918 -2.694 0.109 1.00 0.00 C ATOM 145 OH TYR A 11 -0.665 -3.993 -0.280 1.00 0.00 O ATOM 0 H TYR A 11 0.213 0.389 2.443 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.005 2.430 0.579 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.278 1.337 2.305 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.375 1.852 0.632 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.343 0.486 -0.846 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.455 -0.959 2.549 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.109 -1.820 -1.542 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.005 -3.262 1.852 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.611 -4.567 0.512 1.00 0.00 H new ATOM 155 N SER A 12 -1.239 4.453 1.437 1.00 0.00 N ATOM 156 CA SER A 12 -1.594 5.814 1.949 1.00 0.00 C ATOM 157 C SER A 12 -2.837 5.835 2.859 1.00 0.00 C ATOM 158 O SER A 12 -3.919 5.459 2.453 1.00 0.00 O ATOM 159 CB SER A 12 -1.810 6.733 0.729 1.00 0.00 C ATOM 160 OG SER A 12 -2.082 8.014 1.281 1.00 0.00 O ATOM 0 H SER A 12 -1.391 4.325 0.437 1.00 0.00 H new ATOM 0 HA SER A 12 -0.773 6.161 2.576 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.927 6.757 0.091 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.639 6.384 0.113 1.00 0.00 H new ATOM 0 HG SER A 12 -2.230 8.658 0.557 1.00 0.00 H new ATOM 166 N CYS A 13 -2.626 6.291 4.070 1.00 0.00 N ATOM 167 CA CYS A 13 -3.707 6.383 5.089 1.00 0.00 C ATOM 168 C CYS A 13 -3.235 7.221 6.283 1.00 0.00 C ATOM 169 O CYS A 13 -3.946 8.060 6.798 1.00 0.00 O ATOM 170 CB CYS A 13 -4.071 4.970 5.555 1.00 0.00 C ATOM 171 SG CYS A 13 -5.279 4.739 6.885 1.00 0.00 S ATOM 0 H CYS A 13 -1.716 6.613 4.400 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.582 6.864 4.651 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.439 4.426 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.147 4.484 5.868 1.00 0.00 H new HETATM 176 N NH2 A 14 -2.034 7.020 6.752 1.00 0.00 N TER 179 NH2 A 14