USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 99 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -47:sc= 0.402 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.74 F(o=-2.4!,f=-0.74) USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.0161 F(o=-0.64,f=-0.016) USER MOD Single : A 14 ASN : amide:sc= 1.4 K(o=1.4,f=-0.57) USER MOD Single : A 15 GLN :FLIP amide:sc= -4.32! C(o=-7.3!,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.005 0.617 -6.792 1.00 1.90 N ATOM 2 CA GLY A 1 -5.657 0.332 -5.490 1.00 0.87 C ATOM 3 C GLY A 1 -4.651 -0.075 -4.439 1.00 0.92 C ATOM 4 O GLY A 1 -3.783 -0.903 -4.702 1.00 1.82 O ATOM 0 H1 GLY A 1 -5.726 0.893 -7.488 1.00 1.90 H new ATOM 0 H2 GLY A 1 -4.322 1.392 -6.676 1.00 1.90 H new ATOM 0 H3 GLY A 1 -4.509 -0.234 -7.126 1.00 1.90 H new ATOM 0 HA2 GLY A 1 -6.198 1.216 -5.153 1.00 0.87 H new ATOM 0 HA3 GLY A 1 -6.392 -0.463 -5.617 1.00 0.87 H new ATOM 10 N CYS A 2 -4.748 0.510 -3.253 1.00 0.37 N ATOM 11 CA CYS A 2 -3.826 0.178 -2.179 1.00 0.27 C ATOM 12 C CYS A 2 -4.562 0.039 -0.853 1.00 0.33 C ATOM 13 O CYS A 2 -4.031 0.397 0.202 1.00 0.60 O ATOM 14 CB CYS A 2 -2.735 1.243 -2.046 1.00 0.39 C ATOM 15 SG CYS A 2 -1.959 1.756 -3.614 1.00 0.56 S ATOM 0 H CYS A 2 -5.449 1.210 -3.013 1.00 0.37 H new ATOM 0 HA CYS A 2 -3.363 -0.776 -2.430 1.00 0.27 H new ATOM 0 HB2 CYS A 2 -3.164 2.123 -1.566 1.00 0.39 H new ATOM 0 HB3 CYS A 2 -1.959 0.864 -1.381 1.00 0.39 H new ATOM 20 N CYS A 3 -5.779 -0.488 -0.903 1.00 0.36 N ATOM 21 CA CYS A 3 -6.594 -0.623 0.298 1.00 0.49 C ATOM 22 C CYS A 3 -6.896 -2.094 0.585 1.00 0.73 C ATOM 23 O CYS A 3 -7.651 -2.422 1.501 1.00 1.16 O ATOM 24 CB CYS A 3 -7.892 0.182 0.144 1.00 0.50 C ATOM 25 SG CYS A 3 -8.720 0.591 1.717 1.00 1.37 S ATOM 0 H CYS A 3 -6.222 -0.827 -1.757 1.00 0.36 H new ATOM 0 HA CYS A 3 -6.037 -0.226 1.146 1.00 0.49 H new ATOM 0 HB2 CYS A 3 -7.670 1.108 -0.386 1.00 0.50 H new ATOM 0 HB3 CYS A 3 -8.584 -0.384 -0.480 1.00 0.50 H new ATOM 30 N SER A 4 -6.290 -2.978 -0.201 1.00 0.65 N ATOM 31 CA SER A 4 -6.427 -4.413 0.005 1.00 0.94 C ATOM 32 C SER A 4 -5.042 -5.061 0.036 1.00 1.03 C ATOM 33 O SER A 4 -4.862 -6.216 -0.349 1.00 2.02 O ATOM 34 CB SER A 4 -7.293 -5.026 -1.101 1.00 1.14 C ATOM 35 OG SER A 4 -7.606 -6.382 -0.828 1.00 1.87 O ATOM 0 H SER A 4 -5.696 -2.722 -0.990 1.00 0.65 H new ATOM 0 HA SER A 4 -6.919 -4.596 0.960 1.00 0.94 H new ATOM 0 HB2 SER A 4 -8.214 -4.453 -1.202 1.00 1.14 H new ATOM 0 HB3 SER A 4 -6.769 -4.958 -2.054 1.00 1.14 H new ATOM 0 HG SER A 4 -6.793 -6.858 -0.559 1.00 1.87 H new ATOM 41 N ASN A 5 -4.075 -4.277 0.502 1.00 0.49 N ATOM 42 CA ASN A 5 -2.674 -4.689 0.608 1.00 0.41 C ATOM 43 C ASN A 5 -2.074 -5.149 -0.722 1.00 0.40 C ATOM 44 O ASN A 5 -2.100 -6.329 -1.067 1.00 0.56 O ATOM 45 CB ASN A 5 -2.471 -5.767 1.687 1.00 0.58 C ATOM 46 CG ASN A 5 -1.052 -6.332 1.679 1.00 0.68 C ATOM 47 OD1 ASN A 5 -0.137 -5.670 2.370 1.00 1.39 O flip ATOM 48 ND2 ASN A 5 -0.783 -7.363 1.065 1.00 0.84 N flip ATOM 0 H ASN A 5 -4.242 -3.323 0.822 1.00 0.49 H new ATOM 0 HA ASN A 5 -2.134 -3.791 0.908 1.00 0.41 H new ATOM 0 HB2 ASN A 5 -2.685 -5.342 2.668 1.00 0.58 H new ATOM 0 HB3 ASN A 5 -3.183 -6.577 1.528 1.00 0.58 H new ATOM 0 HD21 ASN A 5 -1.511 -7.850 0.542 1.00 0.84 H new ATOM 0 HD22 ASN A 5 0.168 -7.731 1.079 1.00 0.84 H new ATOM 55 N PRO A 6 -1.576 -4.196 -1.516 1.00 0.34 N ATOM 56 CA PRO A 6 -0.588 -4.454 -2.537 1.00 0.50 C ATOM 57 C PRO A 6 0.793 -4.110 -1.980 1.00 0.68 C ATOM 58 O PRO A 6 0.994 -4.166 -0.765 1.00 1.34 O ATOM 59 CB PRO A 6 -1.005 -3.494 -3.652 1.00 0.47 C ATOM 60 CG PRO A 6 -1.712 -2.368 -2.964 1.00 0.41 C ATOM 61 CD PRO A 6 -1.977 -2.791 -1.534 1.00 0.31 C ATOM 0 HA PRO A 6 -0.535 -5.487 -2.880 1.00 0.50 H new ATOM 0 HB2 PRO A 6 -0.138 -3.134 -4.205 1.00 0.47 H new ATOM 0 HB3 PRO A 6 -1.659 -3.987 -4.371 1.00 0.47 H new ATOM 0 HG2 PRO A 6 -1.104 -1.464 -2.988 1.00 0.41 H new ATOM 0 HG3 PRO A 6 -2.648 -2.137 -3.473 1.00 0.41 H new ATOM 0 HD2 PRO A 6 -1.397 -2.199 -0.826 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -3.027 -2.669 -1.267 1.00 0.31 H new ATOM 69 N ALA A 7 1.734 -3.722 -2.820 1.00 0.42 N ATOM 70 CA ALA A 7 3.033 -3.296 -2.320 1.00 0.49 C ATOM 71 C ALA A 7 2.990 -1.843 -1.844 1.00 0.45 C ATOM 72 O ALA A 7 3.973 -1.318 -1.317 1.00 0.64 O ATOM 73 CB ALA A 7 4.100 -3.496 -3.373 1.00 0.68 C ATOM 0 H ALA A 7 1.630 -3.692 -3.834 1.00 0.42 H new ATOM 0 HA ALA A 7 3.287 -3.916 -1.460 1.00 0.49 H new ATOM 0 HB1 ALA A 7 5.064 -3.172 -2.981 1.00 0.68 H new ATOM 0 HB2 ALA A 7 4.154 -4.551 -3.641 1.00 0.68 H new ATOM 0 HB3 ALA A 7 3.853 -2.909 -4.258 1.00 0.68 H new ATOM 79 N CYS A 8 1.832 -1.205 -2.005 1.00 0.36 N ATOM 80 CA CYS A 8 1.625 0.160 -1.548 1.00 0.43 C ATOM 81 C CYS A 8 1.851 0.287 -0.050 1.00 0.47 C ATOM 82 O CYS A 8 2.258 1.325 0.447 1.00 0.76 O ATOM 83 CB CYS A 8 0.204 0.578 -1.853 1.00 0.41 C ATOM 84 SG CYS A 8 -0.174 0.791 -3.621 1.00 0.55 S ATOM 0 H CYS A 8 1.016 -1.621 -2.455 1.00 0.36 H new ATOM 0 HA CYS A 8 2.341 0.798 -2.066 1.00 0.43 H new ATOM 0 HB2 CYS A 8 -0.475 -0.168 -1.439 1.00 0.41 H new ATOM 0 HB3 CYS A 8 -0.001 1.516 -1.338 1.00 0.41 H new ATOM 89 N ILE A 9 1.539 -0.766 0.661 1.00 0.29 N ATOM 90 CA ILE A 9 1.685 -0.784 2.113 1.00 0.32 C ATOM 91 C ILE A 9 3.156 -0.863 2.507 1.00 0.30 C ATOM 92 O ILE A 9 3.551 -0.401 3.574 1.00 0.40 O ATOM 93 CB ILE A 9 0.953 -1.986 2.745 1.00 0.35 C ATOM 94 CG1 ILE A 9 -0.216 -2.437 1.866 1.00 0.39 C ATOM 95 CG2 ILE A 9 0.465 -1.628 4.139 1.00 0.42 C ATOM 96 CD1 ILE A 9 -1.282 -1.384 1.663 1.00 0.46 C ATOM 0 H ILE A 9 1.179 -1.634 0.264 1.00 0.29 H new ATOM 0 HA ILE A 9 1.244 0.142 2.483 1.00 0.32 H new ATOM 0 HB ILE A 9 1.656 -2.815 2.822 1.00 0.35 H new ATOM 0 HG12 ILE A 9 0.171 -2.738 0.893 1.00 0.39 H new ATOM 0 HG13 ILE A 9 -0.673 -3.319 2.314 1.00 0.39 H new ATOM 0 HG21 ILE A 9 -0.050 -2.484 4.575 1.00 0.42 H new ATOM 0 HG22 ILE A 9 1.316 -1.359 4.765 1.00 0.42 H new ATOM 0 HG23 ILE A 9 -0.222 -0.784 4.078 1.00 0.42 H new ATOM 0 HD11 ILE A 9 -2.073 -1.785 1.029 1.00 0.46 H new ATOM 0 HD12 ILE A 9 -1.700 -1.099 2.628 1.00 0.46 H new ATOM 0 HD13 ILE A 9 -0.842 -0.509 1.185 1.00 0.46 H new ATOM 108 N LEU A 10 3.958 -1.456 1.637 1.00 0.28 N ATOM 109 CA LEU A 10 5.378 -1.641 1.908 1.00 0.31 C ATOM 110 C LEU A 10 6.127 -0.312 1.774 1.00 0.30 C ATOM 111 O LEU A 10 6.854 0.097 2.680 1.00 0.67 O ATOM 112 CB LEU A 10 5.956 -2.698 0.951 1.00 0.46 C ATOM 113 CG LEU A 10 7.239 -3.410 1.409 1.00 1.00 C ATOM 114 CD1 LEU A 10 8.439 -2.479 1.364 1.00 1.80 C ATOM 115 CD2 LEU A 10 7.060 -3.981 2.808 1.00 1.61 C ATOM 0 H LEU A 10 3.651 -1.819 0.735 1.00 0.28 H new ATOM 0 HA LEU A 10 5.503 -1.993 2.932 1.00 0.31 H new ATOM 0 HB2 LEU A 10 5.191 -3.454 0.775 1.00 0.46 H new ATOM 0 HB3 LEU A 10 6.156 -2.218 -0.007 1.00 0.46 H new ATOM 0 HG LEU A 10 7.429 -4.230 0.716 1.00 1.00 H new ATOM 0 HD11 LEU A 10 9.328 -3.016 1.694 1.00 1.80 H new ATOM 0 HD12 LEU A 10 8.587 -2.125 0.344 1.00 1.80 H new ATOM 0 HD13 LEU A 10 8.264 -1.628 2.022 1.00 1.80 H new ATOM 0 HD21 LEU A 10 7.978 -4.482 3.117 1.00 1.61 H new ATOM 0 HD22 LEU A 10 6.835 -3.173 3.505 1.00 1.61 H new ATOM 0 HD23 LEU A 10 6.239 -4.698 2.806 1.00 1.61 H new ATOM 127 N ASN A 11 5.940 0.364 0.647 1.00 0.29 N ATOM 128 CA ASN A 11 6.621 1.638 0.409 1.00 0.29 C ATOM 129 C ASN A 11 5.862 2.791 1.056 1.00 0.26 C ATOM 130 O ASN A 11 6.422 3.849 1.340 1.00 0.35 O ATOM 131 CB ASN A 11 6.782 1.904 -1.093 1.00 0.42 C ATOM 132 CG ASN A 11 7.641 0.870 -1.792 1.00 1.05 C ATOM 133 OD1 ASN A 11 8.532 0.269 -1.191 1.00 1.45 O ATOM 134 ND2 ASN A 11 7.386 0.658 -3.072 1.00 1.53 N ATOM 0 H ASN A 11 5.330 0.059 -0.111 1.00 0.29 H new ATOM 0 HA ASN A 11 7.610 1.569 0.861 1.00 0.29 H new ATOM 0 HB2 ASN A 11 5.797 1.925 -1.560 1.00 0.42 H new ATOM 0 HB3 ASN A 11 7.223 2.890 -1.236 1.00 0.42 H new ATOM 0 HD21 ASN A 11 7.936 -0.023 -3.596 1.00 1.53 H new ATOM 0 HD22 ASN A 11 6.639 1.175 -3.536 1.00 1.53 H new ATOM 141 N ASN A 12 4.572 2.554 1.282 1.00 0.21 N ATOM 142 CA ASN A 12 3.650 3.537 1.866 1.00 0.27 C ATOM 143 C ASN A 12 3.531 4.827 1.038 1.00 0.28 C ATOM 144 O ASN A 12 3.575 5.918 1.601 1.00 0.37 O ATOM 145 CB ASN A 12 4.059 3.883 3.306 1.00 0.40 C ATOM 146 CG ASN A 12 3.743 2.789 4.317 1.00 0.79 C ATOM 147 OD1 ASN A 12 2.563 2.184 4.226 1.00 1.78 O flip ATOM 148 ND2 ASN A 12 4.541 2.519 5.212 1.00 0.64 N flip ATOM 0 H ASN A 12 4.127 1.663 1.063 1.00 0.21 H new ATOM 0 HA ASN A 12 2.669 3.062 1.865 1.00 0.27 H new ATOM 0 HB2 ASN A 12 5.129 4.088 3.330 1.00 0.40 H new ATOM 0 HB3 ASN A 12 3.552 4.800 3.607 1.00 0.40 H new ATOM 0 HD21 ASN A 12 5.439 3.000 5.256 1.00 0.64 H new ATOM 0 HD22 ASN A 12 4.305 1.814 5.910 1.00 0.64 H new ATOM 155 N PRO A 13 3.345 4.741 -0.301 1.00 0.27 N ATOM 156 CA PRO A 13 3.162 5.930 -1.135 1.00 0.34 C ATOM 157 C PRO A 13 1.712 6.401 -1.142 1.00 0.41 C ATOM 158 O PRO A 13 1.410 7.547 -1.475 1.00 0.82 O ATOM 159 CB PRO A 13 3.555 5.427 -2.518 1.00 0.44 C ATOM 160 CG PRO A 13 3.127 4.003 -2.527 1.00 0.47 C ATOM 161 CD PRO A 13 3.306 3.507 -1.117 1.00 0.33 C ATOM 0 HA PRO A 13 3.743 6.783 -0.784 1.00 0.34 H new ATOM 0 HB2 PRO A 13 3.059 5.996 -3.304 1.00 0.44 H new ATOM 0 HB3 PRO A 13 4.628 5.521 -2.685 1.00 0.44 H new ATOM 0 HG2 PRO A 13 2.088 3.910 -2.845 1.00 0.47 H new ATOM 0 HG3 PRO A 13 3.727 3.420 -3.225 1.00 0.47 H new ATOM 0 HD2 PRO A 13 2.485 2.856 -0.816 1.00 0.33 H new ATOM 0 HD3 PRO A 13 4.225 2.930 -1.011 1.00 0.33 H new ATOM 169 N ASN A 14 0.825 5.498 -0.759 1.00 0.38 N ATOM 170 CA ASN A 14 -0.603 5.749 -0.817 1.00 0.49 C ATOM 171 C ASN A 14 -1.288 5.134 0.392 1.00 0.60 C ATOM 172 O ASN A 14 -1.822 5.849 1.239 1.00 1.30 O ATOM 173 CB ASN A 14 -1.182 5.164 -2.105 1.00 0.62 C ATOM 174 CG ASN A 14 -2.665 5.440 -2.260 1.00 0.65 C ATOM 175 OD1 ASN A 14 -3.175 6.455 -1.788 1.00 1.57 O ATOM 176 ND2 ASN A 14 -3.363 4.533 -2.923 1.00 0.52 N ATOM 0 H ASN A 14 1.074 4.576 -0.401 1.00 0.38 H new ATOM 0 HA ASN A 14 -0.776 6.825 -0.809 1.00 0.49 H new ATOM 0 HB2 ASN A 14 -0.648 5.580 -2.960 1.00 0.62 H new ATOM 0 HB3 ASN A 14 -1.014 4.087 -2.117 1.00 0.62 H new ATOM 0 HD21 ASN A 14 -4.366 4.661 -3.060 1.00 0.52 H new ATOM 0 HD22 ASN A 14 -2.899 3.706 -3.298 1.00 0.52 H new ATOM 183 N GLN A 15 -1.242 3.803 0.480 1.00 0.48 N ATOM 184 CA GLN A 15 -1.901 3.071 1.558 1.00 0.50 C ATOM 185 C GLN A 15 -3.400 3.426 1.612 1.00 0.69 C ATOM 186 O GLN A 15 -3.963 3.909 0.628 1.00 1.45 O ATOM 187 CB GLN A 15 -1.191 3.354 2.892 1.00 0.45 C ATOM 188 CG GLN A 15 -0.922 2.108 3.726 1.00 0.46 C ATOM 189 CD GLN A 15 -2.186 1.450 4.227 1.00 0.53 C ATOM 190 OE1 GLN A 15 -2.789 0.629 3.386 1.00 0.69 O flip ATOM 191 NE2 GLN A 15 -2.643 1.719 5.332 1.00 0.53 N flip ATOM 0 H GLN A 15 -0.751 3.209 -0.188 1.00 0.48 H new ATOM 0 HA GLN A 15 -1.832 2.000 1.366 1.00 0.50 H new ATOM 0 HB2 GLN A 15 -0.244 3.855 2.689 1.00 0.45 H new ATOM 0 HB3 GLN A 15 -1.798 4.046 3.476 1.00 0.45 H new ATOM 0 HG2 GLN A 15 -0.358 1.392 3.128 1.00 0.46 H new ATOM 0 HG3 GLN A 15 -0.296 2.375 4.577 1.00 0.46 H new ATOM 0 HE21 GLN A 15 -2.143 2.359 5.949 1.00 0.53 H new ATOM 0 HE22 GLN A 15 -3.524 1.303 5.635 1.00 0.53 H new ATOM 200 N CYS A 16 -4.041 3.167 2.740 1.00 0.77 N ATOM 201 CA CYS A 16 -5.473 3.372 2.883 1.00 0.88 C ATOM 202 C CYS A 16 -5.852 3.317 4.356 1.00 1.56 C ATOM 203 O CYS A 16 -6.110 4.384 4.949 1.00 2.01 O ATOM 204 CB CYS A 16 -6.238 2.302 2.096 1.00 0.87 C ATOM 205 SG CYS A 16 -8.053 2.462 2.149 1.00 1.67 S ATOM 0 H CYS A 16 -3.585 2.810 3.580 1.00 0.77 H new ATOM 0 HA CYS A 16 -5.738 4.351 2.485 1.00 0.88 H new ATOM 0 HB2 CYS A 16 -5.915 2.336 1.056 1.00 0.87 H new ATOM 0 HB3 CYS A 16 -5.963 1.321 2.483 1.00 0.87 H new HETATM 210 N NH2 A 17 -5.846 2.210 4.931 1.00 2.29 N TER 211 NH2 A 17