USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 9 GLN : amide:sc= -1.36 K(o=-1.4,f=-0.11) USER MOD Single : A 11 SER OG : rot 180:sc= 0.594 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0281 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 20 ASN : amide:sc= 0.387 K(o=0.39,f=-0.15) USER MOD Single : A 21 THR OG1 : rot -36:sc= 0.815 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 70:sc= 0.939 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -6.980 -7.158 -1.443 1.00 0.00 N ATOM 16 CA ILE A 2 -6.573 -6.331 -0.307 1.00 0.00 C ATOM 17 C ILE A 2 -5.279 -5.560 -0.560 1.00 0.00 C ATOM 18 O ILE A 2 -5.077 -4.482 -0.016 1.00 0.00 O ATOM 19 CB ILE A 2 -6.476 -7.210 0.949 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.285 -6.448 2.268 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.326 -8.226 0.855 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.416 -5.488 2.621 1.00 0.00 C ATOM 0 HA ILE A 2 -7.336 -5.567 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.449 -7.700 0.973 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.175 -7.171 3.076 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.353 -5.885 2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.295 -8.826 1.765 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.486 -8.878 -0.004 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.381 -7.696 0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.193 -4.996 3.568 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.515 -4.738 1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.350 -6.043 2.712 1.00 0.00 H new ATOM 34 N CYS A 3 -4.396 -6.092 -1.396 1.00 0.00 N ATOM 35 CA CYS A 3 -3.200 -5.373 -1.811 1.00 0.00 C ATOM 36 C CYS A 3 -3.587 -4.062 -2.488 1.00 0.00 C ATOM 37 O CYS A 3 -3.126 -2.984 -2.117 1.00 0.00 O ATOM 38 CB CYS A 3 -2.426 -6.257 -2.799 1.00 0.00 C ATOM 39 SG CYS A 3 -0.634 -6.182 -2.709 1.00 0.00 S ATOM 0 H CYS A 3 -4.487 -7.024 -1.801 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.582 -5.145 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.732 -7.291 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.728 -5.984 -3.810 1.00 0.00 H new ATOM 44 N ASP A 4 -4.482 -4.164 -3.471 1.00 0.00 N ATOM 45 CA ASP A 4 -4.965 -3.029 -4.241 1.00 0.00 C ATOM 46 C ASP A 4 -5.732 -2.092 -3.312 1.00 0.00 C ATOM 47 O ASP A 4 -5.601 -0.876 -3.397 1.00 0.00 O ATOM 48 CB ASP A 4 -5.832 -3.531 -5.401 1.00 0.00 C ATOM 49 CG ASP A 4 -6.307 -2.424 -6.314 1.00 0.00 C ATOM 50 OD1 ASP A 4 -5.830 -1.278 -6.216 1.00 0.00 O ATOM 51 OD2 ASP A 4 -7.197 -2.723 -7.139 1.00 0.00 O ATOM 0 H ASP A 4 -4.895 -5.053 -3.755 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.134 -2.471 -4.672 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.263 -4.255 -5.984 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.698 -4.057 -4.998 1.00 0.00 H new ATOM 56 N ILE A 5 -6.505 -2.657 -2.382 1.00 0.00 N ATOM 57 CA ILE A 5 -7.158 -1.872 -1.340 1.00 0.00 C ATOM 58 C ILE A 5 -6.123 -1.032 -0.596 1.00 0.00 C ATOM 59 O ILE A 5 -6.250 0.181 -0.509 1.00 0.00 O ATOM 60 CB ILE A 5 -7.926 -2.757 -0.348 1.00 0.00 C ATOM 61 CG1 ILE A 5 -8.979 -3.586 -1.080 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.566 -1.924 0.765 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.837 -4.420 -0.134 1.00 0.00 C ATOM 0 H ILE A 5 -6.692 -3.658 -2.332 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.882 -1.218 -1.826 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.213 -3.436 0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.623 -2.921 -1.656 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.484 -4.246 -1.792 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.102 -2.582 1.450 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.790 -1.388 1.310 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.263 -1.209 0.329 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.567 -4.988 -0.710 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.201 -5.107 0.424 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.357 -3.761 0.562 1.00 0.00 H new ATOM 75 N ALA A 6 -5.115 -1.676 -0.017 1.00 0.00 N ATOM 76 CA ALA A 6 -4.108 -1.039 0.815 1.00 0.00 C ATOM 77 C ALA A 6 -3.378 0.049 0.043 1.00 0.00 C ATOM 78 O ALA A 6 -3.039 1.084 0.610 1.00 0.00 O ATOM 79 CB ALA A 6 -3.123 -2.113 1.286 1.00 0.00 C ATOM 0 H ALA A 6 -4.975 -2.681 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.586 -0.568 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.358 -1.655 1.913 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.657 -2.870 1.860 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.652 -2.579 0.421 1.00 0.00 H new ATOM 85 N ILE A 7 -3.148 -0.169 -1.248 1.00 0.00 N ATOM 86 CA ILE A 7 -2.567 0.837 -2.118 1.00 0.00 C ATOM 87 C ILE A 7 -3.557 1.988 -2.322 1.00 0.00 C ATOM 88 O ILE A 7 -3.181 3.150 -2.193 1.00 0.00 O ATOM 89 CB ILE A 7 -2.107 0.173 -3.419 1.00 0.00 C ATOM 90 CG1 ILE A 7 -0.944 -0.777 -3.089 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.642 1.222 -4.432 1.00 0.00 C ATOM 92 CD1 ILE A 7 -0.754 -1.814 -4.188 1.00 0.00 C ATOM 0 H ILE A 7 -3.361 -1.050 -1.717 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.682 1.282 -1.663 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.939 -0.376 -3.860 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.026 -0.203 -2.964 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.138 -1.279 -2.141 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.320 0.726 -5.348 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.465 1.901 -4.657 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.809 1.788 -4.014 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.075 -2.472 -3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.665 -2.403 -4.294 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.536 -1.310 -5.130 1.00 0.00 H new ATOM 104 N ALA A 8 -4.829 1.696 -2.592 1.00 0.00 N ATOM 105 CA ALA A 8 -5.858 2.716 -2.748 1.00 0.00 C ATOM 106 C ALA A 8 -6.042 3.516 -1.455 1.00 0.00 C ATOM 107 O ALA A 8 -6.397 4.693 -1.481 1.00 0.00 O ATOM 108 CB ALA A 8 -7.174 2.056 -3.165 1.00 0.00 C ATOM 0 H ALA A 8 -5.173 0.743 -2.708 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.544 3.413 -3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.943 2.820 -3.281 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.035 1.534 -4.111 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.483 1.344 -2.399 1.00 0.00 H new ATOM 114 N GLN A 9 -5.827 2.865 -0.318 1.00 0.00 N ATOM 115 CA GLN A 9 -5.842 3.427 1.024 1.00 0.00 C ATOM 116 C GLN A 9 -4.442 3.885 1.451 1.00 0.00 C ATOM 117 O GLN A 9 -4.250 4.305 2.588 1.00 0.00 O ATOM 118 CB GLN A 9 -6.425 2.347 1.944 1.00 0.00 C ATOM 119 CG GLN A 9 -7.922 2.207 1.617 1.00 0.00 C ATOM 120 CD GLN A 9 -8.716 1.557 2.734 1.00 0.00 C ATOM 121 OE1 GLN A 9 -9.715 2.102 3.195 1.00 0.00 O ATOM 122 NE2 GLN A 9 -8.275 0.395 3.181 1.00 0.00 N ATOM 0 H GLN A 9 -5.624 1.865 -0.310 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.458 4.325 1.074 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.911 1.398 1.792 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.287 2.621 2.990 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.337 3.194 1.411 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.036 1.617 0.707 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.441 -0.026 2.772 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.769 -0.082 3.936 1.00 0.00 H new ATOM 131 N CYS A 10 -3.485 3.811 0.526 1.00 0.00 N ATOM 132 CA CYS A 10 -2.054 4.040 0.619 1.00 0.00 C ATOM 133 C CYS A 10 -1.586 3.883 2.061 1.00 0.00 C ATOM 134 O CYS A 10 -1.220 4.859 2.713 1.00 0.00 O ATOM 135 CB CYS A 10 -1.639 5.415 0.109 1.00 0.00 C ATOM 136 SG CYS A 10 -2.673 6.862 0.404 1.00 0.00 S ATOM 0 H CYS A 10 -3.736 3.555 -0.429 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.581 3.293 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.658 5.631 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.508 5.330 -0.970 1.00 0.00 H new ATOM 141 N SER A 11 -1.602 2.649 2.555 1.00 0.00 N ATOM 142 CA SER A 11 -1.260 2.295 3.925 1.00 0.00 C ATOM 143 C SER A 11 -0.235 1.165 3.893 1.00 0.00 C ATOM 144 O SER A 11 -0.547 0.065 3.438 1.00 0.00 O ATOM 145 CB SER A 11 -2.538 1.874 4.659 1.00 0.00 C ATOM 146 OG SER A 11 -2.239 1.304 5.922 1.00 0.00 O ATOM 0 H SER A 11 -1.863 1.840 1.991 1.00 0.00 H new ATOM 0 HA SER A 11 -0.824 3.142 4.455 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.186 2.740 4.792 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.088 1.154 4.053 1.00 0.00 H new ATOM 0 HG SER A 11 -3.072 1.046 6.370 1.00 0.00 H new ATOM 152 N LEU A 12 0.979 1.411 4.393 1.00 0.00 N ATOM 153 CA LEU A 12 1.981 0.358 4.505 1.00 0.00 C ATOM 154 C LEU A 12 1.475 -0.696 5.482 1.00 0.00 C ATOM 155 O LEU A 12 1.599 -1.893 5.246 1.00 0.00 O ATOM 156 CB LEU A 12 3.329 0.892 5.001 1.00 0.00 C ATOM 157 CG LEU A 12 4.081 1.716 3.946 1.00 0.00 C ATOM 158 CD1 LEU A 12 3.854 3.207 4.138 1.00 0.00 C ATOM 159 CD2 LEU A 12 5.579 1.411 4.009 1.00 0.00 C ATOM 0 H LEU A 12 1.287 2.326 4.724 1.00 0.00 H new ATOM 0 HA LEU A 12 2.137 -0.065 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.165 1.509 5.884 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.953 0.053 5.309 1.00 0.00 H new ATOM 0 HG LEU A 12 3.692 1.436 2.967 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.401 3.760 3.374 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.790 3.427 4.053 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.208 3.505 5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.102 2.001 3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.961 1.664 4.998 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.743 0.351 3.817 1.00 0.00 H new ATOM 171 N THR A 13 0.886 -0.257 6.584 1.00 0.00 N ATOM 172 CA THR A 13 0.445 -1.176 7.605 1.00 0.00 C ATOM 173 C THR A 13 -0.644 -2.099 7.064 1.00 0.00 C ATOM 174 O THR A 13 -0.547 -3.316 7.219 1.00 0.00 O ATOM 175 CB THR A 13 0.048 -0.384 8.855 1.00 0.00 C ATOM 176 OG1 THR A 13 0.944 0.711 8.977 1.00 0.00 O ATOM 177 CG2 THR A 13 0.160 -1.271 10.098 1.00 0.00 C ATOM 0 H THR A 13 0.706 0.726 6.787 1.00 0.00 H new ATOM 0 HA THR A 13 1.254 -1.843 7.904 1.00 0.00 H new ATOM 0 HB THR A 13 -0.981 -0.036 8.768 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.711 1.237 9.770 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.124 -0.698 10.981 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.503 -2.130 9.993 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.188 -1.618 10.206 1.00 0.00 H new ATOM 185 N LEU A 14 -1.657 -1.571 6.374 1.00 0.00 N ATOM 186 CA LEU A 14 -2.677 -2.407 5.796 1.00 0.00 C ATOM 187 C LEU A 14 -2.070 -3.262 4.681 1.00 0.00 C ATOM 188 O LEU A 14 -2.536 -4.367 4.417 1.00 0.00 O ATOM 189 CB LEU A 14 -3.795 -1.494 5.316 1.00 0.00 C ATOM 190 CG LEU A 14 -4.926 -2.246 4.660 1.00 0.00 C ATOM 191 CD1 LEU A 14 -5.518 -3.275 5.601 1.00 0.00 C ATOM 192 CD2 LEU A 14 -6.014 -1.273 4.240 1.00 0.00 C ATOM 0 H LEU A 14 -1.781 -0.572 6.210 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.094 -3.108 6.520 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.184 -0.929 6.163 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.388 -0.771 4.609 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.526 -2.761 3.787 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.331 -3.801 5.100 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.747 -3.989 5.890 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.902 -2.776 6.491 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.829 -1.821 3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.391 -0.748 5.118 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.604 -0.551 3.534 1.00 0.00 H new ATOM 204 N CYS A 15 -0.992 -2.797 4.042 1.00 0.00 N ATOM 205 CA CYS A 15 -0.323 -3.592 3.015 1.00 0.00 C ATOM 206 C CYS A 15 0.199 -4.903 3.591 1.00 0.00 C ATOM 207 O CYS A 15 0.455 -5.831 2.835 1.00 0.00 O ATOM 208 CB CYS A 15 0.810 -2.828 2.320 1.00 0.00 C ATOM 209 SG CYS A 15 0.390 -2.054 0.751 1.00 0.00 S ATOM 0 H CYS A 15 -0.570 -1.885 4.217 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.075 -3.812 2.258 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.171 -2.055 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.638 -3.517 2.153 1.00 0.00 H new ATOM 214 N GLN A 16 0.342 -5.025 4.911 1.00 0.00 N ATOM 215 CA GLN A 16 0.745 -6.275 5.536 1.00 0.00 C ATOM 216 C GLN A 16 -0.359 -7.338 5.513 1.00 0.00 C ATOM 217 O GLN A 16 -0.099 -8.486 5.875 1.00 0.00 O ATOM 218 CB GLN A 16 1.305 -6.004 6.933 1.00 0.00 C ATOM 219 CG GLN A 16 2.397 -4.925 6.840 1.00 0.00 C ATOM 220 CD GLN A 16 3.328 -4.887 8.041 1.00 0.00 C ATOM 221 OE1 GLN A 16 3.157 -5.622 9.013 1.00 0.00 O ATOM 222 NE2 GLN A 16 4.349 -4.038 7.983 1.00 0.00 N ATOM 0 H GLN A 16 0.182 -4.263 5.569 1.00 0.00 H new ATOM 0 HA GLN A 16 1.547 -6.711 4.940 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.508 -5.675 7.600 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.717 -6.920 7.357 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.988 -5.096 5.940 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.922 -3.950 6.729 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.469 -3.439 7.166 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.013 -3.985 8.756 1.00 0.00 H new ATOM 231 N ASP A 17 -1.569 -7.018 5.045 1.00 0.00 N ATOM 232 CA ASP A 17 -2.521 -8.047 4.632 1.00 0.00 C ATOM 233 C ASP A 17 -2.080 -8.643 3.300 1.00 0.00 C ATOM 234 O ASP A 17 -2.396 -9.794 3.002 1.00 0.00 O ATOM 235 CB ASP A 17 -3.945 -7.494 4.479 1.00 0.00 C ATOM 236 CG ASP A 17 -4.770 -7.617 5.737 1.00 0.00 C ATOM 237 OD1 ASP A 17 -5.259 -8.734 6.001 1.00 0.00 O ATOM 238 OD2 ASP A 17 -4.942 -6.615 6.462 1.00 0.00 O ATOM 0 H ASP A 17 -1.908 -6.061 4.944 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.536 -8.808 5.412 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.891 -6.445 4.189 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.448 -8.023 3.669 1.00 0.00 H new ATOM 243 N CYS A 18 -1.381 -7.877 2.465 1.00 0.00 N ATOM 244 CA CYS A 18 -1.049 -8.333 1.130 1.00 0.00 C ATOM 245 C CYS A 18 0.049 -9.384 1.177 1.00 0.00 C ATOM 246 O CYS A 18 1.061 -9.224 1.865 1.00 0.00 O ATOM 247 CB CYS A 18 -0.615 -7.193 0.215 1.00 0.00 C ATOM 248 SG CYS A 18 -0.227 -7.799 -1.440 1.00 0.00 S ATOM 0 H CYS A 18 -1.038 -6.944 2.693 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.960 -8.768 0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.408 -6.448 0.156 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.258 -6.696 0.637 1.00 0.00 H new ATOM 253 N GLU A 19 -0.156 -10.453 0.410 1.00 0.00 N ATOM 254 CA GLU A 19 0.829 -11.483 0.152 1.00 0.00 C ATOM 255 C GLU A 19 2.186 -10.836 -0.137 1.00 0.00 C ATOM 256 O GLU A 19 3.113 -10.930 0.669 1.00 0.00 O ATOM 257 CB GLU A 19 0.298 -12.379 -0.969 1.00 0.00 C ATOM 258 CG GLU A 19 1.329 -13.304 -1.619 1.00 0.00 C ATOM 259 CD GLU A 19 2.185 -14.024 -0.606 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.676 -14.419 0.461 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.392 -14.173 -0.861 1.00 0.00 O ATOM 0 H GLU A 19 -1.044 -10.625 -0.061 1.00 0.00 H new ATOM 0 HA GLU A 19 0.993 -12.123 1.019 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.511 -12.990 -0.569 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.134 -11.745 -1.743 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.813 -14.037 -2.240 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.969 -12.720 -2.280 1.00 0.00 H new ATOM 268 N ASN A 20 2.295 -10.132 -1.261 1.00 0.00 N ATOM 269 CA ASN A 20 3.540 -9.526 -1.686 1.00 0.00 C ATOM 270 C ASN A 20 3.750 -8.170 -1.016 1.00 0.00 C ATOM 271 O ASN A 20 3.796 -7.124 -1.662 1.00 0.00 O ATOM 272 CB ASN A 20 3.629 -9.522 -3.215 1.00 0.00 C ATOM 273 CG ASN A 20 2.489 -8.867 -3.994 1.00 0.00 C ATOM 274 OD1 ASN A 20 1.784 -9.551 -4.731 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.307 -7.561 -3.902 1.00 0.00 N ATOM 0 H ASN A 20 1.517 -9.969 -1.900 1.00 0.00 H new ATOM 0 HA ASN A 20 4.384 -10.127 -1.348 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.556 -9.022 -3.495 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.711 -10.557 -3.548 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.573 -7.109 -4.447 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.900 -7.006 -3.286 1.00 0.00 H new ATOM 282 N THR A 21 3.902 -8.200 0.306 1.00 0.00 N ATOM 283 CA THR A 21 4.021 -7.022 1.145 1.00 0.00 C ATOM 284 C THR A 21 4.935 -5.920 0.580 1.00 0.00 C ATOM 285 O THR A 21 4.420 -4.851 0.288 1.00 0.00 O ATOM 286 CB THR A 21 4.339 -7.417 2.587 1.00 0.00 C ATOM 287 OG1 THR A 21 3.662 -8.623 2.927 1.00 0.00 O ATOM 288 CG2 THR A 21 3.949 -6.281 3.534 1.00 0.00 C ATOM 0 H THR A 21 3.946 -9.072 0.833 1.00 0.00 H new ATOM 0 HA THR A 21 3.043 -6.541 1.148 1.00 0.00 H new ATOM 0 HB THR A 21 5.410 -7.593 2.685 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.781 -8.636 2.498 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.178 -6.568 4.560 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.509 -5.383 3.275 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.881 -6.081 3.443 1.00 0.00 H new ATOM 296 N PRO A 22 6.241 -6.113 0.353 1.00 0.00 N ATOM 297 CA PRO A 22 7.096 -5.013 -0.079 1.00 0.00 C ATOM 298 C PRO A 22 6.694 -4.436 -1.440 1.00 0.00 C ATOM 299 O PRO A 22 6.897 -3.251 -1.700 1.00 0.00 O ATOM 300 CB PRO A 22 8.506 -5.605 -0.131 1.00 0.00 C ATOM 301 CG PRO A 22 8.281 -7.106 -0.316 1.00 0.00 C ATOM 302 CD PRO A 22 7.007 -7.339 0.493 1.00 0.00 C ATOM 0 HA PRO A 22 7.016 -4.172 0.610 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.083 -5.185 -0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.059 -5.396 0.785 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.153 -7.373 -1.365 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.118 -7.694 0.062 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.451 -8.197 0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.236 -7.544 1.539 1.00 0.00 H new ATOM 310 N ILE A 23 6.153 -5.252 -2.342 1.00 0.00 N ATOM 311 CA ILE A 23 5.613 -4.760 -3.605 1.00 0.00 C ATOM 312 C ILE A 23 4.441 -3.823 -3.299 1.00 0.00 C ATOM 313 O ILE A 23 4.340 -2.727 -3.856 1.00 0.00 O ATOM 314 CB ILE A 23 5.254 -5.954 -4.494 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.542 -6.565 -5.063 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.238 -5.645 -5.600 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.067 -5.880 -6.327 1.00 0.00 C ATOM 0 H ILE A 23 6.077 -6.262 -2.219 1.00 0.00 H new ATOM 0 HA ILE A 23 6.342 -4.175 -4.166 1.00 0.00 H new ATOM 0 HB ILE A 23 4.744 -6.678 -3.859 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.316 -6.527 -4.297 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.363 -7.617 -5.283 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.044 -6.548 -6.179 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.308 -5.294 -5.152 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.638 -4.872 -6.256 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.979 -6.377 -6.658 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.314 -5.941 -7.113 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.282 -4.834 -6.111 1.00 0.00 H new ATOM 329 N CYS A 24 3.581 -4.248 -2.377 1.00 0.00 N ATOM 330 CA CYS A 24 2.455 -3.457 -1.904 1.00 0.00 C ATOM 331 C CYS A 24 2.945 -2.135 -1.309 1.00 0.00 C ATOM 332 O CYS A 24 2.508 -1.061 -1.717 1.00 0.00 O ATOM 333 CB CYS A 24 1.636 -4.281 -0.908 1.00 0.00 C ATOM 334 SG CYS A 24 -0.001 -3.633 -0.529 1.00 0.00 S ATOM 0 H CYS A 24 3.650 -5.164 -1.933 1.00 0.00 H new ATOM 0 HA CYS A 24 1.802 -3.202 -2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.526 -5.291 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.200 -4.362 0.021 1.00 0.00 H new ATOM 339 N GLU A 25 3.908 -2.206 -0.389 1.00 0.00 N ATOM 340 CA GLU A 25 4.548 -1.071 0.254 1.00 0.00 C ATOM 341 C GLU A 25 5.131 -0.111 -0.790 1.00 0.00 C ATOM 342 O GLU A 25 4.966 1.103 -0.685 1.00 0.00 O ATOM 343 CB GLU A 25 5.629 -1.636 1.183 1.00 0.00 C ATOM 344 CG GLU A 25 5.020 -2.342 2.407 1.00 0.00 C ATOM 345 CD GLU A 25 6.109 -2.845 3.330 1.00 0.00 C ATOM 346 OE1 GLU A 25 6.615 -3.966 3.130 1.00 0.00 O ATOM 347 OE2 GLU A 25 6.532 -2.070 4.207 1.00 0.00 O ATOM 0 H GLU A 25 4.275 -3.099 -0.061 1.00 0.00 H new ATOM 0 HA GLU A 25 3.830 -0.488 0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.252 -2.340 0.630 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.280 -0.828 1.516 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.370 -1.652 2.945 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.399 -3.176 2.080 1.00 0.00 H new ATOM 354 N LEU A 26 5.819 -0.643 -1.802 1.00 0.00 N ATOM 355 CA LEU A 26 6.335 0.159 -2.903 1.00 0.00 C ATOM 356 C LEU A 26 5.192 0.936 -3.553 1.00 0.00 C ATOM 357 O LEU A 26 5.269 2.153 -3.683 1.00 0.00 O ATOM 358 CB LEU A 26 7.092 -0.730 -3.901 1.00 0.00 C ATOM 359 CG LEU A 26 7.970 0.061 -4.887 1.00 0.00 C ATOM 360 CD1 LEU A 26 9.104 -0.847 -5.371 1.00 0.00 C ATOM 361 CD2 LEU A 26 7.191 0.563 -6.111 1.00 0.00 C ATOM 0 H LEU A 26 6.031 -1.638 -1.878 1.00 0.00 H new ATOM 0 HA LEU A 26 7.052 0.889 -2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.720 -1.429 -3.349 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.372 -1.324 -4.464 1.00 0.00 H new ATOM 0 HG LEU A 26 8.348 0.935 -4.357 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.735 -0.299 -6.071 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.702 -1.168 -4.518 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.683 -1.721 -5.869 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.863 1.113 -6.769 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.771 -0.287 -6.649 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.385 1.220 -5.785 1.00 0.00 H new ATOM 373 N ALA A 27 4.120 0.249 -3.943 1.00 0.00 N ATOM 374 CA ALA A 27 2.989 0.905 -4.578 1.00 0.00 C ATOM 375 C ALA A 27 2.340 1.941 -3.659 1.00 0.00 C ATOM 376 O ALA A 27 1.932 3.005 -4.129 1.00 0.00 O ATOM 377 CB ALA A 27 1.972 -0.122 -5.059 1.00 0.00 C ATOM 0 H ALA A 27 4.015 -0.759 -3.829 1.00 0.00 H new ATOM 0 HA ALA A 27 3.367 1.444 -5.447 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.133 0.390 -5.531 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.443 -0.790 -5.781 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.611 -0.702 -4.210 1.00 0.00 H new ATOM 383 N VAL A 28 2.235 1.672 -2.359 1.00 0.00 N ATOM 384 CA VAL A 28 1.767 2.668 -1.402 1.00 0.00 C ATOM 385 C VAL A 28 2.629 3.925 -1.530 1.00 0.00 C ATOM 386 O VAL A 28 2.115 5.021 -1.762 1.00 0.00 O ATOM 387 CB VAL A 28 1.790 2.112 0.023 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.695 3.206 1.091 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.672 1.098 0.233 1.00 0.00 C ATOM 0 H VAL A 28 2.469 0.770 -1.945 1.00 0.00 H new ATOM 0 HA VAL A 28 0.731 2.927 -1.623 1.00 0.00 H new ATOM 0 HB VAL A 28 2.756 1.621 0.138 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.716 2.751 2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.538 3.889 0.988 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.763 3.758 0.965 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.712 0.719 1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.291 1.578 0.061 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.795 0.271 -0.466 1.00 0.00 H new ATOM 399 N LYS A 29 3.947 3.736 -1.454 1.00 0.00 N ATOM 400 CA LYS A 29 4.958 4.762 -1.643 1.00 0.00 C ATOM 401 C LYS A 29 5.104 5.176 -3.122 1.00 0.00 C ATOM 402 O LYS A 29 6.095 5.804 -3.506 1.00 0.00 O ATOM 403 CB LYS A 29 6.281 4.188 -1.116 1.00 0.00 C ATOM 404 CG LYS A 29 6.295 4.102 0.414 1.00 0.00 C ATOM 405 CD LYS A 29 7.590 3.462 0.937 1.00 0.00 C ATOM 406 CE LYS A 29 7.915 3.953 2.358 1.00 0.00 C ATOM 407 NZ LYS A 29 8.544 5.288 2.362 1.00 0.00 N ATOM 0 H LYS A 29 4.350 2.822 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 29 4.669 5.664 -1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.440 3.195 -1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.108 4.813 -1.452 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.187 5.102 0.835 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.439 3.519 0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.488 2.377 0.938 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.415 3.704 0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.998 3.985 2.947 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.581 3.239 2.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.744 5.575 3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.433 5.255 1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.899 5.977 1.924 1.00 0.00 H new ATOM 421 N GLY A 30 4.163 4.786 -3.974 1.00 0.00 N ATOM 422 CA GLY A 30 3.963 5.297 -5.315 1.00 0.00 C ATOM 423 C GLY A 30 2.733 6.196 -5.358 1.00 0.00 C ATOM 424 O GLY A 30 2.656 7.104 -6.189 1.00 0.00 O ATOM 0 H GLY A 30 3.484 4.065 -3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.843 5.856 -5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.842 4.469 -6.013 1.00 0.00 H new ATOM 428 N SER A 31 1.763 5.934 -4.483 1.00 0.00 N ATOM 429 CA SER A 31 0.496 6.635 -4.458 1.00 0.00 C ATOM 430 C SER A 31 0.633 7.934 -3.664 1.00 0.00 C ATOM 431 O SER A 31 0.373 9.024 -4.179 1.00 0.00 O ATOM 432 CB SER A 31 -0.557 5.706 -3.843 1.00 0.00 C ATOM 433 OG SER A 31 -0.452 4.410 -4.407 1.00 0.00 O ATOM 0 H SER A 31 1.844 5.216 -3.763 1.00 0.00 H new ATOM 0 HA SER A 31 0.186 6.904 -5.468 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.420 5.653 -2.763 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.555 6.108 -4.019 1.00 0.00 H new ATOM 0 HG SER A 31 0.374 3.984 -4.096 1.00 0.00 H new ATOM 439 N CYS A 32 1.014 7.831 -2.390 1.00 0.00 N ATOM 440 CA CYS A 32 0.813 8.915 -1.431 1.00 0.00 C ATOM 441 C CYS A 32 2.141 9.348 -0.833 1.00 0.00 C ATOM 442 O CYS A 32 2.994 8.498 -0.591 1.00 0.00 O ATOM 443 CB CYS A 32 -0.165 8.479 -0.340 1.00 0.00 C ATOM 444 SG CYS A 32 -1.839 8.196 -0.966 1.00 0.00 S ATOM 0 H CYS A 32 1.465 7.004 -1.999 1.00 0.00 H new ATOM 0 HA CYS A 32 0.384 9.771 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.203 7.565 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.198 9.242 0.438 1.00 0.00 H new