USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 234 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+ 148:sc= 1.27 (180deg=1.18) USER MOD Single : A 5 SER OG : rot -47:sc= 0.44 USER MOD Single : A 9 MET CE :methyl -129:sc= -1.55 (180deg=-2.01) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0725 F(o=-0.89,f=-0.072) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0709) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.524 X(o=-0.52,f=-0.51) USER MOD Single : A 23 HIS : no HE2:sc= 1.24 K(o=1.2,f=-5.3!) USER MOD Single : A 28 SER OG : rot 80:sc= 1.3 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.566 -4.910 2.607 1.00 0.00 N ATOM 2 CA GLY A 1 -11.515 -5.383 1.676 1.00 0.00 C ATOM 3 C GLY A 1 -10.730 -4.235 1.082 1.00 0.00 C ATOM 4 O GLY A 1 -10.184 -3.406 1.810 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.378 -5.559 2.573 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.186 -4.882 3.575 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.873 -3.957 2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.836 -6.052 2.205 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.974 -5.962 0.875 1.00 0.00 H new ATOM 10 N LEU A 2 -10.664 -4.188 -0.241 1.00 0.00 N ATOM 11 CA LEU A 2 -9.998 -3.096 -0.933 1.00 0.00 C ATOM 12 C LEU A 2 -11.033 -2.119 -1.480 1.00 0.00 C ATOM 13 O LEU A 2 -12.139 -2.525 -1.837 1.00 0.00 O ATOM 14 CB LEU A 2 -9.116 -3.626 -2.071 1.00 0.00 C ATOM 15 CG LEU A 2 -7.683 -4.017 -1.680 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.677 -5.127 -0.642 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.898 -4.443 -2.911 1.00 0.00 C ATOM 0 H LEU A 2 -11.065 -4.895 -0.857 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.357 -2.576 -0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.604 -4.497 -2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.065 -2.865 -2.850 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.205 -3.142 -1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.648 -5.381 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.201 -4.791 0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.178 -6.006 -1.047 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.884 -4.717 -2.619 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.386 -5.300 -3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.860 -3.618 -3.622 1.00 0.00 H new ATOM 29 N ILE A 3 -10.669 -0.837 -1.536 1.00 0.00 N ATOM 30 CA ILE A 3 -11.581 0.222 -1.979 1.00 0.00 C ATOM 31 C ILE A 3 -12.718 0.385 -0.970 1.00 0.00 C ATOM 32 O ILE A 3 -13.866 0.011 -1.222 1.00 0.00 O ATOM 33 CB ILE A 3 -12.145 -0.034 -3.400 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.001 -0.308 -4.382 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.962 1.166 -3.870 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.463 -0.613 -5.791 1.00 0.00 C ATOM 0 H ILE A 3 -9.740 -0.504 -1.278 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.006 1.147 -2.033 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.795 -0.908 -3.364 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.340 0.559 -4.406 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.412 -1.148 -4.013 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.352 0.972 -4.869 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.792 1.333 -3.183 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.327 2.052 -3.894 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.596 -0.796 -6.427 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.099 -1.498 -5.782 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.027 0.235 -6.181 1.00 0.00 H new ATOM 48 N GLU A 4 -12.374 0.927 0.189 1.00 0.00 N ATOM 49 CA GLU A 4 -13.335 1.122 1.261 1.00 0.00 C ATOM 50 C GLU A 4 -13.561 2.603 1.521 1.00 0.00 C ATOM 51 O GLU A 4 -14.520 3.187 1.018 1.00 0.00 O ATOM 52 CB GLU A 4 -12.876 0.435 2.551 1.00 0.00 C ATOM 53 CG GLU A 4 -12.737 -1.075 2.434 1.00 0.00 C ATOM 54 CD GLU A 4 -14.045 -1.763 2.107 1.00 0.00 C ATOM 55 OE1 GLU A 4 -15.121 -1.198 2.405 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.008 -2.881 1.546 1.00 0.00 O ATOM 0 H GLU A 4 -11.429 1.241 0.410 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.274 0.670 0.943 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.916 0.855 2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.587 0.663 3.345 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.006 -1.309 1.660 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.347 -1.473 3.371 1.00 0.00 H new ATOM 63 N SER A 5 -12.650 3.213 2.272 1.00 0.00 N ATOM 64 CA SER A 5 -12.792 4.610 2.671 1.00 0.00 C ATOM 65 C SER A 5 -11.595 5.052 3.518 1.00 0.00 C ATOM 66 O SER A 5 -11.719 5.911 4.391 1.00 0.00 O ATOM 67 CB SER A 5 -14.100 4.799 3.459 1.00 0.00 C ATOM 68 OG SER A 5 -14.387 6.172 3.680 1.00 0.00 O ATOM 0 H SER A 5 -11.803 2.761 2.618 1.00 0.00 H new ATOM 0 HA SER A 5 -12.825 5.228 1.774 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.923 4.339 2.913 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.025 4.284 4.417 1.00 0.00 H new ATOM 0 HG SER A 5 -13.580 6.628 3.998 1.00 0.00 H new ATOM 74 N ILE A 6 -10.437 4.474 3.247 1.00 0.00 N ATOM 75 CA ILE A 6 -9.238 4.755 4.029 1.00 0.00 C ATOM 76 C ILE A 6 -8.415 5.881 3.382 1.00 0.00 C ATOM 77 O ILE A 6 -8.380 6.014 2.156 1.00 0.00 O ATOM 78 CB ILE A 6 -8.386 3.468 4.185 1.00 0.00 C ATOM 79 CG1 ILE A 6 -9.189 2.401 4.945 1.00 0.00 C ATOM 80 CG2 ILE A 6 -7.076 3.750 4.908 1.00 0.00 C ATOM 81 CD1 ILE A 6 -8.505 1.051 5.012 1.00 0.00 C ATOM 0 H ILE A 6 -10.298 3.805 2.490 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.542 5.091 5.020 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.143 3.100 3.188 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.375 2.754 5.959 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.161 2.282 4.466 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.505 2.826 5.000 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.497 4.480 4.341 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.287 4.146 5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.133 0.352 5.564 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.343 0.674 4.002 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.545 1.154 5.519 1.00 0.00 H new ATOM 93 N ALA A 7 -7.796 6.708 4.227 1.00 0.00 N ATOM 94 CA ALA A 7 -6.990 7.845 3.787 1.00 0.00 C ATOM 95 C ALA A 7 -5.620 7.393 3.277 1.00 0.00 C ATOM 96 O ALA A 7 -5.161 6.308 3.611 1.00 0.00 O ATOM 97 CB ALA A 7 -6.829 8.838 4.933 1.00 0.00 C ATOM 0 H ALA A 7 -7.841 6.606 5.241 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.507 8.331 2.959 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.227 9.684 4.600 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.810 9.193 5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.334 8.349 5.772 1.00 0.00 H new ATOM 103 N CYS A 8 -4.976 8.237 2.476 1.00 0.00 N ATOM 104 CA CYS A 8 -3.706 7.888 1.837 1.00 0.00 C ATOM 105 C CYS A 8 -2.524 7.946 2.809 1.00 0.00 C ATOM 106 O CYS A 8 -2.433 8.837 3.657 1.00 0.00 O ATOM 107 CB CYS A 8 -3.440 8.801 0.633 1.00 0.00 C ATOM 108 SG CYS A 8 -1.724 8.766 0.022 1.00 0.00 S ATOM 0 H CYS A 8 -5.313 9.173 2.252 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.798 6.856 1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.107 8.513 -0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.694 9.825 0.907 1.00 0.00 H new ATOM 113 N MET A 9 -1.637 6.967 2.673 1.00 0.00 N ATOM 114 CA MET A 9 -0.398 6.896 3.445 1.00 0.00 C ATOM 115 C MET A 9 0.774 7.378 2.600 1.00 0.00 C ATOM 116 O MET A 9 0.675 7.459 1.376 1.00 0.00 O ATOM 117 CB MET A 9 -0.131 5.454 3.895 1.00 0.00 C ATOM 118 CG MET A 9 -1.191 4.893 4.825 1.00 0.00 C ATOM 119 SD MET A 9 -1.215 5.699 6.440 1.00 0.00 S ATOM 120 CE MET A 9 0.293 5.066 7.169 1.00 0.00 C ATOM 0 H MET A 9 -1.757 6.193 2.019 1.00 0.00 H new ATOM 0 HA MET A 9 -0.504 7.535 4.322 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.060 4.816 3.014 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.836 5.413 4.396 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.170 5.001 4.357 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.018 3.825 4.961 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.077 4.659 8.157 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.702 4.280 6.534 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.020 5.873 7.260 1.00 0.00 H new ATOM 130 N GLN A 10 1.885 7.687 3.254 1.00 0.00 N ATOM 131 CA GLN A 10 3.086 8.137 2.558 1.00 0.00 C ATOM 132 C GLN A 10 3.793 6.967 1.878 1.00 0.00 C ATOM 133 O GLN A 10 3.430 5.805 2.074 1.00 0.00 O ATOM 134 CB GLN A 10 4.049 8.831 3.528 1.00 0.00 C ATOM 135 CG GLN A 10 3.471 10.079 4.184 1.00 0.00 C ATOM 136 CD GLN A 10 3.092 11.157 3.185 1.00 0.00 C ATOM 137 OE1 GLN A 10 3.827 11.252 2.088 1.00 0.00 O flip ATOM 138 NE2 GLN A 10 2.150 11.915 3.410 1.00 0.00 N flip ATOM 0 H GLN A 10 1.981 7.635 4.268 1.00 0.00 H new ATOM 0 HA GLN A 10 2.778 8.852 1.795 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.338 8.124 4.306 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.958 9.102 2.991 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.590 9.803 4.763 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.200 10.483 4.886 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.606 11.812 4.266 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.913 12.647 2.740 1.00 0.00 H new ATOM 147 N LYS A 11 4.804 7.285 1.081 1.00 0.00 N ATOM 148 CA LYS A 11 5.560 6.278 0.351 1.00 0.00 C ATOM 149 C LYS A 11 6.273 5.328 1.307 1.00 0.00 C ATOM 150 O LYS A 11 6.996 5.760 2.211 1.00 0.00 O ATOM 151 CB LYS A 11 6.574 6.957 -0.575 1.00 0.00 C ATOM 152 CG LYS A 11 7.449 5.981 -1.354 1.00 0.00 C ATOM 153 CD LYS A 11 8.434 6.711 -2.267 1.00 0.00 C ATOM 154 CE LYS A 11 9.382 7.619 -1.486 1.00 0.00 C ATOM 155 NZ LYS A 11 10.238 6.856 -0.539 1.00 0.00 N ATOM 0 H LYS A 11 5.121 8.242 0.923 1.00 0.00 H new ATOM 0 HA LYS A 11 4.862 5.693 -0.248 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.039 7.592 -1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.214 7.609 0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.999 5.349 -0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.818 5.323 -1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.015 5.980 -2.830 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.881 7.306 -2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.015 8.167 -2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.802 8.358 -0.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.933 7.497 -0.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.644 6.436 0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.736 6.101 -1.052 1.00 0.00 H new ATOM 169 N GLY A 12 6.064 4.035 1.101 1.00 0.00 N ATOM 170 CA GLY A 12 6.704 3.029 1.923 1.00 0.00 C ATOM 171 C GLY A 12 5.979 2.764 3.229 1.00 0.00 C ATOM 172 O GLY A 12 6.501 2.064 4.096 1.00 0.00 O ATOM 0 H GLY A 12 5.456 3.663 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.771 2.099 1.359 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.724 3.344 2.141 1.00 0.00 H new ATOM 176 N LEU A 13 4.783 3.312 3.383 1.00 0.00 N ATOM 177 CA LEU A 13 4.034 3.137 4.615 1.00 0.00 C ATOM 178 C LEU A 13 3.036 1.993 4.479 1.00 0.00 C ATOM 179 O LEU A 13 2.669 1.614 3.365 1.00 0.00 O ATOM 180 CB LEU A 13 3.308 4.426 4.995 1.00 0.00 C ATOM 181 CG LEU A 13 4.200 5.607 5.386 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.400 6.617 6.179 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.416 5.156 6.183 1.00 0.00 C ATOM 0 H LEU A 13 4.314 3.877 2.675 1.00 0.00 H new ATOM 0 HA LEU A 13 4.741 2.891 5.407 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.684 4.730 4.154 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.638 4.211 5.828 1.00 0.00 H new ATOM 0 HG LEU A 13 4.562 6.071 4.468 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.041 7.454 6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.569 6.980 5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.012 6.146 7.082 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.024 6.023 6.441 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.089 4.657 7.095 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.008 4.464 5.584 1.00 0.00 H new ATOM 195 N PRO A 14 2.605 1.415 5.616 1.00 0.00 N ATOM 196 CA PRO A 14 1.655 0.296 5.636 1.00 0.00 C ATOM 197 C PRO A 14 0.303 0.669 5.042 1.00 0.00 C ATOM 198 O PRO A 14 -0.306 1.664 5.438 1.00 0.00 O ATOM 199 CB PRO A 14 1.505 -0.037 7.130 1.00 0.00 C ATOM 200 CG PRO A 14 2.683 0.590 7.791 1.00 0.00 C ATOM 201 CD PRO A 14 3.015 1.805 6.975 1.00 0.00 C ATOM 0 HA PRO A 14 2.013 -0.540 5.035 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.572 0.360 7.530 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.489 -1.115 7.293 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.454 0.862 8.821 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.526 -0.101 7.824 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.474 2.685 7.323 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.077 2.045 7.023 1.00 0.00 H new ATOM 209 N CYS A 15 -0.154 -0.129 4.091 1.00 0.00 N ATOM 210 CA CYS A 15 -1.451 0.074 3.469 1.00 0.00 C ATOM 211 C CYS A 15 -2.302 -1.163 3.702 1.00 0.00 C ATOM 212 O CYS A 15 -1.767 -2.257 3.822 1.00 0.00 O ATOM 213 CB CYS A 15 -1.279 0.331 1.967 1.00 0.00 C ATOM 214 SG CYS A 15 -0.613 -1.084 1.022 1.00 0.00 S ATOM 0 H CYS A 15 0.361 -0.932 3.730 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.942 0.942 3.908 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.246 0.609 1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.616 1.185 1.832 1.00 0.00 H new ATOM 219 N MET A 16 -3.612 -1.004 3.810 1.00 0.00 N ATOM 220 CA MET A 16 -4.477 -2.165 3.994 1.00 0.00 C ATOM 221 C MET A 16 -5.456 -2.317 2.840 1.00 0.00 C ATOM 222 O MET A 16 -5.813 -3.436 2.463 1.00 0.00 O ATOM 223 CB MET A 16 -5.226 -2.116 5.337 1.00 0.00 C ATOM 224 CG MET A 16 -4.338 -2.398 6.544 1.00 0.00 C ATOM 225 SD MET A 16 -3.127 -1.096 6.860 1.00 0.00 S ATOM 226 CE MET A 16 -1.977 -1.962 7.921 1.00 0.00 C ATOM 0 H MET A 16 -4.094 -0.106 3.775 1.00 0.00 H new ATOM 0 HA MET A 16 -3.829 -3.041 4.008 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.681 -1.132 5.454 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.038 -2.843 5.317 1.00 0.00 H new ATOM 0 HG2 MET A 16 -4.965 -2.523 7.427 1.00 0.00 H new ATOM 0 HG3 MET A 16 -3.815 -3.341 6.389 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.167 -1.290 8.205 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.495 -2.304 8.817 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.567 -2.821 7.389 1.00 0.00 H new ATOM 236 N GLU A 17 -5.889 -1.205 2.268 1.00 0.00 N ATOM 237 CA GLU A 17 -6.792 -1.262 1.128 1.00 0.00 C ATOM 238 C GLU A 17 -6.142 -0.669 -0.122 1.00 0.00 C ATOM 239 O GLU A 17 -5.004 -0.210 -0.078 1.00 0.00 O ATOM 240 CB GLU A 17 -8.117 -0.556 1.424 1.00 0.00 C ATOM 241 CG GLU A 17 -8.041 0.957 1.389 1.00 0.00 C ATOM 242 CD GLU A 17 -9.374 1.560 1.032 1.00 0.00 C ATOM 243 OE1 GLU A 17 -9.751 1.446 -0.146 1.00 0.00 O ATOM 244 OE2 GLU A 17 -10.051 2.129 1.908 1.00 0.00 O ATOM 0 H GLU A 17 -5.635 -0.264 2.568 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.005 -2.314 0.940 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.861 -0.887 0.700 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.469 -0.867 2.407 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.718 1.330 2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.291 1.270 0.662 1.00 0.00 H new ATOM 251 N HIS A 18 -6.866 -0.675 -1.231 1.00 0.00 N ATOM 252 CA HIS A 18 -6.307 -0.257 -2.515 1.00 0.00 C ATOM 253 C HIS A 18 -6.026 1.245 -2.542 1.00 0.00 C ATOM 254 O HIS A 18 -4.931 1.668 -2.903 1.00 0.00 O ATOM 255 CB HIS A 18 -7.275 -0.638 -3.639 1.00 0.00 C ATOM 256 CG HIS A 18 -6.679 -0.613 -5.014 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.768 -1.547 -5.458 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.886 0.229 -6.051 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.436 -1.277 -6.706 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.102 -0.205 -7.093 1.00 0.00 N ATOM 0 H HIS A 18 -7.843 -0.964 -1.271 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.356 -0.770 -2.660 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.662 -1.638 -3.444 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -8.126 0.043 -3.614 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.545 1.084 -6.059 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.737 -1.838 -7.309 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.044 0.230 -8.014 1.00 0.00 H new ATOM 269 N VAL A 19 -6.995 2.045 -2.110 1.00 0.00 N ATOM 270 CA VAL A 19 -6.875 3.498 -2.186 1.00 0.00 C ATOM 271 C VAL A 19 -6.117 4.055 -0.983 1.00 0.00 C ATOM 272 O VAL A 19 -5.952 5.270 -0.843 1.00 0.00 O ATOM 273 CB VAL A 19 -8.245 4.192 -2.314 1.00 0.00 C ATOM 274 CG1 VAL A 19 -9.073 3.537 -3.407 1.00 0.00 C ATOM 275 CG2 VAL A 19 -8.986 4.201 -0.993 1.00 0.00 C ATOM 0 H VAL A 19 -7.870 1.714 -1.704 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.307 3.713 -3.091 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.073 5.231 -2.594 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.037 4.040 -3.484 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.547 3.615 -4.358 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.230 2.486 -3.164 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.948 4.698 -1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.148 3.176 -0.660 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.396 4.736 -0.249 1.00 0.00 H new ATOM 285 N ASP A 20 -5.665 3.145 -0.126 1.00 0.00 N ATOM 286 CA ASP A 20 -4.926 3.494 1.091 1.00 0.00 C ATOM 287 C ASP A 20 -3.653 4.243 0.708 1.00 0.00 C ATOM 288 O ASP A 20 -3.171 5.105 1.429 1.00 0.00 O ATOM 289 CB ASP A 20 -4.558 2.203 1.833 1.00 0.00 C ATOM 290 CG ASP A 20 -4.326 2.365 3.325 1.00 0.00 C ATOM 291 OD1 ASP A 20 -3.652 3.323 3.746 1.00 0.00 O ATOM 292 OD2 ASP A 20 -4.798 1.493 4.086 1.00 0.00 O ATOM 0 H ASP A 20 -5.799 2.142 -0.253 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.539 4.127 1.733 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.355 1.475 1.681 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.656 1.787 1.383 1.00 0.00 H new ATOM 297 N CYS A 21 -3.110 3.890 -0.443 1.00 0.00 N ATOM 298 CA CYS A 21 -1.980 4.602 -1.014 1.00 0.00 C ATOM 299 C CYS A 21 -2.459 5.548 -2.110 1.00 0.00 C ATOM 300 O CYS A 21 -3.319 5.189 -2.908 1.00 0.00 O ATOM 301 CB CYS A 21 -0.967 3.605 -1.564 1.00 0.00 C ATOM 302 SG CYS A 21 -0.332 2.466 -0.301 1.00 0.00 S ATOM 0 H CYS A 21 -3.438 3.105 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.497 5.195 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.431 3.029 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.133 4.150 -2.006 1.00 0.00 H new ATOM 307 N CYS A 22 -1.917 6.767 -2.124 1.00 0.00 N ATOM 308 CA CYS A 22 -2.247 7.763 -3.150 1.00 0.00 C ATOM 309 C CYS A 22 -2.087 7.207 -4.567 1.00 0.00 C ATOM 310 O CYS A 22 -2.855 7.553 -5.462 1.00 0.00 O ATOM 311 CB CYS A 22 -1.371 9.014 -3.002 1.00 0.00 C ATOM 312 SG CYS A 22 -1.747 10.050 -1.548 1.00 0.00 S ATOM 0 H CYS A 22 -1.242 7.092 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.294 8.027 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.327 8.704 -2.949 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.477 9.622 -3.900 1.00 0.00 H new ATOM 317 N HIS A 23 -1.089 6.352 -4.778 1.00 0.00 N ATOM 318 CA HIS A 23 -0.858 5.771 -6.101 1.00 0.00 C ATOM 319 C HIS A 23 -1.709 4.520 -6.312 1.00 0.00 C ATOM 320 O HIS A 23 -1.596 3.847 -7.334 1.00 0.00 O ATOM 321 CB HIS A 23 0.625 5.456 -6.321 1.00 0.00 C ATOM 322 CG HIS A 23 1.509 6.672 -6.310 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.777 6.680 -5.772 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.304 7.921 -6.793 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.311 7.877 -5.928 1.00 0.00 C ATOM 326 NE2 HIS A 23 2.438 8.648 -6.543 1.00 0.00 N ATOM 0 H HIS A 23 -0.433 6.048 -4.059 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.158 6.515 -6.839 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.960 4.767 -5.546 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.741 4.942 -7.275 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.232 5.885 -5.323 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.411 8.278 -7.285 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.298 8.174 -5.606 1.00 0.00 H new ATOM 335 N GLY A 24 -2.541 4.206 -5.326 1.00 0.00 N ATOM 336 CA GLY A 24 -3.576 3.206 -5.500 1.00 0.00 C ATOM 337 C GLY A 24 -3.116 1.764 -5.399 1.00 0.00 C ATOM 338 O GLY A 24 -3.937 0.861 -5.472 1.00 0.00 O ATOM 0 H GLY A 24 -2.515 4.632 -4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.350 3.375 -4.751 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.039 3.354 -6.476 1.00 0.00 H new ATOM 342 N VAL A 25 -1.836 1.515 -5.216 1.00 0.00 N ATOM 343 CA VAL A 25 -1.363 0.139 -5.243 1.00 0.00 C ATOM 344 C VAL A 25 -0.924 -0.354 -3.869 1.00 0.00 C ATOM 345 O VAL A 25 0.096 0.086 -3.327 1.00 0.00 O ATOM 346 CB VAL A 25 -0.212 -0.037 -6.240 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.155 -1.505 -6.360 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.598 0.534 -7.593 1.00 0.00 C ATOM 0 H VAL A 25 -1.119 2.222 -5.051 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.212 -0.464 -5.564 1.00 0.00 H new ATOM 0 HB VAL A 25 0.659 0.507 -5.875 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.974 -1.618 -7.071 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.465 -1.883 -5.386 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.710 -2.069 -6.710 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.228 0.403 -8.292 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.479 0.014 -7.970 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.821 1.596 -7.490 1.00 0.00 H new ATOM 358 N CYS A 26 -1.710 -1.267 -3.313 1.00 0.00 N ATOM 359 CA CYS A 26 -1.385 -1.908 -2.045 1.00 0.00 C ATOM 360 C CYS A 26 -0.921 -3.347 -2.287 1.00 0.00 C ATOM 361 O CYS A 26 -1.676 -4.162 -2.817 1.00 0.00 O ATOM 362 CB CYS A 26 -2.611 -1.907 -1.132 1.00 0.00 C ATOM 363 SG CYS A 26 -2.241 -2.231 0.622 1.00 0.00 S ATOM 0 H CYS A 26 -2.587 -1.583 -3.726 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.580 -1.351 -1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.109 -0.941 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.315 -2.660 -1.488 1.00 0.00 H new ATOM 368 N ASP A 27 0.315 -3.655 -1.916 1.00 0.00 N ATOM 369 CA ASP A 27 0.855 -5.007 -2.085 1.00 0.00 C ATOM 370 C ASP A 27 1.844 -5.311 -0.973 1.00 0.00 C ATOM 371 O ASP A 27 2.691 -4.466 -0.681 1.00 0.00 O ATOM 372 CB ASP A 27 1.571 -5.128 -3.432 1.00 0.00 C ATOM 373 CG ASP A 27 2.066 -6.536 -3.701 1.00 0.00 C ATOM 374 OD1 ASP A 27 3.145 -6.905 -3.193 1.00 0.00 O ATOM 375 OD2 ASP A 27 1.381 -7.279 -4.428 1.00 0.00 O ATOM 0 H ASP A 27 0.966 -2.991 -1.496 1.00 0.00 H new ATOM 0 HA ASP A 27 0.028 -5.716 -2.049 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.892 -4.826 -4.229 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.415 -4.439 -3.455 1.00 0.00 H new ATOM 380 N SER A 28 1.750 -6.503 -0.353 1.00 0.00 N ATOM 381 CA SER A 28 2.678 -6.859 0.720 1.00 0.00 C ATOM 382 C SER A 28 2.612 -5.769 1.771 1.00 0.00 C ATOM 383 O SER A 28 3.595 -5.062 2.008 1.00 0.00 O ATOM 384 CB SER A 28 4.094 -7.024 0.169 1.00 0.00 C ATOM 385 OG SER A 28 4.105 -7.946 -0.910 1.00 0.00 O ATOM 0 H SER A 28 1.055 -7.216 -0.575 1.00 0.00 H new ATOM 0 HA SER A 28 2.401 -7.813 1.167 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.475 -6.059 -0.166 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.759 -7.372 0.959 1.00 0.00 H new ATOM 0 HG SER A 28 3.804 -7.497 -1.727 1.00 0.00 H new ATOM 391 N LEU A 29 1.464 -5.699 2.440 1.00 0.00 N ATOM 392 CA LEU A 29 0.800 -4.438 2.754 1.00 0.00 C ATOM 393 C LEU A 29 1.749 -3.334 3.198 1.00 0.00 C ATOM 394 O LEU A 29 1.974 -3.077 4.381 1.00 0.00 O ATOM 395 CB LEU A 29 -0.241 -4.689 3.844 1.00 0.00 C ATOM 396 CG LEU A 29 -1.381 -5.637 3.460 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.413 -5.705 4.570 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.028 -5.203 2.160 1.00 0.00 C ATOM 0 H LEU A 29 0.966 -6.521 2.781 1.00 0.00 H new ATOM 0 HA LEU A 29 0.337 -4.085 1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.266 -5.094 4.720 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.671 -3.732 4.139 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.961 -6.633 3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.215 -6.383 4.280 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.942 -6.070 5.483 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.824 -4.711 4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.835 -5.891 1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.431 -4.197 2.273 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.284 -5.209 1.364 1.00 0.00 H new ATOM 410 N PHE A 30 2.242 -2.667 2.160 1.00 0.00 N ATOM 411 CA PHE A 30 2.948 -1.404 2.205 1.00 0.00 C ATOM 412 C PHE A 30 2.697 -0.746 0.858 1.00 0.00 C ATOM 413 O PHE A 30 2.473 -1.459 -0.124 1.00 0.00 O ATOM 414 CB PHE A 30 4.457 -1.597 2.408 1.00 0.00 C ATOM 415 CG PHE A 30 4.864 -1.925 3.815 1.00 0.00 C ATOM 416 CD1 PHE A 30 5.030 -0.918 4.750 1.00 0.00 C ATOM 417 CD2 PHE A 30 5.105 -3.233 4.194 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.422 -1.212 6.039 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.492 -3.533 5.482 1.00 0.00 C ATOM 420 CZ PHE A 30 5.654 -2.521 6.406 1.00 0.00 C ATOM 0 H PHE A 30 2.150 -3.021 1.208 1.00 0.00 H new ATOM 0 HA PHE A 30 2.596 -0.801 3.042 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.799 -2.396 1.750 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.971 -0.687 2.098 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.851 0.109 4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.989 -4.028 3.472 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.547 -0.418 6.760 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.668 -4.559 5.768 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.962 -2.754 7.415 1.00 0.00 H new ATOM 430 N CYS A 31 2.694 0.574 0.796 1.00 0.00 N ATOM 431 CA CYS A 31 2.541 1.262 -0.481 1.00 0.00 C ATOM 432 C CYS A 31 3.571 0.766 -1.491 1.00 0.00 C ATOM 433 O CYS A 31 4.771 0.973 -1.326 1.00 0.00 O ATOM 434 CB CYS A 31 2.652 2.775 -0.293 1.00 0.00 C ATOM 435 SG CYS A 31 1.205 3.492 0.537 1.00 0.00 S ATOM 0 H CYS A 31 2.794 1.189 1.604 1.00 0.00 H new ATOM 0 HA CYS A 31 1.549 1.038 -0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.546 2.999 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.778 3.249 -1.267 1.00 0.00 H new ATOM 440 N LEU A 32 3.080 0.082 -2.524 1.00 0.00 N ATOM 441 CA LEU A 32 3.935 -0.548 -3.522 1.00 0.00 C ATOM 442 C LEU A 32 4.626 0.515 -4.372 1.00 0.00 C ATOM 443 O LEU A 32 5.824 0.423 -4.647 1.00 0.00 O ATOM 444 CB LEU A 32 3.088 -1.503 -4.380 1.00 0.00 C ATOM 445 CG LEU A 32 3.842 -2.476 -5.299 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.278 -1.787 -6.577 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.042 -3.081 -4.584 1.00 0.00 C ATOM 0 H LEU A 32 2.082 -0.049 -2.690 1.00 0.00 H new ATOM 0 HA LEU A 32 4.717 -1.128 -3.031 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.458 -2.089 -3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.422 -0.901 -4.999 1.00 0.00 H new ATOM 0 HG LEU A 32 3.158 -3.283 -5.562 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.810 -2.497 -7.210 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.401 -1.414 -7.107 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.937 -0.953 -6.334 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.559 -3.766 -5.256 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.724 -2.286 -4.281 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.704 -3.624 -3.702 1.00 0.00 H new ATOM 459 N TYR A 33 3.866 1.520 -4.781 1.00 0.00 N ATOM 460 CA TYR A 33 4.423 2.657 -5.498 1.00 0.00 C ATOM 461 C TYR A 33 4.509 3.855 -4.566 1.00 0.00 C ATOM 462 O TYR A 33 5.590 4.083 -3.988 1.00 0.00 O ATOM 463 CB TYR A 33 3.581 3.015 -6.723 1.00 0.00 C ATOM 464 CG TYR A 33 3.696 2.032 -7.860 1.00 0.00 C ATOM 465 CD1 TYR A 33 4.739 2.113 -8.769 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.753 1.034 -8.031 1.00 0.00 C ATOM 467 CE1 TYR A 33 4.837 1.222 -9.817 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.843 0.138 -9.072 1.00 0.00 C ATOM 469 CZ TYR A 33 3.886 0.235 -9.966 1.00 0.00 C ATOM 470 OH TYR A 33 3.977 -0.657 -11.012 1.00 0.00 O ATOM 471 OXT TYR A 33 3.486 4.551 -4.401 1.00 0.00 O ATOM 0 H TYR A 33 2.859 1.571 -4.628 1.00 0.00 H new ATOM 0 HA TYR A 33 5.420 2.383 -5.844 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.535 3.086 -6.423 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.878 4.001 -7.079 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.486 2.885 -8.655 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.931 0.957 -7.335 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.655 1.297 -10.518 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.100 -0.637 -9.187 1.00 0.00 H new ATOM 0 HH TYR A 33 3.228 -1.288 -10.970 1.00 0.00 H new TER 481 TYR A 33