USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 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 Set 1.1: A 12 CYS SG : rot -100:sc= 1.85 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -3.33 K(o=-4.2,f=-5.2!) USER MOD Set 1.3: A 30 CYS SG : rot -86:sc= -2.7 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -1.19 USER MOD Single : A 11 THR OG1 : rot 92:sc= 1.25 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.493 K(o=-0.49,f=-4.8!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 5.202 -4.191 -2.831 1.00 10.00 N ATOM 31 CA ALA A 3 6.646 -4.514 -2.863 1.00 10.00 C ATOM 32 C ALA A 3 6.983 -5.491 -1.754 1.00 10.00 C ATOM 33 O ALA A 3 6.707 -6.677 -1.878 1.00 10.00 O ATOM 34 CB ALA A 3 7.542 -3.257 -2.759 1.00 10.00 C ATOM 0 HA ALA A 3 6.852 -4.970 -3.831 1.00 10.00 H new ATOM 0 HB1 ALA A 3 8.590 -3.554 -2.788 1.00 10.00 H new ATOM 0 HB2 ALA A 3 7.331 -2.590 -3.595 1.00 10.00 H new ATOM 0 HB3 ALA A 3 7.337 -2.740 -1.821 1.00 10.00 H new ATOM 40 N GLN A 4 7.467 -4.993 -0.616 1.00 10.00 N ATOM 41 CA GLN A 4 7.791 -5.828 0.540 1.00 10.00 C ATOM 42 C GLN A 4 6.640 -6.783 0.902 1.00 10.00 C ATOM 43 O GLN A 4 6.827 -7.878 1.416 1.00 10.00 O ATOM 44 CB GLN A 4 8.151 -4.911 1.716 1.00 10.00 C ATOM 45 CG GLN A 4 6.895 -4.421 2.461 1.00 10.00 C ATOM 46 CD GLN A 4 7.151 -3.290 3.434 1.00 10.00 C ATOM 47 OE1 GLN A 4 8.048 -2.482 3.299 1.00 10.00 O ATOM 48 NE2 GLN A 4 6.320 -3.186 4.444 1.00 10.00 N ATOM 0 H GLN A 4 7.645 -3.999 -0.470 1.00 10.00 H new ATOM 0 HA GLN A 4 8.642 -6.463 0.295 1.00 10.00 H new ATOM 0 HB2 GLN A 4 8.800 -5.446 2.409 1.00 10.00 H new ATOM 0 HB3 GLN A 4 8.715 -4.053 1.349 1.00 10.00 H new ATOM 0 HG2 GLN A 4 6.156 -4.095 1.729 1.00 10.00 H new ATOM 0 HG3 GLN A 4 6.458 -5.259 3.003 1.00 10.00 H new ATOM 0 HE21 GLN A 4 5.567 -3.865 4.557 1.00 10.00 H new ATOM 0 HE22 GLN A 4 6.427 -2.426 5.116 1.00 10.00 H new ATOM 57 N PHE A 5 5.417 -6.339 0.600 1.00 10.00 N ATOM 58 CA PHE A 5 4.193 -7.077 0.796 1.00 10.00 C ATOM 59 C PHE A 5 3.935 -8.016 -0.354 1.00 10.00 C ATOM 60 O PHE A 5 3.670 -9.183 -0.128 1.00 10.00 O ATOM 61 CB PHE A 5 3.046 -6.083 0.883 1.00 10.00 C ATOM 62 CG PHE A 5 1.753 -6.723 1.318 1.00 10.00 C ATOM 63 CD1 PHE A 5 1.070 -7.642 0.490 1.00 10.00 C ATOM 64 CD2 PHE A 5 1.223 -6.378 2.566 1.00 10.00 C ATOM 65 CE1 PHE A 5 -0.119 -8.233 0.921 1.00 10.00 C ATOM 66 CE2 PHE A 5 0.001 -6.928 2.958 1.00 10.00 C ATOM 67 CZ PHE A 5 -0.656 -7.880 2.159 1.00 10.00 C ATOM 0 H PHE A 5 5.260 -5.416 0.196 1.00 10.00 H new ATOM 0 HA PHE A 5 4.277 -7.666 1.710 1.00 10.00 H new ATOM 0 HB2 PHE A 5 3.309 -5.292 1.585 1.00 10.00 H new ATOM 0 HB3 PHE A 5 2.904 -5.612 -0.090 1.00 10.00 H new ATOM 0 HD1 PHE A 5 1.470 -7.889 -0.482 1.00 10.00 H new ATOM 0 HD2 PHE A 5 1.751 -5.696 3.216 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -0.620 -8.960 0.299 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -0.447 -6.617 3.890 1.00 10.00 H new ATOM 0 HZ PHE A 5 -1.573 -8.336 2.502 1.00 10.00 H new ATOM 77 N LYS A 6 4.043 -7.531 -1.595 1.00 10.00 N ATOM 78 CA LYS A 6 3.863 -8.367 -2.787 1.00 10.00 C ATOM 79 C LYS A 6 4.816 -9.553 -2.759 1.00 10.00 C ATOM 80 O LYS A 6 4.499 -10.611 -3.272 1.00 10.00 O ATOM 81 CB LYS A 6 4.024 -7.510 -4.054 1.00 10.00 C ATOM 82 CG LYS A 6 5.454 -7.438 -4.639 1.00 10.00 C ATOM 83 CD LYS A 6 5.687 -8.371 -5.830 1.00 10.00 C ATOM 84 CE LYS A 6 6.428 -9.653 -5.418 1.00 10.00 C ATOM 85 NZ LYS A 6 7.529 -9.963 -6.350 1.00 10.00 N ATOM 0 H LYS A 6 4.256 -6.555 -1.801 1.00 10.00 H new ATOM 0 HA LYS A 6 2.854 -8.778 -2.795 1.00 10.00 H new ATOM 0 HB2 LYS A 6 3.357 -7.901 -4.822 1.00 10.00 H new ATOM 0 HB3 LYS A 6 3.692 -6.496 -3.829 1.00 10.00 H new ATOM 0 HG2 LYS A 6 5.658 -6.413 -4.948 1.00 10.00 H new ATOM 0 HG3 LYS A 6 6.169 -7.682 -3.854 1.00 10.00 H new ATOM 0 HD2 LYS A 6 4.729 -8.634 -6.278 1.00 10.00 H new ATOM 0 HD3 LYS A 6 6.263 -7.848 -6.593 1.00 10.00 H new ATOM 0 HE2 LYS A 6 6.825 -9.537 -4.410 1.00 10.00 H new ATOM 0 HE3 LYS A 6 5.727 -10.487 -5.391 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 8.008 -10.834 -6.044 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 7.146 -10.097 -7.307 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 8.210 -9.177 -6.357 1.00 10.00 H new ATOM 99 N GLU A 7 5.983 -9.371 -2.140 1.00 10.00 N ATOM 100 CA GLU A 7 6.967 -10.421 -1.980 1.00 10.00 C ATOM 101 C GLU A 7 6.589 -11.364 -0.871 1.00 10.00 C ATOM 102 O GLU A 7 6.771 -12.559 -1.053 1.00 10.00 O ATOM 103 CB GLU A 7 8.365 -9.850 -1.720 1.00 10.00 C ATOM 104 CG GLU A 7 9.177 -9.782 -3.016 1.00 10.00 C ATOM 105 CD GLU A 7 10.664 -9.554 -2.734 1.00 10.00 C ATOM 106 OE1 GLU A 7 10.960 -8.711 -1.860 1.00 10.00 O ATOM 107 OE2 GLU A 7 11.467 -10.203 -3.438 1.00 10.00 O ATOM 0 H GLU A 7 6.266 -8.479 -1.735 1.00 10.00 H new ATOM 0 HA GLU A 7 6.989 -10.976 -2.918 1.00 10.00 H new ATOM 0 HB2 GLU A 7 8.280 -8.854 -1.286 1.00 10.00 H new ATOM 0 HB3 GLU A 7 8.886 -10.471 -0.992 1.00 10.00 H new ATOM 0 HG2 GLU A 7 9.049 -10.709 -3.576 1.00 10.00 H new ATOM 0 HG3 GLU A 7 8.797 -8.976 -3.643 1.00 10.00 H new ATOM 114 N CYS A 8 5.999 -10.843 0.207 1.00 10.00 N ATOM 115 CA CYS A 8 5.490 -11.691 1.266 1.00 10.00 C ATOM 116 C CYS A 8 4.288 -12.479 0.798 1.00 10.00 C ATOM 117 O CYS A 8 4.248 -13.657 1.027 1.00 10.00 O ATOM 118 CB CYS A 8 5.109 -10.842 2.472 1.00 10.00 C ATOM 119 SG CYS A 8 5.461 -11.673 4.045 1.00 10.00 S ATOM 0 H CYS A 8 5.866 -9.844 0.361 1.00 10.00 H new ATOM 0 HA CYS A 8 6.275 -12.393 1.547 1.00 10.00 H new ATOM 0 HB2 CYS A 8 5.652 -9.898 2.434 1.00 10.00 H new ATOM 0 HB3 CYS A 8 4.047 -10.601 2.422 1.00 10.00 H new ATOM 124 N TYR A 9 3.346 -11.870 0.092 1.00 10.00 N ATOM 125 CA TYR A 9 2.172 -12.542 -0.443 1.00 10.00 C ATOM 126 C TYR A 9 2.537 -13.632 -1.439 1.00 10.00 C ATOM 127 O TYR A 9 2.108 -14.768 -1.291 1.00 10.00 O ATOM 128 CB TYR A 9 1.327 -11.484 -1.144 1.00 10.00 C ATOM 129 CG TYR A 9 -0.083 -11.920 -1.402 1.00 10.00 C ATOM 130 CD1 TYR A 9 -0.416 -12.650 -2.564 1.00 10.00 C ATOM 131 CD2 TYR A 9 -1.071 -11.554 -0.472 1.00 10.00 C ATOM 132 CE1 TYR A 9 -1.762 -12.980 -2.809 1.00 10.00 C ATOM 133 CE2 TYR A 9 -2.404 -11.874 -0.744 1.00 10.00 C ATOM 134 CZ TYR A 9 -2.760 -12.583 -1.890 1.00 10.00 C ATOM 135 OH TYR A 9 -4.064 -12.883 -2.065 1.00 10.00 O ATOM 0 H TYR A 9 3.378 -10.875 -0.129 1.00 10.00 H new ATOM 0 HA TYR A 9 1.633 -13.022 0.374 1.00 10.00 H new ATOM 0 HB2 TYR A 9 1.314 -10.579 -0.536 1.00 10.00 H new ATOM 0 HB3 TYR A 9 1.798 -11.224 -2.092 1.00 10.00 H new ATOM 0 HD1 TYR A 9 0.355 -12.952 -3.258 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -0.805 -11.035 0.437 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -2.031 -13.534 -3.696 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -3.174 -11.566 -0.052 1.00 10.00 H new ATOM 0 HH TYR A 9 -4.586 -12.519 -1.320 1.00 10.00 H new ATOM 145 N ASP A 10 3.346 -13.292 -2.446 1.00 10.00 N ATOM 146 CA ASP A 10 3.788 -14.238 -3.474 1.00 10.00 C ATOM 147 C ASP A 10 4.562 -15.386 -2.830 1.00 10.00 C ATOM 148 O ASP A 10 4.248 -16.568 -3.002 1.00 10.00 O ATOM 149 CB ASP A 10 4.690 -13.515 -4.490 1.00 10.00 C ATOM 150 CG ASP A 10 4.649 -14.137 -5.879 1.00 10.00 C ATOM 151 OD1 ASP A 10 5.294 -15.191 -6.067 1.00 10.00 O ATOM 152 OD2 ASP A 10 3.989 -13.512 -6.737 1.00 10.00 O ATOM 0 H ASP A 10 3.714 -12.349 -2.572 1.00 10.00 H new ATOM 0 HA ASP A 10 2.914 -14.640 -3.986 1.00 10.00 H new ATOM 0 HB2 ASP A 10 4.385 -12.471 -4.558 1.00 10.00 H new ATOM 0 HB3 ASP A 10 5.717 -13.524 -4.125 1.00 10.00 H new ATOM 157 N THR A 11 5.555 -15.019 -2.022 1.00 10.00 N ATOM 158 CA THR A 11 6.437 -15.968 -1.345 1.00 10.00 C ATOM 159 C THR A 11 5.674 -16.787 -0.324 1.00 10.00 C ATOM 160 O THR A 11 5.795 -18.013 -0.334 1.00 10.00 O ATOM 161 CB THR A 11 7.608 -15.251 -0.679 1.00 10.00 C ATOM 162 OG1 THR A 11 8.278 -14.546 -1.693 1.00 10.00 O ATOM 163 CG2 THR A 11 8.639 -16.160 -0.031 1.00 10.00 C ATOM 0 H THR A 11 5.772 -14.044 -1.817 1.00 10.00 H new ATOM 0 HA THR A 11 6.834 -16.644 -2.102 1.00 10.00 H new ATOM 0 HB THR A 11 7.186 -14.636 0.116 1.00 10.00 H new ATOM 0 HG1 THR A 11 7.911 -13.640 -1.758 1.00 10.00 H new ATOM 0 HG21 THR A 11 9.429 -15.555 0.414 1.00 10.00 H new ATOM 0 HG22 THR A 11 8.160 -16.758 0.744 1.00 10.00 H new ATOM 0 HG23 THR A 11 9.068 -16.820 -0.785 1.00 10.00 H new ATOM 171 N CYS A 12 4.848 -16.135 0.502 1.00 10.00 N ATOM 172 CA CYS A 12 3.943 -16.792 1.443 1.00 10.00 C ATOM 173 C CYS A 12 3.079 -17.765 0.672 1.00 10.00 C ATOM 174 O CYS A 12 2.991 -18.913 1.053 1.00 10.00 O ATOM 175 CB CYS A 12 3.084 -15.800 2.254 1.00 10.00 C ATOM 176 SG CYS A 12 2.102 -16.510 3.598 1.00 10.00 S ATOM 0 H CYS A 12 4.791 -15.117 0.533 1.00 10.00 H new ATOM 0 HA CYS A 12 4.543 -17.322 2.183 1.00 10.00 H new ATOM 0 HB2 CYS A 12 3.743 -15.040 2.675 1.00 10.00 H new ATOM 0 HB3 CYS A 12 2.408 -15.291 1.567 1.00 10.00 H new ATOM 0 HG CYS A 12 0.872 -16.659 3.205 1.00 10.00 H new ATOM 181 N HIS A 13 2.530 -17.378 -0.488 1.00 10.00 N ATOM 182 CA HIS A 13 1.756 -18.283 -1.336 1.00 10.00 C ATOM 183 C HIS A 13 2.532 -19.526 -1.717 1.00 10.00 C ATOM 184 O HIS A 13 1.935 -20.594 -1.765 1.00 10.00 O ATOM 185 CB HIS A 13 1.296 -17.585 -2.611 1.00 10.00 C ATOM 186 CG HIS A 13 -0.022 -18.077 -3.109 1.00 10.00 C ATOM 187 ND1 HIS A 13 -0.258 -18.469 -4.404 1.00 10.00 N ATOM 188 CD2 HIS A 13 -1.191 -18.121 -2.403 1.00 10.00 C ATOM 189 CE1 HIS A 13 -1.556 -18.785 -4.475 1.00 10.00 C ATOM 190 NE2 HIS A 13 -2.143 -18.590 -3.282 1.00 10.00 N ATOM 0 H HIS A 13 2.612 -16.432 -0.860 1.00 10.00 H new ATOM 0 HA HIS A 13 0.892 -18.582 -0.743 1.00 10.00 H new ATOM 0 HB2 HIS A 13 1.230 -16.513 -2.427 1.00 10.00 H new ATOM 0 HB3 HIS A 13 2.047 -17.729 -3.388 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.338 -17.845 -1.369 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -2.058 -19.144 -5.361 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -3.125 -18.760 -3.064 1.00 10.00 H new ATOM 199 N LYS A 14 3.827 -19.375 -2.016 1.00 10.00 N ATOM 200 CA LYS A 14 4.718 -20.502 -2.274 1.00 10.00 C ATOM 201 C LYS A 14 4.724 -21.452 -1.094 1.00 10.00 C ATOM 202 O LYS A 14 4.174 -22.518 -1.264 1.00 10.00 O ATOM 203 CB LYS A 14 6.129 -20.031 -2.628 1.00 10.00 C ATOM 204 CG LYS A 14 6.744 -20.986 -3.652 1.00 10.00 C ATOM 205 CD LYS A 14 8.261 -20.806 -3.664 1.00 10.00 C ATOM 206 CE LYS A 14 8.892 -21.799 -4.641 1.00 10.00 C ATOM 207 NZ LYS A 14 9.794 -22.738 -3.933 1.00 10.00 N ATOM 0 H LYS A 14 4.283 -18.465 -2.085 1.00 10.00 H new ATOM 0 HA LYS A 14 4.339 -21.044 -3.141 1.00 10.00 H new ATOM 0 HB2 LYS A 14 6.095 -19.019 -3.033 1.00 10.00 H new ATOM 0 HB3 LYS A 14 6.748 -19.995 -1.731 1.00 10.00 H new ATOM 0 HG2 LYS A 14 6.491 -22.017 -3.403 1.00 10.00 H new ATOM 0 HG3 LYS A 14 6.335 -20.788 -4.643 1.00 10.00 H new ATOM 0 HD2 LYS A 14 8.513 -19.786 -3.954 1.00 10.00 H new ATOM 0 HD3 LYS A 14 8.663 -20.961 -2.663 1.00 10.00 H new ATOM 0 HE2 LYS A 14 8.109 -22.358 -5.154 1.00 10.00 H new ATOM 0 HE3 LYS A 14 9.451 -21.258 -5.405 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 10.210 -23.402 -4.617 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 10.553 -22.203 -3.464 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 9.253 -23.269 -3.221 1.00 10.00 H new ATOM 221 N GLU A 15 5.278 -21.071 0.059 1.00 10.00 N ATOM 222 CA GLU A 15 5.266 -21.909 1.280 1.00 10.00 C ATOM 223 C GLU A 15 3.841 -22.323 1.731 1.00 10.00 C ATOM 224 O GLU A 15 3.599 -23.389 2.298 1.00 10.00 O ATOM 225 CB GLU A 15 6.000 -21.160 2.400 1.00 10.00 C ATOM 226 CG GLU A 15 6.167 -22.039 3.658 1.00 10.00 C ATOM 227 CD GLU A 15 5.537 -21.419 4.916 1.00 10.00 C ATOM 228 OE1 GLU A 15 4.439 -20.828 4.792 1.00 10.00 O ATOM 229 OE2 GLU A 15 6.158 -21.569 5.995 1.00 10.00 O ATOM 0 H GLU A 15 5.750 -20.175 0.182 1.00 10.00 H new ATOM 0 HA GLU A 15 5.779 -22.842 1.047 1.00 10.00 H new ATOM 0 HB2 GLU A 15 6.980 -20.843 2.044 1.00 10.00 H new ATOM 0 HB3 GLU A 15 5.447 -20.257 2.658 1.00 10.00 H new ATOM 0 HG2 GLU A 15 5.715 -23.014 3.475 1.00 10.00 H new ATOM 0 HG3 GLU A 15 7.229 -22.209 3.837 1.00 10.00 H new ATOM 236 N CYS A 16 2.850 -21.507 1.393 1.00 10.00 N ATOM 237 CA CYS A 16 1.463 -21.757 1.717 1.00 10.00 C ATOM 238 C CYS A 16 0.945 -22.909 0.865 1.00 10.00 C ATOM 239 O CYS A 16 0.662 -24.000 1.347 1.00 10.00 O ATOM 240 CB CYS A 16 0.611 -20.500 1.505 1.00 10.00 C ATOM 241 SG CYS A 16 -1.125 -20.672 2.004 1.00 10.00 S ATOM 0 H CYS A 16 2.997 -20.639 0.877 1.00 10.00 H new ATOM 0 HA CYS A 16 1.390 -22.027 2.770 1.00 10.00 H new ATOM 0 HB2 CYS A 16 1.056 -19.677 2.064 1.00 10.00 H new ATOM 0 HB3 CYS A 16 0.647 -20.226 0.451 1.00 10.00 H new ATOM 246 N SER A 17 0.785 -22.657 -0.437 1.00 10.00 N ATOM 247 CA SER A 17 0.345 -23.676 -1.392 1.00 10.00 C ATOM 248 C SER A 17 1.305 -24.868 -1.417 1.00 10.00 C ATOM 249 O SER A 17 0.879 -25.970 -1.752 1.00 10.00 O ATOM 250 CB SER A 17 0.259 -23.094 -2.805 1.00 10.00 C ATOM 251 OG SER A 17 -1.030 -23.241 -3.372 1.00 10.00 O ATOM 0 H SER A 17 0.956 -21.744 -0.857 1.00 10.00 H new ATOM 0 HA SER A 17 -0.640 -24.012 -1.067 1.00 10.00 H new ATOM 0 HB2 SER A 17 0.522 -22.037 -2.776 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.992 -23.587 -3.443 1.00 10.00 H new ATOM 0 HG SER A 17 -1.037 -22.854 -4.272 1.00 10.00 H new ATOM 257 N ASP A 18 2.572 -24.660 -1.036 1.00 10.00 N ATOM 258 CA ASP A 18 3.593 -25.707 -0.864 1.00 10.00 C ATOM 259 C ASP A 18 3.140 -26.743 0.147 1.00 10.00 C ATOM 260 O ASP A 18 3.324 -27.939 -0.076 1.00 10.00 O ATOM 261 CB ASP A 18 4.926 -25.121 -0.374 1.00 10.00 C ATOM 262 CG ASP A 18 5.862 -26.127 0.304 1.00 10.00 C ATOM 263 OD1 ASP A 18 6.624 -26.781 -0.444 1.00 10.00 O ATOM 264 OD2 ASP A 18 5.850 -26.174 1.553 1.00 10.00 O ATOM 0 H ASP A 18 2.929 -23.727 -0.831 1.00 10.00 H new ATOM 0 HA ASP A 18 3.733 -26.168 -1.842 1.00 10.00 H new ATOM 0 HB2 ASP A 18 5.446 -24.678 -1.224 1.00 10.00 H new ATOM 0 HB3 ASP A 18 4.715 -24.313 0.327 1.00 10.00 H new ATOM 269 N LYS A 19 2.458 -26.304 1.214 1.00 10.00 N ATOM 270 CA LYS A 19 1.884 -27.209 2.189 1.00 10.00 C ATOM 271 C LYS A 19 0.819 -28.129 1.584 1.00 10.00 C ATOM 272 O LYS A 19 0.395 -29.086 2.235 1.00 10.00 O ATOM 273 CB LYS A 19 1.360 -26.398 3.382 1.00 10.00 C ATOM 274 CG LYS A 19 2.262 -26.475 4.609 1.00 10.00 C ATOM 275 CD LYS A 19 1.530 -27.225 5.725 1.00 10.00 C ATOM 276 CE LYS A 19 2.300 -27.046 7.026 1.00 10.00 C ATOM 277 NZ LYS A 19 1.823 -28.006 8.045 1.00 10.00 N ATOM 0 H LYS A 19 2.296 -25.317 1.414 1.00 10.00 H new ATOM 0 HA LYS A 19 2.665 -27.882 2.543 1.00 10.00 H new ATOM 0 HB2 LYS A 19 1.253 -25.355 3.084 1.00 10.00 H new ATOM 0 HB3 LYS A 19 0.366 -26.757 3.648 1.00 10.00 H new ATOM 0 HG2 LYS A 19 3.192 -26.986 4.360 1.00 10.00 H new ATOM 0 HG3 LYS A 19 2.529 -25.472 4.943 1.00 10.00 H new ATOM 0 HD2 LYS A 19 0.515 -26.844 5.832 1.00 10.00 H new ATOM 0 HD3 LYS A 19 1.449 -28.283 5.478 1.00 10.00 H new ATOM 0 HE2 LYS A 19 3.365 -27.194 6.849 1.00 10.00 H new ATOM 0 HE3 LYS A 19 2.176 -26.027 7.392 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 2.358 -27.871 8.926 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 0.811 -27.846 8.226 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 1.964 -28.977 7.700 1.00 10.00 H new ATOM 291 N GLY A 20 0.412 -27.854 0.341 1.00 10.00 N ATOM 292 CA GLY A 20 -0.548 -28.628 -0.439 1.00 10.00 C ATOM 293 C GLY A 20 -1.959 -28.074 -0.273 1.00 10.00 C ATOM 294 O GLY A 20 -2.948 -28.791 -0.439 1.00 10.00 O ATOM 0 H GLY A 20 0.763 -27.044 -0.170 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -0.267 -28.608 -1.492 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -0.523 -29.671 -0.122 1.00 10.00 H new ATOM 298 N ASN A 21 -2.057 -26.803 0.132 1.00 10.00 N ATOM 299 CA ASN A 21 -3.318 -26.139 0.374 1.00 10.00 C ATOM 300 C ASN A 21 -3.954 -25.714 -0.960 1.00 10.00 C ATOM 301 O ASN A 21 -3.388 -25.818 -2.052 1.00 10.00 O ATOM 302 CB ASN A 21 -3.151 -24.938 1.321 1.00 10.00 C ATOM 303 CG ASN A 21 -2.072 -25.029 2.383 1.00 10.00 C ATOM 304 OD1 ASN A 21 -1.649 -26.091 2.780 1.00 10.00 O ATOM 305 ND2 ASN A 21 -1.662 -23.911 2.938 1.00 10.00 N ATOM 0 H ASN A 21 -1.245 -26.209 0.300 1.00 10.00 H new ATOM 0 HA ASN A 21 -3.987 -26.844 0.868 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -2.951 -24.056 0.713 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -4.104 -24.770 1.823 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -0.988 -23.939 3.703 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -2.018 -23.015 2.604 1.00 10.00 H new ATOM 312 N GLY A 22 -5.148 -25.134 -0.869 1.00 10.00 N ATOM 313 CA GLY A 22 -5.793 -24.620 -2.070 1.00 10.00 C ATOM 314 C GLY A 22 -5.259 -23.240 -2.397 1.00 10.00 C ATOM 315 O GLY A 22 -5.305 -22.375 -1.534 1.00 10.00 O ATOM 0 H GLY A 22 -5.674 -25.011 -0.004 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -5.613 -25.296 -2.906 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -6.872 -24.575 -1.922 1.00 10.00 H new ATOM 319 N PHE A 23 -4.826 -23.020 -3.643 1.00 10.00 N ATOM 320 CA PHE A 23 -4.338 -21.727 -4.142 1.00 10.00 C ATOM 321 C PHE A 23 -5.157 -20.557 -3.600 1.00 10.00 C ATOM 322 O PHE A 23 -4.631 -19.689 -2.914 1.00 10.00 O ATOM 323 CB PHE A 23 -4.413 -21.733 -5.676 1.00 10.00 C ATOM 324 CG PHE A 23 -3.840 -20.502 -6.364 1.00 10.00 C ATOM 325 CD1 PHE A 23 -4.426 -19.221 -6.207 1.00 10.00 C ATOM 326 CD2 PHE A 23 -2.691 -20.644 -7.165 1.00 10.00 C ATOM 327 CE1 PHE A 23 -3.849 -18.095 -6.806 1.00 10.00 C ATOM 328 CE2 PHE A 23 -2.133 -19.516 -7.794 1.00 10.00 C ATOM 329 CZ PHE A 23 -2.710 -18.246 -7.610 1.00 10.00 C ATOM 0 H PHE A 23 -4.804 -23.754 -4.351 1.00 10.00 H new ATOM 0 HA PHE A 23 -3.311 -21.595 -3.801 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -3.886 -22.613 -6.045 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -5.457 -21.840 -5.971 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -5.326 -19.113 -5.620 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -2.239 -21.616 -7.296 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -4.278 -17.116 -6.650 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -1.260 -19.625 -8.420 1.00 10.00 H new ATOM 0 HZ PHE A 23 -2.273 -17.383 -8.090 1.00 10.00 H new ATOM 339 N THR A 24 -6.445 -20.524 -3.932 1.00 10.00 N ATOM 340 CA THR A 24 -7.375 -19.465 -3.524 1.00 10.00 C ATOM 341 C THR A 24 -7.356 -19.267 -2.014 1.00 10.00 C ATOM 342 O THR A 24 -7.059 -18.187 -1.512 1.00 10.00 O ATOM 343 CB THR A 24 -8.790 -19.788 -4.039 1.00 10.00 C ATOM 344 OG1 THR A 24 -8.952 -19.089 -5.246 1.00 10.00 O ATOM 345 CG2 THR A 24 -9.915 -19.364 -3.090 1.00 10.00 C ATOM 0 H THR A 24 -6.884 -21.246 -4.504 1.00 10.00 H new ATOM 0 HA THR A 24 -7.055 -18.523 -3.969 1.00 10.00 H new ATOM 0 HB THR A 24 -8.866 -20.870 -4.143 1.00 10.00 H new ATOM 0 HG1 THR A 24 -9.844 -19.269 -5.611 1.00 10.00 H new ATOM 0 HG21 THR A 24 -10.878 -19.627 -3.527 1.00 10.00 H new ATOM 0 HG22 THR A 24 -9.798 -19.876 -2.135 1.00 10.00 H new ATOM 0 HG23 THR A 24 -9.871 -18.286 -2.932 1.00 10.00 H new ATOM 353 N PHE A 25 -7.675 -20.336 -1.281 1.00 10.00 N ATOM 354 CA PHE A 25 -7.653 -20.306 0.174 1.00 10.00 C ATOM 355 C PHE A 25 -6.320 -19.808 0.717 1.00 10.00 C ATOM 356 O PHE A 25 -6.287 -19.026 1.662 1.00 10.00 O ATOM 357 CB PHE A 25 -7.914 -21.724 0.667 1.00 10.00 C ATOM 358 CG PHE A 25 -7.666 -21.901 2.146 1.00 10.00 C ATOM 359 CD1 PHE A 25 -8.636 -21.479 3.068 1.00 10.00 C ATOM 360 CD2 PHE A 25 -6.446 -22.443 2.592 1.00 10.00 C ATOM 361 CE1 PHE A 25 -8.405 -21.636 4.443 1.00 10.00 C ATOM 362 CE2 PHE A 25 -6.215 -22.603 3.967 1.00 10.00 C ATOM 363 CZ PHE A 25 -7.199 -22.206 4.888 1.00 10.00 C ATOM 0 H PHE A 25 -7.952 -21.234 -1.678 1.00 10.00 H new ATOM 0 HA PHE A 25 -8.417 -19.614 0.528 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -8.946 -21.994 0.445 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -7.278 -22.415 0.114 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -9.557 -21.035 2.720 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -5.690 -22.735 1.878 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -9.151 -21.320 5.157 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -5.286 -23.029 4.315 1.00 10.00 H new ATOM 0 HZ PHE A 25 -7.028 -22.340 5.946 1.00 10.00 H new ATOM 373 N CYS A 26 -5.235 -20.246 0.081 1.00 10.00 N ATOM 374 CA CYS A 26 -3.893 -19.838 0.388 1.00 10.00 C ATOM 375 C CYS A 26 -3.726 -18.351 0.195 1.00 10.00 C ATOM 376 O CYS A 26 -3.038 -17.741 0.984 1.00 10.00 O ATOM 377 CB CYS A 26 -2.873 -20.570 -0.491 1.00 10.00 C ATOM 378 SG CYS A 26 -1.967 -21.762 0.486 1.00 10.00 S ATOM 0 H CYS A 26 -5.283 -20.917 -0.686 1.00 10.00 H new ATOM 0 HA CYS A 26 -3.712 -20.093 1.432 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -3.383 -21.073 -1.312 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -2.183 -19.853 -0.936 1.00 10.00 H new ATOM 383 N GLU A 27 -4.342 -17.789 -0.845 1.00 10.00 N ATOM 384 CA GLU A 27 -4.384 -16.356 -1.073 1.00 10.00 C ATOM 385 C GLU A 27 -5.105 -15.652 0.058 1.00 10.00 C ATOM 386 O GLU A 27 -4.446 -14.927 0.778 1.00 10.00 O ATOM 387 CB GLU A 27 -5.078 -16.024 -2.406 1.00 10.00 C ATOM 388 CG GLU A 27 -4.080 -15.451 -3.401 1.00 10.00 C ATOM 389 CD GLU A 27 -4.713 -14.441 -4.382 1.00 10.00 C ATOM 390 OE1 GLU A 27 -5.832 -13.944 -4.119 1.00 10.00 O ATOM 391 OE2 GLU A 27 -4.091 -14.291 -5.456 1.00 10.00 O ATOM 0 H GLU A 27 -4.831 -18.329 -1.559 1.00 10.00 H new ATOM 0 HA GLU A 27 -3.353 -16.004 -1.116 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -5.535 -16.924 -2.818 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -5.882 -15.308 -2.235 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -3.273 -14.962 -2.856 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -3.632 -16.267 -3.968 1.00 10.00 H new ATOM 398 N MET A 28 -6.412 -15.882 0.247 1.00 10.00 N ATOM 399 CA MET A 28 -7.199 -15.236 1.312 1.00 10.00 C ATOM 400 C MET A 28 -6.530 -15.332 2.690 1.00 10.00 C ATOM 401 O MET A 28 -6.770 -14.537 3.599 1.00 10.00 O ATOM 402 CB MET A 28 -8.561 -15.925 1.406 1.00 10.00 C ATOM 403 CG MET A 28 -9.577 -15.069 2.163 1.00 10.00 C ATOM 404 SD MET A 28 -10.811 -14.374 1.041 1.00 10.00 S ATOM 405 CE MET A 28 -12.303 -14.589 2.027 1.00 10.00 C ATOM 0 H MET A 28 -6.955 -16.521 -0.333 1.00 10.00 H new ATOM 0 HA MET A 28 -7.287 -14.182 1.050 1.00 10.00 H new ATOM 0 HB2 MET A 28 -8.934 -16.131 0.403 1.00 10.00 H new ATOM 0 HB3 MET A 28 -8.449 -16.886 1.908 1.00 10.00 H new ATOM 0 HG2 MET A 28 -10.072 -15.674 2.923 1.00 10.00 H new ATOM 0 HG3 MET A 28 -9.061 -14.263 2.684 1.00 10.00 H new ATOM 0 HE1 MET A 28 -13.162 -14.208 1.475 1.00 10.00 H new ATOM 0 HE2 MET A 28 -12.449 -15.648 2.240 1.00 10.00 H new ATOM 0 HE3 MET A 28 -12.202 -14.041 2.964 1.00 10.00 H new ATOM 415 N LYS A 29 -5.696 -16.363 2.861 1.00 10.00 N ATOM 416 CA LYS A 29 -4.894 -16.571 4.049 1.00 10.00 C ATOM 417 C LYS A 29 -3.606 -15.774 4.022 1.00 10.00 C ATOM 418 O LYS A 29 -3.477 -14.916 4.874 1.00 10.00 O ATOM 419 CB LYS A 29 -4.623 -18.053 4.254 1.00 10.00 C ATOM 420 CG LYS A 29 -4.415 -18.318 5.748 1.00 10.00 C ATOM 421 CD LYS A 29 -5.749 -18.737 6.375 1.00 10.00 C ATOM 422 CE LYS A 29 -5.508 -19.300 7.771 1.00 10.00 C ATOM 423 NZ LYS A 29 -6.777 -19.779 8.363 1.00 10.00 N ATOM 0 H LYS A 29 -5.564 -17.087 2.155 1.00 10.00 H new ATOM 0 HA LYS A 29 -5.468 -16.202 4.899 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -5.459 -18.644 3.879 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -3.740 -18.356 3.691 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -3.670 -19.101 5.891 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -4.034 -17.423 6.239 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -6.421 -17.881 6.429 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -6.236 -19.485 5.750 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -4.791 -20.120 7.720 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -5.069 -18.532 8.408 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -6.595 -20.159 9.314 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -7.449 -18.988 8.429 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -7.180 -20.527 7.763 1.00 10.00 H new ATOM 437 N CYS A 30 -2.703 -16.046 3.078 1.00 10.00 N ATOM 438 CA CYS A 30 -1.466 -15.303 2.831 1.00 10.00 C ATOM 439 C CYS A 30 -1.688 -13.785 2.811 1.00 10.00 C ATOM 440 O CYS A 30 -0.781 -13.017 3.127 1.00 10.00 O ATOM 441 CB CYS A 30 -0.878 -15.714 1.473 1.00 10.00 C ATOM 442 SG CYS A 30 -0.105 -17.331 1.410 1.00 10.00 S ATOM 0 H CYS A 30 -2.820 -16.828 2.434 1.00 10.00 H new ATOM 0 HA CYS A 30 -0.786 -15.543 3.648 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -1.675 -15.685 0.730 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -0.140 -14.968 1.178 1.00 10.00 H new ATOM 0 HG CYS A 30 1.133 -17.235 1.794 1.00 10.00 H new ATOM 447 N ASP A 31 -2.903 -13.379 2.421 1.00 10.00 N ATOM 448 CA ASP A 31 -3.385 -12.006 2.440 1.00 10.00 C ATOM 449 C ASP A 31 -3.354 -11.481 3.852 1.00 10.00 C ATOM 450 O ASP A 31 -2.566 -10.606 4.160 1.00 10.00 O ATOM 451 CB ASP A 31 -4.825 -11.909 1.880 1.00 10.00 C ATOM 452 CG ASP A 31 -5.097 -10.560 1.215 1.00 10.00 C ATOM 453 OD1 ASP A 31 -4.691 -9.522 1.783 1.00 10.00 O ATOM 454 OD2 ASP A 31 -5.684 -10.609 0.113 1.00 10.00 O ATOM 0 H ASP A 31 -3.602 -14.033 2.069 1.00 10.00 H new ATOM 0 HA ASP A 31 -2.733 -11.406 1.806 1.00 10.00 H new ATOM 0 HB2 ASP A 31 -4.986 -12.708 1.156 1.00 10.00 H new ATOM 0 HB3 ASP A 31 -5.539 -12.064 2.689 1.00 10.00 H new ATOM 459 N THR A 32 -4.161 -12.087 4.724 1.00 10.00 N ATOM 460 CA THR A 32 -4.226 -11.719 6.139 1.00 10.00 C ATOM 461 C THR A 32 -2.951 -12.103 6.896 1.00 10.00 C ATOM 462 O THR A 32 -2.659 -11.522 7.936 1.00 10.00 O ATOM 463 CB THR A 32 -5.479 -12.342 6.771 1.00 10.00 C ATOM 464 OG1 THR A 32 -6.559 -11.452 6.577 1.00 10.00 O ATOM 465 CG2 THR A 32 -5.403 -12.585 8.278 1.00 10.00 C ATOM 0 H THR A 32 -4.789 -12.849 4.468 1.00 10.00 H new ATOM 0 HA THR A 32 -4.299 -10.634 6.212 1.00 10.00 H new ATOM 0 HB THR A 32 -5.591 -13.312 6.287 1.00 10.00 H new ATOM 0 HG1 THR A 32 -7.371 -11.832 6.972 1.00 10.00 H new ATOM 0 HG21 THR A 32 -6.338 -13.027 8.623 1.00 10.00 H new ATOM 0 HG22 THR A 32 -4.579 -13.264 8.496 1.00 10.00 H new ATOM 0 HG23 THR A 32 -5.238 -11.638 8.791 1.00 10.00 H new ATOM 473 N ASP A 33 -2.216 -13.112 6.418 1.00 10.00 N ATOM 474 CA ASP A 33 -0.954 -13.567 6.997 1.00 10.00 C ATOM 475 C ASP A 33 0.021 -12.390 7.093 1.00 10.00 C ATOM 476 O ASP A 33 0.288 -11.838 8.165 1.00 10.00 O ATOM 477 CB ASP A 33 -0.357 -14.698 6.139 1.00 10.00 C ATOM 478 CG ASP A 33 1.043 -15.117 6.593 1.00 10.00 C ATOM 479 OD1 ASP A 33 2.014 -14.448 6.172 1.00 10.00 O ATOM 480 OD2 ASP A 33 1.101 -16.104 7.357 1.00 10.00 O ATOM 0 H ASP A 33 -2.493 -13.648 5.595 1.00 10.00 H new ATOM 0 HA ASP A 33 -1.135 -13.956 7.999 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -1.019 -15.563 6.176 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -0.314 -14.374 5.099 1.00 10.00 H new ATOM 485 N CYS A 34 0.538 -11.986 5.934 1.00 10.00 N ATOM 486 CA CYS A 34 1.500 -10.910 5.860 1.00 10.00 C ATOM 487 C CYS A 34 0.744 -9.631 5.532 1.00 10.00 C ATOM 488 O CYS A 34 0.741 -9.186 4.391 1.00 10.00 O ATOM 489 CB CYS A 34 2.601 -11.233 4.839 1.00 10.00 C ATOM 490 SG CYS A 34 4.252 -10.689 5.358 1.00 10.00 S ATOM 0 H CYS A 34 0.299 -12.397 5.032 1.00 10.00 H new ATOM 0 HA CYS A 34 2.012 -10.779 6.813 1.00 10.00 H new ATOM 0 HB2 CYS A 34 2.620 -12.309 4.665 1.00 10.00 H new ATOM 0 HB3 CYS A 34 2.354 -10.761 3.888 1.00 10.00 H new