USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 357 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 2 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.049) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0069 USER MOD Single : A 16 ASN : amide:sc= -0.348 X(o=-0.35,f=-0.73) USER MOD Single : A 22 MET CE :methyl 172:sc= 0 (180deg=-0.0677) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.2 K(o=-1.2,f=-3.9!) USER MOD Single : A 30 SER OG : rot 51:sc= 0.0317 USER MOD Single : A 32 TYR OH : rot -88:sc= 0.245 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.708 K(o=0.71,f=-0.26) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 92:sc= 0.844 USER MOD Single : A 48 ASN : amide:sc= 0.323 X(o=0.32,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.059 -11.460 -11.033 1.00 0.00 N ATOM 15 CA HIS A 2 -10.829 -11.030 -9.662 1.00 0.00 C ATOM 16 C HIS A 2 -9.408 -10.473 -9.519 1.00 0.00 C ATOM 17 O HIS A 2 -8.733 -10.218 -10.517 1.00 0.00 O ATOM 18 CB HIS A 2 -11.100 -12.194 -8.691 1.00 0.00 C ATOM 19 CG HIS A 2 -9.998 -13.220 -8.656 1.00 0.00 C ATOM 20 ND1 HIS A 2 -9.845 -14.198 -9.626 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.971 -13.421 -7.767 1.00 0.00 C ATOM 22 CE1 HIS A 2 -8.762 -14.920 -9.290 1.00 0.00 C ATOM 23 NE2 HIS A 2 -8.185 -14.499 -8.162 1.00 0.00 N ATOM 0 HA HIS A 2 -11.521 -10.227 -9.407 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -11.243 -11.793 -7.688 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -12.032 -12.683 -8.975 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -8.797 -12.825 -6.883 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -8.397 -15.753 -9.872 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.360 -14.879 -7.698 1.00 0.00 H new ATOM 31 N LEU A 3 -8.965 -10.303 -8.269 1.00 0.00 N ATOM 32 CA LEU A 3 -7.700 -9.697 -7.891 1.00 0.00 C ATOM 33 C LEU A 3 -6.596 -10.746 -7.821 1.00 0.00 C ATOM 34 O LEU A 3 -6.577 -11.564 -6.902 1.00 0.00 O ATOM 35 CB LEU A 3 -7.863 -9.072 -6.501 1.00 0.00 C ATOM 36 CG LEU A 3 -8.791 -7.854 -6.487 1.00 0.00 C ATOM 37 CD1 LEU A 3 -9.093 -7.516 -5.025 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.124 -6.662 -7.182 1.00 0.00 C ATOM 0 H LEU A 3 -9.511 -10.601 -7.460 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.428 -8.948 -8.635 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.253 -9.825 -5.816 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.883 -8.777 -6.126 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.713 -8.076 -7.025 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.754 -6.650 -4.981 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.578 -8.367 -4.547 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.163 -7.289 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.798 -5.806 -7.162 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.200 -6.408 -6.663 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.899 -6.923 -8.216 1.00 0.00 H new ATOM 50 N VAL A 4 -5.663 -10.701 -8.776 1.00 0.00 N ATOM 51 CA VAL A 4 -4.487 -11.561 -8.786 1.00 0.00 C ATOM 52 C VAL A 4 -3.298 -10.717 -8.344 1.00 0.00 C ATOM 53 O VAL A 4 -3.238 -9.533 -8.673 1.00 0.00 O ATOM 54 CB VAL A 4 -4.266 -12.201 -10.167 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.537 -12.918 -10.641 1.00 0.00 C ATOM 56 CG2 VAL A 4 -3.797 -11.200 -11.229 1.00 0.00 C ATOM 0 H VAL A 4 -5.707 -10.060 -9.568 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.621 -12.395 -8.097 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.463 -12.927 -10.042 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.360 -13.364 -11.620 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.801 -13.700 -9.929 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.355 -12.201 -10.712 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.660 -11.716 -12.180 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.545 -10.416 -11.346 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.852 -10.755 -10.918 1.00 0.00 H new ATOM 66 N LYS A 5 -2.362 -11.313 -7.597 1.00 0.00 N ATOM 67 CA LYS A 5 -1.193 -10.600 -7.105 1.00 0.00 C ATOM 68 C LYS A 5 -0.344 -10.138 -8.293 1.00 0.00 C ATOM 69 O LYS A 5 -0.090 -10.917 -9.210 1.00 0.00 O ATOM 70 CB LYS A 5 -0.401 -11.492 -6.142 1.00 0.00 C ATOM 71 CG LYS A 5 0.641 -10.666 -5.374 1.00 0.00 C ATOM 72 CD LYS A 5 1.398 -11.498 -4.333 1.00 0.00 C ATOM 73 CE LYS A 5 2.308 -12.543 -4.985 1.00 0.00 C ATOM 74 NZ LYS A 5 3.131 -13.235 -3.978 1.00 0.00 N ATOM 0 H LYS A 5 -2.398 -12.295 -7.322 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.500 -9.715 -6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.082 -11.972 -5.439 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.095 -12.287 -6.699 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.353 -10.238 -6.080 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.145 -9.832 -4.877 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.996 -10.837 -3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.683 -11.997 -3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.702 -13.270 -5.525 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.955 -12.060 -5.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.737 -13.937 -4.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.725 -12.542 -3.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.512 -13.715 -3.294 1.00 0.00 H new ATOM 88 N CYS A 6 0.074 -8.867 -8.278 1.00 0.00 N ATOM 89 CA CYS A 6 0.827 -8.255 -9.369 1.00 0.00 C ATOM 90 C CYS A 6 2.138 -9.002 -9.618 1.00 0.00 C ATOM 91 O CYS A 6 2.796 -9.436 -8.672 1.00 0.00 O ATOM 92 CB CYS A 6 1.128 -6.785 -9.051 1.00 0.00 C ATOM 93 SG CYS A 6 -0.326 -5.783 -8.670 1.00 0.00 S ATOM 0 H CYS A 6 -0.105 -8.232 -7.500 1.00 0.00 H new ATOM 0 HA CYS A 6 0.215 -8.313 -10.269 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.813 -6.743 -8.204 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.645 -6.342 -9.902 1.00 0.00 H new ATOM 98 N ALA A 7 2.519 -9.137 -10.894 1.00 0.00 N ATOM 99 CA ALA A 7 3.793 -9.726 -11.287 1.00 0.00 C ATOM 100 C ALA A 7 4.937 -8.833 -10.806 1.00 0.00 C ATOM 101 O ALA A 7 4.720 -7.658 -10.525 1.00 0.00 O ATOM 102 CB ALA A 7 3.835 -9.891 -12.808 1.00 0.00 C ATOM 0 H ALA A 7 1.945 -8.837 -11.682 1.00 0.00 H new ATOM 0 HA ALA A 7 3.903 -10.709 -10.830 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.788 -10.332 -13.100 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.021 -10.543 -13.126 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.725 -8.916 -13.283 1.00 0.00 H new ATOM 108 N GLU A 8 6.154 -9.380 -10.709 1.00 0.00 N ATOM 109 CA GLU A 8 7.305 -8.672 -10.162 1.00 0.00 C ATOM 110 C GLU A 8 7.635 -7.351 -10.866 1.00 0.00 C ATOM 111 O GLU A 8 8.221 -6.465 -10.249 1.00 0.00 O ATOM 112 CB GLU A 8 8.512 -9.611 -10.039 1.00 0.00 C ATOM 113 CG GLU A 8 9.068 -10.152 -11.366 1.00 0.00 C ATOM 114 CD GLU A 8 9.874 -9.132 -12.172 1.00 0.00 C ATOM 115 OE1 GLU A 8 10.555 -8.296 -11.539 1.00 0.00 O ATOM 116 OE2 GLU A 8 9.803 -9.215 -13.416 1.00 0.00 O ATOM 0 H GLU A 8 6.364 -10.331 -11.011 1.00 0.00 H new ATOM 0 HA GLU A 8 7.022 -8.358 -9.157 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.311 -9.081 -9.520 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.230 -10.457 -9.412 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.701 -11.014 -11.157 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.238 -10.506 -11.977 1.00 0.00 H new ATOM 123 N LYS A 9 7.252 -7.207 -12.139 1.00 0.00 N ATOM 124 CA LYS A 9 7.410 -5.960 -12.873 1.00 0.00 C ATOM 125 C LYS A 9 6.578 -4.850 -12.220 1.00 0.00 C ATOM 126 O LYS A 9 7.013 -3.702 -12.167 1.00 0.00 O ATOM 127 CB LYS A 9 6.965 -6.128 -14.334 1.00 0.00 C ATOM 128 CG LYS A 9 7.820 -7.110 -15.151 1.00 0.00 C ATOM 129 CD LYS A 9 7.311 -8.561 -15.187 1.00 0.00 C ATOM 130 CE LYS A 9 5.983 -8.705 -15.940 1.00 0.00 C ATOM 131 NZ LYS A 9 5.617 -10.122 -16.106 1.00 0.00 N ATOM 0 H LYS A 9 6.824 -7.955 -12.684 1.00 0.00 H new ATOM 0 HA LYS A 9 8.465 -5.688 -12.850 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.930 -6.468 -14.349 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.987 -5.154 -14.822 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.887 -6.741 -16.175 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.832 -7.108 -14.745 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.062 -9.193 -15.660 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.186 -8.923 -14.167 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.195 -8.184 -15.396 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.063 -8.230 -16.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.715 -10.190 -16.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.359 -10.611 -16.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.518 -10.567 -15.171 1.00 0.00 H new ATOM 145 N GLU A 10 5.381 -5.207 -11.736 1.00 0.00 N ATOM 146 CA GLU A 10 4.396 -4.292 -11.182 1.00 0.00 C ATOM 147 C GLU A 10 4.178 -4.448 -9.676 1.00 0.00 C ATOM 148 O GLU A 10 3.363 -3.706 -9.133 1.00 0.00 O ATOM 149 CB GLU A 10 3.065 -4.490 -11.919 1.00 0.00 C ATOM 150 CG GLU A 10 3.185 -4.307 -13.439 1.00 0.00 C ATOM 151 CD GLU A 10 3.773 -2.950 -13.816 1.00 0.00 C ATOM 152 OE1 GLU A 10 3.176 -1.934 -13.398 1.00 0.00 O ATOM 153 OE2 GLU A 10 4.811 -2.953 -14.513 1.00 0.00 O ATOM 0 H GLU A 10 5.069 -6.178 -11.723 1.00 0.00 H new ATOM 0 HA GLU A 10 4.786 -3.284 -11.326 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.685 -5.490 -11.708 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.333 -3.782 -11.531 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.812 -5.099 -13.849 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.200 -4.412 -13.894 1.00 0.00 H new ATOM 160 N LYS A 11 4.873 -5.357 -8.973 1.00 0.00 N ATOM 161 CA LYS A 11 4.736 -5.427 -7.520 1.00 0.00 C ATOM 162 C LYS A 11 5.163 -4.106 -6.866 1.00 0.00 C ATOM 163 O LYS A 11 4.681 -3.759 -5.789 1.00 0.00 O ATOM 164 CB LYS A 11 5.454 -6.651 -6.927 1.00 0.00 C ATOM 165 CG LYS A 11 6.983 -6.531 -6.833 1.00 0.00 C ATOM 166 CD LYS A 11 7.583 -7.594 -5.901 1.00 0.00 C ATOM 167 CE LYS A 11 7.373 -9.039 -6.362 1.00 0.00 C ATOM 168 NZ LYS A 11 7.880 -9.993 -5.361 1.00 0.00 N ATOM 0 H LYS A 11 5.518 -6.035 -9.379 1.00 0.00 H new ATOM 0 HA LYS A 11 3.680 -5.569 -7.290 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.058 -6.836 -5.928 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.211 -7.524 -7.533 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.417 -6.633 -7.828 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.248 -5.538 -6.470 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.653 -7.410 -5.803 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.147 -7.476 -4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.312 -9.218 -6.535 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.883 -9.199 -7.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.725 -10.965 -5.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.897 -9.835 -5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.376 -9.854 -4.462 1.00 0.00 H new ATOM 182 N THR A 12 6.056 -3.369 -7.538 1.00 0.00 N ATOM 183 CA THR A 12 6.572 -2.083 -7.103 1.00 0.00 C ATOM 184 C THR A 12 5.563 -0.949 -7.307 1.00 0.00 C ATOM 185 O THR A 12 5.800 0.156 -6.823 1.00 0.00 O ATOM 186 CB THR A 12 7.863 -1.779 -7.868 1.00 0.00 C ATOM 187 OG1 THR A 12 7.631 -1.843 -9.262 1.00 0.00 O ATOM 188 CG2 THR A 12 8.978 -2.765 -7.506 1.00 0.00 C ATOM 0 H THR A 12 6.448 -3.670 -8.430 1.00 0.00 H new ATOM 0 HA THR A 12 6.768 -2.144 -6.033 1.00 0.00 H new ATOM 0 HB THR A 12 8.179 -0.775 -7.586 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.463 -1.645 -9.741 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.879 -2.518 -8.068 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.188 -2.701 -6.438 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.662 -3.778 -7.754 1.00 0.00 H new ATOM 196 N PHE A 13 4.446 -1.204 -8.008 1.00 0.00 N ATOM 197 CA PHE A 13 3.366 -0.240 -8.177 1.00 0.00 C ATOM 198 C PHE A 13 2.893 0.304 -6.825 1.00 0.00 C ATOM 199 O PHE A 13 2.441 1.443 -6.754 1.00 0.00 O ATOM 200 CB PHE A 13 2.204 -0.883 -8.944 1.00 0.00 C ATOM 201 CG PHE A 13 1.051 0.067 -9.193 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.129 1.004 -10.238 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.087 0.037 -8.365 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.124 1.976 -10.386 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.074 1.028 -8.492 1.00 0.00 C ATOM 206 CZ PHE A 13 -0.965 2.004 -9.497 1.00 0.00 C ATOM 0 H PHE A 13 4.274 -2.095 -8.474 1.00 0.00 H new ATOM 0 HA PHE A 13 3.744 0.603 -8.756 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.571 -1.256 -9.900 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.841 -1.745 -8.384 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.960 0.977 -10.927 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.201 -0.748 -7.632 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.189 2.702 -11.183 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.917 1.040 -7.817 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.717 2.774 -9.586 1.00 0.00 H new ATOM 216 N CYS A 14 3.012 -0.497 -5.759 1.00 0.00 N ATOM 217 CA CYS A 14 2.708 -0.089 -4.397 1.00 0.00 C ATOM 218 C CYS A 14 3.909 -0.416 -3.522 1.00 0.00 C ATOM 219 O CYS A 14 4.304 -1.574 -3.403 1.00 0.00 O ATOM 220 CB CYS A 14 1.415 -0.747 -3.918 1.00 0.00 C ATOM 221 SG CYS A 14 -0.059 -0.004 -4.661 1.00 0.00 S ATOM 0 H CYS A 14 3.329 -1.464 -5.829 1.00 0.00 H new ATOM 0 HA CYS A 14 2.532 0.985 -4.341 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.442 -1.810 -4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.351 -0.666 -2.833 1.00 0.00 H new ATOM 226 N VAL A 15 4.488 0.631 -2.930 1.00 0.00 N ATOM 227 CA VAL A 15 5.709 0.567 -2.144 1.00 0.00 C ATOM 228 C VAL A 15 5.394 0.422 -0.650 1.00 0.00 C ATOM 229 O VAL A 15 4.244 0.195 -0.274 1.00 0.00 O ATOM 230 CB VAL A 15 6.574 1.798 -2.474 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.954 1.826 -3.961 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.885 3.119 -2.118 1.00 0.00 C ATOM 0 H VAL A 15 4.103 1.574 -2.990 1.00 0.00 H new ATOM 0 HA VAL A 15 6.284 -0.322 -2.404 1.00 0.00 H new ATOM 0 HB VAL A 15 7.470 1.702 -1.861 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.564 2.706 -4.164 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.519 0.927 -4.209 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.049 1.864 -4.567 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.541 3.952 -2.372 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.954 3.206 -2.678 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.669 3.140 -1.050 1.00 0.00 H new ATOM 242 N ASN A 16 6.428 0.535 0.197 1.00 0.00 N ATOM 243 CA ASN A 16 6.350 0.382 1.647 1.00 0.00 C ATOM 244 C ASN A 16 5.681 -0.942 2.028 1.00 0.00 C ATOM 245 O ASN A 16 4.798 -0.985 2.884 1.00 0.00 O ATOM 246 CB ASN A 16 5.682 1.606 2.289 1.00 0.00 C ATOM 247 CG ASN A 16 6.496 2.878 2.053 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.635 2.978 2.501 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.922 3.857 1.353 1.00 0.00 N ATOM 0 H ASN A 16 7.373 0.743 -0.126 1.00 0.00 H new ATOM 0 HA ASN A 16 7.362 0.335 2.050 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.680 1.732 1.878 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.568 1.439 3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.431 4.723 1.175 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.974 3.740 0.996 1.00 0.00 H new ATOM 256 N GLY A 17 6.113 -2.025 1.371 1.00 0.00 N ATOM 257 CA GLY A 17 5.588 -3.366 1.572 1.00 0.00 C ATOM 258 C GLY A 17 4.150 -3.529 1.073 1.00 0.00 C ATOM 259 O GLY A 17 3.484 -4.484 1.470 1.00 0.00 O ATOM 0 H GLY A 17 6.854 -1.984 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.228 -4.082 1.056 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.628 -3.610 2.634 1.00 0.00 H new ATOM 263 N GLY A 18 3.658 -2.618 0.222 1.00 0.00 N ATOM 264 CA GLY A 18 2.282 -2.647 -0.237 1.00 0.00 C ATOM 265 C GLY A 18 2.027 -3.848 -1.144 1.00 0.00 C ATOM 266 O GLY A 18 2.637 -3.960 -2.206 1.00 0.00 O ATOM 0 H GLY A 18 4.208 -1.848 -0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.611 -2.687 0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.056 -1.727 -0.776 1.00 0.00 H new ATOM 270 N GLU A 19 1.129 -4.748 -0.720 1.00 0.00 N ATOM 271 CA GLU A 19 0.859 -5.994 -1.423 1.00 0.00 C ATOM 272 C GLU A 19 -0.072 -5.696 -2.599 1.00 0.00 C ATOM 273 O GLU A 19 -1.279 -5.577 -2.420 1.00 0.00 O ATOM 274 CB GLU A 19 0.262 -7.018 -0.450 1.00 0.00 C ATOM 275 CG GLU A 19 1.256 -7.360 0.669 1.00 0.00 C ATOM 276 CD GLU A 19 0.633 -8.274 1.721 1.00 0.00 C ATOM 277 OE1 GLU A 19 0.233 -9.395 1.337 1.00 0.00 O ATOM 278 OE2 GLU A 19 0.567 -7.836 2.890 1.00 0.00 O ATOM 0 H GLU A 19 0.571 -4.625 0.125 1.00 0.00 H new ATOM 0 HA GLU A 19 1.778 -6.427 -1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.656 -6.621 -0.017 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.007 -7.925 -0.991 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.133 -7.844 0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.599 -6.441 1.144 1.00 0.00 H new ATOM 285 N CYS A 20 0.506 -5.564 -3.796 1.00 0.00 N ATOM 286 CA CYS A 20 -0.180 -5.174 -5.020 1.00 0.00 C ATOM 287 C CYS A 20 -0.990 -6.312 -5.637 1.00 0.00 C ATOM 288 O CYS A 20 -0.513 -7.444 -5.710 1.00 0.00 O ATOM 289 CB CYS A 20 0.892 -4.700 -6.015 1.00 0.00 C ATOM 290 SG CYS A 20 0.412 -4.141 -7.679 1.00 0.00 S ATOM 0 H CYS A 20 1.502 -5.733 -3.939 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.894 -4.385 -4.784 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.432 -3.880 -5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.601 -5.518 -6.141 1.00 0.00 H new ATOM 295 N PHE A 21 -2.208 -5.990 -6.095 1.00 0.00 N ATOM 296 CA PHE A 21 -3.087 -6.883 -6.840 1.00 0.00 C ATOM 297 C PHE A 21 -3.674 -6.082 -8.000 1.00 0.00 C ATOM 298 O PHE A 21 -3.700 -4.852 -7.949 1.00 0.00 O ATOM 299 CB PHE A 21 -4.228 -7.476 -6.008 1.00 0.00 C ATOM 300 CG PHE A 21 -3.822 -8.261 -4.780 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.367 -7.582 -3.639 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.916 -9.664 -4.769 1.00 0.00 C ATOM 303 CE1 PHE A 21 -2.994 -8.302 -2.493 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.609 -10.380 -3.598 1.00 0.00 C ATOM 305 CZ PHE A 21 -3.179 -9.692 -2.450 1.00 0.00 C ATOM 0 H PHE A 21 -2.616 -5.067 -5.948 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.491 -7.732 -7.174 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.881 -6.662 -5.694 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.818 -8.128 -6.652 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.304 -6.504 -3.643 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.224 -10.192 -5.660 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.565 -7.787 -1.646 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.703 -11.456 -3.581 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.991 -10.234 -1.535 1.00 0.00 H new ATOM 315 N MET A 22 -4.144 -6.779 -9.040 1.00 0.00 N ATOM 316 CA MET A 22 -4.725 -6.168 -10.227 1.00 0.00 C ATOM 317 C MET A 22 -5.925 -6.994 -10.687 1.00 0.00 C ATOM 318 O MET A 22 -5.898 -8.222 -10.591 1.00 0.00 O ATOM 319 CB MET A 22 -3.649 -6.048 -11.308 1.00 0.00 C ATOM 320 CG MET A 22 -4.099 -5.173 -12.484 1.00 0.00 C ATOM 321 SD MET A 22 -2.839 -4.915 -13.761 1.00 0.00 S ATOM 322 CE MET A 22 -2.758 -6.578 -14.474 1.00 0.00 C ATOM 0 H MET A 22 -4.128 -7.798 -9.075 1.00 0.00 H new ATOM 0 HA MET A 22 -5.086 -5.163 -10.008 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.744 -5.627 -10.871 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.394 -7.042 -11.675 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.975 -5.629 -12.944 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.410 -4.202 -12.099 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.133 -6.561 -15.367 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.330 -7.266 -13.745 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.762 -6.909 -14.740 1.00 0.00 H new ATOM 332 N VAL A 23 -6.976 -6.322 -11.178 1.00 0.00 N ATOM 333 CA VAL A 23 -8.181 -6.992 -11.656 1.00 0.00 C ATOM 334 C VAL A 23 -7.895 -7.592 -13.036 1.00 0.00 C ATOM 335 O VAL A 23 -7.253 -6.944 -13.862 1.00 0.00 O ATOM 336 CB VAL A 23 -9.387 -6.033 -11.697 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.668 -6.798 -12.065 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.626 -5.355 -10.341 1.00 0.00 C ATOM 0 H VAL A 23 -7.009 -5.305 -11.252 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.447 -7.789 -10.962 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.156 -5.276 -12.446 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.510 -6.107 -12.090 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.548 -7.259 -13.046 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.856 -7.572 -11.321 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.485 -4.688 -10.414 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.820 -6.115 -9.584 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.743 -4.781 -10.061 1.00 0.00 H new ATOM 348 N LYS A 24 -8.362 -8.825 -13.274 1.00 0.00 N ATOM 349 CA LYS A 24 -8.172 -9.534 -14.538 1.00 0.00 C ATOM 350 C LYS A 24 -9.494 -9.720 -15.273 1.00 0.00 C ATOM 351 O LYS A 24 -10.074 -10.803 -15.283 1.00 0.00 O ATOM 352 CB LYS A 24 -7.449 -10.863 -14.302 1.00 0.00 C ATOM 353 CG LYS A 24 -5.983 -10.615 -13.941 1.00 0.00 C ATOM 354 CD LYS A 24 -5.120 -10.254 -15.159 1.00 0.00 C ATOM 355 CE LYS A 24 -3.642 -10.196 -14.765 1.00 0.00 C ATOM 356 NZ LYS A 24 -2.805 -9.749 -15.891 1.00 0.00 N ATOM 0 H LYS A 24 -8.888 -9.361 -12.584 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.539 -8.926 -15.184 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.940 -11.414 -13.500 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.510 -11.482 -15.197 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.926 -9.809 -13.210 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.575 -11.507 -13.465 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.264 -10.993 -15.947 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.434 -9.291 -15.563 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.515 -9.517 -13.922 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.313 -11.181 -14.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.809 -9.720 -15.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.909 -10.412 -16.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.105 -8.799 -16.191 1.00 0.00 H new ATOM 370 N ASP A 25 -9.938 -8.633 -15.905 1.00 0.00 N ATOM 371 CA ASP A 25 -11.111 -8.575 -16.770 1.00 0.00 C ATOM 372 C ASP A 25 -10.756 -7.807 -18.045 1.00 0.00 C ATOM 373 O ASP A 25 -9.778 -7.061 -18.081 1.00 0.00 O ATOM 374 CB ASP A 25 -12.309 -7.957 -16.038 1.00 0.00 C ATOM 375 CG ASP A 25 -12.902 -8.927 -15.022 1.00 0.00 C ATOM 376 OD1 ASP A 25 -13.680 -9.799 -15.466 1.00 0.00 O ATOM 377 OD2 ASP A 25 -12.572 -8.784 -13.825 1.00 0.00 O ATOM 0 H ASP A 25 -9.468 -7.732 -15.823 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.409 -9.586 -17.047 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.996 -7.044 -15.532 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -13.073 -7.674 -16.762 1.00 0.00 H new ATOM 382 N LEU A 26 -11.560 -8.008 -19.095 1.00 0.00 N ATOM 383 CA LEU A 26 -11.332 -7.462 -20.427 1.00 0.00 C ATOM 384 C LEU A 26 -11.220 -5.936 -20.426 1.00 0.00 C ATOM 385 O LEU A 26 -10.265 -5.391 -20.977 1.00 0.00 O ATOM 386 CB LEU A 26 -12.450 -7.913 -21.381 1.00 0.00 C ATOM 387 CG LEU A 26 -12.610 -9.439 -21.505 1.00 0.00 C ATOM 388 CD1 LEU A 26 -13.768 -9.742 -22.462 1.00 0.00 C ATOM 389 CD2 LEU A 26 -11.337 -10.118 -22.024 1.00 0.00 C ATOM 0 H LEU A 26 -12.409 -8.571 -19.035 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.375 -7.851 -20.774 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.394 -7.488 -21.040 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.254 -7.500 -22.370 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.811 -9.835 -20.510 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.889 -10.821 -22.556 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.687 -9.307 -22.070 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.552 -9.314 -23.441 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.501 -11.193 -22.094 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.090 -9.724 -23.010 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.514 -9.920 -21.338 1.00 0.00 H new ATOM 401 N SER A 27 -12.185 -5.246 -19.807 1.00 0.00 N ATOM 402 CA SER A 27 -12.264 -3.789 -19.824 1.00 0.00 C ATOM 403 C SER A 27 -11.484 -3.181 -18.655 1.00 0.00 C ATOM 404 O SER A 27 -12.001 -2.323 -17.941 1.00 0.00 O ATOM 405 CB SER A 27 -13.738 -3.366 -19.809 1.00 0.00 C ATOM 406 OG SER A 27 -14.416 -3.910 -20.923 1.00 0.00 O ATOM 0 H SER A 27 -12.936 -5.690 -19.278 1.00 0.00 H new ATOM 0 HA SER A 27 -11.802 -3.411 -20.736 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.211 -3.703 -18.887 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.811 -2.279 -19.825 1.00 0.00 H new ATOM 0 HG SER A 27 -15.356 -3.634 -20.901 1.00 0.00 H new ATOM 412 N ASN A 28 -10.236 -3.626 -18.460 1.00 0.00 N ATOM 413 CA ASN A 28 -9.323 -3.107 -17.449 1.00 0.00 C ATOM 414 C ASN A 28 -8.069 -2.537 -18.111 1.00 0.00 C ATOM 415 O ASN A 28 -7.352 -3.292 -18.766 1.00 0.00 O ATOM 416 CB ASN A 28 -8.873 -4.229 -16.501 1.00 0.00 C ATOM 417 CG ASN A 28 -9.992 -4.899 -15.713 1.00 0.00 C ATOM 418 OD1 ASN A 28 -9.747 -5.902 -15.053 1.00 0.00 O ATOM 419 ND2 ASN A 28 -11.215 -4.374 -15.770 1.00 0.00 N ATOM 0 H ASN A 28 -9.829 -4.376 -19.018 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.852 -2.332 -16.895 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.355 -4.990 -17.084 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.149 -3.819 -15.797 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.981 -4.808 -15.255 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.386 -3.538 -16.329 1.00 0.00 H new ATOM 426 N PRO A 29 -7.766 -1.236 -17.957 1.00 0.00 N ATOM 427 CA PRO A 29 -6.520 -0.677 -18.457 1.00 0.00 C ATOM 428 C PRO A 29 -5.362 -1.207 -17.596 1.00 0.00 C ATOM 429 O PRO A 29 -4.266 -1.412 -18.111 1.00 0.00 O ATOM 430 CB PRO A 29 -6.680 0.841 -18.354 1.00 0.00 C ATOM 431 CG PRO A 29 -7.656 1.021 -17.193 1.00 0.00 C ATOM 432 CD PRO A 29 -8.559 -0.210 -17.293 1.00 0.00 C ATOM 0 HA PRO A 29 -6.299 -0.956 -19.487 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.727 1.332 -18.157 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.073 1.266 -19.278 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.137 1.062 -16.235 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.226 1.946 -17.287 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.878 -0.542 -16.305 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -9.462 0.014 -17.861 1.00 0.00 H new ATOM 440 N SER A 30 -5.635 -1.430 -16.299 1.00 0.00 N ATOM 441 CA SER A 30 -4.789 -2.017 -15.262 1.00 0.00 C ATOM 442 C SER A 30 -5.299 -1.508 -13.913 1.00 0.00 C ATOM 443 O SER A 30 -4.674 -0.661 -13.278 1.00 0.00 O ATOM 444 CB SER A 30 -3.287 -1.749 -15.447 1.00 0.00 C ATOM 445 OG SER A 30 -3.016 -0.389 -15.717 1.00 0.00 O ATOM 0 H SER A 30 -6.547 -1.176 -15.920 1.00 0.00 H new ATOM 0 HA SER A 30 -4.867 -3.102 -15.324 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.752 -2.052 -14.547 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.908 -2.362 -16.265 1.00 0.00 H new ATOM 0 HG SER A 30 -3.454 0.172 -15.043 1.00 0.00 H new ATOM 451 N ARG A 31 -6.459 -2.019 -13.485 1.00 0.00 N ATOM 452 CA ARG A 31 -7.120 -1.571 -12.269 1.00 0.00 C ATOM 453 C ARG A 31 -6.420 -2.189 -11.062 1.00 0.00 C ATOM 454 O ARG A 31 -6.660 -3.352 -10.741 1.00 0.00 O ATOM 455 CB ARG A 31 -8.609 -1.941 -12.303 1.00 0.00 C ATOM 456 CG ARG A 31 -9.293 -1.379 -13.551 1.00 0.00 C ATOM 457 CD ARG A 31 -10.805 -1.609 -13.496 1.00 0.00 C ATOM 458 NE ARG A 31 -11.440 -1.254 -14.771 1.00 0.00 N ATOM 459 CZ ARG A 31 -11.646 -0.007 -15.225 1.00 0.00 C ATOM 460 NH1 ARG A 31 -11.333 1.062 -14.479 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.171 0.170 -16.444 1.00 0.00 N ATOM 0 H ARG A 31 -6.962 -2.757 -13.979 1.00 0.00 H new ATOM 0 HA ARG A 31 -7.055 -0.486 -12.193 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.717 -3.025 -12.284 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.102 -1.556 -11.411 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.086 -0.312 -13.634 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.881 -1.854 -14.441 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.009 -2.654 -13.263 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.238 -1.013 -12.692 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.752 -2.022 -15.365 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.931 0.936 -13.550 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.497 2.002 -14.840 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.411 -0.638 -17.018 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.331 1.113 -16.798 1.00 0.00 H new ATOM 475 N TYR A 32 -5.556 -1.409 -10.403 1.00 0.00 N ATOM 476 CA TYR A 32 -4.775 -1.862 -9.264 1.00 0.00 C ATOM 477 C TYR A 32 -5.533 -1.637 -7.958 1.00 0.00 C ATOM 478 O TYR A 32 -6.260 -0.656 -7.808 1.00 0.00 O ATOM 479 CB TYR A 32 -3.444 -1.111 -9.215 1.00 0.00 C ATOM 480 CG TYR A 32 -2.486 -1.452 -10.338 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.823 -2.692 -10.335 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.248 -0.534 -11.377 1.00 0.00 C ATOM 483 CE1 TYR A 32 -0.924 -3.013 -11.364 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.345 -0.853 -12.404 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.695 -2.098 -12.407 1.00 0.00 C ATOM 486 OH TYR A 32 0.151 -2.420 -13.426 1.00 0.00 O ATOM 0 H TYR A 32 -5.383 -0.436 -10.654 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.591 -2.930 -9.381 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.645 -0.040 -9.239 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.957 -1.323 -8.263 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.006 -3.399 -9.539 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.760 0.417 -11.385 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.409 -3.962 -11.355 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.150 -0.141 -13.192 1.00 0.00 H new ATOM 0 HH TYR A 32 1.066 -2.168 -13.183 1.00 0.00 H new ATOM 496 N LEU A 33 -5.336 -2.562 -7.015 1.00 0.00 N ATOM 497 CA LEU A 33 -5.853 -2.511 -5.658 1.00 0.00 C ATOM 498 C LEU A 33 -4.762 -3.134 -4.797 1.00 0.00 C ATOM 499 O LEU A 33 -4.385 -4.282 -5.024 1.00 0.00 O ATOM 500 CB LEU A 33 -7.196 -3.250 -5.571 1.00 0.00 C ATOM 501 CG LEU A 33 -7.907 -3.076 -4.215 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.413 -3.294 -4.406 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.402 -4.056 -3.147 1.00 0.00 C ATOM 0 H LEU A 33 -4.786 -3.402 -7.192 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.069 -1.499 -5.317 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.851 -2.891 -6.365 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.030 -4.312 -5.751 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.691 -2.066 -3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.922 -3.172 -3.450 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.799 -2.565 -5.118 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.590 -4.300 -4.786 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.939 -3.886 -2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.572 -5.079 -3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.335 -3.900 -2.985 1.00 0.00 H new ATOM 515 N CYS A 34 -4.242 -2.370 -3.831 1.00 0.00 N ATOM 516 CA CYS A 34 -3.118 -2.782 -3.009 1.00 0.00 C ATOM 517 C CYS A 34 -3.513 -2.925 -1.543 1.00 0.00 C ATOM 518 O CYS A 34 -4.062 -1.995 -0.952 1.00 0.00 O ATOM 519 CB CYS A 34 -1.997 -1.753 -3.156 1.00 0.00 C ATOM 520 SG CYS A 34 -1.365 -1.564 -4.838 1.00 0.00 S ATOM 0 H CYS A 34 -4.598 -1.442 -3.602 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.778 -3.761 -3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.361 -0.786 -2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.173 -2.037 -2.502 1.00 0.00 H new ATOM 525 N LYS A 35 -3.218 -4.093 -0.962 1.00 0.00 N ATOM 526 CA LYS A 35 -3.408 -4.367 0.451 1.00 0.00 C ATOM 527 C LYS A 35 -2.177 -3.779 1.144 1.00 0.00 C ATOM 528 O LYS A 35 -1.208 -4.486 1.425 1.00 0.00 O ATOM 529 CB LYS A 35 -3.541 -5.879 0.694 1.00 0.00 C ATOM 530 CG LYS A 35 -4.645 -6.558 -0.130 1.00 0.00 C ATOM 531 CD LYS A 35 -6.066 -6.042 0.095 1.00 0.00 C ATOM 532 CE LYS A 35 -6.514 -6.132 1.556 1.00 0.00 C ATOM 533 NZ LYS A 35 -7.930 -5.756 1.703 1.00 0.00 N ATOM 0 H LYS A 35 -2.833 -4.884 -1.478 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.324 -3.924 0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.588 -6.357 0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.738 -6.049 1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.403 -6.446 -1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.629 -7.626 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.126 -5.004 -0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.756 -6.613 -0.526 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.365 -7.147 1.923 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.896 -5.477 2.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.206 -5.826 2.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.066 -4.779 1.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.520 -6.397 1.135 1.00 0.00 H new ATOM 547 N CYS A 36 -2.203 -2.463 1.383 1.00 0.00 N ATOM 548 CA CYS A 36 -1.061 -1.751 1.930 1.00 0.00 C ATOM 549 C CYS A 36 -0.921 -1.953 3.429 1.00 0.00 C ATOM 550 O CYS A 36 -1.874 -2.320 4.115 1.00 0.00 O ATOM 551 CB CYS A 36 -1.083 -0.275 1.535 1.00 0.00 C ATOM 552 SG CYS A 36 -0.979 -0.076 -0.260 1.00 0.00 S ATOM 0 H CYS A 36 -3.014 -1.872 1.201 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.165 -2.184 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.998 0.189 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.250 0.244 2.010 1.00 0.00 H new ATOM 557 N GLN A 37 0.298 -1.715 3.922 1.00 0.00 N ATOM 558 CA GLN A 37 0.628 -1.912 5.319 1.00 0.00 C ATOM 559 C GLN A 37 0.027 -0.758 6.121 1.00 0.00 C ATOM 560 O GLN A 37 -0.034 0.363 5.612 1.00 0.00 O ATOM 561 CB GLN A 37 2.154 -1.992 5.486 1.00 0.00 C ATOM 562 CG GLN A 37 2.789 -3.096 4.625 1.00 0.00 C ATOM 563 CD GLN A 37 2.181 -4.476 4.881 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.894 -4.832 6.021 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.978 -5.257 3.818 1.00 0.00 N ATOM 0 H GLN A 37 1.078 -1.380 3.356 1.00 0.00 H new ATOM 0 HA GLN A 37 0.213 -2.849 5.689 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.595 -1.031 5.220 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.391 -2.173 6.534 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.670 -2.842 3.572 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.860 -3.134 4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.229 -4.926 2.887 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.571 -6.185 3.937 1.00 0.00 H new ATOM 574 N PRO A 38 -0.425 -1.005 7.362 1.00 0.00 N ATOM 575 CA PRO A 38 -0.980 0.033 8.208 1.00 0.00 C ATOM 576 C PRO A 38 0.106 1.077 8.453 1.00 0.00 C ATOM 577 O PRO A 38 1.196 0.740 8.913 1.00 0.00 O ATOM 578 CB PRO A 38 -1.434 -0.668 9.491 1.00 0.00 C ATOM 579 CG PRO A 38 -0.549 -1.913 9.551 1.00 0.00 C ATOM 580 CD PRO A 38 -0.356 -2.268 8.076 1.00 0.00 C ATOM 0 HA PRO A 38 -1.829 0.554 7.766 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.294 -0.033 10.366 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.492 -0.929 9.453 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.401 -1.710 10.045 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.028 -2.723 10.102 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.603 -2.760 7.913 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.129 -2.956 7.733 1.00 0.00 H new ATOM 588 N GLY A 39 -0.198 2.331 8.110 1.00 0.00 N ATOM 589 CA GLY A 39 0.721 3.452 8.177 1.00 0.00 C ATOM 590 C GLY A 39 1.055 4.017 6.802 1.00 0.00 C ATOM 591 O GLY A 39 2.002 4.791 6.709 1.00 0.00 O ATOM 0 H GLY A 39 -1.122 2.595 7.768 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.285 4.238 8.793 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.641 3.135 8.669 1.00 0.00 H new ATOM 595 N PHE A 40 0.301 3.658 5.749 1.00 0.00 N ATOM 596 CA PHE A 40 0.492 4.204 4.409 1.00 0.00 C ATOM 597 C PHE A 40 -0.829 4.511 3.717 1.00 0.00 C ATOM 598 O PHE A 40 -1.835 3.843 3.949 1.00 0.00 O ATOM 599 CB PHE A 40 1.365 3.274 3.562 1.00 0.00 C ATOM 600 CG PHE A 40 2.782 3.262 4.081 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.674 4.267 3.672 1.00 0.00 C ATOM 602 CD2 PHE A 40 3.188 2.301 5.022 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.889 4.440 4.355 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.402 2.472 5.708 1.00 0.00 C ATOM 605 CZ PHE A 40 5.245 3.553 5.387 1.00 0.00 C ATOM 0 H PHE A 40 -0.458 2.979 5.811 1.00 0.00 H new ATOM 0 HA PHE A 40 1.014 5.155 4.518 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.956 2.264 3.581 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.355 3.602 2.523 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.427 4.904 2.836 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.571 1.436 5.217 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.549 5.252 4.088 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.688 1.775 6.481 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.165 3.701 5.933 1.00 0.00 H new ATOM 615 N THR A 41 -0.798 5.540 2.861 1.00 0.00 N ATOM 616 CA THR A 41 -1.915 5.996 2.053 1.00 0.00 C ATOM 617 C THR A 41 -1.385 6.598 0.748 1.00 0.00 C ATOM 618 O THR A 41 -0.189 6.869 0.613 1.00 0.00 O ATOM 619 CB THR A 41 -2.786 6.975 2.861 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.984 7.262 2.168 1.00 0.00 O ATOM 621 CG2 THR A 41 -2.066 8.290 3.178 1.00 0.00 C ATOM 0 H THR A 41 0.045 6.095 2.713 1.00 0.00 H new ATOM 0 HA THR A 41 -2.559 5.158 1.784 1.00 0.00 H new ATOM 0 HB THR A 41 -3.006 6.478 3.806 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.526 7.884 2.696 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.729 8.940 3.749 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.170 8.082 3.763 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.786 8.785 2.248 1.00 0.00 H new ATOM 629 N GLY A 42 -2.296 6.793 -0.210 1.00 0.00 N ATOM 630 CA GLY A 42 -2.007 7.249 -1.559 1.00 0.00 C ATOM 631 C GLY A 42 -2.150 6.079 -2.529 1.00 0.00 C ATOM 632 O GLY A 42 -2.162 4.921 -2.110 1.00 0.00 O ATOM 0 H GLY A 42 -3.291 6.629 -0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.689 8.052 -1.837 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.997 7.656 -1.609 1.00 0.00 H new ATOM 636 N ALA A 43 -2.257 6.384 -3.828 1.00 0.00 N ATOM 637 CA ALA A 43 -2.447 5.394 -4.884 1.00 0.00 C ATOM 638 C ALA A 43 -1.380 4.298 -4.831 1.00 0.00 C ATOM 639 O ALA A 43 -1.699 3.119 -4.969 1.00 0.00 O ATOM 640 CB ALA A 43 -2.437 6.093 -6.246 1.00 0.00 C ATOM 0 H ALA A 43 -2.213 7.342 -4.176 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.412 4.910 -4.732 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.579 5.354 -7.035 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -3.244 6.825 -6.285 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.482 6.598 -6.389 1.00 0.00 H new ATOM 646 N ARG A 44 -0.121 4.701 -4.623 1.00 0.00 N ATOM 647 CA ARG A 44 1.027 3.810 -4.542 1.00 0.00 C ATOM 648 C ARG A 44 1.482 3.580 -3.091 1.00 0.00 C ATOM 649 O ARG A 44 2.544 2.995 -2.881 1.00 0.00 O ATOM 650 CB ARG A 44 2.158 4.389 -5.401 1.00 0.00 C ATOM 651 CG ARG A 44 1.736 4.545 -6.870 1.00 0.00 C ATOM 652 CD ARG A 44 2.944 4.847 -7.762 1.00 0.00 C ATOM 653 NE ARG A 44 3.901 3.734 -7.761 1.00 0.00 N ATOM 654 CZ ARG A 44 5.074 3.726 -8.412 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.447 4.773 -9.163 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.882 2.663 -8.312 1.00 0.00 N ATOM 0 H ARG A 44 0.127 5.683 -4.504 1.00 0.00 H new ATOM 0 HA ARG A 44 0.742 2.830 -4.924 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.456 5.359 -5.003 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.030 3.738 -5.341 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.248 3.632 -7.210 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.005 5.349 -6.958 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.607 5.039 -8.781 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.438 5.754 -7.414 1.00 0.00 H new ATOM 0 HE ARG A 44 3.655 2.902 -7.224 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.837 5.586 -9.243 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.341 4.756 -9.654 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.605 1.863 -7.743 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.775 2.653 -8.805 1.00 0.00 H new ATOM 670 N CYS A 45 0.702 4.026 -2.092 1.00 0.00 N ATOM 671 CA CYS A 45 1.008 3.865 -0.670 1.00 0.00 C ATOM 672 C CYS A 45 2.404 4.393 -0.333 1.00 0.00 C ATOM 673 O CYS A 45 3.168 3.758 0.391 1.00 0.00 O ATOM 674 CB CYS A 45 0.759 2.416 -0.249 1.00 0.00 C ATOM 675 SG CYS A 45 -0.966 1.941 -0.537 1.00 0.00 S ATOM 0 H CYS A 45 -0.176 4.518 -2.259 1.00 0.00 H new ATOM 0 HA CYS A 45 0.333 4.480 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.420 1.753 -0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.002 2.294 0.807 1.00 0.00 H new ATOM 680 N THR A 46 2.717 5.574 -0.878 1.00 0.00 N ATOM 681 CA THR A 46 3.975 6.284 -0.719 1.00 0.00 C ATOM 682 C THR A 46 3.946 7.196 0.508 1.00 0.00 C ATOM 683 O THR A 46 4.985 7.399 1.133 1.00 0.00 O ATOM 684 CB THR A 46 4.230 7.128 -1.978 1.00 0.00 C ATOM 685 OG1 THR A 46 3.069 7.863 -2.315 1.00 0.00 O ATOM 686 CG2 THR A 46 4.627 6.255 -3.169 1.00 0.00 C ATOM 0 H THR A 46 2.060 6.080 -1.472 1.00 0.00 H new ATOM 0 HA THR A 46 4.773 5.555 -0.579 1.00 0.00 H new ATOM 0 HB THR A 46 5.052 7.807 -1.754 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.103 8.743 -1.885 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.799 6.886 -4.041 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.539 5.708 -2.931 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.826 5.548 -3.385 1.00 0.00 H new ATOM 694 N GLU A 47 2.772 7.741 0.855 1.00 0.00 N ATOM 695 CA GLU A 47 2.648 8.717 1.924 1.00 0.00 C ATOM 696 C GLU A 47 2.413 8.015 3.255 1.00 0.00 C ATOM 697 O GLU A 47 1.400 7.343 3.431 1.00 0.00 O ATOM 698 CB GLU A 47 1.505 9.699 1.620 1.00 0.00 C ATOM 699 CG GLU A 47 1.564 10.292 0.206 1.00 0.00 C ATOM 700 CD GLU A 47 2.924 10.906 -0.107 1.00 0.00 C ATOM 701 OE1 GLU A 47 3.210 11.981 0.464 1.00 0.00 O ATOM 702 OE2 GLU A 47 3.656 10.288 -0.911 1.00 0.00 O ATOM 0 H GLU A 47 1.889 7.512 0.398 1.00 0.00 H new ATOM 0 HA GLU A 47 3.578 9.282 1.992 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.552 9.186 1.750 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.532 10.511 2.347 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.344 9.512 -0.522 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.791 11.053 0.101 1.00 0.00 H new ATOM 709 N ASN A 48 3.356 8.184 4.188 1.00 0.00 N ATOM 710 CA ASN A 48 3.261 7.645 5.534 1.00 0.00 C ATOM 711 C ASN A 48 2.172 8.377 6.324 1.00 0.00 C ATOM 712 O ASN A 48 2.001 9.585 6.168 1.00 0.00 O ATOM 713 CB ASN A 48 4.624 7.769 6.228 1.00 0.00 C ATOM 714 CG ASN A 48 4.587 7.336 7.693 1.00 0.00 C ATOM 715 OD1 ASN A 48 4.936 8.112 8.579 1.00 0.00 O ATOM 716 ND2 ASN A 48 4.164 6.100 7.963 1.00 0.00 N ATOM 0 H ASN A 48 4.215 8.707 4.020 1.00 0.00 H new ATOM 0 HA ASN A 48 2.986 6.591 5.487 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.355 7.162 5.693 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.964 8.803 6.168 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.123 5.774 8.929 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.881 5.480 7.204 1.00 0.00 H new ATOM 723 N VAL A 49 1.451 7.638 7.175 1.00 0.00 N ATOM 724 CA VAL A 49 0.444 8.154 8.094 1.00 0.00 C ATOM 725 C VAL A 49 0.617 7.479 9.463 1.00 0.00 C ATOM 726 O VAL A 49 1.285 6.449 9.544 1.00 0.00 O ATOM 727 CB VAL A 49 -0.978 7.961 7.526 1.00 0.00 C ATOM 728 CG1 VAL A 49 -1.375 9.160 6.659 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.156 6.670 6.718 1.00 0.00 C ATOM 0 H VAL A 49 1.561 6.626 7.241 1.00 0.00 H new ATOM 0 HA VAL A 49 0.582 9.228 8.219 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.632 7.882 8.394 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.380 9.008 6.266 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.354 10.068 7.262 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.673 9.259 5.831 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.181 6.608 6.353 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.469 6.673 5.872 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.944 5.811 7.354 1.00 0.00 H new