USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 374 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 1 MET N :NH3+ 177:sc= 0.958 (180deg=0.902) USER MOD Set 1.2: A 4 TYR OH : rot -41:sc= 0.00294 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -171:sc= 1.19 (180deg=1.09) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -9:sc= 1.01 USER MOD Single : A 14 ASN : amide:sc= -0.128 K(o=-0.13,f=-6.6!) USER MOD Single : A 22 ASN : amide:sc= -1.47 K(o=-1.5,f=-0.084) USER MOD Single : A 25 ASN : amide:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 28 THR OG1 : rot 90:sc= 1.35 USER MOD Single : A 31 LYS NZ :NH3+ -167:sc= 0.232 (180deg=0.0556) USER MOD Single : A 46 LYS NZ :NH3+ -155:sc= 2.33 (180deg=1.71) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.442 -0.387 9.424 1.00 0.00 N ATOM 2 CA MET A 1 -4.442 0.342 10.229 1.00 0.00 C ATOM 3 C MET A 1 -3.220 -0.554 10.372 1.00 0.00 C ATOM 4 O MET A 1 -3.272 -1.700 9.946 1.00 0.00 O ATOM 5 CB MET A 1 -4.059 1.695 9.602 1.00 0.00 C ATOM 6 CG MET A 1 -5.033 2.822 9.949 1.00 0.00 C ATOM 7 SD MET A 1 -4.787 4.335 8.980 1.00 0.00 S ATOM 8 CE MET A 1 -5.950 5.444 9.804 1.00 0.00 C ATOM 0 H1 MET A 1 -6.310 0.181 9.352 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.061 -0.561 8.472 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.660 -1.296 9.881 1.00 0.00 H new ATOM 0 HA MET A 1 -4.868 0.574 11.205 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.060 1.972 9.937 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.013 1.585 8.519 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.052 2.467 9.797 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.934 3.061 11.008 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.921 6.423 9.325 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.957 5.034 9.731 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.675 5.545 10.854 1.00 0.00 H new ATOM 20 N LYS A 2 -2.159 -0.012 10.968 1.00 0.00 N ATOM 21 CA LYS A 2 -0.811 -0.552 10.983 1.00 0.00 C ATOM 22 C LYS A 2 -0.250 -0.750 9.581 1.00 0.00 C ATOM 23 O LYS A 2 -0.919 -0.534 8.576 1.00 0.00 O ATOM 24 CB LYS A 2 -0.758 -1.869 11.734 1.00 0.00 C ATOM 25 CG LYS A 2 -1.502 -1.818 13.062 1.00 0.00 C ATOM 26 CD LYS A 2 -1.209 -3.168 13.701 1.00 0.00 C ATOM 27 CE LYS A 2 -2.351 -3.638 14.593 1.00 0.00 C ATOM 28 NZ LYS A 2 -2.408 -2.865 15.846 1.00 0.00 N ATOM 0 H LYS A 2 -2.227 0.867 11.482 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.193 0.185 11.496 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.187 -2.655 11.112 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.283 -2.138 11.915 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.149 -0.996 13.686 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.572 -1.670 12.915 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.031 -3.908 12.920 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.294 -3.099 14.290 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.296 -3.539 14.059 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.224 -4.696 14.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.196 -3.209 16.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.515 -2.980 16.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.554 -1.859 15.627 1.00 0.00 H new ATOM 42 N LYS A 3 1.016 -1.142 9.525 1.00 0.00 N ATOM 43 CA LYS A 3 1.711 -1.368 8.282 1.00 0.00 C ATOM 44 C LYS A 3 1.178 -2.620 7.601 1.00 0.00 C ATOM 45 O LYS A 3 0.409 -3.377 8.188 1.00 0.00 O ATOM 46 CB LYS A 3 3.208 -1.408 8.576 1.00 0.00 C ATOM 47 CG LYS A 3 3.609 -0.063 9.193 1.00 0.00 C ATOM 48 CD LYS A 3 5.119 -0.007 9.454 1.00 0.00 C ATOM 49 CE LYS A 3 5.430 1.058 10.517 1.00 0.00 C ATOM 50 NZ LYS A 3 6.841 1.007 10.946 1.00 0.00 N ATOM 0 H LYS A 3 1.587 -1.311 10.353 1.00 0.00 H new ATOM 0 HA LYS A 3 1.537 -0.559 7.572 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.440 -2.225 9.260 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.771 -1.590 7.660 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.322 0.748 8.524 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.069 0.088 10.128 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.475 -0.981 9.789 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.648 0.225 8.529 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.207 2.047 10.117 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.782 0.910 11.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.977 1.631 11.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.089 0.032 11.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.453 1.322 10.166 1.00 0.00 H new ATOM 64 N TYR A 4 1.582 -2.826 6.351 1.00 0.00 N ATOM 65 CA TYR A 4 1.114 -3.948 5.542 1.00 0.00 C ATOM 66 C TYR A 4 2.202 -4.415 4.583 1.00 0.00 C ATOM 67 O TYR A 4 2.900 -3.570 4.028 1.00 0.00 O ATOM 68 CB TYR A 4 -0.101 -3.515 4.718 1.00 0.00 C ATOM 69 CG TYR A 4 -1.395 -3.482 5.492 1.00 0.00 C ATOM 70 CD1 TYR A 4 -1.782 -2.351 6.225 1.00 0.00 C ATOM 71 CD2 TYR A 4 -2.200 -4.626 5.507 1.00 0.00 C ATOM 72 CE1 TYR A 4 -2.989 -2.362 6.941 1.00 0.00 C ATOM 73 CE2 TYR A 4 -3.322 -4.693 6.351 1.00 0.00 C ATOM 74 CZ TYR A 4 -3.717 -3.554 7.074 1.00 0.00 C ATOM 75 OH TYR A 4 -4.860 -3.568 7.819 1.00 0.00 O ATOM 0 H TYR A 4 2.245 -2.219 5.869 1.00 0.00 H new ATOM 0 HA TYR A 4 0.850 -4.764 6.215 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.088 -2.524 4.306 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.214 -4.195 3.873 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.153 -1.473 6.239 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -1.958 -5.462 4.867 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.358 -1.452 7.390 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.878 -5.615 6.444 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.726 -3.040 8.634 1.00 0.00 H new ATOM 85 N THR A 5 2.331 -5.722 4.336 1.00 0.00 N ATOM 86 CA THR A 5 3.233 -6.225 3.305 1.00 0.00 C ATOM 87 C THR A 5 2.573 -6.091 1.926 1.00 0.00 C ATOM 88 O THR A 5 1.354 -6.220 1.812 1.00 0.00 O ATOM 89 CB THR A 5 3.601 -7.684 3.616 1.00 0.00 C ATOM 90 OG1 THR A 5 3.814 -7.824 5.006 1.00 0.00 O ATOM 91 CG2 THR A 5 4.877 -8.119 2.888 1.00 0.00 C ATOM 0 H THR A 5 1.820 -6.448 4.838 1.00 0.00 H new ATOM 0 HA THR A 5 4.151 -5.637 3.293 1.00 0.00 H new ATOM 0 HB THR A 5 2.777 -8.312 3.277 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.047 -8.754 5.209 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.101 -9.157 3.135 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.732 -8.026 1.812 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.707 -7.484 3.198 1.00 0.00 H new ATOM 99 N CYS A 6 3.370 -5.831 0.882 1.00 0.00 N ATOM 100 CA CYS A 6 2.925 -5.959 -0.505 1.00 0.00 C ATOM 101 C CYS A 6 2.666 -7.447 -0.832 1.00 0.00 C ATOM 102 O CYS A 6 2.873 -8.320 0.009 1.00 0.00 O ATOM 103 CB CYS A 6 3.960 -5.303 -1.388 1.00 0.00 C ATOM 104 SG CYS A 6 3.510 -5.228 -3.159 1.00 0.00 S ATOM 0 H CYS A 6 4.339 -5.527 0.978 1.00 0.00 H new ATOM 0 HA CYS A 6 1.977 -5.450 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.136 -4.289 -1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.900 -5.845 -1.288 1.00 0.00 H new ATOM 109 N THR A 7 2.173 -7.733 -2.040 1.00 0.00 N ATOM 110 CA THR A 7 1.628 -9.020 -2.451 1.00 0.00 C ATOM 111 C THR A 7 2.731 -10.060 -2.730 1.00 0.00 C ATOM 112 O THR A 7 2.915 -10.982 -1.941 1.00 0.00 O ATOM 113 CB THR A 7 0.666 -8.764 -3.627 1.00 0.00 C ATOM 114 OG1 THR A 7 -0.353 -7.884 -3.188 1.00 0.00 O ATOM 115 CG2 THR A 7 -0.001 -10.031 -4.163 1.00 0.00 C ATOM 0 H THR A 7 2.144 -7.040 -2.788 1.00 0.00 H new ATOM 0 HA THR A 7 1.059 -9.478 -1.642 1.00 0.00 H new ATOM 0 HB THR A 7 1.262 -8.345 -4.438 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.974 -7.709 -3.926 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.664 -9.772 -4.989 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.764 -10.724 -4.515 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.579 -10.502 -3.368 1.00 0.00 H new ATOM 123 N VAL A 8 3.452 -9.946 -3.855 1.00 0.00 N ATOM 124 CA VAL A 8 4.569 -10.834 -4.226 1.00 0.00 C ATOM 125 C VAL A 8 5.892 -10.046 -4.279 1.00 0.00 C ATOM 126 O VAL A 8 6.948 -10.586 -4.604 1.00 0.00 O ATOM 127 CB VAL A 8 4.210 -11.560 -5.545 1.00 0.00 C ATOM 128 CG1 VAL A 8 5.379 -12.277 -6.238 1.00 0.00 C ATOM 129 CG2 VAL A 8 3.143 -12.629 -5.268 1.00 0.00 C ATOM 0 H VAL A 8 3.273 -9.220 -4.548 1.00 0.00 H new ATOM 0 HA VAL A 8 4.725 -11.603 -3.469 1.00 0.00 H new ATOM 0 HB VAL A 8 3.869 -10.767 -6.210 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.023 -12.753 -7.152 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.155 -11.553 -6.485 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.789 -13.034 -5.570 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.890 -13.140 -6.197 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.530 -13.352 -4.550 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.250 -12.155 -4.860 1.00 0.00 H new ATOM 139 N CYS A 9 5.833 -8.757 -3.948 1.00 0.00 N ATOM 140 CA CYS A 9 6.951 -7.831 -3.940 1.00 0.00 C ATOM 141 C CYS A 9 7.747 -8.030 -2.641 1.00 0.00 C ATOM 142 O CYS A 9 7.550 -9.013 -1.929 1.00 0.00 O ATOM 143 CB CYS A 9 6.303 -6.478 -4.017 1.00 0.00 C ATOM 144 SG CYS A 9 7.312 -5.056 -4.462 1.00 0.00 S ATOM 0 H CYS A 9 4.959 -8.314 -3.665 1.00 0.00 H new ATOM 0 HA CYS A 9 7.659 -7.969 -4.757 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.488 -6.543 -4.738 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.853 -6.272 -3.046 1.00 0.00 H new ATOM 149 N GLY A 10 8.619 -7.079 -2.304 1.00 0.00 N ATOM 150 CA GLY A 10 9.386 -7.087 -1.067 1.00 0.00 C ATOM 151 C GLY A 10 9.388 -5.701 -0.432 1.00 0.00 C ATOM 152 O GLY A 10 10.447 -5.193 -0.069 1.00 0.00 O ATOM 0 H GLY A 10 8.812 -6.271 -2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.960 -7.811 -0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.410 -7.403 -1.269 1.00 0.00 H new ATOM 156 N TYR A 11 8.206 -5.091 -0.303 1.00 0.00 N ATOM 157 CA TYR A 11 8.026 -3.775 0.296 1.00 0.00 C ATOM 158 C TYR A 11 6.863 -3.802 1.288 1.00 0.00 C ATOM 159 O TYR A 11 6.005 -4.690 1.244 1.00 0.00 O ATOM 160 CB TYR A 11 7.826 -2.710 -0.795 1.00 0.00 C ATOM 161 CG TYR A 11 9.118 -2.282 -1.464 1.00 0.00 C ATOM 162 CD1 TYR A 11 9.688 -3.078 -2.473 1.00 0.00 C ATOM 163 CD2 TYR A 11 9.796 -1.130 -1.021 1.00 0.00 C ATOM 164 CE1 TYR A 11 10.936 -2.741 -3.022 1.00 0.00 C ATOM 165 CE2 TYR A 11 11.041 -0.787 -1.576 1.00 0.00 C ATOM 166 CZ TYR A 11 11.611 -1.594 -2.574 1.00 0.00 C ATOM 167 OH TYR A 11 12.835 -1.276 -3.085 1.00 0.00 O ATOM 0 H TYR A 11 7.332 -5.511 -0.620 1.00 0.00 H new ATOM 0 HA TYR A 11 8.926 -3.507 0.849 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.145 -3.100 -1.552 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.346 -1.836 -0.355 1.00 0.00 H new ATOM 0 HD1 TYR A 11 9.164 -3.953 -2.828 1.00 0.00 H new ATOM 0 HD2 TYR A 11 9.359 -0.509 -0.253 1.00 0.00 H new ATOM 0 HE1 TYR A 11 11.376 -3.363 -3.788 1.00 0.00 H new ATOM 0 HE2 TYR A 11 11.559 0.097 -1.235 1.00 0.00 H new ATOM 0 HH TYR A 11 13.160 -0.452 -2.666 1.00 0.00 H new ATOM 177 N ILE A 12 6.877 -2.825 2.201 1.00 0.00 N ATOM 178 CA ILE A 12 5.882 -2.626 3.240 1.00 0.00 C ATOM 179 C ILE A 12 5.255 -1.248 3.043 1.00 0.00 C ATOM 180 O ILE A 12 5.962 -0.247 2.956 1.00 0.00 O ATOM 181 CB ILE A 12 6.522 -2.809 4.634 1.00 0.00 C ATOM 182 CG1 ILE A 12 6.537 -4.322 4.923 1.00 0.00 C ATOM 183 CG2 ILE A 12 5.770 -2.038 5.739 1.00 0.00 C ATOM 184 CD1 ILE A 12 7.378 -4.725 6.136 1.00 0.00 C ATOM 0 H ILE A 12 7.618 -2.125 2.230 1.00 0.00 H new ATOM 0 HA ILE A 12 5.089 -3.371 3.173 1.00 0.00 H new ATOM 0 HB ILE A 12 7.531 -2.397 4.632 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.512 -4.660 5.078 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.916 -4.844 4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.263 -2.202 6.697 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.774 -0.973 5.507 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.741 -2.393 5.795 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.333 -5.806 6.267 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.413 -4.421 5.978 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.988 -4.235 7.028 1.00 0.00 H new ATOM 196 N TYR A 13 3.925 -1.216 2.989 1.00 0.00 N ATOM 197 CA TYR A 13 3.125 -0.009 3.022 1.00 0.00 C ATOM 198 C TYR A 13 3.043 0.474 4.468 1.00 0.00 C ATOM 199 O TYR A 13 2.872 -0.344 5.378 1.00 0.00 O ATOM 200 CB TYR A 13 1.730 -0.357 2.495 1.00 0.00 C ATOM 201 CG TYR A 13 0.723 0.768 2.590 1.00 0.00 C ATOM 202 CD1 TYR A 13 0.054 1.036 3.799 1.00 0.00 C ATOM 203 CD2 TYR A 13 0.457 1.564 1.466 1.00 0.00 C ATOM 204 CE1 TYR A 13 -0.811 2.138 3.891 1.00 0.00 C ATOM 205 CE2 TYR A 13 -0.241 2.773 1.627 1.00 0.00 C ATOM 206 CZ TYR A 13 -0.855 3.083 2.851 1.00 0.00 C ATOM 207 OH TYR A 13 -1.653 4.190 2.942 1.00 0.00 O ATOM 0 H TYR A 13 3.362 -2.063 2.919 1.00 0.00 H new ATOM 0 HA TYR A 13 3.561 0.779 2.408 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.816 -0.663 1.452 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.350 -1.215 3.049 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.206 0.395 4.655 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.786 1.251 0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.442 2.260 4.759 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.306 3.469 0.803 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.238 4.108 3.724 1.00 0.00 H new ATOM 217 N ASN A 14 3.122 1.793 4.675 1.00 0.00 N ATOM 218 CA ASN A 14 2.988 2.422 5.983 1.00 0.00 C ATOM 219 C ASN A 14 1.887 3.478 5.943 1.00 0.00 C ATOM 220 O ASN A 14 2.054 4.500 5.283 1.00 0.00 O ATOM 221 CB ASN A 14 4.325 3.042 6.397 1.00 0.00 C ATOM 222 CG ASN A 14 4.289 3.540 7.834 1.00 0.00 C ATOM 223 OD1 ASN A 14 3.335 3.315 8.570 1.00 0.00 O ATOM 224 ND2 ASN A 14 5.353 4.180 8.275 1.00 0.00 N ATOM 0 H ASN A 14 3.284 2.461 3.921 1.00 0.00 H new ATOM 0 HA ASN A 14 2.712 1.669 6.722 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.119 2.303 6.287 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.565 3.870 5.730 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.392 4.497 9.244 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.137 4.358 7.648 1.00 0.00 H new ATOM 231 N PRO A 15 0.755 3.272 6.632 1.00 0.00 N ATOM 232 CA PRO A 15 -0.371 4.174 6.508 1.00 0.00 C ATOM 233 C PRO A 15 -0.031 5.558 7.004 1.00 0.00 C ATOM 234 O PRO A 15 -0.422 6.528 6.367 1.00 0.00 O ATOM 235 CB PRO A 15 -1.535 3.565 7.287 1.00 0.00 C ATOM 236 CG PRO A 15 -0.898 2.496 8.164 1.00 0.00 C ATOM 237 CD PRO A 15 0.496 2.219 7.599 1.00 0.00 C ATOM 0 HA PRO A 15 -0.644 4.293 5.459 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.046 4.317 7.888 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.278 3.135 6.616 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.834 2.835 9.198 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.501 1.588 8.163 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.245 2.224 8.391 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.537 1.237 7.127 1.00 0.00 H new ATOM 245 N GLU A 16 0.717 5.664 8.100 1.00 0.00 N ATOM 246 CA GLU A 16 1.077 6.948 8.661 1.00 0.00 C ATOM 247 C GLU A 16 1.830 7.810 7.645 1.00 0.00 C ATOM 248 O GLU A 16 1.687 9.031 7.640 1.00 0.00 O ATOM 249 CB GLU A 16 1.890 6.712 9.928 1.00 0.00 C ATOM 250 CG GLU A 16 1.059 5.949 10.973 1.00 0.00 C ATOM 251 CD GLU A 16 1.532 6.232 12.392 1.00 0.00 C ATOM 252 OE1 GLU A 16 2.758 6.123 12.615 1.00 0.00 O ATOM 253 OE2 GLU A 16 0.658 6.558 13.225 1.00 0.00 O ATOM 0 H GLU A 16 1.084 4.864 8.615 1.00 0.00 H new ATOM 0 HA GLU A 16 0.175 7.504 8.917 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.790 6.146 9.688 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.214 7.667 10.341 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.010 6.229 10.877 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.122 4.879 10.776 1.00 0.00 H new ATOM 260 N ASP A 17 2.594 7.156 6.767 1.00 0.00 N ATOM 261 CA ASP A 17 3.342 7.822 5.709 1.00 0.00 C ATOM 262 C ASP A 17 2.454 7.994 4.477 1.00 0.00 C ATOM 263 O ASP A 17 2.573 8.976 3.742 1.00 0.00 O ATOM 264 CB ASP A 17 4.568 6.981 5.337 1.00 0.00 C ATOM 265 CG ASP A 17 5.671 6.940 6.385 1.00 0.00 C ATOM 266 OD1 ASP A 17 5.887 7.972 7.051 1.00 0.00 O ATOM 267 OD2 ASP A 17 6.301 5.862 6.496 1.00 0.00 O ATOM 0 H ASP A 17 2.709 6.143 6.774 1.00 0.00 H new ATOM 0 HA ASP A 17 3.665 8.801 6.063 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.241 5.961 5.137 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.986 7.369 4.408 1.00 0.00 H new ATOM 272 N GLY A 18 1.568 7.026 4.231 1.00 0.00 N ATOM 273 CA GLY A 18 0.896 6.874 2.960 1.00 0.00 C ATOM 274 C GLY A 18 1.901 6.689 1.823 1.00 0.00 C ATOM 275 O GLY A 18 3.076 6.402 2.050 1.00 0.00 O ATOM 0 H GLY A 18 1.302 6.324 4.922 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.226 6.015 3.000 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.279 7.751 2.765 1.00 0.00 H new ATOM 279 N ASP A 19 1.429 6.913 0.596 1.00 0.00 N ATOM 280 CA ASP A 19 2.251 7.007 -0.597 1.00 0.00 C ATOM 281 C ASP A 19 1.709 8.150 -1.467 1.00 0.00 C ATOM 282 O ASP A 19 1.182 7.923 -2.561 1.00 0.00 O ATOM 283 CB ASP A 19 2.380 5.672 -1.363 1.00 0.00 C ATOM 284 CG ASP A 19 1.658 4.465 -0.810 1.00 0.00 C ATOM 285 OD1 ASP A 19 2.204 3.821 0.109 1.00 0.00 O ATOM 286 OD2 ASP A 19 0.594 4.169 -1.391 1.00 0.00 O ATOM 0 H ASP A 19 0.434 7.037 0.406 1.00 0.00 H new ATOM 0 HA ASP A 19 3.276 7.233 -0.302 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.026 5.835 -2.381 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.440 5.426 -1.429 1.00 0.00 H new ATOM 291 N PRO A 20 1.823 9.408 -1.011 1.00 0.00 N ATOM 292 CA PRO A 20 1.270 10.540 -1.738 1.00 0.00 C ATOM 293 C PRO A 20 1.864 10.627 -3.142 1.00 0.00 C ATOM 294 O PRO A 20 1.178 11.041 -4.072 1.00 0.00 O ATOM 295 CB PRO A 20 1.566 11.783 -0.896 1.00 0.00 C ATOM 296 CG PRO A 20 2.680 11.342 0.056 1.00 0.00 C ATOM 297 CD PRO A 20 2.450 9.841 0.227 1.00 0.00 C ATOM 0 HA PRO A 20 0.195 10.438 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.884 12.619 -1.519 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.683 12.112 -0.349 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.666 11.550 -0.360 1.00 0.00 H new ATOM 0 HG3 PRO A 20 2.620 11.866 1.010 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.390 9.316 0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.810 9.636 1.085 1.00 0.00 H new ATOM 305 N ASP A 21 3.110 10.172 -3.302 1.00 0.00 N ATOM 306 CA ASP A 21 3.806 10.147 -4.567 1.00 0.00 C ATOM 307 C ASP A 21 3.054 9.283 -5.583 1.00 0.00 C ATOM 308 O ASP A 21 3.105 9.551 -6.780 1.00 0.00 O ATOM 309 CB ASP A 21 5.217 9.592 -4.325 1.00 0.00 C ATOM 310 CG ASP A 21 6.099 10.487 -3.461 1.00 0.00 C ATOM 311 OD1 ASP A 21 5.876 11.716 -3.471 1.00 0.00 O ATOM 312 OD2 ASP A 21 6.986 9.912 -2.792 1.00 0.00 O ATOM 0 H ASP A 21 3.666 9.805 -2.530 1.00 0.00 H new ATOM 0 HA ASP A 21 3.866 11.155 -4.978 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.135 8.614 -3.850 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.705 9.439 -5.287 1.00 0.00 H new ATOM 317 N ASN A 22 2.368 8.232 -5.110 1.00 0.00 N ATOM 318 CA ASN A 22 1.654 7.279 -5.947 1.00 0.00 C ATOM 319 C ASN A 22 0.170 7.620 -5.988 1.00 0.00 C ATOM 320 O ASN A 22 -0.522 7.266 -6.939 1.00 0.00 O ATOM 321 CB ASN A 22 1.872 5.858 -5.416 1.00 0.00 C ATOM 322 CG ASN A 22 3.351 5.534 -5.240 1.00 0.00 C ATOM 323 OD1 ASN A 22 3.976 4.923 -6.101 1.00 0.00 O ATOM 324 ND2 ASN A 22 3.928 5.960 -4.121 1.00 0.00 N ATOM 0 H ASN A 22 2.298 8.024 -4.114 1.00 0.00 H new ATOM 0 HA ASN A 22 2.042 7.334 -6.964 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.360 5.746 -4.460 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.423 5.141 -6.104 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.919 5.782 -3.958 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.380 6.465 -3.425 1.00 0.00 H new ATOM 331 N GLY A 23 -0.307 8.319 -4.955 1.00 0.00 N ATOM 332 CA GLY A 23 -1.642 8.892 -4.895 1.00 0.00 C ATOM 333 C GLY A 23 -2.360 8.614 -3.572 1.00 0.00 C ATOM 334 O GLY A 23 -3.558 8.870 -3.467 1.00 0.00 O ATOM 0 H GLY A 23 0.245 8.504 -4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.575 9.970 -5.045 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.239 8.493 -5.715 1.00 0.00 H new ATOM 338 N VAL A 24 -1.658 8.096 -2.560 1.00 0.00 N ATOM 339 CA VAL A 24 -2.240 7.702 -1.285 1.00 0.00 C ATOM 340 C VAL A 24 -1.779 8.667 -0.202 1.00 0.00 C ATOM 341 O VAL A 24 -0.617 8.670 0.182 1.00 0.00 O ATOM 342 CB VAL A 24 -1.832 6.264 -0.980 1.00 0.00 C ATOM 343 CG1 VAL A 24 -2.201 5.853 0.439 1.00 0.00 C ATOM 344 CG2 VAL A 24 -2.564 5.320 -1.936 1.00 0.00 C ATOM 0 H VAL A 24 -0.652 7.938 -2.610 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.328 7.745 -1.325 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.750 6.203 -1.097 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.892 4.822 0.611 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.696 6.507 1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.280 5.935 0.573 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.276 4.291 -1.722 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.640 5.431 -1.803 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.298 5.565 -2.964 1.00 0.00 H new ATOM 354 N ASN A 25 -2.685 9.496 0.303 1.00 0.00 N ATOM 355 CA ASN A 25 -2.338 10.478 1.319 1.00 0.00 C ATOM 356 C ASN A 25 -1.885 9.787 2.610 1.00 0.00 C ATOM 357 O ASN A 25 -2.299 8.657 2.875 1.00 0.00 O ATOM 358 CB ASN A 25 -3.547 11.385 1.582 1.00 0.00 C ATOM 359 CG ASN A 25 -3.633 12.522 0.571 1.00 0.00 C ATOM 360 OD1 ASN A 25 -3.577 13.691 0.938 1.00 0.00 O ATOM 361 ND2 ASN A 25 -3.758 12.200 -0.714 1.00 0.00 N ATOM 0 H ASN A 25 -3.666 9.506 0.024 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.507 11.086 0.960 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.461 10.793 1.541 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.479 11.798 2.588 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.810 12.934 -1.421 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.802 11.220 -0.992 1.00 0.00 H new ATOM 368 N PRO A 26 -1.057 10.443 3.437 1.00 0.00 N ATOM 369 CA PRO A 26 -0.732 9.920 4.747 1.00 0.00 C ATOM 370 C PRO A 26 -1.994 9.748 5.586 1.00 0.00 C ATOM 371 O PRO A 26 -2.962 10.495 5.458 1.00 0.00 O ATOM 372 CB PRO A 26 0.256 10.893 5.388 1.00 0.00 C ATOM 373 CG PRO A 26 0.149 12.167 4.554 1.00 0.00 C ATOM 374 CD PRO A 26 -0.423 11.729 3.205 1.00 0.00 C ATOM 0 HA PRO A 26 -0.279 8.931 4.675 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.004 11.082 6.432 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.270 10.494 5.372 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.500 12.898 5.036 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.124 12.638 4.432 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.143 12.457 2.832 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.364 11.646 2.456 1.00 0.00 H new ATOM 382 N GLY A 27 -1.963 8.725 6.429 1.00 0.00 N ATOM 383 CA GLY A 27 -3.054 8.315 7.289 1.00 0.00 C ATOM 384 C GLY A 27 -4.147 7.567 6.536 1.00 0.00 C ATOM 385 O GLY A 27 -5.259 7.472 7.053 1.00 0.00 O ATOM 0 H GLY A 27 -1.138 8.135 6.533 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.665 7.678 8.084 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.485 9.195 7.767 1.00 0.00 H new ATOM 389 N THR A 28 -3.866 7.007 5.353 1.00 0.00 N ATOM 390 CA THR A 28 -4.856 6.226 4.648 1.00 0.00 C ATOM 391 C THR A 28 -4.684 4.776 5.059 1.00 0.00 C ATOM 392 O THR A 28 -3.617 4.194 4.855 1.00 0.00 O ATOM 393 CB THR A 28 -4.656 6.403 3.143 1.00 0.00 C ATOM 394 OG1 THR A 28 -4.834 7.754 2.777 1.00 0.00 O ATOM 395 CG2 THR A 28 -5.675 5.581 2.372 1.00 0.00 C ATOM 0 H THR A 28 -2.967 7.086 4.878 1.00 0.00 H new ATOM 0 HA THR A 28 -5.867 6.552 4.893 1.00 0.00 H new ATOM 0 HB THR A 28 -3.644 6.075 2.905 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.977 8.225 2.837 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.519 5.718 1.302 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.558 4.527 2.624 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.681 5.907 2.637 1.00 0.00 H new ATOM 403 N ASP A 29 -5.741 4.188 5.613 1.00 0.00 N ATOM 404 CA ASP A 29 -5.770 2.770 5.888 1.00 0.00 C ATOM 405 C ASP A 29 -5.666 2.021 4.576 1.00 0.00 C ATOM 406 O ASP A 29 -6.355 2.360 3.617 1.00 0.00 O ATOM 407 CB ASP A 29 -7.079 2.408 6.577 1.00 0.00 C ATOM 408 CG ASP A 29 -7.037 1.026 7.201 1.00 0.00 C ATOM 409 OD1 ASP A 29 -6.598 0.082 6.511 1.00 0.00 O ATOM 410 OD2 ASP A 29 -7.413 0.908 8.388 1.00 0.00 O ATOM 0 H ASP A 29 -6.592 4.684 5.879 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.939 2.501 6.540 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.297 3.146 7.349 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.893 2.453 5.853 1.00 0.00 H new ATOM 415 N PHE A 30 -4.854 0.971 4.553 1.00 0.00 N ATOM 416 CA PHE A 30 -4.777 0.047 3.437 1.00 0.00 C ATOM 417 C PHE A 30 -6.158 -0.353 2.913 1.00 0.00 C ATOM 418 O PHE A 30 -6.353 -0.543 1.706 1.00 0.00 O ATOM 419 CB PHE A 30 -3.998 -1.189 3.871 1.00 0.00 C ATOM 420 CG PHE A 30 -3.255 -1.830 2.729 1.00 0.00 C ATOM 421 CD1 PHE A 30 -3.950 -2.494 1.704 1.00 0.00 C ATOM 422 CD2 PHE A 30 -1.873 -1.617 2.614 1.00 0.00 C ATOM 423 CE1 PHE A 30 -3.254 -2.955 0.578 1.00 0.00 C ATOM 424 CE2 PHE A 30 -1.168 -2.142 1.525 1.00 0.00 C ATOM 425 CZ PHE A 30 -1.863 -2.808 0.513 1.00 0.00 C ATOM 0 H PHE A 30 -4.224 0.738 5.321 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.265 0.549 2.617 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.290 -0.913 4.652 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.686 -1.914 4.306 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.016 -2.648 1.783 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.352 -1.046 3.368 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.788 -3.422 -0.236 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.095 -2.033 1.468 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.322 -3.214 -0.329 1.00 0.00 H new ATOM 435 N LYS A 31 -7.144 -0.489 3.803 1.00 0.00 N ATOM 436 CA LYS A 31 -8.456 -0.887 3.327 1.00 0.00 C ATOM 437 C LYS A 31 -9.077 0.229 2.478 1.00 0.00 C ATOM 438 O LYS A 31 -9.738 -0.044 1.480 1.00 0.00 O ATOM 439 CB LYS A 31 -9.319 -1.341 4.498 1.00 0.00 C ATOM 440 CG LYS A 31 -9.741 -0.117 5.296 1.00 0.00 C ATOM 441 CD LYS A 31 -10.327 -0.534 6.637 1.00 0.00 C ATOM 442 CE LYS A 31 -10.745 0.692 7.463 1.00 0.00 C ATOM 443 NZ LYS A 31 -11.681 1.580 6.740 1.00 0.00 N ATOM 0 H LYS A 31 -7.062 -0.337 4.808 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.374 -1.748 2.663 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.196 -1.877 4.135 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.763 -2.032 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.882 0.536 5.454 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.477 0.456 4.733 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.191 -1.179 6.475 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.593 -1.118 7.193 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.211 0.358 8.390 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.856 1.258 7.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.757 2.487 7.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.327 1.747 5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.618 1.131 6.692 1.00 0.00 H new ATOM 457 N ASP A 32 -8.829 1.478 2.881 1.00 0.00 N ATOM 458 CA ASP A 32 -9.406 2.680 2.305 1.00 0.00 C ATOM 459 C ASP A 32 -8.657 3.069 1.031 1.00 0.00 C ATOM 460 O ASP A 32 -9.174 3.849 0.233 1.00 0.00 O ATOM 461 CB ASP A 32 -9.379 3.814 3.346 1.00 0.00 C ATOM 462 CG ASP A 32 -10.247 3.520 4.567 1.00 0.00 C ATOM 463 OD1 ASP A 32 -11.218 2.741 4.446 1.00 0.00 O ATOM 464 OD2 ASP A 32 -9.915 3.993 5.670 1.00 0.00 O ATOM 0 H ASP A 32 -8.192 1.680 3.652 1.00 0.00 H new ATOM 0 HA ASP A 32 -10.444 2.492 2.031 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -8.351 3.980 3.669 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.719 4.738 2.878 1.00 0.00 H new ATOM 469 N ILE A 33 -7.449 2.534 0.809 1.00 0.00 N ATOM 470 CA ILE A 33 -6.727 2.735 -0.426 1.00 0.00 C ATOM 471 C ILE A 33 -7.612 2.294 -1.594 1.00 0.00 C ATOM 472 O ILE A 33 -8.167 1.194 -1.537 1.00 0.00 O ATOM 473 CB ILE A 33 -5.459 1.894 -0.380 1.00 0.00 C ATOM 474 CG1 ILE A 33 -4.545 2.393 0.729 1.00 0.00 C ATOM 475 CG2 ILE A 33 -4.680 1.888 -1.677 1.00 0.00 C ATOM 476 CD1 ILE A 33 -3.172 1.730 0.697 1.00 0.00 C ATOM 0 H ILE A 33 -6.957 1.953 1.488 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.464 3.785 -0.557 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.789 0.872 -0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.426 3.473 0.639 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.014 2.204 1.695 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.791 1.267 -1.565 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.305 1.486 -2.475 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.382 2.906 -1.927 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.560 2.122 1.509 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.285 0.652 0.816 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.688 1.941 -0.257 1.00 0.00 H new ATOM 488 N PRO A 34 -7.699 3.092 -2.664 1.00 0.00 N ATOM 489 CA PRO A 34 -8.453 2.728 -3.844 1.00 0.00 C ATOM 490 C PRO A 34 -7.824 1.504 -4.495 1.00 0.00 C ATOM 491 O PRO A 34 -6.609 1.430 -4.643 1.00 0.00 O ATOM 492 CB PRO A 34 -8.385 3.926 -4.791 1.00 0.00 C ATOM 493 CG PRO A 34 -7.363 4.898 -4.187 1.00 0.00 C ATOM 494 CD PRO A 34 -6.884 4.267 -2.880 1.00 0.00 C ATOM 0 HA PRO A 34 -9.487 2.484 -3.599 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.081 3.614 -5.790 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.362 4.400 -4.888 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.528 5.057 -4.870 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.816 5.873 -4.004 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.829 4.000 -2.943 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.987 4.967 -2.051 1.00 0.00 H new ATOM 502 N ASP A 35 -8.648 0.564 -4.948 1.00 0.00 N ATOM 503 CA ASP A 35 -8.187 -0.638 -5.609 1.00 0.00 C ATOM 504 C ASP A 35 -7.519 -0.331 -6.959 1.00 0.00 C ATOM 505 O ASP A 35 -6.817 -1.176 -7.508 1.00 0.00 O ATOM 506 CB ASP A 35 -9.383 -1.589 -5.694 1.00 0.00 C ATOM 507 CG ASP A 35 -9.455 -2.541 -4.500 1.00 0.00 C ATOM 508 OD1 ASP A 35 -9.074 -2.122 -3.378 1.00 0.00 O ATOM 509 OD2 ASP A 35 -9.894 -3.687 -4.727 1.00 0.00 O ATOM 0 H ASP A 35 -9.663 0.622 -4.863 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.394 -1.125 -5.041 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.303 -1.007 -5.748 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.318 -2.169 -6.615 1.00 0.00 H new ATOM 514 N ASP A 36 -7.679 0.901 -7.454 1.00 0.00 N ATOM 515 CA ASP A 36 -6.973 1.429 -8.616 1.00 0.00 C ATOM 516 C ASP A 36 -5.476 1.644 -8.342 1.00 0.00 C ATOM 517 O ASP A 36 -4.681 1.779 -9.270 1.00 0.00 O ATOM 518 CB ASP A 36 -7.657 2.710 -9.099 1.00 0.00 C ATOM 519 CG ASP A 36 -8.128 2.630 -10.547 1.00 0.00 C ATOM 520 OD1 ASP A 36 -9.064 1.839 -10.792 1.00 0.00 O ATOM 521 OD2 ASP A 36 -7.572 3.385 -11.372 1.00 0.00 O ATOM 0 H ASP A 36 -8.324 1.575 -7.041 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.025 0.686 -9.412 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.512 2.922 -8.457 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.965 3.545 -8.994 1.00 0.00 H new ATOM 526 N TRP A 37 -5.090 1.728 -7.065 1.00 0.00 N ATOM 527 CA TRP A 37 -3.720 2.001 -6.656 1.00 0.00 C ATOM 528 C TRP A 37 -2.770 0.860 -7.035 1.00 0.00 C ATOM 529 O TRP A 37 -3.170 -0.294 -7.180 1.00 0.00 O ATOM 530 CB TRP A 37 -3.697 2.246 -5.148 1.00 0.00 C ATOM 531 CG TRP A 37 -2.358 2.360 -4.488 1.00 0.00 C ATOM 532 CD1 TRP A 37 -1.587 3.466 -4.377 1.00 0.00 C ATOM 533 CD2 TRP A 37 -1.629 1.297 -3.815 1.00 0.00 C ATOM 534 NE1 TRP A 37 -0.508 3.188 -3.560 1.00 0.00 N ATOM 535 CE2 TRP A 37 -0.470 1.853 -3.207 1.00 0.00 C ATOM 536 CE3 TRP A 37 -1.854 -0.085 -3.645 1.00 0.00 C ATOM 537 CZ2 TRP A 37 0.404 1.084 -2.426 1.00 0.00 C ATOM 538 CZ3 TRP A 37 -0.966 -0.873 -2.888 1.00 0.00 C ATOM 539 CH2 TRP A 37 0.153 -0.289 -2.268 1.00 0.00 C ATOM 0 H TRP A 37 -5.732 1.606 -6.282 1.00 0.00 H new ATOM 0 HA TRP A 37 -3.368 2.888 -7.183 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.250 3.163 -4.948 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -4.242 1.434 -4.667 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -1.784 4.416 -4.852 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.175 3.882 -3.256 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.718 -0.545 -4.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.260 1.542 -1.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.145 -1.933 -2.783 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.818 -0.895 -1.671 1.00 0.00 H new ATOM 550 N VAL A 38 -1.488 1.212 -7.149 1.00 0.00 N ATOM 551 CA VAL A 38 -0.375 0.351 -7.521 1.00 0.00 C ATOM 552 C VAL A 38 0.766 0.510 -6.509 1.00 0.00 C ATOM 553 O VAL A 38 0.908 1.579 -5.916 1.00 0.00 O ATOM 554 CB VAL A 38 0.064 0.678 -8.957 1.00 0.00 C ATOM 555 CG1 VAL A 38 -0.802 -0.098 -9.956 1.00 0.00 C ATOM 556 CG2 VAL A 38 0.000 2.179 -9.282 1.00 0.00 C ATOM 0 H VAL A 38 -1.185 2.170 -6.971 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.680 -0.695 -7.499 1.00 0.00 H new ATOM 0 HB VAL A 38 1.108 0.377 -9.040 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.486 0.138 -10.972 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.690 -1.168 -9.781 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.847 0.183 -9.827 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.322 2.343 -10.310 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.024 2.534 -9.162 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.656 2.726 -8.605 1.00 0.00 H new ATOM 566 N CYS A 39 1.556 -0.549 -6.292 1.00 0.00 N ATOM 567 CA CYS A 39 2.616 -0.562 -5.291 1.00 0.00 C ATOM 568 C CYS A 39 3.778 0.298 -5.804 1.00 0.00 C ATOM 569 O CYS A 39 4.097 0.255 -6.997 1.00 0.00 O ATOM 570 CB CYS A 39 3.003 -1.999 -4.993 1.00 0.00 C ATOM 571 SG CYS A 39 4.506 -2.198 -3.981 1.00 0.00 S ATOM 0 H CYS A 39 1.473 -1.423 -6.812 1.00 0.00 H new ATOM 0 HA CYS A 39 2.289 -0.129 -4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.172 -2.485 -4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.147 -2.524 -5.937 1.00 0.00 H new ATOM 576 N PRO A 40 4.407 1.118 -4.945 1.00 0.00 N ATOM 577 CA PRO A 40 5.538 1.932 -5.345 1.00 0.00 C ATOM 578 C PRO A 40 6.647 1.046 -5.917 1.00 0.00 C ATOM 579 O PRO A 40 7.281 0.286 -5.190 1.00 0.00 O ATOM 580 CB PRO A 40 5.974 2.701 -4.093 1.00 0.00 C ATOM 581 CG PRO A 40 5.417 1.870 -2.939 1.00 0.00 C ATOM 582 CD PRO A 40 4.133 1.289 -3.527 1.00 0.00 C ATOM 0 HA PRO A 40 5.286 2.636 -6.138 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.059 2.788 -4.035 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.572 3.714 -4.086 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.111 1.088 -2.632 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.218 2.482 -2.059 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.880 0.339 -3.057 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.288 1.959 -3.367 1.00 0.00 H new ATOM 590 N LEU A 41 6.878 1.175 -7.227 1.00 0.00 N ATOM 591 CA LEU A 41 7.881 0.453 -8.004 1.00 0.00 C ATOM 592 C LEU A 41 7.428 -0.974 -8.356 1.00 0.00 C ATOM 593 O LEU A 41 8.259 -1.784 -8.762 1.00 0.00 O ATOM 594 CB LEU A 41 9.274 0.468 -7.335 1.00 0.00 C ATOM 595 CG LEU A 41 9.717 1.825 -6.754 1.00 0.00 C ATOM 596 CD1 LEU A 41 11.145 1.712 -6.210 1.00 0.00 C ATOM 597 CD2 LEU A 41 9.661 2.949 -7.798 1.00 0.00 C ATOM 0 H LEU A 41 6.339 1.822 -7.802 1.00 0.00 H new ATOM 0 HA LEU A 41 7.983 0.994 -8.945 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.281 -0.270 -6.533 1.00 0.00 H new ATOM 0 HB3 LEU A 41 10.014 0.148 -8.069 1.00 0.00 H new ATOM 0 HG LEU A 41 9.023 2.078 -5.953 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.455 2.673 -5.800 1.00 0.00 H new ATOM 0 HD12 LEU A 41 11.177 0.956 -5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.820 1.427 -7.017 1.00 0.00 H new ATOM 0 HD21 LEU A 41 9.982 3.886 -7.342 1.00 0.00 H new ATOM 0 HD22 LEU A 41 10.321 2.706 -8.630 1.00 0.00 H new ATOM 0 HD23 LEU A 41 8.640 3.055 -8.164 1.00 0.00 H new ATOM 609 N CYS A 42 6.130 -1.283 -8.246 1.00 0.00 N ATOM 610 CA CYS A 42 5.605 -2.630 -8.438 1.00 0.00 C ATOM 611 C CYS A 42 4.189 -2.530 -9.027 1.00 0.00 C ATOM 612 O CYS A 42 3.193 -2.270 -8.349 1.00 0.00 O ATOM 613 CB CYS A 42 5.743 -3.361 -7.125 1.00 0.00 C ATOM 614 SG CYS A 42 4.707 -4.833 -6.910 1.00 0.00 S ATOM 0 H CYS A 42 5.412 -0.595 -8.019 1.00 0.00 H new ATOM 0 HA CYS A 42 6.158 -3.224 -9.166 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.785 -3.656 -7.006 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.516 -2.663 -6.320 1.00 0.00 H new ATOM 619 N GLY A 43 4.091 -2.715 -10.347 1.00 0.00 N ATOM 620 CA GLY A 43 2.836 -2.597 -11.076 1.00 0.00 C ATOM 621 C GLY A 43 1.964 -3.840 -10.907 1.00 0.00 C ATOM 622 O GLY A 43 1.527 -4.418 -11.899 1.00 0.00 O ATOM 0 H GLY A 43 4.888 -2.952 -10.938 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.292 -1.721 -10.724 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.044 -2.440 -12.134 1.00 0.00 H new ATOM 626 N VAL A 44 1.711 -4.243 -9.659 1.00 0.00 N ATOM 627 CA VAL A 44 0.819 -5.341 -9.317 1.00 0.00 C ATOM 628 C VAL A 44 -0.521 -4.739 -8.902 1.00 0.00 C ATOM 629 O VAL A 44 -1.496 -4.840 -9.643 1.00 0.00 O ATOM 630 CB VAL A 44 1.465 -6.227 -8.233 1.00 0.00 C ATOM 631 CG1 VAL A 44 0.476 -7.236 -7.633 1.00 0.00 C ATOM 632 CG2 VAL A 44 2.640 -6.998 -8.849 1.00 0.00 C ATOM 0 H VAL A 44 2.134 -3.801 -8.843 1.00 0.00 H new ATOM 0 HA VAL A 44 0.642 -6.000 -10.167 1.00 0.00 H new ATOM 0 HB VAL A 44 1.799 -5.569 -7.431 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.982 -7.835 -6.875 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.357 -6.702 -7.177 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.100 -7.889 -8.420 1.00 0.00 H new ATOM 0 HG21 VAL A 44 3.102 -7.627 -8.088 1.00 0.00 H new ATOM 0 HG22 VAL A 44 2.277 -7.623 -9.665 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.377 -6.292 -9.233 1.00 0.00 H new ATOM 642 N GLY A 45 -0.563 -4.101 -7.730 1.00 0.00 N ATOM 643 CA GLY A 45 -1.787 -3.591 -7.138 1.00 0.00 C ATOM 644 C GLY A 45 -1.915 -4.102 -5.710 1.00 0.00 C ATOM 645 O GLY A 45 -0.943 -4.574 -5.122 1.00 0.00 O ATOM 0 H GLY A 45 0.267 -3.925 -7.164 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.780 -2.501 -7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.647 -3.908 -7.727 1.00 0.00 H new ATOM 649 N LYS A 46 -3.126 -4.006 -5.166 1.00 0.00 N ATOM 650 CA LYS A 46 -3.491 -4.642 -3.913 1.00 0.00 C ATOM 651 C LYS A 46 -3.953 -6.076 -4.220 1.00 0.00 C ATOM 652 O LYS A 46 -4.216 -6.394 -5.376 1.00 0.00 O ATOM 653 CB LYS A 46 -4.638 -3.854 -3.265 1.00 0.00 C ATOM 654 CG LYS A 46 -4.515 -2.329 -3.283 1.00 0.00 C ATOM 655 CD LYS A 46 -5.814 -1.684 -2.781 1.00 0.00 C ATOM 656 CE LYS A 46 -5.963 -1.739 -1.260 1.00 0.00 C ATOM 657 NZ LYS A 46 -7.294 -1.257 -0.826 1.00 0.00 N ATOM 0 H LYS A 46 -3.887 -3.477 -5.592 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.642 -4.662 -3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.566 -4.127 -3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.730 -4.177 -2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.680 -2.017 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.298 -1.987 -4.295 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.845 -0.644 -3.106 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.664 -2.187 -3.242 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.816 -2.763 -0.916 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.186 -1.132 -0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.235 -0.907 0.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.605 -0.486 -1.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.978 -2.039 -0.873 1.00 0.00 H new ATOM 671 N ASP A 47 -4.113 -6.906 -3.184 1.00 0.00 N ATOM 672 CA ASP A 47 -4.772 -8.212 -3.255 1.00 0.00 C ATOM 673 C ASP A 47 -5.117 -8.653 -1.833 1.00 0.00 C ATOM 674 O ASP A 47 -6.234 -8.460 -1.362 1.00 0.00 O ATOM 675 CB ASP A 47 -3.879 -9.272 -3.939 1.00 0.00 C ATOM 676 CG ASP A 47 -4.261 -9.574 -5.382 1.00 0.00 C ATOM 677 OD1 ASP A 47 -5.470 -9.789 -5.617 1.00 0.00 O ATOM 678 OD2 ASP A 47 -3.324 -9.683 -6.202 1.00 0.00 O ATOM 0 H ASP A 47 -3.778 -6.680 -2.247 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.675 -8.119 -3.859 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.844 -8.930 -3.913 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -3.924 -10.196 -3.362 1.00 0.00 H new ATOM 683 N GLN A 48 -4.125 -9.236 -1.152 1.00 0.00 N ATOM 684 CA GLN A 48 -4.264 -9.884 0.148 1.00 0.00 C ATOM 685 C GLN A 48 -3.801 -8.942 1.259 1.00 0.00 C ATOM 686 O GLN A 48 -4.530 -8.736 2.223 1.00 0.00 O ATOM 687 CB GLN A 48 -3.472 -11.207 0.140 1.00 0.00 C ATOM 688 CG GLN A 48 -4.376 -12.430 0.348 1.00 0.00 C ATOM 689 CD GLN A 48 -4.864 -12.587 1.787 1.00 0.00 C ATOM 690 OE1 GLN A 48 -4.548 -11.789 2.660 1.00 0.00 O ATOM 691 NE2 GLN A 48 -5.634 -13.637 2.058 1.00 0.00 N ATOM 0 H GLN A 48 -3.170 -9.269 -1.508 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.311 -10.116 0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.944 -11.306 -0.808 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.716 -11.180 0.925 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.239 -12.351 -0.314 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.832 -13.328 0.057 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.886 -14.290 1.316 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.973 -13.789 3.008 1.00 0.00 H new ATOM 700 N PHE A 49 -2.603 -8.365 1.085 1.00 0.00 N ATOM 701 CA PHE A 49 -1.971 -7.400 1.983 1.00 0.00 C ATOM 702 C PHE A 49 -1.979 -7.860 3.447 1.00 0.00 C ATOM 703 O PHE A 49 -2.903 -7.584 4.209 1.00 0.00 O ATOM 704 CB PHE A 49 -2.504 -5.973 1.759 1.00 0.00 C ATOM 705 CG PHE A 49 -4.014 -5.788 1.762 1.00 0.00 C ATOM 706 CD1 PHE A 49 -4.747 -5.972 0.575 1.00 0.00 C ATOM 707 CD2 PHE A 49 -4.686 -5.385 2.929 1.00 0.00 C ATOM 708 CE1 PHE A 49 -6.137 -5.775 0.559 1.00 0.00 C ATOM 709 CE2 PHE A 49 -6.073 -5.160 2.912 1.00 0.00 C ATOM 710 CZ PHE A 49 -6.800 -5.357 1.726 1.00 0.00 C ATOM 0 H PHE A 49 -2.023 -8.572 0.272 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.914 -7.355 1.721 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -2.083 -5.330 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -2.121 -5.615 0.803 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.237 -6.267 -0.330 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.132 -5.247 3.846 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -6.696 -5.944 -0.349 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -6.579 -4.836 3.809 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.867 -5.188 1.711 1.00 0.00 H new ATOM 720 N GLU A 50 -0.905 -8.533 3.863 1.00 0.00 N ATOM 721 CA GLU A 50 -0.775 -9.031 5.221 1.00 0.00 C ATOM 722 C GLU A 50 -0.475 -7.840 6.119 1.00 0.00 C ATOM 723 O GLU A 50 0.320 -6.987 5.739 1.00 0.00 O ATOM 724 CB GLU A 50 0.360 -10.053 5.273 1.00 0.00 C ATOM 725 CG GLU A 50 -0.013 -11.317 4.483 1.00 0.00 C ATOM 726 CD GLU A 50 1.173 -12.254 4.304 1.00 0.00 C ATOM 727 OE1 GLU A 50 1.854 -12.510 5.319 1.00 0.00 O ATOM 728 OE2 GLU A 50 1.370 -12.703 3.154 1.00 0.00 O ATOM 0 H GLU A 50 -0.106 -8.744 3.265 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.689 -9.522 5.555 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.269 -9.616 4.861 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.573 -10.315 6.309 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -0.815 -11.843 5.001 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.399 -11.031 3.505 1.00 0.00 H new ATOM 735 N GLU A 51 -1.104 -7.762 7.288 1.00 0.00 N ATOM 736 CA GLU A 51 -0.892 -6.693 8.231 1.00 0.00 C ATOM 737 C GLU A 51 0.447 -6.942 8.922 1.00 0.00 C ATOM 738 O GLU A 51 0.743 -8.065 9.328 1.00 0.00 O ATOM 739 CB GLU A 51 -2.080 -6.704 9.201 1.00 0.00 C ATOM 740 CG GLU A 51 -1.915 -5.700 10.336 1.00 0.00 C ATOM 741 CD GLU A 51 -3.158 -5.606 11.219 1.00 0.00 C ATOM 742 OE1 GLU A 51 -3.915 -6.599 11.257 1.00 0.00 O ATOM 743 OE2 GLU A 51 -3.334 -4.542 11.850 1.00 0.00 O ATOM 0 H GLU A 51 -1.783 -8.455 7.602 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.843 -5.708 7.766 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.995 -6.481 8.652 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.195 -7.704 9.619 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.059 -5.986 10.948 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.695 -4.718 9.919 1.00 0.00 H new ATOM 750 N VAL A 52 1.253 -5.893 9.046 1.00 0.00 N ATOM 751 CA VAL A 52 2.509 -5.885 9.743 1.00 0.00 C ATOM 752 C VAL A 52 2.221 -5.224 11.087 1.00 0.00 C ATOM 753 O VAL A 52 1.855 -4.049 11.125 1.00 0.00 O ATOM 754 CB VAL A 52 3.497 -5.080 8.887 1.00 0.00 C ATOM 755 CG1 VAL A 52 4.723 -4.672 9.696 1.00 0.00 C ATOM 756 CG2 VAL A 52 3.927 -5.867 7.655 1.00 0.00 C ATOM 0 H VAL A 52 1.025 -4.986 8.638 1.00 0.00 H new ATOM 0 HA VAL A 52 2.943 -6.871 9.910 1.00 0.00 H new ATOM 0 HB VAL A 52 2.980 -4.178 8.560 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.404 -4.103 9.063 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.413 -4.056 10.540 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.229 -5.564 10.064 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.626 -5.271 7.069 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.411 -6.793 7.965 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.052 -6.100 7.049 1.00 0.00 H new ATOM 766 N GLU A 53 2.379 -5.977 12.176 1.00 0.00 N ATOM 767 CA GLU A 53 2.155 -5.550 13.547 1.00 0.00 C ATOM 768 C GLU A 53 3.204 -4.556 14.077 1.00 0.00 C ATOM 769 O GLU A 53 3.798 -4.746 15.137 1.00 0.00 O ATOM 770 CB GLU A 53 2.017 -6.803 14.412 1.00 0.00 C ATOM 771 CG GLU A 53 3.215 -7.770 14.390 1.00 0.00 C ATOM 772 CD GLU A 53 2.905 -9.026 15.195 1.00 0.00 C ATOM 773 OE1 GLU A 53 2.143 -9.859 14.659 1.00 0.00 O ATOM 774 OE2 GLU A 53 3.419 -9.125 16.329 1.00 0.00 O ATOM 0 H GLU A 53 2.682 -6.949 12.117 1.00 0.00 H new ATOM 0 HA GLU A 53 1.232 -4.971 13.588 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.844 -6.493 15.442 1.00 0.00 H new ATOM 0 HB3 GLU A 53 1.129 -7.347 14.090 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.452 -8.040 13.361 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.096 -7.276 14.801 1.00 0.00 H new ATOM 781 N GLU A 54 3.362 -3.458 13.348 1.00 0.00 N ATOM 782 CA GLU A 54 3.981 -2.217 13.773 1.00 0.00 C ATOM 783 C GLU A 54 2.886 -1.141 13.810 1.00 0.00 C ATOM 784 O GLU A 54 1.727 -1.499 14.124 1.00 0.00 O ATOM 785 CB GLU A 54 5.094 -1.829 12.793 1.00 0.00 C ATOM 786 CG GLU A 54 6.214 -2.876 12.679 1.00 0.00 C ATOM 787 CD GLU A 54 7.591 -2.226 12.625 1.00 0.00 C ATOM 788 OE1 GLU A 54 7.738 -1.301 11.793 1.00 0.00 O ATOM 789 OE2 GLU A 54 8.464 -2.633 13.417 1.00 0.00 O ATOM 790 OXT GLU A 54 3.210 0.021 13.479 1.00 0.00 O ATOM 0 H GLU A 54 3.039 -3.412 12.382 1.00 0.00 H new ATOM 0 HA GLU A 54 4.431 -2.324 14.760 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.658 -1.669 11.807 1.00 0.00 H new ATOM 0 HB3 GLU A 54 5.528 -0.880 13.108 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.165 -3.555 13.530 1.00 0.00 H new ATOM 0 HG3 GLU A 54 6.060 -3.477 11.783 1.00 0.00 H new TER 797 GLU A 54 HETATM 798 FE FE A 55 5.135 -4.339 -4.710 1.00 0.00 FE