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 CE :methyl 163:sc= 0 (180deg=-0.26) USER MOD Set 1.2: A 4 TYR OH : rot -117:sc= 1.24 USER MOD Single : A 1 MET N :NH3+ 151:sc= -0.541 (180deg=-1.27!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 159:sc= 1.24 (180deg=0.977) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -40:sc= 0.101 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -10:sc= 1.11 USER MOD Single : A 14 ASN : amide:sc= -1.94 K(o=-1.9,f=-10!) USER MOD Single : A 22 ASN : amide:sc= -0.488 K(o=-0.49,f=-1.7!) USER MOD Single : A 25 ASN : amide:sc=-0.00777 X(o=-0.0078,f=0) USER MOD Single : A 28 THR OG1 : rot 91:sc= 1.24 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -160:sc= 2.43 (180deg=1.8) USER MOD Single : A 48 GLN : amide:sc= -0.0149 K(o=-0.015,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.820 3.668 11.699 1.00 0.00 N ATOM 2 CA MET A 1 -2.653 2.454 11.594 1.00 0.00 C ATOM 3 C MET A 1 -1.664 1.325 11.334 1.00 0.00 C ATOM 4 O MET A 1 -0.491 1.638 11.142 1.00 0.00 O ATOM 5 CB MET A 1 -3.696 2.607 10.466 1.00 0.00 C ATOM 6 CG MET A 1 -4.876 1.634 10.519 1.00 0.00 C ATOM 7 SD MET A 1 -4.699 0.149 9.493 1.00 0.00 S ATOM 8 CE MET A 1 -6.114 -0.817 10.062 1.00 0.00 C ATOM 0 H1 MET A 1 -2.371 4.495 11.391 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.521 3.800 12.686 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.980 3.566 11.094 1.00 0.00 H new ATOM 0 HA MET A 1 -3.236 2.258 12.494 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.086 3.625 10.492 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.190 2.484 9.509 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.026 1.326 11.554 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.777 2.164 10.211 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.329 -1.606 9.341 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.885 -1.262 11.030 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.983 -0.167 10.159 1.00 0.00 H new ATOM 20 N LYS A 2 -2.087 0.062 11.345 1.00 0.00 N ATOM 21 CA LYS A 2 -1.166 -1.014 11.042 1.00 0.00 C ATOM 22 C LYS A 2 -0.640 -0.914 9.613 1.00 0.00 C ATOM 23 O LYS A 2 -1.375 -0.601 8.680 1.00 0.00 O ATOM 24 CB LYS A 2 -1.822 -2.375 11.235 1.00 0.00 C ATOM 25 CG LYS A 2 -2.134 -2.672 12.708 1.00 0.00 C ATOM 26 CD LYS A 2 -1.589 -4.070 13.043 1.00 0.00 C ATOM 27 CE LYS A 2 -2.401 -4.822 14.099 1.00 0.00 C ATOM 28 NZ LYS A 2 -2.241 -4.244 15.446 1.00 0.00 N ATOM 0 H LYS A 2 -3.041 -0.230 11.556 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.331 -0.916 11.736 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.745 -2.416 10.656 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.165 -3.151 10.842 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.676 -1.921 13.352 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.209 -2.631 12.885 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.561 -4.665 12.130 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.561 -3.973 13.392 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.455 -4.806 13.822 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.091 -5.867 14.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.810 -4.787 16.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.239 -4.282 15.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.561 -3.254 15.439 1.00 0.00 H new ATOM 42 N LYS A 3 0.643 -1.211 9.459 1.00 0.00 N ATOM 43 CA LYS A 3 1.314 -1.326 8.182 1.00 0.00 C ATOM 44 C LYS A 3 0.844 -2.586 7.461 1.00 0.00 C ATOM 45 O LYS A 3 0.146 -3.406 8.054 1.00 0.00 O ATOM 46 CB LYS A 3 2.815 -1.321 8.465 1.00 0.00 C ATOM 47 CG LYS A 3 3.180 0.024 9.101 1.00 0.00 C ATOM 48 CD LYS A 3 4.638 0.064 9.562 1.00 0.00 C ATOM 49 CE LYS A 3 4.912 1.395 10.280 1.00 0.00 C ATOM 50 NZ LYS A 3 5.912 1.252 11.355 1.00 0.00 N ATOM 0 H LYS A 3 1.262 -1.384 10.251 1.00 0.00 H new ATOM 0 HA LYS A 3 1.078 -0.495 7.517 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.078 -2.141 9.133 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.376 -1.469 7.542 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.005 0.824 8.382 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.526 0.212 9.952 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.842 -0.771 10.232 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.304 -0.044 8.706 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.262 2.131 9.556 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.982 1.778 10.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.327 2.181 11.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.453 0.874 12.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.662 0.600 11.047 1.00 0.00 H new ATOM 64 N TYR A 4 1.231 -2.751 6.193 1.00 0.00 N ATOM 65 CA TYR A 4 0.980 -3.980 5.442 1.00 0.00 C ATOM 66 C TYR A 4 2.186 -4.299 4.556 1.00 0.00 C ATOM 67 O TYR A 4 2.694 -3.401 3.887 1.00 0.00 O ATOM 68 CB TYR A 4 -0.303 -3.930 4.580 1.00 0.00 C ATOM 69 CG TYR A 4 -1.635 -3.836 5.314 1.00 0.00 C ATOM 70 CD1 TYR A 4 -1.974 -2.702 6.077 1.00 0.00 C ATOM 71 CD2 TYR A 4 -2.551 -4.904 5.238 1.00 0.00 C ATOM 72 CE1 TYR A 4 -3.105 -2.724 6.912 1.00 0.00 C ATOM 73 CE2 TYR A 4 -3.675 -4.931 6.083 1.00 0.00 C ATOM 74 CZ TYR A 4 -3.909 -3.871 6.974 1.00 0.00 C ATOM 75 OH TYR A 4 -4.951 -3.924 7.849 1.00 0.00 O ATOM 0 H TYR A 4 1.726 -2.036 5.660 1.00 0.00 H new ATOM 0 HA TYR A 4 0.826 -4.767 6.180 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.226 -3.074 3.910 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.325 -4.823 3.955 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.364 -1.813 6.021 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.390 -5.703 4.530 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.355 -1.857 7.506 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.358 -5.767 6.047 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.799 -4.645 8.495 1.00 0.00 H new ATOM 85 N THR A 5 2.643 -5.556 4.535 1.00 0.00 N ATOM 86 CA THR A 5 3.708 -5.992 3.634 1.00 0.00 C ATOM 87 C THR A 5 3.148 -6.398 2.266 1.00 0.00 C ATOM 88 O THR A 5 1.983 -6.786 2.169 1.00 0.00 O ATOM 89 CB THR A 5 4.559 -7.099 4.277 1.00 0.00 C ATOM 90 OG1 THR A 5 5.713 -7.299 3.485 1.00 0.00 O ATOM 91 CG2 THR A 5 3.803 -8.420 4.459 1.00 0.00 C ATOM 0 H THR A 5 2.285 -6.295 5.141 1.00 0.00 H new ATOM 0 HA THR A 5 4.373 -5.147 3.459 1.00 0.00 H new ATOM 0 HB THR A 5 4.828 -6.769 5.280 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.266 -8.002 3.885 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.463 -9.157 4.918 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.937 -8.258 5.101 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.471 -8.786 3.488 1.00 0.00 H new ATOM 99 N CYS A 6 3.993 -6.304 1.231 1.00 0.00 N ATOM 100 CA CYS A 6 3.720 -6.780 -0.125 1.00 0.00 C ATOM 101 C CYS A 6 3.837 -8.307 -0.119 1.00 0.00 C ATOM 102 O CYS A 6 4.308 -8.894 0.855 1.00 0.00 O ATOM 103 CB CYS A 6 4.704 -6.140 -1.089 1.00 0.00 C ATOM 104 SG CYS A 6 4.304 -6.360 -2.860 1.00 0.00 S ATOM 0 H CYS A 6 4.916 -5.879 1.321 1.00 0.00 H new ATOM 0 HA CYS A 6 2.717 -6.504 -0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.758 -5.073 -0.874 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.695 -6.554 -0.901 1.00 0.00 H new ATOM 109 N THR A 7 3.428 -8.950 -1.214 1.00 0.00 N ATOM 110 CA THR A 7 3.523 -10.395 -1.397 1.00 0.00 C ATOM 111 C THR A 7 4.272 -10.725 -2.700 1.00 0.00 C ATOM 112 O THR A 7 4.202 -11.844 -3.203 1.00 0.00 O ATOM 113 CB THR A 7 2.107 -10.994 -1.286 1.00 0.00 C ATOM 114 OG1 THR A 7 2.145 -12.397 -1.127 1.00 0.00 O ATOM 115 CG2 THR A 7 1.215 -10.640 -2.480 1.00 0.00 C ATOM 0 H THR A 7 3.014 -8.469 -2.013 1.00 0.00 H new ATOM 0 HA THR A 7 4.122 -10.861 -0.615 1.00 0.00 H new ATOM 0 HB THR A 7 1.669 -10.544 -0.395 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.840 -12.773 -1.707 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.231 -11.090 -2.345 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.113 -9.557 -2.549 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.666 -11.021 -3.396 1.00 0.00 H new ATOM 123 N VAL A 8 4.996 -9.745 -3.258 1.00 0.00 N ATOM 124 CA VAL A 8 5.746 -9.893 -4.500 1.00 0.00 C ATOM 125 C VAL A 8 7.158 -9.335 -4.314 1.00 0.00 C ATOM 126 O VAL A 8 8.125 -10.081 -4.459 1.00 0.00 O ATOM 127 CB VAL A 8 4.975 -9.231 -5.655 1.00 0.00 C ATOM 128 CG1 VAL A 8 5.784 -9.225 -6.960 1.00 0.00 C ATOM 129 CG2 VAL A 8 3.655 -9.978 -5.889 1.00 0.00 C ATOM 0 H VAL A 8 5.074 -8.814 -2.848 1.00 0.00 H new ATOM 0 HA VAL A 8 5.854 -10.946 -4.761 1.00 0.00 H new ATOM 0 HB VAL A 8 4.785 -8.196 -5.370 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.201 -8.748 -7.748 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.712 -8.673 -6.810 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.015 -10.250 -7.250 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.111 -9.507 -6.708 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.865 -11.017 -6.143 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.050 -9.941 -4.983 1.00 0.00 H new ATOM 139 N CYS A 9 7.285 -8.044 -3.995 1.00 0.00 N ATOM 140 CA CYS A 9 8.573 -7.418 -3.728 1.00 0.00 C ATOM 141 C CYS A 9 8.821 -7.404 -2.214 1.00 0.00 C ATOM 142 O CYS A 9 9.391 -8.344 -1.665 1.00 0.00 O ATOM 143 CB CYS A 9 8.630 -6.063 -4.404 1.00 0.00 C ATOM 144 SG CYS A 9 7.129 -5.070 -4.140 1.00 0.00 S ATOM 0 H CYS A 9 6.493 -7.406 -3.916 1.00 0.00 H new ATOM 0 HA CYS A 9 9.397 -7.988 -4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.493 -5.513 -4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.782 -6.204 -5.474 1.00 0.00 H new ATOM 149 N GLY A 10 8.377 -6.348 -1.536 1.00 0.00 N ATOM 150 CA GLY A 10 8.448 -6.180 -0.090 1.00 0.00 C ATOM 151 C GLY A 10 8.213 -4.719 0.295 1.00 0.00 C ATOM 152 O GLY A 10 8.737 -4.247 1.305 1.00 0.00 O ATOM 0 H GLY A 10 7.939 -5.553 -2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.703 -6.813 0.392 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.424 -6.504 0.272 1.00 0.00 H new ATOM 156 N TYR A 11 7.441 -3.981 -0.509 1.00 0.00 N ATOM 157 CA TYR A 11 7.302 -2.542 -0.368 1.00 0.00 C ATOM 158 C TYR A 11 6.295 -2.250 0.746 1.00 0.00 C ATOM 159 O TYR A 11 5.157 -1.886 0.466 1.00 0.00 O ATOM 160 CB TYR A 11 6.911 -1.940 -1.732 1.00 0.00 C ATOM 161 CG TYR A 11 7.374 -0.512 -1.958 1.00 0.00 C ATOM 162 CD1 TYR A 11 6.836 0.548 -1.202 1.00 0.00 C ATOM 163 CD2 TYR A 11 8.340 -0.242 -2.947 1.00 0.00 C ATOM 164 CE1 TYR A 11 7.284 1.863 -1.417 1.00 0.00 C ATOM 165 CE2 TYR A 11 8.783 1.075 -3.162 1.00 0.00 C ATOM 166 CZ TYR A 11 8.254 2.127 -2.397 1.00 0.00 C ATOM 167 OH TYR A 11 8.673 3.406 -2.613 1.00 0.00 O ATOM 0 H TYR A 11 6.896 -4.374 -1.277 1.00 0.00 H new ATOM 0 HA TYR A 11 8.241 -2.071 -0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.322 -2.569 -2.521 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.826 -1.974 -1.830 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.079 0.350 -0.457 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.742 -1.049 -3.542 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.881 2.672 -0.827 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.530 1.277 -3.915 1.00 0.00 H new ATOM 0 HH TYR A 11 9.347 3.414 -3.324 1.00 0.00 H new ATOM 177 N ILE A 12 6.696 -2.454 2.007 1.00 0.00 N ATOM 178 CA ILE A 12 5.831 -2.248 3.169 1.00 0.00 C ATOM 179 C ILE A 12 5.066 -0.929 3.055 1.00 0.00 C ATOM 180 O ILE A 12 5.653 0.148 3.124 1.00 0.00 O ATOM 181 CB ILE A 12 6.613 -2.387 4.495 1.00 0.00 C ATOM 182 CG1 ILE A 12 6.734 -3.897 4.782 1.00 0.00 C ATOM 183 CG2 ILE A 12 5.928 -1.656 5.677 1.00 0.00 C ATOM 184 CD1 ILE A 12 7.774 -4.264 5.844 1.00 0.00 C ATOM 0 H ILE A 12 7.636 -2.768 2.248 1.00 0.00 H new ATOM 0 HA ILE A 12 5.083 -3.040 3.183 1.00 0.00 H new ATOM 0 HB ILE A 12 7.591 -1.917 4.392 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.761 -4.272 5.101 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.985 -4.411 3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.523 -1.789 6.581 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.846 -0.593 5.449 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.932 -2.071 5.834 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.789 -5.345 5.980 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.758 -3.925 5.522 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.516 -3.784 6.788 1.00 0.00 H new ATOM 196 N TYR A 13 3.747 -1.034 2.894 1.00 0.00 N ATOM 197 CA TYR A 13 2.867 0.111 2.917 1.00 0.00 C ATOM 198 C TYR A 13 2.763 0.563 4.363 1.00 0.00 C ATOM 199 O TYR A 13 2.549 -0.261 5.259 1.00 0.00 O ATOM 200 CB TYR A 13 1.485 -0.271 2.388 1.00 0.00 C ATOM 201 CG TYR A 13 0.486 0.867 2.487 1.00 0.00 C ATOM 202 CD1 TYR A 13 -0.202 1.102 3.690 1.00 0.00 C ATOM 203 CD2 TYR A 13 0.371 1.790 1.436 1.00 0.00 C ATOM 204 CE1 TYR A 13 -0.989 2.256 3.842 1.00 0.00 C ATOM 205 CE2 TYR A 13 -0.264 3.026 1.658 1.00 0.00 C ATOM 206 CZ TYR A 13 -0.954 3.262 2.862 1.00 0.00 C ATOM 207 OH TYR A 13 -1.725 4.385 2.996 1.00 0.00 O ATOM 0 H TYR A 13 3.268 -1.922 2.744 1.00 0.00 H new ATOM 0 HA TYR A 13 3.256 0.909 2.285 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.572 -0.583 1.347 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.110 -1.128 2.948 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.125 0.393 4.501 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.768 1.552 0.460 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.620 2.370 4.711 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.222 3.796 0.902 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.351 4.265 3.741 1.00 0.00 H new ATOM 217 N ASN A 14 2.877 1.873 4.575 1.00 0.00 N ATOM 218 CA ASN A 14 2.732 2.485 5.877 1.00 0.00 C ATOM 219 C ASN A 14 1.631 3.540 5.821 1.00 0.00 C ATOM 220 O ASN A 14 1.799 4.542 5.138 1.00 0.00 O ATOM 221 CB ASN A 14 4.077 3.068 6.303 1.00 0.00 C ATOM 222 CG ASN A 14 3.982 3.799 7.634 1.00 0.00 C ATOM 223 OD1 ASN A 14 2.926 3.889 8.252 1.00 0.00 O ATOM 224 ND2 ASN A 14 5.104 4.335 8.080 1.00 0.00 N ATOM 0 H ASN A 14 3.076 2.541 3.830 1.00 0.00 H new ATOM 0 HA ASN A 14 2.437 1.748 6.624 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.812 2.267 6.380 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.434 3.755 5.536 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.110 4.843 8.964 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.964 4.241 7.540 1.00 0.00 H new ATOM 231 N PRO A 15 0.512 3.355 6.535 1.00 0.00 N ATOM 232 CA PRO A 15 -0.601 4.284 6.487 1.00 0.00 C ATOM 233 C PRO A 15 -0.219 5.627 7.055 1.00 0.00 C ATOM 234 O PRO A 15 -0.559 6.651 6.475 1.00 0.00 O ATOM 235 CB PRO A 15 -1.740 3.672 7.309 1.00 0.00 C ATOM 236 CG PRO A 15 -1.052 2.604 8.150 1.00 0.00 C ATOM 237 CD PRO A 15 0.276 2.286 7.482 1.00 0.00 C ATOM 0 HA PRO A 15 -0.904 4.447 5.453 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.228 4.420 7.934 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.509 3.242 6.668 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.894 2.960 9.168 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.672 1.710 8.217 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.079 2.231 8.217 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.238 1.320 6.979 1.00 0.00 H new ATOM 245 N GLU A 16 0.483 5.621 8.180 1.00 0.00 N ATOM 246 CA GLU A 16 0.869 6.822 8.891 1.00 0.00 C ATOM 247 C GLU A 16 1.669 7.762 7.994 1.00 0.00 C ATOM 248 O GLU A 16 1.576 8.983 8.127 1.00 0.00 O ATOM 249 CB GLU A 16 1.611 6.369 10.149 1.00 0.00 C ATOM 250 CG GLU A 16 0.618 5.510 10.968 1.00 0.00 C ATOM 251 CD GLU A 16 0.645 5.682 12.482 1.00 0.00 C ATOM 252 OE1 GLU A 16 1.538 6.387 12.991 1.00 0.00 O ATOM 253 OE2 GLU A 16 -0.284 5.092 13.086 1.00 0.00 O ATOM 0 H GLU A 16 0.804 4.763 8.628 1.00 0.00 H new ATOM 0 HA GLU A 16 0.004 7.415 9.189 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.498 5.792 9.888 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.949 7.228 10.729 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.391 5.732 10.619 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.810 4.461 10.742 1.00 0.00 H new ATOM 260 N ASP A 17 2.385 7.179 7.036 1.00 0.00 N ATOM 261 CA ASP A 17 3.194 7.907 6.072 1.00 0.00 C ATOM 262 C ASP A 17 2.455 8.025 4.732 1.00 0.00 C ATOM 263 O ASP A 17 2.704 8.947 3.956 1.00 0.00 O ATOM 264 CB ASP A 17 4.549 7.205 5.950 1.00 0.00 C ATOM 265 CG ASP A 17 5.426 7.397 7.189 1.00 0.00 C ATOM 266 OD1 ASP A 17 5.024 6.911 8.273 1.00 0.00 O ATOM 267 OD2 ASP A 17 6.508 7.997 7.029 1.00 0.00 O ATOM 0 H ASP A 17 2.417 6.168 6.909 1.00 0.00 H new ATOM 0 HA ASP A 17 3.371 8.929 6.407 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.388 6.140 5.785 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.074 7.587 5.075 1.00 0.00 H new ATOM 272 N GLY A 18 1.511 7.116 4.469 1.00 0.00 N ATOM 273 CA GLY A 18 0.828 6.977 3.201 1.00 0.00 C ATOM 274 C GLY A 18 1.810 6.625 2.087 1.00 0.00 C ATOM 275 O GLY A 18 2.924 6.170 2.339 1.00 0.00 O ATOM 0 H GLY A 18 1.198 6.438 5.164 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.066 6.201 3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.314 7.906 2.957 1.00 0.00 H new ATOM 279 N ASP A 19 1.380 6.866 0.850 1.00 0.00 N ATOM 280 CA ASP A 19 2.191 6.775 -0.354 1.00 0.00 C ATOM 281 C ASP A 19 1.795 7.947 -1.268 1.00 0.00 C ATOM 282 O ASP A 19 1.285 7.745 -2.376 1.00 0.00 O ATOM 283 CB ASP A 19 1.990 5.385 -0.996 1.00 0.00 C ATOM 284 CG ASP A 19 3.144 4.434 -0.709 1.00 0.00 C ATOM 285 OD1 ASP A 19 4.269 4.791 -1.118 1.00 0.00 O ATOM 286 OD2 ASP A 19 2.866 3.353 -0.146 1.00 0.00 O ATOM 0 H ASP A 19 0.417 7.141 0.655 1.00 0.00 H new ATOM 0 HA ASP A 19 3.258 6.860 -0.148 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.063 4.948 -0.624 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.878 5.500 -2.074 1.00 0.00 H new ATOM 291 N PRO A 20 1.981 9.200 -0.817 1.00 0.00 N ATOM 292 CA PRO A 20 1.483 10.364 -1.534 1.00 0.00 C ATOM 293 C PRO A 20 2.129 10.478 -2.910 1.00 0.00 C ATOM 294 O PRO A 20 1.481 10.927 -3.852 1.00 0.00 O ATOM 295 CB PRO A 20 1.778 11.579 -0.653 1.00 0.00 C ATOM 296 CG PRO A 20 2.881 11.098 0.289 1.00 0.00 C ATOM 297 CD PRO A 20 2.626 9.597 0.423 1.00 0.00 C ATOM 0 HA PRO A 20 0.412 10.287 -1.720 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.105 12.432 -1.247 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.893 11.896 -0.101 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.871 11.299 -0.120 1.00 0.00 H new ATOM 0 HG3 PRO A 20 2.827 11.600 1.255 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.558 9.052 0.572 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.990 9.382 1.282 1.00 0.00 H new ATOM 305 N ASP A 21 3.376 10.017 -3.040 1.00 0.00 N ATOM 306 CA ASP A 21 4.128 10.024 -4.279 1.00 0.00 C ATOM 307 C ASP A 21 3.391 9.224 -5.352 1.00 0.00 C ATOM 308 O ASP A 21 3.513 9.495 -6.543 1.00 0.00 O ATOM 309 CB ASP A 21 5.503 9.411 -3.987 1.00 0.00 C ATOM 310 CG ASP A 21 6.284 10.230 -2.970 1.00 0.00 C ATOM 311 OD1 ASP A 21 5.844 10.213 -1.798 1.00 0.00 O ATOM 312 OD2 ASP A 21 7.281 10.859 -3.382 1.00 0.00 O ATOM 0 H ASP A 21 3.897 9.619 -2.259 1.00 0.00 H new ATOM 0 HA ASP A 21 4.243 11.041 -4.655 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.376 8.395 -3.614 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.074 9.342 -4.913 1.00 0.00 H new ATOM 317 N ASN A 22 2.632 8.219 -4.908 1.00 0.00 N ATOM 318 CA ASN A 22 1.889 7.289 -5.742 1.00 0.00 C ATOM 319 C ASN A 22 0.426 7.695 -5.840 1.00 0.00 C ATOM 320 O ASN A 22 -0.231 7.415 -6.839 1.00 0.00 O ATOM 321 CB ASN A 22 2.010 5.892 -5.140 1.00 0.00 C ATOM 322 CG ASN A 22 3.458 5.464 -4.965 1.00 0.00 C ATOM 323 OD1 ASN A 22 4.043 4.878 -5.866 1.00 0.00 O ATOM 324 ND2 ASN A 22 4.041 5.743 -3.804 1.00 0.00 N ATOM 0 H ASN A 22 2.518 8.028 -3.912 1.00 0.00 H new ATOM 0 HA ASN A 22 2.303 7.299 -6.750 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.507 5.870 -4.173 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.497 5.176 -5.782 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.009 5.467 -3.640 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.520 6.233 -3.077 1.00 0.00 H new ATOM 331 N GLY A 23 -0.076 8.348 -4.793 1.00 0.00 N ATOM 332 CA GLY A 23 -1.383 8.989 -4.777 1.00 0.00 C ATOM 333 C GLY A 23 -2.199 8.698 -3.513 1.00 0.00 C ATOM 334 O GLY A 23 -3.413 8.879 -3.518 1.00 0.00 O ATOM 0 H GLY A 23 0.430 8.446 -3.913 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.250 10.067 -4.872 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.950 8.660 -5.648 1.00 0.00 H new ATOM 338 N VAL A 24 -1.556 8.242 -2.434 1.00 0.00 N ATOM 339 CA VAL A 24 -2.211 7.836 -1.198 1.00 0.00 C ATOM 340 C VAL A 24 -1.738 8.755 -0.077 1.00 0.00 C ATOM 341 O VAL A 24 -0.583 8.707 0.328 1.00 0.00 O ATOM 342 CB VAL A 24 -1.867 6.368 -0.941 1.00 0.00 C ATOM 343 CG1 VAL A 24 -2.305 5.902 0.442 1.00 0.00 C ATOM 344 CG2 VAL A 24 -2.539 5.474 -1.987 1.00 0.00 C ATOM 0 H VAL A 24 -0.541 8.145 -2.400 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.296 7.922 -1.258 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.782 6.288 -1.006 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.038 4.854 0.574 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.806 6.502 1.203 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.385 6.016 0.539 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.286 4.432 -1.792 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.620 5.601 -1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.190 5.752 -2.982 1.00 0.00 H new ATOM 354 N ASN A 25 -2.620 9.618 0.419 1.00 0.00 N ATOM 355 CA ASN A 25 -2.271 10.587 1.451 1.00 0.00 C ATOM 356 C ASN A 25 -1.858 9.882 2.749 1.00 0.00 C ATOM 357 O ASN A 25 -2.277 8.750 2.990 1.00 0.00 O ATOM 358 CB ASN A 25 -3.466 11.518 1.698 1.00 0.00 C ATOM 359 CG ASN A 25 -3.493 12.678 0.708 1.00 0.00 C ATOM 360 OD1 ASN A 25 -3.327 13.831 1.089 1.00 0.00 O ATOM 361 ND2 ASN A 25 -3.686 12.389 -0.577 1.00 0.00 N ATOM 0 H ASN A 25 -3.593 9.665 0.118 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.419 11.176 1.110 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.393 10.950 1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.419 11.908 2.715 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.698 13.136 -1.271 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.822 11.421 -0.867 1.00 0.00 H new ATOM 368 N PRO A 26 -1.061 10.532 3.610 1.00 0.00 N ATOM 369 CA PRO A 26 -0.781 10.002 4.929 1.00 0.00 C ATOM 370 C PRO A 26 -2.067 9.856 5.736 1.00 0.00 C ATOM 371 O PRO A 26 -3.033 10.595 5.549 1.00 0.00 O ATOM 372 CB PRO A 26 0.215 10.953 5.588 1.00 0.00 C ATOM 373 CG PRO A 26 0.080 12.252 4.794 1.00 0.00 C ATOM 374 CD PRO A 26 -0.425 11.824 3.416 1.00 0.00 C ATOM 0 HA PRO A 26 -0.351 9.002 4.873 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.018 11.105 6.642 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.231 10.561 5.539 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.618 12.937 5.275 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.036 12.770 4.720 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.131 12.551 3.015 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.397 11.752 2.704 1.00 0.00 H new ATOM 382 N GLY A 27 -2.064 8.864 6.619 1.00 0.00 N ATOM 383 CA GLY A 27 -3.193 8.471 7.433 1.00 0.00 C ATOM 384 C GLY A 27 -4.245 7.687 6.656 1.00 0.00 C ATOM 385 O GLY A 27 -5.346 7.515 7.175 1.00 0.00 O ATOM 0 H GLY A 27 -1.237 8.292 6.789 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.839 7.865 8.267 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.654 9.362 7.860 1.00 0.00 H new ATOM 389 N THR A 28 -3.944 7.173 5.454 1.00 0.00 N ATOM 390 CA THR A 28 -4.917 6.402 4.719 1.00 0.00 C ATOM 391 C THR A 28 -4.765 4.948 5.130 1.00 0.00 C ATOM 392 O THR A 28 -3.738 4.325 4.859 1.00 0.00 O ATOM 393 CB THR A 28 -4.694 6.596 3.219 1.00 0.00 C ATOM 394 OG1 THR A 28 -4.848 7.953 2.864 1.00 0.00 O ATOM 395 CG2 THR A 28 -5.716 5.799 2.430 1.00 0.00 C ATOM 0 H THR A 28 -3.043 7.283 4.988 1.00 0.00 H new ATOM 0 HA THR A 28 -5.933 6.729 4.941 1.00 0.00 H new ATOM 0 HB THR A 28 -3.683 6.259 2.991 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.980 8.405 2.913 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.547 5.945 1.363 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.617 4.741 2.671 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.719 6.138 2.688 1.00 0.00 H new ATOM 403 N ASP A 29 -5.804 4.419 5.771 1.00 0.00 N ATOM 404 CA ASP A 29 -5.939 3.004 6.052 1.00 0.00 C ATOM 405 C ASP A 29 -5.847 2.240 4.743 1.00 0.00 C ATOM 406 O ASP A 29 -6.486 2.613 3.761 1.00 0.00 O ATOM 407 CB ASP A 29 -7.299 2.755 6.699 1.00 0.00 C ATOM 408 CG ASP A 29 -7.481 1.349 7.256 1.00 0.00 C ATOM 409 OD1 ASP A 29 -7.079 0.400 6.549 1.00 0.00 O ATOM 410 OD2 ASP A 29 -8.103 1.239 8.335 1.00 0.00 O ATOM 0 H ASP A 29 -6.586 4.977 6.113 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.151 2.672 6.728 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.441 3.474 7.506 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.079 2.945 5.962 1.00 0.00 H new ATOM 415 N PHE A 30 -5.073 1.162 4.744 1.00 0.00 N ATOM 416 CA PHE A 30 -5.011 0.215 3.648 1.00 0.00 C ATOM 417 C PHE A 30 -6.387 -0.114 3.068 1.00 0.00 C ATOM 418 O PHE A 30 -6.511 -0.325 1.858 1.00 0.00 O ATOM 419 CB PHE A 30 -4.331 -1.066 4.131 1.00 0.00 C ATOM 420 CG PHE A 30 -3.594 -1.770 3.021 1.00 0.00 C ATOM 421 CD1 PHE A 30 -4.288 -2.511 2.046 1.00 0.00 C ATOM 422 CD2 PHE A 30 -2.231 -1.490 2.848 1.00 0.00 C ATOM 423 CE1 PHE A 30 -3.619 -2.930 0.885 1.00 0.00 C ATOM 424 CE2 PHE A 30 -1.577 -1.874 1.674 1.00 0.00 C ATOM 425 CZ PHE A 30 -2.275 -2.571 0.689 1.00 0.00 C ATOM 0 H PHE A 30 -4.461 0.921 5.523 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.435 0.678 2.847 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.633 -0.825 4.933 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.080 -1.737 4.551 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.330 -2.756 2.190 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.685 -0.976 3.625 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.135 -3.525 0.146 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.534 -1.632 1.530 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.778 -2.837 -0.232 1.00 0.00 H new ATOM 435 N LYS A 31 -7.437 -0.180 3.891 1.00 0.00 N ATOM 436 CA LYS A 31 -8.735 -0.516 3.333 1.00 0.00 C ATOM 437 C LYS A 31 -9.239 0.644 2.467 1.00 0.00 C ATOM 438 O LYS A 31 -9.726 0.423 1.361 1.00 0.00 O ATOM 439 CB LYS A 31 -9.695 -0.959 4.430 1.00 0.00 C ATOM 440 CG LYS A 31 -10.115 0.245 5.252 1.00 0.00 C ATOM 441 CD LYS A 31 -10.774 -0.199 6.545 1.00 0.00 C ATOM 442 CE LYS A 31 -11.212 1.060 7.302 1.00 0.00 C ATOM 443 NZ LYS A 31 -11.736 0.735 8.639 1.00 0.00 N ATOM 0 H LYS A 31 -7.414 -0.013 4.897 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.655 -1.376 2.668 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.571 -1.436 3.990 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.216 -1.700 5.070 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.245 0.863 5.474 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.806 0.862 4.678 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.632 -0.838 6.337 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.079 -0.785 7.147 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.366 1.740 7.398 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.977 1.582 6.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.022 1.610 9.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.559 0.106 8.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.997 0.259 9.195 1.00 0.00 H new ATOM 457 N ASP A 32 -9.060 1.872 2.963 1.00 0.00 N ATOM 458 CA ASP A 32 -9.511 3.107 2.348 1.00 0.00 C ATOM 459 C ASP A 32 -8.730 3.379 1.060 1.00 0.00 C ATOM 460 O ASP A 32 -9.207 4.127 0.209 1.00 0.00 O ATOM 461 CB ASP A 32 -9.364 4.284 3.332 1.00 0.00 C ATOM 462 CG ASP A 32 -10.354 4.268 4.495 1.00 0.00 C ATOM 463 OD1 ASP A 32 -10.472 3.209 5.152 1.00 0.00 O ATOM 464 OD2 ASP A 32 -10.968 5.328 4.731 1.00 0.00 O ATOM 0 H ASP A 32 -8.573 2.031 3.845 1.00 0.00 H new ATOM 0 HA ASP A 32 -10.566 3.003 2.094 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -8.351 4.280 3.734 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.485 5.217 2.782 1.00 0.00 H new ATOM 469 N ILE A 33 -7.535 2.791 0.893 1.00 0.00 N ATOM 470 CA ILE A 33 -6.780 2.916 -0.333 1.00 0.00 C ATOM 471 C ILE A 33 -7.662 2.501 -1.512 1.00 0.00 C ATOM 472 O ILE A 33 -8.244 1.411 -1.467 1.00 0.00 O ATOM 473 CB ILE A 33 -5.552 2.022 -0.259 1.00 0.00 C ATOM 474 CG1 ILE A 33 -4.645 2.473 0.880 1.00 0.00 C ATOM 475 CG2 ILE A 33 -4.732 2.058 -1.527 1.00 0.00 C ATOM 476 CD1 ILE A 33 -3.296 1.757 0.886 1.00 0.00 C ATOM 0 H ILE A 33 -7.080 2.222 1.607 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.462 3.949 -0.471 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.921 1.008 -0.102 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.480 3.548 0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.149 2.296 1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.868 1.402 -1.420 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.342 1.720 -2.365 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.393 3.077 -1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.695 2.120 1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.454 0.684 0.993 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.775 1.955 -0.051 1.00 0.00 H new ATOM 488 N PRO A 34 -7.727 3.320 -2.568 1.00 0.00 N ATOM 489 CA PRO A 34 -8.540 3.029 -3.727 1.00 0.00 C ATOM 490 C PRO A 34 -8.026 1.767 -4.414 1.00 0.00 C ATOM 491 O PRO A 34 -6.820 1.583 -4.557 1.00 0.00 O ATOM 492 CB PRO A 34 -8.433 4.247 -4.649 1.00 0.00 C ATOM 493 CG PRO A 34 -7.314 5.127 -4.080 1.00 0.00 C ATOM 494 CD PRO A 34 -6.858 4.461 -2.781 1.00 0.00 C ATOM 0 HA PRO A 34 -9.581 2.847 -3.458 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.205 3.942 -5.670 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.376 4.792 -4.682 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.487 5.208 -4.786 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.673 6.139 -3.892 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.817 4.146 -2.853 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.923 5.158 -1.946 1.00 0.00 H new ATOM 502 N ASP A 35 -8.938 0.922 -4.892 1.00 0.00 N ATOM 503 CA ASP A 35 -8.606 -0.271 -5.659 1.00 0.00 C ATOM 504 C ASP A 35 -7.797 0.075 -6.916 1.00 0.00 C ATOM 505 O ASP A 35 -7.058 -0.757 -7.434 1.00 0.00 O ATOM 506 CB ASP A 35 -9.912 -0.998 -6.011 1.00 0.00 C ATOM 507 CG ASP A 35 -10.013 -2.318 -5.264 1.00 0.00 C ATOM 508 OD1 ASP A 35 -9.464 -3.310 -5.787 1.00 0.00 O ATOM 509 OD2 ASP A 35 -10.621 -2.292 -4.174 1.00 0.00 O ATOM 0 H ASP A 35 -9.940 1.051 -4.754 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.974 -0.926 -5.060 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.764 -0.367 -5.760 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.955 -1.179 -7.085 1.00 0.00 H new ATOM 514 N ASP A 36 -7.921 1.321 -7.386 1.00 0.00 N ATOM 515 CA ASP A 36 -7.201 1.849 -8.531 1.00 0.00 C ATOM 516 C ASP A 36 -5.706 2.022 -8.241 1.00 0.00 C ATOM 517 O ASP A 36 -4.902 2.163 -9.162 1.00 0.00 O ATOM 518 CB ASP A 36 -7.854 3.154 -8.986 1.00 0.00 C ATOM 519 CG ASP A 36 -8.544 3.050 -10.342 1.00 0.00 C ATOM 520 OD1 ASP A 36 -7.828 2.793 -11.333 1.00 0.00 O ATOM 521 OD2 ASP A 36 -9.778 3.249 -10.362 1.00 0.00 O ATOM 0 H ASP A 36 -8.547 2.005 -6.961 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.264 1.127 -9.345 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.584 3.465 -8.239 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.094 3.934 -9.033 1.00 0.00 H new ATOM 526 N TRP A 37 -5.320 2.058 -6.962 1.00 0.00 N ATOM 527 CA TRP A 37 -3.933 2.227 -6.568 1.00 0.00 C ATOM 528 C TRP A 37 -3.161 0.920 -6.784 1.00 0.00 C ATOM 529 O TRP A 37 -3.741 -0.164 -6.789 1.00 0.00 O ATOM 530 CB TRP A 37 -3.883 2.695 -5.114 1.00 0.00 C ATOM 531 CG TRP A 37 -2.508 2.875 -4.556 1.00 0.00 C ATOM 532 CD1 TRP A 37 -1.680 3.922 -4.761 1.00 0.00 C ATOM 533 CD2 TRP A 37 -1.759 1.930 -3.748 1.00 0.00 C ATOM 534 NE1 TRP A 37 -0.487 3.692 -4.104 1.00 0.00 N ATOM 535 CE2 TRP A 37 -0.475 2.468 -3.467 1.00 0.00 C ATOM 536 CE3 TRP A 37 -2.054 0.660 -3.229 1.00 0.00 C ATOM 537 CZ2 TRP A 37 0.474 1.777 -2.697 1.00 0.00 C ATOM 538 CZ3 TRP A 37 -1.116 -0.053 -2.461 1.00 0.00 C ATOM 539 CH2 TRP A 37 0.151 0.503 -2.200 1.00 0.00 C ATOM 0 H TRP A 37 -5.966 1.970 -6.177 1.00 0.00 H new ATOM 0 HA TRP A 37 -3.453 2.986 -7.186 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.418 3.641 -5.034 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -4.418 1.973 -4.497 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -1.914 4.800 -5.346 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.293 4.349 -4.091 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.021 0.221 -3.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.438 2.218 -2.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.368 -1.028 -2.071 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.874 -0.049 -1.618 1.00 0.00 H new ATOM 550 N VAL A 38 -1.844 1.032 -6.978 1.00 0.00 N ATOM 551 CA VAL A 38 -0.973 -0.046 -7.423 1.00 0.00 C ATOM 552 C VAL A 38 0.339 0.033 -6.640 1.00 0.00 C ATOM 553 O VAL A 38 0.757 1.125 -6.253 1.00 0.00 O ATOM 554 CB VAL A 38 -0.748 0.108 -8.940 1.00 0.00 C ATOM 555 CG1 VAL A 38 0.355 -0.814 -9.463 1.00 0.00 C ATOM 556 CG2 VAL A 38 -2.037 -0.196 -9.716 1.00 0.00 C ATOM 0 H VAL A 38 -1.343 1.907 -6.823 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.417 -1.024 -7.240 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.444 1.143 -9.097 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.474 -0.667 -10.536 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.293 -0.582 -8.959 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.085 -1.852 -9.267 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.854 -0.081 -10.784 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.353 -1.219 -9.510 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.820 0.495 -9.405 1.00 0.00 H new ATOM 566 N CYS A 39 0.981 -1.117 -6.413 1.00 0.00 N ATOM 567 CA CYS A 39 2.249 -1.190 -5.697 1.00 0.00 C ATOM 568 C CYS A 39 3.407 -0.663 -6.573 1.00 0.00 C ATOM 569 O CYS A 39 3.559 -1.108 -7.720 1.00 0.00 O ATOM 570 CB CYS A 39 2.453 -2.614 -5.249 1.00 0.00 C ATOM 571 SG CYS A 39 4.042 -2.858 -4.407 1.00 0.00 S ATOM 0 H CYS A 39 0.631 -2.024 -6.723 1.00 0.00 H new ATOM 0 HA CYS A 39 2.231 -0.549 -4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.643 -2.900 -4.578 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.399 -3.275 -6.114 1.00 0.00 H new ATOM 576 N PRO A 40 4.217 0.292 -6.074 1.00 0.00 N ATOM 577 CA PRO A 40 5.344 0.848 -6.812 1.00 0.00 C ATOM 578 C PRO A 40 6.449 -0.189 -7.020 1.00 0.00 C ATOM 579 O PRO A 40 6.769 -0.960 -6.121 1.00 0.00 O ATOM 580 CB PRO A 40 5.842 2.040 -5.985 1.00 0.00 C ATOM 581 CG PRO A 40 5.391 1.711 -4.564 1.00 0.00 C ATOM 582 CD PRO A 40 4.099 0.927 -4.769 1.00 0.00 C ATOM 0 HA PRO A 40 5.043 1.159 -7.812 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.925 2.145 -6.047 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.410 2.978 -6.335 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.138 1.121 -4.033 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.223 2.614 -3.978 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.966 0.183 -3.984 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.232 1.587 -4.733 1.00 0.00 H new ATOM 590 N LEU A 41 7.051 -0.190 -8.217 1.00 0.00 N ATOM 591 CA LEU A 41 8.115 -1.115 -8.610 1.00 0.00 C ATOM 592 C LEU A 41 7.661 -2.576 -8.512 1.00 0.00 C ATOM 593 O LEU A 41 8.470 -3.465 -8.255 1.00 0.00 O ATOM 594 CB LEU A 41 9.403 -0.859 -7.805 1.00 0.00 C ATOM 595 CG LEU A 41 9.882 0.602 -7.835 1.00 0.00 C ATOM 596 CD1 LEU A 41 11.148 0.731 -6.980 1.00 0.00 C ATOM 597 CD2 LEU A 41 10.186 1.074 -9.263 1.00 0.00 C ATOM 0 H LEU A 41 6.803 0.470 -8.955 1.00 0.00 H new ATOM 0 HA LEU A 41 8.344 -0.925 -9.659 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.236 -1.154 -6.769 1.00 0.00 H new ATOM 0 HB3 LEU A 41 10.195 -1.498 -8.195 1.00 0.00 H new ATOM 0 HG LEU A 41 9.083 1.228 -7.439 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.494 1.764 -6.996 1.00 0.00 H new ATOM 0 HD12 LEU A 41 10.925 0.439 -5.954 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.926 0.082 -7.381 1.00 0.00 H new ATOM 0 HD21 LEU A 41 10.521 2.111 -9.240 1.00 0.00 H new ATOM 0 HD22 LEU A 41 10.968 0.449 -9.694 1.00 0.00 H new ATOM 0 HD23 LEU A 41 9.285 0.998 -9.871 1.00 0.00 H new ATOM 609 N CYS A 42 6.371 -2.813 -8.754 1.00 0.00 N ATOM 610 CA CYS A 42 5.728 -4.104 -8.578 1.00 0.00 C ATOM 611 C CYS A 42 4.624 -4.226 -9.625 1.00 0.00 C ATOM 612 O CYS A 42 4.653 -5.122 -10.465 1.00 0.00 O ATOM 613 CB CYS A 42 5.207 -4.145 -7.171 1.00 0.00 C ATOM 614 SG CYS A 42 4.480 -5.733 -6.703 1.00 0.00 S ATOM 0 H CYS A 42 5.733 -2.090 -9.086 1.00 0.00 H new ATOM 0 HA CYS A 42 6.405 -4.947 -8.719 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.022 -3.914 -6.486 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.457 -3.363 -7.049 1.00 0.00 H new ATOM 619 N GLY A 43 3.676 -3.284 -9.626 1.00 0.00 N ATOM 620 CA GLY A 43 2.615 -3.279 -10.621 1.00 0.00 C ATOM 621 C GLY A 43 1.555 -4.341 -10.331 1.00 0.00 C ATOM 622 O GLY A 43 0.878 -4.796 -11.250 1.00 0.00 O ATOM 0 H GLY A 43 3.627 -2.522 -8.950 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.146 -2.295 -10.646 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.043 -3.453 -11.608 1.00 0.00 H new ATOM 626 N VAL A 44 1.392 -4.715 -9.058 1.00 0.00 N ATOM 627 CA VAL A 44 0.386 -5.666 -8.603 1.00 0.00 C ATOM 628 C VAL A 44 -0.663 -4.927 -7.765 1.00 0.00 C ATOM 629 O VAL A 44 -0.412 -3.830 -7.253 1.00 0.00 O ATOM 630 CB VAL A 44 1.081 -6.835 -7.878 1.00 0.00 C ATOM 631 CG1 VAL A 44 0.099 -7.856 -7.289 1.00 0.00 C ATOM 632 CG2 VAL A 44 1.998 -7.553 -8.882 1.00 0.00 C ATOM 0 H VAL A 44 1.972 -4.353 -8.301 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.155 -6.112 -9.438 1.00 0.00 H new ATOM 0 HB VAL A 44 1.640 -6.413 -7.043 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.655 -8.652 -6.793 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.550 -7.362 -6.566 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.507 -8.281 -8.089 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.499 -8.385 -8.387 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.402 -7.931 -9.713 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.743 -6.853 -9.259 1.00 0.00 H new ATOM 642 N GLY A 45 -1.863 -5.514 -7.703 1.00 0.00 N ATOM 643 CA GLY A 45 -3.017 -4.954 -7.025 1.00 0.00 C ATOM 644 C GLY A 45 -2.822 -4.920 -5.510 1.00 0.00 C ATOM 645 O GLY A 45 -2.050 -5.692 -4.947 1.00 0.00 O ATOM 0 H GLY A 45 -2.054 -6.417 -8.138 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.199 -3.944 -7.391 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.902 -5.544 -7.265 1.00 0.00 H new ATOM 649 N LYS A 46 -3.540 -4.013 -4.849 1.00 0.00 N ATOM 650 CA LYS A 46 -3.405 -3.787 -3.419 1.00 0.00 C ATOM 651 C LYS A 46 -3.902 -4.976 -2.588 1.00 0.00 C ATOM 652 O LYS A 46 -3.276 -5.357 -1.594 1.00 0.00 O ATOM 653 CB LYS A 46 -4.103 -2.471 -3.051 1.00 0.00 C ATOM 654 CG LYS A 46 -5.600 -2.387 -3.401 1.00 0.00 C ATOM 655 CD LYS A 46 -6.339 -1.267 -2.672 1.00 0.00 C ATOM 656 CE LYS A 46 -6.299 -1.497 -1.159 1.00 0.00 C ATOM 657 NZ LYS A 46 -7.551 -1.060 -0.507 1.00 0.00 N ATOM 0 H LYS A 46 -4.234 -3.414 -5.297 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.347 -3.698 -3.174 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.990 -2.309 -1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.585 -1.654 -3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.705 -2.240 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.074 -3.339 -3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.884 -0.306 -2.912 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.374 -1.224 -3.012 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.133 -2.555 -0.956 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.457 -0.954 -0.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.379 -0.908 0.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.876 -0.172 -0.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.280 -1.792 -0.629 1.00 0.00 H new ATOM 671 N ASP A 47 -5.046 -5.544 -2.979 1.00 0.00 N ATOM 672 CA ASP A 47 -5.763 -6.550 -2.209 1.00 0.00 C ATOM 673 C ASP A 47 -5.050 -7.892 -2.364 1.00 0.00 C ATOM 674 O ASP A 47 -5.441 -8.760 -3.141 1.00 0.00 O ATOM 675 CB ASP A 47 -7.251 -6.562 -2.594 1.00 0.00 C ATOM 676 CG ASP A 47 -8.065 -5.619 -1.706 1.00 0.00 C ATOM 677 OD1 ASP A 47 -7.626 -4.458 -1.527 1.00 0.00 O ATOM 678 OD2 ASP A 47 -9.091 -6.093 -1.177 1.00 0.00 O ATOM 0 H ASP A 47 -5.505 -5.309 -3.859 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.752 -6.314 -1.145 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.361 -6.267 -3.638 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.643 -7.575 -2.507 1.00 0.00 H new ATOM 683 N GLN A 48 -3.952 -7.994 -1.620 1.00 0.00 N ATOM 684 CA GLN A 48 -2.910 -9.012 -1.672 1.00 0.00 C ATOM 685 C GLN A 48 -1.857 -8.703 -0.600 1.00 0.00 C ATOM 686 O GLN A 48 -1.237 -9.620 -0.065 1.00 0.00 O ATOM 687 CB GLN A 48 -2.289 -9.069 -3.082 1.00 0.00 C ATOM 688 CG GLN A 48 -2.696 -10.370 -3.791 1.00 0.00 C ATOM 689 CD GLN A 48 -2.417 -10.360 -5.292 1.00 0.00 C ATOM 690 OE1 GLN A 48 -2.209 -9.320 -5.905 1.00 0.00 O ATOM 691 NE2 GLN A 48 -2.426 -11.535 -5.916 1.00 0.00 N ATOM 0 H GLN A 48 -3.752 -7.301 -0.899 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.336 -9.994 -1.467 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.618 -8.210 -3.667 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -1.203 -9.010 -3.011 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -2.162 -11.204 -3.336 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.759 -10.545 -3.629 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -2.601 -12.391 -5.389 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -2.258 -11.580 -6.921 1.00 0.00 H new ATOM 700 N PHE A 49 -1.666 -7.420 -0.276 1.00 0.00 N ATOM 701 CA PHE A 49 -0.870 -6.986 0.863 1.00 0.00 C ATOM 702 C PHE A 49 -1.401 -7.596 2.165 1.00 0.00 C ATOM 703 O PHE A 49 -2.614 -7.687 2.355 1.00 0.00 O ATOM 704 CB PHE A 49 -0.894 -5.455 0.926 1.00 0.00 C ATOM 705 CG PHE A 49 0.140 -4.789 0.051 1.00 0.00 C ATOM 706 CD1 PHE A 49 0.102 -4.933 -1.349 1.00 0.00 C ATOM 707 CD2 PHE A 49 1.190 -4.075 0.657 1.00 0.00 C ATOM 708 CE1 PHE A 49 1.148 -4.419 -2.129 1.00 0.00 C ATOM 709 CE2 PHE A 49 2.213 -3.531 -0.127 1.00 0.00 C ATOM 710 CZ PHE A 49 2.197 -3.714 -1.516 1.00 0.00 C ATOM 0 H PHE A 49 -2.068 -6.648 -0.808 1.00 0.00 H new ATOM 0 HA PHE A 49 0.158 -7.328 0.741 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -1.884 -5.105 0.632 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.738 -5.141 1.958 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -0.729 -5.437 -1.820 1.00 0.00 H new ATOM 0 HD2 PHE A 49 1.206 -3.947 1.729 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.147 -4.565 -3.199 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.012 -2.972 0.337 1.00 0.00 H new ATOM 0 HZ PHE A 49 2.997 -3.310 -2.119 1.00 0.00 H new ATOM 720 N GLU A 50 -0.490 -7.981 3.062 1.00 0.00 N ATOM 721 CA GLU A 50 -0.789 -8.624 4.340 1.00 0.00 C ATOM 722 C GLU A 50 -0.447 -7.677 5.478 1.00 0.00 C ATOM 723 O GLU A 50 0.521 -6.942 5.369 1.00 0.00 O ATOM 724 CB GLU A 50 0.054 -9.890 4.496 1.00 0.00 C ATOM 725 CG GLU A 50 -0.554 -11.063 3.719 1.00 0.00 C ATOM 726 CD GLU A 50 0.060 -12.389 4.149 1.00 0.00 C ATOM 727 OE1 GLU A 50 -0.287 -12.828 5.266 1.00 0.00 O ATOM 728 OE2 GLU A 50 0.861 -12.932 3.360 1.00 0.00 O ATOM 0 H GLU A 50 0.510 -7.848 2.912 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.849 -8.878 4.365 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.067 -9.701 4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.130 -10.151 5.552 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.632 -11.089 3.880 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.395 -10.916 2.651 1.00 0.00 H new ATOM 735 N GLU A 51 -1.206 -7.689 6.572 1.00 0.00 N ATOM 736 CA GLU A 51 -1.019 -6.774 7.674 1.00 0.00 C ATOM 737 C GLU A 51 0.326 -7.029 8.357 1.00 0.00 C ATOM 738 O GLU A 51 0.699 -8.179 8.583 1.00 0.00 O ATOM 739 CB GLU A 51 -2.220 -6.952 8.603 1.00 0.00 C ATOM 740 CG GLU A 51 -2.041 -6.150 9.884 1.00 0.00 C ATOM 741 CD GLU A 51 -3.371 -5.938 10.600 1.00 0.00 C ATOM 742 OE1 GLU A 51 -4.248 -5.308 9.967 1.00 0.00 O ATOM 743 OE2 GLU A 51 -3.469 -6.361 11.772 1.00 0.00 O ATOM 0 H GLU A 51 -1.974 -8.345 6.711 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.978 -5.736 7.344 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.129 -6.632 8.094 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.344 -8.008 8.845 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.349 -6.670 10.546 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.594 -5.184 9.650 1.00 0.00 H new ATOM 750 N VAL A 52 1.057 -5.958 8.679 1.00 0.00 N ATOM 751 CA VAL A 52 2.303 -6.007 9.400 1.00 0.00 C ATOM 752 C VAL A 52 1.984 -5.787 10.879 1.00 0.00 C ATOM 753 O VAL A 52 1.591 -4.700 11.303 1.00 0.00 O ATOM 754 CB VAL A 52 3.277 -4.988 8.775 1.00 0.00 C ATOM 755 CG1 VAL A 52 4.346 -4.503 9.757 1.00 0.00 C ATOM 756 CG2 VAL A 52 3.978 -5.646 7.587 1.00 0.00 C ATOM 0 H VAL A 52 0.777 -5.009 8.431 1.00 0.00 H new ATOM 0 HA VAL A 52 2.810 -6.969 9.329 1.00 0.00 H new ATOM 0 HB VAL A 52 2.689 -4.121 8.473 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.001 -3.788 9.258 1.00 0.00 H new ATOM 0 HG12 VAL A 52 3.866 -4.022 10.609 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.934 -5.353 10.104 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.671 -4.936 7.135 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.528 -6.522 7.929 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.236 -5.949 6.849 1.00 0.00 H new ATOM 766 N GLU A 53 2.132 -6.857 11.656 1.00 0.00 N ATOM 767 CA GLU A 53 1.972 -6.880 13.090 1.00 0.00 C ATOM 768 C GLU A 53 3.105 -6.095 13.777 1.00 0.00 C ATOM 769 O GLU A 53 4.117 -6.628 14.223 1.00 0.00 O ATOM 770 CB GLU A 53 1.846 -8.343 13.525 1.00 0.00 C ATOM 771 CG GLU A 53 3.088 -9.190 13.231 1.00 0.00 C ATOM 772 CD GLU A 53 2.811 -10.675 13.408 1.00 0.00 C ATOM 773 OE1 GLU A 53 2.455 -11.054 14.546 1.00 0.00 O ATOM 774 OE2 GLU A 53 2.947 -11.400 12.400 1.00 0.00 O ATOM 0 H GLU A 53 2.379 -7.771 11.275 1.00 0.00 H new ATOM 0 HA GLU A 53 1.062 -6.368 13.404 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.641 -8.377 14.595 1.00 0.00 H new ATOM 0 HB3 GLU A 53 0.988 -8.788 13.022 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.424 -9.002 12.211 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.899 -8.889 13.895 1.00 0.00 H new ATOM 781 N GLU A 54 2.924 -4.785 13.820 1.00 0.00 N ATOM 782 CA GLU A 54 3.750 -3.884 14.610 1.00 0.00 C ATOM 783 C GLU A 54 3.660 -4.240 16.097 1.00 0.00 C ATOM 784 O GLU A 54 4.706 -4.135 16.775 1.00 0.00 O ATOM 785 CB GLU A 54 3.308 -2.434 14.406 1.00 0.00 C ATOM 786 CG GLU A 54 3.167 -2.078 12.923 1.00 0.00 C ATOM 787 CD GLU A 54 3.177 -0.579 12.724 1.00 0.00 C ATOM 788 OE1 GLU A 54 4.266 0.006 12.918 1.00 0.00 O ATOM 789 OE2 GLU A 54 2.122 -0.047 12.325 1.00 0.00 O ATOM 790 OXT GLU A 54 2.530 -4.559 16.536 1.00 0.00 O ATOM 0 H GLU A 54 2.187 -4.309 13.299 1.00 0.00 H new ATOM 0 HA GLU A 54 4.782 -3.993 14.278 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.355 -2.272 14.910 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.032 -1.766 14.872 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.982 -2.529 12.358 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.239 -2.495 12.532 1.00 0.00 H new TER 797 GLU A 54 HETATM 798 FE FE A 55 4.956 -4.899 -4.686 1.00 0.00 FE