USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 424 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 7 CYS SG : rot 180:sc= 0.502 USER MOD Set 1.2: A 12 ASN : amide:sc= -1.28 X(o=0.99,f=0.73) USER MOD Set 1.3: A 28 CYS SG : rot 168:sc= 0.53 USER MOD Set 1.4: A 43 CYS SG : rot 109:sc= 1.23 USER MOD Set 2.1: A 18 ASN : amide:sc= -0.877 K(o=-1.3,f=-0.26) USER MOD Set 2.2: A 24 THR OG1 : rot -154:sc= -0.453 USER MOD Set 3.1: A 8 THR OG1 : rot -125:sc= 1.13 USER MOD Set 3.2: A 10 SER OG : rot 180:sc= 0.982 USER MOD Set 4.1: A 1 ALA N :NH3+ 175:sc= 0.93 (180deg=0) USER MOD Set 4.2: A 47 THR OG1 : rot 120:sc= -0.838! USER MOD Single : A 2 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.186) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 45:sc= 0.0638 USER MOD Single : A 6 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 14 CYS SG : rot 150:sc= -0.393 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.367 USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00879) USER MOD Single : A 22 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.00712) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0.436 X(o=0.44,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.268) USER MOD Single : A 36 CYS SG : rot 158:sc= -0.448 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.679 X(o=-0.68,f=-0.41) USER MOD Single : A 41 ASN : amide:sc= -1.34 K(o=-1.3,f=-3.2!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.791 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -2.13 K(o=-2.1,f=-3.3!) USER MOD Single : A 50 ASN : amide:sc= -0.312 X(o=-0.31,f=0) USER MOD Single : A 54 CYS SG : rot 80:sc= -1.87 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -14.768 0.452 1.204 1.00 0.00 N ATOM 2 CA ALA A 1 -14.359 0.956 -0.101 1.00 0.00 C ATOM 3 C ALA A 1 -12.879 0.692 -0.353 1.00 0.00 C ATOM 4 O ALA A 1 -12.024 1.075 0.446 1.00 0.00 O ATOM 5 CB ALA A 1 -14.657 2.444 -0.209 1.00 0.00 C ATOM 0 H1 ALA A 1 -15.757 0.719 1.385 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.681 -0.584 1.219 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.158 0.861 1.941 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.930 0.425 -0.863 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -14.346 2.807 -1.189 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.727 2.611 -0.082 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.112 2.982 0.567 1.00 0.00 H new ATOM 11 N LYS A 2 -12.582 0.033 -1.468 1.00 0.00 N ATOM 12 CA LYS A 2 -11.204 -0.283 -1.826 1.00 0.00 C ATOM 13 C LYS A 2 -10.511 0.928 -2.444 1.00 0.00 C ATOM 14 O LYS A 2 -11.166 1.855 -2.919 1.00 0.00 O ATOM 15 CB LYS A 2 -11.167 -1.460 -2.804 1.00 0.00 C ATOM 16 CG LYS A 2 -11.559 -2.785 -2.175 1.00 0.00 C ATOM 17 CD LYS A 2 -12.485 -3.580 -3.081 1.00 0.00 C ATOM 18 CE LYS A 2 -11.705 -4.371 -4.119 1.00 0.00 C ATOM 19 NZ LYS A 2 -11.329 -3.531 -5.290 1.00 0.00 N ATOM 0 H LYS A 2 -13.277 -0.293 -2.140 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.672 -0.558 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.838 -1.250 -3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.162 -1.547 -3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.663 -3.369 -1.967 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.051 -2.604 -1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.087 -4.261 -2.480 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.176 -2.902 -3.582 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.804 -4.781 -3.662 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.304 -5.217 -4.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.983 -4.141 -6.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.161 -3.000 -5.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.580 -2.865 -5.013 1.00 0.00 H new ATOM 33 N TYR A 3 -9.182 0.911 -2.435 1.00 0.00 N ATOM 34 CA TYR A 3 -8.401 2.007 -2.994 1.00 0.00 C ATOM 35 C TYR A 3 -7.213 1.478 -3.792 1.00 0.00 C ATOM 36 O TYR A 3 -6.482 0.601 -3.333 1.00 0.00 O ATOM 37 CB TYR A 3 -7.909 2.932 -1.878 1.00 0.00 C ATOM 38 CG TYR A 3 -8.970 3.877 -1.365 1.00 0.00 C ATOM 39 CD1 TYR A 3 -9.857 3.485 -0.370 1.00 0.00 C ATOM 40 CD2 TYR A 3 -9.087 5.165 -1.875 1.00 0.00 C ATOM 41 CE1 TYR A 3 -10.828 4.346 0.102 1.00 0.00 C ATOM 42 CE2 TYR A 3 -10.055 6.033 -1.408 1.00 0.00 C ATOM 43 CZ TYR A 3 -10.923 5.620 -0.420 1.00 0.00 C ATOM 44 OH TYR A 3 -11.889 6.481 0.047 1.00 0.00 O ATOM 0 H TYR A 3 -8.624 0.150 -2.047 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.045 2.572 -3.668 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.543 2.326 -1.050 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.063 3.513 -2.245 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.786 2.489 0.042 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.409 5.493 -2.650 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.509 4.024 0.876 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.131 7.030 -1.815 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.819 7.338 -0.424 1.00 0.00 H new ATOM 54 N THR A 4 -7.026 2.021 -4.992 1.00 0.00 N ATOM 55 CA THR A 4 -5.927 1.605 -5.856 1.00 0.00 C ATOM 56 C THR A 4 -4.654 2.381 -5.538 1.00 0.00 C ATOM 57 O THR A 4 -4.661 3.610 -5.488 1.00 0.00 O ATOM 58 CB THR A 4 -6.277 1.800 -7.342 1.00 0.00 C ATOM 59 OG1 THR A 4 -7.140 2.933 -7.497 1.00 0.00 O ATOM 60 CG2 THR A 4 -6.954 0.561 -7.907 1.00 0.00 C ATOM 0 H THR A 4 -7.621 2.749 -5.387 1.00 0.00 H new ATOM 0 HA THR A 4 -5.759 0.545 -5.667 1.00 0.00 H new ATOM 0 HB THR A 4 -5.351 1.970 -7.891 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.800 3.679 -6.960 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.191 0.724 -8.958 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.284 -0.294 -7.814 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.872 0.364 -7.354 1.00 0.00 H new ATOM 68 N GLY A 5 -3.561 1.654 -5.324 1.00 0.00 N ATOM 69 CA GLY A 5 -2.295 2.292 -5.016 1.00 0.00 C ATOM 70 C GLY A 5 -1.108 1.393 -5.299 1.00 0.00 C ATOM 71 O GLY A 5 -1.273 0.217 -5.624 1.00 0.00 O ATOM 0 H GLY A 5 -3.530 0.635 -5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.201 3.207 -5.601 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.284 2.583 -3.965 1.00 0.00 H new ATOM 75 N LYS A 6 0.093 1.947 -5.180 1.00 0.00 N ATOM 76 CA LYS A 6 1.314 1.188 -5.426 1.00 0.00 C ATOM 77 C LYS A 6 2.379 1.517 -4.386 1.00 0.00 C ATOM 78 O LYS A 6 2.230 2.462 -3.608 1.00 0.00 O ATOM 79 CB LYS A 6 1.849 1.483 -6.830 1.00 0.00 C ATOM 80 CG LYS A 6 0.758 1.629 -7.877 1.00 0.00 C ATOM 81 CD LYS A 6 0.325 3.076 -8.034 1.00 0.00 C ATOM 82 CE LYS A 6 0.915 3.702 -9.289 1.00 0.00 C ATOM 83 NZ LYS A 6 0.634 5.162 -9.366 1.00 0.00 N ATOM 0 H LYS A 6 0.248 2.920 -4.915 1.00 0.00 H new ATOM 0 HA LYS A 6 1.073 0.128 -5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.438 2.400 -6.800 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.523 0.681 -7.129 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.118 1.250 -8.834 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.101 1.020 -7.596 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.763 3.129 -8.077 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.638 3.647 -7.160 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.993 3.538 -9.304 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.505 3.206 -10.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.053 5.551 -10.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.394 5.317 -9.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.047 5.639 -8.539 1.00 0.00 H new ATOM 97 N CYS A 7 3.453 0.736 -4.377 1.00 0.00 N ATOM 98 CA CYS A 7 4.544 0.946 -3.432 1.00 0.00 C ATOM 99 C CYS A 7 5.897 0.789 -4.118 1.00 0.00 C ATOM 100 O CYS A 7 6.008 0.125 -5.149 1.00 0.00 O ATOM 101 CB CYS A 7 4.433 -0.037 -2.265 1.00 0.00 C ATOM 102 SG CYS A 7 4.156 -1.751 -2.770 1.00 0.00 S ATOM 0 H CYS A 7 3.592 -0.049 -5.014 1.00 0.00 H new ATOM 0 HA CYS A 7 4.468 1.964 -3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.347 0.013 -1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.615 0.276 -1.616 1.00 0.00 H new ATOM 0 HG CYS A 7 4.078 -2.507 -1.715 1.00 0.00 H new ATOM 108 N THR A 8 6.923 1.406 -3.541 1.00 0.00 N ATOM 109 CA THR A 8 8.268 1.337 -4.098 1.00 0.00 C ATOM 110 C THR A 8 9.105 0.280 -3.386 1.00 0.00 C ATOM 111 O THR A 8 8.923 0.027 -2.195 1.00 0.00 O ATOM 112 CB THR A 8 8.987 2.696 -4.000 1.00 0.00 C ATOM 113 OG1 THR A 8 10.349 2.560 -4.422 1.00 0.00 O ATOM 114 CG2 THR A 8 8.943 3.230 -2.576 1.00 0.00 C ATOM 0 H THR A 8 6.848 1.960 -2.688 1.00 0.00 H new ATOM 0 HA THR A 8 8.161 1.065 -5.148 1.00 0.00 H new ATOM 0 HB THR A 8 8.473 3.403 -4.652 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.944 2.890 -3.717 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.457 4.190 -2.531 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.906 3.359 -2.268 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.435 2.524 -1.907 1.00 0.00 H new ATOM 122 N LYS A 9 10.022 -0.337 -4.125 1.00 0.00 N ATOM 123 CA LYS A 9 10.889 -1.367 -3.564 1.00 0.00 C ATOM 124 C LYS A 9 11.676 -0.828 -2.374 1.00 0.00 C ATOM 125 O LYS A 9 12.140 -1.591 -1.527 1.00 0.00 O ATOM 126 CB LYS A 9 11.854 -1.887 -4.632 1.00 0.00 C ATOM 127 CG LYS A 9 12.518 -0.785 -5.439 1.00 0.00 C ATOM 128 CD LYS A 9 14.032 -0.919 -5.426 1.00 0.00 C ATOM 129 CE LYS A 9 14.536 -1.668 -6.650 1.00 0.00 C ATOM 130 NZ LYS A 9 15.488 -2.754 -6.283 1.00 0.00 N ATOM 0 H LYS A 9 10.184 -0.142 -5.113 1.00 0.00 H new ATOM 0 HA LYS A 9 10.260 -2.188 -3.220 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.625 -2.489 -4.151 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.312 -2.546 -5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.158 -0.818 -6.467 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.234 0.186 -5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.486 0.072 -5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.344 -1.444 -4.523 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.690 -2.094 -7.189 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.026 -0.969 -7.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.809 -3.241 -7.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.308 -2.345 -5.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.013 -3.435 -5.657 1.00 0.00 H new ATOM 144 N SER A 10 11.820 0.492 -2.314 1.00 0.00 N ATOM 145 CA SER A 10 12.552 1.133 -1.228 1.00 0.00 C ATOM 146 C SER A 10 11.630 1.415 -0.044 1.00 0.00 C ATOM 147 O SER A 10 12.088 1.601 1.084 1.00 0.00 O ATOM 148 CB SER A 10 13.189 2.436 -1.713 1.00 0.00 C ATOM 149 OG SER A 10 12.293 3.169 -2.531 1.00 0.00 O ATOM 0 H SER A 10 11.439 1.139 -3.005 1.00 0.00 H new ATOM 0 HA SER A 10 13.338 0.452 -0.901 1.00 0.00 H new ATOM 0 HB2 SER A 10 13.482 3.042 -0.856 1.00 0.00 H new ATOM 0 HB3 SER A 10 14.098 2.214 -2.272 1.00 0.00 H new ATOM 0 HG SER A 10 12.724 3.998 -2.827 1.00 0.00 H new ATOM 155 N LYS A 11 10.329 1.445 -0.310 1.00 0.00 N ATOM 156 CA LYS A 11 9.341 1.702 0.732 1.00 0.00 C ATOM 157 C LYS A 11 8.062 0.912 0.475 1.00 0.00 C ATOM 158 O LYS A 11 7.340 1.176 -0.485 1.00 0.00 O ATOM 159 CB LYS A 11 9.024 3.198 0.804 1.00 0.00 C ATOM 160 CG LYS A 11 8.934 3.733 2.222 1.00 0.00 C ATOM 161 CD LYS A 11 10.284 3.700 2.917 1.00 0.00 C ATOM 162 CE LYS A 11 11.105 4.940 2.601 1.00 0.00 C ATOM 163 NZ LYS A 11 12.230 5.122 3.561 1.00 0.00 N ATOM 0 H LYS A 11 9.934 1.295 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 11 9.761 1.379 1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.793 3.750 0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.080 3.386 0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.559 4.756 2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.217 3.141 2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.138 3.624 3.994 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.832 2.811 2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.501 4.865 1.588 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.460 5.818 2.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.765 5.978 3.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.852 5.219 4.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.860 4.296 3.518 1.00 0.00 H new ATOM 177 N ASN A 12 7.787 -0.057 1.343 1.00 0.00 N ATOM 178 CA ASN A 12 6.593 -0.885 1.210 1.00 0.00 C ATOM 179 C ASN A 12 5.371 -0.172 1.780 1.00 0.00 C ATOM 180 O ASN A 12 4.697 -0.692 2.670 1.00 0.00 O ATOM 181 CB ASN A 12 6.795 -2.224 1.921 1.00 0.00 C ATOM 182 CG ASN A 12 5.617 -3.161 1.734 1.00 0.00 C ATOM 183 OD1 ASN A 12 5.069 -3.277 0.639 1.00 0.00 O ATOM 184 ND2 ASN A 12 5.223 -3.836 2.808 1.00 0.00 N ATOM 0 H ASN A 12 8.374 -0.288 2.145 1.00 0.00 H new ATOM 0 HA ASN A 12 6.423 -1.067 0.149 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.699 -2.701 1.542 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.950 -2.047 2.985 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.436 -4.482 2.744 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.707 -3.708 3.697 1.00 0.00 H new ATOM 191 N GLU A 13 5.091 1.019 1.261 1.00 0.00 N ATOM 192 CA GLU A 13 3.949 1.802 1.719 1.00 0.00 C ATOM 193 C GLU A 13 2.963 2.045 0.580 1.00 0.00 C ATOM 194 O GLU A 13 3.363 2.274 -0.562 1.00 0.00 O ATOM 195 CB GLU A 13 4.418 3.139 2.296 1.00 0.00 C ATOM 196 CG GLU A 13 4.987 4.086 1.253 1.00 0.00 C ATOM 197 CD GLU A 13 6.113 4.946 1.797 1.00 0.00 C ATOM 198 OE1 GLU A 13 6.304 4.960 3.031 1.00 0.00 O ATOM 199 OE2 GLU A 13 6.801 5.603 0.988 1.00 0.00 O ATOM 0 H GLU A 13 5.639 1.463 0.524 1.00 0.00 H new ATOM 0 HA GLU A 13 3.442 1.235 2.500 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.579 3.624 2.796 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.176 2.951 3.056 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.354 3.508 0.405 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.191 4.730 0.880 1.00 0.00 H new ATOM 206 N CYS A 14 1.676 1.992 0.899 1.00 0.00 N ATOM 207 CA CYS A 14 0.631 2.205 -0.096 1.00 0.00 C ATOM 208 C CYS A 14 0.347 3.692 -0.278 1.00 0.00 C ATOM 209 O CYS A 14 -0.139 4.359 0.636 1.00 0.00 O ATOM 210 CB CYS A 14 -0.649 1.475 0.312 1.00 0.00 C ATOM 211 SG CYS A 14 -1.926 1.451 -0.968 1.00 0.00 S ATOM 0 H CYS A 14 1.330 1.803 1.840 1.00 0.00 H new ATOM 0 HA CYS A 14 0.982 1.802 -1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.399 0.448 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.055 1.948 1.206 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.640 0.371 -0.849 1.00 0.00 H new ATOM 217 N LYS A 15 0.656 4.208 -1.463 1.00 0.00 N ATOM 218 CA LYS A 15 0.435 5.618 -1.764 1.00 0.00 C ATOM 219 C LYS A 15 -0.873 5.813 -2.523 1.00 0.00 C ATOM 220 O LYS A 15 -0.874 6.031 -3.734 1.00 0.00 O ATOM 221 CB LYS A 15 1.601 6.173 -2.586 1.00 0.00 C ATOM 222 CG LYS A 15 1.932 5.339 -3.812 1.00 0.00 C ATOM 223 CD LYS A 15 1.940 6.183 -5.075 1.00 0.00 C ATOM 224 CE LYS A 15 3.349 6.622 -5.444 1.00 0.00 C ATOM 225 NZ LYS A 15 3.436 7.078 -6.859 1.00 0.00 N ATOM 0 H LYS A 15 1.060 3.671 -2.230 1.00 0.00 H new ATOM 0 HA LYS A 15 0.372 6.160 -0.821 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.361 7.188 -2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.485 6.237 -1.951 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.907 4.869 -3.681 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.202 4.536 -3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.508 5.613 -5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.310 7.061 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.663 7.430 -4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.040 5.794 -5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.412 7.369 -7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.161 6.300 -7.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.796 7.885 -7.004 1.00 0.00 H new ATOM 239 N TYR A 16 -1.986 5.735 -1.802 1.00 0.00 N ATOM 240 CA TYR A 16 -3.302 5.902 -2.407 1.00 0.00 C ATOM 241 C TYR A 16 -3.888 7.270 -2.069 1.00 0.00 C ATOM 242 O TYR A 16 -3.311 8.031 -1.293 1.00 0.00 O ATOM 243 CB TYR A 16 -4.249 4.797 -1.933 1.00 0.00 C ATOM 244 CG TYR A 16 -4.624 4.908 -0.471 1.00 0.00 C ATOM 245 CD1 TYR A 16 -3.841 4.315 0.512 1.00 0.00 C ATOM 246 CD2 TYR A 16 -5.760 5.602 -0.075 1.00 0.00 C ATOM 247 CE1 TYR A 16 -4.179 4.412 1.848 1.00 0.00 C ATOM 248 CE2 TYR A 16 -6.104 5.705 1.259 1.00 0.00 C ATOM 249 CZ TYR A 16 -5.312 5.109 2.216 1.00 0.00 C ATOM 250 OH TYR A 16 -5.652 5.208 3.546 1.00 0.00 O ATOM 0 H TYR A 16 -2.003 5.557 -0.798 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.188 5.834 -3.489 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.157 4.824 -2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.780 3.828 -2.107 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.954 3.769 0.227 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.385 6.069 -0.822 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.560 3.945 2.600 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.990 6.250 1.550 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.475 5.732 3.635 1.00 0.00 H new ATOM 260 N LYS A 17 -5.040 7.574 -2.657 1.00 0.00 N ATOM 261 CA LYS A 17 -5.707 8.848 -2.419 1.00 0.00 C ATOM 262 C LYS A 17 -6.916 8.667 -1.506 1.00 0.00 C ATOM 263 O LYS A 17 -7.706 7.740 -1.684 1.00 0.00 O ATOM 264 CB LYS A 17 -6.146 9.474 -3.745 1.00 0.00 C ATOM 265 CG LYS A 17 -7.062 10.674 -3.578 1.00 0.00 C ATOM 266 CD LYS A 17 -8.518 10.299 -3.803 1.00 0.00 C ATOM 267 CE LYS A 17 -8.957 10.601 -5.226 1.00 0.00 C ATOM 268 NZ LYS A 17 -8.667 9.468 -6.149 1.00 0.00 N ATOM 0 H LYS A 17 -5.531 6.955 -3.302 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.998 9.514 -1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.261 9.778 -4.304 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.656 8.718 -4.342 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.942 11.088 -2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.773 11.454 -4.282 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.658 9.238 -3.595 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.148 10.847 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.026 10.815 -5.239 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.448 11.497 -5.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.027 9.693 -7.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.640 9.313 -6.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.132 8.606 -5.798 1.00 0.00 H new ATOM 282 N ASN A 18 -7.056 9.560 -0.532 1.00 0.00 N ATOM 283 CA ASN A 18 -8.169 9.497 0.408 1.00 0.00 C ATOM 284 C ASN A 18 -8.794 10.876 0.603 1.00 0.00 C ATOM 285 O ASN A 18 -8.203 11.894 0.240 1.00 0.00 O ATOM 286 CB ASN A 18 -7.699 8.944 1.754 1.00 0.00 C ATOM 287 CG ASN A 18 -7.207 10.033 2.687 1.00 0.00 C ATOM 288 OD1 ASN A 18 -7.716 10.192 3.797 1.00 0.00 O ATOM 289 ND2 ASN A 18 -6.211 10.789 2.241 1.00 0.00 N ATOM 0 H ASN A 18 -6.413 10.336 -0.373 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.924 8.829 -0.007 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.519 8.406 2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.899 8.223 1.588 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.837 11.537 2.825 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.819 10.622 1.314 1.00 0.00 H new ATOM 296 N ASP A 19 -9.991 10.902 1.179 1.00 0.00 N ATOM 297 CA ASP A 19 -10.694 12.155 1.425 1.00 0.00 C ATOM 298 C ASP A 19 -11.198 12.760 0.118 1.00 0.00 C ATOM 299 O ASP A 19 -12.398 12.764 -0.154 1.00 0.00 O ATOM 300 CB ASP A 19 -9.778 13.147 2.141 1.00 0.00 C ATOM 301 CG ASP A 19 -10.553 14.234 2.862 1.00 0.00 C ATOM 302 OD1 ASP A 19 -11.687 14.537 2.435 1.00 0.00 O ATOM 303 OD2 ASP A 19 -10.024 14.781 3.852 1.00 0.00 O ATOM 0 H ASP A 19 -10.495 10.069 1.484 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.553 11.942 2.062 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.157 12.611 2.858 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.105 13.605 1.416 1.00 0.00 H new ATOM 308 N ALA A 20 -10.272 13.272 -0.687 1.00 0.00 N ATOM 309 CA ALA A 20 -10.622 13.879 -1.964 1.00 0.00 C ATOM 310 C ALA A 20 -9.383 14.410 -2.677 1.00 0.00 C ATOM 311 O ALA A 20 -9.413 15.482 -3.279 1.00 0.00 O ATOM 312 CB ALA A 20 -11.634 14.995 -1.759 1.00 0.00 C ATOM 0 H ALA A 20 -9.274 13.278 -0.476 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.070 13.110 -2.593 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.886 15.439 -2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.535 14.589 -1.300 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.207 15.758 -1.108 1.00 0.00 H new ATOM 318 N GLY A 21 -8.292 13.653 -2.603 1.00 0.00 N ATOM 319 CA GLY A 21 -7.058 14.065 -3.244 1.00 0.00 C ATOM 320 C GLY A 21 -5.872 14.021 -2.302 1.00 0.00 C ATOM 321 O GLY A 21 -4.744 14.321 -2.695 1.00 0.00 O ATOM 0 H GLY A 21 -8.242 12.761 -2.110 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.863 13.418 -4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.174 15.078 -3.630 1.00 0.00 H new ATOM 325 N LYS A 22 -6.125 13.649 -1.051 1.00 0.00 N ATOM 326 CA LYS A 22 -5.069 13.568 -0.048 1.00 0.00 C ATOM 327 C LYS A 22 -4.276 12.273 -0.197 1.00 0.00 C ATOM 328 O LYS A 22 -4.833 11.179 -0.106 1.00 0.00 O ATOM 329 CB LYS A 22 -5.667 13.653 1.357 1.00 0.00 C ATOM 330 CG LYS A 22 -5.992 15.071 1.795 1.00 0.00 C ATOM 331 CD LYS A 22 -5.215 15.461 3.042 1.00 0.00 C ATOM 332 CE LYS A 22 -5.915 16.575 3.808 1.00 0.00 C ATOM 333 NZ LYS A 22 -7.071 16.065 4.594 1.00 0.00 N ATOM 0 H LYS A 22 -7.052 13.399 -0.708 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.391 14.408 -0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.576 13.053 1.393 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.967 13.213 2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.758 15.765 0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.061 15.157 1.990 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.100 14.590 3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.213 15.785 2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.204 17.057 4.479 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.259 17.336 3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.785 16.816 4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.490 15.248 4.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.747 15.774 5.539 1.00 0.00 H new ATOM 347 N ASP A 23 -2.974 12.405 -0.425 1.00 0.00 N ATOM 348 CA ASP A 23 -2.104 11.246 -0.583 1.00 0.00 C ATOM 349 C ASP A 23 -1.818 10.593 0.766 1.00 0.00 C ATOM 350 O ASP A 23 -1.254 11.219 1.663 1.00 0.00 O ATOM 351 CB ASP A 23 -0.792 11.654 -1.255 1.00 0.00 C ATOM 352 CG ASP A 23 -1.015 12.483 -2.505 1.00 0.00 C ATOM 353 OD1 ASP A 23 -1.827 12.065 -3.356 1.00 0.00 O ATOM 354 OD2 ASP A 23 -0.376 13.549 -2.633 1.00 0.00 O ATOM 0 H ASP A 23 -2.498 13.304 -0.505 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.617 10.521 -1.215 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.187 12.222 -0.549 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.225 10.759 -1.512 1.00 0.00 H new ATOM 359 N THR A 24 -2.212 9.330 0.901 1.00 0.00 N ATOM 360 CA THR A 24 -2.000 8.593 2.140 1.00 0.00 C ATOM 361 C THR A 24 -0.872 7.578 1.991 1.00 0.00 C ATOM 362 O THR A 24 -0.816 6.837 1.010 1.00 0.00 O ATOM 363 CB THR A 24 -3.279 7.859 2.583 1.00 0.00 C ATOM 364 OG1 THR A 24 -4.395 8.756 2.553 1.00 0.00 O ATOM 365 CG2 THR A 24 -3.119 7.288 3.984 1.00 0.00 C ATOM 0 H THR A 24 -2.679 8.797 0.168 1.00 0.00 H new ATOM 0 HA THR A 24 -1.728 9.326 2.900 1.00 0.00 H new ATOM 0 HB THR A 24 -3.456 7.036 1.891 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.075 8.453 3.190 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.035 6.774 4.274 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.288 6.583 3.997 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.919 8.097 4.686 1.00 0.00 H new ATOM 373 N PHE A 25 0.026 7.551 2.970 1.00 0.00 N ATOM 374 CA PHE A 25 1.154 6.627 2.946 1.00 0.00 C ATOM 375 C PHE A 25 1.259 5.864 4.263 1.00 0.00 C ATOM 376 O PHE A 25 1.380 6.464 5.332 1.00 0.00 O ATOM 377 CB PHE A 25 2.456 7.384 2.677 1.00 0.00 C ATOM 378 CG PHE A 25 2.411 8.232 1.438 1.00 0.00 C ATOM 379 CD1 PHE A 25 1.831 9.490 1.465 1.00 0.00 C ATOM 380 CD2 PHE A 25 2.949 7.771 0.247 1.00 0.00 C ATOM 381 CE1 PHE A 25 1.788 10.272 0.325 1.00 0.00 C ATOM 382 CE2 PHE A 25 2.909 8.547 -0.895 1.00 0.00 C ATOM 383 CZ PHE A 25 2.328 9.801 -0.856 1.00 0.00 C ATOM 0 H PHE A 25 -0.005 8.158 3.789 1.00 0.00 H new ATOM 0 HA PHE A 25 0.987 5.910 2.142 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.682 8.019 3.534 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.272 6.667 2.588 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.408 9.864 2.386 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.405 6.793 0.211 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.332 11.251 0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.331 8.175 -1.817 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.296 10.411 -1.747 1.00 0.00 H new ATOM 393 N ILE A 26 1.212 4.539 4.178 1.00 0.00 N ATOM 394 CA ILE A 26 1.303 3.694 5.363 1.00 0.00 C ATOM 395 C ILE A 26 1.886 2.327 5.019 1.00 0.00 C ATOM 396 O ILE A 26 1.305 1.570 4.241 1.00 0.00 O ATOM 397 CB ILE A 26 -0.075 3.501 6.024 1.00 0.00 C ATOM 398 CG1 ILE A 26 0.034 2.537 7.207 1.00 0.00 C ATOM 399 CG2 ILE A 26 -1.083 2.989 5.006 1.00 0.00 C ATOM 400 CD1 ILE A 26 1.014 2.988 8.266 1.00 0.00 C ATOM 0 H ILE A 26 1.111 4.027 3.301 1.00 0.00 H new ATOM 0 HA ILE A 26 1.965 4.203 6.064 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.422 4.465 6.396 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.950 2.419 7.661 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.335 1.556 6.839 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.052 2.857 5.488 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.177 3.709 4.193 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.744 2.033 4.607 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.039 2.256 9.074 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.008 3.078 7.827 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.703 3.955 8.662 1.00 0.00 H new ATOM 412 N LYS A 27 3.036 2.015 5.607 1.00 0.00 N ATOM 413 CA LYS A 27 3.696 0.739 5.367 1.00 0.00 C ATOM 414 C LYS A 27 2.739 -0.424 5.609 1.00 0.00 C ATOM 415 O LYS A 27 2.090 -0.498 6.653 1.00 0.00 O ATOM 416 CB LYS A 27 4.924 0.599 6.270 1.00 0.00 C ATOM 417 CG LYS A 27 6.131 -0.001 5.569 1.00 0.00 C ATOM 418 CD LYS A 27 7.423 0.656 6.020 1.00 0.00 C ATOM 419 CE LYS A 27 8.610 0.173 5.202 1.00 0.00 C ATOM 420 NZ LYS A 27 9.775 -0.173 6.065 1.00 0.00 N ATOM 0 H LYS A 27 3.530 2.630 6.254 1.00 0.00 H new ATOM 0 HA LYS A 27 4.014 0.714 4.325 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.192 1.581 6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.665 -0.024 7.126 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.176 -1.071 5.772 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.021 0.114 4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.333 1.738 5.928 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.594 0.439 7.074 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.318 -0.700 4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.901 0.947 4.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.564 -0.498 5.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.070 0.667 6.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.505 -0.930 6.725 1.00 0.00 H new ATOM 434 N CYS A 28 2.657 -1.329 4.641 1.00 0.00 N ATOM 435 CA CYS A 28 1.779 -2.489 4.749 1.00 0.00 C ATOM 436 C CYS A 28 2.411 -3.569 5.621 1.00 0.00 C ATOM 437 O CYS A 28 3.632 -3.661 5.751 1.00 0.00 O ATOM 438 CB CYS A 28 1.470 -3.051 3.362 1.00 0.00 C ATOM 439 SG CYS A 28 1.099 -1.792 2.119 1.00 0.00 S ATOM 0 H CYS A 28 3.188 -1.282 3.771 1.00 0.00 H new ATOM 0 HA CYS A 28 0.849 -2.168 5.218 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.322 -3.640 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.622 -3.731 3.438 1.00 0.00 H new ATOM 0 HG CYS A 28 1.101 -2.335 0.938 1.00 0.00 H new ATOM 445 N PRO A 29 1.561 -4.406 6.235 1.00 0.00 N ATOM 446 CA PRO A 29 2.014 -5.494 7.106 1.00 0.00 C ATOM 447 C PRO A 29 2.705 -6.610 6.329 1.00 0.00 C ATOM 448 O PRO A 29 2.080 -7.603 5.959 1.00 0.00 O ATOM 449 CB PRO A 29 0.716 -6.007 7.736 1.00 0.00 C ATOM 450 CG PRO A 29 -0.348 -5.644 6.760 1.00 0.00 C ATOM 451 CD PRO A 29 0.094 -4.355 6.125 1.00 0.00 C ATOM 0 HA PRO A 29 2.752 -5.154 7.832 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.754 -7.084 7.898 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.537 -5.544 8.707 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.473 -6.425 6.010 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.310 -5.524 7.258 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.229 -4.287 5.086 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.318 -3.489 6.644 1.00 0.00 H new ATOM 459 N LYS A 30 4.000 -6.439 6.086 1.00 0.00 N ATOM 460 CA LYS A 30 4.778 -7.432 5.355 1.00 0.00 C ATOM 461 C LYS A 30 6.225 -7.455 5.840 1.00 0.00 C ATOM 462 O LYS A 30 7.131 -6.998 5.144 1.00 0.00 O ATOM 463 CB LYS A 30 4.739 -7.137 3.854 1.00 0.00 C ATOM 464 CG LYS A 30 3.381 -7.385 3.221 1.00 0.00 C ATOM 465 CD LYS A 30 3.086 -8.871 3.097 1.00 0.00 C ATOM 466 CE LYS A 30 1.631 -9.179 3.411 1.00 0.00 C ATOM 467 NZ LYS A 30 1.489 -10.426 4.214 1.00 0.00 N ATOM 0 H LYS A 30 4.533 -5.622 6.385 1.00 0.00 H new ATOM 0 HA LYS A 30 4.335 -8.411 5.539 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.023 -6.098 3.689 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.483 -7.755 3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.606 -6.908 3.821 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.349 -6.923 2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.320 -9.206 2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.732 -9.429 3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.192 -8.344 3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.072 -9.280 2.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.482 -10.602 4.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.885 -11.228 3.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.001 -10.320 5.113 1.00 0.00 H new ATOM 481 N PHE A 31 6.433 -7.993 7.038 1.00 0.00 N ATOM 482 CA PHE A 31 7.769 -8.077 7.617 1.00 0.00 C ATOM 483 C PHE A 31 8.598 -9.149 6.916 1.00 0.00 C ATOM 484 O PHE A 31 8.247 -9.611 5.831 1.00 0.00 O ATOM 485 CB PHE A 31 7.682 -8.380 9.113 1.00 0.00 C ATOM 486 CG PHE A 31 6.754 -7.462 9.858 1.00 0.00 C ATOM 487 CD1 PHE A 31 5.413 -7.779 10.001 1.00 0.00 C ATOM 488 CD2 PHE A 31 7.224 -6.284 10.414 1.00 0.00 C ATOM 489 CE1 PHE A 31 4.557 -6.937 10.686 1.00 0.00 C ATOM 490 CE2 PHE A 31 6.373 -5.438 11.100 1.00 0.00 C ATOM 491 CZ PHE A 31 5.037 -5.765 11.236 1.00 0.00 C ATOM 0 H PHE A 31 5.694 -8.377 7.626 1.00 0.00 H new ATOM 0 HA PHE A 31 8.260 -7.114 7.478 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.348 -9.409 9.248 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.679 -8.308 9.549 1.00 0.00 H new ATOM 0 HD1 PHE A 31 5.032 -8.694 9.572 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.267 -6.023 10.310 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.514 -7.196 10.791 1.00 0.00 H new ATOM 0 HE2 PHE A 31 6.752 -4.522 11.529 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.370 -5.105 11.771 1.00 0.00 H new ATOM 501 N ASP A 32 9.701 -9.539 7.545 1.00 0.00 N ATOM 502 CA ASP A 32 10.582 -10.556 6.984 1.00 0.00 C ATOM 503 C ASP A 32 9.786 -11.782 6.543 1.00 0.00 C ATOM 504 O ASP A 32 9.563 -12.703 7.326 1.00 0.00 O ATOM 505 CB ASP A 32 11.644 -10.964 8.007 1.00 0.00 C ATOM 506 CG ASP A 32 12.736 -11.819 7.398 1.00 0.00 C ATOM 507 OD1 ASP A 32 12.461 -12.994 7.077 1.00 0.00 O ATOM 508 OD2 ASP A 32 13.869 -11.314 7.242 1.00 0.00 O ATOM 0 H ASP A 32 10.006 -9.166 8.444 1.00 0.00 H new ATOM 0 HA ASP A 32 11.075 -10.131 6.110 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.088 -10.069 8.442 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.169 -11.512 8.821 1.00 0.00 H new ATOM 513 N ASN A 33 9.358 -11.782 5.285 1.00 0.00 N ATOM 514 CA ASN A 33 8.585 -12.892 4.741 1.00 0.00 C ATOM 515 C ASN A 33 8.173 -12.613 3.299 1.00 0.00 C ATOM 516 O ASN A 33 8.396 -13.433 2.407 1.00 0.00 O ATOM 517 CB ASN A 33 7.343 -13.144 5.598 1.00 0.00 C ATOM 518 CG ASN A 33 7.159 -14.612 5.933 1.00 0.00 C ATOM 519 OD1 ASN A 33 6.204 -15.247 5.485 1.00 0.00 O ATOM 520 ND2 ASN A 33 8.076 -15.158 6.723 1.00 0.00 N ATOM 0 H ASN A 33 9.533 -11.026 4.623 1.00 0.00 H new ATOM 0 HA ASN A 33 9.215 -13.782 4.755 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.420 -12.570 6.522 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.461 -12.781 5.070 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.006 -16.142 6.982 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.851 -14.593 7.071 1.00 0.00 H new ATOM 527 N LYS A 34 7.571 -11.450 3.076 1.00 0.00 N ATOM 528 CA LYS A 34 7.128 -11.060 1.742 1.00 0.00 C ATOM 529 C LYS A 34 7.086 -9.543 1.606 1.00 0.00 C ATOM 530 O LYS A 34 6.032 -8.961 1.344 1.00 0.00 O ATOM 531 CB LYS A 34 5.746 -11.648 1.448 1.00 0.00 C ATOM 532 CG LYS A 34 5.755 -13.154 1.250 1.00 0.00 C ATOM 533 CD LYS A 34 6.644 -13.557 0.085 1.00 0.00 C ATOM 534 CE LYS A 34 5.860 -14.314 -0.977 1.00 0.00 C ATOM 535 NZ LYS A 34 5.623 -15.732 -0.589 1.00 0.00 N ATOM 0 H LYS A 34 7.378 -10.760 3.802 1.00 0.00 H new ATOM 0 HA LYS A 34 7.843 -11.453 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.074 -11.402 2.270 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.342 -11.175 0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.105 -13.640 2.161 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.738 -13.505 1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.092 -12.667 -0.357 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.462 -14.179 0.448 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.903 -13.819 -1.144 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.404 -14.282 -1.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.086 -16.212 -1.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.536 -16.212 -0.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.082 -15.763 0.298 1.00 0.00 H new ATOM 549 N LYS A 35 8.237 -8.904 1.783 1.00 0.00 N ATOM 550 CA LYS A 35 8.333 -7.453 1.676 1.00 0.00 C ATOM 551 C LYS A 35 8.364 -7.015 0.216 1.00 0.00 C ATOM 552 O LYS A 35 8.595 -7.827 -0.680 1.00 0.00 O ATOM 553 CB LYS A 35 9.586 -6.950 2.398 1.00 0.00 C ATOM 554 CG LYS A 35 9.289 -5.975 3.523 1.00 0.00 C ATOM 555 CD LYS A 35 10.346 -4.886 3.611 1.00 0.00 C ATOM 556 CE LYS A 35 11.670 -5.436 4.121 1.00 0.00 C ATOM 557 NZ LYS A 35 12.581 -5.812 3.005 1.00 0.00 N ATOM 0 H LYS A 35 9.118 -9.369 2.002 1.00 0.00 H new ATOM 0 HA LYS A 35 7.451 -7.020 2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.129 -7.804 2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.243 -6.468 1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.311 -5.522 3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.241 -6.514 4.469 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.491 -4.438 2.628 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.000 -4.094 4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.155 -4.690 4.750 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.484 -6.308 4.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.549 -5.922 3.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.265 -6.710 2.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.566 -5.067 2.279 1.00 0.00 H new ATOM 571 N CYS A 36 8.131 -5.729 -0.016 1.00 0.00 N ATOM 572 CA CYS A 36 8.133 -5.182 -1.369 1.00 0.00 C ATOM 573 C CYS A 36 9.406 -5.574 -2.111 1.00 0.00 C ATOM 574 O CYS A 36 10.495 -5.592 -1.535 1.00 0.00 O ATOM 575 CB CYS A 36 7.999 -3.659 -1.328 1.00 0.00 C ATOM 576 SG CYS A 36 9.439 -2.813 -0.635 1.00 0.00 S ATOM 0 H CYS A 36 7.938 -5.044 0.715 1.00 0.00 H new ATOM 0 HA CYS A 36 7.279 -5.598 -1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.827 -3.292 -2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.119 -3.398 -0.740 1.00 0.00 H new ATOM 0 HG CYS A 36 9.461 -1.582 -1.052 1.00 0.00 H new ATOM 582 N THR A 37 9.264 -5.889 -3.395 1.00 0.00 N ATOM 583 CA THR A 37 10.402 -6.283 -4.215 1.00 0.00 C ATOM 584 C THR A 37 10.178 -5.917 -5.679 1.00 0.00 C ATOM 585 O THR A 37 10.402 -6.732 -6.575 1.00 0.00 O ATOM 586 CB THR A 37 10.672 -7.796 -4.113 1.00 0.00 C ATOM 587 OG1 THR A 37 9.448 -8.524 -4.262 1.00 0.00 O ATOM 588 CG2 THR A 37 11.314 -8.142 -2.777 1.00 0.00 C ATOM 0 H THR A 37 8.372 -5.879 -3.889 1.00 0.00 H new ATOM 0 HA THR A 37 11.267 -5.740 -3.835 1.00 0.00 H new ATOM 0 HB THR A 37 11.359 -8.074 -4.912 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.629 -9.485 -4.198 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.495 -9.216 -2.728 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.260 -7.609 -2.679 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.647 -7.849 -1.966 1.00 0.00 H new ATOM 596 N LYS A 38 9.735 -4.686 -5.915 1.00 0.00 N ATOM 597 CA LYS A 38 9.482 -4.211 -7.269 1.00 0.00 C ATOM 598 C LYS A 38 9.081 -2.739 -7.263 1.00 0.00 C ATOM 599 O LYS A 38 8.431 -2.268 -6.330 1.00 0.00 O ATOM 600 CB LYS A 38 8.384 -5.047 -7.929 1.00 0.00 C ATOM 601 CG LYS A 38 8.788 -5.633 -9.271 1.00 0.00 C ATOM 602 CD LYS A 38 8.414 -7.103 -9.373 1.00 0.00 C ATOM 603 CE LYS A 38 7.025 -7.284 -9.966 1.00 0.00 C ATOM 604 NZ LYS A 38 6.901 -8.570 -10.707 1.00 0.00 N ATOM 0 H LYS A 38 9.544 -4.000 -5.185 1.00 0.00 H new ATOM 0 HA LYS A 38 10.403 -4.316 -7.842 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.104 -5.859 -7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.499 -4.426 -8.065 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.303 -5.077 -10.073 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.863 -5.520 -9.410 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.145 -7.624 -9.991 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.451 -7.559 -8.383 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.283 -7.251 -9.168 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.807 -6.455 -10.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.940 -8.655 -11.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.592 -8.591 -11.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.084 -9.363 -10.059 1.00 0.00 H new ATOM 618 N ASP A 39 9.471 -2.020 -8.310 1.00 0.00 N ATOM 619 CA ASP A 39 9.149 -0.603 -8.426 1.00 0.00 C ATOM 620 C ASP A 39 7.662 -0.404 -8.709 1.00 0.00 C ATOM 621 O ASP A 39 7.144 -0.878 -9.719 1.00 0.00 O ATOM 622 CB ASP A 39 9.982 0.043 -9.535 1.00 0.00 C ATOM 623 CG ASP A 39 11.374 -0.551 -9.632 1.00 0.00 C ATOM 624 OD1 ASP A 39 12.240 -0.167 -8.820 1.00 0.00 O ATOM 625 OD2 ASP A 39 11.597 -1.398 -10.522 1.00 0.00 O ATOM 0 H ASP A 39 10.010 -2.395 -9.090 1.00 0.00 H new ATOM 0 HA ASP A 39 9.388 -0.124 -7.477 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.470 -0.080 -10.489 1.00 0.00 H new ATOM 0 HB3 ASP A 39 10.059 1.115 -9.351 1.00 0.00 H new ATOM 630 N ASN A 40 6.983 0.299 -7.808 1.00 0.00 N ATOM 631 CA ASN A 40 5.556 0.559 -7.961 1.00 0.00 C ATOM 632 C ASN A 40 4.767 -0.747 -8.002 1.00 0.00 C ATOM 633 O ASN A 40 4.048 -1.019 -8.962 1.00 0.00 O ATOM 634 CB ASN A 40 5.296 1.366 -9.234 1.00 0.00 C ATOM 635 CG ASN A 40 5.452 2.858 -9.014 1.00 0.00 C ATOM 636 OD1 ASN A 40 4.618 3.652 -9.450 1.00 0.00 O ATOM 637 ND2 ASN A 40 6.525 3.247 -8.336 1.00 0.00 N ATOM 0 H ASN A 40 7.397 0.698 -6.966 1.00 0.00 H new ATOM 0 HA ASN A 40 5.223 1.137 -7.099 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.986 1.042 -10.013 1.00 0.00 H new ATOM 0 HB3 ASN A 40 4.288 1.158 -9.594 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.684 4.239 -8.158 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.190 2.554 -7.993 1.00 0.00 H new ATOM 644 N ASN A 41 4.907 -1.549 -6.953 1.00 0.00 N ATOM 645 CA ASN A 41 4.207 -2.827 -6.869 1.00 0.00 C ATOM 646 C ASN A 41 2.695 -2.621 -6.892 1.00 0.00 C ATOM 647 O ASN A 41 2.210 -1.536 -7.212 1.00 0.00 O ATOM 648 CB ASN A 41 4.612 -3.571 -5.595 1.00 0.00 C ATOM 649 CG ASN A 41 5.179 -4.947 -5.885 1.00 0.00 C ATOM 650 OD1 ASN A 41 4.740 -5.630 -6.810 1.00 0.00 O ATOM 651 ND2 ASN A 41 6.162 -5.360 -5.093 1.00 0.00 N ATOM 0 H ASN A 41 5.498 -1.338 -6.149 1.00 0.00 H new ATOM 0 HA ASN A 41 4.488 -3.425 -7.736 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.353 -2.982 -5.054 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.744 -3.669 -4.943 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.584 -6.277 -5.240 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.495 -4.760 -4.338 1.00 0.00 H new ATOM 658 N LYS A 42 1.956 -3.671 -6.552 1.00 0.00 N ATOM 659 CA LYS A 42 0.500 -3.607 -6.532 1.00 0.00 C ATOM 660 C LYS A 42 -0.029 -3.680 -5.103 1.00 0.00 C ATOM 661 O LYS A 42 0.099 -4.707 -4.436 1.00 0.00 O ATOM 662 CB LYS A 42 -0.094 -4.747 -7.364 1.00 0.00 C ATOM 663 CG LYS A 42 -1.301 -4.334 -8.188 1.00 0.00 C ATOM 664 CD LYS A 42 -1.508 -5.257 -9.377 1.00 0.00 C ATOM 665 CE LYS A 42 -2.985 -5.464 -9.673 1.00 0.00 C ATOM 666 NZ LYS A 42 -3.548 -6.610 -8.906 1.00 0.00 N ATOM 0 H LYS A 42 2.342 -4.577 -6.286 1.00 0.00 H new ATOM 0 HA LYS A 42 0.199 -2.653 -6.965 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.675 -5.137 -8.031 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.381 -5.561 -6.698 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.192 -4.343 -7.560 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.170 -3.311 -8.539 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.016 -4.837 -10.254 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.038 -6.220 -9.177 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.536 -4.556 -9.427 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.121 -5.639 -10.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.557 -6.719 -9.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.039 -7.481 -9.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.442 -6.431 -7.887 1.00 0.00 H new ATOM 680 N CYS A 43 -0.623 -2.585 -4.640 1.00 0.00 N ATOM 681 CA CYS A 43 -1.171 -2.525 -3.290 1.00 0.00 C ATOM 682 C CYS A 43 -2.615 -2.036 -3.312 1.00 0.00 C ATOM 683 O CYS A 43 -3.131 -1.631 -4.355 1.00 0.00 O ATOM 684 CB CYS A 43 -0.321 -1.606 -2.413 1.00 0.00 C ATOM 685 SG CYS A 43 0.906 -2.472 -1.408 1.00 0.00 S ATOM 0 H CYS A 43 -0.737 -1.727 -5.180 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.154 -3.531 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.191 -0.885 -3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.979 -1.039 -1.755 1.00 0.00 H new ATOM 0 HG CYS A 43 2.096 -2.234 -1.875 1.00 0.00 H new ATOM 691 N THR A 44 -3.267 -2.078 -2.153 1.00 0.00 N ATOM 692 CA THR A 44 -4.652 -1.641 -2.038 1.00 0.00 C ATOM 693 C THR A 44 -5.044 -1.434 -0.580 1.00 0.00 C ATOM 694 O THR A 44 -4.345 -1.877 0.330 1.00 0.00 O ATOM 695 CB THR A 44 -5.615 -2.660 -2.678 1.00 0.00 C ATOM 696 OG1 THR A 44 -4.971 -3.931 -2.806 1.00 0.00 O ATOM 697 CG2 THR A 44 -6.079 -2.180 -4.044 1.00 0.00 C ATOM 0 H THR A 44 -2.856 -2.411 -1.281 1.00 0.00 H new ATOM 0 HA THR A 44 -4.731 -0.693 -2.570 1.00 0.00 H new ATOM 0 HB THR A 44 -6.486 -2.760 -2.030 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.591 -4.572 -3.212 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.758 -2.915 -4.477 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.596 -1.226 -3.938 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.216 -2.054 -4.698 1.00 0.00 H new ATOM 705 N VAL A 45 -6.169 -0.758 -0.365 1.00 0.00 N ATOM 706 CA VAL A 45 -6.656 -0.494 0.984 1.00 0.00 C ATOM 707 C VAL A 45 -8.178 -0.410 1.012 1.00 0.00 C ATOM 708 O VAL A 45 -8.784 0.322 0.230 1.00 0.00 O ATOM 709 CB VAL A 45 -6.070 0.815 1.545 1.00 0.00 C ATOM 710 CG1 VAL A 45 -6.744 1.182 2.858 1.00 0.00 C ATOM 711 CG2 VAL A 45 -4.564 0.689 1.727 1.00 0.00 C ATOM 0 H VAL A 45 -6.760 -0.384 -1.108 1.00 0.00 H new ATOM 0 HA VAL A 45 -6.330 -1.326 1.608 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.262 1.615 0.830 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -6.317 2.110 3.239 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -7.813 1.315 2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.586 0.384 3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.166 1.623 2.124 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.348 -0.122 2.422 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.098 0.476 0.765 1.00 0.00 H new ATOM 721 N ASP A 46 -8.789 -1.163 1.919 1.00 0.00 N ATOM 722 CA ASP A 46 -10.242 -1.173 2.051 1.00 0.00 C ATOM 723 C ASP A 46 -10.679 -0.419 3.303 1.00 0.00 C ATOM 724 O ASP A 46 -10.240 -0.727 4.412 1.00 0.00 O ATOM 725 CB ASP A 46 -10.761 -2.611 2.100 1.00 0.00 C ATOM 726 CG ASP A 46 -10.647 -3.313 0.760 1.00 0.00 C ATOM 727 OD1 ASP A 46 -9.649 -3.075 0.048 1.00 0.00 O ATOM 728 OD2 ASP A 46 -11.555 -4.101 0.426 1.00 0.00 O ATOM 0 H ASP A 46 -8.302 -1.775 2.574 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.665 -0.672 1.180 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.201 -3.171 2.849 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.804 -2.607 2.418 1.00 0.00 H new ATOM 733 N THR A 47 -11.546 0.572 3.119 1.00 0.00 N ATOM 734 CA THR A 47 -12.040 1.371 4.233 1.00 0.00 C ATOM 735 C THR A 47 -13.027 0.579 5.083 1.00 0.00 C ATOM 736 O THR A 47 -13.366 0.982 6.196 1.00 0.00 O ATOM 737 CB THR A 47 -12.724 2.660 3.739 1.00 0.00 C ATOM 738 OG1 THR A 47 -13.336 2.432 2.465 1.00 0.00 O ATOM 739 CG2 THR A 47 -11.721 3.798 3.629 1.00 0.00 C ATOM 0 H THR A 47 -11.920 0.840 2.209 1.00 0.00 H new ATOM 0 HA THR A 47 -11.174 1.637 4.840 1.00 0.00 H new ATOM 0 HB THR A 47 -13.488 2.940 4.464 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.300 2.597 2.531 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.228 4.697 3.278 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.279 3.989 4.607 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.937 3.525 2.923 1.00 0.00 H new ATOM 747 N TYR A 48 -13.485 -0.549 4.552 1.00 0.00 N ATOM 748 CA TYR A 48 -14.436 -1.397 5.262 1.00 0.00 C ATOM 749 C TYR A 48 -13.936 -1.716 6.668 1.00 0.00 C ATOM 750 O TYR A 48 -14.687 -1.631 7.639 1.00 0.00 O ATOM 751 CB TYR A 48 -14.671 -2.694 4.486 1.00 0.00 C ATOM 752 CG TYR A 48 -15.713 -3.593 5.113 1.00 0.00 C ATOM 753 CD1 TYR A 48 -17.059 -3.455 4.797 1.00 0.00 C ATOM 754 CD2 TYR A 48 -15.353 -4.579 6.024 1.00 0.00 C ATOM 755 CE1 TYR A 48 -18.016 -4.273 5.367 1.00 0.00 C ATOM 756 CE2 TYR A 48 -16.302 -5.403 6.597 1.00 0.00 C ATOM 757 CZ TYR A 48 -17.631 -5.246 6.266 1.00 0.00 C ATOM 758 OH TYR A 48 -18.579 -6.063 6.837 1.00 0.00 O ATOM 0 H TYR A 48 -13.213 -0.898 3.633 1.00 0.00 H new ATOM 0 HA TYR A 48 -15.378 -0.855 5.345 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -14.979 -2.449 3.469 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -13.730 -3.239 4.412 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -17.363 -2.694 4.093 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -14.313 -4.703 6.288 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -19.058 -4.151 5.110 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -16.004 -6.166 7.301 1.00 0.00 H new ATOM 0 HH TYR A 48 -18.143 -6.695 7.446 1.00 0.00 H new ATOM 768 N ASN A 49 -12.662 -2.082 6.769 1.00 0.00 N ATOM 769 CA ASN A 49 -12.062 -2.413 8.055 1.00 0.00 C ATOM 770 C ASN A 49 -10.593 -2.003 8.091 1.00 0.00 C ATOM 771 O ASN A 49 -9.755 -2.706 8.653 1.00 0.00 O ATOM 772 CB ASN A 49 -12.191 -3.913 8.330 1.00 0.00 C ATOM 773 CG ASN A 49 -13.575 -4.294 8.816 1.00 0.00 C ATOM 774 OD1 ASN A 49 -14.281 -3.482 9.415 1.00 0.00 O ATOM 775 ND2 ASN A 49 -13.972 -5.535 8.559 1.00 0.00 N ATOM 0 H ASN A 49 -12.026 -2.157 5.975 1.00 0.00 H new ATOM 0 HA ASN A 49 -12.594 -1.861 8.830 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -11.963 -4.467 7.420 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -11.453 -4.208 9.076 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -14.895 -5.848 8.861 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -13.354 -6.175 8.060 1.00 0.00 H new ATOM 782 N ASN A 50 -10.289 -0.858 7.487 1.00 0.00 N ATOM 783 CA ASN A 50 -8.921 -0.354 7.449 1.00 0.00 C ATOM 784 C ASN A 50 -7.947 -1.452 7.032 1.00 0.00 C ATOM 785 O ASN A 50 -6.884 -1.612 7.631 1.00 0.00 O ATOM 786 CB ASN A 50 -8.523 0.203 8.818 1.00 0.00 C ATOM 787 CG ASN A 50 -7.679 1.459 8.707 1.00 0.00 C ATOM 788 OD1 ASN A 50 -7.909 2.439 9.416 1.00 0.00 O ATOM 789 ND2 ASN A 50 -6.696 1.434 7.816 1.00 0.00 N ATOM 0 H ASN A 50 -10.971 -0.262 7.018 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.876 0.446 6.710 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -9.422 0.422 9.394 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -7.969 -0.557 9.369 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -6.094 2.249 7.697 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -6.542 0.600 7.250 1.00 0.00 H new ATOM 796 N ALA A 51 -8.318 -2.204 6.002 1.00 0.00 N ATOM 797 CA ALA A 51 -7.477 -3.284 5.503 1.00 0.00 C ATOM 798 C ALA A 51 -6.419 -2.757 4.539 1.00 0.00 C ATOM 799 O ALA A 51 -6.637 -1.764 3.846 1.00 0.00 O ATOM 800 CB ALA A 51 -8.330 -4.347 4.823 1.00 0.00 C ATOM 0 H ALA A 51 -9.196 -2.085 5.497 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.964 -3.733 6.353 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -7.688 -5.148 4.455 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.044 -4.754 5.539 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -8.869 -3.901 3.987 1.00 0.00 H new ATOM 806 N VAL A 52 -5.272 -3.428 4.502 1.00 0.00 N ATOM 807 CA VAL A 52 -4.180 -3.027 3.623 1.00 0.00 C ATOM 808 C VAL A 52 -3.613 -4.224 2.869 1.00 0.00 C ATOM 809 O VAL A 52 -2.929 -5.068 3.448 1.00 0.00 O ATOM 810 CB VAL A 52 -3.046 -2.346 4.413 1.00 0.00 C ATOM 811 CG1 VAL A 52 -2.018 -1.750 3.463 1.00 0.00 C ATOM 812 CG2 VAL A 52 -3.608 -1.281 5.342 1.00 0.00 C ATOM 0 H VAL A 52 -5.075 -4.252 5.071 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.593 -2.315 2.908 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.548 -3.099 5.023 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.224 -1.273 4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.593 -2.540 2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.499 -1.009 2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.793 -0.811 5.892 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.133 -0.527 4.756 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.302 -1.741 6.045 1.00 0.00 H new ATOM 822 N ASP A 53 -3.901 -4.291 1.574 1.00 0.00 N ATOM 823 CA ASP A 53 -3.418 -5.384 0.739 1.00 0.00 C ATOM 824 C ASP A 53 -1.975 -5.143 0.308 1.00 0.00 C ATOM 825 O ASP A 53 -1.523 -4.000 0.232 1.00 0.00 O ATOM 826 CB ASP A 53 -4.311 -5.546 -0.493 1.00 0.00 C ATOM 827 CG ASP A 53 -5.152 -6.806 -0.437 1.00 0.00 C ATOM 828 OD1 ASP A 53 -5.661 -7.133 0.655 1.00 0.00 O ATOM 829 OD2 ASP A 53 -5.301 -7.467 -1.487 1.00 0.00 O ATOM 0 H ASP A 53 -4.467 -3.601 1.080 1.00 0.00 H new ATOM 0 HA ASP A 53 -3.454 -6.301 1.328 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.966 -4.679 -0.580 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.690 -5.567 -1.388 1.00 0.00 H new ATOM 834 N CYS A 54 -1.258 -6.226 0.028 1.00 0.00 N ATOM 835 CA CYS A 54 0.135 -6.132 -0.393 1.00 0.00 C ATOM 836 C CYS A 54 0.414 -7.071 -1.562 1.00 0.00 C ATOM 837 O CYS A 54 -0.043 -8.214 -1.576 1.00 0.00 O ATOM 838 CB CYS A 54 1.066 -6.461 0.775 1.00 0.00 C ATOM 839 SG CYS A 54 0.323 -6.209 2.404 1.00 0.00 S ATOM 0 H CYS A 54 -1.618 -7.179 0.085 1.00 0.00 H new ATOM 0 HA CYS A 54 0.322 -5.109 -0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.385 -7.500 0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.962 -5.845 0.697 1.00 0.00 H new ATOM 0 HG CYS A 54 -0.434 -7.224 2.697 1.00 0.00 H new ATOM 845 N ASP A 55 1.164 -6.581 -2.542 1.00 0.00 N ATOM 846 CA ASP A 55 1.503 -7.376 -3.717 1.00 0.00 C ATOM 847 C ASP A 55 2.094 -8.723 -3.309 1.00 0.00 C ATOM 848 O ASP A 55 1.668 -9.770 -3.797 1.00 0.00 O ATOM 849 CB ASP A 55 2.493 -6.619 -4.604 1.00 0.00 C ATOM 850 CG ASP A 55 2.538 -7.163 -6.018 1.00 0.00 C ATOM 851 OD1 ASP A 55 2.852 -8.359 -6.183 1.00 0.00 O ATOM 852 OD2 ASP A 55 2.259 -6.390 -6.960 1.00 0.00 O ATOM 0 H ASP A 55 1.549 -5.637 -2.547 1.00 0.00 H new ATOM 0 HA ASP A 55 0.587 -7.556 -4.280 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.218 -5.565 -4.632 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.488 -6.677 -4.164 1.00 0.00 H new TER 857 ASP A 55