USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=18 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 30 LYS NZ :NH3+ 169:sc= 0.0308 (180deg=0) USER MOD Set 1.2: A 54 CYS SG : rot 150:sc= 0.0302 USER MOD Set 2.1: A 36 CYS SG : rot -3:sc= -0.649 USER MOD Set 2.2: A 41 ASN : amide:sc= -3.77! C(o=-4.4!,f=-7.4!) USER MOD Set 3.1: A 7 CYS SG : rot -52:sc= 0.139 USER MOD Set 3.2: A 28 CYS SG : rot -170:sc= 0.782 USER MOD Set 3.3: A 43 CYS SG : rot -43:sc= 1.16 USER MOD Set 4.1: A 18 ASN : amide:sc= -1.32 K(o=-1.6,f=0.0029) USER MOD Set 4.2: A 24 THR OG1 : rot -130:sc= -0.272 USER MOD Set 5.1: A 8 THR OG1 : rot -36:sc= -0.466 USER MOD Set 5.2: A 10 SER OG : rot 180:sc= 0 USER MOD Set 6.1: A 1 ALA N :NH3+ -167:sc= 1.2 (180deg=0) USER MOD Set 6.2: A 47 THR OG1 : rot 147:sc= -1.3! USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0144 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 12 ASN : amide:sc= -0.669 K(o=-0.67,f=-1.4) USER MOD Single : A 14 CYS SG : rot 130:sc= -0.705 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.103 K(o=-0.1,f=-1.3) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.965 K(o=-0.97,f=-2.8!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.385 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.54 K(o=-1.5,f=-6.6!) USER MOD Single : A 50 ASN : amide:sc= -0.0789 X(o=-0.079,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.497 0.200 1.033 1.00 0.00 N ATOM 2 CA ALA A 1 -14.966 0.727 -0.218 1.00 0.00 C ATOM 3 C ALA A 1 -13.597 0.131 -0.528 1.00 0.00 C ATOM 4 O ALA A 1 -13.159 -0.816 0.126 1.00 0.00 O ATOM 5 CB ALA A 1 -14.882 2.245 -0.158 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.505 0.443 1.112 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.388 -0.834 1.048 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.977 0.614 1.833 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.647 0.443 -1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -14.484 2.625 -1.099 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.877 2.658 0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.225 2.541 0.660 1.00 0.00 H new ATOM 11 N LYS A 2 -12.927 0.690 -1.530 1.00 0.00 N ATOM 12 CA LYS A 2 -11.606 0.215 -1.927 1.00 0.00 C ATOM 13 C LYS A 2 -10.712 1.377 -2.346 1.00 0.00 C ATOM 14 O LYS A 2 -11.191 2.488 -2.579 1.00 0.00 O ATOM 15 CB LYS A 2 -11.728 -0.789 -3.076 1.00 0.00 C ATOM 16 CG LYS A 2 -12.566 -2.008 -2.732 1.00 0.00 C ATOM 17 CD LYS A 2 -12.406 -3.105 -3.771 1.00 0.00 C ATOM 18 CE LYS A 2 -11.067 -3.813 -3.633 1.00 0.00 C ATOM 19 NZ LYS A 2 -11.188 -5.279 -3.860 1.00 0.00 N ATOM 0 H LYS A 2 -13.277 1.473 -2.082 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.151 -0.278 -1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.167 -0.289 -3.939 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.730 -1.115 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.274 -2.387 -1.753 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.615 -1.722 -2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.214 -3.829 -3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.491 -2.677 -4.770 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.359 -3.392 -4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.662 -3.632 -2.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.254 -5.725 -3.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.844 -5.685 -3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.551 -5.453 -4.819 1.00 0.00 H new ATOM 33 N TYR A 3 -9.414 1.115 -2.441 1.00 0.00 N ATOM 34 CA TYR A 3 -8.453 2.141 -2.831 1.00 0.00 C ATOM 35 C TYR A 3 -7.276 1.526 -3.580 1.00 0.00 C ATOM 36 O TYR A 3 -6.877 0.392 -3.314 1.00 0.00 O ATOM 37 CB TYR A 3 -7.952 2.894 -1.598 1.00 0.00 C ATOM 38 CG TYR A 3 -8.924 3.930 -1.083 1.00 0.00 C ATOM 39 CD1 TYR A 3 -9.923 3.588 -0.180 1.00 0.00 C ATOM 40 CD2 TYR A 3 -8.844 5.254 -1.501 1.00 0.00 C ATOM 41 CE1 TYR A 3 -10.814 4.531 0.291 1.00 0.00 C ATOM 42 CE2 TYR A 3 -9.730 6.205 -1.033 1.00 0.00 C ATOM 43 CZ TYR A 3 -10.714 5.839 -0.138 1.00 0.00 C ATOM 44 OH TYR A 3 -11.599 6.783 0.331 1.00 0.00 O ATOM 0 H TYR A 3 -9.002 0.201 -2.253 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.957 2.843 -3.496 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.745 2.176 -0.804 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.008 3.383 -1.840 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.004 2.566 0.159 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.076 5.544 -2.203 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.585 4.247 0.992 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.653 7.229 -1.366 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.391 7.653 -0.068 1.00 0.00 H new ATOM 54 N THR A 4 -6.721 2.284 -4.521 1.00 0.00 N ATOM 55 CA THR A 4 -5.588 1.816 -5.311 1.00 0.00 C ATOM 56 C THR A 4 -4.284 2.432 -4.819 1.00 0.00 C ATOM 57 O THR A 4 -4.252 3.585 -4.392 1.00 0.00 O ATOM 58 CB THR A 4 -5.769 2.149 -6.804 1.00 0.00 C ATOM 59 OG1 THR A 4 -6.407 3.424 -6.947 1.00 0.00 O ATOM 60 CG2 THR A 4 -6.599 1.082 -7.500 1.00 0.00 C ATOM 0 H THR A 4 -7.038 3.225 -4.755 1.00 0.00 H new ATOM 0 HA THR A 4 -5.544 0.734 -5.191 1.00 0.00 H new ATOM 0 HB THR A 4 -4.783 2.181 -7.268 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.517 3.630 -7.899 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.713 1.339 -8.553 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.098 0.118 -7.414 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.582 1.023 -7.032 1.00 0.00 H new ATOM 68 N GLY A 5 -3.207 1.654 -4.883 1.00 0.00 N ATOM 69 CA GLY A 5 -1.913 2.141 -4.441 1.00 0.00 C ATOM 70 C GLY A 5 -0.800 1.145 -4.701 1.00 0.00 C ATOM 71 O GLY A 5 -0.952 -0.050 -4.448 1.00 0.00 O ATOM 0 H GLY A 5 -3.208 0.696 -5.233 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.686 3.077 -4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.956 2.363 -3.375 1.00 0.00 H new ATOM 75 N LYS A 6 0.324 1.638 -5.210 1.00 0.00 N ATOM 76 CA LYS A 6 1.469 0.784 -5.507 1.00 0.00 C ATOM 77 C LYS A 6 2.546 0.926 -4.435 1.00 0.00 C ATOM 78 O LYS A 6 2.438 1.768 -3.543 1.00 0.00 O ATOM 79 CB LYS A 6 2.050 1.133 -6.879 1.00 0.00 C ATOM 80 CG LYS A 6 1.006 1.585 -7.884 1.00 0.00 C ATOM 81 CD LYS A 6 0.818 3.093 -7.854 1.00 0.00 C ATOM 82 CE LYS A 6 1.403 3.752 -9.094 1.00 0.00 C ATOM 83 NZ LYS A 6 0.572 4.899 -9.555 1.00 0.00 N ATOM 0 H LYS A 6 0.467 2.625 -5.426 1.00 0.00 H new ATOM 0 HA LYS A 6 1.126 -0.251 -5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.793 1.922 -6.760 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.571 0.262 -7.276 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.305 1.275 -8.885 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.057 1.095 -7.669 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.244 3.327 -7.783 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.295 3.503 -6.964 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.414 4.099 -8.879 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.482 3.016 -9.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.003 5.322 -10.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.385 4.564 -9.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.517 5.613 -8.801 1.00 0.00 H new ATOM 97 N CYS A 7 3.581 0.100 -4.530 1.00 0.00 N ATOM 98 CA CYS A 7 4.678 0.134 -3.569 1.00 0.00 C ATOM 99 C CYS A 7 6.020 0.273 -4.280 1.00 0.00 C ATOM 100 O CYS A 7 6.161 -0.108 -5.443 1.00 0.00 O ATOM 101 CB CYS A 7 4.669 -1.131 -2.709 1.00 0.00 C ATOM 102 SG CYS A 7 3.104 -1.434 -1.857 1.00 0.00 S ATOM 0 H CYS A 7 3.684 -0.602 -5.263 1.00 0.00 H new ATOM 0 HA CYS A 7 4.538 1.002 -2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.898 -1.989 -3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.465 -1.059 -1.968 1.00 0.00 H new ATOM 0 HG CYS A 7 2.754 -0.368 -1.200 1.00 0.00 H new ATOM 108 N THR A 8 7.004 0.820 -3.575 1.00 0.00 N ATOM 109 CA THR A 8 8.334 1.011 -4.138 1.00 0.00 C ATOM 110 C THR A 8 9.337 0.042 -3.523 1.00 0.00 C ATOM 111 O THR A 8 9.249 -0.292 -2.341 1.00 0.00 O ATOM 112 CB THR A 8 8.833 2.453 -3.923 1.00 0.00 C ATOM 113 OG1 THR A 8 9.325 2.608 -2.588 1.00 0.00 O ATOM 114 CG2 THR A 8 7.718 3.455 -4.179 1.00 0.00 C ATOM 0 H THR A 8 6.905 1.139 -2.611 1.00 0.00 H new ATOM 0 HA THR A 8 8.255 0.817 -5.208 1.00 0.00 H new ATOM 0 HB THR A 8 9.640 2.644 -4.630 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.777 2.076 -1.974 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.094 4.466 -4.021 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.367 3.355 -5.206 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.892 3.264 -3.494 1.00 0.00 H new ATOM 122 N LYS A 9 10.290 -0.408 -4.332 1.00 0.00 N ATOM 123 CA LYS A 9 11.312 -1.338 -3.867 1.00 0.00 C ATOM 124 C LYS A 9 12.076 -0.760 -2.680 1.00 0.00 C ATOM 125 O LYS A 9 12.614 -1.500 -1.856 1.00 0.00 O ATOM 126 CB LYS A 9 12.285 -1.668 -5.001 1.00 0.00 C ATOM 127 CG LYS A 9 11.620 -2.309 -6.206 1.00 0.00 C ATOM 128 CD LYS A 9 12.515 -3.358 -6.845 1.00 0.00 C ATOM 129 CE LYS A 9 12.835 -3.010 -8.291 1.00 0.00 C ATOM 130 NZ LYS A 9 14.246 -3.332 -8.640 1.00 0.00 N ATOM 0 H LYS A 9 10.376 -0.144 -5.313 1.00 0.00 H new ATOM 0 HA LYS A 9 10.814 -2.253 -3.545 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.785 -0.753 -5.317 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.056 -2.339 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.679 -2.768 -5.902 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.377 -1.541 -6.940 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.441 -3.443 -6.276 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.025 -4.331 -6.803 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.163 -3.557 -8.953 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.653 -1.948 -8.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.424 -3.080 -9.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.888 -2.791 -8.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.413 -4.350 -8.505 1.00 0.00 H new ATOM 144 N SER A 10 12.116 0.566 -2.598 1.00 0.00 N ATOM 145 CA SER A 10 12.816 1.244 -1.513 1.00 0.00 C ATOM 146 C SER A 10 11.835 1.708 -0.440 1.00 0.00 C ATOM 147 O SER A 10 12.155 2.568 0.381 1.00 0.00 O ATOM 148 CB SER A 10 13.603 2.439 -2.052 1.00 0.00 C ATOM 149 OG SER A 10 12.739 3.514 -2.378 1.00 0.00 O ATOM 0 H SER A 10 11.672 1.192 -3.270 1.00 0.00 H new ATOM 0 HA SER A 10 13.511 0.535 -1.063 1.00 0.00 H new ATOM 0 HB2 SER A 10 14.330 2.765 -1.308 1.00 0.00 H new ATOM 0 HB3 SER A 10 14.165 2.139 -2.936 1.00 0.00 H new ATOM 0 HG SER A 10 13.267 4.266 -2.719 1.00 0.00 H new ATOM 155 N LYS A 11 10.637 1.133 -0.455 1.00 0.00 N ATOM 156 CA LYS A 11 9.607 1.486 0.517 1.00 0.00 C ATOM 157 C LYS A 11 8.340 0.670 0.285 1.00 0.00 C ATOM 158 O LYS A 11 7.621 0.884 -0.690 1.00 0.00 O ATOM 159 CB LYS A 11 9.287 2.980 0.431 1.00 0.00 C ATOM 160 CG LYS A 11 9.769 3.775 1.633 1.00 0.00 C ATOM 161 CD LYS A 11 8.800 4.889 1.989 1.00 0.00 C ATOM 162 CE LYS A 11 8.905 5.271 3.457 1.00 0.00 C ATOM 163 NZ LYS A 11 10.190 5.962 3.759 1.00 0.00 N ATOM 0 H LYS A 11 10.355 0.421 -1.129 1.00 0.00 H new ATOM 0 HA LYS A 11 9.988 1.259 1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.742 3.389 -0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.209 3.107 0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.888 3.108 2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.750 4.199 1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.004 5.762 1.369 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.781 4.571 1.767 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.072 5.921 3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.821 4.375 4.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.224 6.206 4.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.985 5.333 3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.259 6.830 3.191 1.00 0.00 H new ATOM 177 N ASN A 12 8.071 -0.267 1.190 1.00 0.00 N ATOM 178 CA ASN A 12 6.889 -1.114 1.084 1.00 0.00 C ATOM 179 C ASN A 12 5.697 -0.475 1.789 1.00 0.00 C ATOM 180 O ASN A 12 5.320 -0.884 2.887 1.00 0.00 O ATOM 181 CB ASN A 12 7.170 -2.493 1.683 1.00 0.00 C ATOM 182 CG ASN A 12 5.928 -3.363 1.741 1.00 0.00 C ATOM 183 OD1 ASN A 12 5.383 -3.754 0.710 1.00 0.00 O ATOM 184 ND2 ASN A 12 5.476 -3.669 2.951 1.00 0.00 N ATOM 0 H ASN A 12 8.655 -0.458 2.004 1.00 0.00 H new ATOM 0 HA ASN A 12 6.646 -1.226 0.027 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.934 -2.995 1.090 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.574 -2.374 2.688 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.644 -4.251 3.053 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.960 -3.322 3.779 1.00 0.00 H new ATOM 191 N GLU A 13 5.107 0.530 1.149 1.00 0.00 N ATOM 192 CA GLU A 13 3.957 1.226 1.716 1.00 0.00 C ATOM 193 C GLU A 13 2.921 1.531 0.637 1.00 0.00 C ATOM 194 O GLU A 13 3.254 1.651 -0.542 1.00 0.00 O ATOM 195 CB GLU A 13 4.401 2.524 2.393 1.00 0.00 C ATOM 196 CG GLU A 13 4.867 3.592 1.417 1.00 0.00 C ATOM 197 CD GLU A 13 5.287 4.872 2.111 1.00 0.00 C ATOM 198 OE1 GLU A 13 5.123 4.959 3.346 1.00 0.00 O ATOM 199 OE2 GLU A 13 5.780 5.788 1.420 1.00 0.00 O ATOM 0 H GLU A 13 5.406 0.880 0.239 1.00 0.00 H new ATOM 0 HA GLU A 13 3.501 0.574 2.461 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.573 2.918 2.982 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.210 2.302 3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.704 3.207 0.835 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.064 3.811 0.713 1.00 0.00 H new ATOM 206 N CYS A 14 1.665 1.653 1.051 1.00 0.00 N ATOM 207 CA CYS A 14 0.578 1.943 0.122 1.00 0.00 C ATOM 208 C CYS A 14 0.410 3.447 -0.066 1.00 0.00 C ATOM 209 O CYS A 14 -0.153 4.132 0.788 1.00 0.00 O ATOM 210 CB CYS A 14 -0.729 1.330 0.627 1.00 0.00 C ATOM 211 SG CYS A 14 -1.923 0.960 -0.679 1.00 0.00 S ATOM 0 H CYS A 14 1.374 1.556 2.024 1.00 0.00 H new ATOM 0 HA CYS A 14 0.829 1.501 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.502 0.411 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.187 2.015 1.340 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.346 -0.262 -0.547 1.00 0.00 H new ATOM 217 N LYS A 15 0.904 3.956 -1.190 1.00 0.00 N ATOM 218 CA LYS A 15 0.810 5.380 -1.492 1.00 0.00 C ATOM 219 C LYS A 15 -0.490 5.696 -2.225 1.00 0.00 C ATOM 220 O LYS A 15 -0.476 6.116 -3.381 1.00 0.00 O ATOM 221 CB LYS A 15 2.005 5.822 -2.339 1.00 0.00 C ATOM 222 CG LYS A 15 2.206 4.987 -3.592 1.00 0.00 C ATOM 223 CD LYS A 15 2.968 5.756 -4.659 1.00 0.00 C ATOM 224 CE LYS A 15 2.132 6.889 -5.232 1.00 0.00 C ATOM 225 NZ LYS A 15 2.203 6.933 -6.719 1.00 0.00 N ATOM 0 H LYS A 15 1.374 3.403 -1.907 1.00 0.00 H new ATOM 0 HA LYS A 15 0.818 5.927 -0.549 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.870 6.865 -2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.908 5.773 -1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.750 4.077 -3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.237 4.681 -3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.886 6.160 -4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.260 5.077 -5.460 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.094 6.768 -4.921 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.478 7.838 -4.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.620 7.719 -7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.190 7.074 -7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.849 6.037 -7.110 1.00 0.00 H new ATOM 239 N TYR A 16 -1.612 5.491 -1.543 1.00 0.00 N ATOM 240 CA TYR A 16 -2.921 5.753 -2.129 1.00 0.00 C ATOM 241 C TYR A 16 -3.432 7.133 -1.726 1.00 0.00 C ATOM 242 O TYR A 16 -2.782 7.852 -0.966 1.00 0.00 O ATOM 243 CB TYR A 16 -3.922 4.681 -1.696 1.00 0.00 C ATOM 244 CG TYR A 16 -4.370 4.817 -0.259 1.00 0.00 C ATOM 245 CD1 TYR A 16 -3.649 4.232 0.774 1.00 0.00 C ATOM 246 CD2 TYR A 16 -5.517 5.532 0.067 1.00 0.00 C ATOM 247 CE1 TYR A 16 -4.056 4.353 2.088 1.00 0.00 C ATOM 248 CE2 TYR A 16 -5.932 5.660 1.378 1.00 0.00 C ATOM 249 CZ TYR A 16 -5.198 5.068 2.385 1.00 0.00 C ATOM 250 OH TYR A 16 -5.606 5.192 3.694 1.00 0.00 O ATOM 0 H TYR A 16 -1.641 5.144 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.816 5.726 -3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.796 4.728 -2.346 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.472 3.698 -1.836 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.754 3.672 0.545 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.094 5.996 -0.719 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.484 3.891 2.879 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.825 6.220 1.613 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.427 5.726 3.732 1.00 0.00 H new ATOM 260 N LYS A 17 -4.601 7.498 -2.241 1.00 0.00 N ATOM 261 CA LYS A 17 -5.203 8.790 -1.935 1.00 0.00 C ATOM 262 C LYS A 17 -6.556 8.613 -1.255 1.00 0.00 C ATOM 263 O LYS A 17 -7.329 7.724 -1.610 1.00 0.00 O ATOM 264 CB LYS A 17 -5.367 9.615 -3.214 1.00 0.00 C ATOM 265 CG LYS A 17 -4.056 10.134 -3.777 1.00 0.00 C ATOM 266 CD LYS A 17 -4.191 10.524 -5.239 1.00 0.00 C ATOM 267 CE LYS A 17 -3.553 9.489 -6.153 1.00 0.00 C ATOM 268 NZ LYS A 17 -3.693 9.857 -7.590 1.00 0.00 N ATOM 0 H LYS A 17 -5.151 6.916 -2.873 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.539 9.319 -1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.860 9.004 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.024 10.460 -3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.727 10.997 -3.198 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.287 9.369 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.246 10.633 -5.492 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.722 11.494 -5.403 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.496 9.388 -5.905 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.016 8.517 -5.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.246 9.127 -8.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.702 9.929 -7.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.230 10.772 -7.761 1.00 0.00 H new ATOM 282 N ASN A 18 -6.837 9.467 -0.275 1.00 0.00 N ATOM 283 CA ASN A 18 -8.098 9.404 0.455 1.00 0.00 C ATOM 284 C ASN A 18 -8.807 10.755 0.434 1.00 0.00 C ATOM 285 O ASN A 18 -8.229 11.764 0.031 1.00 0.00 O ATOM 286 CB ASN A 18 -7.854 8.965 1.900 1.00 0.00 C ATOM 287 CG ASN A 18 -7.501 10.129 2.806 1.00 0.00 C ATOM 288 OD1 ASN A 18 -8.250 10.466 3.722 1.00 0.00 O ATOM 289 ND2 ASN A 18 -6.356 10.752 2.550 1.00 0.00 N ATOM 0 H ASN A 18 -6.209 10.210 0.031 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.737 8.671 -0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.746 8.469 2.282 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.047 8.232 1.923 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.067 11.544 3.124 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.766 10.438 1.780 1.00 0.00 H new ATOM 296 N ASP A 19 -10.061 10.766 0.872 1.00 0.00 N ATOM 297 CA ASP A 19 -10.848 11.993 0.906 1.00 0.00 C ATOM 298 C ASP A 19 -11.245 12.423 -0.503 1.00 0.00 C ATOM 299 O ASP A 19 -12.416 12.362 -0.874 1.00 0.00 O ATOM 300 CB ASP A 19 -10.060 13.110 1.591 1.00 0.00 C ATOM 301 CG ASP A 19 -10.960 14.201 2.139 1.00 0.00 C ATOM 302 OD1 ASP A 19 -11.943 13.866 2.834 1.00 0.00 O ATOM 303 OD2 ASP A 19 -10.681 15.389 1.876 1.00 0.00 O ATOM 0 H ASP A 19 -10.554 9.939 1.208 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.756 11.798 1.476 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.469 12.688 2.404 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.358 13.545 0.879 1.00 0.00 H new ATOM 308 N ALA A 20 -10.260 12.859 -1.282 1.00 0.00 N ATOM 309 CA ALA A 20 -10.506 13.299 -2.650 1.00 0.00 C ATOM 310 C ALA A 20 -9.199 13.605 -3.373 1.00 0.00 C ATOM 311 O ALA A 20 -9.100 14.584 -4.110 1.00 0.00 O ATOM 312 CB ALA A 20 -11.414 14.520 -2.656 1.00 0.00 C ATOM 0 H ALA A 20 -9.285 12.917 -0.989 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.003 12.488 -3.182 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.589 14.838 -3.684 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.365 14.268 -2.187 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.939 15.329 -2.102 1.00 0.00 H new ATOM 318 N GLY A 21 -8.195 12.760 -3.154 1.00 0.00 N ATOM 319 CA GLY A 21 -6.907 12.958 -3.790 1.00 0.00 C ATOM 320 C GLY A 21 -5.821 13.329 -2.799 1.00 0.00 C ATOM 321 O GLY A 21 -4.750 13.799 -3.185 1.00 0.00 O ATOM 0 H GLY A 21 -8.252 11.942 -2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.620 12.046 -4.314 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.993 13.743 -4.541 1.00 0.00 H new ATOM 325 N LYS A 22 -6.096 13.117 -1.516 1.00 0.00 N ATOM 326 CA LYS A 22 -5.136 13.432 -0.465 1.00 0.00 C ATOM 327 C LYS A 22 -4.084 12.333 -0.343 1.00 0.00 C ATOM 328 O LYS A 22 -4.393 11.204 0.037 1.00 0.00 O ATOM 329 CB LYS A 22 -5.856 13.614 0.874 1.00 0.00 C ATOM 330 CG LYS A 22 -5.580 14.953 1.534 1.00 0.00 C ATOM 331 CD LYS A 22 -4.143 15.050 2.022 1.00 0.00 C ATOM 332 CE LYS A 22 -3.790 16.469 2.436 1.00 0.00 C ATOM 333 NZ LYS A 22 -4.143 16.737 3.858 1.00 0.00 N ATOM 0 H LYS A 22 -6.977 12.728 -1.179 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.635 14.363 -0.731 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.930 13.510 0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.554 12.815 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.779 15.757 0.825 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.260 15.093 2.374 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.998 14.377 2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.467 14.721 1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.723 16.635 2.289 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.314 17.176 1.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.886 17.715 4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.166 16.604 3.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.624 16.080 4.474 1.00 0.00 H new ATOM 347 N ASP A 23 -2.841 12.674 -0.667 1.00 0.00 N ATOM 348 CA ASP A 23 -1.743 11.717 -0.590 1.00 0.00 C ATOM 349 C ASP A 23 -1.699 11.047 0.779 1.00 0.00 C ATOM 350 O ASP A 23 -1.711 11.719 1.812 1.00 0.00 O ATOM 351 CB ASP A 23 -0.411 12.413 -0.875 1.00 0.00 C ATOM 352 CG ASP A 23 0.072 12.183 -2.293 1.00 0.00 C ATOM 353 OD1 ASP A 23 0.691 11.128 -2.546 1.00 0.00 O ATOM 354 OD2 ASP A 23 -0.170 13.058 -3.151 1.00 0.00 O ATOM 0 H ASP A 23 -2.569 13.604 -0.985 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.911 10.948 -1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.519 13.483 -0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.342 12.051 -0.175 1.00 0.00 H new ATOM 359 N THR A 24 -1.649 9.719 0.783 1.00 0.00 N ATOM 360 CA THR A 24 -1.606 8.958 2.025 1.00 0.00 C ATOM 361 C THR A 24 -0.617 7.803 1.927 1.00 0.00 C ATOM 362 O THR A 24 -0.624 7.046 0.956 1.00 0.00 O ATOM 363 CB THR A 24 -2.994 8.401 2.391 1.00 0.00 C ATOM 364 OG1 THR A 24 -3.922 9.477 2.571 1.00 0.00 O ATOM 365 CG2 THR A 24 -2.925 7.568 3.662 1.00 0.00 C ATOM 0 H THR A 24 -1.637 9.147 -0.062 1.00 0.00 H new ATOM 0 HA THR A 24 -1.282 9.646 2.806 1.00 0.00 H new ATOM 0 HB THR A 24 -3.331 7.763 1.574 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.396 9.361 3.421 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.917 7.185 3.901 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.240 6.733 3.513 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.568 8.188 4.484 1.00 0.00 H new ATOM 373 N PHE A 25 0.234 7.671 2.940 1.00 0.00 N ATOM 374 CA PHE A 25 1.230 6.606 2.969 1.00 0.00 C ATOM 375 C PHE A 25 1.156 5.826 4.278 1.00 0.00 C ATOM 376 O PHE A 25 1.033 6.412 5.354 1.00 0.00 O ATOM 377 CB PHE A 25 2.633 7.187 2.786 1.00 0.00 C ATOM 378 CG PHE A 25 2.795 7.977 1.519 1.00 0.00 C ATOM 379 CD1 PHE A 25 2.337 9.282 1.437 1.00 0.00 C ATOM 380 CD2 PHE A 25 3.405 7.414 0.409 1.00 0.00 C ATOM 381 CE1 PHE A 25 2.485 10.011 0.272 1.00 0.00 C ATOM 382 CE2 PHE A 25 3.556 8.138 -0.758 1.00 0.00 C ATOM 383 CZ PHE A 25 3.094 9.438 -0.827 1.00 0.00 C ATOM 0 H PHE A 25 0.254 8.289 3.752 1.00 0.00 H new ATOM 0 HA PHE A 25 1.018 5.922 2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.866 7.828 3.636 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.358 6.373 2.792 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.859 9.735 2.293 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.767 6.397 0.457 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.125 11.028 0.221 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.035 7.688 -1.615 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.209 10.005 -1.739 1.00 0.00 H new ATOM 393 N ILE A 26 1.231 4.504 4.178 1.00 0.00 N ATOM 394 CA ILE A 26 1.173 3.644 5.354 1.00 0.00 C ATOM 395 C ILE A 26 1.816 2.289 5.076 1.00 0.00 C ATOM 396 O ILE A 26 1.418 1.578 4.153 1.00 0.00 O ATOM 397 CB ILE A 26 -0.278 3.425 5.821 1.00 0.00 C ATOM 398 CG1 ILE A 26 -0.313 2.486 7.027 1.00 0.00 C ATOM 399 CG2 ILE A 26 -1.121 2.868 4.684 1.00 0.00 C ATOM 400 CD1 ILE A 26 0.479 2.994 8.211 1.00 0.00 C ATOM 0 H ILE A 26 1.332 4.004 3.295 1.00 0.00 H new ATOM 0 HA ILE A 26 1.727 4.152 6.144 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.696 4.386 6.121 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.349 2.336 7.331 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.076 1.512 6.730 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.144 2.718 5.029 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.118 3.571 3.851 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.706 1.915 4.356 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.410 2.278 9.030 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.523 3.117 7.924 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.076 3.954 8.534 1.00 0.00 H new ATOM 412 N LYS A 27 2.812 1.936 5.881 1.00 0.00 N ATOM 413 CA LYS A 27 3.509 0.666 5.726 1.00 0.00 C ATOM 414 C LYS A 27 2.537 -0.504 5.840 1.00 0.00 C ATOM 415 O LYS A 27 1.719 -0.558 6.759 1.00 0.00 O ATOM 416 CB LYS A 27 4.610 0.533 6.780 1.00 0.00 C ATOM 417 CG LYS A 27 4.106 0.662 8.207 1.00 0.00 C ATOM 418 CD LYS A 27 5.253 0.788 9.195 1.00 0.00 C ATOM 419 CE LYS A 27 4.799 0.501 10.618 1.00 0.00 C ATOM 420 NZ LYS A 27 5.422 1.432 11.598 1.00 0.00 N ATOM 0 H LYS A 27 3.155 2.513 6.649 1.00 0.00 H new ATOM 0 HA LYS A 27 3.960 0.646 4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.099 -0.434 6.662 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.367 1.297 6.601 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.458 1.535 8.287 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.501 -0.209 8.460 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.049 0.096 8.920 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.672 1.793 9.142 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.714 0.585 10.677 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.054 -0.526 10.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.087 1.203 12.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.457 1.334 11.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.158 2.410 11.364 1.00 0.00 H new ATOM 434 N CYS A 28 2.635 -1.442 4.903 1.00 0.00 N ATOM 435 CA CYS A 28 1.765 -2.612 4.899 1.00 0.00 C ATOM 436 C CYS A 28 2.354 -3.730 5.753 1.00 0.00 C ATOM 437 O CYS A 28 3.566 -3.828 5.941 1.00 0.00 O ATOM 438 CB CYS A 28 1.548 -3.108 3.468 1.00 0.00 C ATOM 439 SG CYS A 28 1.111 -1.804 2.294 1.00 0.00 S ATOM 0 H CYS A 28 3.308 -1.414 4.137 1.00 0.00 H new ATOM 0 HA CYS A 28 0.805 -2.321 5.325 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.457 -3.602 3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.758 -3.859 3.471 1.00 0.00 H new ATOM 0 HG CYS A 28 0.751 -2.339 1.165 1.00 0.00 H new ATOM 445 N PRO A 29 1.476 -4.593 6.285 1.00 0.00 N ATOM 446 CA PRO A 29 1.885 -5.719 7.130 1.00 0.00 C ATOM 447 C PRO A 29 2.617 -6.799 6.342 1.00 0.00 C ATOM 448 O PRO A 29 2.051 -7.845 6.027 1.00 0.00 O ATOM 449 CB PRO A 29 0.558 -6.259 7.670 1.00 0.00 C ATOM 450 CG PRO A 29 -0.457 -5.853 6.657 1.00 0.00 C ATOM 451 CD PRO A 29 0.015 -4.536 6.103 1.00 0.00 C ATOM 0 HA PRO A 29 2.584 -5.411 7.908 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.590 -7.342 7.787 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.329 -5.840 8.650 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.542 -6.600 5.868 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.443 -5.755 7.110 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.255 -4.422 5.053 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.424 -3.694 6.638 1.00 0.00 H new ATOM 459 N LYS A 30 3.881 -6.538 6.024 1.00 0.00 N ATOM 460 CA LYS A 30 4.693 -7.489 5.273 1.00 0.00 C ATOM 461 C LYS A 30 6.170 -7.343 5.628 1.00 0.00 C ATOM 462 O LYS A 30 7.029 -7.300 4.747 1.00 0.00 O ATOM 463 CB LYS A 30 4.496 -7.283 3.769 1.00 0.00 C ATOM 464 CG LYS A 30 3.224 -7.914 3.231 1.00 0.00 C ATOM 465 CD LYS A 30 3.248 -9.427 3.375 1.00 0.00 C ATOM 466 CE LYS A 30 1.975 -9.944 4.028 1.00 0.00 C ATOM 467 NZ LYS A 30 1.481 -11.187 3.372 1.00 0.00 N ATOM 0 H LYS A 30 4.365 -5.676 6.275 1.00 0.00 H new ATOM 0 HA LYS A 30 4.371 -8.495 5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.480 -6.214 3.556 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.352 -7.701 3.238 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.363 -7.510 3.764 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.102 -7.649 2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.367 -9.885 2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.111 -9.723 3.972 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.162 -10.140 5.084 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.203 -9.176 3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.729 -11.610 3.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.104 -10.956 2.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.265 -11.863 3.275 1.00 0.00 H new ATOM 481 N PHE A 31 6.457 -7.266 6.923 1.00 0.00 N ATOM 482 CA PHE A 31 7.830 -7.125 7.395 1.00 0.00 C ATOM 483 C PHE A 31 8.544 -8.474 7.402 1.00 0.00 C ATOM 484 O PHE A 31 8.030 -9.457 7.938 1.00 0.00 O ATOM 485 CB PHE A 31 7.850 -6.515 8.798 1.00 0.00 C ATOM 486 CG PHE A 31 7.278 -7.420 9.852 1.00 0.00 C ATOM 487 CD1 PHE A 31 5.918 -7.424 10.115 1.00 0.00 C ATOM 488 CD2 PHE A 31 8.100 -8.265 10.579 1.00 0.00 C ATOM 489 CE1 PHE A 31 5.389 -8.254 11.085 1.00 0.00 C ATOM 490 CE2 PHE A 31 7.577 -9.097 11.550 1.00 0.00 C ATOM 491 CZ PHE A 31 6.219 -9.093 11.802 1.00 0.00 C ATOM 0 H PHE A 31 5.757 -7.299 7.665 1.00 0.00 H new ATOM 0 HA PHE A 31 8.357 -6.460 6.711 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.878 -6.266 9.063 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.288 -5.581 8.788 1.00 0.00 H new ATOM 0 HD1 PHE A 31 5.264 -6.771 9.556 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.162 -8.274 10.385 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.327 -8.247 11.282 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.229 -9.750 12.111 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.807 -9.745 12.558 1.00 0.00 H new ATOM 501 N ASP A 32 9.729 -8.513 6.806 1.00 0.00 N ATOM 502 CA ASP A 32 10.515 -9.741 6.745 1.00 0.00 C ATOM 503 C ASP A 32 9.677 -10.895 6.204 1.00 0.00 C ATOM 504 O ASP A 32 9.454 -11.889 6.894 1.00 0.00 O ATOM 505 CB ASP A 32 11.059 -10.093 8.130 1.00 0.00 C ATOM 506 CG ASP A 32 11.882 -8.971 8.731 1.00 0.00 C ATOM 507 OD1 ASP A 32 12.154 -7.986 8.015 1.00 0.00 O ATOM 508 OD2 ASP A 32 12.255 -9.080 9.919 1.00 0.00 O ATOM 0 H ASP A 32 10.168 -7.709 6.358 1.00 0.00 H new ATOM 0 HA ASP A 32 11.352 -9.575 6.067 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.228 -10.326 8.795 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.672 -10.991 8.059 1.00 0.00 H new ATOM 513 N ASN A 33 9.215 -10.756 4.966 1.00 0.00 N ATOM 514 CA ASN A 33 8.401 -11.786 4.333 1.00 0.00 C ATOM 515 C ASN A 33 8.018 -11.382 2.913 1.00 0.00 C ATOM 516 O ASN A 33 7.921 -12.224 2.020 1.00 0.00 O ATOM 517 CB ASN A 33 7.139 -12.047 5.160 1.00 0.00 C ATOM 518 CG ASN A 33 6.816 -13.525 5.271 1.00 0.00 C ATOM 519 OD1 ASN A 33 7.317 -14.341 4.498 1.00 0.00 O ATOM 520 ND2 ASN A 33 5.974 -13.874 6.237 1.00 0.00 N ATOM 0 H ASN A 33 9.391 -9.939 4.381 1.00 0.00 H new ATOM 0 HA ASN A 33 8.991 -12.701 4.283 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.270 -11.630 6.159 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.296 -11.527 4.705 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.718 -14.854 6.361 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.583 -13.162 6.855 1.00 0.00 H new ATOM 527 N LYS A 34 7.800 -10.087 2.711 1.00 0.00 N ATOM 528 CA LYS A 34 7.430 -9.569 1.399 1.00 0.00 C ATOM 529 C LYS A 34 7.365 -8.045 1.415 1.00 0.00 C ATOM 530 O LYS A 34 6.338 -7.453 1.077 1.00 0.00 O ATOM 531 CB LYS A 34 6.080 -10.143 0.964 1.00 0.00 C ATOM 532 CG LYS A 34 5.903 -10.206 -0.543 1.00 0.00 C ATOM 533 CD LYS A 34 6.278 -11.573 -1.091 1.00 0.00 C ATOM 534 CE LYS A 34 7.092 -11.456 -2.371 1.00 0.00 C ATOM 535 NZ LYS A 34 7.529 -12.787 -2.874 1.00 0.00 N ATOM 0 H LYS A 34 7.873 -9.377 3.439 1.00 0.00 H new ATOM 0 HA LYS A 34 8.195 -9.875 0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.971 -11.146 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.282 -9.535 1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.867 -9.982 -0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.520 -9.442 -1.015 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.851 -12.121 -0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.373 -12.149 -1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.497 -10.956 -3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.967 -10.831 -2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.081 -12.664 -3.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.118 -13.254 -2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.694 -13.375 -3.072 1.00 0.00 H new ATOM 549 N LYS A 35 8.466 -7.414 1.809 1.00 0.00 N ATOM 550 CA LYS A 35 8.535 -5.958 1.867 1.00 0.00 C ATOM 551 C LYS A 35 8.781 -5.370 0.481 1.00 0.00 C ATOM 552 O LYS A 35 9.751 -4.642 0.270 1.00 0.00 O ATOM 553 CB LYS A 35 9.645 -5.518 2.824 1.00 0.00 C ATOM 554 CG LYS A 35 9.211 -5.473 4.280 1.00 0.00 C ATOM 555 CD LYS A 35 10.146 -4.613 5.114 1.00 0.00 C ATOM 556 CE LYS A 35 9.977 -3.135 4.795 1.00 0.00 C ATOM 557 NZ LYS A 35 10.078 -2.290 6.016 1.00 0.00 N ATOM 0 H LYS A 35 9.323 -7.888 2.093 1.00 0.00 H new ATOM 0 HA LYS A 35 7.578 -5.587 2.235 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.489 -6.201 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.998 -4.530 2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.197 -5.079 4.346 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.187 -6.485 4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.950 -4.782 6.173 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.178 -4.911 4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.738 -2.829 4.077 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.009 -2.974 4.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.958 -1.290 5.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.336 -2.565 6.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.011 -2.424 6.455 1.00 0.00 H new ATOM 571 N CYS A 36 7.897 -5.689 -0.457 1.00 0.00 N ATOM 572 CA CYS A 36 8.018 -5.191 -1.823 1.00 0.00 C ATOM 573 C CYS A 36 9.277 -5.734 -2.490 1.00 0.00 C ATOM 574 O CYS A 36 10.307 -5.918 -1.841 1.00 0.00 O ATOM 575 CB CYS A 36 8.042 -3.661 -1.829 1.00 0.00 C ATOM 576 SG CYS A 36 7.950 -2.929 -3.480 1.00 0.00 S ATOM 0 H CYS A 36 7.089 -6.290 -0.297 1.00 0.00 H new ATOM 0 HA CYS A 36 7.152 -5.536 -2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.207 -3.293 -1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.956 -3.321 -1.342 1.00 0.00 H new ATOM 0 HG CYS A 36 7.945 -3.873 -4.374 1.00 0.00 H new ATOM 582 N THR A 37 9.186 -5.992 -3.791 1.00 0.00 N ATOM 583 CA THR A 37 10.317 -6.517 -4.546 1.00 0.00 C ATOM 584 C THR A 37 10.205 -6.159 -6.024 1.00 0.00 C ATOM 585 O THR A 37 10.553 -6.957 -6.894 1.00 0.00 O ATOM 586 CB THR A 37 10.423 -8.048 -4.407 1.00 0.00 C ATOM 587 OG1 THR A 37 9.124 -8.640 -4.511 1.00 0.00 O ATOM 588 CG2 THR A 37 11.054 -8.427 -3.075 1.00 0.00 C ATOM 0 H THR A 37 8.341 -5.846 -4.343 1.00 0.00 H new ATOM 0 HA THR A 37 11.215 -6.059 -4.131 1.00 0.00 H new ATOM 0 HB THR A 37 11.057 -8.422 -5.211 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.200 -9.613 -4.423 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.119 -9.512 -2.999 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.054 -7.998 -3.011 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.442 -8.042 -2.260 1.00 0.00 H new ATOM 596 N LYS A 38 9.717 -4.955 -6.301 1.00 0.00 N ATOM 597 CA LYS A 38 9.561 -4.490 -7.674 1.00 0.00 C ATOM 598 C LYS A 38 9.029 -3.061 -7.707 1.00 0.00 C ATOM 599 O LYS A 38 8.056 -2.734 -7.027 1.00 0.00 O ATOM 600 CB LYS A 38 8.614 -5.415 -8.443 1.00 0.00 C ATOM 601 CG LYS A 38 7.147 -5.182 -8.129 1.00 0.00 C ATOM 602 CD LYS A 38 6.512 -4.216 -9.115 1.00 0.00 C ATOM 603 CE LYS A 38 5.349 -4.858 -9.855 1.00 0.00 C ATOM 604 NZ LYS A 38 5.805 -5.628 -11.045 1.00 0.00 N ATOM 0 H LYS A 38 9.422 -4.283 -5.592 1.00 0.00 H new ATOM 0 HA LYS A 38 10.541 -4.506 -8.150 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.774 -5.277 -9.512 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.866 -6.450 -8.214 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.613 -6.132 -8.154 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.049 -4.788 -7.118 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.162 -3.330 -8.584 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.261 -3.882 -9.833 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.810 -5.521 -9.178 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.648 -4.085 -10.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.982 -6.050 -11.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.297 -4.991 -11.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.454 -6.382 -10.743 1.00 0.00 H new ATOM 618 N ASP A 39 9.673 -2.214 -8.503 1.00 0.00 N ATOM 619 CA ASP A 39 9.262 -0.819 -8.627 1.00 0.00 C ATOM 620 C ASP A 39 7.774 -0.717 -8.944 1.00 0.00 C ATOM 621 O ASP A 39 7.309 -1.235 -9.958 1.00 0.00 O ATOM 622 CB ASP A 39 10.078 -0.120 -9.715 1.00 0.00 C ATOM 623 CG ASP A 39 11.208 0.715 -9.145 1.00 0.00 C ATOM 624 OD1 ASP A 39 11.570 0.499 -7.970 1.00 0.00 O ATOM 625 OD2 ASP A 39 11.729 1.585 -9.874 1.00 0.00 O ATOM 0 H ASP A 39 10.481 -2.468 -9.072 1.00 0.00 H new ATOM 0 HA ASP A 39 9.446 -0.325 -7.673 1.00 0.00 H new ATOM 0 HB2 ASP A 39 10.489 -0.868 -10.393 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.420 0.518 -10.305 1.00 0.00 H new ATOM 630 N ASN A 40 7.032 -0.046 -8.069 1.00 0.00 N ATOM 631 CA ASN A 40 5.595 0.123 -8.256 1.00 0.00 C ATOM 632 C ASN A 40 4.884 -1.226 -8.247 1.00 0.00 C ATOM 633 O ASN A 40 4.482 -1.733 -9.294 1.00 0.00 O ATOM 634 CB ASN A 40 5.313 0.854 -9.570 1.00 0.00 C ATOM 635 CG ASN A 40 5.084 2.339 -9.368 1.00 0.00 C ATOM 636 OD1 ASN A 40 4.089 2.894 -9.836 1.00 0.00 O ATOM 637 ND2 ASN A 40 6.006 2.991 -8.670 1.00 0.00 N ATOM 0 H ASN A 40 7.402 0.389 -7.224 1.00 0.00 H new ATOM 0 HA ASN A 40 5.213 0.720 -7.428 1.00 0.00 H new ATOM 0 HB2 ASN A 40 6.151 0.708 -10.251 1.00 0.00 H new ATOM 0 HB3 ASN A 40 4.436 0.415 -10.046 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.906 3.992 -8.503 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.815 2.491 -8.301 1.00 0.00 H new ATOM 644 N ASN A 41 4.730 -1.800 -7.059 1.00 0.00 N ATOM 645 CA ASN A 41 4.067 -3.091 -6.913 1.00 0.00 C ATOM 646 C ASN A 41 2.550 -2.932 -6.972 1.00 0.00 C ATOM 647 O ASN A 41 2.040 -1.886 -7.371 1.00 0.00 O ATOM 648 CB ASN A 41 4.472 -3.751 -5.594 1.00 0.00 C ATOM 649 CG ASN A 41 5.034 -5.144 -5.793 1.00 0.00 C ATOM 650 OD1 ASN A 41 4.633 -5.864 -6.709 1.00 0.00 O ATOM 651 ND2 ASN A 41 5.969 -5.534 -4.933 1.00 0.00 N ATOM 0 H ASN A 41 5.055 -1.392 -6.183 1.00 0.00 H new ATOM 0 HA ASN A 41 4.381 -3.728 -7.740 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.215 -3.130 -5.094 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.605 -3.803 -4.936 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.384 -6.462 -5.017 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.272 -4.905 -4.189 1.00 0.00 H new ATOM 658 N LYS A 42 1.836 -3.978 -6.570 1.00 0.00 N ATOM 659 CA LYS A 42 0.379 -3.956 -6.574 1.00 0.00 C ATOM 660 C LYS A 42 -0.172 -4.122 -5.161 1.00 0.00 C ATOM 661 O LYS A 42 0.000 -5.169 -4.537 1.00 0.00 O ATOM 662 CB LYS A 42 -0.166 -5.064 -7.478 1.00 0.00 C ATOM 663 CG LYS A 42 -1.423 -4.669 -8.235 1.00 0.00 C ATOM 664 CD LYS A 42 -1.687 -5.604 -9.404 1.00 0.00 C ATOM 665 CE LYS A 42 -3.163 -5.955 -9.513 1.00 0.00 C ATOM 666 NZ LYS A 42 -3.956 -4.842 -10.104 1.00 0.00 N ATOM 0 H LYS A 42 2.243 -4.852 -6.237 1.00 0.00 H new ATOM 0 HA LYS A 42 0.057 -2.989 -6.960 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.605 -5.349 -8.194 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.379 -5.944 -6.872 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.276 -4.683 -7.557 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.323 -3.647 -8.601 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.354 -5.134 -10.330 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.103 -6.516 -9.281 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.279 -6.849 -10.126 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.553 -6.194 -8.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.956 -5.121 -10.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.866 -3.996 -9.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.600 -4.631 -11.058 1.00 0.00 H new ATOM 680 N CYS A 43 -0.835 -3.084 -4.664 1.00 0.00 N ATOM 681 CA CYS A 43 -1.411 -3.114 -3.324 1.00 0.00 C ATOM 682 C CYS A 43 -2.881 -2.708 -3.355 1.00 0.00 C ATOM 683 O CYS A 43 -3.472 -2.554 -4.425 1.00 0.00 O ATOM 684 CB CYS A 43 -0.633 -2.187 -2.390 1.00 0.00 C ATOM 685 SG CYS A 43 0.012 -3.001 -0.910 1.00 0.00 S ATOM 0 H CYS A 43 -0.987 -2.211 -5.169 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.342 -4.135 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.198 -1.748 -2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.283 -1.366 -2.086 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.900 -3.782 -0.412 1.00 0.00 H new ATOM 691 N THR A 44 -3.468 -2.539 -2.175 1.00 0.00 N ATOM 692 CA THR A 44 -4.869 -2.154 -2.066 1.00 0.00 C ATOM 693 C THR A 44 -5.257 -1.891 -0.614 1.00 0.00 C ATOM 694 O THR A 44 -4.574 -2.332 0.310 1.00 0.00 O ATOM 695 CB THR A 44 -5.796 -3.240 -2.644 1.00 0.00 C ATOM 696 OG1 THR A 44 -5.072 -4.463 -2.813 1.00 0.00 O ATOM 697 CG2 THR A 44 -6.379 -2.800 -3.978 1.00 0.00 C ATOM 0 H THR A 44 -2.994 -2.663 -1.280 1.00 0.00 H new ATOM 0 HA THR A 44 -4.990 -1.237 -2.643 1.00 0.00 H new ATOM 0 HB THR A 44 -6.615 -3.398 -1.943 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.669 -5.149 -3.179 1.00 0.00 H new ATOM 0 HG21 THR A 44 -7.030 -3.583 -4.367 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.955 -1.885 -3.839 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.570 -2.616 -4.686 1.00 0.00 H new ATOM 705 N VAL A 45 -6.356 -1.169 -0.422 1.00 0.00 N ATOM 706 CA VAL A 45 -6.835 -0.848 0.917 1.00 0.00 C ATOM 707 C VAL A 45 -8.357 -0.771 0.952 1.00 0.00 C ATOM 708 O VAL A 45 -8.987 -0.317 -0.003 1.00 0.00 O ATOM 709 CB VAL A 45 -6.252 0.487 1.418 1.00 0.00 C ATOM 710 CG1 VAL A 45 -6.796 0.823 2.797 1.00 0.00 C ATOM 711 CG2 VAL A 45 -4.732 0.430 1.434 1.00 0.00 C ATOM 0 H VAL A 45 -6.931 -0.795 -1.177 1.00 0.00 H new ATOM 0 HA VAL A 45 -6.499 -1.651 1.574 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.556 1.278 0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -6.373 1.769 3.134 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -7.882 0.907 2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.524 0.034 3.498 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.336 1.381 1.790 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.405 -0.371 2.097 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.364 0.239 0.426 1.00 0.00 H new ATOM 721 N ASP A 46 -8.941 -1.215 2.059 1.00 0.00 N ATOM 722 CA ASP A 46 -10.391 -1.194 2.221 1.00 0.00 C ATOM 723 C ASP A 46 -10.793 -0.316 3.402 1.00 0.00 C ATOM 724 O ASP A 46 -10.106 -0.277 4.423 1.00 0.00 O ATOM 725 CB ASP A 46 -10.923 -2.615 2.420 1.00 0.00 C ATOM 726 CG ASP A 46 -11.928 -3.009 1.355 1.00 0.00 C ATOM 727 OD1 ASP A 46 -11.503 -3.309 0.220 1.00 0.00 O ATOM 728 OD2 ASP A 46 -13.140 -3.019 1.657 1.00 0.00 O ATOM 0 H ASP A 46 -8.433 -1.594 2.858 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.828 -0.774 1.315 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.090 -3.317 2.407 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.389 -2.692 3.402 1.00 0.00 H new ATOM 733 N THR A 47 -11.912 0.386 3.256 1.00 0.00 N ATOM 734 CA THR A 47 -12.405 1.265 4.309 1.00 0.00 C ATOM 735 C THR A 47 -13.204 0.485 5.347 1.00 0.00 C ATOM 736 O THR A 47 -13.442 0.968 6.453 1.00 0.00 O ATOM 737 CB THR A 47 -13.290 2.387 3.735 1.00 0.00 C ATOM 738 OG1 THR A 47 -13.999 1.913 2.584 1.00 0.00 O ATOM 739 CG2 THR A 47 -12.451 3.598 3.356 1.00 0.00 C ATOM 0 H THR A 47 -12.494 0.363 2.419 1.00 0.00 H new ATOM 0 HA THR A 47 -11.531 1.709 4.785 1.00 0.00 H new ATOM 0 HB THR A 47 -14.003 2.685 4.503 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.875 2.349 2.537 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.098 4.377 2.953 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.936 3.975 4.240 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.717 3.311 2.603 1.00 0.00 H new ATOM 747 N TYR A 48 -13.614 -0.726 4.984 1.00 0.00 N ATOM 748 CA TYR A 48 -14.387 -1.572 5.884 1.00 0.00 C ATOM 749 C TYR A 48 -13.698 -1.699 7.239 1.00 0.00 C ATOM 750 O TYR A 48 -14.279 -1.381 8.275 1.00 0.00 O ATOM 751 CB TYR A 48 -14.586 -2.958 5.269 1.00 0.00 C ATOM 752 CG TYR A 48 -15.197 -3.962 6.221 1.00 0.00 C ATOM 753 CD1 TYR A 48 -16.522 -3.851 6.623 1.00 0.00 C ATOM 754 CD2 TYR A 48 -14.448 -5.022 6.718 1.00 0.00 C ATOM 755 CE1 TYR A 48 -17.084 -4.765 7.493 1.00 0.00 C ATOM 756 CE2 TYR A 48 -15.002 -5.942 7.586 1.00 0.00 C ATOM 757 CZ TYR A 48 -16.319 -5.808 7.972 1.00 0.00 C ATOM 758 OH TYR A 48 -16.876 -6.722 8.839 1.00 0.00 O ATOM 0 H TYR A 48 -13.423 -1.143 4.073 1.00 0.00 H new ATOM 0 HA TYR A 48 -15.360 -1.105 6.034 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -15.225 -2.868 4.390 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -13.623 -3.335 4.925 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -17.123 -3.036 6.249 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -13.415 -5.128 6.420 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -18.116 -4.664 7.796 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -14.407 -6.762 7.960 1.00 0.00 H new ATOM 0 HH TYR A 48 -16.205 -7.394 9.081 1.00 0.00 H new ATOM 768 N ASN A 49 -12.454 -2.167 7.221 1.00 0.00 N ATOM 769 CA ASN A 49 -11.683 -2.337 8.448 1.00 0.00 C ATOM 770 C ASN A 49 -10.191 -2.167 8.181 1.00 0.00 C ATOM 771 O ASN A 49 -9.364 -2.886 8.741 1.00 0.00 O ATOM 772 CB ASN A 49 -11.951 -3.715 9.056 1.00 0.00 C ATOM 773 CG ASN A 49 -11.600 -4.844 8.107 1.00 0.00 C ATOM 774 OD1 ASN A 49 -11.214 -4.610 6.961 1.00 0.00 O ATOM 775 ND2 ASN A 49 -11.733 -6.077 8.580 1.00 0.00 N ATOM 0 H ASN A 49 -11.958 -2.435 6.371 1.00 0.00 H new ATOM 0 HA ASN A 49 -11.997 -1.569 9.155 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -11.373 -3.823 9.974 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -13.003 -3.789 9.331 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -11.512 -6.877 7.987 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -12.056 -6.224 9.536 1.00 0.00 H new ATOM 782 N ASN A 50 -9.854 -1.211 7.321 1.00 0.00 N ATOM 783 CA ASN A 50 -8.461 -0.946 6.981 1.00 0.00 C ATOM 784 C ASN A 50 -7.747 -2.232 6.575 1.00 0.00 C ATOM 785 O ASN A 50 -6.724 -2.596 7.156 1.00 0.00 O ATOM 786 CB ASN A 50 -7.738 -0.299 8.163 1.00 0.00 C ATOM 787 CG ASN A 50 -6.597 0.597 7.722 1.00 0.00 C ATOM 788 OD1 ASN A 50 -5.434 0.339 8.037 1.00 0.00 O ATOM 789 ND2 ASN A 50 -6.923 1.656 6.992 1.00 0.00 N ATOM 0 H ASN A 50 -10.526 -0.608 6.847 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.444 -0.259 6.135 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -8.450 0.285 8.746 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -7.352 -1.078 8.820 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -6.197 2.295 6.668 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -7.899 1.831 6.755 1.00 0.00 H new ATOM 796 N ALA A 51 -8.292 -2.916 5.574 1.00 0.00 N ATOM 797 CA ALA A 51 -7.706 -4.158 5.089 1.00 0.00 C ATOM 798 C ALA A 51 -6.564 -3.885 4.118 1.00 0.00 C ATOM 799 O ALA A 51 -6.779 -3.755 2.911 1.00 0.00 O ATOM 800 CB ALA A 51 -8.771 -5.021 4.427 1.00 0.00 C ATOM 0 H ALA A 51 -9.139 -2.630 5.083 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.298 -4.696 5.945 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.319 -5.946 4.069 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.552 -5.255 5.151 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -9.206 -4.481 3.586 1.00 0.00 H new ATOM 806 N VAL A 52 -5.348 -3.798 4.648 1.00 0.00 N ATOM 807 CA VAL A 52 -4.172 -3.540 3.827 1.00 0.00 C ATOM 808 C VAL A 52 -3.694 -4.813 3.138 1.00 0.00 C ATOM 809 O VAL A 52 -3.150 -5.711 3.779 1.00 0.00 O ATOM 810 CB VAL A 52 -3.018 -2.959 4.667 1.00 0.00 C ATOM 811 CG1 VAL A 52 -1.790 -2.727 3.799 1.00 0.00 C ATOM 812 CG2 VAL A 52 -3.452 -1.669 5.346 1.00 0.00 C ATOM 0 H VAL A 52 -5.152 -3.903 5.644 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.466 -2.810 3.073 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.755 -3.680 5.441 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.985 -2.317 4.409 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.469 -3.673 3.363 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.035 -2.025 3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.625 -1.272 5.935 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.742 -0.939 4.590 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.300 -1.870 6.000 1.00 0.00 H new ATOM 822 N ASP A 53 -3.898 -4.881 1.827 1.00 0.00 N ATOM 823 CA ASP A 53 -3.486 -6.043 1.048 1.00 0.00 C ATOM 824 C ASP A 53 -2.030 -5.917 0.613 1.00 0.00 C ATOM 825 O ASP A 53 -1.322 -5.002 1.037 1.00 0.00 O ATOM 826 CB ASP A 53 -4.385 -6.207 -0.179 1.00 0.00 C ATOM 827 CG ASP A 53 -4.646 -7.662 -0.514 1.00 0.00 C ATOM 828 OD1 ASP A 53 -5.206 -8.378 0.343 1.00 0.00 O ATOM 829 OD2 ASP A 53 -4.292 -8.085 -1.635 1.00 0.00 O ATOM 0 H ASP A 53 -4.346 -4.145 1.281 1.00 0.00 H new ATOM 0 HA ASP A 53 -3.583 -6.926 1.680 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.334 -5.702 -0.000 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.920 -5.718 -1.035 1.00 0.00 H new ATOM 834 N CYS A 54 -1.589 -6.841 -0.233 1.00 0.00 N ATOM 835 CA CYS A 54 -0.215 -6.834 -0.724 1.00 0.00 C ATOM 836 C CYS A 54 -0.118 -7.530 -2.078 1.00 0.00 C ATOM 837 O CYS A 54 -0.974 -8.339 -2.434 1.00 0.00 O ATOM 838 CB CYS A 54 0.711 -7.519 0.282 1.00 0.00 C ATOM 839 SG CYS A 54 0.526 -9.316 0.351 1.00 0.00 S ATOM 0 H CYS A 54 -2.162 -7.604 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 54 0.096 -5.796 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.744 -7.280 0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.522 -7.107 1.273 1.00 0.00 H new ATOM 0 HG CYS A 54 1.662 -9.857 0.677 1.00 0.00 H new ATOM 845 N ASP A 55 0.929 -7.206 -2.830 1.00 0.00 N ATOM 846 CA ASP A 55 1.137 -7.799 -4.146 1.00 0.00 C ATOM 847 C ASP A 55 1.365 -9.303 -4.035 1.00 0.00 C ATOM 848 O ASP A 55 0.441 -10.097 -4.219 1.00 0.00 O ATOM 849 CB ASP A 55 2.329 -7.141 -4.842 1.00 0.00 C ATOM 850 CG ASP A 55 2.450 -7.554 -6.296 1.00 0.00 C ATOM 851 OD1 ASP A 55 2.787 -8.727 -6.553 1.00 0.00 O ATOM 852 OD2 ASP A 55 2.208 -6.701 -7.177 1.00 0.00 O ATOM 0 H ASP A 55 1.646 -6.537 -2.551 1.00 0.00 H new ATOM 0 HA ASP A 55 0.239 -7.629 -4.740 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.228 -6.057 -4.782 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.245 -7.405 -4.315 1.00 0.00 H new TER 857 ASP A 55