USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 364 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 17 THR OG1 : rot 180:sc= 0.0264 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.05 K(o=0.35,f=-4.9!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.378 K(o=0.35,f=-0.38) USER MOD Set 2.1: A 26 SER OG : rot 48:sc= -6.01! USER MOD Set 2.2: A 49 THR OG1 : rot 72:sc= 0.213! USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= -0.853 USER MOD Set 3.2: A 34 LYS NZ :NH3+ 146:sc= -0.0269 (180deg=-0.566) USER MOD Single : A 5 SER OG : rot 22:sc= 0.352 USER MOD Single : A 9 SER OG : rot -64:sc= 1.1 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 165:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.59 X(o=-1.6,f=-2!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -13:sc= 0.465 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -7.09! C(o=-7.1!,f=-14!) USER MOD Single : A 44 SER OG : rot -35:sc= 0.00092 USER MOD Single : A 45 ASN : amide:sc= -7.12! C(o=-7.1!,f=-7.5!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -10.9! C(o=-11!,f=-12!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.816 8.285 -0.730 1.00 0.00 N ATOM 59 CA SER A 5 4.407 7.549 -1.959 1.00 0.00 C ATOM 60 C SER A 5 5.054 6.163 -1.959 1.00 0.00 C ATOM 61 O SER A 5 6.259 6.031 -2.030 1.00 0.00 O ATOM 62 CB SER A 5 4.867 8.327 -3.193 1.00 0.00 C ATOM 63 OG SER A 5 4.533 9.699 -3.034 1.00 0.00 O ATOM 0 HA SER A 5 3.322 7.444 -1.979 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.943 8.216 -3.327 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.391 7.926 -4.088 1.00 0.00 H new ATOM 0 HG SER A 5 4.410 9.898 -2.082 1.00 0.00 H new ATOM 69 N VAL A 6 4.263 5.128 -1.881 1.00 0.00 N ATOM 70 CA VAL A 6 4.837 3.753 -1.877 1.00 0.00 C ATOM 71 C VAL A 6 4.923 3.235 -3.314 1.00 0.00 C ATOM 72 O VAL A 6 4.305 3.770 -4.214 1.00 0.00 O ATOM 73 CB VAL A 6 3.940 2.824 -1.057 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.505 1.404 -1.091 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.886 3.313 0.392 1.00 0.00 C ATOM 0 H VAL A 6 3.246 5.175 -1.820 1.00 0.00 H new ATOM 0 HA VAL A 6 5.833 3.778 -1.435 1.00 0.00 H new ATOM 0 HB VAL A 6 2.936 2.826 -1.481 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.865 0.744 -0.506 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.544 1.052 -2.122 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.510 1.402 -0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.247 2.651 0.976 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.891 3.312 0.814 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.482 4.325 0.420 1.00 0.00 H new ATOM 85 N ASP A 7 5.677 2.194 -3.538 1.00 0.00 N ATOM 86 CA ASP A 7 5.793 1.640 -4.916 1.00 0.00 C ATOM 87 C ASP A 7 4.466 0.979 -5.300 1.00 0.00 C ATOM 88 O ASP A 7 3.868 0.272 -4.513 1.00 0.00 O ATOM 89 CB ASP A 7 6.914 0.599 -4.954 1.00 0.00 C ATOM 90 CG ASP A 7 7.317 0.332 -6.406 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.280 1.266 -7.191 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.658 -0.800 -6.707 1.00 0.00 O ATOM 0 H ASP A 7 6.218 1.703 -2.826 1.00 0.00 H new ATOM 0 HA ASP A 7 6.022 2.441 -5.619 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.774 0.955 -4.387 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.582 -0.326 -4.482 1.00 0.00 H new ATOM 97 N CYS A 8 3.992 1.207 -6.495 1.00 0.00 N ATOM 98 CA CYS A 8 2.697 0.591 -6.904 1.00 0.00 C ATOM 99 C CYS A 8 2.663 0.411 -8.427 1.00 0.00 C ATOM 100 O CYS A 8 1.616 0.222 -9.014 1.00 0.00 O ATOM 101 CB CYS A 8 1.554 1.513 -6.457 1.00 0.00 C ATOM 102 SG CYS A 8 -0.032 0.634 -6.403 1.00 0.00 S ATOM 0 H CYS A 8 4.442 1.789 -7.202 1.00 0.00 H new ATOM 0 HA CYS A 8 2.586 -0.388 -6.437 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.779 1.920 -5.471 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.479 2.358 -7.141 1.00 0.00 H new ATOM 107 N SER A 9 3.800 0.467 -9.072 1.00 0.00 N ATOM 108 CA SER A 9 3.829 0.298 -10.554 1.00 0.00 C ATOM 109 C SER A 9 4.023 -1.178 -10.908 1.00 0.00 C ATOM 110 O SER A 9 4.418 -1.513 -12.007 1.00 0.00 O ATOM 111 CB SER A 9 4.983 1.112 -11.137 1.00 0.00 C ATOM 112 OG SER A 9 5.136 0.790 -12.513 1.00 0.00 O ATOM 0 H SER A 9 4.709 0.622 -8.636 1.00 0.00 H new ATOM 0 HA SER A 9 2.884 0.647 -10.971 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.787 2.178 -11.021 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.905 0.897 -10.596 1.00 0.00 H new ATOM 0 HG SER A 9 5.395 -0.151 -12.602 1.00 0.00 H new ATOM 118 N GLU A 10 3.758 -2.067 -9.990 1.00 0.00 N ATOM 119 CA GLU A 10 3.941 -3.516 -10.289 1.00 0.00 C ATOM 120 C GLU A 10 2.786 -4.326 -9.690 1.00 0.00 C ATOM 121 O GLU A 10 2.953 -5.464 -9.299 1.00 0.00 O ATOM 122 CB GLU A 10 5.268 -3.994 -9.694 1.00 0.00 C ATOM 123 CG GLU A 10 6.425 -3.408 -10.503 1.00 0.00 C ATOM 124 CD GLU A 10 6.623 -1.940 -10.120 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.210 -1.571 -9.033 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.182 -1.210 -10.922 1.00 0.00 O ATOM 0 H GLU A 10 3.424 -1.854 -9.050 1.00 0.00 H new ATOM 0 HA GLU A 10 3.951 -3.661 -11.369 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.345 -3.685 -8.652 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.315 -5.083 -9.708 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.338 -3.971 -10.312 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.216 -3.492 -11.570 1.00 0.00 H new ATOM 133 N TYR A 11 1.616 -3.755 -9.624 1.00 0.00 N ATOM 134 CA TYR A 11 0.459 -4.476 -9.071 1.00 0.00 C ATOM 135 C TYR A 11 -0.704 -4.313 -10.066 1.00 0.00 C ATOM 136 O TYR A 11 -0.659 -3.449 -10.920 1.00 0.00 O ATOM 137 CB TYR A 11 0.139 -3.877 -7.702 1.00 0.00 C ATOM 138 CG TYR A 11 1.315 -4.141 -6.775 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.382 -3.233 -6.713 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.346 -5.301 -5.988 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.469 -3.478 -5.867 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.439 -5.547 -5.144 1.00 0.00 C ATOM 143 CZ TYR A 11 3.498 -4.636 -5.084 1.00 0.00 C ATOM 144 OH TYR A 11 4.571 -4.878 -4.251 1.00 0.00 O ATOM 0 H TYR A 11 1.419 -2.804 -9.937 1.00 0.00 H new ATOM 0 HA TYR A 11 0.651 -5.540 -8.935 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.041 -2.806 -7.790 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.770 -4.321 -7.297 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.364 -2.341 -7.321 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.528 -6.005 -6.032 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.286 -2.773 -5.819 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.463 -6.442 -4.539 1.00 0.00 H new ATOM 0 HH TYR A 11 4.433 -5.725 -3.777 1.00 0.00 H new ATOM 154 N PRO A 12 -1.673 -5.183 -9.975 1.00 0.00 N ATOM 155 CA PRO A 12 -1.722 -6.223 -8.939 1.00 0.00 C ATOM 156 C PRO A 12 -0.648 -7.297 -9.149 1.00 0.00 C ATOM 157 O PRO A 12 -0.007 -7.369 -10.178 1.00 0.00 O ATOM 158 CB PRO A 12 -3.123 -6.821 -9.092 1.00 0.00 C ATOM 159 CG PRO A 12 -3.566 -6.503 -10.539 1.00 0.00 C ATOM 160 CD PRO A 12 -2.789 -5.241 -10.942 1.00 0.00 C ATOM 0 HA PRO A 12 -1.531 -5.819 -7.945 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.110 -7.897 -8.915 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.813 -6.388 -8.368 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.340 -7.333 -11.209 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.642 -6.334 -10.591 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.425 -5.307 -11.967 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.415 -4.351 -10.882 1.00 0.00 H new ATOM 168 N LYS A 13 -0.448 -8.119 -8.154 1.00 0.00 N ATOM 169 CA LYS A 13 0.584 -9.188 -8.245 1.00 0.00 C ATOM 170 C LYS A 13 -0.030 -10.522 -7.808 1.00 0.00 C ATOM 171 O LYS A 13 -0.859 -10.554 -6.920 1.00 0.00 O ATOM 172 CB LYS A 13 1.734 -8.830 -7.307 1.00 0.00 C ATOM 173 CG LYS A 13 2.968 -8.443 -8.125 1.00 0.00 C ATOM 174 CD LYS A 13 4.210 -8.507 -7.234 1.00 0.00 C ATOM 175 CE LYS A 13 4.822 -7.110 -7.107 1.00 0.00 C ATOM 176 NZ LYS A 13 6.308 -7.224 -7.042 1.00 0.00 N ATOM 0 H LYS A 13 -0.962 -8.094 -7.273 1.00 0.00 H new ATOM 0 HA LYS A 13 0.947 -9.275 -9.269 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.443 -8.004 -6.658 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.965 -9.677 -6.661 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.081 -9.117 -8.974 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.849 -7.438 -8.530 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.944 -8.890 -6.249 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.939 -9.198 -7.658 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.530 -6.494 -7.958 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.445 -6.616 -6.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.726 -6.275 -6.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.576 -7.797 -6.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.659 -7.679 -7.908 1.00 0.00 H new ATOM 190 N PRO A 14 0.395 -11.588 -8.445 1.00 0.00 N ATOM 191 CA PRO A 14 -0.102 -12.946 -8.139 1.00 0.00 C ATOM 192 C PRO A 14 0.570 -13.504 -6.882 1.00 0.00 C ATOM 193 O PRO A 14 0.493 -14.681 -6.592 1.00 0.00 O ATOM 194 CB PRO A 14 0.285 -13.753 -9.381 1.00 0.00 C ATOM 195 CG PRO A 14 1.450 -12.988 -10.054 1.00 0.00 C ATOM 196 CD PRO A 14 1.388 -11.539 -9.540 1.00 0.00 C ATOM 0 HA PRO A 14 -1.172 -12.974 -7.934 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.590 -14.763 -9.108 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.561 -13.848 -10.061 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.407 -13.446 -9.805 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.355 -13.017 -11.139 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.360 -11.201 -9.182 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.081 -10.850 -10.326 1.00 0.00 H new ATOM 204 N ALA A 15 1.221 -12.663 -6.135 1.00 0.00 N ATOM 205 CA ALA A 15 1.895 -13.125 -4.890 1.00 0.00 C ATOM 206 C ALA A 15 2.366 -11.902 -4.099 1.00 0.00 C ATOM 207 O ALA A 15 3.309 -11.235 -4.475 1.00 0.00 O ATOM 208 CB ALA A 15 3.097 -13.999 -5.254 1.00 0.00 C ATOM 0 H ALA A 15 1.317 -11.667 -6.333 1.00 0.00 H new ATOM 0 HA ALA A 15 1.200 -13.708 -4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.590 -14.337 -4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.759 -14.863 -5.826 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.800 -13.420 -5.853 1.00 0.00 H new ATOM 214 N CYS A 16 1.710 -11.593 -3.011 1.00 0.00 N ATOM 215 CA CYS A 16 2.116 -10.404 -2.209 1.00 0.00 C ATOM 216 C CYS A 16 3.266 -10.771 -1.273 1.00 0.00 C ATOM 217 O CYS A 16 3.297 -11.844 -0.703 1.00 0.00 O ATOM 218 CB CYS A 16 0.926 -9.911 -1.378 1.00 0.00 C ATOM 219 SG CYS A 16 -0.330 -9.226 -2.481 1.00 0.00 S ATOM 0 H CYS A 16 0.912 -12.112 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 16 2.442 -9.616 -2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.507 -10.733 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.254 -9.153 -0.666 1.00 0.00 H new ATOM 224 N THR A 17 4.210 -9.883 -1.102 1.00 0.00 N ATOM 225 CA THR A 17 5.350 -10.180 -0.191 1.00 0.00 C ATOM 226 C THR A 17 4.791 -10.697 1.133 1.00 0.00 C ATOM 227 O THR A 17 3.594 -10.768 1.323 1.00 0.00 O ATOM 228 CB THR A 17 6.160 -8.902 0.055 1.00 0.00 C ATOM 229 OG1 THR A 17 5.305 -7.773 -0.048 1.00 0.00 O ATOM 230 CG2 THR A 17 7.277 -8.798 -0.984 1.00 0.00 C ATOM 0 H THR A 17 4.239 -8.969 -1.553 1.00 0.00 H new ATOM 0 HA THR A 17 6.001 -10.930 -0.640 1.00 0.00 H new ATOM 0 HB THR A 17 6.597 -8.934 1.053 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.822 -6.956 0.111 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.853 -7.889 -0.809 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.933 -9.665 -0.901 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.843 -8.766 -1.983 1.00 0.00 H new ATOM 238 N LEU A 18 5.635 -11.063 2.055 1.00 0.00 N ATOM 239 CA LEU A 18 5.117 -11.576 3.352 1.00 0.00 C ATOM 240 C LEU A 18 5.518 -10.632 4.486 1.00 0.00 C ATOM 241 O LEU A 18 5.107 -10.802 5.617 1.00 0.00 O ATOM 242 CB LEU A 18 5.684 -12.973 3.613 1.00 0.00 C ATOM 243 CG LEU A 18 7.186 -12.978 3.325 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.882 -13.975 4.255 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.422 -13.391 1.870 1.00 0.00 C ATOM 0 H LEU A 18 6.651 -11.030 1.969 1.00 0.00 H new ATOM 0 HA LEU A 18 4.029 -11.631 3.307 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.501 -13.264 4.647 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.180 -13.705 2.982 1.00 0.00 H new ATOM 0 HG LEU A 18 7.592 -11.980 3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.952 -13.978 4.049 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.713 -13.685 5.292 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.477 -14.973 4.087 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.492 -13.395 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.016 -14.389 1.705 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.926 -12.683 1.206 1.00 0.00 H new ATOM 257 N GLU A 19 6.307 -9.632 4.202 1.00 0.00 N ATOM 258 CA GLU A 19 6.709 -8.685 5.279 1.00 0.00 C ATOM 259 C GLU A 19 5.446 -8.074 5.886 1.00 0.00 C ATOM 260 O GLU A 19 4.342 -8.431 5.524 1.00 0.00 O ATOM 261 CB GLU A 19 7.584 -7.571 4.697 1.00 0.00 C ATOM 262 CG GLU A 19 8.535 -8.149 3.644 1.00 0.00 C ATOM 263 CD GLU A 19 9.146 -9.456 4.158 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.215 -9.621 5.365 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.531 -10.270 3.335 1.00 0.00 O ATOM 0 H GLU A 19 6.688 -9.431 3.277 1.00 0.00 H new ATOM 0 HA GLU A 19 7.277 -9.216 6.043 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.956 -6.801 4.249 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.156 -7.093 5.492 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.996 -8.330 2.714 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.324 -7.431 3.420 1.00 0.00 H new ATOM 272 N TYR A 20 5.588 -7.158 6.802 1.00 0.00 N ATOM 273 CA TYR A 20 4.376 -6.542 7.410 1.00 0.00 C ATOM 274 C TYR A 20 4.502 -5.019 7.411 1.00 0.00 C ATOM 275 O TYR A 20 4.903 -4.419 8.389 1.00 0.00 O ATOM 276 CB TYR A 20 4.199 -7.033 8.846 1.00 0.00 C ATOM 277 CG TYR A 20 2.887 -6.512 9.380 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.737 -6.571 8.583 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.820 -5.965 10.666 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.520 -6.083 9.071 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.602 -5.476 11.155 1.00 0.00 C ATOM 282 CZ TYR A 20 0.452 -5.534 10.358 1.00 0.00 C ATOM 283 OH TYR A 20 -0.747 -5.052 10.840 1.00 0.00 O ATOM 0 H TYR A 20 6.481 -6.812 7.153 1.00 0.00 H new ATOM 0 HA TYR A 20 3.508 -6.833 6.818 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.213 -8.122 8.877 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.024 -6.686 9.468 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.790 -6.994 7.591 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.707 -5.920 11.281 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.366 -6.130 8.456 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.550 -5.054 12.148 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.684 -4.931 11.810 1.00 0.00 H new ATOM 293 N ARG A 21 4.142 -4.389 6.329 1.00 0.00 N ATOM 294 CA ARG A 21 4.215 -2.905 6.269 1.00 0.00 C ATOM 295 C ARG A 21 2.792 -2.354 6.181 1.00 0.00 C ATOM 296 O ARG A 21 2.266 -2.165 5.104 1.00 0.00 O ATOM 297 CB ARG A 21 5.008 -2.477 5.032 1.00 0.00 C ATOM 298 CG ARG A 21 6.327 -3.248 4.977 1.00 0.00 C ATOM 299 CD ARG A 21 7.349 -2.573 5.893 1.00 0.00 C ATOM 300 NE ARG A 21 8.310 -3.591 6.402 1.00 0.00 N ATOM 301 CZ ARG A 21 9.321 -3.226 7.143 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.474 -1.973 7.475 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.183 -4.117 7.551 1.00 0.00 N ATOM 0 H ARG A 21 3.799 -4.840 5.481 1.00 0.00 H new ATOM 0 HA ARG A 21 4.713 -2.519 7.159 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.426 -2.667 4.130 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.203 -1.405 5.065 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.170 -4.281 5.288 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.702 -3.276 3.954 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.883 -1.794 5.348 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.841 -2.088 6.727 1.00 0.00 H new ATOM 0 HE ARG A 21 8.178 -4.576 6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.802 -1.275 7.155 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.265 -1.692 8.054 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.066 -5.096 7.291 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.974 -3.834 8.130 1.00 0.00 H new ATOM 317 N PRO A 22 2.204 -2.112 7.318 1.00 0.00 N ATOM 318 CA PRO A 22 0.830 -1.597 7.384 1.00 0.00 C ATOM 319 C PRO A 22 0.786 -0.171 6.854 1.00 0.00 C ATOM 320 O PRO A 22 1.161 0.767 7.526 1.00 0.00 O ATOM 321 CB PRO A 22 0.479 -1.676 8.874 1.00 0.00 C ATOM 322 CG PRO A 22 1.827 -1.720 9.630 1.00 0.00 C ATOM 323 CD PRO A 22 2.854 -2.290 8.633 1.00 0.00 C ATOM 0 HA PRO A 22 0.119 -2.158 6.777 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.112 -0.813 9.181 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.117 -2.563 9.088 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.119 -0.725 9.965 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.756 -2.347 10.519 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.802 -1.756 8.686 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.068 -3.340 8.835 1.00 0.00 H new ATOM 331 N LEU A 23 0.333 -0.001 5.642 1.00 0.00 N ATOM 332 CA LEU A 23 0.273 1.363 5.066 1.00 0.00 C ATOM 333 C LEU A 23 -1.146 1.885 5.234 1.00 0.00 C ATOM 334 O LEU A 23 -2.102 1.271 4.800 1.00 0.00 O ATOM 335 CB LEU A 23 0.642 1.300 3.583 1.00 0.00 C ATOM 336 CG LEU A 23 1.888 0.428 3.415 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.728 -0.471 2.191 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.112 1.323 3.231 1.00 0.00 C ATOM 0 H LEU A 23 0.004 -0.748 5.031 1.00 0.00 H new ATOM 0 HA LEU A 23 0.973 2.028 5.572 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.186 0.888 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.830 2.303 3.199 1.00 0.00 H new ATOM 0 HG LEU A 23 2.017 -0.192 4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.618 -1.090 2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.855 -1.111 2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.597 0.145 1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.001 0.704 3.111 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.979 1.943 2.344 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.230 1.962 4.106 1.00 0.00 H new ATOM 350 N CYS A 24 -1.293 3.000 5.888 1.00 0.00 N ATOM 351 CA CYS A 24 -2.657 3.540 6.109 1.00 0.00 C ATOM 352 C CYS A 24 -3.045 4.452 4.953 1.00 0.00 C ATOM 353 O CYS A 24 -2.398 5.441 4.671 1.00 0.00 O ATOM 354 CB CYS A 24 -2.698 4.291 7.438 1.00 0.00 C ATOM 355 SG CYS A 24 -2.860 3.091 8.751 1.00 0.00 S ATOM 0 H CYS A 24 -0.532 3.557 6.277 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.375 2.721 6.152 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.790 4.879 7.570 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.535 4.989 7.455 1.00 0.00 H new ATOM 360 N GLY A 25 -4.106 4.114 4.277 1.00 0.00 N ATOM 361 CA GLY A 25 -4.559 4.937 3.131 1.00 0.00 C ATOM 362 C GLY A 25 -4.653 6.400 3.563 1.00 0.00 C ATOM 363 O GLY A 25 -4.389 6.732 4.701 1.00 0.00 O ATOM 0 H GLY A 25 -4.681 3.295 4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.862 4.836 2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.529 4.587 2.779 1.00 0.00 H new ATOM 367 N SER A 26 -5.039 7.278 2.679 1.00 0.00 N ATOM 368 CA SER A 26 -5.155 8.705 3.079 1.00 0.00 C ATOM 369 C SER A 26 -6.549 8.937 3.668 1.00 0.00 C ATOM 370 O SER A 26 -6.887 10.028 4.085 1.00 0.00 O ATOM 371 CB SER A 26 -4.946 9.590 1.854 1.00 0.00 C ATOM 372 OG SER A 26 -5.072 8.807 0.693 1.00 0.00 O ATOM 0 H SER A 26 -5.276 7.071 1.709 1.00 0.00 H new ATOM 0 HA SER A 26 -4.400 8.953 3.825 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.678 10.397 1.844 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.960 10.054 1.889 1.00 0.00 H new ATOM 0 HG SER A 26 -5.885 8.263 0.752 1.00 0.00 H new ATOM 378 N ASP A 27 -7.359 7.909 3.714 1.00 0.00 N ATOM 379 CA ASP A 27 -8.726 8.053 4.285 1.00 0.00 C ATOM 380 C ASP A 27 -8.734 7.455 5.692 1.00 0.00 C ATOM 381 O ASP A 27 -9.522 7.851 6.527 1.00 0.00 O ATOM 382 CB ASP A 27 -9.731 7.310 3.401 1.00 0.00 C ATOM 383 CG ASP A 27 -9.548 5.800 3.574 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.483 5.310 3.237 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.477 5.161 4.041 1.00 0.00 O ATOM 0 H ASP A 27 -7.128 6.974 3.378 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.004 9.106 4.329 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.748 7.596 3.669 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.587 7.587 2.357 1.00 0.00 H new ATOM 390 N ASN A 28 -7.843 6.513 5.940 1.00 0.00 N ATOM 391 CA ASN A 28 -7.719 5.844 7.284 1.00 0.00 C ATOM 392 C ASN A 28 -7.937 4.334 7.145 1.00 0.00 C ATOM 393 O ASN A 28 -8.455 3.690 8.036 1.00 0.00 O ATOM 394 CB ASN A 28 -8.724 6.405 8.295 1.00 0.00 C ATOM 395 CG ASN A 28 -8.470 5.787 9.670 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.149 4.862 10.069 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.514 6.266 10.417 1.00 0.00 N ATOM 0 H ASN A 28 -7.178 6.172 5.245 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.713 6.044 7.653 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.632 7.490 8.350 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.741 6.188 7.970 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.336 5.864 11.337 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.945 7.043 10.081 1.00 0.00 H new ATOM 404 N LYS A 29 -7.525 3.758 6.048 1.00 0.00 N ATOM 405 CA LYS A 29 -7.688 2.286 5.872 1.00 0.00 C ATOM 406 C LYS A 29 -6.347 1.619 6.189 1.00 0.00 C ATOM 407 O LYS A 29 -5.344 2.285 6.315 1.00 0.00 O ATOM 408 CB LYS A 29 -8.086 1.984 4.425 1.00 0.00 C ATOM 409 CG LYS A 29 -8.494 0.515 4.300 1.00 0.00 C ATOM 410 CD LYS A 29 -9.509 0.169 5.392 1.00 0.00 C ATOM 411 CE LYS A 29 -10.114 -1.206 5.107 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.554 -1.055 4.752 1.00 0.00 N ATOM 0 H LYS A 29 -7.083 4.242 5.267 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.465 1.907 6.536 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.912 2.628 4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.253 2.199 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.926 0.329 3.316 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.616 -0.125 4.389 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.024 0.170 6.368 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.294 0.924 5.426 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.577 -1.689 4.291 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.010 -1.849 5.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.964 -1.991 4.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.062 -0.612 5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.642 -0.457 3.906 1.00 0.00 H new ATOM 426 N THR A 30 -6.305 0.319 6.328 1.00 0.00 N ATOM 427 CA THR A 30 -5.000 -0.336 6.643 1.00 0.00 C ATOM 428 C THR A 30 -4.753 -1.525 5.717 1.00 0.00 C ATOM 429 O THR A 30 -5.596 -2.384 5.546 1.00 0.00 O ATOM 430 CB THR A 30 -4.992 -0.836 8.089 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.124 0.264 8.976 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.669 -1.561 8.362 1.00 0.00 C ATOM 0 H THR A 30 -7.104 -0.309 6.239 1.00 0.00 H new ATOM 0 HA THR A 30 -4.214 0.406 6.501 1.00 0.00 H new ATOM 0 HB THR A 30 -5.825 -1.521 8.244 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.977 1.099 8.485 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.656 -1.920 9.391 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.570 -2.407 7.681 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.838 -0.872 8.208 1.00 0.00 H new ATOM 440 N TYR A 31 -3.585 -1.590 5.145 1.00 0.00 N ATOM 441 CA TYR A 31 -3.242 -2.732 4.253 1.00 0.00 C ATOM 442 C TYR A 31 -2.032 -3.448 4.858 1.00 0.00 C ATOM 443 O TYR A 31 -1.050 -2.829 5.216 1.00 0.00 O ATOM 444 CB TYR A 31 -2.929 -2.203 2.854 1.00 0.00 C ATOM 445 CG TYR A 31 -4.220 -1.757 2.202 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.827 -0.558 2.598 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.815 -2.544 1.208 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.024 -0.146 2.001 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.011 -2.131 0.611 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.616 -0.933 1.006 1.00 0.00 C ATOM 451 OH TYR A 31 -7.795 -0.528 0.419 1.00 0.00 O ATOM 0 H TYR A 31 -2.847 -0.895 5.258 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.073 -3.433 4.168 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.229 -1.370 2.913 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.452 -2.979 2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.370 0.050 3.365 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.351 -3.470 0.902 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.491 0.778 2.308 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.468 -2.738 -0.156 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.070 -1.187 -0.252 1.00 0.00 H new ATOM 461 N GLY A 32 -2.113 -4.743 5.016 1.00 0.00 N ATOM 462 CA GLY A 32 -0.989 -5.489 5.648 1.00 0.00 C ATOM 463 C GLY A 32 0.360 -4.977 5.144 1.00 0.00 C ATOM 464 O GLY A 32 1.193 -4.550 5.918 1.00 0.00 O ATOM 0 H GLY A 32 -2.909 -5.315 4.734 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.041 -5.382 6.732 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.084 -6.552 5.427 1.00 0.00 H new ATOM 468 N ASN A 33 0.598 -5.014 3.863 1.00 0.00 N ATOM 469 CA ASN A 33 1.911 -4.523 3.358 1.00 0.00 C ATOM 470 C ASN A 33 1.725 -3.718 2.078 1.00 0.00 C ATOM 471 O ASN A 33 0.645 -3.279 1.754 1.00 0.00 O ATOM 472 CB ASN A 33 2.861 -5.699 3.103 1.00 0.00 C ATOM 473 CG ASN A 33 2.215 -6.715 2.164 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.072 -6.569 1.778 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.912 -7.749 1.777 1.00 0.00 N ATOM 0 H ASN A 33 -0.048 -5.357 3.153 1.00 0.00 H new ATOM 0 HA ASN A 33 2.348 -3.876 4.118 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.792 -5.334 2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.116 -6.179 4.048 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.497 -8.437 1.149 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.871 -7.868 2.103 1.00 0.00 H new ATOM 482 N LYS A 34 2.792 -3.499 1.374 1.00 0.00 N ATOM 483 CA LYS A 34 2.753 -2.706 0.130 1.00 0.00 C ATOM 484 C LYS A 34 1.952 -3.412 -0.968 1.00 0.00 C ATOM 485 O LYS A 34 1.325 -2.772 -1.783 1.00 0.00 O ATOM 486 CB LYS A 34 4.191 -2.557 -0.330 1.00 0.00 C ATOM 487 CG LYS A 34 4.733 -3.938 -0.715 1.00 0.00 C ATOM 488 CD LYS A 34 6.261 -3.895 -0.754 1.00 0.00 C ATOM 489 CE LYS A 34 6.730 -3.775 -2.206 1.00 0.00 C ATOM 490 NZ LYS A 34 6.344 -2.438 -2.741 1.00 0.00 N ATOM 0 H LYS A 34 3.718 -3.850 1.620 1.00 0.00 H new ATOM 0 HA LYS A 34 2.272 -1.746 0.319 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.246 -1.879 -1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.798 -2.121 0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.398 -4.685 0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.342 -4.235 -1.688 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.627 -3.050 -0.171 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.673 -4.797 -0.301 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.811 -3.904 -2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.283 -4.564 -2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.070 -2.109 -3.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.430 -2.511 -3.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.263 -1.760 -1.956 1.00 0.00 H new ATOM 504 N CYS A 35 1.984 -4.713 -1.028 1.00 0.00 N ATOM 505 CA CYS A 35 1.230 -5.412 -2.108 1.00 0.00 C ATOM 506 C CYS A 35 -0.273 -5.221 -1.900 1.00 0.00 C ATOM 507 O CYS A 35 -1.033 -5.146 -2.845 1.00 0.00 O ATOM 508 CB CYS A 35 1.558 -6.904 -2.094 1.00 0.00 C ATOM 509 SG CYS A 35 0.634 -7.724 -3.417 1.00 0.00 S ATOM 0 H CYS A 35 2.493 -5.319 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 35 1.520 -4.988 -3.070 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.628 -7.055 -2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.298 -7.338 -1.128 1.00 0.00 H new ATOM 514 N ASN A 36 -0.710 -5.141 -0.675 1.00 0.00 N ATOM 515 CA ASN A 36 -2.166 -4.958 -0.420 1.00 0.00 C ATOM 516 C ASN A 36 -2.515 -3.468 -0.514 1.00 0.00 C ATOM 517 O ASN A 36 -3.521 -3.089 -1.083 1.00 0.00 O ATOM 518 CB ASN A 36 -2.506 -5.478 0.979 1.00 0.00 C ATOM 519 CG ASN A 36 -2.705 -6.994 0.925 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.808 -7.468 0.737 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.676 -7.779 1.088 1.00 0.00 N ATOM 0 H ASN A 36 -0.125 -5.194 0.159 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.741 -5.512 -1.162 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.705 -5.230 1.675 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.410 -4.995 1.348 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.797 -8.791 1.058 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.750 -7.380 1.246 1.00 0.00 H new ATOM 528 N PHE A 37 -1.690 -2.625 0.041 1.00 0.00 N ATOM 529 CA PHE A 37 -1.956 -1.158 -0.005 1.00 0.00 C ATOM 530 C PHE A 37 -1.897 -0.680 -1.422 1.00 0.00 C ATOM 531 O PHE A 37 -2.561 0.254 -1.825 1.00 0.00 O ATOM 532 CB PHE A 37 -0.884 -0.419 0.773 1.00 0.00 C ATOM 533 CG PHE A 37 -1.329 1.000 0.922 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.370 1.352 1.773 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.709 1.957 0.130 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.795 2.683 1.836 1.00 0.00 C ATOM 537 CE2 PHE A 37 -1.115 3.288 0.185 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.165 3.662 1.035 1.00 0.00 C ATOM 0 H PHE A 37 -0.835 -2.891 0.529 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.940 -0.970 0.424 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.735 -0.878 1.750 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.071 -0.468 0.250 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.849 0.601 2.383 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.093 1.667 -0.533 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.603 2.962 2.496 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.622 4.030 -0.426 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.490 4.691 1.077 1.00 0.00 H new ATOM 548 N CYS A 38 -1.083 -1.313 -2.162 1.00 0.00 N ATOM 549 CA CYS A 38 -0.924 -0.909 -3.580 1.00 0.00 C ATOM 550 C CYS A 38 -2.044 -1.535 -4.401 1.00 0.00 C ATOM 551 O CYS A 38 -2.793 -0.845 -5.044 1.00 0.00 O ATOM 552 CB CYS A 38 0.437 -1.352 -4.123 1.00 0.00 C ATOM 553 SG CYS A 38 0.422 -1.275 -5.933 1.00 0.00 S ATOM 0 H CYS A 38 -0.508 -2.101 -1.863 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.976 0.178 -3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.224 -0.710 -3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.659 -2.367 -3.794 1.00 0.00 H new ATOM 558 N ASN A 39 -2.173 -2.835 -4.391 1.00 0.00 N ATOM 559 CA ASN A 39 -3.266 -3.465 -5.187 1.00 0.00 C ATOM 560 C ASN A 39 -4.531 -2.625 -5.022 1.00 0.00 C ATOM 561 O ASN A 39 -5.350 -2.531 -5.911 1.00 0.00 O ATOM 562 CB ASN A 39 -3.517 -4.889 -4.690 1.00 0.00 C ATOM 563 CG ASN A 39 -2.298 -5.754 -5.003 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.209 -5.245 -5.174 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.433 -7.050 -5.087 1.00 0.00 N ATOM 0 H ASN A 39 -1.577 -3.481 -3.873 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.984 -3.510 -6.239 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.708 -4.884 -3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.404 -5.303 -5.169 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.624 -7.635 -5.296 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.348 -7.478 -4.943 1.00 0.00 H new ATOM 572 N ALA A 40 -4.670 -1.977 -3.898 1.00 0.00 N ATOM 573 CA ALA A 40 -5.850 -1.105 -3.687 1.00 0.00 C ATOM 574 C ALA A 40 -5.592 0.208 -4.427 1.00 0.00 C ATOM 575 O ALA A 40 -6.428 0.704 -5.155 1.00 0.00 O ATOM 576 CB ALA A 40 -6.026 -0.831 -2.193 1.00 0.00 C ATOM 0 H ALA A 40 -4.014 -2.017 -3.118 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.755 -1.584 -4.061 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.894 -0.190 -2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.174 -1.773 -1.665 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.136 -0.334 -1.807 1.00 0.00 H new ATOM 582 N VAL A 41 -4.421 0.759 -4.251 1.00 0.00 N ATOM 583 CA VAL A 41 -4.062 2.027 -4.946 1.00 0.00 C ATOM 584 C VAL A 41 -4.160 1.822 -6.462 1.00 0.00 C ATOM 585 O VAL A 41 -4.936 2.459 -7.141 1.00 0.00 O ATOM 586 CB VAL A 41 -2.617 2.394 -4.594 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.170 3.592 -5.435 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.521 2.743 -3.106 1.00 0.00 C ATOM 0 H VAL A 41 -3.691 0.380 -3.648 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.742 2.820 -4.634 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.968 1.544 -4.806 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.142 3.851 -5.182 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.230 3.337 -6.493 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.819 4.443 -5.230 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.492 3.004 -2.859 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.172 3.590 -2.888 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.831 1.884 -2.510 1.00 0.00 H new ATOM 598 N VAL A 42 -3.348 0.946 -6.990 1.00 0.00 N ATOM 599 CA VAL A 42 -3.338 0.678 -8.445 1.00 0.00 C ATOM 600 C VAL A 42 -4.734 0.273 -8.954 1.00 0.00 C ATOM 601 O VAL A 42 -5.090 0.574 -10.076 1.00 0.00 O ATOM 602 CB VAL A 42 -2.328 -0.445 -8.715 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.566 -1.626 -7.773 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.471 -0.911 -10.152 1.00 0.00 C ATOM 0 H VAL A 42 -2.677 0.395 -6.455 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.054 1.586 -8.977 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.323 -0.060 -8.543 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.839 -2.411 -7.982 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.456 -1.295 -6.740 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.573 -2.015 -7.924 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.755 -1.709 -10.349 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.483 -1.283 -10.315 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.278 -0.076 -10.826 1.00 0.00 H new ATOM 614 N GLU A 43 -5.536 -0.397 -8.161 1.00 0.00 N ATOM 615 CA GLU A 43 -6.895 -0.787 -8.655 1.00 0.00 C ATOM 616 C GLU A 43 -7.905 0.296 -8.277 1.00 0.00 C ATOM 617 O GLU A 43 -9.048 0.266 -8.689 1.00 0.00 O ATOM 618 CB GLU A 43 -7.327 -2.123 -8.037 1.00 0.00 C ATOM 619 CG GLU A 43 -7.971 -2.998 -9.115 1.00 0.00 C ATOM 620 CD GLU A 43 -9.080 -3.845 -8.488 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.026 -4.065 -7.290 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.967 -4.259 -9.218 1.00 0.00 O ATOM 0 H GLU A 43 -5.314 -0.687 -7.209 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.856 -0.896 -9.739 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.465 -2.633 -7.607 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.033 -1.949 -7.225 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.380 -2.373 -9.909 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.220 -3.643 -9.572 1.00 0.00 H new ATOM 629 N SER A 44 -7.494 1.247 -7.487 1.00 0.00 N ATOM 630 CA SER A 44 -8.429 2.330 -7.069 1.00 0.00 C ATOM 631 C SER A 44 -8.044 3.644 -7.753 1.00 0.00 C ATOM 632 O SER A 44 -8.242 4.709 -7.214 1.00 0.00 O ATOM 633 CB SER A 44 -8.345 2.509 -5.550 1.00 0.00 C ATOM 634 OG SER A 44 -7.146 3.199 -5.227 1.00 0.00 O ATOM 0 H SER A 44 -6.549 1.322 -7.111 1.00 0.00 H new ATOM 0 HA SER A 44 -9.445 2.059 -7.357 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.209 3.068 -5.189 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.364 1.538 -5.056 1.00 0.00 H new ATOM 0 HG SER A 44 -6.437 2.932 -5.849 1.00 0.00 H new ATOM 640 N ASN A 45 -7.494 3.576 -8.936 1.00 0.00 N ATOM 641 CA ASN A 45 -7.090 4.824 -9.654 1.00 0.00 C ATOM 642 C ASN A 45 -6.377 5.768 -8.684 1.00 0.00 C ATOM 643 O ASN A 45 -6.690 6.939 -8.597 1.00 0.00 O ATOM 644 CB ASN A 45 -8.316 5.533 -10.250 1.00 0.00 C ATOM 645 CG ASN A 45 -9.510 5.421 -9.301 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.814 6.346 -8.575 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.202 4.314 -9.273 1.00 0.00 N ATOM 0 H ASN A 45 -7.306 2.709 -9.439 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.417 4.551 -10.466 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.085 6.583 -10.431 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.567 5.091 -11.214 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.998 4.226 -8.641 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.947 3.537 -9.883 1.00 0.00 H new ATOM 654 N GLY A 46 -5.416 5.263 -7.959 1.00 0.00 N ATOM 655 CA GLY A 46 -4.667 6.114 -6.991 1.00 0.00 C ATOM 656 C GLY A 46 -5.630 7.053 -6.273 1.00 0.00 C ATOM 657 O GLY A 46 -5.373 8.229 -6.113 1.00 0.00 O ATOM 0 H GLY A 46 -5.115 4.289 -7.996 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.149 5.486 -6.266 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.905 6.691 -7.515 1.00 0.00 H new ATOM 661 N THR A 47 -6.731 6.528 -5.825 1.00 0.00 N ATOM 662 CA THR A 47 -7.720 7.365 -5.093 1.00 0.00 C ATOM 663 C THR A 47 -7.649 7.019 -3.606 1.00 0.00 C ATOM 664 O THR A 47 -8.163 7.730 -2.765 1.00 0.00 O ATOM 665 CB THR A 47 -9.129 7.081 -5.623 1.00 0.00 C ATOM 666 OG1 THR A 47 -10.039 8.018 -5.066 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.550 5.662 -5.233 1.00 0.00 C ATOM 0 H THR A 47 -6.992 5.548 -5.934 1.00 0.00 H new ATOM 0 HA THR A 47 -7.494 8.421 -5.239 1.00 0.00 H new ATOM 0 HB THR A 47 -9.133 7.170 -6.709 1.00 0.00 H new ATOM 0 HG1 THR A 47 -10.941 7.839 -5.405 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.553 5.463 -5.611 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.851 4.944 -5.662 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.547 5.567 -4.147 1.00 0.00 H new ATOM 675 N LEU A 48 -7.003 5.934 -3.278 1.00 0.00 N ATOM 676 CA LEU A 48 -6.879 5.537 -1.850 1.00 0.00 C ATOM 677 C LEU A 48 -5.765 6.364 -1.211 1.00 0.00 C ATOM 678 O LEU A 48 -5.953 6.986 -0.197 1.00 0.00 O ATOM 679 CB LEU A 48 -6.548 4.040 -1.779 1.00 0.00 C ATOM 680 CG LEU A 48 -5.770 3.721 -0.499 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.427 4.418 0.697 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.769 2.207 -0.283 1.00 0.00 C ATOM 0 H LEU A 48 -6.554 5.303 -3.942 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.811 5.718 -1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.468 3.457 -1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.960 3.750 -2.650 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.745 4.079 -0.593 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.869 4.187 1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.427 5.496 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.454 4.068 0.803 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.217 1.970 0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.795 1.852 -0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.294 1.718 -1.134 1.00 0.00 H new ATOM 694 N THR A 49 -4.618 6.363 -1.820 1.00 0.00 N ATOM 695 CA THR A 49 -3.457 7.136 -1.312 1.00 0.00 C ATOM 696 C THR A 49 -3.223 6.803 0.149 1.00 0.00 C ATOM 697 O THR A 49 -3.981 6.091 0.746 1.00 0.00 O ATOM 698 CB THR A 49 -3.754 8.626 -1.448 1.00 0.00 C ATOM 699 OG1 THR A 49 -5.147 8.814 -1.650 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.989 9.219 -2.622 1.00 0.00 C ATOM 0 H THR A 49 -4.431 5.841 -2.676 1.00 0.00 H new ATOM 0 HA THR A 49 -2.567 6.880 -1.887 1.00 0.00 H new ATOM 0 HB THR A 49 -3.440 9.130 -0.534 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.627 8.622 -0.818 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.214 10.282 -2.703 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.919 9.085 -2.464 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.286 8.715 -3.542 1.00 0.00 H new ATOM 708 N LEU A 50 -2.165 7.296 0.723 1.00 0.00 N ATOM 709 CA LEU A 50 -1.888 7.006 2.135 1.00 0.00 C ATOM 710 C LEU A 50 -1.576 8.317 2.859 1.00 0.00 C ATOM 711 O LEU A 50 -1.220 9.310 2.253 1.00 0.00 O ATOM 712 CB LEU A 50 -0.733 6.006 2.176 1.00 0.00 C ATOM 713 CG LEU A 50 0.405 6.460 3.079 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.028 5.216 3.662 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.449 7.220 2.257 1.00 0.00 C ATOM 0 H LEU A 50 -1.479 7.893 0.261 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.742 6.563 2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.105 5.042 2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.352 5.856 1.166 1.00 0.00 H new ATOM 0 HG LEU A 50 0.038 7.121 3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.852 5.495 4.319 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.279 4.667 4.233 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.404 4.585 2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.261 7.542 2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.845 6.567 1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.985 8.092 1.797 1.00 0.00 H new ATOM 727 N SER A 51 -1.723 8.325 4.151 1.00 0.00 N ATOM 728 CA SER A 51 -1.458 9.556 4.925 1.00 0.00 C ATOM 729 C SER A 51 -0.328 9.283 5.912 1.00 0.00 C ATOM 730 O SER A 51 0.312 10.189 6.408 1.00 0.00 O ATOM 731 CB SER A 51 -2.713 9.948 5.706 1.00 0.00 C ATOM 732 OG SER A 51 -3.175 11.217 5.264 1.00 0.00 O ATOM 0 H SER A 51 -2.018 7.522 4.706 1.00 0.00 H new ATOM 0 HA SER A 51 -1.181 10.363 4.247 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.491 9.197 5.564 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.493 9.982 6.773 1.00 0.00 H new ATOM 0 HG SER A 51 -3.980 11.465 5.765 1.00 0.00 H new ATOM 738 N HIS A 52 -0.088 8.037 6.216 1.00 0.00 N ATOM 739 CA HIS A 52 0.987 7.711 7.186 1.00 0.00 C ATOM 740 C HIS A 52 1.256 6.202 7.186 1.00 0.00 C ATOM 741 O HIS A 52 0.346 5.399 7.277 1.00 0.00 O ATOM 742 CB HIS A 52 0.529 8.142 8.581 1.00 0.00 C ATOM 743 CG HIS A 52 -0.528 7.192 9.073 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.313 6.343 10.147 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.810 6.938 8.646 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.437 5.626 10.329 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.381 5.953 9.444 1.00 0.00 N ATOM 0 H HIS A 52 -0.590 7.235 5.834 1.00 0.00 H new ATOM 0 HA HIS A 52 1.903 8.233 6.907 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.375 8.150 9.268 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.135 9.158 8.549 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.542 6.274 10.699 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.299 7.429 7.817 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.560 4.877 11.097 1.00 0.00 H new ATOM 755 N PHE A 53 2.498 5.808 7.107 1.00 0.00 N ATOM 756 CA PHE A 53 2.813 4.354 7.131 1.00 0.00 C ATOM 757 C PHE A 53 2.437 3.805 8.508 1.00 0.00 C ATOM 758 O PHE A 53 2.044 4.547 9.386 1.00 0.00 O ATOM 759 CB PHE A 53 4.308 4.149 6.877 1.00 0.00 C ATOM 760 CG PHE A 53 4.586 4.324 5.404 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.531 5.599 4.829 1.00 0.00 C ATOM 762 CD2 PHE A 53 4.891 3.211 4.612 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.783 5.761 3.463 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.142 3.373 3.245 1.00 0.00 C ATOM 765 CZ PHE A 53 5.087 4.648 2.670 1.00 0.00 C ATOM 0 H PHE A 53 3.304 6.428 7.027 1.00 0.00 H new ATOM 0 HA PHE A 53 2.252 3.831 6.356 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.890 4.865 7.457 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.612 3.154 7.202 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.294 6.457 5.440 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.933 2.227 5.056 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.743 6.745 3.020 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.378 2.515 2.634 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.279 4.773 1.615 1.00 0.00 H new ATOM 775 N GLY A 54 2.532 2.521 8.710 1.00 0.00 N ATOM 776 CA GLY A 54 2.158 1.965 10.021 1.00 0.00 C ATOM 777 C GLY A 54 0.655 1.728 10.026 1.00 0.00 C ATOM 778 O GLY A 54 -0.043 2.062 9.090 1.00 0.00 O ATOM 0 H GLY A 54 2.853 1.841 8.021 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.691 1.032 10.204 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.437 2.653 10.819 1.00 0.00 H new ATOM 782 N LYS A 55 0.156 1.177 11.076 1.00 0.00 N ATOM 783 CA LYS A 55 -1.311 0.936 11.160 1.00 0.00 C ATOM 784 C LYS A 55 -2.004 2.223 11.598 1.00 0.00 C ATOM 785 O LYS A 55 -1.414 3.086 12.218 1.00 0.00 O ATOM 786 CB LYS A 55 -1.643 -0.191 12.156 1.00 0.00 C ATOM 787 CG LYS A 55 -0.367 -0.817 12.729 1.00 0.00 C ATOM 788 CD LYS A 55 -0.726 -2.119 13.449 1.00 0.00 C ATOM 789 CE LYS A 55 0.441 -2.556 14.335 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.048 -2.783 15.726 1.00 0.00 N ATOM 0 H LYS A 55 0.694 0.878 11.889 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.665 0.629 10.176 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.253 0.205 12.968 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.235 -0.958 11.657 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.347 -1.014 11.929 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.113 -0.125 13.421 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.621 -1.976 14.054 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.954 -2.898 12.721 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.888 -3.469 13.942 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.219 -1.793 14.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.746 -3.080 16.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.455 -1.902 16.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.776 -3.526 15.721 1.00 0.00 H new ATOM 804 N CYS A 56 -3.240 2.369 11.230 1.00 0.00 N ATOM 805 CA CYS A 56 -3.988 3.606 11.555 1.00 0.00 C ATOM 806 C CYS A 56 -4.433 3.570 13.017 1.00 0.00 C ATOM 807 O CYS A 56 -4.524 2.482 13.561 1.00 0.00 O ATOM 808 CB CYS A 56 -5.216 3.712 10.642 1.00 0.00 C ATOM 809 SG CYS A 56 -4.870 2.981 9.009 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.675 4.632 13.568 1.00 0.00 O ATOM 0 H CYS A 56 -3.772 1.672 10.709 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.344 4.472 11.399 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.062 3.202 11.102 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.499 4.758 10.525 1.00 0.00 H new