USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 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 150:sc= -0.0342 USER MOD Set 1.2: A 33 ASN : amide:sc= -2.61! C(o=-2.2!,f=-9.7!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.399 K(o=-2.2,f=-3) USER MOD Set 2.1: A 26 SER OG : rot -81:sc= 0.366! USER MOD Set 2.2: A 49 THR OG1 : rot 90:sc= -0.53 USER MOD Single : A 5 SER OG : rot -25:sc= 0.262 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -130:sc= -0.594 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -3.28! C(o=-3.3!,f=-9.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0705 USER MOD Single : A 31 TYR OH : rot 30:sc= -0.0101 USER MOD Single : A 34 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00435) USER MOD Single : A 39 ASN : amide:sc= -2.47 K(o=-2.5,f=-7.6!) USER MOD Single : A 44 SER OG : rot -100:sc= -1.18 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -42:sc= 0.0601 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -10.7! C(o=-11!,f=-17!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.816 8.134 0.837 1.00 0.00 N ATOM 59 CA SER A 5 4.063 7.567 -0.315 1.00 0.00 C ATOM 60 C SER A 5 4.818 6.359 -0.873 1.00 0.00 C ATOM 61 O SER A 5 6.031 6.353 -0.945 1.00 0.00 O ATOM 62 CB SER A 5 3.926 8.628 -1.406 1.00 0.00 C ATOM 63 OG SER A 5 5.203 9.188 -1.678 1.00 0.00 O ATOM 0 HA SER A 5 3.072 7.256 0.017 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.510 8.184 -2.311 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.235 9.408 -1.087 1.00 0.00 H new ATOM 0 HG SER A 5 5.777 9.092 -0.890 1.00 0.00 H new ATOM 69 N VAL A 6 4.111 5.337 -1.269 1.00 0.00 N ATOM 70 CA VAL A 6 4.789 4.132 -1.825 1.00 0.00 C ATOM 71 C VAL A 6 4.462 4.005 -3.314 1.00 0.00 C ATOM 72 O VAL A 6 3.458 4.502 -3.784 1.00 0.00 O ATOM 73 CB VAL A 6 4.298 2.883 -1.089 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.234 1.711 -1.390 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.286 3.151 0.418 1.00 0.00 C ATOM 0 H VAL A 6 3.093 5.284 -1.232 1.00 0.00 H new ATOM 0 HA VAL A 6 5.867 4.231 -1.695 1.00 0.00 H new ATOM 0 HB VAL A 6 3.290 2.638 -1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.884 0.822 -0.866 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.244 1.519 -2.463 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.242 1.956 -1.056 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.936 2.262 0.943 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.294 3.397 0.752 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.619 3.986 0.634 1.00 0.00 H new ATOM 85 N ASP A 7 5.303 3.340 -4.060 1.00 0.00 N ATOM 86 CA ASP A 7 5.043 3.179 -5.519 1.00 0.00 C ATOM 87 C ASP A 7 4.311 1.855 -5.759 1.00 0.00 C ATOM 88 O ASP A 7 4.630 0.843 -5.168 1.00 0.00 O ATOM 89 CB ASP A 7 6.374 3.173 -6.273 1.00 0.00 C ATOM 90 CG ASP A 7 6.111 3.099 -7.778 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.856 2.008 -8.261 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.170 4.133 -8.422 1.00 0.00 O ATOM 0 H ASP A 7 6.159 2.901 -3.721 1.00 0.00 H new ATOM 0 HA ASP A 7 4.428 4.005 -5.876 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.941 4.073 -6.037 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.979 2.323 -5.957 1.00 0.00 H new ATOM 97 N CYS A 8 3.328 1.855 -6.619 1.00 0.00 N ATOM 98 CA CYS A 8 2.576 0.596 -6.888 1.00 0.00 C ATOM 99 C CYS A 8 2.113 0.571 -8.346 1.00 0.00 C ATOM 100 O CYS A 8 0.951 0.364 -8.634 1.00 0.00 O ATOM 101 CB CYS A 8 1.356 0.533 -5.968 1.00 0.00 C ATOM 102 SG CYS A 8 1.841 1.023 -4.294 1.00 0.00 S ATOM 0 H CYS A 8 3.014 2.670 -7.145 1.00 0.00 H new ATOM 0 HA CYS A 8 3.224 -0.260 -6.702 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.572 1.193 -6.339 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.945 -0.477 -5.959 1.00 0.00 H new ATOM 107 N SER A 9 3.011 0.779 -9.270 1.00 0.00 N ATOM 108 CA SER A 9 2.618 0.765 -10.708 1.00 0.00 C ATOM 109 C SER A 9 2.755 -0.652 -11.270 1.00 0.00 C ATOM 110 O SER A 9 2.860 -0.846 -12.464 1.00 0.00 O ATOM 111 CB SER A 9 3.529 1.710 -11.492 1.00 0.00 C ATOM 112 OG SER A 9 2.733 2.580 -12.287 1.00 0.00 O ATOM 0 H SER A 9 3.999 0.958 -9.092 1.00 0.00 H new ATOM 0 HA SER A 9 1.582 1.091 -10.800 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.147 2.289 -10.806 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.206 1.138 -12.126 1.00 0.00 H new ATOM 0 HG SER A 9 3.315 3.188 -12.789 1.00 0.00 H new ATOM 118 N GLU A 10 2.760 -1.647 -10.423 1.00 0.00 N ATOM 119 CA GLU A 10 2.896 -3.047 -10.923 1.00 0.00 C ATOM 120 C GLU A 10 1.868 -3.948 -10.232 1.00 0.00 C ATOM 121 O GLU A 10 2.008 -5.154 -10.202 1.00 0.00 O ATOM 122 CB GLU A 10 4.304 -3.558 -10.620 1.00 0.00 C ATOM 123 CG GLU A 10 5.335 -2.593 -11.206 1.00 0.00 C ATOM 124 CD GLU A 10 5.832 -1.652 -10.108 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.638 -1.973 -8.947 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.398 -0.626 -10.446 1.00 0.00 O ATOM 0 H GLU A 10 2.676 -1.552 -9.411 1.00 0.00 H new ATOM 0 HA GLU A 10 2.722 -3.064 -11.999 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.446 -3.648 -9.543 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.440 -4.553 -11.044 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.171 -3.150 -11.629 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.891 -2.019 -12.019 1.00 0.00 H new ATOM 133 N TYR A 11 0.840 -3.372 -9.673 1.00 0.00 N ATOM 134 CA TYR A 11 -0.187 -4.177 -8.985 1.00 0.00 C ATOM 135 C TYR A 11 -1.404 -4.329 -9.913 1.00 0.00 C ATOM 136 O TYR A 11 -1.544 -3.599 -10.873 1.00 0.00 O ATOM 137 CB TYR A 11 -0.554 -3.455 -7.686 1.00 0.00 C ATOM 138 CG TYR A 11 0.567 -3.665 -6.691 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.692 -2.831 -6.722 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.491 -4.699 -5.748 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.736 -3.025 -5.810 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.538 -4.894 -4.836 1.00 0.00 C ATOM 143 CZ TYR A 11 2.659 -4.057 -4.868 1.00 0.00 C ATOM 144 OH TYR A 11 3.689 -4.250 -3.970 1.00 0.00 O ATOM 0 H TYR A 11 0.673 -2.366 -9.668 1.00 0.00 H new ATOM 0 HA TYR A 11 0.177 -5.176 -8.744 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.702 -2.391 -7.872 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.492 -3.843 -7.288 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.754 -2.037 -7.451 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.374 -5.345 -5.724 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.601 -2.378 -5.833 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.479 -5.690 -4.109 1.00 0.00 H new ATOM 0 HH TYR A 11 3.954 -5.193 -3.974 1.00 0.00 H new ATOM 154 N PRO A 12 -2.223 -5.303 -9.615 1.00 0.00 N ATOM 155 CA PRO A 12 -2.031 -6.174 -8.446 1.00 0.00 C ATOM 156 C PRO A 12 -0.916 -7.196 -8.687 1.00 0.00 C ATOM 157 O PRO A 12 -0.396 -7.329 -9.776 1.00 0.00 O ATOM 158 CB PRO A 12 -3.385 -6.870 -8.289 1.00 0.00 C ATOM 159 CG PRO A 12 -4.069 -6.808 -9.676 1.00 0.00 C ATOM 160 CD PRO A 12 -3.402 -5.647 -10.438 1.00 0.00 C ATOM 0 HA PRO A 12 -1.730 -5.620 -7.557 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.256 -7.903 -7.965 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.993 -6.372 -7.533 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.944 -7.748 -10.213 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.141 -6.640 -9.573 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.111 -5.946 -11.445 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.078 -4.798 -10.541 1.00 0.00 H new ATOM 168 N LYS A 13 -0.550 -7.911 -7.659 1.00 0.00 N ATOM 169 CA LYS A 13 0.530 -8.928 -7.783 1.00 0.00 C ATOM 170 C LYS A 13 -0.041 -10.311 -7.450 1.00 0.00 C ATOM 171 O LYS A 13 -0.926 -10.424 -6.627 1.00 0.00 O ATOM 172 CB LYS A 13 1.635 -8.590 -6.782 1.00 0.00 C ATOM 173 CG LYS A 13 2.960 -8.378 -7.518 1.00 0.00 C ATOM 174 CD LYS A 13 4.120 -8.559 -6.537 1.00 0.00 C ATOM 175 CE LYS A 13 4.769 -9.926 -6.757 1.00 0.00 C ATOM 176 NZ LYS A 13 6.248 -9.802 -6.620 1.00 0.00 N ATOM 0 H LYS A 13 -0.959 -7.832 -6.728 1.00 0.00 H new ATOM 0 HA LYS A 13 0.928 -8.930 -8.798 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.371 -7.691 -6.226 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.738 -9.396 -6.055 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.050 -9.088 -8.340 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.991 -7.380 -7.955 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.857 -7.768 -6.679 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.759 -8.477 -5.512 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.385 -10.644 -6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.515 -10.306 -7.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.690 -10.732 -6.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.607 -9.130 -7.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.481 -9.458 -5.667 1.00 0.00 H new ATOM 190 N PRO A 14 0.485 -11.325 -8.093 1.00 0.00 N ATOM 191 CA PRO A 14 0.043 -12.716 -7.872 1.00 0.00 C ATOM 192 C PRO A 14 0.653 -13.275 -6.582 1.00 0.00 C ATOM 193 O PRO A 14 0.614 -14.460 -6.322 1.00 0.00 O ATOM 194 CB PRO A 14 0.570 -13.458 -9.101 1.00 0.00 C ATOM 195 CG PRO A 14 1.736 -12.609 -9.657 1.00 0.00 C ATOM 196 CD PRO A 14 1.548 -11.182 -9.113 1.00 0.00 C ATOM 0 HA PRO A 14 -1.037 -12.812 -7.756 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.911 -14.458 -8.834 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.214 -13.577 -9.848 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.696 -13.019 -9.343 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.730 -12.611 -10.747 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.470 -10.796 -8.678 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.254 -10.490 -9.902 1.00 0.00 H new ATOM 204 N ALA A 15 1.206 -12.417 -5.775 1.00 0.00 N ATOM 205 CA ALA A 15 1.819 -12.861 -4.494 1.00 0.00 C ATOM 206 C ALA A 15 2.220 -11.622 -3.692 1.00 0.00 C ATOM 207 O ALA A 15 3.129 -10.903 -4.059 1.00 0.00 O ATOM 208 CB ALA A 15 3.060 -13.711 -4.783 1.00 0.00 C ATOM 0 H ALA A 15 1.260 -11.414 -5.950 1.00 0.00 H new ATOM 0 HA ALA A 15 1.106 -13.459 -3.927 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.506 -14.034 -3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.774 -14.585 -5.369 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.784 -13.119 -5.344 1.00 0.00 H new ATOM 214 N CYS A 16 1.545 -11.355 -2.606 1.00 0.00 N ATOM 215 CA CYS A 16 1.890 -10.152 -1.800 1.00 0.00 C ATOM 216 C CYS A 16 3.117 -10.447 -0.943 1.00 0.00 C ATOM 217 O CYS A 16 3.175 -11.443 -0.249 1.00 0.00 O ATOM 218 CB CYS A 16 0.713 -9.776 -0.892 1.00 0.00 C ATOM 219 SG CYS A 16 -0.601 -9.040 -1.891 1.00 0.00 S ATOM 0 H CYS A 16 0.773 -11.916 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 16 2.104 -9.321 -2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.341 -10.660 -0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.040 -9.073 -0.126 1.00 0.00 H new ATOM 224 N THR A 17 4.098 -9.585 -0.984 1.00 0.00 N ATOM 225 CA THR A 17 5.322 -9.810 -0.169 1.00 0.00 C ATOM 226 C THR A 17 4.906 -10.285 1.222 1.00 0.00 C ATOM 227 O THR A 17 3.783 -10.092 1.640 1.00 0.00 O ATOM 228 CB THR A 17 6.105 -8.501 -0.048 1.00 0.00 C ATOM 229 OG1 THR A 17 5.247 -7.482 0.444 1.00 0.00 O ATOM 230 CG2 THR A 17 6.644 -8.096 -1.422 1.00 0.00 C ATOM 0 H THR A 17 4.102 -8.735 -1.548 1.00 0.00 H new ATOM 0 HA THR A 17 5.952 -10.561 -0.646 1.00 0.00 H new ATOM 0 HB THR A 17 6.939 -8.639 0.640 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.771 -6.835 0.961 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.201 -7.163 -1.334 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.303 -8.878 -1.799 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.812 -7.958 -2.113 1.00 0.00 H new ATOM 238 N LEU A 18 5.793 -10.909 1.942 1.00 0.00 N ATOM 239 CA LEU A 18 5.424 -11.391 3.299 1.00 0.00 C ATOM 240 C LEU A 18 5.731 -10.301 4.326 1.00 0.00 C ATOM 241 O LEU A 18 5.087 -10.204 5.351 1.00 0.00 O ATOM 242 CB LEU A 18 6.222 -12.653 3.633 1.00 0.00 C ATOM 243 CG LEU A 18 5.896 -13.753 2.620 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.130 -14.039 1.762 1.00 0.00 C ATOM 245 CD2 LEU A 18 5.487 -15.025 3.365 1.00 0.00 C ATOM 0 H LEU A 18 6.751 -11.105 1.652 1.00 0.00 H new ATOM 0 HA LEU A 18 4.359 -11.624 3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.290 -12.435 3.616 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.982 -12.991 4.641 1.00 0.00 H new ATOM 0 HG LEU A 18 5.077 -13.427 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.898 -14.822 1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.423 -13.133 1.232 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.950 -14.366 2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.254 -15.810 2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.307 -15.351 4.005 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.608 -14.822 3.977 1.00 0.00 H new ATOM 257 N GLU A 19 6.708 -9.477 4.058 1.00 0.00 N ATOM 258 CA GLU A 19 7.046 -8.392 5.020 1.00 0.00 C ATOM 259 C GLU A 19 5.753 -7.728 5.493 1.00 0.00 C ATOM 260 O GLU A 19 4.956 -7.268 4.701 1.00 0.00 O ATOM 261 CB GLU A 19 7.928 -7.352 4.330 1.00 0.00 C ATOM 262 CG GLU A 19 9.316 -7.946 4.081 1.00 0.00 C ATOM 263 CD GLU A 19 9.669 -7.813 2.599 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.918 -6.699 2.166 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.685 -8.827 1.921 1.00 0.00 O ATOM 0 H GLU A 19 7.284 -9.509 3.217 1.00 0.00 H new ATOM 0 HA GLU A 19 7.582 -8.810 5.872 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.477 -7.046 3.386 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.009 -6.459 4.950 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.058 -7.431 4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.333 -8.995 4.377 1.00 0.00 H new ATOM 272 N TYR A 20 5.534 -7.681 6.778 1.00 0.00 N ATOM 273 CA TYR A 20 4.285 -7.053 7.288 1.00 0.00 C ATOM 274 C TYR A 20 4.463 -5.536 7.358 1.00 0.00 C ATOM 275 O TYR A 20 4.829 -4.990 8.380 1.00 0.00 O ATOM 276 CB TYR A 20 3.963 -7.596 8.683 1.00 0.00 C ATOM 277 CG TYR A 20 2.611 -7.084 9.124 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.549 -7.029 8.210 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.417 -6.664 10.446 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.297 -6.555 8.618 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.162 -6.190 10.853 1.00 0.00 C ATOM 282 CZ TYR A 20 0.103 -6.135 9.938 1.00 0.00 C ATOM 283 OH TYR A 20 -1.133 -5.670 10.339 1.00 0.00 O ATOM 0 H TYR A 20 6.162 -8.048 7.493 1.00 0.00 H new ATOM 0 HA TYR A 20 3.464 -7.290 6.612 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.964 -8.686 8.670 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.730 -7.285 9.392 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.697 -7.353 7.190 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.234 -6.705 11.151 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.520 -6.513 7.913 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.012 -5.867 11.873 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.097 -5.420 11.286 1.00 0.00 H new ATOM 293 N ARG A 21 4.197 -4.853 6.280 1.00 0.00 N ATOM 294 CA ARG A 21 4.335 -3.369 6.277 1.00 0.00 C ATOM 295 C ARG A 21 2.937 -2.752 6.189 1.00 0.00 C ATOM 296 O ARG A 21 2.464 -2.440 5.115 1.00 0.00 O ATOM 297 CB ARG A 21 5.165 -2.932 5.069 1.00 0.00 C ATOM 298 CG ARG A 21 6.376 -3.856 4.918 1.00 0.00 C ATOM 299 CD ARG A 21 7.631 -3.020 4.663 1.00 0.00 C ATOM 300 NE ARG A 21 8.449 -2.961 5.907 1.00 0.00 N ATOM 301 CZ ARG A 21 8.871 -1.811 6.358 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.025 -0.836 6.552 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.139 -1.637 6.613 1.00 0.00 N ATOM 0 H ARG A 21 3.889 -5.260 5.397 1.00 0.00 H new ATOM 0 HA ARG A 21 4.834 -3.038 7.188 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.556 -2.963 4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.495 -1.901 5.195 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.503 -4.456 5.819 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.216 -4.550 4.093 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.214 -3.457 3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.353 -2.014 4.349 1.00 0.00 H new ATOM 0 HE ARG A 21 8.679 -3.820 6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.034 -0.973 6.351 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.355 0.063 6.904 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.799 -2.399 6.460 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.470 -0.739 6.965 1.00 0.00 H new ATOM 317 N PRO A 22 2.313 -2.602 7.329 1.00 0.00 N ATOM 318 CA PRO A 22 0.955 -2.046 7.415 1.00 0.00 C ATOM 319 C PRO A 22 0.938 -0.584 7.017 1.00 0.00 C ATOM 320 O PRO A 22 1.402 0.261 7.745 1.00 0.00 O ATOM 321 CB PRO A 22 0.575 -2.226 8.892 1.00 0.00 C ATOM 322 CG PRO A 22 1.906 -2.387 9.659 1.00 0.00 C ATOM 323 CD PRO A 22 2.920 -2.930 8.636 1.00 0.00 C ATOM 0 HA PRO A 22 0.255 -2.540 6.741 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.016 -1.365 9.258 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.061 -3.101 9.027 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.238 -1.433 10.069 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.793 -3.073 10.498 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.897 -2.460 8.753 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.067 -4.004 8.750 1.00 0.00 H new ATOM 331 N LEU A 23 0.413 -0.268 5.865 1.00 0.00 N ATOM 332 CA LEU A 23 0.383 1.156 5.462 1.00 0.00 C ATOM 333 C LEU A 23 -1.035 1.686 5.624 1.00 0.00 C ATOM 334 O LEU A 23 -1.971 1.173 5.043 1.00 0.00 O ATOM 335 CB LEU A 23 0.822 1.288 4.007 1.00 0.00 C ATOM 336 CG LEU A 23 1.921 0.269 3.713 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.926 -0.037 2.225 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.280 0.842 4.119 1.00 0.00 C ATOM 0 H LEU A 23 0.011 -0.926 5.198 1.00 0.00 H new ATOM 0 HA LEU A 23 1.063 1.732 6.090 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.027 1.125 3.343 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.186 2.297 3.816 1.00 0.00 H new ATOM 0 HG LEU A 23 1.734 -0.643 4.279 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.708 -0.764 2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.958 -0.446 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.115 0.879 1.666 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.061 0.111 3.907 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.474 1.754 3.554 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.275 1.069 5.185 1.00 0.00 H new ATOM 350 N CYS A 24 -1.206 2.719 6.400 1.00 0.00 N ATOM 351 CA CYS A 24 -2.568 3.285 6.578 1.00 0.00 C ATOM 352 C CYS A 24 -2.873 4.101 5.339 1.00 0.00 C ATOM 353 O CYS A 24 -2.188 5.055 5.043 1.00 0.00 O ATOM 354 CB CYS A 24 -2.588 4.208 7.805 1.00 0.00 C ATOM 355 SG CYS A 24 -3.977 5.375 7.705 1.00 0.00 S ATOM 0 H CYS A 24 -0.464 3.193 6.916 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.302 2.492 6.723 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.672 3.612 8.714 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.649 4.757 7.869 1.00 0.00 H new ATOM 360 N GLY A 25 -3.882 3.758 4.603 1.00 0.00 N ATOM 361 CA GLY A 25 -4.165 4.568 3.405 1.00 0.00 C ATOM 362 C GLY A 25 -4.449 5.992 3.879 1.00 0.00 C ATOM 363 O GLY A 25 -4.131 6.347 4.993 1.00 0.00 O ATOM 0 H GLY A 25 -4.508 2.971 4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.317 4.552 2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.020 4.166 2.862 1.00 0.00 H new ATOM 367 N SER A 26 -5.064 6.802 3.067 1.00 0.00 N ATOM 368 CA SER A 26 -5.374 8.188 3.518 1.00 0.00 C ATOM 369 C SER A 26 -6.760 8.198 4.170 1.00 0.00 C ATOM 370 O SER A 26 -7.158 9.163 4.793 1.00 0.00 O ATOM 371 CB SER A 26 -5.373 9.136 2.318 1.00 0.00 C ATOM 372 OG SER A 26 -6.013 8.503 1.218 1.00 0.00 O ATOM 0 H SER A 26 -5.364 6.570 2.120 1.00 0.00 H new ATOM 0 HA SER A 26 -4.621 8.517 4.234 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.890 10.062 2.571 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.350 9.404 2.053 1.00 0.00 H new ATOM 0 HG SER A 26 -5.381 7.900 0.774 1.00 0.00 H new ATOM 378 N ASP A 27 -7.499 7.130 4.029 1.00 0.00 N ATOM 379 CA ASP A 27 -8.860 7.074 4.635 1.00 0.00 C ATOM 380 C ASP A 27 -8.829 6.202 5.892 1.00 0.00 C ATOM 381 O ASP A 27 -9.843 5.698 6.332 1.00 0.00 O ATOM 382 CB ASP A 27 -9.840 6.474 3.626 1.00 0.00 C ATOM 383 CG ASP A 27 -9.516 4.992 3.418 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.385 4.697 3.070 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.405 4.179 3.610 1.00 0.00 O ATOM 0 H ASP A 27 -7.218 6.293 3.519 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.179 8.082 4.902 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.863 6.587 3.985 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.775 7.008 2.678 1.00 0.00 H new ATOM 390 N ASN A 28 -7.677 6.023 6.478 1.00 0.00 N ATOM 391 CA ASN A 28 -7.590 5.187 7.710 1.00 0.00 C ATOM 392 C ASN A 28 -7.804 3.713 7.354 1.00 0.00 C ATOM 393 O ASN A 28 -8.266 2.933 8.163 1.00 0.00 O ATOM 394 CB ASN A 28 -8.665 5.632 8.707 1.00 0.00 C ATOM 395 CG ASN A 28 -8.675 7.160 8.810 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.966 7.844 7.850 1.00 0.00 O ATOM 397 ND2 ASN A 28 -8.373 7.728 9.946 1.00 0.00 N ATOM 0 H ASN A 28 -6.793 6.419 6.158 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.604 5.309 8.157 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.643 5.273 8.386 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.470 5.193 9.686 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.382 8.745 10.026 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.128 7.155 10.754 1.00 0.00 H new ATOM 404 N LYS A 29 -7.468 3.323 6.154 1.00 0.00 N ATOM 405 CA LYS A 29 -7.649 1.896 5.757 1.00 0.00 C ATOM 406 C LYS A 29 -6.308 1.169 5.860 1.00 0.00 C ATOM 407 O LYS A 29 -5.504 1.198 4.951 1.00 0.00 O ATOM 408 CB LYS A 29 -8.159 1.824 4.316 1.00 0.00 C ATOM 409 CG LYS A 29 -9.200 0.711 4.204 1.00 0.00 C ATOM 410 CD LYS A 29 -8.505 -0.605 3.847 1.00 0.00 C ATOM 411 CE LYS A 29 -8.848 -1.661 4.899 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.100 -2.368 4.504 1.00 0.00 N ATOM 0 H LYS A 29 -7.077 3.929 5.433 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.374 1.423 6.420 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.598 2.779 4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.331 1.633 3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.738 0.606 5.146 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.937 0.964 3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.824 -0.941 2.860 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.426 -0.459 3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.029 -2.374 4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.976 -1.190 5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.334 -3.086 5.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.879 -1.682 4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.962 -2.829 3.582 1.00 0.00 H new ATOM 426 N THR A 30 -6.057 0.526 6.966 1.00 0.00 N ATOM 427 CA THR A 30 -4.761 -0.192 7.132 1.00 0.00 C ATOM 428 C THR A 30 -4.641 -1.315 6.100 1.00 0.00 C ATOM 429 O THR A 30 -5.553 -2.093 5.898 1.00 0.00 O ATOM 430 CB THR A 30 -4.681 -0.792 8.539 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.508 0.251 9.488 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.496 -1.759 8.617 1.00 0.00 C ATOM 0 H THR A 30 -6.692 0.466 7.762 1.00 0.00 H new ATOM 0 HA THR A 30 -3.947 0.518 6.986 1.00 0.00 H new ATOM 0 HB THR A 30 -5.602 -1.332 8.757 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.458 -0.131 10.389 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.440 -2.186 9.619 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.631 -2.559 7.889 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.573 -1.222 8.399 1.00 0.00 H new ATOM 440 N TYR A 31 -3.507 -1.415 5.468 1.00 0.00 N ATOM 441 CA TYR A 31 -3.288 -2.495 4.467 1.00 0.00 C ATOM 442 C TYR A 31 -2.260 -3.462 5.046 1.00 0.00 C ATOM 443 O TYR A 31 -1.203 -3.050 5.482 1.00 0.00 O ATOM 444 CB TYR A 31 -2.783 -1.874 3.166 1.00 0.00 C ATOM 445 CG TYR A 31 -3.933 -1.162 2.494 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.302 0.122 2.916 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.639 -1.788 1.460 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.372 0.780 2.301 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.709 -1.128 0.844 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.076 0.155 1.265 1.00 0.00 C ATOM 451 OH TYR A 31 -7.131 0.805 0.659 1.00 0.00 O ATOM 0 H TYR A 31 -2.714 -0.788 5.603 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.212 -3.032 4.251 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.972 -1.174 3.370 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.380 -2.646 2.510 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.760 0.604 3.716 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.358 -2.780 1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.655 1.770 2.625 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.251 -1.609 0.044 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.980 1.773 0.689 1.00 0.00 H new ATOM 461 N GLY A 32 -2.583 -4.735 5.082 1.00 0.00 N ATOM 462 CA GLY A 32 -1.655 -5.747 5.673 1.00 0.00 C ATOM 463 C GLY A 32 -0.207 -5.354 5.416 1.00 0.00 C ATOM 464 O GLY A 32 0.550 -5.103 6.332 1.00 0.00 O ATOM 0 H GLY A 32 -3.458 -5.116 4.723 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.831 -5.829 6.746 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.854 -6.728 5.242 1.00 0.00 H new ATOM 468 N ASN A 33 0.184 -5.278 4.179 1.00 0.00 N ATOM 469 CA ASN A 33 1.583 -4.875 3.882 1.00 0.00 C ATOM 470 C ASN A 33 1.610 -3.977 2.655 1.00 0.00 C ATOM 471 O ASN A 33 0.616 -3.398 2.267 1.00 0.00 O ATOM 472 CB ASN A 33 2.474 -6.101 3.651 1.00 0.00 C ATOM 473 CG ASN A 33 1.985 -6.909 2.451 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.053 -6.522 1.777 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.591 -8.029 2.157 1.00 0.00 N ATOM 0 H ASN A 33 -0.399 -5.476 3.366 1.00 0.00 H new ATOM 0 HA ASN A 33 1.972 -4.330 4.742 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.503 -5.782 3.485 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.474 -6.729 4.542 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.281 -8.582 1.358 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.374 -8.350 2.727 1.00 0.00 H new ATOM 482 N LYS A 34 2.752 -3.838 2.064 1.00 0.00 N ATOM 483 CA LYS A 34 2.893 -2.965 0.886 1.00 0.00 C ATOM 484 C LYS A 34 2.101 -3.514 -0.304 1.00 0.00 C ATOM 485 O LYS A 34 1.613 -2.765 -1.121 1.00 0.00 O ATOM 486 CB LYS A 34 4.375 -2.908 0.544 1.00 0.00 C ATOM 487 CG LYS A 34 4.789 -4.191 -0.186 1.00 0.00 C ATOM 488 CD LYS A 34 6.272 -4.111 -0.553 1.00 0.00 C ATOM 489 CE LYS A 34 6.410 -3.834 -2.051 1.00 0.00 C ATOM 490 NZ LYS A 34 6.557 -2.367 -2.272 1.00 0.00 N ATOM 0 H LYS A 34 3.611 -4.304 2.356 1.00 0.00 H new ATOM 0 HA LYS A 34 2.501 -1.972 1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.580 -2.040 -0.083 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.963 -2.790 1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.606 -5.058 0.448 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.187 -4.321 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.758 -3.322 0.020 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.772 -5.045 -0.297 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.276 -4.362 -2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.535 -4.207 -2.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.685 -2.180 -3.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.703 -1.878 -1.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.385 -2.018 -1.749 1.00 0.00 H new ATOM 504 N CYS A 35 1.978 -4.805 -0.427 1.00 0.00 N ATOM 505 CA CYS A 35 1.220 -5.358 -1.580 1.00 0.00 C ATOM 506 C CYS A 35 -0.272 -5.106 -1.374 1.00 0.00 C ATOM 507 O CYS A 35 -1.028 -5.012 -2.317 1.00 0.00 O ATOM 508 CB CYS A 35 1.478 -6.859 -1.697 1.00 0.00 C ATOM 509 SG CYS A 35 0.340 -7.575 -2.911 1.00 0.00 S ATOM 0 H CYS A 35 2.366 -5.496 0.215 1.00 0.00 H new ATOM 0 HA CYS A 35 1.548 -4.868 -2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.510 -7.039 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.342 -7.339 -0.728 1.00 0.00 H new ATOM 514 N ASN A 36 -0.701 -4.993 -0.149 1.00 0.00 N ATOM 515 CA ASN A 36 -2.144 -4.735 0.108 1.00 0.00 C ATOM 516 C ASN A 36 -2.417 -3.242 -0.108 1.00 0.00 C ATOM 517 O ASN A 36 -3.393 -2.862 -0.724 1.00 0.00 O ATOM 518 CB ASN A 36 -2.489 -5.124 1.547 1.00 0.00 C ATOM 519 CG ASN A 36 -2.813 -6.621 1.610 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.963 -7.000 1.699 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.840 -7.494 1.570 1.00 0.00 N ATOM 0 H ASN A 36 -0.116 -5.068 0.684 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.757 -5.327 -0.571 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.653 -4.894 2.207 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.341 -4.542 1.898 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.048 -8.492 1.614 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.873 -7.177 1.495 1.00 0.00 H new ATOM 528 N PHE A 37 -1.545 -2.395 0.378 1.00 0.00 N ATOM 529 CA PHE A 37 -1.735 -0.928 0.183 1.00 0.00 C ATOM 530 C PHE A 37 -1.618 -0.611 -1.284 1.00 0.00 C ATOM 531 O PHE A 37 -2.288 0.244 -1.830 1.00 0.00 O ATOM 532 CB PHE A 37 -0.615 -0.152 0.873 1.00 0.00 C ATOM 533 CG PHE A 37 -0.888 1.312 0.699 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.111 1.872 1.058 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.089 2.090 0.096 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.356 3.228 0.811 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.140 3.443 -0.149 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.368 4.017 0.205 1.00 0.00 C ATOM 0 H PHE A 37 -0.710 -2.657 0.901 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.708 -0.654 0.590 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.571 -0.408 1.932 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.351 -0.413 0.441 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.869 1.262 1.526 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.032 1.645 -0.185 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.304 3.666 1.087 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.627 4.047 -0.610 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.553 5.063 0.012 1.00 0.00 H new ATOM 548 N CYS A 38 -0.727 -1.288 -1.899 1.00 0.00 N ATOM 549 CA CYS A 38 -0.465 -1.052 -3.340 1.00 0.00 C ATOM 550 C CYS A 38 -1.632 -1.574 -4.160 1.00 0.00 C ATOM 551 O CYS A 38 -2.100 -0.917 -5.057 1.00 0.00 O ATOM 552 CB CYS A 38 0.817 -1.765 -3.759 1.00 0.00 C ATOM 553 SG CYS A 38 2.242 -0.724 -3.362 1.00 0.00 S ATOM 0 H CYS A 38 -0.151 -2.012 -1.469 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.350 0.018 -3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.898 -2.723 -3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.795 -1.978 -4.828 1.00 0.00 H new ATOM 558 N ASN A 39 -2.117 -2.741 -3.857 1.00 0.00 N ATOM 559 CA ASN A 39 -3.270 -3.266 -4.631 1.00 0.00 C ATOM 560 C ASN A 39 -4.344 -2.186 -4.645 1.00 0.00 C ATOM 561 O ASN A 39 -4.856 -1.821 -5.680 1.00 0.00 O ATOM 562 CB ASN A 39 -3.819 -4.529 -3.962 1.00 0.00 C ATOM 563 CG ASN A 39 -2.991 -5.741 -4.393 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.399 -5.738 -5.454 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.927 -6.786 -3.614 1.00 0.00 N ATOM 0 H ASN A 39 -1.770 -3.349 -3.115 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.963 -3.520 -5.646 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.787 -4.421 -2.878 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.864 -4.673 -4.237 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.380 -7.600 -3.896 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.424 -6.789 -2.723 1.00 0.00 H new ATOM 572 N ALA A 40 -4.670 -1.666 -3.491 1.00 0.00 N ATOM 573 CA ALA A 40 -5.701 -0.594 -3.398 1.00 0.00 C ATOM 574 C ALA A 40 -5.286 0.605 -4.260 1.00 0.00 C ATOM 575 O ALA A 40 -6.111 1.300 -4.816 1.00 0.00 O ATOM 576 CB ALA A 40 -5.816 -0.146 -1.943 1.00 0.00 C ATOM 0 H ALA A 40 -4.260 -1.943 -2.599 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.658 -0.978 -3.752 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.568 0.639 -1.862 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.108 -0.994 -1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.854 0.237 -1.603 1.00 0.00 H new ATOM 582 N VAL A 41 -4.011 0.860 -4.362 1.00 0.00 N ATOM 583 CA VAL A 41 -3.542 2.020 -5.175 1.00 0.00 C ATOM 584 C VAL A 41 -3.750 1.736 -6.665 1.00 0.00 C ATOM 585 O VAL A 41 -4.062 2.620 -7.437 1.00 0.00 O ATOM 586 CB VAL A 41 -2.051 2.248 -4.919 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.526 3.328 -5.868 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.840 2.697 -3.471 1.00 0.00 C ATOM 0 H VAL A 41 -3.272 0.315 -3.917 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.112 2.905 -4.891 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.511 1.318 -5.093 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.464 3.489 -5.684 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.671 3.008 -6.900 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.069 4.258 -5.697 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.777 2.859 -3.291 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.383 3.626 -3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.209 1.927 -2.794 1.00 0.00 H new ATOM 598 N VAL A 42 -3.550 0.517 -7.078 1.00 0.00 N ATOM 599 CA VAL A 42 -3.698 0.176 -8.510 1.00 0.00 C ATOM 600 C VAL A 42 -5.139 -0.249 -8.831 1.00 0.00 C ATOM 601 O VAL A 42 -5.516 -0.352 -9.981 1.00 0.00 O ATOM 602 CB VAL A 42 -2.729 -0.964 -8.821 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.024 -2.163 -7.919 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.887 -1.373 -10.273 1.00 0.00 C ATOM 0 H VAL A 42 -3.288 -0.262 -6.475 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.473 1.049 -9.122 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.708 -0.627 -8.641 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.328 -2.970 -8.148 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.909 -1.870 -6.875 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.045 -2.504 -8.090 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.197 -2.186 -10.499 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.910 -1.706 -10.448 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.667 -0.521 -10.917 1.00 0.00 H new ATOM 614 N GLU A 43 -5.956 -0.485 -7.838 1.00 0.00 N ATOM 615 CA GLU A 43 -7.356 -0.880 -8.108 1.00 0.00 C ATOM 616 C GLU A 43 -8.226 0.375 -8.137 1.00 0.00 C ATOM 617 O GLU A 43 -9.363 0.350 -8.567 1.00 0.00 O ATOM 618 CB GLU A 43 -7.849 -1.809 -6.999 1.00 0.00 C ATOM 619 CG GLU A 43 -7.471 -1.263 -5.646 1.00 0.00 C ATOM 620 CD GLU A 43 -8.734 -1.069 -4.808 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.714 -1.743 -5.083 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.702 -0.251 -3.902 1.00 0.00 O ATOM 0 H GLU A 43 -5.706 -0.419 -6.851 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.414 -1.398 -9.065 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.931 -1.920 -7.064 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.419 -2.802 -7.130 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.789 -1.948 -5.143 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.946 -0.314 -5.758 1.00 0.00 H new ATOM 629 N SER A 44 -7.702 1.472 -7.660 1.00 0.00 N ATOM 630 CA SER A 44 -8.496 2.732 -7.637 1.00 0.00 C ATOM 631 C SER A 44 -7.976 3.696 -8.703 1.00 0.00 C ATOM 632 O SER A 44 -8.190 4.890 -8.627 1.00 0.00 O ATOM 633 CB SER A 44 -8.362 3.381 -6.258 1.00 0.00 C ATOM 634 OG SER A 44 -7.290 4.314 -6.281 1.00 0.00 O ATOM 0 H SER A 44 -6.757 1.549 -7.285 1.00 0.00 H new ATOM 0 HA SER A 44 -9.542 2.504 -7.842 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.291 3.883 -5.988 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.180 2.619 -5.501 1.00 0.00 H new ATOM 0 HG SER A 44 -6.494 3.908 -5.878 1.00 0.00 H new ATOM 640 N ASN A 45 -7.290 3.196 -9.692 1.00 0.00 N ATOM 641 CA ASN A 45 -6.756 4.099 -10.748 1.00 0.00 C ATOM 642 C ASN A 45 -5.594 4.908 -10.165 1.00 0.00 C ATOM 643 O ASN A 45 -5.138 5.871 -10.749 1.00 0.00 O ATOM 644 CB ASN A 45 -7.859 5.055 -11.210 1.00 0.00 C ATOM 645 CG ASN A 45 -8.041 4.935 -12.724 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.174 5.314 -13.484 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.144 4.422 -13.195 1.00 0.00 N ATOM 0 H ASN A 45 -7.077 2.206 -9.815 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.411 3.510 -11.598 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.794 4.820 -10.701 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.600 6.080 -10.945 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.278 4.339 -14.203 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.872 4.104 -12.556 1.00 0.00 H new ATOM 654 N GLY A 46 -5.120 4.521 -9.012 1.00 0.00 N ATOM 655 CA GLY A 46 -3.994 5.254 -8.371 1.00 0.00 C ATOM 656 C GLY A 46 -4.498 6.580 -7.802 1.00 0.00 C ATOM 657 O GLY A 46 -3.733 7.492 -7.558 1.00 0.00 O ATOM 0 H GLY A 46 -5.469 3.721 -8.483 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.559 4.648 -7.576 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.205 5.437 -9.100 1.00 0.00 H new ATOM 661 N THR A 47 -5.776 6.690 -7.575 1.00 0.00 N ATOM 662 CA THR A 47 -6.326 7.949 -7.005 1.00 0.00 C ATOM 663 C THR A 47 -6.277 7.865 -5.477 1.00 0.00 C ATOM 664 O THR A 47 -6.552 8.822 -4.780 1.00 0.00 O ATOM 665 CB THR A 47 -7.775 8.130 -7.471 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.189 9.466 -7.219 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.687 7.160 -6.716 1.00 0.00 C ATOM 0 H THR A 47 -6.465 5.961 -7.760 1.00 0.00 H new ATOM 0 HA THR A 47 -5.735 8.800 -7.343 1.00 0.00 H new ATOM 0 HB THR A 47 -7.839 7.924 -8.539 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.870 9.746 -6.336 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.716 7.293 -7.051 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.371 6.136 -6.912 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.625 7.360 -5.646 1.00 0.00 H new ATOM 675 N LEU A 48 -5.931 6.719 -4.952 1.00 0.00 N ATOM 676 CA LEU A 48 -5.865 6.553 -3.485 1.00 0.00 C ATOM 677 C LEU A 48 -4.527 7.077 -2.965 1.00 0.00 C ATOM 678 O LEU A 48 -3.474 6.734 -3.463 1.00 0.00 O ATOM 679 CB LEU A 48 -6.001 5.053 -3.171 1.00 0.00 C ATOM 680 CG LEU A 48 -5.353 4.705 -1.823 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.342 4.995 -0.705 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.984 3.222 -1.803 1.00 0.00 C ATOM 0 H LEU A 48 -5.690 5.886 -5.490 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.665 7.113 -3.002 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.055 4.777 -3.152 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.533 4.469 -3.964 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.453 5.304 -1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.888 4.750 0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.609 6.052 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.239 4.392 -0.847 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.524 2.974 -0.846 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.883 2.621 -1.939 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.281 3.011 -2.609 1.00 0.00 H new ATOM 694 N THR A 49 -4.566 7.859 -1.931 1.00 0.00 N ATOM 695 CA THR A 49 -3.310 8.362 -1.324 1.00 0.00 C ATOM 696 C THR A 49 -3.256 7.780 0.085 1.00 0.00 C ATOM 697 O THR A 49 -4.223 7.211 0.548 1.00 0.00 O ATOM 698 CB THR A 49 -3.321 9.895 -1.271 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.861 10.321 -0.029 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.174 10.445 -2.416 1.00 0.00 C ATOM 0 H THR A 49 -5.422 8.175 -1.475 1.00 0.00 H new ATOM 0 HA THR A 49 -2.439 8.065 -1.908 1.00 0.00 H new ATOM 0 HB THR A 49 -2.302 10.267 -1.372 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.139 10.411 0.628 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.179 11.534 -2.375 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.757 10.120 -3.369 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.194 10.073 -2.321 1.00 0.00 H new ATOM 708 N LEU A 50 -2.159 7.865 0.776 1.00 0.00 N ATOM 709 CA LEU A 50 -2.137 7.262 2.123 1.00 0.00 C ATOM 710 C LEU A 50 -2.112 8.357 3.198 1.00 0.00 C ATOM 711 O LEU A 50 -2.228 9.528 2.898 1.00 0.00 O ATOM 712 CB LEU A 50 -0.941 6.294 2.188 1.00 0.00 C ATOM 713 CG LEU A 50 0.221 6.806 3.043 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.613 5.690 3.998 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.413 7.132 2.139 1.00 0.00 C ATOM 0 H LEU A 50 -1.296 8.316 0.472 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.042 6.688 2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.280 5.338 2.587 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.581 6.107 1.176 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.070 7.703 3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.441 6.021 4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.239 5.434 4.628 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.918 4.813 3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.241 7.497 2.746 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.722 6.233 1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.125 7.899 1.420 1.00 0.00 H new ATOM 727 N SER A 51 -1.977 7.992 4.448 1.00 0.00 N ATOM 728 CA SER A 51 -1.964 9.015 5.520 1.00 0.00 C ATOM 729 C SER A 51 -0.689 8.858 6.346 1.00 0.00 C ATOM 730 O SER A 51 -0.167 9.817 6.879 1.00 0.00 O ATOM 731 CB SER A 51 -3.183 8.838 6.437 1.00 0.00 C ATOM 732 OG SER A 51 -4.003 9.997 6.366 1.00 0.00 O ATOM 0 H SER A 51 -1.876 7.028 4.766 1.00 0.00 H new ATOM 0 HA SER A 51 -1.999 10.006 5.068 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.752 7.958 6.137 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.858 8.672 7.464 1.00 0.00 H new ATOM 0 HG SER A 51 -4.782 9.883 6.950 1.00 0.00 H new ATOM 738 N HIS A 52 -0.177 7.658 6.459 1.00 0.00 N ATOM 739 CA HIS A 52 1.068 7.473 7.259 1.00 0.00 C ATOM 740 C HIS A 52 1.492 6.000 7.266 1.00 0.00 C ATOM 741 O HIS A 52 0.689 5.105 7.461 1.00 0.00 O ATOM 742 CB HIS A 52 0.822 7.937 8.697 1.00 0.00 C ATOM 743 CG HIS A 52 -0.054 6.940 9.407 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.387 6.224 10.508 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.344 6.527 9.183 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.622 5.426 10.904 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.700 5.572 10.130 1.00 0.00 N ATOM 0 H HIS A 52 -0.561 6.812 6.039 1.00 0.00 H new ATOM 0 HA HIS A 52 1.865 8.064 6.808 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.771 8.042 9.223 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.347 8.918 8.697 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.985 6.888 8.392 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.566 4.750 11.745 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.593 5.087 10.215 1.00 0.00 H new ATOM 755 N PHE A 53 2.756 5.750 7.063 1.00 0.00 N ATOM 756 CA PHE A 53 3.258 4.348 7.064 1.00 0.00 C ATOM 757 C PHE A 53 2.973 3.698 8.423 1.00 0.00 C ATOM 758 O PHE A 53 3.386 4.187 9.455 1.00 0.00 O ATOM 759 CB PHE A 53 4.769 4.350 6.826 1.00 0.00 C ATOM 760 CG PHE A 53 5.059 4.595 5.366 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.066 5.901 4.865 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.331 3.517 4.517 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.344 6.129 3.514 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.611 3.745 3.166 1.00 0.00 C ATOM 765 CZ PHE A 53 5.616 5.052 2.663 1.00 0.00 C ATOM 0 H PHE A 53 3.467 6.462 6.895 1.00 0.00 H new ATOM 0 HA PHE A 53 2.756 3.788 6.275 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.241 5.122 7.434 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.196 3.396 7.135 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.857 6.733 5.521 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.325 2.509 4.905 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.349 7.137 3.127 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.823 2.913 2.511 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.830 5.229 1.619 1.00 0.00 H new ATOM 775 N GLY A 54 2.277 2.598 8.425 1.00 0.00 N ATOM 776 CA GLY A 54 1.964 1.906 9.693 1.00 0.00 C ATOM 777 C GLY A 54 0.486 1.540 9.701 1.00 0.00 C ATOM 778 O GLY A 54 -0.241 1.805 8.765 1.00 0.00 O ATOM 0 H GLY A 54 1.909 2.147 7.588 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.575 1.009 9.794 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.198 2.549 10.541 1.00 0.00 H new ATOM 782 N LYS A 55 0.040 0.955 10.760 1.00 0.00 N ATOM 783 CA LYS A 55 -1.401 0.585 10.856 1.00 0.00 C ATOM 784 C LYS A 55 -2.170 1.762 11.454 1.00 0.00 C ATOM 785 O LYS A 55 -1.974 2.128 12.596 1.00 0.00 O ATOM 786 CB LYS A 55 -1.600 -0.657 11.741 1.00 0.00 C ATOM 787 CG LYS A 55 -0.335 -0.957 12.550 1.00 0.00 C ATOM 788 CD LYS A 55 -0.637 -2.036 13.591 1.00 0.00 C ATOM 789 CE LYS A 55 0.009 -3.353 13.160 1.00 0.00 C ATOM 790 NZ LYS A 55 1.457 -3.334 13.511 1.00 0.00 N ATOM 0 H LYS A 55 0.606 0.712 11.573 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.770 0.352 9.857 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.440 -0.496 12.417 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.851 -1.516 11.119 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.463 -1.290 11.886 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.018 -0.051 13.042 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.255 -1.733 14.566 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.714 -2.164 13.696 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.485 -4.191 13.652 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.114 -3.497 12.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.897 -4.230 13.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.922 -2.543 13.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.564 -3.216 14.539 1.00 0.00 H new ATOM 804 N CYS A 56 -3.036 2.367 10.687 1.00 0.00 N ATOM 805 CA CYS A 56 -3.809 3.527 11.209 1.00 0.00 C ATOM 806 C CYS A 56 -4.473 3.148 12.536 1.00 0.00 C ATOM 807 O CYS A 56 -4.266 2.032 12.984 1.00 0.00 O ATOM 808 CB CYS A 56 -4.884 3.919 10.194 1.00 0.00 C ATOM 809 SG CYS A 56 -4.577 5.605 9.620 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.177 3.981 13.082 1.00 0.00 O ATOM 0 H CYS A 56 -3.241 2.107 9.722 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.135 4.368 11.370 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.874 3.228 9.351 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.872 3.852 10.649 1.00 0.00 H new