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 51 SER OG : rot -145:sc= -3.41! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -11.5! C(o=-15!,f=-12!) USER MOD Set 2.1: A 17 THR OG1 : rot -149:sc= -0.25 USER MOD Set 2.2: A 33 ASN : amide:sc= -0.797 K(o=-0.9,f=-9.1!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.146 X(o=-0.9,f=-1.2) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 69:sc= -1.71 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.83! C(o=-2.8!,f=-7.9!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -177:sc= -0.597 USER MOD Single : A 31 TYR OH : rot 173:sc= -0.821 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -4.31! K(o=-4.3!,f=-1.5) USER MOD Single : A 44 SER OG : rot -105:sc= 0.912 USER MOD Single : A 45 ASN : amide:sc= -0.0816 X(o=-0.082,f=0) USER MOD Single : A 47 THR OG1 : rot -84:sc= 0.64 USER MOD Single : A 49 THR OG1 : rot -83:sc= -1.48! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.037 7.843 -0.110 1.00 0.00 N ATOM 59 CA SER A 5 3.371 6.775 -0.909 1.00 0.00 C ATOM 60 C SER A 5 4.189 5.488 -0.801 1.00 0.00 C ATOM 61 O SER A 5 5.337 5.504 -0.407 1.00 0.00 O ATOM 62 CB SER A 5 3.285 7.203 -2.374 1.00 0.00 C ATOM 63 OG SER A 5 2.042 6.775 -2.914 1.00 0.00 O ATOM 0 HA SER A 5 2.364 6.607 -0.526 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.376 8.286 -2.455 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.110 6.770 -2.941 1.00 0.00 H new ATOM 0 HG SER A 5 1.982 7.049 -3.853 1.00 0.00 H new ATOM 69 N VAL A 6 3.610 4.372 -1.145 1.00 0.00 N ATOM 70 CA VAL A 6 4.364 3.092 -1.054 1.00 0.00 C ATOM 71 C VAL A 6 4.836 2.666 -2.440 1.00 0.00 C ATOM 72 O VAL A 6 5.285 1.558 -2.647 1.00 0.00 O ATOM 73 CB VAL A 6 3.453 2.022 -0.464 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.200 0.689 -0.389 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.019 2.446 0.942 1.00 0.00 C ATOM 0 H VAL A 6 2.651 4.291 -1.484 1.00 0.00 H new ATOM 0 HA VAL A 6 5.236 3.225 -0.414 1.00 0.00 H new ATOM 0 HB VAL A 6 2.575 1.904 -1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.544 -0.072 0.033 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.508 0.388 -1.390 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.081 0.801 0.243 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.367 1.683 1.367 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.899 2.565 1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.481 3.393 0.887 1.00 0.00 H new ATOM 85 N ASP A 7 4.743 3.556 -3.376 1.00 0.00 N ATOM 86 CA ASP A 7 5.186 3.252 -4.769 1.00 0.00 C ATOM 87 C ASP A 7 4.517 1.966 -5.262 1.00 0.00 C ATOM 88 O ASP A 7 4.791 0.885 -4.781 1.00 0.00 O ATOM 89 CB ASP A 7 6.707 3.077 -4.795 1.00 0.00 C ATOM 90 CG ASP A 7 7.173 2.869 -6.237 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.772 1.881 -6.831 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.923 3.699 -6.723 1.00 0.00 O ATOM 0 H ASP A 7 4.374 4.497 -3.240 1.00 0.00 H new ATOM 0 HA ASP A 7 4.901 4.077 -5.422 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.192 3.955 -4.368 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.996 2.223 -4.182 1.00 0.00 H new ATOM 97 N CYS A 8 3.645 2.070 -6.226 1.00 0.00 N ATOM 98 CA CYS A 8 2.971 0.847 -6.743 1.00 0.00 C ATOM 99 C CYS A 8 2.905 0.905 -8.271 1.00 0.00 C ATOM 100 O CYS A 8 1.856 0.740 -8.863 1.00 0.00 O ATOM 101 CB CYS A 8 1.550 0.761 -6.175 1.00 0.00 C ATOM 102 SG CYS A 8 1.579 1.102 -4.396 1.00 0.00 S ATOM 0 H CYS A 8 3.371 2.944 -6.676 1.00 0.00 H new ATOM 0 HA CYS A 8 3.538 -0.032 -6.436 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.902 1.477 -6.681 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.135 -0.230 -6.358 1.00 0.00 H new ATOM 107 N SER A 9 4.016 1.137 -8.914 1.00 0.00 N ATOM 108 CA SER A 9 4.015 1.207 -10.404 1.00 0.00 C ATOM 109 C SER A 9 4.182 -0.199 -10.987 1.00 0.00 C ATOM 110 O SER A 9 4.421 -0.369 -12.167 1.00 0.00 O ATOM 111 CB SER A 9 5.165 2.095 -10.875 1.00 0.00 C ATOM 112 OG SER A 9 4.637 3.236 -11.539 1.00 0.00 O ATOM 0 H SER A 9 4.924 1.281 -8.473 1.00 0.00 H new ATOM 0 HA SER A 9 3.069 1.628 -10.744 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.773 2.404 -10.025 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.817 1.538 -11.548 1.00 0.00 H new ATOM 0 HG SER A 9 5.373 3.809 -11.841 1.00 0.00 H new ATOM 118 N GLU A 10 4.054 -1.205 -10.171 1.00 0.00 N ATOM 119 CA GLU A 10 4.199 -2.605 -10.670 1.00 0.00 C ATOM 120 C GLU A 10 2.938 -3.402 -10.323 1.00 0.00 C ATOM 121 O GLU A 10 2.788 -4.548 -10.695 1.00 0.00 O ATOM 122 CB GLU A 10 5.413 -3.257 -10.004 1.00 0.00 C ATOM 123 CG GLU A 10 5.127 -3.475 -8.515 1.00 0.00 C ATOM 124 CD GLU A 10 6.052 -2.586 -7.680 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.518 -1.591 -8.209 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.280 -2.918 -6.529 1.00 0.00 O ATOM 0 H GLU A 10 3.854 -1.121 -9.174 1.00 0.00 H new ATOM 0 HA GLU A 10 4.337 -2.595 -11.751 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.636 -4.209 -10.485 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.292 -2.624 -10.127 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.085 -3.240 -8.296 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.280 -4.522 -8.254 1.00 0.00 H new ATOM 133 N TYR A 11 2.035 -2.799 -9.602 1.00 0.00 N ATOM 134 CA TYR A 11 0.790 -3.486 -9.205 1.00 0.00 C ATOM 135 C TYR A 11 -0.238 -3.362 -10.336 1.00 0.00 C ATOM 136 O TYR A 11 -0.064 -2.568 -11.240 1.00 0.00 O ATOM 137 CB TYR A 11 0.313 -2.811 -7.917 1.00 0.00 C ATOM 138 CG TYR A 11 1.274 -3.200 -6.821 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.127 -4.420 -6.152 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.326 -2.342 -6.487 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.033 -4.780 -5.147 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.230 -2.700 -5.481 1.00 0.00 C ATOM 143 CZ TYR A 11 3.084 -3.918 -4.811 1.00 0.00 C ATOM 144 OH TYR A 11 3.976 -4.272 -3.819 1.00 0.00 O ATOM 0 H TYR A 11 2.116 -1.839 -9.268 1.00 0.00 H new ATOM 0 HA TYR A 11 0.940 -4.551 -9.027 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.287 -1.728 -8.038 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.700 -3.128 -7.670 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.315 -5.084 -6.411 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.441 -1.402 -7.006 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.921 -5.722 -4.631 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.041 -2.035 -5.222 1.00 0.00 H new ATOM 0 HH TYR A 11 4.525 -5.024 -4.126 1.00 0.00 H new ATOM 154 N PRO A 12 -1.262 -4.173 -10.270 1.00 0.00 N ATOM 155 CA PRO A 12 -1.467 -5.131 -9.174 1.00 0.00 C ATOM 156 C PRO A 12 -0.659 -6.413 -9.398 1.00 0.00 C ATOM 157 O PRO A 12 -0.310 -6.760 -10.508 1.00 0.00 O ATOM 158 CB PRO A 12 -2.976 -5.403 -9.223 1.00 0.00 C ATOM 159 CG PRO A 12 -3.445 -5.040 -10.657 1.00 0.00 C ATOM 160 CD PRO A 12 -2.310 -4.221 -11.304 1.00 0.00 C ATOM 0 HA PRO A 12 -1.136 -4.752 -8.207 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.189 -6.448 -8.999 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.502 -4.804 -8.480 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.650 -5.940 -11.236 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.369 -4.463 -10.627 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.948 -4.695 -12.216 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.646 -3.221 -11.576 1.00 0.00 H new ATOM 168 N LYS A 13 -0.359 -7.110 -8.333 1.00 0.00 N ATOM 169 CA LYS A 13 0.432 -8.368 -8.445 1.00 0.00 C ATOM 170 C LYS A 13 -0.407 -9.544 -7.930 1.00 0.00 C ATOM 171 O LYS A 13 -1.130 -9.404 -6.963 1.00 0.00 O ATOM 172 CB LYS A 13 1.694 -8.235 -7.595 1.00 0.00 C ATOM 173 CG LYS A 13 2.891 -7.950 -8.501 1.00 0.00 C ATOM 174 CD LYS A 13 4.177 -7.965 -7.672 1.00 0.00 C ATOM 175 CE LYS A 13 4.893 -9.305 -7.856 1.00 0.00 C ATOM 176 NZ LYS A 13 5.641 -9.296 -9.146 1.00 0.00 N ATOM 0 H LYS A 13 -0.631 -6.858 -7.383 1.00 0.00 H new ATOM 0 HA LYS A 13 0.703 -8.545 -9.486 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.574 -7.430 -6.870 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.863 -9.151 -7.029 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.947 -8.698 -9.292 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.770 -6.981 -8.986 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.829 -7.148 -7.980 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.944 -7.808 -6.619 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.579 -9.480 -7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.169 -10.120 -7.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.128 -10.206 -9.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.976 -9.148 -9.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.342 -8.527 -9.136 1.00 0.00 H new ATOM 190 N PRO A 14 -0.293 -10.669 -8.595 1.00 0.00 N ATOM 191 CA PRO A 14 -1.041 -11.889 -8.226 1.00 0.00 C ATOM 192 C PRO A 14 -0.369 -12.607 -7.053 1.00 0.00 C ATOM 193 O PRO A 14 -0.656 -13.750 -6.761 1.00 0.00 O ATOM 194 CB PRO A 14 -0.977 -12.742 -9.494 1.00 0.00 C ATOM 195 CG PRO A 14 0.250 -12.244 -10.293 1.00 0.00 C ATOM 196 CD PRO A 14 0.573 -10.829 -9.785 1.00 0.00 C ATOM 0 HA PRO A 14 -2.061 -11.681 -7.903 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.877 -13.799 -9.247 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.890 -12.637 -10.079 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.101 -12.910 -10.148 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.035 -12.230 -11.361 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.627 -10.728 -9.528 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.356 -10.074 -10.541 1.00 0.00 H new ATOM 204 N ALA A 15 0.522 -11.941 -6.382 1.00 0.00 N ATOM 205 CA ALA A 15 1.219 -12.573 -5.226 1.00 0.00 C ATOM 206 C ALA A 15 1.734 -11.479 -4.288 1.00 0.00 C ATOM 207 O ALA A 15 2.266 -10.477 -4.723 1.00 0.00 O ATOM 208 CB ALA A 15 2.397 -13.408 -5.734 1.00 0.00 C ATOM 0 H ALA A 15 0.801 -10.981 -6.583 1.00 0.00 H new ATOM 0 HA ALA A 15 0.525 -13.218 -4.688 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.907 -13.870 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.030 -14.185 -6.405 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.094 -12.765 -6.271 1.00 0.00 H new ATOM 214 N CYS A 16 1.582 -11.659 -3.003 1.00 0.00 N ATOM 215 CA CYS A 16 2.066 -10.623 -2.046 1.00 0.00 C ATOM 216 C CYS A 16 3.022 -11.258 -1.037 1.00 0.00 C ATOM 217 O CYS A 16 2.799 -12.352 -0.558 1.00 0.00 O ATOM 218 CB CYS A 16 0.875 -10.008 -1.302 1.00 0.00 C ATOM 219 SG CYS A 16 -0.167 -9.118 -2.481 1.00 0.00 S ATOM 0 H CYS A 16 1.145 -12.476 -2.576 1.00 0.00 H new ATOM 0 HA CYS A 16 2.589 -9.843 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.298 -10.789 -0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.227 -9.329 -0.525 1.00 0.00 H new ATOM 224 N THR A 17 4.083 -10.575 -0.704 1.00 0.00 N ATOM 225 CA THR A 17 5.048 -11.136 0.281 1.00 0.00 C ATOM 226 C THR A 17 4.309 -11.421 1.587 1.00 0.00 C ATOM 227 O THR A 17 3.095 -11.411 1.638 1.00 0.00 O ATOM 228 CB THR A 17 6.168 -10.125 0.542 1.00 0.00 C ATOM 229 OG1 THR A 17 5.629 -8.986 1.197 1.00 0.00 O ATOM 230 CG2 THR A 17 6.800 -9.703 -0.784 1.00 0.00 C ATOM 0 H THR A 17 4.322 -9.654 -1.071 1.00 0.00 H new ATOM 0 HA THR A 17 5.481 -12.056 -0.112 1.00 0.00 H new ATOM 0 HB THR A 17 6.931 -10.582 1.173 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.140 -8.190 0.942 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.597 -8.984 -0.595 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.213 -10.578 -1.285 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.042 -9.246 -1.419 1.00 0.00 H new ATOM 238 N LEU A 18 5.024 -11.674 2.647 1.00 0.00 N ATOM 239 CA LEU A 18 4.340 -11.956 3.940 1.00 0.00 C ATOM 240 C LEU A 18 4.861 -11.009 5.028 1.00 0.00 C ATOM 241 O LEU A 18 4.265 -10.876 6.078 1.00 0.00 O ATOM 242 CB LEU A 18 4.597 -13.407 4.351 1.00 0.00 C ATOM 243 CG LEU A 18 6.095 -13.623 4.576 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.382 -13.687 6.077 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.521 -14.938 3.921 1.00 0.00 C ATOM 0 H LEU A 18 6.043 -11.698 2.675 1.00 0.00 H new ATOM 0 HA LEU A 18 3.268 -11.799 3.818 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.046 -13.640 5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.235 -14.084 3.577 1.00 0.00 H new ATOM 0 HG LEU A 18 6.652 -12.797 4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.449 -13.841 6.237 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.076 -12.752 6.546 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.826 -14.514 6.519 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.588 -15.095 4.080 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.963 -15.763 4.365 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.316 -14.895 2.851 1.00 0.00 H new ATOM 257 N GLU A 19 5.958 -10.343 4.787 1.00 0.00 N ATOM 258 CA GLU A 19 6.489 -9.403 5.814 1.00 0.00 C ATOM 259 C GLU A 19 5.352 -8.489 6.267 1.00 0.00 C ATOM 260 O GLU A 19 4.378 -8.309 5.564 1.00 0.00 O ATOM 261 CB GLU A 19 7.619 -8.563 5.213 1.00 0.00 C ATOM 262 CG GLU A 19 7.294 -8.230 3.757 1.00 0.00 C ATOM 263 CD GLU A 19 8.068 -9.174 2.834 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.396 -10.263 3.271 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.321 -8.789 1.704 1.00 0.00 O ATOM 0 H GLU A 19 6.506 -10.409 3.929 1.00 0.00 H new ATOM 0 HA GLU A 19 6.881 -9.962 6.664 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.747 -7.645 5.786 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.561 -9.109 5.270 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.223 -8.328 3.580 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.559 -7.195 3.541 1.00 0.00 H new ATOM 272 N TYR A 20 5.451 -7.915 7.433 1.00 0.00 N ATOM 273 CA TYR A 20 4.350 -7.030 7.902 1.00 0.00 C ATOM 274 C TYR A 20 4.712 -5.562 7.666 1.00 0.00 C ATOM 275 O TYR A 20 5.636 -5.032 8.251 1.00 0.00 O ATOM 276 CB TYR A 20 4.098 -7.258 9.393 1.00 0.00 C ATOM 277 CG TYR A 20 2.814 -6.571 9.788 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.673 -6.708 8.987 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.761 -5.795 10.952 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.482 -6.070 9.349 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.569 -5.156 11.314 1.00 0.00 C ATOM 282 CZ TYR A 20 0.430 -5.293 10.512 1.00 0.00 C ATOM 283 OH TYR A 20 -0.745 -4.663 10.869 1.00 0.00 O ATOM 0 H TYR A 20 6.237 -8.018 8.075 1.00 0.00 H new ATOM 0 HA TYR A 20 3.448 -7.270 7.340 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.034 -8.325 9.604 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.930 -6.866 9.979 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.713 -7.307 8.089 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.640 -5.689 11.571 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.397 -6.177 8.731 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.528 -4.557 12.212 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.609 -4.166 11.703 1.00 0.00 H new ATOM 293 N ARG A 21 3.972 -4.904 6.821 1.00 0.00 N ATOM 294 CA ARG A 21 4.231 -3.465 6.538 1.00 0.00 C ATOM 295 C ARG A 21 2.880 -2.757 6.427 1.00 0.00 C ATOM 296 O ARG A 21 2.379 -2.536 5.343 1.00 0.00 O ATOM 297 CB ARG A 21 5.002 -3.328 5.224 1.00 0.00 C ATOM 298 CG ARG A 21 6.393 -3.947 5.381 1.00 0.00 C ATOM 299 CD ARG A 21 7.440 -3.017 4.766 1.00 0.00 C ATOM 300 NE ARG A 21 8.623 -2.931 5.670 1.00 0.00 N ATOM 301 CZ ARG A 21 9.284 -1.811 5.773 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.792 -0.823 6.468 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.440 -1.679 5.181 1.00 0.00 N ATOM 0 H ARG A 21 3.188 -5.307 6.307 1.00 0.00 H new ATOM 0 HA ARG A 21 4.826 -3.020 7.336 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.460 -3.824 4.419 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.089 -2.277 4.949 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.612 -4.111 6.436 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.426 -4.921 4.893 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.743 -3.390 3.788 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.015 -2.025 4.611 1.00 0.00 H new ATOM 0 HE ARG A 21 8.915 -3.747 6.207 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.889 -0.926 6.932 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.310 0.052 6.548 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.826 -2.451 4.638 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.957 -0.803 5.261 1.00 0.00 H new ATOM 317 N PRO A 22 2.316 -2.440 7.558 1.00 0.00 N ATOM 318 CA PRO A 22 0.999 -1.793 7.623 1.00 0.00 C ATOM 319 C PRO A 22 1.045 -0.379 7.061 1.00 0.00 C ATOM 320 O PRO A 22 1.499 0.538 7.709 1.00 0.00 O ATOM 321 CB PRO A 22 0.656 -1.807 9.118 1.00 0.00 C ATOM 322 CG PRO A 22 1.998 -1.970 9.865 1.00 0.00 C ATOM 323 CD PRO A 22 2.954 -2.658 8.874 1.00 0.00 C ATOM 0 HA PRO A 22 0.247 -2.305 7.023 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.156 -0.884 9.412 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.023 -2.626 9.354 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.390 -1.002 10.178 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.873 -2.570 10.766 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.952 -2.221 8.912 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.063 -3.720 9.095 1.00 0.00 H new ATOM 331 N LEU A 23 0.578 -0.188 5.855 1.00 0.00 N ATOM 332 CA LEU A 23 0.594 1.173 5.279 1.00 0.00 C ATOM 333 C LEU A 23 -0.814 1.749 5.384 1.00 0.00 C ATOM 334 O LEU A 23 -1.763 1.175 4.888 1.00 0.00 O ATOM 335 CB LEU A 23 1.012 1.088 3.816 1.00 0.00 C ATOM 336 CG LEU A 23 2.165 0.093 3.673 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.058 -0.590 2.326 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.501 0.822 3.751 1.00 0.00 C ATOM 0 H LEU A 23 0.190 -0.915 5.254 1.00 0.00 H new ATOM 0 HA LEU A 23 1.297 1.811 5.814 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.168 0.773 3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.318 2.070 3.456 1.00 0.00 H new ATOM 0 HG LEU A 23 2.109 -0.639 4.478 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.876 -1.302 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.106 -1.117 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.115 0.157 1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.314 0.103 3.648 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.562 1.557 2.948 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.584 1.328 4.713 1.00 0.00 H new ATOM 350 N CYS A 24 -0.972 2.873 6.024 1.00 0.00 N ATOM 351 CA CYS A 24 -2.340 3.448 6.144 1.00 0.00 C ATOM 352 C CYS A 24 -2.687 4.120 4.826 1.00 0.00 C ATOM 353 O CYS A 24 -1.891 4.843 4.260 1.00 0.00 O ATOM 354 CB CYS A 24 -2.389 4.485 7.280 1.00 0.00 C ATOM 355 SG CYS A 24 -3.777 5.631 7.050 1.00 0.00 S ATOM 0 H CYS A 24 -0.226 3.412 6.463 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.054 2.657 6.371 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.487 3.976 8.239 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.453 5.042 7.310 1.00 0.00 H new ATOM 360 N GLY A 25 -3.867 3.901 4.331 1.00 0.00 N ATOM 361 CA GLY A 25 -4.236 4.549 3.056 1.00 0.00 C ATOM 362 C GLY A 25 -4.645 5.991 3.351 1.00 0.00 C ATOM 363 O GLY A 25 -4.416 6.496 4.432 1.00 0.00 O ATOM 0 H GLY A 25 -4.583 3.308 4.750 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.396 4.527 2.362 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.056 4.011 2.580 1.00 0.00 H new ATOM 367 N SER A 26 -5.263 6.663 2.418 1.00 0.00 N ATOM 368 CA SER A 26 -5.684 8.065 2.703 1.00 0.00 C ATOM 369 C SER A 26 -7.079 8.057 3.333 1.00 0.00 C ATOM 370 O SER A 26 -7.507 9.023 3.935 1.00 0.00 O ATOM 371 CB SER A 26 -5.713 8.868 1.406 1.00 0.00 C ATOM 372 OG SER A 26 -5.733 10.256 1.714 1.00 0.00 O ATOM 0 H SER A 26 -5.491 6.311 1.488 1.00 0.00 H new ATOM 0 HA SER A 26 -4.975 8.524 3.392 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.840 8.631 0.798 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.592 8.601 0.819 1.00 0.00 H new ATOM 0 HG SER A 26 -5.750 10.775 0.883 1.00 0.00 H new ATOM 378 N ASP A 27 -7.792 6.970 3.203 1.00 0.00 N ATOM 379 CA ASP A 27 -9.157 6.895 3.798 1.00 0.00 C ATOM 380 C ASP A 27 -9.058 6.344 5.221 1.00 0.00 C ATOM 381 O ASP A 27 -10.014 5.829 5.765 1.00 0.00 O ATOM 382 CB ASP A 27 -10.033 5.969 2.953 1.00 0.00 C ATOM 383 CG ASP A 27 -9.555 4.525 3.117 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.377 4.283 2.909 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.375 3.684 3.450 1.00 0.00 O ATOM 0 H ASP A 27 -7.487 6.131 2.710 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.600 7.891 3.821 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.075 6.056 3.261 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.985 6.262 1.904 1.00 0.00 H new ATOM 390 N ASN A 28 -7.905 6.449 5.824 1.00 0.00 N ATOM 391 CA ASN A 28 -7.728 5.937 7.213 1.00 0.00 C ATOM 392 C ASN A 28 -7.804 4.409 7.221 1.00 0.00 C ATOM 393 O ASN A 28 -8.249 3.807 8.179 1.00 0.00 O ATOM 394 CB ASN A 28 -8.819 6.508 8.122 1.00 0.00 C ATOM 395 CG ASN A 28 -8.574 6.050 9.560 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.622 5.344 9.832 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.397 6.424 10.501 1.00 0.00 N ATOM 0 H ASN A 28 -7.073 6.870 5.411 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.751 6.250 7.582 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.818 7.597 8.070 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.800 6.174 7.785 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.241 6.124 11.463 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.196 7.016 10.274 1.00 0.00 H new ATOM 404 N LYS A 29 -7.362 3.774 6.171 1.00 0.00 N ATOM 405 CA LYS A 29 -7.396 2.286 6.134 1.00 0.00 C ATOM 406 C LYS A 29 -6.002 1.755 6.472 1.00 0.00 C ATOM 407 O LYS A 29 -5.080 2.515 6.680 1.00 0.00 O ATOM 408 CB LYS A 29 -7.801 1.812 4.737 1.00 0.00 C ATOM 409 CG LYS A 29 -8.397 0.405 4.830 1.00 0.00 C ATOM 410 CD LYS A 29 -9.534 0.262 3.818 1.00 0.00 C ATOM 411 CE LYS A 29 -10.489 -0.841 4.277 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.281 -1.330 3.114 1.00 0.00 N ATOM 0 H LYS A 29 -6.979 4.221 5.338 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.122 1.915 6.858 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.528 2.499 4.305 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.934 1.809 4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.627 -0.341 4.634 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.769 0.222 5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.071 1.206 3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.131 0.023 2.834 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.926 -1.663 4.718 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.156 -0.460 5.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.930 -2.080 3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.829 -0.543 2.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.637 -1.709 2.390 1.00 0.00 H new ATOM 426 N THR A 30 -5.837 0.464 6.533 1.00 0.00 N ATOM 427 CA THR A 30 -4.494 -0.100 6.859 1.00 0.00 C ATOM 428 C THR A 30 -4.295 -1.411 6.091 1.00 0.00 C ATOM 429 O THR A 30 -5.047 -2.352 6.249 1.00 0.00 O ATOM 430 CB THR A 30 -4.408 -0.378 8.365 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.264 0.850 9.065 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.204 -1.280 8.659 1.00 0.00 C ATOM 0 H THR A 30 -6.571 -0.226 6.372 1.00 0.00 H new ATOM 0 HA THR A 30 -3.721 0.614 6.575 1.00 0.00 H new ATOM 0 HB THR A 30 -5.319 -0.879 8.691 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.163 0.670 10.023 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.148 -1.474 9.730 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.317 -2.223 8.125 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.290 -0.785 8.332 1.00 0.00 H new ATOM 440 N TYR A 31 -3.288 -1.483 5.266 1.00 0.00 N ATOM 441 CA TYR A 31 -3.038 -2.735 4.494 1.00 0.00 C ATOM 442 C TYR A 31 -1.926 -3.523 5.183 1.00 0.00 C ATOM 443 O TYR A 31 -0.927 -2.970 5.587 1.00 0.00 O ATOM 444 CB TYR A 31 -2.648 -2.361 3.066 1.00 0.00 C ATOM 445 CG TYR A 31 -3.911 -2.030 2.304 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.524 -0.785 2.486 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.475 -2.963 1.423 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.696 -0.472 1.792 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.648 -2.648 0.728 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.258 -1.403 0.912 1.00 0.00 C ATOM 451 OH TYR A 31 -7.414 -1.094 0.226 1.00 0.00 O ATOM 0 H TYR A 31 -2.625 -0.728 5.092 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.932 -3.357 4.457 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.970 -1.507 3.068 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.120 -3.186 2.587 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.090 -0.065 3.164 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.004 -3.925 1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.168 0.489 1.935 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.083 -3.367 0.049 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.607 -1.801 -0.424 1.00 0.00 H new ATOM 461 N GLY A 32 -2.108 -4.808 5.349 1.00 0.00 N ATOM 462 CA GLY A 32 -1.080 -5.623 6.056 1.00 0.00 C ATOM 463 C GLY A 32 0.325 -5.229 5.607 1.00 0.00 C ATOM 464 O GLY A 32 1.151 -4.840 6.408 1.00 0.00 O ATOM 0 H GLY A 32 -2.925 -5.326 5.025 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.175 -5.483 7.133 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.247 -6.681 5.856 1.00 0.00 H new ATOM 468 N ASN A 33 0.611 -5.322 4.340 1.00 0.00 N ATOM 469 CA ASN A 33 1.974 -4.945 3.874 1.00 0.00 C ATOM 470 C ASN A 33 1.878 -4.092 2.622 1.00 0.00 C ATOM 471 O ASN A 33 0.855 -3.513 2.321 1.00 0.00 O ATOM 472 CB ASN A 33 2.812 -6.191 3.582 1.00 0.00 C ATOM 473 CG ASN A 33 2.203 -6.990 2.433 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.226 -6.582 1.838 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.750 -8.125 2.099 1.00 0.00 N ATOM 0 H ASN A 33 -0.031 -5.639 3.614 1.00 0.00 H new ATOM 0 HA ASN A 33 2.460 -4.375 4.666 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.831 -5.899 3.329 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.871 -6.814 4.475 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.358 -8.675 1.335 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.570 -8.463 2.602 1.00 0.00 H new ATOM 482 N LYS A 34 2.952 -3.992 1.908 1.00 0.00 N ATOM 483 CA LYS A 34 2.972 -3.163 0.685 1.00 0.00 C ATOM 484 C LYS A 34 2.189 -3.829 -0.449 1.00 0.00 C ATOM 485 O LYS A 34 1.295 -3.239 -0.995 1.00 0.00 O ATOM 486 CB LYS A 34 4.422 -2.929 0.267 1.00 0.00 C ATOM 487 CG LYS A 34 5.278 -4.164 0.571 1.00 0.00 C ATOM 488 CD LYS A 34 6.335 -4.339 -0.524 1.00 0.00 C ATOM 489 CE LYS A 34 5.728 -5.088 -1.712 1.00 0.00 C ATOM 490 NZ LYS A 34 6.445 -6.381 -1.899 1.00 0.00 N ATOM 0 H LYS A 34 3.833 -4.458 2.124 1.00 0.00 H new ATOM 0 HA LYS A 34 2.491 -2.208 0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.467 -2.702 -0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.823 -2.063 0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.761 -4.054 1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.647 -5.051 0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.704 -3.365 -0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.190 -4.890 -0.133 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.667 -5.269 -1.539 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.804 -4.483 -2.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.034 -6.892 -2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.452 -6.196 -2.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.350 -6.958 -1.039 1.00 0.00 H new ATOM 504 N CYS A 35 2.501 -5.032 -0.831 1.00 0.00 N ATOM 505 CA CYS A 35 1.731 -5.649 -1.942 1.00 0.00 C ATOM 506 C CYS A 35 0.231 -5.479 -1.679 1.00 0.00 C ATOM 507 O CYS A 35 -0.574 -5.489 -2.590 1.00 0.00 O ATOM 508 CB CYS A 35 2.067 -7.135 -2.046 1.00 0.00 C ATOM 509 SG CYS A 35 1.119 -7.865 -3.403 1.00 0.00 S ATOM 0 H CYS A 35 3.242 -5.607 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 35 1.996 -5.157 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.135 -7.267 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.832 -7.640 -1.109 1.00 0.00 H new ATOM 514 N ASN A 36 -0.149 -5.324 -0.440 1.00 0.00 N ATOM 515 CA ASN A 36 -1.595 -5.160 -0.116 1.00 0.00 C ATOM 516 C ASN A 36 -2.011 -3.696 -0.295 1.00 0.00 C ATOM 517 O ASN A 36 -2.975 -3.391 -0.970 1.00 0.00 O ATOM 518 CB ASN A 36 -1.839 -5.583 1.333 1.00 0.00 C ATOM 519 CG ASN A 36 -2.384 -7.009 1.357 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.551 -7.233 1.105 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.579 -7.989 1.648 1.00 0.00 N ATOM 0 H ASN A 36 0.480 -5.304 0.363 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.185 -5.783 -0.788 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.911 -5.526 1.902 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.546 -4.903 1.808 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.928 -8.947 1.665 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.599 -7.799 1.859 1.00 0.00 H new ATOM 528 N PHE A 37 -1.294 -2.790 0.307 1.00 0.00 N ATOM 529 CA PHE A 37 -1.644 -1.346 0.179 1.00 0.00 C ATOM 530 C PHE A 37 -1.658 -0.953 -1.273 1.00 0.00 C ATOM 531 O PHE A 37 -2.478 -0.187 -1.743 1.00 0.00 O ATOM 532 CB PHE A 37 -0.593 -0.502 0.884 1.00 0.00 C ATOM 533 CG PHE A 37 -0.998 0.930 0.757 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.262 1.356 1.156 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.111 1.813 0.164 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.641 2.685 0.960 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.473 3.145 -0.031 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.745 3.585 0.365 1.00 0.00 C ATOM 0 H PHE A 37 -0.477 -2.987 0.885 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.625 -1.183 0.624 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.516 -0.786 1.934 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.388 -0.663 0.438 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.948 0.660 1.616 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.864 1.469 -0.148 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.621 3.019 1.266 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.223 3.835 -0.485 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.034 4.614 0.212 1.00 0.00 H new ATOM 548 N CYS A 38 -0.734 -1.478 -1.963 1.00 0.00 N ATOM 549 CA CYS A 38 -0.602 -1.177 -3.408 1.00 0.00 C ATOM 550 C CYS A 38 -1.785 -1.790 -4.147 1.00 0.00 C ATOM 551 O CYS A 38 -2.377 -1.166 -4.993 1.00 0.00 O ATOM 552 CB CYS A 38 0.698 -1.769 -3.943 1.00 0.00 C ATOM 553 SG CYS A 38 2.081 -0.665 -3.553 1.00 0.00 S ATOM 0 H CYS A 38 -0.035 -2.123 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.588 -0.098 -3.559 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.869 -2.751 -3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.627 -1.911 -5.021 1.00 0.00 H new ATOM 558 N ASN A 39 -2.145 -3.005 -3.826 1.00 0.00 N ATOM 559 CA ASN A 39 -3.309 -3.630 -4.517 1.00 0.00 C ATOM 560 C ASN A 39 -4.501 -2.680 -4.406 1.00 0.00 C ATOM 561 O ASN A 39 -5.433 -2.742 -5.183 1.00 0.00 O ATOM 562 CB ASN A 39 -3.654 -4.964 -3.849 1.00 0.00 C ATOM 563 CG ASN A 39 -2.714 -6.048 -4.353 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.037 -7.219 -4.307 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.559 -5.711 -4.835 1.00 0.00 N ATOM 0 H ASN A 39 -1.688 -3.586 -3.123 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.067 -3.813 -5.564 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.571 -4.872 -2.766 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.687 -5.235 -4.067 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.920 -6.429 -5.176 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.289 -4.728 -4.873 1.00 0.00 H new ATOM 572 N ALA A 40 -4.470 -1.787 -3.455 1.00 0.00 N ATOM 573 CA ALA A 40 -5.588 -0.818 -3.310 1.00 0.00 C ATOM 574 C ALA A 40 -5.338 0.346 -4.269 1.00 0.00 C ATOM 575 O ALA A 40 -6.237 0.832 -4.926 1.00 0.00 O ATOM 576 CB ALA A 40 -5.640 -0.300 -1.871 1.00 0.00 C ATOM 0 H ALA A 40 -3.718 -1.688 -2.773 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.537 -1.301 -3.542 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.461 0.410 -1.769 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.796 -1.136 -1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.700 0.195 -1.628 1.00 0.00 H new ATOM 582 N VAL A 41 -4.112 0.787 -4.360 1.00 0.00 N ATOM 583 CA VAL A 41 -3.784 1.907 -5.287 1.00 0.00 C ATOM 584 C VAL A 41 -4.119 1.478 -6.714 1.00 0.00 C ATOM 585 O VAL A 41 -4.496 2.275 -7.551 1.00 0.00 O ATOM 586 CB VAL A 41 -2.288 2.210 -5.202 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.958 3.405 -6.096 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.911 2.526 -3.753 1.00 0.00 C ATOM 0 H VAL A 41 -3.322 0.418 -3.831 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.357 2.793 -5.014 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.721 1.342 -5.539 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.891 3.621 -6.035 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.223 3.172 -7.127 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.524 4.275 -5.764 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.844 2.742 -3.693 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.476 3.393 -3.411 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.144 1.669 -3.121 1.00 0.00 H new ATOM 598 N VAL A 42 -3.972 0.217 -6.987 1.00 0.00 N ATOM 599 CA VAL A 42 -4.261 -0.307 -8.346 1.00 0.00 C ATOM 600 C VAL A 42 -5.750 -0.629 -8.466 1.00 0.00 C ATOM 601 O VAL A 42 -6.321 -0.578 -9.538 1.00 0.00 O ATOM 602 CB VAL A 42 -3.429 -1.573 -8.566 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.955 -1.232 -8.387 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.821 -2.637 -7.543 1.00 0.00 C ATOM 0 H VAL A 42 -3.659 -0.484 -6.316 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.004 0.438 -9.099 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.610 -1.955 -9.571 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.353 -2.127 -8.542 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.667 -0.471 -9.112 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.789 -0.853 -7.379 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.225 -3.535 -7.706 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.640 -2.259 -6.537 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.878 -2.878 -7.655 1.00 0.00 H new ATOM 614 N GLU A 43 -6.385 -0.949 -7.374 1.00 0.00 N ATOM 615 CA GLU A 43 -7.842 -1.263 -7.426 1.00 0.00 C ATOM 616 C GLU A 43 -8.643 0.013 -7.170 1.00 0.00 C ATOM 617 O GLU A 43 -9.835 -0.027 -6.937 1.00 0.00 O ATOM 618 CB GLU A 43 -8.191 -2.306 -6.359 1.00 0.00 C ATOM 619 CG GLU A 43 -9.269 -3.245 -6.901 1.00 0.00 C ATOM 620 CD GLU A 43 -10.596 -2.956 -6.197 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.621 -3.011 -4.978 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.565 -2.684 -6.888 1.00 0.00 O ATOM 0 H GLU A 43 -5.960 -1.007 -6.448 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.088 -1.662 -8.410 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.302 -2.874 -6.086 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.545 -1.812 -5.454 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.378 -3.108 -7.977 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.978 -4.283 -6.739 1.00 0.00 H new ATOM 629 N SER A 44 -7.998 1.146 -7.201 1.00 0.00 N ATOM 630 CA SER A 44 -8.726 2.422 -6.949 1.00 0.00 C ATOM 631 C SER A 44 -8.303 3.473 -7.975 1.00 0.00 C ATOM 632 O SER A 44 -8.644 4.632 -7.862 1.00 0.00 O ATOM 633 CB SER A 44 -8.391 2.925 -5.544 1.00 0.00 C ATOM 634 OG SER A 44 -6.979 2.996 -5.398 1.00 0.00 O ATOM 0 H SER A 44 -7.000 1.244 -7.389 1.00 0.00 H new ATOM 0 HA SER A 44 -9.799 2.247 -7.034 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.835 3.907 -5.381 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.813 2.255 -4.795 1.00 0.00 H new ATOM 0 HG SER A 44 -6.669 2.249 -4.844 1.00 0.00 H new ATOM 640 N ASN A 45 -7.561 3.075 -8.972 1.00 0.00 N ATOM 641 CA ASN A 45 -7.108 4.048 -10.008 1.00 0.00 C ATOM 642 C ASN A 45 -6.149 5.061 -9.378 1.00 0.00 C ATOM 643 O ASN A 45 -5.831 6.076 -9.962 1.00 0.00 O ATOM 644 CB ASN A 45 -8.316 4.777 -10.604 1.00 0.00 C ATOM 645 CG ASN A 45 -8.847 3.986 -11.799 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.946 4.505 -12.892 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.195 2.742 -11.632 1.00 0.00 N ATOM 0 H ASN A 45 -7.248 2.115 -9.115 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.592 3.510 -10.803 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.096 4.887 -9.851 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.031 5.782 -10.916 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.551 2.202 -12.420 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.111 2.308 -10.713 1.00 0.00 H new ATOM 654 N GLY A 46 -5.678 4.783 -8.192 1.00 0.00 N ATOM 655 CA GLY A 46 -4.726 5.718 -7.523 1.00 0.00 C ATOM 656 C GLY A 46 -5.491 6.827 -6.796 1.00 0.00 C ATOM 657 O GLY A 46 -4.910 7.783 -6.321 1.00 0.00 O ATOM 0 H GLY A 46 -5.912 3.947 -7.656 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.106 5.170 -6.814 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.055 6.155 -8.262 1.00 0.00 H new ATOM 661 N THR A 47 -6.784 6.705 -6.690 1.00 0.00 N ATOM 662 CA THR A 47 -7.576 7.749 -5.979 1.00 0.00 C ATOM 663 C THR A 47 -7.457 7.525 -4.469 1.00 0.00 C ATOM 664 O THR A 47 -7.990 8.273 -3.673 1.00 0.00 O ATOM 665 CB THR A 47 -9.047 7.642 -6.393 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.608 6.464 -5.832 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.146 7.580 -7.916 1.00 0.00 C ATOM 0 H THR A 47 -7.328 5.928 -7.065 1.00 0.00 H new ATOM 0 HA THR A 47 -7.197 8.738 -6.237 1.00 0.00 H new ATOM 0 HB THR A 47 -9.592 8.514 -6.031 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.414 5.700 -6.414 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.193 7.504 -8.210 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.713 8.483 -8.346 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.603 6.708 -8.281 1.00 0.00 H new ATOM 675 N LEU A 48 -6.762 6.494 -4.074 1.00 0.00 N ATOM 676 CA LEU A 48 -6.593 6.194 -2.631 1.00 0.00 C ATOM 677 C LEU A 48 -5.505 7.096 -2.052 1.00 0.00 C ATOM 678 O LEU A 48 -5.773 8.047 -1.343 1.00 0.00 O ATOM 679 CB LEU A 48 -6.195 4.711 -2.500 1.00 0.00 C ATOM 680 CG LEU A 48 -5.438 4.451 -1.192 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.365 4.691 -0.007 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.950 3.001 -1.170 1.00 0.00 C ATOM 0 H LEU A 48 -6.298 5.839 -4.703 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.517 6.377 -2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.089 4.088 -2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.572 4.423 -3.347 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.585 5.127 -1.126 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.824 4.505 0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.716 5.723 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.219 4.017 -0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.411 2.812 -0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.805 2.328 -1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.286 2.828 -2.017 1.00 0.00 H new ATOM 694 N THR A 49 -4.282 6.768 -2.316 1.00 0.00 N ATOM 695 CA THR A 49 -3.150 7.537 -1.767 1.00 0.00 C ATOM 696 C THR A 49 -3.097 7.189 -0.299 1.00 0.00 C ATOM 697 O THR A 49 -4.084 6.776 0.255 1.00 0.00 O ATOM 698 CB THR A 49 -3.371 9.032 -1.969 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.058 9.574 -0.852 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.187 9.264 -3.242 1.00 0.00 C ATOM 0 H THR A 49 -4.014 5.979 -2.904 1.00 0.00 H new ATOM 0 HA THR A 49 -2.212 7.293 -2.267 1.00 0.00 H new ATOM 0 HB THR A 49 -2.405 9.527 -2.066 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.021 9.423 -0.956 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.344 10.333 -3.384 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.648 8.859 -4.099 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.152 8.765 -3.152 1.00 0.00 H new ATOM 708 N LEU A 50 -1.980 7.278 0.343 1.00 0.00 N ATOM 709 CA LEU A 50 -1.969 6.864 1.758 1.00 0.00 C ATOM 710 C LEU A 50 -1.789 8.067 2.682 1.00 0.00 C ATOM 711 O LEU A 50 -1.406 9.142 2.267 1.00 0.00 O ATOM 712 CB LEU A 50 -0.878 5.797 1.925 1.00 0.00 C ATOM 713 CG LEU A 50 0.193 6.193 2.937 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.738 4.918 3.546 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.322 6.942 2.224 1.00 0.00 C ATOM 0 H LEU A 50 -1.094 7.611 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.926 6.429 2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.339 4.860 2.239 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.407 5.612 0.959 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.226 6.841 3.707 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.509 5.164 4.277 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.069 4.376 4.039 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.168 4.295 2.762 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.086 7.224 2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.763 6.297 1.464 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.922 7.839 1.751 1.00 0.00 H new ATOM 727 N SER A 51 -2.090 7.881 3.939 1.00 0.00 N ATOM 728 CA SER A 51 -1.980 8.958 4.908 1.00 0.00 C ATOM 729 C SER A 51 -0.580 8.949 5.535 1.00 0.00 C ATOM 730 O SER A 51 0.179 9.890 5.407 1.00 0.00 O ATOM 731 CB SER A 51 -3.031 8.748 6.004 1.00 0.00 C ATOM 732 OG SER A 51 -2.499 8.016 7.066 1.00 0.00 O ATOM 0 H SER A 51 -2.415 6.994 4.325 1.00 0.00 H new ATOM 0 HA SER A 51 -2.144 9.915 4.413 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.386 9.714 6.364 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.894 8.225 5.592 1.00 0.00 H new ATOM 0 HG SER A 51 -3.194 7.439 7.446 1.00 0.00 H new ATOM 738 N HIS A 52 -0.246 7.894 6.221 1.00 0.00 N ATOM 739 CA HIS A 52 1.084 7.797 6.880 1.00 0.00 C ATOM 740 C HIS A 52 1.587 6.352 6.803 1.00 0.00 C ATOM 741 O HIS A 52 0.809 5.416 6.767 1.00 0.00 O ATOM 742 CB HIS A 52 0.929 8.183 8.354 1.00 0.00 C ATOM 743 CG HIS A 52 0.199 7.075 9.074 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.808 6.293 10.042 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.073 6.574 8.941 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.092 5.374 10.442 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.251 5.505 9.804 1.00 0.00 N ATOM 0 H HIS A 52 -0.848 7.082 6.355 1.00 0.00 H new ATOM 0 HA HIS A 52 1.791 8.461 6.383 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.907 8.346 8.806 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.377 9.119 8.443 1.00 0.00 H new ATOM 0 HD1 HIS A 52 1.762 6.394 10.388 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.823 6.957 8.264 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.104 4.621 11.191 1.00 0.00 H new ATOM 755 N PHE A 53 2.875 6.156 6.807 1.00 0.00 N ATOM 756 CA PHE A 53 3.402 4.766 6.769 1.00 0.00 C ATOM 757 C PHE A 53 3.169 4.117 8.134 1.00 0.00 C ATOM 758 O PHE A 53 3.735 4.525 9.129 1.00 0.00 O ATOM 759 CB PHE A 53 4.897 4.785 6.469 1.00 0.00 C ATOM 760 CG PHE A 53 5.120 5.251 5.054 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.282 6.615 4.787 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.163 4.320 4.008 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.487 7.050 3.476 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.369 4.757 2.694 1.00 0.00 C ATOM 765 CZ PHE A 53 5.531 6.123 2.428 1.00 0.00 C ATOM 0 H PHE A 53 3.580 6.892 6.835 1.00 0.00 H new ATOM 0 HA PHE A 53 2.890 4.201 5.990 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.410 5.447 7.166 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.319 3.789 6.606 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.248 7.331 5.595 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.038 3.267 4.215 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.612 8.103 3.270 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.403 4.041 1.886 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.690 6.461 1.415 1.00 0.00 H new ATOM 775 N GLY A 54 2.336 3.120 8.191 1.00 0.00 N ATOM 776 CA GLY A 54 2.056 2.452 9.479 1.00 0.00 C ATOM 777 C GLY A 54 0.589 2.031 9.504 1.00 0.00 C ATOM 778 O GLY A 54 -0.155 2.265 8.572 1.00 0.00 O ATOM 0 H GLY A 54 1.834 2.738 7.389 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.701 1.582 9.601 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.270 3.126 10.308 1.00 0.00 H new ATOM 782 N LYS A 55 0.173 1.421 10.563 1.00 0.00 N ATOM 783 CA LYS A 55 -1.252 0.983 10.664 1.00 0.00 C ATOM 784 C LYS A 55 -2.107 2.159 11.139 1.00 0.00 C ATOM 785 O LYS A 55 -2.108 2.510 12.303 1.00 0.00 O ATOM 786 CB LYS A 55 -1.410 -0.190 11.648 1.00 0.00 C ATOM 787 CG LYS A 55 -0.124 -0.412 12.449 1.00 0.00 C ATOM 788 CD LYS A 55 -0.316 -1.588 13.406 1.00 0.00 C ATOM 789 CE LYS A 55 -0.466 -1.064 14.834 1.00 0.00 C ATOM 790 NZ LYS A 55 0.299 -1.940 15.768 1.00 0.00 N ATOM 0 H LYS A 55 0.753 1.201 11.373 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.578 0.648 9.679 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.237 0.011 12.329 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.662 -1.098 11.100 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.708 -0.611 11.773 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.128 0.489 13.009 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.199 -2.161 13.123 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.536 -2.265 13.343 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.100 -0.039 14.897 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.518 -1.044 15.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.197 -1.584 16.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.070 -2.911 15.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.304 -1.937 15.502 1.00 0.00 H new ATOM 804 N CYS A 56 -2.833 2.772 10.245 1.00 0.00 N ATOM 805 CA CYS A 56 -3.687 3.927 10.638 1.00 0.00 C ATOM 806 C CYS A 56 -4.407 3.608 11.950 1.00 0.00 C ATOM 807 O CYS A 56 -5.498 3.065 11.888 1.00 0.00 O ATOM 808 CB CYS A 56 -4.719 4.193 9.539 1.00 0.00 C ATOM 809 SG CYS A 56 -4.519 5.880 8.913 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.853 3.909 12.994 1.00 0.00 O ATOM 0 H CYS A 56 -2.871 2.522 9.257 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.064 4.811 10.774 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.594 3.476 8.728 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.727 4.057 9.932 1.00 0.00 H new