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 44 SER OG : rot -57:sc= 1.22 USER MOD Set 1.2: A 45 ASN : amide:sc= -11.9! C(o=-8.8!,f=-19!) USER MOD Set 1.3: A 47 THR OG1 : rot -89:sc= 1.91! USER MOD Set 2.1: A 33 ASN : amide:sc= -8.34! C(o=-8.8!,f=-14!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.424 X(o=-8.8,f=-8.4) USER MOD Set 3.1: A 26 SER OG : rot -111:sc= 1.35 USER MOD Set 3.2: A 49 THR OG1 : rot 180:sc= 0.68 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -44:sc= 0.0163 USER MOD Single : A 11 TYR OH : rot 60:sc= -5.03! USER MOD Single : A 13 LYS NZ :NH3+ 169:sc= -0.581 (180deg=-0.852) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0566 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.742 K(o=-0.74,f=-3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 126:sc= -4.23! USER MOD Single : A 31 TYR OH : rot 30:sc= -0.904 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.71 K(o=-1.7,f=-4.1!) USER MOD Single : A 51 SER OG : rot -172:sc= -1.28 USER MOD Single : A 52 HIS : no HD1:sc= -13.4! C(o=-13!,f=-21!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.529 7.938 0.130 1.00 0.00 N ATOM 59 CA SER A 5 4.005 7.117 -0.998 1.00 0.00 C ATOM 60 C SER A 5 4.791 5.806 -1.075 1.00 0.00 C ATOM 61 O SER A 5 5.918 5.723 -0.630 1.00 0.00 O ATOM 62 CB SER A 5 4.170 7.889 -2.307 1.00 0.00 C ATOM 63 OG SER A 5 3.065 7.613 -3.159 1.00 0.00 O ATOM 0 HA SER A 5 2.949 6.901 -0.836 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.231 8.959 -2.106 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.101 7.603 -2.796 1.00 0.00 H new ATOM 0 HG SER A 5 3.167 8.108 -3.998 1.00 0.00 H new ATOM 69 N VAL A 6 4.208 4.780 -1.636 1.00 0.00 N ATOM 70 CA VAL A 6 4.932 3.480 -1.734 1.00 0.00 C ATOM 71 C VAL A 6 5.106 3.089 -3.198 1.00 0.00 C ATOM 72 O VAL A 6 5.492 1.985 -3.519 1.00 0.00 O ATOM 73 CB VAL A 6 4.137 2.400 -1.007 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.887 1.068 -1.082 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.956 2.795 0.460 1.00 0.00 C ATOM 0 H VAL A 6 3.267 4.786 -2.029 1.00 0.00 H new ATOM 0 HA VAL A 6 5.915 3.582 -1.274 1.00 0.00 H new ATOM 0 HB VAL A 6 3.161 2.295 -1.481 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.316 0.299 -0.562 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.015 0.781 -2.126 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.865 1.174 -0.612 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.388 2.022 0.977 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.933 2.904 0.931 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.418 3.741 0.518 1.00 0.00 H new ATOM 85 N ASP A 7 4.833 3.999 -4.077 1.00 0.00 N ATOM 86 CA ASP A 7 4.982 3.725 -5.540 1.00 0.00 C ATOM 87 C ASP A 7 4.466 2.321 -5.875 1.00 0.00 C ATOM 88 O ASP A 7 5.149 1.334 -5.687 1.00 0.00 O ATOM 89 CB ASP A 7 6.459 3.824 -5.926 1.00 0.00 C ATOM 90 CG ASP A 7 6.584 3.879 -7.450 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.409 2.847 -8.076 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.853 4.952 -7.964 1.00 0.00 O ATOM 0 H ASP A 7 4.507 4.938 -3.850 1.00 0.00 H new ATOM 0 HA ASP A 7 4.400 4.459 -6.097 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.903 4.714 -5.481 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.006 2.966 -5.536 1.00 0.00 H new ATOM 97 N CYS A 8 3.269 2.223 -6.388 1.00 0.00 N ATOM 98 CA CYS A 8 2.717 0.885 -6.744 1.00 0.00 C ATOM 99 C CYS A 8 2.523 0.806 -8.259 1.00 0.00 C ATOM 100 O CYS A 8 1.541 0.278 -8.742 1.00 0.00 O ATOM 101 CB CYS A 8 1.367 0.682 -6.051 1.00 0.00 C ATOM 102 SG CYS A 8 1.527 1.060 -4.287 1.00 0.00 S ATOM 0 H CYS A 8 2.650 3.012 -6.576 1.00 0.00 H new ATOM 0 HA CYS A 8 3.411 0.110 -6.419 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.614 1.326 -6.504 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.029 -0.346 -6.184 1.00 0.00 H new ATOM 107 N SER A 9 3.451 1.325 -9.015 1.00 0.00 N ATOM 108 CA SER A 9 3.314 1.277 -10.500 1.00 0.00 C ATOM 109 C SER A 9 3.633 -0.129 -11.009 1.00 0.00 C ATOM 110 O SER A 9 3.606 -0.394 -12.194 1.00 0.00 O ATOM 111 CB SER A 9 4.267 2.286 -11.142 1.00 0.00 C ATOM 112 OG SER A 9 3.779 2.634 -12.431 1.00 0.00 O ATOM 0 H SER A 9 4.297 1.779 -8.671 1.00 0.00 H new ATOM 0 HA SER A 9 2.288 1.530 -10.769 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.348 3.176 -10.518 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.267 1.860 -11.221 1.00 0.00 H new ATOM 0 HG SER A 9 3.486 1.825 -12.899 1.00 0.00 H new ATOM 118 N GLU A 10 3.921 -1.032 -10.121 1.00 0.00 N ATOM 119 CA GLU A 10 4.227 -2.427 -10.539 1.00 0.00 C ATOM 120 C GLU A 10 3.187 -3.356 -9.913 1.00 0.00 C ATOM 121 O GLU A 10 3.476 -4.469 -9.523 1.00 0.00 O ATOM 122 CB GLU A 10 5.625 -2.815 -10.053 1.00 0.00 C ATOM 123 CG GLU A 10 6.630 -1.738 -10.467 1.00 0.00 C ATOM 124 CD GLU A 10 7.001 -0.887 -9.250 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.194 -1.457 -8.188 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.090 0.321 -9.400 1.00 0.00 O ATOM 0 H GLU A 10 3.958 -0.865 -9.116 1.00 0.00 H new ATOM 0 HA GLU A 10 4.197 -2.509 -11.625 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.625 -2.929 -8.969 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.914 -3.778 -10.475 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.523 -2.202 -10.885 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.203 -1.108 -11.247 1.00 0.00 H new ATOM 133 N TYR A 11 1.977 -2.882 -9.800 1.00 0.00 N ATOM 134 CA TYR A 11 0.895 -3.683 -9.187 1.00 0.00 C ATOM 135 C TYR A 11 -0.220 -3.881 -10.222 1.00 0.00 C ATOM 136 O TYR A 11 -0.199 -3.266 -11.269 1.00 0.00 O ATOM 137 CB TYR A 11 0.404 -2.901 -7.962 1.00 0.00 C ATOM 138 CG TYR A 11 1.337 -3.205 -6.815 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.153 -4.355 -6.034 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.413 -2.349 -6.554 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.049 -4.641 -4.994 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.300 -2.635 -5.512 1.00 0.00 C ATOM 143 CZ TYR A 11 3.118 -3.782 -4.734 1.00 0.00 C ATOM 144 OH TYR A 11 3.999 -4.072 -3.717 1.00 0.00 O ATOM 0 H TYR A 11 1.693 -1.954 -10.115 1.00 0.00 H new ATOM 0 HA TYR A 11 1.233 -4.671 -8.876 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.392 -1.831 -8.171 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.617 -3.188 -7.710 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.324 -5.018 -6.233 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.558 -1.466 -7.159 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.912 -5.528 -4.393 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.126 -1.970 -5.308 1.00 0.00 H new ATOM 0 HH TYR A 11 4.425 -4.937 -3.890 1.00 0.00 H new ATOM 154 N PRO A 12 -1.152 -4.741 -9.907 1.00 0.00 N ATOM 155 CA PRO A 12 -1.182 -5.488 -8.643 1.00 0.00 C ATOM 156 C PRO A 12 -0.421 -6.814 -8.766 1.00 0.00 C ATOM 157 O PRO A 12 0.238 -7.079 -9.752 1.00 0.00 O ATOM 158 CB PRO A 12 -2.682 -5.732 -8.431 1.00 0.00 C ATOM 159 CG PRO A 12 -3.349 -5.630 -9.833 1.00 0.00 C ATOM 160 CD PRO A 12 -2.289 -5.046 -10.790 1.00 0.00 C ATOM 0 HA PRO A 12 -0.708 -4.958 -7.817 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.857 -6.713 -7.989 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.102 -4.995 -7.747 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.681 -6.610 -10.175 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.231 -4.990 -9.796 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.013 -5.760 -11.566 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.655 -4.152 -11.295 1.00 0.00 H new ATOM 168 N LYS A 13 -0.506 -7.644 -7.759 1.00 0.00 N ATOM 169 CA LYS A 13 0.211 -8.953 -7.791 1.00 0.00 C ATOM 170 C LYS A 13 -0.740 -10.056 -7.302 1.00 0.00 C ATOM 171 O LYS A 13 -1.520 -9.835 -6.397 1.00 0.00 O ATOM 172 CB LYS A 13 1.433 -8.886 -6.872 1.00 0.00 C ATOM 173 CG LYS A 13 1.957 -7.449 -6.803 1.00 0.00 C ATOM 174 CD LYS A 13 2.635 -7.083 -8.125 1.00 0.00 C ATOM 175 CE LYS A 13 4.153 -7.229 -7.979 1.00 0.00 C ATOM 176 NZ LYS A 13 4.486 -8.641 -7.639 1.00 0.00 N ATOM 0 H LYS A 13 -1.045 -7.470 -6.911 1.00 0.00 H new ATOM 0 HA LYS A 13 0.536 -9.172 -8.808 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.167 -9.233 -5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.214 -9.549 -7.243 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.135 -6.761 -6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.665 -7.349 -5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.272 -7.730 -8.923 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.383 -6.060 -8.404 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.648 -6.941 -8.907 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.520 -6.560 -7.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.513 -8.785 -7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.186 -8.843 -6.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.992 -9.281 -8.293 1.00 0.00 H new ATOM 190 N PRO A 14 -0.657 -11.213 -7.919 1.00 0.00 N ATOM 191 CA PRO A 14 -1.512 -12.370 -7.566 1.00 0.00 C ATOM 192 C PRO A 14 -0.987 -13.084 -6.318 1.00 0.00 C ATOM 193 O PRO A 14 -1.383 -14.188 -6.002 1.00 0.00 O ATOM 194 CB PRO A 14 -1.410 -13.274 -8.795 1.00 0.00 C ATOM 195 CG PRO A 14 -0.099 -12.884 -9.519 1.00 0.00 C ATOM 196 CD PRO A 14 0.280 -11.474 -9.034 1.00 0.00 C ATOM 0 HA PRO A 14 -2.537 -12.083 -7.331 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.395 -14.324 -8.504 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.270 -13.137 -9.450 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.694 -13.596 -9.291 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.237 -12.896 -10.600 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.317 -11.432 -8.701 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.170 -10.736 -9.829 1.00 0.00 H new ATOM 204 N ALA A 15 -0.105 -12.452 -5.607 1.00 0.00 N ATOM 205 CA ALA A 15 0.461 -13.056 -4.368 1.00 0.00 C ATOM 206 C ALA A 15 1.308 -11.992 -3.675 1.00 0.00 C ATOM 207 O ALA A 15 1.810 -11.090 -4.316 1.00 0.00 O ATOM 208 CB ALA A 15 1.335 -14.258 -4.734 1.00 0.00 C ATOM 0 H ALA A 15 0.257 -11.525 -5.833 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.337 -13.395 -3.708 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.748 -14.698 -3.826 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.732 -15.001 -5.255 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.149 -13.932 -5.382 1.00 0.00 H new ATOM 214 N CYS A 16 1.468 -12.054 -2.380 1.00 0.00 N ATOM 215 CA CYS A 16 2.280 -10.993 -1.722 1.00 0.00 C ATOM 216 C CYS A 16 2.963 -11.487 -0.452 1.00 0.00 C ATOM 217 O CYS A 16 2.323 -11.820 0.525 1.00 0.00 O ATOM 218 CB CYS A 16 1.381 -9.819 -1.330 1.00 0.00 C ATOM 219 SG CYS A 16 0.327 -9.358 -2.722 1.00 0.00 S ATOM 0 H CYS A 16 1.084 -12.771 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 16 3.042 -10.694 -2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.766 -10.091 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.991 -8.968 -1.028 1.00 0.00 H new ATOM 224 N THR A 17 4.262 -11.440 -0.430 1.00 0.00 N ATOM 225 CA THR A 17 4.989 -11.802 0.809 1.00 0.00 C ATOM 226 C THR A 17 5.116 -10.502 1.577 1.00 0.00 C ATOM 227 O THR A 17 4.147 -9.987 2.100 1.00 0.00 O ATOM 228 CB THR A 17 6.372 -12.375 0.488 1.00 0.00 C ATOM 229 OG1 THR A 17 6.881 -11.755 -0.684 1.00 0.00 O ATOM 230 CG2 THR A 17 6.258 -13.883 0.265 1.00 0.00 C ATOM 0 H THR A 17 4.850 -11.166 -1.217 1.00 0.00 H new ATOM 0 HA THR A 17 4.465 -12.570 1.378 1.00 0.00 H new ATOM 0 HB THR A 17 7.049 -12.183 1.320 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.767 -12.120 -0.889 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.242 -14.292 0.036 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.869 -14.356 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.582 -14.078 -0.567 1.00 0.00 H new ATOM 238 N LEU A 18 6.274 -9.939 1.625 1.00 0.00 N ATOM 239 CA LEU A 18 6.416 -8.660 2.318 1.00 0.00 C ATOM 240 C LEU A 18 5.902 -8.823 3.728 1.00 0.00 C ATOM 241 O LEU A 18 4.721 -8.751 3.986 1.00 0.00 O ATOM 242 CB LEU A 18 5.628 -7.589 1.571 1.00 0.00 C ATOM 243 CG LEU A 18 6.469 -7.060 0.409 1.00 0.00 C ATOM 244 CD1 LEU A 18 5.800 -7.429 -0.916 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.585 -5.538 0.514 1.00 0.00 C ATOM 0 H LEU A 18 7.128 -10.314 1.212 1.00 0.00 H new ATOM 0 HA LEU A 18 7.461 -8.352 2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.692 -8.004 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.368 -6.774 2.247 1.00 0.00 H new ATOM 0 HG LEU A 18 7.463 -7.504 0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.400 -7.052 -1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.717 -8.513 -0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.805 -6.986 -0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.185 -5.161 -0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.590 -5.094 0.474 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.063 -5.274 1.457 1.00 0.00 H new ATOM 257 N GLU A 19 6.804 -9.088 4.618 1.00 0.00 N ATOM 258 CA GLU A 19 6.446 -9.285 6.061 1.00 0.00 C ATOM 259 C GLU A 19 5.391 -8.251 6.493 1.00 0.00 C ATOM 260 O GLU A 19 4.813 -7.555 5.688 1.00 0.00 O ATOM 261 CB GLU A 19 7.701 -9.121 6.923 1.00 0.00 C ATOM 262 CG GLU A 19 8.880 -9.834 6.257 1.00 0.00 C ATOM 263 CD GLU A 19 9.828 -8.797 5.653 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.866 -7.688 6.162 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.500 -9.128 4.690 1.00 0.00 O ATOM 0 H GLU A 19 7.799 -9.181 4.413 1.00 0.00 H new ATOM 0 HA GLU A 19 6.036 -10.286 6.191 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.929 -8.063 7.053 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.528 -9.534 7.917 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.410 -10.444 6.988 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.519 -10.508 5.480 1.00 0.00 H new ATOM 272 N TYR A 20 5.115 -8.134 7.759 1.00 0.00 N ATOM 273 CA TYR A 20 4.069 -7.157 8.168 1.00 0.00 C ATOM 274 C TYR A 20 4.598 -5.722 8.135 1.00 0.00 C ATOM 275 O TYR A 20 5.014 -5.166 9.132 1.00 0.00 O ATOM 276 CB TYR A 20 3.550 -7.479 9.569 1.00 0.00 C ATOM 277 CG TYR A 20 2.194 -6.831 9.746 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.225 -6.940 8.735 1.00 0.00 C ATOM 279 CD2 TYR A 20 1.908 -6.113 10.913 1.00 0.00 C ATOM 280 CE1 TYR A 20 -0.026 -6.333 8.895 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.656 -5.504 11.071 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.310 -5.614 10.062 1.00 0.00 C ATOM 283 OH TYR A 20 -1.543 -5.014 10.221 1.00 0.00 O ATOM 0 H TYR A 20 5.556 -8.659 8.514 1.00 0.00 H new ATOM 0 HA TYR A 20 3.251 -7.239 7.452 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.474 -8.558 9.705 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.246 -7.111 10.323 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.445 -7.493 7.834 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.652 -6.028 11.691 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.772 -6.419 8.119 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.435 -4.949 11.971 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.575 -4.557 11.087 1.00 0.00 H new ATOM 293 N ARG A 21 4.524 -5.115 6.983 1.00 0.00 N ATOM 294 CA ARG A 21 4.946 -3.697 6.823 1.00 0.00 C ATOM 295 C ARG A 21 3.708 -2.946 6.331 1.00 0.00 C ATOM 296 O ARG A 21 3.578 -2.679 5.156 1.00 0.00 O ATOM 297 CB ARG A 21 6.067 -3.601 5.785 1.00 0.00 C ATOM 298 CG ARG A 21 7.114 -4.680 6.063 1.00 0.00 C ATOM 299 CD ARG A 21 8.494 -4.031 6.186 1.00 0.00 C ATOM 300 NE ARG A 21 9.338 -4.431 5.024 1.00 0.00 N ATOM 301 CZ ARG A 21 9.462 -3.632 3.999 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.482 -2.836 3.669 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.567 -3.629 3.303 1.00 0.00 N ATOM 0 H ARG A 21 4.181 -5.553 6.128 1.00 0.00 H new ATOM 0 HA ARG A 21 5.323 -3.279 7.756 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.659 -3.725 4.782 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.528 -2.614 5.822 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.868 -5.213 6.981 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.116 -5.415 5.259 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.395 -2.946 6.221 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.970 -4.338 7.117 1.00 0.00 H new ATOM 0 HE ARG A 21 9.819 -5.330 5.030 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.619 -2.838 4.212 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.579 -2.212 2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.333 -4.251 3.560 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.664 -3.005 2.502 1.00 0.00 H new ATOM 317 N PRO A 22 2.811 -2.693 7.255 1.00 0.00 N ATOM 318 CA PRO A 22 1.503 -2.053 6.975 1.00 0.00 C ATOM 319 C PRO A 22 1.593 -0.593 6.558 1.00 0.00 C ATOM 320 O PRO A 22 2.296 0.198 7.151 1.00 0.00 O ATOM 321 CB PRO A 22 0.749 -2.178 8.302 1.00 0.00 C ATOM 322 CG PRO A 22 1.814 -2.396 9.395 1.00 0.00 C ATOM 323 CD PRO A 22 3.038 -2.993 8.686 1.00 0.00 C ATOM 0 HA PRO A 22 1.016 -2.537 6.128 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.166 -1.279 8.503 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.048 -3.012 8.272 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.068 -1.456 9.885 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.446 -3.069 10.169 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.964 -2.544 9.045 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.115 -4.066 8.861 1.00 0.00 H new ATOM 331 N LEU A 23 0.831 -0.229 5.555 1.00 0.00 N ATOM 332 CA LEU A 23 0.806 1.183 5.109 1.00 0.00 C ATOM 333 C LEU A 23 -0.634 1.674 5.220 1.00 0.00 C ATOM 334 O LEU A 23 -1.544 1.086 4.670 1.00 0.00 O ATOM 335 CB LEU A 23 1.286 1.266 3.668 1.00 0.00 C ATOM 336 CG LEU A 23 2.650 0.586 3.573 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.646 -0.409 2.422 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.722 1.635 3.323 1.00 0.00 C ATOM 0 H LEU A 23 0.225 -0.859 5.029 1.00 0.00 H new ATOM 0 HA LEU A 23 1.461 1.801 5.723 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.573 0.780 3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.358 2.307 3.352 1.00 0.00 H new ATOM 0 HG LEU A 23 2.857 0.063 4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.620 -0.893 2.356 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.878 -1.162 2.595 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.437 0.115 1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.696 1.151 3.255 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.510 2.157 2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.729 2.351 4.145 1.00 0.00 H new ATOM 350 N CYS A 24 -0.859 2.723 5.955 1.00 0.00 N ATOM 351 CA CYS A 24 -2.252 3.218 6.126 1.00 0.00 C ATOM 352 C CYS A 24 -2.684 4.008 4.894 1.00 0.00 C ATOM 353 O CYS A 24 -1.878 4.517 4.143 1.00 0.00 O ATOM 354 CB CYS A 24 -2.312 4.112 7.369 1.00 0.00 C ATOM 355 SG CYS A 24 -3.754 5.214 7.310 1.00 0.00 S ATOM 0 H CYS A 24 -0.142 3.259 6.444 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.928 2.372 6.248 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.360 3.493 8.265 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.400 4.705 7.439 1.00 0.00 H new ATOM 360 N GLY A 25 -3.963 4.115 4.697 1.00 0.00 N ATOM 361 CA GLY A 25 -4.489 4.869 3.532 1.00 0.00 C ATOM 362 C GLY A 25 -5.051 6.203 4.001 1.00 0.00 C ATOM 363 O GLY A 25 -5.175 6.456 5.182 1.00 0.00 O ATOM 0 H GLY A 25 -4.676 3.707 5.301 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.695 5.033 2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.266 4.291 3.032 1.00 0.00 H new ATOM 367 N SER A 26 -5.377 7.067 3.088 1.00 0.00 N ATOM 368 CA SER A 26 -5.913 8.394 3.493 1.00 0.00 C ATOM 369 C SER A 26 -7.405 8.268 3.810 1.00 0.00 C ATOM 370 O SER A 26 -8.047 9.221 4.206 1.00 0.00 O ATOM 371 CB SER A 26 -5.706 9.390 2.351 1.00 0.00 C ATOM 372 OG SER A 26 -5.700 8.691 1.114 1.00 0.00 O ATOM 0 H SER A 26 -5.297 6.915 2.083 1.00 0.00 H new ATOM 0 HA SER A 26 -5.389 8.748 4.381 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.500 10.137 2.356 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.765 9.924 2.485 1.00 0.00 H new ATOM 0 HG SER A 26 -4.796 8.705 0.735 1.00 0.00 H new ATOM 378 N ASP A 27 -7.963 7.098 3.640 1.00 0.00 N ATOM 379 CA ASP A 27 -9.413 6.913 3.935 1.00 0.00 C ATOM 380 C ASP A 27 -9.575 6.248 5.308 1.00 0.00 C ATOM 381 O ASP A 27 -10.667 5.902 5.711 1.00 0.00 O ATOM 382 CB ASP A 27 -10.050 6.039 2.847 1.00 0.00 C ATOM 383 CG ASP A 27 -9.730 4.565 3.103 1.00 0.00 C ATOM 384 OD1 ASP A 27 -10.415 3.965 3.915 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.808 4.060 2.483 1.00 0.00 O ATOM 0 H ASP A 27 -7.477 6.264 3.310 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.911 7.883 3.948 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.130 6.188 2.836 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.677 6.335 1.867 1.00 0.00 H new ATOM 390 N ASN A 28 -8.493 6.078 6.025 1.00 0.00 N ATOM 391 CA ASN A 28 -8.562 5.449 7.378 1.00 0.00 C ATOM 392 C ASN A 28 -8.598 3.920 7.259 1.00 0.00 C ATOM 393 O ASN A 28 -9.091 3.236 8.133 1.00 0.00 O ATOM 394 CB ASN A 28 -9.814 5.934 8.113 1.00 0.00 C ATOM 395 CG ASN A 28 -9.667 5.662 9.611 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.809 4.906 10.021 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.473 6.252 10.450 1.00 0.00 N ATOM 0 H ASN A 28 -7.556 6.351 5.727 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.674 5.738 7.940 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.960 7.000 7.939 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.696 5.424 7.725 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.383 6.079 11.451 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.193 6.887 10.105 1.00 0.00 H new ATOM 404 N LYS A 29 -8.070 3.374 6.194 1.00 0.00 N ATOM 405 CA LYS A 29 -8.067 1.886 6.046 1.00 0.00 C ATOM 406 C LYS A 29 -6.621 1.383 6.084 1.00 0.00 C ATOM 407 O LYS A 29 -5.776 1.836 5.337 1.00 0.00 O ATOM 408 CB LYS A 29 -8.712 1.491 4.715 1.00 0.00 C ATOM 409 CG LYS A 29 -9.269 0.068 4.823 1.00 0.00 C ATOM 410 CD LYS A 29 -9.130 -0.644 3.476 1.00 0.00 C ATOM 411 CE LYS A 29 -10.516 -1.040 2.964 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.824 -2.435 3.392 1.00 0.00 N ATOM 0 H LYS A 29 -7.643 3.889 5.424 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.636 1.439 6.861 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.511 2.188 4.464 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.977 1.546 3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.733 -0.485 5.594 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.317 0.099 5.122 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.638 0.010 2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.503 -1.529 3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.269 -0.354 3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.549 -0.966 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.766 -2.705 3.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.112 -3.084 3.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.809 -2.491 4.430 1.00 0.00 H new ATOM 426 N THR A 30 -6.326 0.456 6.957 1.00 0.00 N ATOM 427 CA THR A 30 -4.932 -0.067 7.052 1.00 0.00 C ATOM 428 C THR A 30 -4.749 -1.255 6.106 1.00 0.00 C ATOM 429 O THR A 30 -5.506 -2.204 6.133 1.00 0.00 O ATOM 430 CB THR A 30 -4.657 -0.530 8.489 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.503 0.606 9.328 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.379 -1.378 8.529 1.00 0.00 C ATOM 0 H THR A 30 -6.991 0.039 7.608 1.00 0.00 H new ATOM 0 HA THR A 30 -4.239 0.727 6.775 1.00 0.00 H new ATOM 0 HB THR A 30 -5.494 -1.133 8.840 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.116 0.536 10.090 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.190 -1.703 9.552 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.501 -2.251 7.888 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.537 -0.783 8.176 1.00 0.00 H new ATOM 440 N TYR A 31 -3.731 -1.220 5.292 1.00 0.00 N ATOM 441 CA TYR A 31 -3.475 -2.358 4.368 1.00 0.00 C ATOM 442 C TYR A 31 -2.355 -3.205 4.965 1.00 0.00 C ATOM 443 O TYR A 31 -1.383 -2.674 5.478 1.00 0.00 O ATOM 444 CB TYR A 31 -3.055 -1.826 2.998 1.00 0.00 C ATOM 445 CG TYR A 31 -4.289 -1.455 2.212 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.915 -0.221 2.432 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.810 -2.347 1.268 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.063 0.120 1.705 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.957 -2.006 0.541 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.584 -0.773 0.760 1.00 0.00 C ATOM 451 OH TYR A 31 -7.715 -0.439 0.043 1.00 0.00 O ATOM 0 H TYR A 31 -3.064 -0.451 5.227 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.376 -2.959 4.243 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.408 -0.957 3.115 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.480 -2.581 2.461 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.513 0.467 3.161 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.327 -3.298 1.100 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.546 1.071 1.873 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.358 -2.694 -0.189 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.755 0.534 -0.070 1.00 0.00 H new ATOM 461 N GLY A 32 -2.489 -4.514 4.925 1.00 0.00 N ATOM 462 CA GLY A 32 -1.440 -5.395 5.514 1.00 0.00 C ATOM 463 C GLY A 32 -0.064 -4.786 5.269 1.00 0.00 C ATOM 464 O GLY A 32 0.738 -4.670 6.174 1.00 0.00 O ATOM 0 H GLY A 32 -3.281 -5.004 4.509 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.610 -5.515 6.584 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.494 -6.389 5.069 1.00 0.00 H new ATOM 468 N ASN A 33 0.214 -4.371 4.063 1.00 0.00 N ATOM 469 CA ASN A 33 1.532 -3.746 3.801 1.00 0.00 C ATOM 470 C ASN A 33 1.557 -3.092 2.421 1.00 0.00 C ATOM 471 O ASN A 33 0.605 -2.475 2.001 1.00 0.00 O ATOM 472 CB ASN A 33 2.631 -4.799 3.895 1.00 0.00 C ATOM 473 CG ASN A 33 2.502 -5.785 2.737 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.677 -5.617 1.862 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.297 -6.813 2.700 1.00 0.00 N ATOM 0 H ASN A 33 -0.410 -4.438 3.259 1.00 0.00 H new ATOM 0 HA ASN A 33 1.704 -2.974 4.551 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.610 -4.320 3.869 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.560 -5.328 4.845 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.229 -7.483 1.934 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.988 -6.950 3.437 1.00 0.00 H new ATOM 482 N LYS A 34 2.665 -3.178 1.743 1.00 0.00 N ATOM 483 CA LYS A 34 2.797 -2.528 0.418 1.00 0.00 C ATOM 484 C LYS A 34 2.031 -3.287 -0.682 1.00 0.00 C ATOM 485 O LYS A 34 1.450 -2.675 -1.552 1.00 0.00 O ATOM 486 CB LYS A 34 4.300 -2.425 0.110 1.00 0.00 C ATOM 487 CG LYS A 34 4.708 -3.347 -1.041 1.00 0.00 C ATOM 488 CD LYS A 34 6.139 -3.013 -1.474 1.00 0.00 C ATOM 489 CE LYS A 34 6.560 -3.934 -2.620 1.00 0.00 C ATOM 490 NZ LYS A 34 8.026 -3.798 -2.850 1.00 0.00 N ATOM 0 H LYS A 34 3.495 -3.679 2.058 1.00 0.00 H new ATOM 0 HA LYS A 34 2.348 -1.535 0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.549 -1.395 -0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.872 -2.681 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.644 -4.389 -0.728 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.024 -3.224 -1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.200 -1.972 -1.791 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.821 -3.130 -0.632 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.313 -4.968 -2.380 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.013 -3.678 -3.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.315 -4.424 -3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.249 -2.813 -3.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.539 -4.063 -1.985 1.00 0.00 H new ATOM 504 N CYS A 35 2.026 -4.592 -0.682 1.00 0.00 N ATOM 505 CA CYS A 35 1.288 -5.307 -1.762 1.00 0.00 C ATOM 506 C CYS A 35 -0.215 -5.113 -1.574 1.00 0.00 C ATOM 507 O CYS A 35 -0.958 -5.016 -2.529 1.00 0.00 O ATOM 508 CB CYS A 35 1.613 -6.799 -1.735 1.00 0.00 C ATOM 509 SG CYS A 35 1.043 -7.557 -3.279 1.00 0.00 S ATOM 0 H CYS A 35 2.491 -5.185 0.005 1.00 0.00 H new ATOM 0 HA CYS A 35 1.595 -4.896 -2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.686 -6.948 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.129 -7.274 -0.882 1.00 0.00 H new ATOM 514 N ASN A 36 -0.674 -5.052 -0.354 1.00 0.00 N ATOM 515 CA ASN A 36 -2.132 -4.855 -0.121 1.00 0.00 C ATOM 516 C ASN A 36 -2.470 -3.378 -0.344 1.00 0.00 C ATOM 517 O ASN A 36 -3.429 -3.041 -1.008 1.00 0.00 O ATOM 518 CB ASN A 36 -2.482 -5.258 1.313 1.00 0.00 C ATOM 519 CG ASN A 36 -2.313 -6.771 1.468 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.283 -7.497 1.549 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.112 -7.277 1.515 1.00 0.00 N ATOM 0 H ASN A 36 -0.104 -5.130 0.489 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.707 -5.473 -0.811 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.837 -4.734 2.018 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.507 -4.969 1.544 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.987 -8.284 1.620 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.298 -6.666 1.447 1.00 0.00 H new ATOM 528 N PHE A 37 -1.671 -2.497 0.197 1.00 0.00 N ATOM 529 CA PHE A 37 -1.916 -1.035 0.012 1.00 0.00 C ATOM 530 C PHE A 37 -1.808 -0.702 -1.445 1.00 0.00 C ATOM 531 O PHE A 37 -2.441 0.195 -1.966 1.00 0.00 O ATOM 532 CB PHE A 37 -0.854 -0.226 0.750 1.00 0.00 C ATOM 533 CG PHE A 37 -1.284 1.210 0.737 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.364 1.661 1.491 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.602 2.080 -0.107 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.758 3.002 1.399 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.984 3.412 -0.202 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.068 3.880 0.551 1.00 0.00 C ATOM 0 H PHE A 37 -0.854 -2.728 0.763 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.906 -0.795 0.399 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.744 -0.583 1.774 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.117 -0.339 0.267 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.894 0.982 2.142 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.230 1.717 -0.692 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.594 3.360 1.982 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.447 4.085 -0.854 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.372 4.914 0.479 1.00 0.00 H new ATOM 548 N CYS A 38 -0.982 -1.426 -2.089 1.00 0.00 N ATOM 549 CA CYS A 38 -0.759 -1.190 -3.536 1.00 0.00 C ATOM 550 C CYS A 38 -1.900 -1.835 -4.324 1.00 0.00 C ATOM 551 O CYS A 38 -2.326 -1.327 -5.338 1.00 0.00 O ATOM 552 CB CYS A 38 0.577 -1.800 -3.963 1.00 0.00 C ATOM 553 SG CYS A 38 1.931 -0.724 -3.427 1.00 0.00 S ATOM 0 H CYS A 38 -0.436 -2.186 -1.684 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.734 -0.118 -3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.692 -2.792 -3.526 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.603 -1.923 -5.046 1.00 0.00 H new ATOM 558 N ASN A 39 -2.410 -2.942 -3.854 1.00 0.00 N ATOM 559 CA ASN A 39 -3.541 -3.601 -4.567 1.00 0.00 C ATOM 560 C ASN A 39 -4.733 -2.649 -4.553 1.00 0.00 C ATOM 561 O ASN A 39 -5.649 -2.762 -5.343 1.00 0.00 O ATOM 562 CB ASN A 39 -3.917 -4.901 -3.853 1.00 0.00 C ATOM 563 CG ASN A 39 -2.887 -5.984 -4.177 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.146 -5.868 -5.132 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.811 -7.041 -3.415 1.00 0.00 N ATOM 0 H ASN A 39 -2.093 -3.417 -3.009 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.253 -3.834 -5.592 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.960 -4.737 -2.776 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.910 -5.225 -4.165 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.129 -7.771 -3.621 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.434 -7.137 -2.613 1.00 0.00 H new ATOM 572 N ALA A 40 -4.715 -1.695 -3.663 1.00 0.00 N ATOM 573 CA ALA A 40 -5.827 -0.714 -3.601 1.00 0.00 C ATOM 574 C ALA A 40 -5.478 0.449 -4.525 1.00 0.00 C ATOM 575 O ALA A 40 -6.315 0.973 -5.233 1.00 0.00 O ATOM 576 CB ALA A 40 -5.987 -0.210 -2.164 1.00 0.00 C ATOM 0 H ALA A 40 -3.975 -1.555 -2.976 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.764 -1.176 -3.913 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.804 0.510 -2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.208 -1.050 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.063 0.269 -1.842 1.00 0.00 H new ATOM 582 N VAL A 41 -4.232 0.837 -4.536 1.00 0.00 N ATOM 583 CA VAL A 41 -3.798 1.945 -5.428 1.00 0.00 C ATOM 584 C VAL A 41 -4.011 1.510 -6.877 1.00 0.00 C ATOM 585 O VAL A 41 -4.192 2.318 -7.767 1.00 0.00 O ATOM 586 CB VAL A 41 -2.310 2.212 -5.200 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.853 3.368 -6.090 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.073 2.564 -3.729 1.00 0.00 C ATOM 0 H VAL A 41 -3.493 0.431 -3.962 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.371 2.848 -5.217 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.738 1.319 -5.453 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.792 3.556 -5.926 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.018 3.109 -7.136 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.423 4.264 -5.844 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.012 2.754 -3.567 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.645 3.455 -3.471 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.393 1.733 -3.100 1.00 0.00 H new ATOM 598 N VAL A 42 -3.982 0.230 -7.109 1.00 0.00 N ATOM 599 CA VAL A 42 -4.169 -0.299 -8.489 1.00 0.00 C ATOM 600 C VAL A 42 -5.651 -0.562 -8.744 1.00 0.00 C ATOM 601 O VAL A 42 -6.136 -0.419 -9.849 1.00 0.00 O ATOM 602 CB VAL A 42 -3.377 -1.600 -8.640 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.895 -1.313 -8.433 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.833 -2.618 -7.597 1.00 0.00 C ATOM 0 H VAL A 42 -3.835 -0.482 -6.394 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.810 0.432 -9.213 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.547 -2.004 -9.638 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.327 -2.237 -8.540 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.557 -0.591 -9.177 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.739 -0.905 -7.434 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.263 -3.539 -7.714 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.669 -2.214 -6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.894 -2.828 -7.733 1.00 0.00 H new ATOM 614 N GLU A 43 -6.377 -0.939 -7.730 1.00 0.00 N ATOM 615 CA GLU A 43 -7.832 -1.201 -7.918 1.00 0.00 C ATOM 616 C GLU A 43 -8.607 0.089 -7.649 1.00 0.00 C ATOM 617 O GLU A 43 -9.806 0.079 -7.452 1.00 0.00 O ATOM 618 CB GLU A 43 -8.300 -2.295 -6.952 1.00 0.00 C ATOM 619 CG GLU A 43 -9.323 -3.191 -7.653 1.00 0.00 C ATOM 620 CD GLU A 43 -10.734 -2.808 -7.202 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.851 -1.914 -6.380 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.675 -3.416 -7.687 1.00 0.00 O ATOM 0 H GLU A 43 -6.028 -1.077 -6.781 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.012 -1.536 -8.940 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.449 -2.889 -6.618 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.743 -1.845 -6.063 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.234 -3.085 -8.734 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.127 -4.237 -7.418 1.00 0.00 H new ATOM 629 N SER A 44 -7.925 1.202 -7.642 1.00 0.00 N ATOM 630 CA SER A 44 -8.612 2.501 -7.388 1.00 0.00 C ATOM 631 C SER A 44 -8.148 3.531 -8.419 1.00 0.00 C ATOM 632 O SER A 44 -8.474 4.697 -8.332 1.00 0.00 O ATOM 633 CB SER A 44 -8.259 3.002 -5.984 1.00 0.00 C ATOM 634 OG SER A 44 -8.737 4.330 -5.829 1.00 0.00 O ATOM 0 H SER A 44 -6.920 1.268 -7.802 1.00 0.00 H new ATOM 0 HA SER A 44 -9.690 2.361 -7.466 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.704 2.352 -5.230 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.180 2.971 -5.834 1.00 0.00 H new ATOM 0 HG SER A 44 -8.350 4.900 -6.525 1.00 0.00 H new ATOM 640 N ASN A 45 -7.382 3.111 -9.388 1.00 0.00 N ATOM 641 CA ASN A 45 -6.886 4.066 -10.418 1.00 0.00 C ATOM 642 C ASN A 45 -5.736 4.893 -9.821 1.00 0.00 C ATOM 643 O ASN A 45 -5.189 5.769 -10.462 1.00 0.00 O ATOM 644 CB ASN A 45 -8.051 4.966 -10.888 1.00 0.00 C ATOM 645 CG ASN A 45 -7.910 6.399 -10.353 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.515 6.604 -9.224 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.221 7.403 -11.125 1.00 0.00 N ATOM 0 H ASN A 45 -7.078 2.145 -9.511 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.506 3.529 -11.287 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.080 4.985 -11.977 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.997 4.543 -10.551 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.132 8.359 -10.780 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.553 7.233 -12.074 1.00 0.00 H new ATOM 654 N GLY A 46 -5.371 4.615 -8.597 1.00 0.00 N ATOM 655 CA GLY A 46 -4.265 5.375 -7.951 1.00 0.00 C ATOM 656 C GLY A 46 -4.823 6.628 -7.277 1.00 0.00 C ATOM 657 O GLY A 46 -4.097 7.546 -6.949 1.00 0.00 O ATOM 0 H GLY A 46 -5.794 3.891 -8.016 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.762 4.748 -7.215 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.519 5.653 -8.696 1.00 0.00 H new ATOM 661 N THR A 47 -6.107 6.667 -7.052 1.00 0.00 N ATOM 662 CA THR A 47 -6.711 7.855 -6.382 1.00 0.00 C ATOM 663 C THR A 47 -6.469 7.751 -4.880 1.00 0.00 C ATOM 664 O THR A 47 -6.594 8.710 -4.144 1.00 0.00 O ATOM 665 CB THR A 47 -8.213 7.878 -6.645 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.701 6.544 -6.724 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.471 8.598 -7.959 1.00 0.00 C ATOM 0 H THR A 47 -6.765 5.929 -7.303 1.00 0.00 H new ATOM 0 HA THR A 47 -6.259 8.767 -6.772 1.00 0.00 H new ATOM 0 HB THR A 47 -8.725 8.397 -5.835 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.642 6.228 -7.650 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.543 8.620 -8.157 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.092 9.618 -7.895 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.963 8.072 -8.768 1.00 0.00 H new ATOM 675 N LEU A 48 -6.124 6.584 -4.430 1.00 0.00 N ATOM 676 CA LEU A 48 -5.865 6.371 -2.988 1.00 0.00 C ATOM 677 C LEU A 48 -4.474 6.900 -2.646 1.00 0.00 C ATOM 678 O LEU A 48 -3.533 6.741 -3.397 1.00 0.00 O ATOM 679 CB LEU A 48 -5.924 4.860 -2.702 1.00 0.00 C ATOM 680 CG LEU A 48 -5.143 4.524 -1.423 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.908 5.027 -0.209 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.957 3.009 -1.322 1.00 0.00 C ATOM 0 H LEU A 48 -6.009 5.754 -5.012 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.608 6.895 -2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.962 4.544 -2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.508 4.308 -3.545 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.167 5.008 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.351 4.787 0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.036 6.107 -0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.886 4.548 -0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.403 2.770 -0.414 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.933 2.524 -1.290 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.403 2.652 -2.190 1.00 0.00 H new ATOM 694 N THR A 49 -4.333 7.500 -1.501 1.00 0.00 N ATOM 695 CA THR A 49 -3.004 8.005 -1.090 1.00 0.00 C ATOM 696 C THR A 49 -2.719 7.520 0.324 1.00 0.00 C ATOM 697 O THR A 49 -3.585 7.504 1.168 1.00 0.00 O ATOM 698 CB THR A 49 -2.985 9.529 -1.112 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.566 10.026 0.086 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.773 10.040 -2.319 1.00 0.00 C ATOM 0 H THR A 49 -5.085 7.662 -0.832 1.00 0.00 H new ATOM 0 HA THR A 49 -2.246 7.636 -1.781 1.00 0.00 H new ATOM 0 HB THR A 49 -1.955 9.877 -1.187 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.553 11.006 0.074 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.756 11.130 -2.330 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.321 9.661 -3.236 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.804 9.694 -2.253 1.00 0.00 H new ATOM 708 N LEU A 50 -1.515 7.129 0.591 1.00 0.00 N ATOM 709 CA LEU A 50 -1.178 6.650 1.943 1.00 0.00 C ATOM 710 C LEU A 50 -1.328 7.823 2.915 1.00 0.00 C ATOM 711 O LEU A 50 -1.313 8.971 2.516 1.00 0.00 O ATOM 712 CB LEU A 50 0.254 6.111 1.889 1.00 0.00 C ATOM 713 CG LEU A 50 0.915 6.101 3.265 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.652 4.754 3.924 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.419 6.298 3.090 1.00 0.00 C ATOM 0 H LEU A 50 -0.744 7.121 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.835 5.851 2.286 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.245 5.099 1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.846 6.722 1.207 1.00 0.00 H new ATOM 0 HG LEU A 50 0.511 6.900 3.887 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.119 4.733 4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.423 4.604 4.029 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.071 3.959 3.307 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.903 6.293 4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.823 5.490 2.480 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.606 7.252 2.598 1.00 0.00 H new ATOM 727 N SER A 51 -1.480 7.555 4.179 1.00 0.00 N ATOM 728 CA SER A 51 -1.638 8.664 5.150 1.00 0.00 C ATOM 729 C SER A 51 -0.471 8.618 6.141 1.00 0.00 C ATOM 730 O SER A 51 -0.102 9.615 6.729 1.00 0.00 O ATOM 731 CB SER A 51 -2.971 8.525 5.897 1.00 0.00 C ATOM 732 OG SER A 51 -3.801 9.637 5.588 1.00 0.00 O ATOM 0 H SER A 51 -1.501 6.617 4.580 1.00 0.00 H new ATOM 0 HA SER A 51 -1.638 9.619 4.624 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.466 7.597 5.612 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.795 8.475 6.972 1.00 0.00 H new ATOM 0 HG SER A 51 -4.599 9.618 6.157 1.00 0.00 H new ATOM 738 N HIS A 52 0.125 7.468 6.309 1.00 0.00 N ATOM 739 CA HIS A 52 1.287 7.349 7.238 1.00 0.00 C ATOM 740 C HIS A 52 1.790 5.903 7.225 1.00 0.00 C ATOM 741 O HIS A 52 1.028 4.966 7.373 1.00 0.00 O ATOM 742 CB HIS A 52 0.881 7.755 8.658 1.00 0.00 C ATOM 743 CG HIS A 52 -0.032 6.718 9.247 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.345 5.921 10.318 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.305 6.333 8.925 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.686 5.105 10.597 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.719 5.317 9.778 1.00 0.00 N ATOM 0 H HIS A 52 -0.144 6.602 5.841 1.00 0.00 H new ATOM 0 HA HIS A 52 2.083 8.017 6.908 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.768 7.866 9.281 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.381 8.723 8.639 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.899 6.755 8.128 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.680 4.368 11.387 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.619 4.836 9.778 1.00 0.00 H new ATOM 755 N PHE A 53 3.067 5.714 7.029 1.00 0.00 N ATOM 756 CA PHE A 53 3.625 4.334 6.985 1.00 0.00 C ATOM 757 C PHE A 53 3.335 3.601 8.297 1.00 0.00 C ATOM 758 O PHE A 53 3.800 3.982 9.352 1.00 0.00 O ATOM 759 CB PHE A 53 5.137 4.406 6.764 1.00 0.00 C ATOM 760 CG PHE A 53 5.419 4.856 5.348 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.362 6.215 5.018 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.738 3.910 4.366 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.622 6.629 3.706 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.999 4.325 3.053 1.00 0.00 C ATOM 765 CZ PHE A 53 5.941 5.684 2.723 1.00 0.00 C ATOM 0 H PHE A 53 3.750 6.460 6.897 1.00 0.00 H new ATOM 0 HA PHE A 53 3.157 3.788 6.166 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.586 5.100 7.474 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.588 3.430 6.943 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.117 6.945 5.776 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.783 2.861 4.620 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.577 7.678 3.452 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.245 3.596 2.295 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.142 6.004 1.711 1.00 0.00 H new ATOM 775 N GLY A 54 2.569 2.543 8.232 1.00 0.00 N ATOM 776 CA GLY A 54 2.244 1.774 9.452 1.00 0.00 C ATOM 777 C GLY A 54 0.799 1.303 9.374 1.00 0.00 C ATOM 778 O GLY A 54 0.101 1.531 8.407 1.00 0.00 O ATOM 0 H GLY A 54 2.154 2.182 7.373 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.913 0.919 9.547 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.390 2.393 10.337 1.00 0.00 H new ATOM 782 N LYS A 55 0.354 0.657 10.398 1.00 0.00 N ATOM 783 CA LYS A 55 -1.049 0.165 10.424 1.00 0.00 C ATOM 784 C LYS A 55 -1.952 1.259 10.999 1.00 0.00 C ATOM 785 O LYS A 55 -2.002 1.475 12.194 1.00 0.00 O ATOM 786 CB LYS A 55 -1.189 -1.116 11.274 1.00 0.00 C ATOM 787 CG LYS A 55 0.067 -1.411 12.116 1.00 0.00 C ATOM 788 CD LYS A 55 0.395 -0.235 13.040 1.00 0.00 C ATOM 789 CE LYS A 55 0.079 -0.618 14.486 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.300 0.603 15.249 1.00 0.00 N ATOM 0 H LYS A 55 0.902 0.443 11.231 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.344 -0.077 9.403 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.050 -1.016 11.935 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.388 -1.963 10.617 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.092 -2.311 12.709 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.913 -1.608 11.457 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.447 0.033 12.945 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.184 0.642 12.750 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.734 -1.344 14.512 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.946 -1.093 14.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.515 0.345 16.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.489 1.281 15.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.139 1.038 14.814 1.00 0.00 H new ATOM 804 N CYS A 56 -2.664 1.953 10.153 1.00 0.00 N ATOM 805 CA CYS A 56 -3.563 3.038 10.639 1.00 0.00 C ATOM 806 C CYS A 56 -4.290 2.576 11.904 1.00 0.00 C ATOM 807 O CYS A 56 -5.340 1.970 11.773 1.00 0.00 O ATOM 808 CB CYS A 56 -4.588 3.376 9.555 1.00 0.00 C ATOM 809 SG CYS A 56 -4.507 5.144 9.183 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.783 2.837 12.983 1.00 0.00 O ATOM 0 H CYS A 56 -2.661 1.814 9.142 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.970 3.924 10.867 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.388 2.794 8.655 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.590 3.109 9.891 1.00 0.00 H new