USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 365 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 THR OG1 : rot 180:sc= 0.0697 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.974 K(o=-1.1,f=-10!) USER MOD Set 1.3: A 36 ASN : amide:sc= -0.176 X(o=-1.1,f=-0.9) USER MOD Single : A 5 SER OG : rot 31:sc= 0.0843 USER MOD Single : A 9 SER OG : rot -57:sc= 1.28 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.753 USER MOD Single : A 13 LYS NZ :NH3+ -166:sc=-0.00651 (180deg=-0.143) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.136 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= 0.438 F(o=-0.42,f=0.44) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 127:sc= -1.87 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.03 K(o=-1,f=-3.8!) USER MOD Single : A 44 SER OG : rot -14:sc= 1.41 USER MOD Single : A 45 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.12) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -34:sc= 1.08 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -3.25 K(o=-3.3,f=-5.1!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.720 5.877 3.951 1.00 0.00 N ATOM 59 CA SER A 5 5.832 4.754 3.030 1.00 0.00 C ATOM 60 C SER A 5 5.717 3.430 3.786 1.00 0.00 C ATOM 61 O SER A 5 6.607 3.080 4.566 1.00 0.00 O ATOM 62 CB SER A 5 7.125 4.814 2.227 1.00 0.00 C ATOM 63 OG SER A 5 7.259 6.052 1.550 1.00 0.00 O ATOM 0 HA SER A 5 5.007 4.820 2.320 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.975 4.669 2.893 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.144 3.999 1.504 1.00 0.00 H new ATOM 0 HG SER A 5 6.817 6.757 2.067 1.00 0.00 H new ATOM 69 N VAL A 6 4.801 2.577 3.322 1.00 0.00 N ATOM 70 CA VAL A 6 4.895 1.143 3.577 1.00 0.00 C ATOM 71 C VAL A 6 5.866 0.503 2.576 1.00 0.00 C ATOM 72 O VAL A 6 6.274 1.152 1.610 1.00 0.00 O ATOM 73 CB VAL A 6 3.525 0.464 3.622 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.975 0.323 5.039 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.502 1.120 2.711 1.00 0.00 C ATOM 0 H VAL A 6 3.990 2.856 2.770 1.00 0.00 H new ATOM 0 HA VAL A 6 5.305 0.991 4.576 1.00 0.00 H new ATOM 0 HB VAL A 6 3.702 -0.541 3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.001 -0.166 5.004 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.661 -0.276 5.638 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.869 1.310 5.488 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.552 0.591 2.790 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.364 2.160 3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.855 1.081 1.680 1.00 0.00 H new ATOM 85 N ASP A 7 6.537 -0.544 3.063 1.00 0.00 N ATOM 86 CA ASP A 7 7.673 -1.118 2.361 1.00 0.00 C ATOM 87 C ASP A 7 7.223 -2.305 1.507 1.00 0.00 C ATOM 88 O ASP A 7 6.226 -2.958 1.826 1.00 0.00 O ATOM 89 CB ASP A 7 8.825 -1.439 3.310 1.00 0.00 C ATOM 90 CG ASP A 7 10.143 -1.672 2.598 1.00 0.00 C ATOM 91 OD1 ASP A 7 10.690 -0.664 2.102 1.00 0.00 O ATOM 92 OD2 ASP A 7 10.599 -2.818 2.468 1.00 0.00 O ATOM 0 H ASP A 7 6.308 -1.007 3.942 1.00 0.00 H new ATOM 0 HA ASP A 7 8.077 -0.374 1.674 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.943 -0.618 4.018 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.572 -2.326 3.890 1.00 0.00 H new ATOM 97 N CYS A 8 7.784 -2.391 0.303 1.00 0.00 N ATOM 98 CA CYS A 8 7.164 -3.169 -0.770 1.00 0.00 C ATOM 99 C CYS A 8 8.222 -3.952 -1.532 1.00 0.00 C ATOM 100 O CYS A 8 8.116 -4.172 -2.737 1.00 0.00 O ATOM 101 CB CYS A 8 6.343 -2.275 -1.696 1.00 0.00 C ATOM 102 SG CYS A 8 5.083 -1.279 -0.858 1.00 0.00 S ATOM 0 H CYS A 8 8.660 -1.936 0.046 1.00 0.00 H new ATOM 0 HA CYS A 8 6.473 -3.885 -0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.020 -1.608 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.855 -2.900 -2.445 1.00 0.00 H new ATOM 107 N SER A 9 9.319 -4.255 -0.833 1.00 0.00 N ATOM 108 CA SER A 9 10.378 -5.066 -1.412 1.00 0.00 C ATOM 109 C SER A 9 9.951 -6.513 -1.601 1.00 0.00 C ATOM 110 O SER A 9 10.715 -7.328 -2.136 1.00 0.00 O ATOM 111 CB SER A 9 11.664 -4.965 -0.596 1.00 0.00 C ATOM 112 OG SER A 9 11.644 -5.834 0.520 1.00 0.00 O ATOM 0 H SER A 9 9.491 -3.951 0.125 1.00 0.00 H new ATOM 0 HA SER A 9 10.582 -4.664 -2.404 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.517 -5.206 -1.230 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.800 -3.938 -0.256 1.00 0.00 H new ATOM 0 HG SER A 9 10.862 -5.635 1.076 1.00 0.00 H new ATOM 118 N GLU A 10 8.919 -6.897 -0.848 1.00 0.00 N ATOM 119 CA GLU A 10 8.517 -8.294 -0.759 1.00 0.00 C ATOM 120 C GLU A 10 7.135 -8.488 -1.374 1.00 0.00 C ATOM 121 O GLU A 10 6.324 -9.275 -0.887 1.00 0.00 O ATOM 122 CB GLU A 10 8.536 -8.685 0.723 1.00 0.00 C ATOM 123 CG GLU A 10 7.925 -7.950 1.769 1.00 0.00 C ATOM 124 CD GLU A 10 8.252 -6.486 1.864 1.00 0.00 C ATOM 125 OE1 GLU A 10 9.400 -6.054 1.814 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.272 -5.781 1.502 1.00 0.00 O ATOM 0 H GLU A 10 8.350 -6.258 -0.293 1.00 0.00 H new ATOM 0 HA GLU A 10 9.202 -8.933 -1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.109 -9.687 0.773 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.588 -8.773 0.995 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.845 -8.048 1.664 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.197 -8.419 2.715 1.00 0.00 H new ATOM 133 N TYR A 11 6.961 -7.911 -2.560 1.00 0.00 N ATOM 134 CA TYR A 11 5.755 -8.131 -3.348 1.00 0.00 C ATOM 135 C TYR A 11 6.140 -8.284 -4.832 1.00 0.00 C ATOM 136 O TYR A 11 7.282 -7.958 -5.178 1.00 0.00 O ATOM 137 CB TYR A 11 4.755 -6.977 -3.164 1.00 0.00 C ATOM 138 CG TYR A 11 4.154 -6.897 -1.772 1.00 0.00 C ATOM 139 CD1 TYR A 11 4.944 -6.491 -0.696 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.908 -7.467 -1.493 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.468 -6.543 0.611 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.443 -7.588 -0.184 1.00 0.00 C ATOM 143 CZ TYR A 11 3.212 -7.076 0.862 1.00 0.00 C ATOM 144 OH TYR A 11 2.806 -7.175 2.164 1.00 0.00 O ATOM 0 H TYR A 11 7.641 -7.288 -2.995 1.00 0.00 H new ATOM 0 HA TYR A 11 5.269 -9.044 -3.003 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.257 -6.036 -3.386 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.950 -7.088 -3.890 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.945 -6.129 -0.881 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.293 -7.821 -2.308 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.073 -6.171 1.425 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.499 -8.072 0.018 1.00 0.00 H new ATOM 0 HH TYR A 11 1.907 -7.564 2.198 1.00 0.00 H new ATOM 154 N PRO A 12 5.369 -9.064 -5.596 1.00 0.00 N ATOM 155 CA PRO A 12 3.965 -9.340 -5.258 1.00 0.00 C ATOM 156 C PRO A 12 3.849 -10.748 -4.702 1.00 0.00 C ATOM 157 O PRO A 12 4.838 -11.477 -4.597 1.00 0.00 O ATOM 158 CB PRO A 12 3.360 -8.967 -6.607 1.00 0.00 C ATOM 159 CG PRO A 12 4.480 -9.072 -7.631 1.00 0.00 C ATOM 160 CD PRO A 12 5.749 -9.473 -6.898 1.00 0.00 C ATOM 0 HA PRO A 12 3.449 -8.810 -4.457 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.539 -9.637 -6.861 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.951 -7.957 -6.582 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.231 -9.810 -8.394 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.620 -8.119 -8.142 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.957 -10.541 -6.963 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.634 -8.953 -7.265 1.00 0.00 H new ATOM 168 N LYS A 13 2.667 -11.062 -4.171 1.00 0.00 N ATOM 169 CA LYS A 13 2.486 -12.261 -3.364 1.00 0.00 C ATOM 170 C LYS A 13 1.379 -13.136 -3.962 1.00 0.00 C ATOM 171 O LYS A 13 0.477 -12.619 -4.621 1.00 0.00 O ATOM 172 CB LYS A 13 2.120 -11.926 -1.919 1.00 0.00 C ATOM 173 CG LYS A 13 3.090 -10.956 -1.241 1.00 0.00 C ATOM 174 CD LYS A 13 3.652 -11.489 0.063 1.00 0.00 C ATOM 175 CE LYS A 13 2.638 -11.936 1.037 1.00 0.00 C ATOM 176 NZ LYS A 13 1.548 -10.962 1.186 1.00 0.00 N ATOM 0 H LYS A 13 1.823 -10.501 -4.287 1.00 0.00 H new ATOM 0 HA LYS A 13 3.436 -12.796 -3.366 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.119 -11.496 -1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.082 -12.849 -1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.913 -10.739 -1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.577 -10.013 -1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.316 -12.325 -0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.261 -10.712 0.525 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.227 -12.894 0.718 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.113 -12.099 2.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.991 -11.191 2.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.947 -10.006 1.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.933 -10.998 0.348 1.00 0.00 H new ATOM 190 N PRO A 14 1.255 -14.413 -3.508 1.00 0.00 N ATOM 191 CA PRO A 14 0.141 -15.275 -3.888 1.00 0.00 C ATOM 192 C PRO A 14 -1.190 -14.595 -3.549 1.00 0.00 C ATOM 193 O PRO A 14 -2.173 -14.760 -4.275 1.00 0.00 O ATOM 194 CB PRO A 14 0.530 -16.550 -3.147 1.00 0.00 C ATOM 195 CG PRO A 14 1.887 -16.297 -2.514 1.00 0.00 C ATOM 196 CD PRO A 14 2.489 -15.107 -3.230 1.00 0.00 C ATOM 0 HA PRO A 14 -0.023 -15.492 -4.944 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.211 -16.796 -2.386 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.576 -17.396 -3.833 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.785 -16.095 -1.448 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.529 -17.173 -2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.172 -14.532 -2.605 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.037 -15.382 -4.131 1.00 0.00 H new ATOM 204 N ALA A 15 -1.294 -14.175 -2.289 1.00 0.00 N ATOM 205 CA ALA A 15 -2.571 -13.779 -1.715 1.00 0.00 C ATOM 206 C ALA A 15 -2.356 -12.762 -0.594 1.00 0.00 C ATOM 207 O ALA A 15 -1.274 -12.184 -0.474 1.00 0.00 O ATOM 208 CB ALA A 15 -3.326 -15.002 -1.205 1.00 0.00 C ATOM 0 H ALA A 15 -0.504 -14.101 -1.648 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.174 -13.308 -2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.279 -14.689 -0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.506 -15.689 -2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.733 -15.503 -0.440 1.00 0.00 H new ATOM 214 N CYS A 16 -3.462 -12.354 0.024 1.00 0.00 N ATOM 215 CA CYS A 16 -3.474 -11.156 0.855 1.00 0.00 C ATOM 216 C CYS A 16 -4.350 -11.370 2.087 1.00 0.00 C ATOM 217 O CYS A 16 -5.306 -12.150 2.048 1.00 0.00 O ATOM 218 CB CYS A 16 -3.927 -9.936 0.054 1.00 0.00 C ATOM 219 SG CYS A 16 -2.874 -9.545 -1.365 1.00 0.00 S ATOM 0 H CYS A 16 -4.359 -12.835 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.456 -10.963 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.944 -10.105 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.959 -9.072 0.717 1.00 0.00 H new ATOM 224 N THR A 17 -4.188 -10.482 3.065 1.00 0.00 N ATOM 225 CA THR A 17 -5.184 -10.318 4.120 1.00 0.00 C ATOM 226 C THR A 17 -6.338 -9.453 3.622 1.00 0.00 C ATOM 227 O THR A 17 -6.237 -8.809 2.576 1.00 0.00 O ATOM 228 CB THR A 17 -4.548 -9.701 5.432 1.00 0.00 C ATOM 229 OG1 THR A 17 -3.514 -8.768 4.983 1.00 0.00 O ATOM 230 CG2 THR A 17 -3.996 -10.745 6.403 1.00 0.00 C ATOM 0 H THR A 17 -3.379 -9.867 3.149 1.00 0.00 H new ATOM 0 HA THR A 17 -5.567 -11.305 4.378 1.00 0.00 H new ATOM 0 HB THR A 17 -5.320 -9.196 6.012 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.087 -8.354 5.762 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.578 -10.244 7.276 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.800 -11.411 6.717 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.216 -11.325 5.909 1.00 0.00 H new ATOM 238 N LEU A 18 -7.484 -9.592 4.286 1.00 0.00 N ATOM 239 CA LEU A 18 -8.728 -9.036 3.757 1.00 0.00 C ATOM 240 C LEU A 18 -9.030 -7.691 4.401 1.00 0.00 C ATOM 241 O LEU A 18 -9.749 -6.864 3.835 1.00 0.00 O ATOM 242 CB LEU A 18 -9.831 -10.087 3.950 1.00 0.00 C ATOM 243 CG LEU A 18 -9.429 -11.544 3.792 1.00 0.00 C ATOM 244 CD1 LEU A 18 -10.685 -12.406 3.869 1.00 0.00 C ATOM 245 CD2 LEU A 18 -8.716 -11.775 2.468 1.00 0.00 C ATOM 0 H LEU A 18 -7.577 -10.077 5.178 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.651 -8.824 2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.252 -9.958 4.947 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.629 -9.876 3.238 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.738 -11.814 4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.413 -13.456 3.757 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.170 -12.257 4.834 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.371 -12.122 3.071 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.440 -12.826 2.382 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.379 -11.505 1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.818 -11.159 2.426 1.00 0.00 H new ATOM 257 N GLU A 19 -8.625 -7.549 5.660 1.00 0.00 N ATOM 258 CA GLU A 19 -9.077 -6.437 6.487 1.00 0.00 C ATOM 259 C GLU A 19 -8.639 -5.107 5.870 1.00 0.00 C ATOM 260 O GLU A 19 -7.545 -5.012 5.308 1.00 0.00 O ATOM 261 CB GLU A 19 -8.475 -6.623 7.884 1.00 0.00 C ATOM 262 CG GLU A 19 -7.089 -6.559 8.181 1.00 0.00 C ATOM 263 CD GLU A 19 -6.356 -7.862 8.294 1.00 0.00 C ATOM 264 OE1 GLU A 19 -6.690 -8.885 7.720 1.00 0.00 O ATOM 265 OE2 GLU A 19 -5.287 -7.747 8.932 1.00 0.00 O ATOM 0 H GLU A 19 -7.985 -8.190 6.129 1.00 0.00 H new ATOM 0 HA GLU A 19 -10.165 -6.420 6.552 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.954 -5.878 8.520 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.812 -7.600 8.229 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.604 -5.964 7.407 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.968 -6.020 9.121 1.00 0.00 H new ATOM 272 N TYR A 20 -9.605 -4.204 5.716 1.00 0.00 N ATOM 273 CA TYR A 20 -9.467 -3.091 4.777 1.00 0.00 C ATOM 274 C TYR A 20 -8.728 -1.934 5.434 1.00 0.00 C ATOM 275 O TYR A 20 -9.105 -1.449 6.498 1.00 0.00 O ATOM 276 CB TYR A 20 -10.839 -2.652 4.235 1.00 0.00 C ATOM 277 CG TYR A 20 -10.797 -1.444 3.318 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.419 -1.594 1.983 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.375 -0.230 3.702 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.499 -0.535 1.084 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.543 0.813 2.791 1.00 0.00 C ATOM 282 CZ TYR A 20 -11.025 0.679 1.503 1.00 0.00 C ATOM 283 OH TYR A 20 -11.101 1.692 0.588 1.00 0.00 O ATOM 0 H TYR A 20 -10.488 -4.220 6.226 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.876 -3.427 3.925 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.286 -3.487 3.695 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.494 -2.430 5.077 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.057 -2.552 1.640 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.698 -0.097 4.724 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.154 -0.657 0.068 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.067 1.712 3.079 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.489 2.486 1.011 1.00 0.00 H new ATOM 293 N ARG A 21 -7.558 -1.626 4.875 1.00 0.00 N ATOM 294 CA ARG A 21 -6.775 -0.486 5.344 1.00 0.00 C ATOM 295 C ARG A 21 -6.279 0.320 4.136 1.00 0.00 C ATOM 296 O ARG A 21 -5.247 -0.021 3.553 1.00 0.00 O ATOM 297 CB ARG A 21 -5.564 -0.947 6.175 1.00 0.00 C ATOM 298 CG ARG A 21 -5.792 -2.225 6.965 1.00 0.00 C ATOM 299 CD ARG A 21 -4.960 -3.351 6.448 1.00 0.00 C ATOM 300 NE ARG A 21 -4.331 -4.105 7.522 1.00 0.00 N ATOM 301 CZ ARG A 21 -3.234 -3.692 8.161 1.00 0.00 C ATOM 302 NH1 ARG A 21 -2.525 -2.655 7.728 1.00 0.00 N ATOM 303 NH2 ARG A 21 -2.810 -4.370 9.229 1.00 0.00 N ATOM 0 H ARG A 21 -7.136 -2.145 4.105 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.413 0.131 5.976 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.716 -1.094 5.507 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.290 -0.151 6.867 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.556 -2.051 8.015 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.846 -2.499 6.917 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.584 -4.019 5.854 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.191 -2.957 5.783 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.749 -4.993 7.800 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.815 -2.154 6.888 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.691 -2.360 8.235 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.322 -5.192 9.547 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.973 -4.066 9.727 1.00 0.00 H new ATOM 317 N PRO A 22 -7.119 1.233 3.586 1.00 0.00 N ATOM 318 CA PRO A 22 -6.897 1.781 2.244 1.00 0.00 C ATOM 319 C PRO A 22 -5.559 2.500 2.206 1.00 0.00 C ATOM 320 O PRO A 22 -5.256 3.344 3.049 1.00 0.00 O ATOM 321 CB PRO A 22 -8.209 2.519 2.070 1.00 0.00 C ATOM 322 CG PRO A 22 -8.776 2.746 3.457 1.00 0.00 C ATOM 323 CD PRO A 22 -7.946 1.983 4.459 1.00 0.00 C ATOM 0 HA PRO A 22 -6.745 1.130 1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.053 3.468 1.557 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.901 1.937 1.461 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.771 3.809 3.696 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.814 2.415 3.498 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.372 2.642 5.111 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.553 1.348 5.103 1.00 0.00 H new ATOM 331 N LEU A 23 -4.810 2.257 1.131 1.00 0.00 N ATOM 332 CA LEU A 23 -3.650 3.071 0.804 1.00 0.00 C ATOM 333 C LEU A 23 -3.740 3.586 -0.625 1.00 0.00 C ATOM 334 O LEU A 23 -4.086 2.844 -1.546 1.00 0.00 O ATOM 335 CB LEU A 23 -2.390 2.222 1.082 1.00 0.00 C ATOM 336 CG LEU A 23 -2.222 1.715 2.498 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.433 0.208 2.582 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.835 2.072 3.019 1.00 0.00 C ATOM 0 H LEU A 23 -4.990 1.499 0.472 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.602 3.966 1.424 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.401 1.364 0.410 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.513 2.817 0.825 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.980 2.196 3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.304 -0.120 3.613 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.440 -0.038 2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.705 -0.297 1.947 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.723 1.703 4.039 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.078 1.614 2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.710 3.155 3.009 1.00 0.00 H new ATOM 350 N CYS A 24 -3.757 4.920 -0.742 1.00 0.00 N ATOM 351 CA CYS A 24 -3.723 5.539 -2.068 1.00 0.00 C ATOM 352 C CYS A 24 -2.277 5.773 -2.494 1.00 0.00 C ATOM 353 O CYS A 24 -1.438 6.179 -1.692 1.00 0.00 O ATOM 354 CB CYS A 24 -4.550 6.818 -2.099 1.00 0.00 C ATOM 355 SG CYS A 24 -4.857 7.485 -3.753 1.00 0.00 S ATOM 0 H CYS A 24 -3.793 5.573 0.041 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.178 4.860 -2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.508 6.626 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.041 7.577 -1.505 1.00 0.00 H new ATOM 360 N GLY A 25 -2.077 5.786 -3.813 1.00 0.00 N ATOM 361 CA GLY A 25 -0.753 6.019 -4.371 1.00 0.00 C ATOM 362 C GLY A 25 -0.757 7.260 -5.256 1.00 0.00 C ATOM 363 O GLY A 25 -1.684 8.070 -5.200 1.00 0.00 O ATOM 0 H GLY A 25 -2.811 5.639 -4.506 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.029 6.142 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.439 5.152 -4.952 1.00 0.00 H new ATOM 367 N SER A 26 0.379 7.501 -5.907 1.00 0.00 N ATOM 368 CA SER A 26 0.605 8.768 -6.593 1.00 0.00 C ATOM 369 C SER A 26 -0.420 8.965 -7.702 1.00 0.00 C ATOM 370 O SER A 26 -0.752 10.094 -8.068 1.00 0.00 O ATOM 371 CB SER A 26 2.027 8.871 -7.127 1.00 0.00 C ATOM 372 OG SER A 26 2.211 10.045 -7.894 1.00 0.00 O ATOM 0 H SER A 26 1.152 6.839 -5.973 1.00 0.00 H new ATOM 0 HA SER A 26 0.478 9.570 -5.866 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.730 8.866 -6.294 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.251 7.997 -7.739 1.00 0.00 H new ATOM 0 HG SER A 26 3.134 10.081 -8.220 1.00 0.00 H new ATOM 378 N ASP A 27 -0.705 7.872 -8.409 1.00 0.00 N ATOM 379 CA ASP A 27 -1.591 7.915 -9.560 1.00 0.00 C ATOM 380 C ASP A 27 -2.973 8.420 -9.178 1.00 0.00 C ATOM 381 O ASP A 27 -3.798 8.736 -10.040 1.00 0.00 O ATOM 382 CB ASP A 27 -1.604 6.574 -10.301 1.00 0.00 C ATOM 383 CG ASP A 27 -2.297 5.478 -9.498 1.00 0.00 C ATOM 384 OD1 ASP A 27 -1.757 5.063 -8.451 1.00 0.00 O ATOM 385 OD2 ASP A 27 -3.547 5.429 -9.644 1.00 0.00 O ATOM 0 H ASP A 27 -0.332 6.946 -8.200 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.200 8.643 -10.271 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.110 6.695 -11.259 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.580 6.271 -10.518 1.00 0.00 H new ATOM 390 N ASN A 28 -3.297 8.311 -7.892 1.00 0.00 N ATOM 391 CA ASN A 28 -4.629 8.600 -7.398 1.00 0.00 C ATOM 392 C ASN A 28 -5.595 7.459 -7.734 1.00 0.00 C ATOM 393 O ASN A 28 -6.805 7.691 -7.848 1.00 0.00 O ATOM 394 CB ASN A 28 -5.129 9.979 -7.812 1.00 0.00 C ATOM 395 CG ASN A 28 -6.156 10.561 -6.858 1.00 0.00 C ATOM 396 OD1 ASN A 28 -5.993 11.842 -6.527 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -7.163 9.908 -6.539 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.640 8.020 -7.168 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.577 8.651 -6.310 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.280 10.660 -7.879 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.566 9.915 -8.809 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.245 8.929 -6.815 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.909 10.350 -6.001 1.00 0.00 H new ATOM 404 N LYS A 29 -5.135 6.237 -7.461 1.00 0.00 N ATOM 405 CA LYS A 29 -6.025 5.107 -7.225 1.00 0.00 C ATOM 406 C LYS A 29 -5.856 4.586 -5.804 1.00 0.00 C ATOM 407 O LYS A 29 -4.783 4.693 -5.208 1.00 0.00 O ATOM 408 CB LYS A 29 -5.798 3.972 -8.218 1.00 0.00 C ATOM 409 CG LYS A 29 -4.442 3.277 -8.097 1.00 0.00 C ATOM 410 CD LYS A 29 -4.036 2.540 -9.359 1.00 0.00 C ATOM 411 CE LYS A 29 -4.946 1.450 -9.758 1.00 0.00 C ATOM 412 NZ LYS A 29 -5.746 1.803 -10.937 1.00 0.00 N ATOM 0 H LYS A 29 -4.143 6.007 -7.398 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.043 5.471 -7.365 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.585 3.229 -8.085 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.899 4.367 -9.229 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.681 4.019 -7.856 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.475 2.572 -7.266 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.970 3.258 -10.177 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.037 2.127 -9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.365 0.552 -9.970 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.611 1.211 -8.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.371 1.009 -11.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.321 2.644 -10.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.114 2.006 -11.737 1.00 0.00 H new ATOM 426 N THR A 30 -6.838 3.794 -5.370 1.00 0.00 N ATOM 427 CA THR A 30 -6.841 3.279 -4.008 1.00 0.00 C ATOM 428 C THR A 30 -6.497 1.794 -3.998 1.00 0.00 C ATOM 429 O THR A 30 -6.446 1.144 -5.042 1.00 0.00 O ATOM 430 CB THR A 30 -8.230 3.534 -3.283 1.00 0.00 C ATOM 431 OG1 THR A 30 -8.955 4.519 -4.053 1.00 0.00 O ATOM 432 CG2 THR A 30 -8.100 3.879 -1.799 1.00 0.00 C ATOM 0 H THR A 30 -7.632 3.500 -5.939 1.00 0.00 H new ATOM 0 HA THR A 30 -6.077 3.822 -3.451 1.00 0.00 H new ATOM 0 HB THR A 30 -8.800 2.605 -3.259 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.820 4.695 -3.628 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.091 4.039 -1.374 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.609 3.058 -1.276 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.507 4.786 -1.687 1.00 0.00 H new ATOM 440 N TYR A 31 -6.154 1.296 -2.813 1.00 0.00 N ATOM 441 CA TYR A 31 -5.608 -0.052 -2.689 1.00 0.00 C ATOM 442 C TYR A 31 -6.190 -0.749 -1.469 1.00 0.00 C ATOM 443 O TYR A 31 -6.255 -0.188 -0.377 1.00 0.00 O ATOM 444 CB TYR A 31 -4.066 -0.015 -2.626 1.00 0.00 C ATOM 445 CG TYR A 31 -3.407 0.504 -3.884 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.626 -0.130 -5.108 1.00 0.00 C ATOM 447 CD2 TYR A 31 -2.699 1.710 -3.889 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.059 0.350 -6.284 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.079 2.175 -5.049 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.242 1.473 -6.242 1.00 0.00 C ATOM 451 OH TYR A 31 -1.676 1.898 -7.411 1.00 0.00 O ATOM 0 H TYR A 31 -6.243 1.801 -1.931 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.891 -0.623 -3.574 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.763 0.610 -1.786 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.697 -1.021 -2.425 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.249 -1.012 -5.143 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.631 2.290 -2.981 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.253 -0.147 -7.223 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.478 3.072 -5.023 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.876 2.848 -7.545 1.00 0.00 H new ATOM 461 N GLY A 32 -6.406 -2.062 -1.611 1.00 0.00 N ATOM 462 CA GLY A 32 -7.122 -2.815 -0.585 1.00 0.00 C ATOM 463 C GLY A 32 -6.401 -2.745 0.752 1.00 0.00 C ATOM 464 O GLY A 32 -6.994 -2.411 1.779 1.00 0.00 O ATOM 0 H GLY A 32 -6.100 -2.614 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.132 -2.419 -0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.219 -3.856 -0.895 1.00 0.00 H new ATOM 468 N ASN A 33 -5.071 -2.822 0.683 1.00 0.00 N ATOM 469 CA ASN A 33 -4.244 -2.722 1.877 1.00 0.00 C ATOM 470 C ASN A 33 -2.766 -2.673 1.498 1.00 0.00 C ATOM 471 O ASN A 33 -2.401 -2.113 0.462 1.00 0.00 O ATOM 472 CB ASN A 33 -4.592 -3.806 2.895 1.00 0.00 C ATOM 473 CG ASN A 33 -4.330 -5.212 2.395 1.00 0.00 C ATOM 474 OD1 ASN A 33 -3.680 -5.411 1.357 1.00 0.00 O ATOM 475 ND2 ASN A 33 -4.820 -6.205 3.140 1.00 0.00 N ATOM 0 H ASN A 33 -4.550 -2.953 -0.184 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.461 -1.781 2.383 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.014 -3.639 3.804 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.644 -3.715 3.165 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.665 -7.174 2.863 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.349 -5.994 3.986 1.00 0.00 H new ATOM 482 N LYS A 34 -1.923 -2.999 2.475 1.00 0.00 N ATOM 483 CA LYS A 34 -0.483 -2.931 2.288 1.00 0.00 C ATOM 484 C LYS A 34 -0.028 -3.986 1.278 1.00 0.00 C ATOM 485 O LYS A 34 0.801 -3.697 0.412 1.00 0.00 O ATOM 486 CB LYS A 34 0.276 -3.139 3.598 1.00 0.00 C ATOM 487 CG LYS A 34 -0.212 -4.335 4.416 1.00 0.00 C ATOM 488 CD LYS A 34 0.704 -5.541 4.310 1.00 0.00 C ATOM 489 CE LYS A 34 2.120 -5.271 4.623 1.00 0.00 C ATOM 490 NZ LYS A 34 2.564 -5.980 5.830 1.00 0.00 N ATOM 0 H LYS A 34 -2.215 -3.312 3.401 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.258 -1.932 1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.335 -3.272 3.375 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.188 -2.237 4.204 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.297 -4.042 5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.211 -4.614 4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.339 -6.317 4.983 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.640 -5.941 3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.741 -5.570 3.778 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.263 -4.199 4.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.564 -5.762 6.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.990 -5.676 6.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.453 -7.005 5.691 1.00 0.00 H new ATOM 504 N CYS A 35 -0.860 -5.022 1.151 1.00 0.00 N ATOM 505 CA CYS A 35 -0.698 -6.002 0.090 1.00 0.00 C ATOM 506 C CYS A 35 -0.947 -5.357 -1.273 1.00 0.00 C ATOM 507 O CYS A 35 -0.118 -5.478 -2.179 1.00 0.00 O ATOM 508 CB CYS A 35 -1.599 -7.215 0.306 1.00 0.00 C ATOM 509 SG CYS A 35 -1.170 -8.652 -0.710 1.00 0.00 S ATOM 0 H CYS A 35 -1.650 -5.199 1.772 1.00 0.00 H new ATOM 0 HA CYS A 35 0.331 -6.361 0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.557 -7.502 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.630 -6.930 0.095 1.00 0.00 H new ATOM 514 N ASN A 36 -2.200 -4.968 -1.494 1.00 0.00 N ATOM 515 CA ASN A 36 -2.662 -4.597 -2.824 1.00 0.00 C ATOM 516 C ASN A 36 -2.078 -3.244 -3.231 1.00 0.00 C ATOM 517 O ASN A 36 -1.709 -3.049 -4.394 1.00 0.00 O ATOM 518 CB ASN A 36 -4.183 -4.678 -2.935 1.00 0.00 C ATOM 519 CG ASN A 36 -4.718 -6.093 -2.823 1.00 0.00 C ATOM 520 OD1 ASN A 36 -5.086 -6.714 -3.832 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.699 -6.636 -1.606 1.00 0.00 N ATOM 0 H ASN A 36 -2.912 -4.902 -0.767 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.289 -5.323 -3.547 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.631 -4.065 -2.153 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.494 -4.254 -3.890 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.996 -7.603 -1.474 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.388 -6.085 -0.806 1.00 0.00 H new ATOM 528 N PHE A 37 -1.684 -2.478 -2.221 1.00 0.00 N ATOM 529 CA PHE A 37 -0.784 -1.335 -2.424 1.00 0.00 C ATOM 530 C PHE A 37 0.545 -1.819 -2.975 1.00 0.00 C ATOM 531 O PHE A 37 1.042 -1.303 -3.981 1.00 0.00 O ATOM 532 CB PHE A 37 -0.617 -0.484 -1.154 1.00 0.00 C ATOM 533 CG PHE A 37 0.465 0.550 -1.184 1.00 0.00 C ATOM 534 CD1 PHE A 37 0.294 1.639 -2.043 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.623 0.472 -0.406 1.00 0.00 C ATOM 536 CE1 PHE A 37 1.274 2.610 -2.173 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.645 1.416 -0.555 1.00 0.00 C ATOM 538 CZ PHE A 37 2.437 2.516 -1.405 1.00 0.00 C ATOM 0 H PHE A 37 -1.970 -2.622 -1.252 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.238 -0.670 -3.159 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.563 0.017 -0.952 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.426 -1.154 -0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.618 1.725 -2.615 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.730 -0.324 0.316 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.140 3.431 -2.861 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.579 1.301 -0.025 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.183 3.295 -1.465 1.00 0.00 H new ATOM 548 N CYS A 38 1.149 -2.791 -2.293 1.00 0.00 N ATOM 549 CA CYS A 38 2.549 -3.123 -2.540 1.00 0.00 C ATOM 550 C CYS A 38 2.687 -4.018 -3.766 1.00 0.00 C ATOM 551 O CYS A 38 3.705 -3.973 -4.466 1.00 0.00 O ATOM 552 CB CYS A 38 3.200 -3.740 -1.308 1.00 0.00 C ATOM 553 SG CYS A 38 3.689 -2.527 -0.048 1.00 0.00 S ATOM 0 H CYS A 38 0.697 -3.356 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 38 3.084 -2.197 -2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.507 -4.453 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.081 -4.302 -1.618 1.00 0.00 H new ATOM 558 N ASN A 39 1.572 -4.619 -4.169 1.00 0.00 N ATOM 559 CA ASN A 39 1.454 -5.218 -5.492 1.00 0.00 C ATOM 560 C ASN A 39 1.633 -4.150 -6.570 1.00 0.00 C ATOM 561 O ASN A 39 2.302 -4.381 -7.578 1.00 0.00 O ATOM 562 CB ASN A 39 0.165 -6.024 -5.628 1.00 0.00 C ATOM 563 CG ASN A 39 0.312 -7.475 -5.195 1.00 0.00 C ATOM 564 OD1 ASN A 39 0.699 -8.327 -6.021 1.00 0.00 O ATOM 565 ND2 ASN A 39 -0.326 -7.813 -4.072 1.00 0.00 N ATOM 0 H ASN A 39 0.734 -4.704 -3.594 1.00 0.00 H new ATOM 0 HA ASN A 39 2.257 -5.941 -5.633 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.615 -5.552 -5.031 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.166 -5.994 -6.666 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.511 -8.795 -3.867 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.628 -7.090 -3.419 1.00 0.00 H new ATOM 572 N ALA A 40 0.810 -3.109 -6.473 1.00 0.00 N ATOM 573 CA ALA A 40 0.693 -2.127 -7.541 1.00 0.00 C ATOM 574 C ALA A 40 1.916 -1.211 -7.560 1.00 0.00 C ATOM 575 O ALA A 40 2.360 -0.782 -8.628 1.00 0.00 O ATOM 576 CB ALA A 40 -0.594 -1.323 -7.380 1.00 0.00 C ATOM 0 H ALA A 40 0.215 -2.926 -5.665 1.00 0.00 H new ATOM 0 HA ALA A 40 0.650 -2.649 -8.497 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.669 -0.592 -8.185 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.451 -1.996 -7.419 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.582 -0.806 -6.420 1.00 0.00 H new ATOM 582 N VAL A 41 2.612 -1.174 -6.428 1.00 0.00 N ATOM 583 CA VAL A 41 3.941 -0.581 -6.363 1.00 0.00 C ATOM 584 C VAL A 41 4.939 -1.430 -7.146 1.00 0.00 C ATOM 585 O VAL A 41 5.671 -0.917 -7.995 1.00 0.00 O ATOM 586 CB VAL A 41 4.355 -0.350 -4.895 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.773 0.193 -4.764 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.363 0.545 -4.168 1.00 0.00 C ATOM 0 H VAL A 41 2.275 -1.549 -5.541 1.00 0.00 H new ATOM 0 HA VAL A 41 3.929 0.400 -6.838 1.00 0.00 H new ATOM 0 HB VAL A 41 4.343 -1.330 -4.417 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.012 0.337 -3.710 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.476 -0.516 -5.202 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.847 1.147 -5.286 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.687 0.685 -3.137 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.312 1.513 -4.667 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.378 0.079 -4.178 1.00 0.00 H new ATOM 598 N VAL A 42 5.118 -2.664 -6.686 1.00 0.00 N ATOM 599 CA VAL A 42 6.194 -3.513 -7.184 1.00 0.00 C ATOM 600 C VAL A 42 6.029 -3.775 -8.674 1.00 0.00 C ATOM 601 O VAL A 42 7.000 -3.999 -9.395 1.00 0.00 O ATOM 602 CB VAL A 42 6.290 -4.800 -6.337 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.013 -5.629 -6.389 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.497 -5.637 -6.728 1.00 0.00 C ATOM 0 H VAL A 42 4.534 -3.097 -5.971 1.00 0.00 H new ATOM 0 HA VAL A 42 7.148 -2.997 -7.076 1.00 0.00 H new ATOM 0 HB VAL A 42 6.421 -4.479 -5.304 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.134 -6.523 -5.777 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.180 -5.038 -6.008 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.810 -5.920 -7.420 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.532 -6.535 -6.111 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.418 -5.921 -7.778 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.407 -5.056 -6.576 1.00 0.00 H new ATOM 614 N GLU A 43 4.780 -3.736 -9.128 1.00 0.00 N ATOM 615 CA GLU A 43 4.502 -3.755 -10.564 1.00 0.00 C ATOM 616 C GLU A 43 5.062 -2.496 -11.219 1.00 0.00 C ATOM 617 O GLU A 43 5.567 -2.539 -12.342 1.00 0.00 O ATOM 618 CB GLU A 43 2.978 -3.833 -10.725 1.00 0.00 C ATOM 619 CG GLU A 43 2.224 -5.035 -10.692 1.00 0.00 C ATOM 620 CD GLU A 43 2.972 -6.320 -10.885 1.00 0.00 C ATOM 621 OE1 GLU A 43 3.689 -6.557 -11.841 1.00 0.00 O ATOM 622 OE2 GLU A 43 2.843 -7.092 -9.910 1.00 0.00 O ATOM 0 H GLU A 43 3.953 -3.692 -8.533 1.00 0.00 H new ATOM 0 HA GLU A 43 4.975 -4.609 -11.049 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.560 -3.194 -9.947 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.752 -3.362 -11.681 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.710 -5.085 -9.732 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.456 -4.973 -11.463 1.00 0.00 H new ATOM 629 N SER A 44 4.734 -1.352 -10.621 1.00 0.00 N ATOM 630 CA SER A 44 5.026 -0.064 -11.225 1.00 0.00 C ATOM 631 C SER A 44 6.525 0.184 -11.303 1.00 0.00 C ATOM 632 O SER A 44 6.988 1.078 -12.016 1.00 0.00 O ATOM 633 CB SER A 44 4.311 1.075 -10.508 1.00 0.00 C ATOM 634 OG SER A 44 4.759 1.214 -9.173 1.00 0.00 O ATOM 0 H SER A 44 4.265 -1.296 -9.717 1.00 0.00 H new ATOM 0 HA SER A 44 4.641 -0.093 -12.244 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.479 2.007 -11.047 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.237 0.892 -10.514 1.00 0.00 H new ATOM 0 HG SER A 44 5.275 0.421 -8.917 1.00 0.00 H new ATOM 640 N ASN A 45 7.277 -0.529 -10.471 1.00 0.00 N ATOM 641 CA ASN A 45 8.684 -0.227 -10.256 1.00 0.00 C ATOM 642 C ASN A 45 8.839 1.061 -9.452 1.00 0.00 C ATOM 643 O ASN A 45 9.607 1.949 -9.831 1.00 0.00 O ATOM 644 CB ASN A 45 9.479 -0.250 -11.559 1.00 0.00 C ATOM 645 CG ASN A 45 9.094 -1.393 -12.478 1.00 0.00 C ATOM 646 OD1 ASN A 45 8.919 -2.536 -12.030 1.00 0.00 O ATOM 647 ND2 ASN A 45 8.948 -1.091 -13.768 1.00 0.00 N ATOM 0 H ASN A 45 6.931 -1.324 -9.933 1.00 0.00 H new ATOM 0 HA ASN A 45 9.124 -1.020 -9.651 1.00 0.00 H new ATOM 0 HB2 ASN A 45 9.331 0.694 -12.083 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.542 -0.322 -11.327 1.00 0.00 H new ATOM 0 HD21 ASN A 45 8.681 -1.816 -14.434 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.103 -0.135 -14.089 1.00 0.00 H new ATOM 654 N GLY A 46 8.318 1.039 -8.226 1.00 0.00 N ATOM 655 CA GLY A 46 8.717 2.009 -7.209 1.00 0.00 C ATOM 656 C GLY A 46 8.394 3.426 -7.661 1.00 0.00 C ATOM 657 O GLY A 46 9.184 4.350 -7.473 1.00 0.00 O ATOM 0 H GLY A 46 7.621 0.362 -7.914 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.202 1.794 -6.273 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.785 1.919 -7.013 1.00 0.00 H new ATOM 661 N THR A 47 7.274 3.564 -8.369 1.00 0.00 N ATOM 662 CA THR A 47 6.948 4.814 -9.037 1.00 0.00 C ATOM 663 C THR A 47 5.509 5.225 -8.752 1.00 0.00 C ATOM 664 O THR A 47 5.197 6.416 -8.673 1.00 0.00 O ATOM 665 CB THR A 47 7.217 4.737 -10.596 1.00 0.00 C ATOM 666 OG1 THR A 47 7.287 6.123 -11.062 1.00 0.00 O ATOM 667 CG2 THR A 47 6.181 3.925 -11.370 1.00 0.00 C ATOM 0 H THR A 47 6.581 2.825 -8.492 1.00 0.00 H new ATOM 0 HA THR A 47 7.609 5.580 -8.631 1.00 0.00 H new ATOM 0 HB THR A 47 8.147 4.199 -10.781 1.00 0.00 H new ATOM 0 HG1 THR A 47 7.455 6.135 -12.027 1.00 0.00 H new ATOM 0 HG21 THR A 47 6.438 3.922 -12.429 1.00 0.00 H new ATOM 0 HG22 THR A 47 6.168 2.901 -10.997 1.00 0.00 H new ATOM 0 HG23 THR A 47 5.196 4.372 -11.237 1.00 0.00 H new ATOM 675 N LEU A 48 4.699 4.246 -8.363 1.00 0.00 N ATOM 676 CA LEU A 48 3.399 4.520 -7.755 1.00 0.00 C ATOM 677 C LEU A 48 3.579 5.299 -6.458 1.00 0.00 C ATOM 678 O LEU A 48 3.290 6.489 -6.376 1.00 0.00 O ATOM 679 CB LEU A 48 2.683 3.170 -7.584 1.00 0.00 C ATOM 680 CG LEU A 48 1.530 3.117 -6.597 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.423 4.082 -6.997 1.00 0.00 C ATOM 682 CD2 LEU A 48 0.994 1.690 -6.554 1.00 0.00 C ATOM 0 H LEU A 48 4.919 3.254 -8.457 1.00 0.00 H new ATOM 0 HA LEU A 48 2.776 5.157 -8.383 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.307 2.861 -8.559 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.424 2.431 -7.279 1.00 0.00 H new ATOM 0 HG LEU A 48 1.886 3.415 -5.611 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.390 4.023 -6.273 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.817 5.098 -7.019 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.048 3.816 -7.986 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.164 1.634 -5.849 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.647 1.402 -7.546 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.787 1.013 -6.236 1.00 0.00 H new ATOM 694 N THR A 49 3.971 4.583 -5.407 1.00 0.00 N ATOM 695 CA THR A 49 4.454 5.225 -4.191 1.00 0.00 C ATOM 696 C THR A 49 3.319 5.912 -3.446 1.00 0.00 C ATOM 697 O THR A 49 2.187 5.977 -3.926 1.00 0.00 O ATOM 698 CB THR A 49 5.672 6.188 -4.462 1.00 0.00 C ATOM 699 OG1 THR A 49 5.139 7.488 -4.851 1.00 0.00 O ATOM 700 CG2 THR A 49 6.662 5.650 -5.505 1.00 0.00 C ATOM 0 H THR A 49 3.963 3.564 -5.374 1.00 0.00 H new ATOM 0 HA THR A 49 4.838 4.440 -3.539 1.00 0.00 H new ATOM 0 HB THR A 49 6.256 6.270 -3.546 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.311 7.363 -5.360 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.473 6.365 -5.640 1.00 0.00 H new ATOM 0 HG22 THR A 49 7.070 4.699 -5.163 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.147 5.503 -6.454 1.00 0.00 H new ATOM 708 N LEU A 50 3.597 6.297 -2.200 1.00 0.00 N ATOM 709 CA LEU A 50 2.522 6.589 -1.244 1.00 0.00 C ATOM 710 C LEU A 50 2.207 8.076 -1.249 1.00 0.00 C ATOM 711 O LEU A 50 3.078 8.917 -1.030 1.00 0.00 O ATOM 712 CB LEU A 50 2.974 6.044 0.120 1.00 0.00 C ATOM 713 CG LEU A 50 1.942 5.924 1.217 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.741 5.101 0.767 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.594 5.256 2.429 1.00 0.00 C ATOM 0 H LEU A 50 4.541 6.413 -1.831 1.00 0.00 H new ATOM 0 HA LEU A 50 1.584 6.103 -1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.404 5.056 -0.042 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.776 6.685 0.486 1.00 0.00 H new ATOM 0 HG LEU A 50 1.585 6.922 1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.019 5.036 1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.274 5.579 -0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.069 4.099 0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.861 5.162 3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.954 4.266 2.149 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.431 5.863 2.772 1.00 0.00 H new ATOM 727 N SER A 51 0.985 8.397 -1.682 1.00 0.00 N ATOM 728 CA SER A 51 0.512 9.777 -1.616 1.00 0.00 C ATOM 729 C SER A 51 -0.121 10.044 -0.251 1.00 0.00 C ATOM 730 O SER A 51 0.138 11.078 0.369 1.00 0.00 O ATOM 731 CB SER A 51 -0.461 10.086 -2.744 1.00 0.00 C ATOM 732 OG SER A 51 -0.545 11.478 -2.993 1.00 0.00 O ATOM 0 H SER A 51 0.318 7.732 -2.075 1.00 0.00 H new ATOM 0 HA SER A 51 1.367 10.441 -1.741 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.143 9.572 -3.651 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.448 9.701 -2.489 1.00 0.00 H new ATOM 0 HG SER A 51 -1.177 11.642 -3.724 1.00 0.00 H new ATOM 738 N HIS A 52 -0.627 8.964 0.346 1.00 0.00 N ATOM 739 CA HIS A 52 -1.098 9.001 1.721 1.00 0.00 C ATOM 740 C HIS A 52 -1.724 7.658 2.101 1.00 0.00 C ATOM 741 O HIS A 52 -2.412 7.037 1.289 1.00 0.00 O ATOM 742 CB HIS A 52 -2.129 10.125 1.996 1.00 0.00 C ATOM 743 CG HIS A 52 -3.350 10.001 1.126 1.00 0.00 C ATOM 744 ND1 HIS A 52 -4.592 9.658 1.599 1.00 0.00 N ATOM 745 CD2 HIS A 52 -3.430 9.916 -0.226 1.00 0.00 C ATOM 746 CE1 HIS A 52 -5.395 9.412 0.577 1.00 0.00 C ATOM 747 NE2 HIS A 52 -4.719 9.572 -0.538 1.00 0.00 N ATOM 0 H HIS A 52 -0.719 8.054 -0.106 1.00 0.00 H new ATOM 0 HA HIS A 52 -0.219 9.210 2.330 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.427 10.094 3.044 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.661 11.095 1.826 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -4.854 9.602 2.583 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.626 10.088 -0.927 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.434 9.127 0.648 1.00 0.00 H new ATOM 756 N PHE A 53 -1.744 7.398 3.406 1.00 0.00 N ATOM 757 CA PHE A 53 -2.520 6.299 3.957 1.00 0.00 C ATOM 758 C PHE A 53 -4.007 6.498 3.661 1.00 0.00 C ATOM 759 O PHE A 53 -4.420 7.569 3.215 1.00 0.00 O ATOM 760 CB PHE A 53 -2.339 6.113 5.485 1.00 0.00 C ATOM 761 CG PHE A 53 -0.962 5.628 5.844 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.176 6.428 5.754 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.865 4.357 6.421 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.401 5.985 6.266 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.354 3.869 6.865 1.00 0.00 C ATOM 766 CZ PHE A 53 1.483 4.690 6.808 1.00 0.00 C ATOM 0 H PHE A 53 -1.228 7.938 4.101 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.142 5.399 3.472 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.530 7.060 5.989 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.079 5.402 5.852 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.112 7.399 5.285 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.751 3.748 6.522 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.269 6.627 6.245 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.430 2.863 7.251 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.428 4.327 7.184 1.00 0.00 H new ATOM 776 N GLY A 54 -4.813 5.609 4.242 1.00 0.00 N ATOM 777 CA GLY A 54 -6.260 5.742 4.193 1.00 0.00 C ATOM 778 C GLY A 54 -6.757 5.719 2.753 1.00 0.00 C ATOM 779 O GLY A 54 -5.995 5.508 1.813 1.00 0.00 O ATOM 0 H GLY A 54 -4.483 4.789 4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.723 4.931 4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.560 6.674 4.671 1.00 0.00 H new ATOM 783 N LYS A 55 -8.028 6.084 2.585 1.00 0.00 N ATOM 784 CA LYS A 55 -8.685 5.920 1.289 1.00 0.00 C ATOM 785 C LYS A 55 -8.657 7.230 0.513 1.00 0.00 C ATOM 786 O LYS A 55 -8.479 8.306 1.081 1.00 0.00 O ATOM 787 CB LYS A 55 -10.140 5.474 1.460 1.00 0.00 C ATOM 788 CG LYS A 55 -10.910 6.285 2.505 1.00 0.00 C ATOM 789 CD LYS A 55 -11.067 5.559 3.827 1.00 0.00 C ATOM 790 CE LYS A 55 -10.675 6.344 5.012 1.00 0.00 C ATOM 791 NZ LYS A 55 -11.653 7.393 5.328 1.00 0.00 N ATOM 0 H LYS A 55 -8.614 6.488 3.316 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.141 5.152 0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.651 5.555 0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.158 4.422 1.743 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.393 7.229 2.676 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.897 6.528 2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.108 5.255 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.470 4.647 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.569 5.678 5.868 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.700 6.799 4.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -11.338 7.920 6.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.736 8.044 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.578 6.959 5.519 1.00 0.00 H new ATOM 805 N CYS A 56 -8.803 7.122 -0.806 1.00 0.00 N ATOM 806 CA CYS A 56 -8.433 8.241 -1.687 1.00 0.00 C ATOM 807 C CYS A 56 -9.638 9.155 -1.885 1.00 0.00 C ATOM 808 O CYS A 56 -9.807 10.117 -1.121 1.00 0.00 O ATOM 809 CB CYS A 56 -7.896 7.718 -3.010 1.00 0.00 C ATOM 810 SG CYS A 56 -6.520 8.647 -3.725 1.00 0.00 S ATOM 811 OXT CYS A 56 -10.547 8.810 -2.657 1.00 0.00 O ATOM 0 H CYS A 56 -9.164 6.297 -1.284 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.638 8.825 -1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.577 6.685 -2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.713 7.703 -3.731 1.00 0.00 H new