USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 THR OG1 : rot 124:sc= 0.501 USER MOD Set 1.2: A 33 ASN : amide:sc= -3.56! C(o=-4.4!,f=-10!) USER MOD Set 1.3: A 36 ASN :FLIP amide:sc= -1.35 F(o=-5.2!,f=-4.4) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 51 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 11 TYR OH : rot 100:sc= -3.61! USER MOD Set 3.2: A 34 LYS NZ :NH3+ -139:sc= -0.939! (180deg=-2.12!) USER MOD Single : A 5 SER OG : rot -14:sc= 0.814 USER MOD Single : A 9 SER OG : rot 24:sc= 1.06 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc=-0.00883 USER MOD Single : A 28 ASN :FLIP amide:sc= -1.6 F(o=-3.2!,f=-1.6) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 31:sc= 1.32 USER MOD Single : A 31 TYR OH : rot 30:sc= -2.19! USER MOD Single : A 39 ASN : amide:sc= -0.227 K(o=-0.23,f=-3.9!) USER MOD Single : A 44 SER OG : rot -75:sc= 1.11 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -84:sc= 0.332 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0374 USER MOD Single : A 52 HIS : no HE2:sc= -8.62! C(o=-8.6!,f=-12!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.899 7.737 0.020 1.00 0.00 N ATOM 59 CA SER A 5 3.947 6.886 -0.745 1.00 0.00 C ATOM 60 C SER A 5 4.682 5.640 -1.237 1.00 0.00 C ATOM 61 O SER A 5 5.890 5.632 -1.365 1.00 0.00 O ATOM 62 CB SER A 5 3.404 7.668 -1.943 1.00 0.00 C ATOM 63 OG SER A 5 4.174 8.849 -2.124 1.00 0.00 O ATOM 0 HA SER A 5 3.115 6.596 -0.103 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.445 7.053 -2.842 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.357 7.925 -1.780 1.00 0.00 H new ATOM 0 HG SER A 5 4.718 9.010 -1.325 1.00 0.00 H new ATOM 69 N VAL A 6 3.967 4.585 -1.510 1.00 0.00 N ATOM 70 CA VAL A 6 4.636 3.343 -1.986 1.00 0.00 C ATOM 71 C VAL A 6 4.712 3.349 -3.514 1.00 0.00 C ATOM 72 O VAL A 6 4.014 4.088 -4.178 1.00 0.00 O ATOM 73 CB VAL A 6 3.835 2.126 -1.525 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.561 0.849 -1.953 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.702 2.151 -0.001 1.00 0.00 C ATOM 0 H VAL A 6 2.952 4.529 -1.425 1.00 0.00 H new ATOM 0 HA VAL A 6 5.644 3.297 -1.574 1.00 0.00 H new ATOM 0 HB VAL A 6 2.843 2.150 -1.976 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.991 -0.021 -1.625 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.657 0.832 -3.039 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.552 0.825 -1.501 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.131 1.283 0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.693 2.126 0.451 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.187 3.062 0.304 1.00 0.00 H new ATOM 85 N ASP A 7 5.555 2.525 -4.076 1.00 0.00 N ATOM 86 CA ASP A 7 5.674 2.475 -5.560 1.00 0.00 C ATOM 87 C ASP A 7 4.595 1.546 -6.119 1.00 0.00 C ATOM 88 O ASP A 7 4.260 0.541 -5.523 1.00 0.00 O ATOM 89 CB ASP A 7 7.057 1.944 -5.945 1.00 0.00 C ATOM 90 CG ASP A 7 7.333 2.255 -7.417 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.798 3.347 -7.695 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.075 1.393 -8.242 1.00 0.00 O ATOM 0 H ASP A 7 6.166 1.884 -3.570 1.00 0.00 H new ATOM 0 HA ASP A 7 5.545 3.476 -5.972 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.821 2.401 -5.317 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.105 0.869 -5.775 1.00 0.00 H new ATOM 97 N CYS A 8 4.042 1.872 -7.255 1.00 0.00 N ATOM 98 CA CYS A 8 2.980 1.003 -7.837 1.00 0.00 C ATOM 99 C CYS A 8 3.202 0.861 -9.348 1.00 0.00 C ATOM 100 O CYS A 8 2.269 0.902 -10.125 1.00 0.00 O ATOM 101 CB CYS A 8 1.617 1.645 -7.593 1.00 0.00 C ATOM 102 SG CYS A 8 1.111 1.337 -5.890 1.00 0.00 S ATOM 0 H CYS A 8 4.278 2.699 -7.804 1.00 0.00 H new ATOM 0 HA CYS A 8 3.019 0.020 -7.368 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.668 2.717 -7.781 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.880 1.235 -8.284 1.00 0.00 H new ATOM 107 N SER A 9 4.428 0.713 -9.774 1.00 0.00 N ATOM 108 CA SER A 9 4.699 0.593 -11.237 1.00 0.00 C ATOM 109 C SER A 9 4.688 -0.874 -11.672 1.00 0.00 C ATOM 110 O SER A 9 4.988 -1.196 -12.805 1.00 0.00 O ATOM 111 CB SER A 9 6.064 1.204 -11.551 1.00 0.00 C ATOM 112 OG SER A 9 6.619 0.558 -12.689 1.00 0.00 O ATOM 0 H SER A 9 5.252 0.670 -9.174 1.00 0.00 H new ATOM 0 HA SER A 9 3.918 1.124 -11.781 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.962 2.273 -11.739 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.730 1.093 -10.695 1.00 0.00 H new ATOM 0 HG SER A 9 5.898 0.175 -13.231 1.00 0.00 H new ATOM 118 N GLU A 10 4.351 -1.763 -10.787 1.00 0.00 N ATOM 119 CA GLU A 10 4.332 -3.209 -11.161 1.00 0.00 C ATOM 120 C GLU A 10 3.082 -3.889 -10.591 1.00 0.00 C ATOM 121 O GLU A 10 2.881 -5.076 -10.755 1.00 0.00 O ATOM 122 CB GLU A 10 5.581 -3.888 -10.600 1.00 0.00 C ATOM 123 CG GLU A 10 5.512 -3.912 -9.070 1.00 0.00 C ATOM 124 CD GLU A 10 6.407 -2.810 -8.502 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.709 -1.883 -9.236 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.776 -2.911 -7.345 1.00 0.00 O ATOM 0 H GLU A 10 4.088 -1.558 -9.823 1.00 0.00 H new ATOM 0 HA GLU A 10 4.316 -3.297 -12.247 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.659 -4.904 -10.986 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.474 -3.354 -10.925 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.484 -3.767 -8.739 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.832 -4.884 -8.696 1.00 0.00 H new ATOM 133 N TYR A 11 2.247 -3.149 -9.920 1.00 0.00 N ATOM 134 CA TYR A 11 1.021 -3.736 -9.334 1.00 0.00 C ATOM 135 C TYR A 11 -0.077 -3.782 -10.405 1.00 0.00 C ATOM 136 O TYR A 11 0.051 -3.166 -11.445 1.00 0.00 O ATOM 137 CB TYR A 11 0.608 -2.861 -8.145 1.00 0.00 C ATOM 138 CG TYR A 11 1.447 -3.258 -6.950 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.037 -4.301 -6.109 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.646 -2.587 -6.696 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.835 -4.669 -5.015 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.439 -2.951 -5.604 1.00 0.00 C ATOM 143 CZ TYR A 11 3.035 -3.992 -4.764 1.00 0.00 C ATOM 144 OH TYR A 11 3.819 -4.354 -3.688 1.00 0.00 O ATOM 0 H TYR A 11 2.367 -2.150 -9.753 1.00 0.00 H new ATOM 0 HA TYR A 11 1.191 -4.755 -8.988 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.756 -1.807 -8.380 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.452 -2.993 -7.926 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.110 -4.820 -6.302 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.961 -1.784 -7.346 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.524 -5.475 -4.366 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.364 -2.428 -5.410 1.00 0.00 H new ATOM 0 HH TYR A 11 4.556 -4.922 -3.996 1.00 0.00 H new ATOM 154 N PRO A 12 -1.109 -4.535 -10.129 1.00 0.00 N ATOM 155 CA PRO A 12 -1.254 -5.275 -8.866 1.00 0.00 C ATOM 156 C PRO A 12 -0.517 -6.616 -8.925 1.00 0.00 C ATOM 157 O PRO A 12 0.125 -6.946 -9.902 1.00 0.00 O ATOM 158 CB PRO A 12 -2.769 -5.478 -8.751 1.00 0.00 C ATOM 159 CG PRO A 12 -3.343 -5.352 -10.188 1.00 0.00 C ATOM 160 CD PRO A 12 -2.233 -4.729 -11.059 1.00 0.00 C ATOM 0 HA PRO A 12 -0.829 -4.750 -8.011 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.998 -6.456 -8.327 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.211 -4.732 -8.090 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.635 -6.328 -10.574 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.236 -4.727 -10.194 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.958 -5.386 -11.884 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.554 -3.784 -11.498 1.00 0.00 H new ATOM 168 N LYS A 13 -0.597 -7.381 -7.870 1.00 0.00 N ATOM 169 CA LYS A 13 0.105 -8.696 -7.834 1.00 0.00 C ATOM 170 C LYS A 13 -0.851 -9.771 -7.304 1.00 0.00 C ATOM 171 O LYS A 13 -1.603 -9.521 -6.382 1.00 0.00 O ATOM 172 CB LYS A 13 1.309 -8.575 -6.903 1.00 0.00 C ATOM 173 CG LYS A 13 2.501 -8.010 -7.676 1.00 0.00 C ATOM 174 CD LYS A 13 3.803 -8.408 -6.978 1.00 0.00 C ATOM 175 CE LYS A 13 4.762 -9.023 -8.001 1.00 0.00 C ATOM 176 NZ LYS A 13 6.059 -8.288 -7.973 1.00 0.00 N ATOM 0 H LYS A 13 -1.122 -7.150 -7.026 1.00 0.00 H new ATOM 0 HA LYS A 13 0.434 -8.975 -8.835 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.067 -7.925 -6.062 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.561 -9.551 -6.489 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.495 -8.387 -8.699 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.426 -6.924 -7.736 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.261 -7.535 -6.513 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.597 -9.122 -6.181 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.924 -10.077 -7.775 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.326 -8.974 -8.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.710 -8.706 -8.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.897 -7.288 -8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.476 -8.356 -7.023 1.00 0.00 H new ATOM 190 N PRO A 14 -0.800 -10.940 -7.901 1.00 0.00 N ATOM 191 CA PRO A 14 -1.663 -12.071 -7.505 1.00 0.00 C ATOM 192 C PRO A 14 -1.098 -12.774 -6.268 1.00 0.00 C ATOM 193 O PRO A 14 -1.503 -13.865 -5.915 1.00 0.00 O ATOM 194 CB PRO A 14 -1.625 -12.992 -8.727 1.00 0.00 C ATOM 195 CG PRO A 14 -0.332 -12.639 -9.501 1.00 0.00 C ATOM 196 CD PRO A 14 0.101 -11.237 -9.037 1.00 0.00 C ATOM 0 HA PRO A 14 -2.675 -11.766 -7.238 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.623 -14.039 -8.424 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.505 -12.843 -9.353 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.450 -13.371 -9.299 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.510 -12.651 -10.576 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.147 -11.224 -8.731 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.007 -10.502 -9.835 1.00 0.00 H new ATOM 204 N ALA A 15 -0.169 -12.149 -5.608 1.00 0.00 N ATOM 205 CA ALA A 15 0.434 -12.758 -4.388 1.00 0.00 C ATOM 206 C ALA A 15 1.128 -11.663 -3.573 1.00 0.00 C ATOM 207 O ALA A 15 2.071 -11.045 -4.026 1.00 0.00 O ATOM 208 CB ALA A 15 1.455 -13.820 -4.799 1.00 0.00 C ATOM 0 H ALA A 15 0.204 -11.234 -5.861 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.345 -13.225 -3.785 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.896 -14.265 -3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.959 -14.595 -5.384 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.239 -13.358 -5.399 1.00 0.00 H new ATOM 214 N CYS A 16 0.665 -11.411 -2.378 1.00 0.00 N ATOM 215 CA CYS A 16 1.295 -10.349 -1.545 1.00 0.00 C ATOM 216 C CYS A 16 2.573 -10.887 -0.901 1.00 0.00 C ATOM 217 O CYS A 16 2.663 -12.048 -0.553 1.00 0.00 O ATOM 218 CB CYS A 16 0.322 -9.907 -0.449 1.00 0.00 C ATOM 219 SG CYS A 16 -0.023 -8.145 -0.637 1.00 0.00 S ATOM 0 H CYS A 16 -0.121 -11.895 -1.944 1.00 0.00 H new ATOM 0 HA CYS A 16 1.539 -9.497 -2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.603 -10.480 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.750 -10.103 0.534 1.00 0.00 H new ATOM 224 N THR A 17 3.560 -10.049 -0.737 1.00 0.00 N ATOM 225 CA THR A 17 4.831 -10.509 -0.111 1.00 0.00 C ATOM 226 C THR A 17 4.540 -11.021 1.298 1.00 0.00 C ATOM 227 O THR A 17 3.473 -11.534 1.571 1.00 0.00 O ATOM 228 CB THR A 17 5.811 -9.337 -0.033 1.00 0.00 C ATOM 229 OG1 THR A 17 5.435 -8.479 1.037 1.00 0.00 O ATOM 230 CG2 THR A 17 5.781 -8.560 -1.348 1.00 0.00 C ATOM 0 H THR A 17 3.541 -9.066 -1.009 1.00 0.00 H new ATOM 0 HA THR A 17 5.267 -11.309 -0.709 1.00 0.00 H new ATOM 0 HB THR A 17 6.819 -9.714 0.141 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.192 -8.369 1.650 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.479 -7.725 -1.293 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.068 -9.220 -2.167 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.774 -8.181 -1.524 1.00 0.00 H new ATOM 238 N LEU A 18 5.472 -10.887 2.200 1.00 0.00 N ATOM 239 CA LEU A 18 5.226 -11.370 3.586 1.00 0.00 C ATOM 240 C LEU A 18 5.678 -10.313 4.596 1.00 0.00 C ATOM 241 O LEU A 18 5.036 -10.105 5.606 1.00 0.00 O ATOM 242 CB LEU A 18 6.000 -12.667 3.826 1.00 0.00 C ATOM 243 CG LEU A 18 6.020 -13.499 2.543 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.101 -12.964 1.602 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.323 -14.958 2.891 1.00 0.00 C ATOM 0 H LEU A 18 6.387 -10.467 2.039 1.00 0.00 H new ATOM 0 HA LEU A 18 4.159 -11.555 3.712 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.019 -12.441 4.141 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.536 -13.235 4.632 1.00 0.00 H new ATOM 0 HG LEU A 18 5.049 -13.434 2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.114 -13.558 0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.887 -11.924 1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.073 -13.029 2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.338 -15.554 1.979 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.294 -15.021 3.382 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.553 -15.340 3.561 1.00 0.00 H new ATOM 257 N GLU A 19 6.773 -9.644 4.342 1.00 0.00 N ATOM 258 CA GLU A 19 7.241 -8.606 5.308 1.00 0.00 C ATOM 259 C GLU A 19 6.040 -7.768 5.744 1.00 0.00 C ATOM 260 O GLU A 19 5.148 -7.496 4.964 1.00 0.00 O ATOM 261 CB GLU A 19 8.300 -7.715 4.648 1.00 0.00 C ATOM 262 CG GLU A 19 7.661 -6.859 3.554 1.00 0.00 C ATOM 263 CD GLU A 19 8.277 -7.218 2.200 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.343 -6.704 1.904 1.00 0.00 O ATOM 265 OE2 GLU A 19 7.674 -8.000 1.485 1.00 0.00 O ATOM 0 H GLU A 19 7.358 -9.770 3.516 1.00 0.00 H new ATOM 0 HA GLU A 19 7.690 -9.084 6.179 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.765 -7.074 5.397 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.091 -8.332 4.222 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.584 -7.024 3.531 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.817 -5.801 3.767 1.00 0.00 H new ATOM 272 N TYR A 20 5.981 -7.381 6.989 1.00 0.00 N ATOM 273 CA TYR A 20 4.805 -6.595 7.452 1.00 0.00 C ATOM 274 C TYR A 20 5.066 -5.093 7.337 1.00 0.00 C ATOM 275 O TYR A 20 5.765 -4.503 8.136 1.00 0.00 O ATOM 276 CB TYR A 20 4.485 -6.945 8.905 1.00 0.00 C ATOM 277 CG TYR A 20 3.117 -6.407 9.259 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.048 -6.552 8.362 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.916 -5.759 10.483 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.784 -6.049 8.689 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.652 -5.256 10.811 1.00 0.00 C ATOM 282 CZ TYR A 20 0.587 -5.399 9.914 1.00 0.00 C ATOM 283 OH TYR A 20 -0.660 -4.902 10.239 1.00 0.00 O ATOM 0 H TYR A 20 6.689 -7.573 7.698 1.00 0.00 H new ATOM 0 HA TYR A 20 3.957 -6.849 6.816 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.511 -8.026 9.045 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.238 -6.520 9.568 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.201 -7.053 7.417 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.737 -5.647 11.175 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.038 -6.162 7.998 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.498 -4.757 11.757 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.624 -4.482 11.124 1.00 0.00 H new ATOM 293 N ARG A 21 4.468 -4.472 6.360 1.00 0.00 N ATOM 294 CA ARG A 21 4.620 -3.003 6.181 1.00 0.00 C ATOM 295 C ARG A 21 3.215 -2.417 6.059 1.00 0.00 C ATOM 296 O ARG A 21 2.768 -2.093 4.976 1.00 0.00 O ATOM 297 CB ARG A 21 5.417 -2.715 4.907 1.00 0.00 C ATOM 298 CG ARG A 21 6.644 -3.627 4.859 1.00 0.00 C ATOM 299 CD ARG A 21 7.910 -2.772 4.789 1.00 0.00 C ATOM 300 NE ARG A 21 7.676 -1.613 3.883 1.00 0.00 N ATOM 301 CZ ARG A 21 8.600 -0.703 3.734 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.536 -0.865 2.839 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.588 0.367 4.481 1.00 0.00 N ATOM 0 H ARG A 21 3.872 -4.927 5.669 1.00 0.00 H new ATOM 0 HA ARG A 21 5.153 -2.561 7.023 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.793 -2.880 4.029 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.726 -1.670 4.886 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.671 -4.265 5.742 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.588 -4.285 3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.180 -2.420 5.785 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.746 -3.369 4.425 1.00 0.00 H new ATOM 0 HE ARG A 21 6.793 -1.530 3.379 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.545 -1.702 2.256 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.258 -0.154 2.722 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.857 0.492 5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.310 1.078 4.365 1.00 0.00 H new ATOM 317 N PRO A 22 2.546 -2.330 7.181 1.00 0.00 N ATOM 318 CA PRO A 22 1.158 -1.840 7.246 1.00 0.00 C ATOM 319 C PRO A 22 1.051 -0.380 6.858 1.00 0.00 C ATOM 320 O PRO A 22 1.483 0.485 7.581 1.00 0.00 O ATOM 321 CB PRO A 22 0.759 -2.054 8.714 1.00 0.00 C ATOM 322 CG PRO A 22 2.077 -2.177 9.507 1.00 0.00 C ATOM 323 CD PRO A 22 3.133 -2.663 8.498 1.00 0.00 C ATOM 0 HA PRO A 22 0.506 -2.365 6.548 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.161 -1.219 9.080 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.153 -2.953 8.825 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.363 -1.219 9.940 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.972 -2.881 10.332 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.089 -2.162 8.648 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.316 -3.733 8.595 1.00 0.00 H new ATOM 331 N LEU A 23 0.467 -0.086 5.724 1.00 0.00 N ATOM 332 CA LEU A 23 0.337 1.335 5.340 1.00 0.00 C ATOM 333 C LEU A 23 -1.098 1.778 5.601 1.00 0.00 C ATOM 334 O LEU A 23 -2.030 1.253 5.024 1.00 0.00 O ATOM 335 CB LEU A 23 0.667 1.499 3.861 1.00 0.00 C ATOM 336 CG LEU A 23 1.807 0.555 3.487 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.697 0.208 2.014 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.148 1.240 3.749 1.00 0.00 C ATOM 0 H LEU A 23 0.083 -0.762 5.063 1.00 0.00 H new ATOM 0 HA LEU A 23 1.026 1.945 5.924 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.213 1.282 3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.951 2.530 3.653 1.00 0.00 H new ATOM 0 HG LEU A 23 1.744 -0.352 4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.508 -0.466 1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.740 -0.278 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.764 1.119 1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.960 0.564 3.481 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.217 2.147 3.148 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.224 1.498 4.805 1.00 0.00 H new ATOM 350 N CYS A 24 -1.292 2.746 6.450 1.00 0.00 N ATOM 351 CA CYS A 24 -2.679 3.211 6.712 1.00 0.00 C ATOM 352 C CYS A 24 -3.074 4.063 5.529 1.00 0.00 C ATOM 353 O CYS A 24 -2.458 5.071 5.268 1.00 0.00 O ATOM 354 CB CYS A 24 -2.725 4.086 7.961 1.00 0.00 C ATOM 355 SG CYS A 24 -4.436 4.562 8.311 1.00 0.00 S ATOM 0 H CYS A 24 -0.559 3.230 6.968 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.342 2.358 6.858 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.307 3.546 8.810 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.112 4.976 7.816 1.00 0.00 H new ATOM 360 N GLY A 25 -4.066 3.691 4.788 1.00 0.00 N ATOM 361 CA GLY A 25 -4.397 4.543 3.634 1.00 0.00 C ATOM 362 C GLY A 25 -4.740 5.929 4.172 1.00 0.00 C ATOM 363 O GLY A 25 -4.490 6.231 5.320 1.00 0.00 O ATOM 0 H GLY A 25 -4.644 2.862 4.924 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.556 4.597 2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.238 4.128 3.079 1.00 0.00 H new ATOM 367 N SER A 26 -5.331 6.765 3.375 1.00 0.00 N ATOM 368 CA SER A 26 -5.705 8.115 3.879 1.00 0.00 C ATOM 369 C SER A 26 -7.132 8.054 4.427 1.00 0.00 C ATOM 370 O SER A 26 -7.562 8.909 5.176 1.00 0.00 O ATOM 371 CB SER A 26 -5.636 9.134 2.743 1.00 0.00 C ATOM 372 OG SER A 26 -5.938 10.426 3.253 1.00 0.00 O ATOM 0 H SER A 26 -5.572 6.578 2.402 1.00 0.00 H new ATOM 0 HA SER A 26 -5.014 8.419 4.665 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.642 9.130 2.295 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.341 8.867 1.956 1.00 0.00 H new ATOM 0 HG SER A 26 -5.893 11.083 2.527 1.00 0.00 H new ATOM 378 N ASP A 27 -7.871 7.042 4.052 1.00 0.00 N ATOM 379 CA ASP A 27 -9.273 6.912 4.538 1.00 0.00 C ATOM 380 C ASP A 27 -9.294 6.141 5.861 1.00 0.00 C ATOM 381 O ASP A 27 -10.344 5.872 6.408 1.00 0.00 O ATOM 382 CB ASP A 27 -10.105 6.158 3.499 1.00 0.00 C ATOM 383 CG ASP A 27 -9.319 4.948 2.990 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.683 4.295 3.802 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.365 4.694 1.798 1.00 0.00 O ATOM 0 H ASP A 27 -7.560 6.298 3.427 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.693 7.906 4.693 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.047 5.833 3.940 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.353 6.819 2.668 1.00 0.00 H new ATOM 390 N ASN A 28 -8.141 5.792 6.375 1.00 0.00 N ATOM 391 CA ASN A 28 -8.065 5.045 7.670 1.00 0.00 C ATOM 392 C ASN A 28 -8.226 3.543 7.431 1.00 0.00 C ATOM 393 O ASN A 28 -8.710 2.822 8.282 1.00 0.00 O ATOM 394 CB ASN A 28 -9.158 5.529 8.629 1.00 0.00 C ATOM 395 CG ASN A 28 -8.854 5.033 10.043 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.664 5.215 10.545 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -9.710 4.471 10.699 1.00 0.00 N flip ATOM 0 H ASN A 28 -7.238 5.995 5.947 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.088 5.233 8.115 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.210 6.618 8.618 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.131 5.160 8.304 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.641 4.328 10.307 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.497 4.142 11.641 1.00 0.00 H new ATOM 404 N LYS A 29 -7.805 3.055 6.300 1.00 0.00 N ATOM 405 CA LYS A 29 -7.918 1.593 6.043 1.00 0.00 C ATOM 406 C LYS A 29 -6.515 0.987 6.067 1.00 0.00 C ATOM 407 O LYS A 29 -5.740 1.148 5.145 1.00 0.00 O ATOM 408 CB LYS A 29 -8.569 1.346 4.681 1.00 0.00 C ATOM 409 CG LYS A 29 -9.685 0.303 4.823 1.00 0.00 C ATOM 410 CD LYS A 29 -9.227 -0.842 5.733 1.00 0.00 C ATOM 411 CE LYS A 29 -10.107 -2.070 5.489 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.841 -3.092 6.539 1.00 0.00 N ATOM 0 H LYS A 29 -7.389 3.601 5.545 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.539 1.130 6.810 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.976 2.277 4.288 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.822 0.998 3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.579 0.770 5.236 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.954 -0.088 3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.183 -1.084 5.534 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.290 -0.538 6.778 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.159 -1.785 5.503 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.903 -2.486 4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.440 -3.926 6.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.840 -3.372 6.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.057 -2.693 7.475 1.00 0.00 H new ATOM 426 N THR A 30 -6.175 0.309 7.126 1.00 0.00 N ATOM 427 CA THR A 30 -4.814 -0.288 7.231 1.00 0.00 C ATOM 428 C THR A 30 -4.634 -1.410 6.207 1.00 0.00 C ATOM 429 O THR A 30 -5.465 -2.286 6.074 1.00 0.00 O ATOM 430 CB THR A 30 -4.621 -0.871 8.633 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.659 0.175 9.592 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.271 -1.591 8.703 1.00 0.00 C ATOM 0 H THR A 30 -6.783 0.141 7.927 1.00 0.00 H new ATOM 0 HA THR A 30 -4.080 0.494 7.038 1.00 0.00 H new ATOM 0 HB THR A 30 -5.420 -1.581 8.847 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.249 0.889 9.274 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.132 -2.007 9.701 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.249 -2.396 7.968 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.470 -0.883 8.490 1.00 0.00 H new ATOM 440 N TYR A 31 -3.533 -1.403 5.509 1.00 0.00 N ATOM 441 CA TYR A 31 -3.261 -2.481 4.518 1.00 0.00 C ATOM 442 C TYR A 31 -2.158 -3.371 5.093 1.00 0.00 C ATOM 443 O TYR A 31 -1.106 -2.887 5.465 1.00 0.00 O ATOM 444 CB TYR A 31 -2.812 -1.861 3.193 1.00 0.00 C ATOM 445 CG TYR A 31 -4.031 -1.514 2.371 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.734 -0.330 2.626 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.462 -2.379 1.359 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.868 -0.012 1.867 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.593 -2.060 0.600 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.296 -0.877 0.854 1.00 0.00 C ATOM 451 OH TYR A 31 -7.412 -0.564 0.106 1.00 0.00 O ATOM 0 H TYR A 31 -2.805 -0.692 5.583 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.158 -3.071 4.329 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.217 -0.967 3.379 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.177 -2.559 2.647 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.402 0.338 3.407 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.921 -3.293 1.164 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.411 0.900 2.064 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.924 -2.727 -0.182 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.502 0.410 0.044 1.00 0.00 H new ATOM 461 N GLY A 32 -2.412 -4.658 5.197 1.00 0.00 N ATOM 462 CA GLY A 32 -1.412 -5.602 5.782 1.00 0.00 C ATOM 463 C GLY A 32 0.009 -5.136 5.486 1.00 0.00 C ATOM 464 O GLY A 32 0.788 -4.888 6.386 1.00 0.00 O ATOM 0 H GLY A 32 -3.283 -5.096 4.896 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.559 -5.673 6.860 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.565 -6.601 5.373 1.00 0.00 H new ATOM 468 N ASN A 33 0.359 -5.009 4.240 1.00 0.00 N ATOM 469 CA ASN A 33 1.736 -4.553 3.920 1.00 0.00 C ATOM 470 C ASN A 33 1.737 -3.693 2.665 1.00 0.00 C ATOM 471 O ASN A 33 0.719 -3.189 2.233 1.00 0.00 O ATOM 472 CB ASN A 33 2.667 -5.755 3.734 1.00 0.00 C ATOM 473 CG ASN A 33 2.123 -6.688 2.655 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.109 -6.410 2.048 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.767 -7.793 2.388 1.00 0.00 N ATOM 0 H ASN A 33 -0.241 -5.199 3.437 1.00 0.00 H new ATOM 0 HA ASN A 33 2.099 -3.952 4.754 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.664 -5.412 3.458 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.766 -6.296 4.675 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.418 -8.425 1.668 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.619 -8.023 2.900 1.00 0.00 H new ATOM 482 N LYS A 34 2.888 -3.500 2.099 1.00 0.00 N ATOM 483 CA LYS A 34 3.006 -2.653 0.896 1.00 0.00 C ATOM 484 C LYS A 34 2.181 -3.219 -0.262 1.00 0.00 C ATOM 485 O LYS A 34 1.301 -2.561 -0.758 1.00 0.00 O ATOM 486 CB LYS A 34 4.478 -2.569 0.493 1.00 0.00 C ATOM 487 CG LYS A 34 5.205 -3.884 0.813 1.00 0.00 C ATOM 488 CD LYS A 34 6.234 -4.191 -0.281 1.00 0.00 C ATOM 489 CE LYS A 34 5.564 -4.137 -1.657 1.00 0.00 C ATOM 490 NZ LYS A 34 5.940 -2.868 -2.343 1.00 0.00 N ATOM 0 H LYS A 34 3.766 -3.902 2.427 1.00 0.00 H new ATOM 0 HA LYS A 34 2.621 -1.659 1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.557 -2.354 -0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.958 -1.745 1.020 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.701 -3.809 1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.485 -4.699 0.886 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.051 -3.471 -0.236 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.669 -5.177 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.873 -4.993 -2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.481 -4.197 -1.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.108 -2.475 -2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.287 -2.184 -1.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.688 -3.059 -3.040 1.00 0.00 H new ATOM 504 N CYS A 35 2.455 -4.410 -0.717 1.00 0.00 N ATOM 505 CA CYS A 35 1.680 -4.955 -1.851 1.00 0.00 C ATOM 506 C CYS A 35 0.178 -4.793 -1.599 1.00 0.00 C ATOM 507 O CYS A 35 -0.557 -4.392 -2.476 1.00 0.00 O ATOM 508 CB CYS A 35 2.026 -6.427 -2.025 1.00 0.00 C ATOM 509 SG CYS A 35 1.795 -7.290 -0.456 1.00 0.00 S ATOM 0 H CYS A 35 3.182 -5.024 -0.349 1.00 0.00 H new ATOM 0 HA CYS A 35 1.934 -4.408 -2.759 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.394 -6.872 -2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.058 -6.532 -2.361 1.00 0.00 H new ATOM 514 N ASN A 36 -0.293 -5.102 -0.421 1.00 0.00 N ATOM 515 CA ASN A 36 -1.753 -4.955 -0.152 1.00 0.00 C ATOM 516 C ASN A 36 -2.178 -3.497 -0.370 1.00 0.00 C ATOM 517 O ASN A 36 -3.174 -3.216 -1.008 1.00 0.00 O ATOM 518 CB ASN A 36 -2.051 -5.350 1.294 1.00 0.00 C ATOM 519 CG ASN A 36 -2.481 -6.815 1.341 1.00 0.00 C ATOM 520 OD1 ASN A 36 -1.614 -7.714 1.700 1.00 0.00 O flip ATOM 521 ND2 ASN A 36 -3.614 -7.142 1.048 1.00 0.00 N flip ATOM 0 H ASN A 36 0.264 -5.447 0.361 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.306 -5.602 -0.833 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.167 -5.199 1.913 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.838 -4.715 1.701 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.292 -6.434 0.767 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.887 -8.124 1.083 1.00 0.00 H new ATOM 528 N PHE A 37 -1.435 -2.571 0.172 1.00 0.00 N ATOM 529 CA PHE A 37 -1.789 -1.127 0.023 1.00 0.00 C ATOM 530 C PHE A 37 -1.819 -0.734 -1.439 1.00 0.00 C ATOM 531 O PHE A 37 -2.692 -0.024 -1.899 1.00 0.00 O ATOM 532 CB PHE A 37 -0.731 -0.273 0.717 1.00 0.00 C ATOM 533 CG PHE A 37 -1.136 1.168 0.650 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.326 1.628 1.216 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.307 2.036 -0.043 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.686 2.976 1.077 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.653 3.383 -0.180 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.849 3.855 0.375 1.00 0.00 C ATOM 0 H PHE A 37 -0.591 -2.752 0.716 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.772 -0.968 0.467 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.620 -0.584 1.756 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.238 -0.413 0.238 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.967 0.949 1.759 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.611 1.670 -0.479 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.607 3.337 1.510 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.000 4.058 -0.713 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.126 4.893 0.263 1.00 0.00 H new ATOM 548 N CYS A 38 -0.851 -1.173 -2.158 1.00 0.00 N ATOM 549 CA CYS A 38 -0.781 -0.809 -3.601 1.00 0.00 C ATOM 550 C CYS A 38 -1.845 -1.576 -4.374 1.00 0.00 C ATOM 551 O CYS A 38 -2.267 -1.160 -5.429 1.00 0.00 O ATOM 552 CB CYS A 38 0.601 -1.098 -4.195 1.00 0.00 C ATOM 553 SG CYS A 38 0.582 -0.605 -5.928 1.00 0.00 S ATOM 0 H CYS A 38 -0.096 -1.771 -1.821 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.960 0.263 -3.685 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.371 -0.549 -3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.840 -2.157 -4.104 1.00 0.00 H new ATOM 558 N ASN A 39 -2.311 -2.678 -3.855 1.00 0.00 N ATOM 559 CA ASN A 39 -3.380 -3.418 -4.573 1.00 0.00 C ATOM 560 C ASN A 39 -4.613 -2.525 -4.571 1.00 0.00 C ATOM 561 O ASN A 39 -5.482 -2.631 -5.412 1.00 0.00 O ATOM 562 CB ASN A 39 -3.685 -4.734 -3.857 1.00 0.00 C ATOM 563 CG ASN A 39 -2.716 -5.815 -4.335 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.278 -5.796 -5.469 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.360 -6.763 -3.514 1.00 0.00 N ATOM 0 H ASN A 39 -2.001 -3.092 -2.976 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.071 -3.657 -5.590 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.595 -4.602 -2.779 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.712 -5.038 -4.057 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.714 -7.489 -3.823 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.728 -6.779 -2.563 1.00 0.00 H new ATOM 572 N ALA A 40 -4.671 -1.618 -3.632 1.00 0.00 N ATOM 573 CA ALA A 40 -5.813 -0.673 -3.558 1.00 0.00 C ATOM 574 C ALA A 40 -5.512 0.510 -4.480 1.00 0.00 C ATOM 575 O ALA A 40 -6.386 1.052 -5.126 1.00 0.00 O ATOM 576 CB ALA A 40 -5.954 -0.177 -2.119 1.00 0.00 C ATOM 0 H ALA A 40 -3.965 -1.494 -2.906 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.738 -1.161 -3.864 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.791 0.518 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.135 -1.025 -1.458 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.037 0.330 -1.817 1.00 0.00 H new ATOM 582 N VAL A 41 -4.267 0.904 -4.545 1.00 0.00 N ATOM 583 CA VAL A 41 -3.878 2.042 -5.427 1.00 0.00 C ATOM 584 C VAL A 41 -4.005 1.607 -6.890 1.00 0.00 C ATOM 585 O VAL A 41 -4.152 2.416 -7.784 1.00 0.00 O ATOM 586 CB VAL A 41 -2.422 2.420 -5.145 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.014 3.593 -6.036 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.266 2.818 -3.677 1.00 0.00 C ATOM 0 H VAL A 41 -3.499 0.483 -4.022 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.527 2.897 -5.235 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.783 1.563 -5.357 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.977 3.860 -5.833 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.117 3.308 -7.083 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.656 4.449 -5.828 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.228 3.086 -3.481 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.908 3.672 -3.461 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.551 1.980 -3.041 1.00 0.00 H new ATOM 598 N VAL A 42 -3.943 0.329 -7.129 1.00 0.00 N ATOM 599 CA VAL A 42 -4.054 -0.190 -8.524 1.00 0.00 C ATOM 600 C VAL A 42 -5.517 -0.483 -8.840 1.00 0.00 C ATOM 601 O VAL A 42 -5.959 -0.368 -9.964 1.00 0.00 O ATOM 602 CB VAL A 42 -3.226 -1.474 -8.663 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.753 -1.152 -8.449 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.660 -2.500 -7.619 1.00 0.00 C ATOM 0 H VAL A 42 -3.819 -0.387 -6.413 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.676 0.557 -9.222 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.382 -1.884 -9.661 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.163 -2.063 -8.547 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.427 -0.427 -9.194 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.613 -0.735 -7.452 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.064 -3.406 -7.729 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.512 -2.088 -6.621 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.714 -2.740 -7.760 1.00 0.00 H new ATOM 614 N GLU A 43 -6.271 -0.856 -7.847 1.00 0.00 N ATOM 615 CA GLU A 43 -7.700 -1.152 -8.061 1.00 0.00 C ATOM 616 C GLU A 43 -8.496 0.154 -8.009 1.00 0.00 C ATOM 617 O GLU A 43 -9.667 0.195 -8.329 1.00 0.00 O ATOM 618 CB GLU A 43 -8.194 -2.084 -6.954 1.00 0.00 C ATOM 619 CG GLU A 43 -7.805 -1.564 -5.590 1.00 0.00 C ATOM 620 CD GLU A 43 -9.009 -0.876 -4.948 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.222 0.291 -5.234 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.701 -1.527 -4.183 1.00 0.00 O ATOM 0 H GLU A 43 -5.948 -0.968 -6.886 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.835 -1.630 -9.031 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.278 -2.182 -7.014 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.776 -3.080 -7.100 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.462 -2.385 -4.960 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.976 -0.862 -5.679 1.00 0.00 H new ATOM 629 N SER A 44 -7.869 1.221 -7.594 1.00 0.00 N ATOM 630 CA SER A 44 -8.587 2.524 -7.506 1.00 0.00 C ATOM 631 C SER A 44 -8.023 3.497 -8.544 1.00 0.00 C ATOM 632 O SER A 44 -8.207 4.695 -8.448 1.00 0.00 O ATOM 633 CB SER A 44 -8.389 3.110 -6.109 1.00 0.00 C ATOM 634 OG SER A 44 -7.025 3.478 -5.946 1.00 0.00 O ATOM 0 H SER A 44 -6.889 1.246 -7.312 1.00 0.00 H new ATOM 0 HA SER A 44 -9.648 2.367 -7.698 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.032 3.980 -5.972 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.674 2.380 -5.351 1.00 0.00 H new ATOM 0 HG SER A 44 -6.483 2.673 -5.811 1.00 0.00 H new ATOM 640 N ASN A 45 -7.323 2.998 -9.525 1.00 0.00 N ATOM 641 CA ASN A 45 -6.736 3.898 -10.555 1.00 0.00 C ATOM 642 C ASN A 45 -5.593 4.700 -9.926 1.00 0.00 C ATOM 643 O ASN A 45 -5.014 5.568 -10.548 1.00 0.00 O ATOM 644 CB ASN A 45 -7.802 4.866 -11.075 1.00 0.00 C ATOM 645 CG ASN A 45 -8.105 4.549 -12.539 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.854 3.638 -12.833 1.00 0.00 O ATOM 647 ND2 ASN A 45 -7.553 5.267 -13.477 1.00 0.00 N ATOM 0 H ASN A 45 -7.132 2.005 -9.657 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.362 3.298 -11.385 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.710 4.780 -10.477 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.453 5.894 -10.979 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.750 5.064 -14.457 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.924 6.032 -13.231 1.00 0.00 H new ATOM 654 N GLY A 46 -5.265 4.417 -8.695 1.00 0.00 N ATOM 655 CA GLY A 46 -4.167 5.161 -8.021 1.00 0.00 C ATOM 656 C GLY A 46 -4.727 6.440 -7.403 1.00 0.00 C ATOM 657 O GLY A 46 -3.994 7.331 -7.022 1.00 0.00 O ATOM 0 H GLY A 46 -5.713 3.699 -8.126 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.712 4.540 -7.249 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.383 5.403 -8.738 1.00 0.00 H new ATOM 661 N THR A 47 -6.022 6.534 -7.293 1.00 0.00 N ATOM 662 CA THR A 47 -6.633 7.750 -6.690 1.00 0.00 C ATOM 663 C THR A 47 -6.566 7.638 -5.168 1.00 0.00 C ATOM 664 O THR A 47 -6.822 8.585 -4.452 1.00 0.00 O ATOM 665 CB THR A 47 -8.096 7.859 -7.127 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.861 6.865 -6.460 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.196 7.656 -8.639 1.00 0.00 C ATOM 0 H THR A 47 -6.685 5.820 -7.595 1.00 0.00 H new ATOM 0 HA THR A 47 -6.091 8.636 -7.021 1.00 0.00 H new ATOM 0 HB THR A 47 -8.480 8.846 -6.871 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.799 6.020 -6.952 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.238 7.734 -8.948 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.608 8.420 -9.148 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.813 6.669 -8.900 1.00 0.00 H new ATOM 675 N LEU A 48 -6.229 6.479 -4.667 1.00 0.00 N ATOM 676 CA LEU A 48 -6.149 6.289 -3.208 1.00 0.00 C ATOM 677 C LEU A 48 -4.830 6.860 -2.692 1.00 0.00 C ATOM 678 O LEU A 48 -3.760 6.498 -3.139 1.00 0.00 O ATOM 679 CB LEU A 48 -6.225 4.781 -2.917 1.00 0.00 C ATOM 680 CG LEU A 48 -5.593 4.447 -1.561 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.659 4.503 -0.480 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.004 3.041 -1.610 1.00 0.00 C ATOM 0 H LEU A 48 -6.005 5.653 -5.221 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.969 6.805 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.266 4.458 -2.926 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.713 4.229 -3.706 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.806 5.168 -1.339 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.211 4.266 0.485 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.089 5.504 -0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.443 3.779 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.554 2.801 -0.647 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.794 2.323 -1.830 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.242 2.992 -2.388 1.00 0.00 H new ATOM 694 N THR A 49 -4.905 7.711 -1.717 1.00 0.00 N ATOM 695 CA THR A 49 -3.670 8.271 -1.115 1.00 0.00 C ATOM 696 C THR A 49 -3.625 7.758 0.313 1.00 0.00 C ATOM 697 O THR A 49 -4.644 7.411 0.870 1.00 0.00 O ATOM 698 CB THR A 49 -3.717 9.800 -1.124 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.332 10.259 0.073 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.522 10.282 -2.331 1.00 0.00 C ATOM 0 H THR A 49 -5.776 8.047 -1.306 1.00 0.00 H new ATOM 0 HA THR A 49 -2.786 7.970 -1.676 1.00 0.00 H new ATOM 0 HB THR A 49 -2.703 10.195 -1.188 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.362 11.239 0.071 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.554 11.372 -2.335 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.050 9.929 -3.248 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.537 9.889 -2.272 1.00 0.00 H new ATOM 708 N LEU A 50 -2.478 7.657 0.910 1.00 0.00 N ATOM 709 CA LEU A 50 -2.450 7.110 2.282 1.00 0.00 C ATOM 710 C LEU A 50 -2.376 8.233 3.323 1.00 0.00 C ATOM 711 O LEU A 50 -2.617 9.384 3.021 1.00 0.00 O ATOM 712 CB LEU A 50 -1.288 6.103 2.376 1.00 0.00 C ATOM 713 CG LEU A 50 -0.041 6.665 3.064 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.366 5.681 4.149 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.091 6.775 2.037 1.00 0.00 C ATOM 0 H LEU A 50 -1.576 7.924 0.516 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.376 6.579 2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.626 5.221 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.021 5.775 1.371 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.241 7.649 3.488 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.254 6.051 4.661 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.448 5.573 4.866 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.584 4.713 3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.983 7.175 2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.310 5.788 1.630 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.786 7.441 1.230 1.00 0.00 H new ATOM 727 N SER A 51 -2.070 7.906 4.550 1.00 0.00 N ATOM 728 CA SER A 51 -2.013 8.946 5.604 1.00 0.00 C ATOM 729 C SER A 51 -0.692 8.824 6.362 1.00 0.00 C ATOM 730 O SER A 51 -0.154 9.799 6.848 1.00 0.00 O ATOM 731 CB SER A 51 -3.177 8.747 6.584 1.00 0.00 C ATOM 732 OG SER A 51 -4.032 9.883 6.547 1.00 0.00 O ATOM 0 H SER A 51 -1.857 6.959 4.863 1.00 0.00 H new ATOM 0 HA SER A 51 -2.086 9.932 5.146 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.737 7.849 6.322 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.794 8.600 7.594 1.00 0.00 H new ATOM 0 HG SER A 51 -4.776 9.753 7.172 1.00 0.00 H new ATOM 738 N HIS A 52 -0.161 7.634 6.474 1.00 0.00 N ATOM 739 CA HIS A 52 1.122 7.469 7.209 1.00 0.00 C ATOM 740 C HIS A 52 1.562 6.005 7.158 1.00 0.00 C ATOM 741 O HIS A 52 0.782 5.098 7.393 1.00 0.00 O ATOM 742 CB HIS A 52 0.929 7.890 8.667 1.00 0.00 C ATOM 743 CG HIS A 52 -0.008 6.928 9.341 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.369 6.176 10.444 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.307 6.577 9.075 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.687 5.418 10.795 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.733 5.625 9.994 1.00 0.00 N ATOM 0 H HIS A 52 -0.559 6.777 6.090 1.00 0.00 H new ATOM 0 HA HIS A 52 1.886 8.092 6.745 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.889 7.904 9.184 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.527 8.902 8.715 1.00 0.00 H new ATOM 0 HD1 HIS A 52 1.279 6.194 10.905 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.908 6.979 8.273 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.687 4.726 11.624 1.00 0.00 H new ATOM 755 N PHE A 53 2.806 5.768 6.850 1.00 0.00 N ATOM 756 CA PHE A 53 3.303 4.368 6.783 1.00 0.00 C ATOM 757 C PHE A 53 3.175 3.706 8.156 1.00 0.00 C ATOM 758 O PHE A 53 3.850 4.064 9.101 1.00 0.00 O ATOM 759 CB PHE A 53 4.769 4.357 6.359 1.00 0.00 C ATOM 760 CG PHE A 53 4.870 4.615 4.875 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.760 5.922 4.384 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.070 3.550 3.988 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.851 6.164 3.009 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.160 3.792 2.613 1.00 0.00 C ATOM 765 CZ PHE A 53 5.050 5.099 2.123 1.00 0.00 C ATOM 0 H PHE A 53 3.501 6.485 6.642 1.00 0.00 H new ATOM 0 HA PHE A 53 2.708 3.818 6.054 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.323 5.118 6.909 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.221 3.396 6.603 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.605 6.744 5.067 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.155 2.542 4.365 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.768 7.172 2.631 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.314 2.970 1.929 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.119 5.285 1.061 1.00 0.00 H new ATOM 775 N GLY A 54 2.313 2.740 8.264 1.00 0.00 N ATOM 776 CA GLY A 54 2.114 2.031 9.548 1.00 0.00 C ATOM 777 C GLY A 54 0.645 1.641 9.664 1.00 0.00 C ATOM 778 O GLY A 54 -0.150 1.891 8.779 1.00 0.00 O ATOM 0 H GLY A 54 1.727 2.407 7.499 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.746 1.144 9.592 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.403 2.670 10.382 1.00 0.00 H new ATOM 782 N LYS A 55 0.278 1.054 10.753 1.00 0.00 N ATOM 783 CA LYS A 55 -1.152 0.669 10.945 1.00 0.00 C ATOM 784 C LYS A 55 -1.910 1.867 11.520 1.00 0.00 C ATOM 785 O LYS A 55 -1.481 2.484 12.475 1.00 0.00 O ATOM 786 CB LYS A 55 -1.287 -0.530 11.900 1.00 0.00 C ATOM 787 CG LYS A 55 0.025 -0.786 12.645 1.00 0.00 C ATOM 788 CD LYS A 55 -0.215 -1.794 13.770 1.00 0.00 C ATOM 789 CE LYS A 55 0.299 -1.214 15.089 1.00 0.00 C ATOM 790 NZ LYS A 55 1.772 -1.417 15.176 1.00 0.00 N ATOM 0 H LYS A 55 0.900 0.819 11.527 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.568 0.378 9.980 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.086 -0.341 12.617 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.569 -1.419 11.336 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.779 -1.167 11.956 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.411 0.147 13.055 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.278 -2.021 13.849 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.295 -2.731 13.549 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.063 -0.152 15.149 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.197 -1.699 15.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.124 -1.024 16.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.985 -2.434 15.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.236 -0.935 14.380 1.00 0.00 H new ATOM 804 N CYS A 56 -3.027 2.206 10.936 1.00 0.00 N ATOM 805 CA CYS A 56 -3.817 3.371 11.433 1.00 0.00 C ATOM 806 C CYS A 56 -3.824 3.378 12.964 1.00 0.00 C ATOM 807 O CYS A 56 -3.649 4.444 13.533 1.00 0.00 O ATOM 808 CB CYS A 56 -5.258 3.267 10.922 1.00 0.00 C ATOM 809 SG CYS A 56 -5.254 2.915 9.145 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.006 2.319 13.542 1.00 0.00 O ATOM 0 H CYS A 56 -3.429 1.724 10.132 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.363 4.293 11.069 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.787 2.479 11.457 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.791 4.198 11.117 1.00 0.00 H new