USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 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 44 SER OG : rot -92:sc= 0.35 USER MOD Set 1.2: A 47 THR OG1 : rot -111:sc= 1.38 USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 33 ASN : amide:sc= -0.193 K(o=-0.12,f=-3.4!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.071 X(o=-0.12,f=-0.27) USER MOD Set 3.1: A 29 LYS NZ :NH3+ 162:sc= -0.352 (180deg=-0.697) USER MOD Set 3.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -7:sc= 0.75 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -81:sc= -0.82 USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 0.216 (180deg=0.211) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0201 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.798 K(o=-0.8,f=-3) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.476 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -2.29 K(o=-2.3,f=-3!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 131:sc= -0.0505 USER MOD Single : A 52 HIS : no HE2:sc= -3.05 X(o=-3,f=-3.2!) USER MOD Single : A 55 LYS NZ :NH3+ -163:sc= -0.0258 (180deg=-0.255) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.114 5.753 4.437 1.00 0.00 N ATOM 59 CA SER A 5 5.759 4.658 3.731 1.00 0.00 C ATOM 60 C SER A 5 5.515 3.335 4.460 1.00 0.00 C ATOM 61 O SER A 5 6.368 2.868 5.218 1.00 0.00 O ATOM 62 CB SER A 5 7.243 4.911 3.520 1.00 0.00 C ATOM 63 OG SER A 5 7.711 5.976 4.330 1.00 0.00 O ATOM 0 HA SER A 5 5.310 4.592 2.740 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.803 4.005 3.750 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.428 5.143 2.471 1.00 0.00 H new ATOM 0 HG SER A 5 6.952 6.403 4.779 1.00 0.00 H new ATOM 69 N VAL A 6 4.502 2.611 3.991 1.00 0.00 N ATOM 70 CA VAL A 6 4.424 1.164 4.215 1.00 0.00 C ATOM 71 C VAL A 6 5.614 0.473 3.568 1.00 0.00 C ATOM 72 O VAL A 6 6.350 1.064 2.780 1.00 0.00 O ATOM 73 CB VAL A 6 3.056 0.645 3.725 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.947 -0.873 3.778 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.907 1.298 4.480 1.00 0.00 C ATOM 0 H VAL A 6 3.725 2.998 3.455 1.00 0.00 H new ATOM 0 HA VAL A 6 4.484 0.931 5.278 1.00 0.00 H new ATOM 0 HB VAL A 6 2.982 0.931 2.676 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.964 -1.180 3.422 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.717 -1.315 3.145 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.083 -1.212 4.805 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.959 0.908 4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.998 1.077 5.543 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.940 2.377 4.330 1.00 0.00 H new ATOM 85 N ASP A 7 5.782 -0.805 3.897 1.00 0.00 N ATOM 86 CA ASP A 7 6.928 -1.566 3.422 1.00 0.00 C ATOM 87 C ASP A 7 6.502 -2.544 2.331 1.00 0.00 C ATOM 88 O ASP A 7 5.401 -3.096 2.375 1.00 0.00 O ATOM 89 CB ASP A 7 7.692 -2.213 4.575 1.00 0.00 C ATOM 90 CG ASP A 7 9.199 -2.097 4.437 1.00 0.00 C ATOM 91 OD1 ASP A 7 9.730 -1.011 4.164 1.00 0.00 O ATOM 92 OD2 ASP A 7 9.855 -3.142 4.641 1.00 0.00 O ATOM 0 H ASP A 7 5.140 -1.332 4.489 1.00 0.00 H new ATOM 0 HA ASP A 7 7.641 -0.883 2.960 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.383 -1.749 5.512 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.420 -3.267 4.636 1.00 0.00 H new ATOM 97 N CYS A 8 7.282 -2.573 1.252 1.00 0.00 N ATOM 98 CA CYS A 8 6.848 -3.220 0.019 1.00 0.00 C ATOM 99 C CYS A 8 7.918 -4.192 -0.471 1.00 0.00 C ATOM 100 O CYS A 8 8.063 -4.426 -1.670 1.00 0.00 O ATOM 101 CB CYS A 8 6.492 -2.194 -1.054 1.00 0.00 C ATOM 102 SG CYS A 8 5.260 -0.969 -0.546 1.00 0.00 S ATOM 0 H CYS A 8 8.213 -2.158 1.208 1.00 0.00 H new ATOM 0 HA CYS A 8 5.941 -3.787 0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.401 -1.673 -1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.120 -2.721 -1.933 1.00 0.00 H new ATOM 107 N SER A 9 8.846 -4.500 0.438 1.00 0.00 N ATOM 108 CA SER A 9 10.027 -5.271 0.093 1.00 0.00 C ATOM 109 C SER A 9 9.659 -6.701 -0.295 1.00 0.00 C ATOM 110 O SER A 9 10.510 -7.454 -0.779 1.00 0.00 O ATOM 111 CB SER A 9 11.057 -5.256 1.217 1.00 0.00 C ATOM 112 OG SER A 9 12.249 -4.607 0.817 1.00 0.00 O ATOM 0 H SER A 9 8.796 -4.223 1.418 1.00 0.00 H new ATOM 0 HA SER A 9 10.483 -4.794 -0.775 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.640 -4.750 2.088 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.282 -6.279 1.520 1.00 0.00 H new ATOM 0 HG SER A 9 12.889 -4.612 1.559 1.00 0.00 H new ATOM 118 N GLU A 10 8.500 -7.147 0.181 1.00 0.00 N ATOM 119 CA GLU A 10 8.196 -8.573 0.249 1.00 0.00 C ATOM 120 C GLU A 10 7.111 -8.931 -0.757 1.00 0.00 C ATOM 121 O GLU A 10 6.238 -9.756 -0.494 1.00 0.00 O ATOM 122 CB GLU A 10 7.752 -8.870 1.688 1.00 0.00 C ATOM 123 CG GLU A 10 8.342 -8.294 2.843 1.00 0.00 C ATOM 124 CD GLU A 10 8.138 -6.823 3.063 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.939 -6.487 2.903 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.052 -6.006 3.022 1.00 0.00 O ATOM 0 H GLU A 10 7.755 -6.541 0.526 1.00 0.00 H new ATOM 0 HA GLU A 10 9.068 -9.176 -0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.691 -8.623 1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.833 -9.950 1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.958 -8.822 3.716 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.415 -8.483 2.803 1.00 0.00 H new ATOM 133 N TYR A 11 7.163 -8.272 -1.913 1.00 0.00 N ATOM 134 CA TYR A 11 6.049 -8.325 -2.858 1.00 0.00 C ATOM 135 C TYR A 11 6.586 -8.559 -4.276 1.00 0.00 C ATOM 136 O TYR A 11 7.730 -8.189 -4.563 1.00 0.00 O ATOM 137 CB TYR A 11 5.216 -7.032 -2.793 1.00 0.00 C ATOM 138 CG TYR A 11 4.510 -6.820 -1.468 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.229 -6.360 -0.361 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.225 -7.325 -1.248 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.629 -6.238 0.888 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.612 -7.221 0.000 1.00 0.00 C ATOM 143 CZ TYR A 11 3.319 -6.666 1.065 1.00 0.00 C ATOM 144 OH TYR A 11 2.759 -6.518 2.303 1.00 0.00 O ATOM 0 H TYR A 11 7.953 -7.702 -2.215 1.00 0.00 H new ATOM 0 HA TYR A 11 5.395 -9.154 -2.588 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.869 -6.181 -2.985 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.473 -7.050 -3.590 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.269 -6.094 -0.478 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.698 -7.804 -2.059 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.178 -5.813 1.715 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.599 -7.567 0.140 1.00 0.00 H new ATOM 0 HH TYR A 11 3.049 -7.252 2.883 1.00 0.00 H new ATOM 154 N PRO A 12 5.808 -9.192 -5.157 1.00 0.00 N ATOM 155 CA PRO A 12 4.362 -9.357 -4.960 1.00 0.00 C ATOM 156 C PRO A 12 4.094 -10.694 -4.293 1.00 0.00 C ATOM 157 O PRO A 12 5.012 -11.462 -4.003 1.00 0.00 O ATOM 158 CB PRO A 12 3.934 -9.086 -6.398 1.00 0.00 C ATOM 159 CG PRO A 12 5.152 -9.345 -7.271 1.00 0.00 C ATOM 160 CD PRO A 12 6.308 -9.734 -6.366 1.00 0.00 C ATOM 0 HA PRO A 12 3.797 -8.724 -4.276 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.107 -9.735 -6.685 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.587 -8.059 -6.512 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.945 -10.140 -7.987 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.403 -8.455 -7.848 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.464 -10.812 -6.316 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.255 -9.289 -6.671 1.00 0.00 H new ATOM 168 N LYS A 13 2.852 -10.859 -3.832 1.00 0.00 N ATOM 169 CA LYS A 13 2.463 -12.048 -3.091 1.00 0.00 C ATOM 170 C LYS A 13 1.421 -12.844 -3.883 1.00 0.00 C ATOM 171 O LYS A 13 0.942 -12.361 -4.918 1.00 0.00 O ATOM 172 CB LYS A 13 1.879 -11.701 -1.721 1.00 0.00 C ATOM 173 CG LYS A 13 2.851 -10.960 -0.802 1.00 0.00 C ATOM 174 CD LYS A 13 2.490 -11.077 0.667 1.00 0.00 C ATOM 175 CE LYS A 13 3.431 -11.877 1.473 1.00 0.00 C ATOM 176 NZ LYS A 13 4.613 -11.102 1.873 1.00 0.00 N ATOM 0 H LYS A 13 2.102 -10.180 -3.962 1.00 0.00 H new ATOM 0 HA LYS A 13 3.364 -12.643 -2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.989 -11.088 -1.861 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.559 -12.620 -1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.856 -11.352 -0.955 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.874 -9.907 -1.081 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.429 -10.075 1.093 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.497 -11.519 0.749 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.922 -12.246 2.363 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.747 -12.750 0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.286 -11.724 2.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.067 -10.700 1.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.324 -10.333 2.510 1.00 0.00 H new ATOM 190 N PRO A 14 1.222 -14.134 -3.588 1.00 0.00 N ATOM 191 CA PRO A 14 0.157 -14.933 -4.206 1.00 0.00 C ATOM 192 C PRO A 14 -0.993 -15.084 -3.228 1.00 0.00 C ATOM 193 O PRO A 14 -1.813 -15.997 -3.338 1.00 0.00 O ATOM 194 CB PRO A 14 1.019 -16.129 -4.605 1.00 0.00 C ATOM 195 CG PRO A 14 2.230 -16.113 -3.687 1.00 0.00 C ATOM 196 CD PRO A 14 2.152 -14.872 -2.817 1.00 0.00 C ATOM 0 HA PRO A 14 -0.410 -14.572 -5.064 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.463 -17.061 -4.498 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.323 -16.057 -5.649 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.249 -17.010 -3.068 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.150 -16.110 -4.272 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.793 -15.083 -1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.112 -14.366 -2.714 1.00 0.00 H new ATOM 204 N ALA A 15 -1.099 -14.127 -2.307 1.00 0.00 N ATOM 205 CA ALA A 15 -2.264 -14.037 -1.436 1.00 0.00 C ATOM 206 C ALA A 15 -2.182 -12.784 -0.572 1.00 0.00 C ATOM 207 O ALA A 15 -1.137 -12.138 -0.489 1.00 0.00 O ATOM 208 CB ALA A 15 -2.379 -15.291 -0.577 1.00 0.00 C ATOM 0 H ALA A 15 -0.394 -13.407 -2.147 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.161 -13.965 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.253 -15.211 0.069 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.482 -16.165 -1.221 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.484 -15.396 0.036 1.00 0.00 H new ATOM 214 N CYS A 16 -3.341 -12.353 -0.080 1.00 0.00 N ATOM 215 CA CYS A 16 -3.449 -11.066 0.595 1.00 0.00 C ATOM 216 C CYS A 16 -4.352 -11.184 1.821 1.00 0.00 C ATOM 217 O CYS A 16 -5.482 -11.669 1.721 1.00 0.00 O ATOM 218 CB CYS A 16 -3.942 -9.980 -0.359 1.00 0.00 C ATOM 219 SG CYS A 16 -2.916 -9.770 -1.837 1.00 0.00 S ATOM 0 H CYS A 16 -4.215 -12.876 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.455 -10.771 0.932 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.960 -10.218 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.985 -9.032 0.178 1.00 0.00 H new ATOM 224 N THR A 17 -4.017 -10.372 2.831 1.00 0.00 N ATOM 225 CA THR A 17 -4.854 -10.242 4.010 1.00 0.00 C ATOM 226 C THR A 17 -6.239 -9.718 3.631 1.00 0.00 C ATOM 227 O THR A 17 -6.384 -8.933 2.695 1.00 0.00 O ATOM 228 CB THR A 17 -4.196 -9.304 5.108 1.00 0.00 C ATOM 229 OG1 THR A 17 -3.886 -8.042 4.473 1.00 0.00 O ATOM 230 CG2 THR A 17 -3.018 -9.939 5.844 1.00 0.00 C ATOM 0 H THR A 17 -3.173 -9.800 2.847 1.00 0.00 H new ATOM 0 HA THR A 17 -4.954 -11.237 4.444 1.00 0.00 H new ATOM 0 HB THR A 17 -4.907 -9.137 5.917 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.478 -7.438 5.128 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.624 -9.235 6.577 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.352 -10.843 6.353 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.236 -10.193 5.128 1.00 0.00 H new ATOM 238 N LEU A 18 -7.169 -9.893 4.576 1.00 0.00 N ATOM 239 CA LEU A 18 -8.543 -9.450 4.353 1.00 0.00 C ATOM 240 C LEU A 18 -8.740 -8.043 4.910 1.00 0.00 C ATOM 241 O LEU A 18 -9.533 -7.261 4.381 1.00 0.00 O ATOM 242 CB LEU A 18 -9.471 -10.499 4.982 1.00 0.00 C ATOM 243 CG LEU A 18 -9.620 -11.817 4.240 1.00 0.00 C ATOM 244 CD1 LEU A 18 -10.302 -11.602 2.895 1.00 0.00 C ATOM 245 CD2 LEU A 18 -8.235 -12.422 4.035 1.00 0.00 C ATOM 0 H LEU A 18 -6.998 -10.329 5.482 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.780 -9.376 3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.108 -10.714 5.987 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.461 -10.056 5.089 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.239 -12.495 4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.399 -12.557 2.379 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.291 -11.173 3.053 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.704 -10.922 2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.327 -13.369 3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.621 -11.736 3.451 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.766 -12.594 5.004 1.00 0.00 H new ATOM 257 N GLU A 19 -8.217 -7.829 6.116 1.00 0.00 N ATOM 258 CA GLU A 19 -8.580 -6.665 6.913 1.00 0.00 C ATOM 259 C GLU A 19 -8.202 -5.379 6.171 1.00 0.00 C ATOM 260 O GLU A 19 -7.234 -5.369 5.404 1.00 0.00 O ATOM 261 CB GLU A 19 -7.838 -6.766 8.249 1.00 0.00 C ATOM 262 CG GLU A 19 -6.436 -6.593 8.404 1.00 0.00 C ATOM 263 CD GLU A 19 -5.607 -7.839 8.503 1.00 0.00 C ATOM 264 OE1 GLU A 19 -5.875 -8.879 7.921 1.00 0.00 O ATOM 265 OE2 GLU A 19 -4.743 -7.760 9.403 1.00 0.00 O ATOM 0 H GLU A 19 -7.540 -8.449 6.561 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.656 -6.637 7.088 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.307 -6.039 8.911 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.067 -7.754 8.648 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.071 -6.008 7.560 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.264 -5.999 9.301 1.00 0.00 H new ATOM 272 N TYR A 20 -9.152 -4.446 6.138 1.00 0.00 N ATOM 273 CA TYR A 20 -9.151 -3.390 5.127 1.00 0.00 C ATOM 274 C TYR A 20 -8.550 -2.112 5.698 1.00 0.00 C ATOM 275 O TYR A 20 -9.165 -1.422 6.509 1.00 0.00 O ATOM 276 CB TYR A 20 -10.564 -3.153 4.572 1.00 0.00 C ATOM 277 CG TYR A 20 -10.671 -2.008 3.580 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.208 -2.175 2.273 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.477 -0.898 3.850 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.438 -1.212 1.295 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.736 0.064 2.876 1.00 0.00 C ATOM 282 CZ TYR A 20 -11.281 -0.144 1.572 1.00 0.00 C ATOM 283 OH TYR A 20 -11.449 0.804 0.598 1.00 0.00 O ATOM 0 H TYR A 20 -9.929 -4.400 6.797 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.528 -3.711 4.292 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.908 -4.068 4.089 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.239 -2.959 5.405 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -9.660 -3.070 2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.908 -0.784 4.834 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.964 -1.295 0.328 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.283 0.961 3.127 1.00 0.00 H new ATOM 0 HH TYR A 20 -12.064 1.497 0.918 1.00 0.00 H new ATOM 293 N ARG A 21 -7.374 -1.756 5.181 1.00 0.00 N ATOM 294 CA ARG A 21 -6.814 -0.428 5.432 1.00 0.00 C ATOM 295 C ARG A 21 -6.293 0.163 4.124 1.00 0.00 C ATOM 296 O ARG A 21 -5.151 -0.126 3.743 1.00 0.00 O ATOM 297 CB ARG A 21 -5.687 -0.474 6.468 1.00 0.00 C ATOM 298 CG ARG A 21 -5.792 -1.602 7.484 1.00 0.00 C ATOM 299 CD ARG A 21 -4.975 -1.327 8.700 1.00 0.00 C ATOM 300 NE ARG A 21 -5.389 -0.105 9.374 1.00 0.00 N ATOM 301 CZ ARG A 21 -4.588 0.592 10.182 1.00 0.00 C ATOM 302 NH1 ARG A 21 -3.414 0.112 10.583 1.00 0.00 N ATOM 303 NH2 ARG A 21 -4.998 1.775 10.644 1.00 0.00 N ATOM 0 H ARG A 21 -6.798 -2.359 4.594 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.608 0.202 5.834 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.736 -0.565 5.944 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.667 0.476 7.003 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.835 -1.738 7.770 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.462 -2.535 7.027 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.059 -2.167 9.390 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.925 -1.248 8.420 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.338 0.235 9.221 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.107 -0.810 10.272 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.821 0.666 11.201 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.914 2.136 10.379 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.395 2.318 11.262 1.00 0.00 H new ATOM 317 N PRO A 22 -7.112 0.895 3.332 1.00 0.00 N ATOM 318 CA PRO A 22 -6.721 1.345 1.997 1.00 0.00 C ATOM 319 C PRO A 22 -5.385 2.085 2.043 1.00 0.00 C ATOM 320 O PRO A 22 -5.076 2.779 3.009 1.00 0.00 O ATOM 321 CB PRO A 22 -7.979 2.110 1.597 1.00 0.00 C ATOM 322 CG PRO A 22 -8.977 1.928 2.728 1.00 0.00 C ATOM 323 CD PRO A 22 -8.535 0.691 3.483 1.00 0.00 C ATOM 0 HA PRO A 22 -6.480 0.595 1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.757 3.166 1.442 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.383 1.728 0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.989 2.800 3.382 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.988 1.807 2.340 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.860 0.683 4.523 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.887 -0.237 3.032 1.00 0.00 H new ATOM 331 N LEU A 23 -4.740 2.140 0.878 1.00 0.00 N ATOM 332 CA LEU A 23 -3.604 3.022 0.669 1.00 0.00 C ATOM 333 C LEU A 23 -3.640 3.620 -0.732 1.00 0.00 C ATOM 334 O LEU A 23 -3.878 2.915 -1.713 1.00 0.00 O ATOM 335 CB LEU A 23 -2.322 2.210 0.959 1.00 0.00 C ATOM 336 CG LEU A 23 -2.185 1.659 2.364 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.485 0.166 2.404 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.778 1.923 2.884 1.00 0.00 C ATOM 0 H LEU A 23 -4.991 1.579 0.064 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.632 3.875 1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.278 1.377 0.258 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.460 2.845 0.754 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.910 2.164 3.002 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.378 -0.199 3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.504 -0.010 2.061 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.787 -0.363 1.755 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.683 1.526 3.894 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.052 1.436 2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.591 2.997 2.897 1.00 0.00 H new ATOM 350 N CYS A 24 -3.722 4.952 -0.768 1.00 0.00 N ATOM 351 CA CYS A 24 -3.866 5.665 -2.030 1.00 0.00 C ATOM 352 C CYS A 24 -2.493 5.995 -2.610 1.00 0.00 C ATOM 353 O CYS A 24 -1.534 6.224 -1.875 1.00 0.00 O ATOM 354 CB CYS A 24 -4.722 6.919 -1.865 1.00 0.00 C ATOM 355 SG CYS A 24 -5.558 7.458 -3.374 1.00 0.00 S ATOM 0 H CYS A 24 -3.691 5.551 0.057 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.385 5.016 -2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.472 6.734 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.090 7.731 -1.505 1.00 0.00 H new ATOM 360 N GLY A 25 -2.351 5.710 -3.906 1.00 0.00 N ATOM 361 CA GLY A 25 -1.096 5.973 -4.598 1.00 0.00 C ATOM 362 C GLY A 25 -1.108 7.371 -5.208 1.00 0.00 C ATOM 363 O GLY A 25 -1.986 8.182 -4.913 1.00 0.00 O ATOM 0 H GLY A 25 -3.082 5.302 -4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.263 5.880 -3.901 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.942 5.229 -5.380 1.00 0.00 H new ATOM 367 N SER A 26 -0.031 7.692 -5.919 1.00 0.00 N ATOM 368 CA SER A 26 0.190 9.056 -6.385 1.00 0.00 C ATOM 369 C SER A 26 -0.839 9.435 -7.440 1.00 0.00 C ATOM 370 O SER A 26 -1.373 10.544 -7.446 1.00 0.00 O ATOM 371 CB SER A 26 1.611 9.241 -6.904 1.00 0.00 C ATOM 372 OG SER A 26 1.764 10.486 -7.562 1.00 0.00 O ATOM 0 H SER A 26 0.698 7.030 -6.184 1.00 0.00 H new ATOM 0 HA SER A 26 0.066 9.728 -5.536 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.314 9.178 -6.073 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.857 8.432 -7.592 1.00 0.00 H new ATOM 0 HG SER A 26 2.686 10.576 -7.882 1.00 0.00 H new ATOM 378 N ASP A 27 -1.209 8.453 -8.258 1.00 0.00 N ATOM 379 CA ASP A 27 -2.203 8.657 -9.298 1.00 0.00 C ATOM 380 C ASP A 27 -3.535 9.098 -8.711 1.00 0.00 C ATOM 381 O ASP A 27 -4.429 9.549 -9.429 1.00 0.00 O ATOM 382 CB ASP A 27 -2.301 7.445 -10.228 1.00 0.00 C ATOM 383 CG ASP A 27 -2.261 6.122 -9.483 1.00 0.00 C ATOM 384 OD1 ASP A 27 -3.333 5.771 -8.936 1.00 0.00 O ATOM 385 OD2 ASP A 27 -1.170 5.596 -9.202 1.00 0.00 O ATOM 0 H ASP A 27 -0.832 7.506 -8.217 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.875 9.481 -9.932 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.227 7.506 -10.800 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.481 7.477 -10.945 1.00 0.00 H new ATOM 390 N ASN A 28 -3.716 8.833 -7.421 1.00 0.00 N ATOM 391 CA ASN A 28 -4.989 9.062 -6.759 1.00 0.00 C ATOM 392 C ASN A 28 -6.020 8.021 -7.199 1.00 0.00 C ATOM 393 O ASN A 28 -7.227 8.268 -7.105 1.00 0.00 O ATOM 394 CB ASN A 28 -5.462 10.506 -6.901 1.00 0.00 C ATOM 395 CG ASN A 28 -4.351 11.523 -6.729 1.00 0.00 C ATOM 396 OD1 ASN A 28 -3.619 11.831 -7.681 1.00 0.00 O ATOM 397 ND2 ASN A 28 -4.230 12.066 -5.517 1.00 0.00 N ATOM 0 H ASN A 28 -2.989 8.457 -6.812 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.851 8.923 -5.687 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.916 10.637 -7.883 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.240 10.700 -6.162 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.511 12.768 -5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.857 11.780 -4.765 1.00 0.00 H new ATOM 404 N LYS A 29 -5.556 6.782 -7.337 1.00 0.00 N ATOM 405 CA LYS A 29 -6.441 5.618 -7.273 1.00 0.00 C ATOM 406 C LYS A 29 -6.127 4.795 -6.028 1.00 0.00 C ATOM 407 O LYS A 29 -5.131 5.038 -5.345 1.00 0.00 O ATOM 408 CB LYS A 29 -6.323 4.745 -8.516 1.00 0.00 C ATOM 409 CG LYS A 29 -7.568 4.777 -9.413 1.00 0.00 C ATOM 410 CD LYS A 29 -8.552 3.668 -9.097 1.00 0.00 C ATOM 411 CE LYS A 29 -9.519 3.985 -8.030 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.804 2.820 -7.181 1.00 0.00 N ATOM 0 H LYS A 29 -4.574 6.556 -7.494 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.466 5.984 -7.223 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.459 5.070 -9.096 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.133 3.716 -8.210 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.066 5.740 -9.301 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.260 4.697 -10.456 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.102 3.420 -10.005 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.994 2.777 -8.809 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.127 4.795 -7.415 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.446 4.344 -8.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.230 3.138 -6.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.465 2.185 -7.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.919 2.311 -6.981 1.00 0.00 H new ATOM 426 N THR A 30 -7.102 3.987 -5.617 1.00 0.00 N ATOM 427 CA THR A 30 -7.078 3.368 -4.299 1.00 0.00 C ATOM 428 C THR A 30 -6.622 1.916 -4.400 1.00 0.00 C ATOM 429 O THR A 30 -7.166 1.138 -5.185 1.00 0.00 O ATOM 430 CB THR A 30 -8.490 3.462 -3.584 1.00 0.00 C ATOM 431 OG1 THR A 30 -9.096 4.708 -4.053 1.00 0.00 O ATOM 432 CG2 THR A 30 -8.415 3.399 -2.059 1.00 0.00 C ATOM 0 H THR A 30 -7.918 3.747 -6.180 1.00 0.00 H new ATOM 0 HA THR A 30 -6.363 3.918 -3.687 1.00 0.00 H new ATOM 0 HB THR A 30 -9.096 2.595 -3.845 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.979 4.818 -3.641 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.420 3.469 -1.642 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.961 2.455 -1.756 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.810 4.227 -1.690 1.00 0.00 H new ATOM 440 N TYR A 31 -5.797 1.511 -3.439 1.00 0.00 N ATOM 441 CA TYR A 31 -5.494 0.098 -3.238 1.00 0.00 C ATOM 442 C TYR A 31 -6.004 -0.355 -1.869 1.00 0.00 C ATOM 443 O TYR A 31 -6.169 0.476 -0.968 1.00 0.00 O ATOM 444 CB TYR A 31 -3.982 -0.167 -3.378 1.00 0.00 C ATOM 445 CG TYR A 31 -3.467 -0.065 -4.801 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.907 -0.968 -5.769 1.00 0.00 C ATOM 447 CD2 TYR A 31 -2.757 1.060 -5.230 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.583 -0.807 -7.112 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.422 1.236 -6.572 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.896 0.329 -7.520 1.00 0.00 C ATOM 451 OH TYR A 31 -2.565 0.436 -8.843 1.00 0.00 O ATOM 0 H TYR A 31 -5.327 2.140 -2.788 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.003 -0.481 -4.009 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.440 0.544 -2.754 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.761 -1.162 -2.993 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.512 -1.811 -5.469 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.462 1.807 -4.508 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.864 -1.561 -7.833 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.802 2.067 -6.875 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.088 1.279 -8.994 1.00 0.00 H new ATOM 461 N GLY A 32 -6.601 -1.546 -1.857 1.00 0.00 N ATOM 462 CA GLY A 32 -7.449 -1.968 -0.748 1.00 0.00 C ATOM 463 C GLY A 32 -6.650 -2.012 0.547 1.00 0.00 C ATOM 464 O GLY A 32 -7.110 -1.570 1.598 1.00 0.00 O ATOM 0 H GLY A 32 -6.512 -2.235 -2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.288 -1.280 -0.642 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.868 -2.952 -0.957 1.00 0.00 H new ATOM 468 N ASN A 33 -5.380 -2.401 0.420 1.00 0.00 N ATOM 469 CA ASN A 33 -4.527 -2.569 1.589 1.00 0.00 C ATOM 470 C ASN A 33 -3.068 -2.717 1.167 1.00 0.00 C ATOM 471 O ASN A 33 -2.665 -2.222 0.112 1.00 0.00 O ATOM 472 CB ASN A 33 -5.033 -3.686 2.498 1.00 0.00 C ATOM 473 CG ASN A 33 -5.162 -5.022 1.793 1.00 0.00 C ATOM 474 OD1 ASN A 33 -5.186 -5.086 0.554 1.00 0.00 O ATOM 475 ND2 ASN A 33 -5.272 -6.095 2.575 1.00 0.00 N ATOM 0 H ASN A 33 -4.927 -2.603 -0.471 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.576 -1.668 2.200 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.353 -3.793 3.343 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.004 -3.402 2.904 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.382 -7.020 2.159 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.247 -5.992 3.589 1.00 0.00 H new ATOM 482 N LYS A 34 -2.247 -3.177 2.108 1.00 0.00 N ATOM 483 CA LYS A 34 -0.798 -3.108 1.955 1.00 0.00 C ATOM 484 C LYS A 34 -0.325 -4.077 0.878 1.00 0.00 C ATOM 485 O LYS A 34 0.535 -3.734 0.063 1.00 0.00 O ATOM 486 CB LYS A 34 -0.083 -3.431 3.270 1.00 0.00 C ATOM 487 CG LYS A 34 -0.742 -4.554 4.071 1.00 0.00 C ATOM 488 CD LYS A 34 0.163 -5.758 4.260 1.00 0.00 C ATOM 489 CE LYS A 34 1.470 -5.457 4.873 1.00 0.00 C ATOM 490 NZ LYS A 34 1.438 -5.588 6.336 1.00 0.00 N ATOM 0 H LYS A 34 -2.560 -3.600 2.982 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.551 -2.088 1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.948 -3.709 3.053 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.048 -2.531 3.884 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.037 -4.171 5.048 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.654 -4.868 3.563 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.354 -6.490 4.881 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.331 -6.225 3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.224 -6.130 4.466 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.770 -4.443 4.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.377 -5.367 6.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.737 -4.928 6.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.177 -6.562 6.592 1.00 0.00 H new ATOM 504 N CYS A 35 -1.077 -5.162 0.716 1.00 0.00 N ATOM 505 CA CYS A 35 -0.858 -6.081 -0.391 1.00 0.00 C ATOM 506 C CYS A 35 -1.071 -5.366 -1.724 1.00 0.00 C ATOM 507 O CYS A 35 -0.244 -5.478 -2.631 1.00 0.00 O ATOM 508 CB CYS A 35 -1.744 -7.318 -0.271 1.00 0.00 C ATOM 509 SG CYS A 35 -1.265 -8.688 -1.354 1.00 0.00 S ATOM 0 H CYS A 35 -1.842 -5.424 1.338 1.00 0.00 H new ATOM 0 HA CYS A 35 0.176 -6.424 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.726 -7.664 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.773 -7.036 -0.495 1.00 0.00 H new ATOM 514 N ASN A 36 -2.298 -4.890 -1.926 1.00 0.00 N ATOM 515 CA ASN A 36 -2.752 -4.489 -3.252 1.00 0.00 C ATOM 516 C ASN A 36 -2.180 -3.122 -3.620 1.00 0.00 C ATOM 517 O ASN A 36 -1.851 -2.873 -4.784 1.00 0.00 O ATOM 518 CB ASN A 36 -4.268 -4.594 -3.383 1.00 0.00 C ATOM 519 CG ASN A 36 -4.773 -6.025 -3.386 1.00 0.00 C ATOM 520 OD1 ASN A 36 -5.026 -6.604 -4.453 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.819 -6.636 -2.203 1.00 0.00 N ATOM 0 H ASN A 36 -2.993 -4.773 -1.189 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.361 -5.188 -3.991 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.735 -4.053 -2.560 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.581 -4.104 -4.305 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.071 -7.623 -2.148 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.602 -6.117 -1.352 1.00 0.00 H new ATOM 528 N PHE A 37 -1.818 -2.364 -2.593 1.00 0.00 N ATOM 529 CA PHE A 37 -0.932 -1.204 -2.774 1.00 0.00 C ATOM 530 C PHE A 37 0.423 -1.673 -3.283 1.00 0.00 C ATOM 531 O PHE A 37 0.904 -1.203 -4.318 1.00 0.00 O ATOM 532 CB PHE A 37 -0.802 -0.348 -1.505 1.00 0.00 C ATOM 533 CG PHE A 37 0.217 0.753 -1.568 1.00 0.00 C ATOM 534 CD1 PHE A 37 0.069 1.709 -2.576 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.329 0.815 -0.725 1.00 0.00 C ATOM 536 CE1 PHE A 37 1.033 2.682 -2.784 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.305 1.801 -0.906 1.00 0.00 C ATOM 538 CZ PHE A 37 2.182 2.689 -1.989 1.00 0.00 C ATOM 0 H PHE A 37 -2.117 -2.523 -1.631 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.384 -0.550 -3.519 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.774 0.093 -1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.552 -1.003 -0.670 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.810 1.689 -3.203 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.436 0.096 0.073 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.898 3.428 -3.553 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.139 1.879 -0.225 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.981 3.381 -2.208 1.00 0.00 H new ATOM 548 N CYS A 38 1.118 -2.457 -2.462 1.00 0.00 N ATOM 549 CA CYS A 38 2.555 -2.654 -2.634 1.00 0.00 C ATOM 550 C CYS A 38 2.837 -3.554 -3.829 1.00 0.00 C ATOM 551 O CYS A 38 3.865 -3.422 -4.493 1.00 0.00 O ATOM 552 CB CYS A 38 3.199 -3.188 -1.359 1.00 0.00 C ATOM 553 SG CYS A 38 3.516 -1.921 -0.101 1.00 0.00 S ATOM 0 H CYS A 38 0.712 -2.964 -1.675 1.00 0.00 H new ATOM 0 HA CYS A 38 3.008 -1.684 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.552 -3.955 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.141 -3.673 -1.616 1.00 0.00 H new ATOM 558 N ASN A 39 1.841 -4.358 -4.190 1.00 0.00 N ATOM 559 CA ASN A 39 1.875 -5.092 -5.450 1.00 0.00 C ATOM 560 C ASN A 39 1.912 -4.121 -6.626 1.00 0.00 C ATOM 561 O ASN A 39 2.608 -4.353 -7.615 1.00 0.00 O ATOM 562 CB ASN A 39 0.759 -6.128 -5.529 1.00 0.00 C ATOM 563 CG ASN A 39 1.204 -7.524 -5.120 1.00 0.00 C ATOM 564 OD1 ASN A 39 1.225 -8.445 -5.951 1.00 0.00 O ATOM 565 ND2 ASN A 39 1.310 -7.735 -3.807 1.00 0.00 N ATOM 0 H ASN A 39 1.004 -4.517 -3.630 1.00 0.00 H new ATOM 0 HA ASN A 39 2.796 -5.672 -5.502 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.065 -5.814 -4.888 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.375 -6.161 -6.548 1.00 0.00 H new ATOM 0 HD21 ASN A 39 1.413 -8.685 -3.450 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.288 -6.947 -3.160 1.00 0.00 H new ATOM 572 N ALA A 40 0.978 -3.174 -6.605 1.00 0.00 N ATOM 573 CA ALA A 40 0.774 -2.279 -7.736 1.00 0.00 C ATOM 574 C ALA A 40 1.938 -1.297 -7.852 1.00 0.00 C ATOM 575 O ALA A 40 2.271 -0.840 -8.945 1.00 0.00 O ATOM 576 CB ALA A 40 -0.554 -1.544 -7.596 1.00 0.00 C ATOM 0 H ALA A 40 0.352 -3.008 -5.817 1.00 0.00 H new ATOM 0 HA ALA A 40 0.738 -2.869 -8.652 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.693 -0.879 -8.448 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.369 -2.267 -7.564 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.551 -0.959 -6.676 1.00 0.00 H new ATOM 582 N VAL A 41 2.721 -1.234 -6.776 1.00 0.00 N ATOM 583 CA VAL A 41 3.968 -0.484 -6.783 1.00 0.00 C ATOM 584 C VAL A 41 5.081 -1.309 -7.420 1.00 0.00 C ATOM 585 O VAL A 41 5.814 -0.825 -8.285 1.00 0.00 O ATOM 586 CB VAL A 41 4.304 0.008 -5.359 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.652 0.714 -5.283 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.198 0.889 -4.798 1.00 0.00 C ATOM 0 H VAL A 41 2.511 -1.694 -5.890 1.00 0.00 H new ATOM 0 HA VAL A 41 3.858 0.408 -7.399 1.00 0.00 H new ATOM 0 HB VAL A 41 4.378 -0.885 -4.738 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.836 1.038 -4.259 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.440 0.028 -5.593 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.646 1.582 -5.943 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.468 1.217 -3.794 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.065 1.759 -5.441 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.268 0.323 -4.756 1.00 0.00 H new ATOM 598 N VAL A 42 5.318 -2.482 -6.842 1.00 0.00 N ATOM 599 CA VAL A 42 6.421 -3.331 -7.269 1.00 0.00 C ATOM 600 C VAL A 42 6.215 -3.821 -8.694 1.00 0.00 C ATOM 601 O VAL A 42 7.178 -4.062 -9.426 1.00 0.00 O ATOM 602 CB VAL A 42 6.642 -4.468 -6.248 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.371 -5.261 -5.972 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.776 -5.386 -6.668 1.00 0.00 C ATOM 0 H VAL A 42 4.761 -2.865 -6.078 1.00 0.00 H new ATOM 0 HA VAL A 42 7.341 -2.747 -7.291 1.00 0.00 H new ATOM 0 HB VAL A 42 6.927 -3.987 -5.312 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.583 -6.048 -5.248 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.607 -4.595 -5.571 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.013 -5.709 -6.899 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.901 -6.173 -5.925 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.543 -5.833 -7.634 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.699 -4.812 -6.747 1.00 0.00 H new ATOM 614 N GLU A 43 4.961 -3.795 -9.142 1.00 0.00 N ATOM 615 CA GLU A 43 4.656 -3.941 -10.561 1.00 0.00 C ATOM 616 C GLU A 43 4.930 -2.634 -11.297 1.00 0.00 C ATOM 617 O GLU A 43 5.502 -2.623 -12.386 1.00 0.00 O ATOM 618 CB GLU A 43 3.183 -4.348 -10.681 1.00 0.00 C ATOM 619 CG GLU A 43 2.626 -5.540 -10.152 1.00 0.00 C ATOM 620 CD GLU A 43 2.141 -6.564 -11.137 1.00 0.00 C ATOM 621 OE1 GLU A 43 2.769 -6.912 -12.122 1.00 0.00 O ATOM 622 OE2 GLU A 43 0.956 -6.899 -10.921 1.00 0.00 O ATOM 0 H GLU A 43 4.144 -3.675 -8.544 1.00 0.00 H new ATOM 0 HA GLU A 43 5.287 -4.704 -11.015 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.609 -3.530 -10.246 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.961 -4.361 -11.748 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.376 -6.011 -9.516 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.789 -5.266 -9.509 1.00 0.00 H new ATOM 629 N SER A 44 4.763 -1.532 -10.564 1.00 0.00 N ATOM 630 CA SER A 44 4.978 -0.208 -11.130 1.00 0.00 C ATOM 631 C SER A 44 6.425 -0.052 -11.593 1.00 0.00 C ATOM 632 O SER A 44 6.757 0.902 -12.300 1.00 0.00 O ATOM 633 CB SER A 44 4.601 0.887 -10.138 1.00 0.00 C ATOM 634 OG SER A 44 3.724 1.834 -10.715 1.00 0.00 O ATOM 0 H SER A 44 4.481 -1.534 -9.584 1.00 0.00 H new ATOM 0 HA SER A 44 4.327 -0.103 -11.998 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.129 0.439 -9.263 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.503 1.390 -9.791 1.00 0.00 H new ATOM 0 HG SER A 44 4.244 2.575 -11.091 1.00 0.00 H new ATOM 640 N ASN A 45 7.308 -0.822 -10.964 1.00 0.00 N ATOM 641 CA ASN A 45 8.743 -0.584 -11.070 1.00 0.00 C ATOM 642 C ASN A 45 9.100 0.774 -10.478 1.00 0.00 C ATOM 643 O ASN A 45 9.820 1.564 -11.090 1.00 0.00 O ATOM 644 CB ASN A 45 9.244 -0.798 -12.496 1.00 0.00 C ATOM 645 CG ASN A 45 10.242 -1.934 -12.617 1.00 0.00 C ATOM 646 OD1 ASN A 45 11.403 -1.805 -12.204 1.00 0.00 O ATOM 647 ND2 ASN A 45 9.793 -3.058 -13.176 1.00 0.00 N ATOM 0 H ASN A 45 7.055 -1.616 -10.376 1.00 0.00 H new ATOM 0 HA ASN A 45 9.275 -1.325 -10.473 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.393 -1.000 -13.146 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.706 0.122 -12.853 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.415 -3.860 -13.279 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.828 -3.116 -13.501 1.00 0.00 H new ATOM 654 N GLY A 46 8.727 0.963 -9.215 1.00 0.00 N ATOM 655 CA GLY A 46 9.204 2.107 -8.446 1.00 0.00 C ATOM 656 C GLY A 46 8.752 3.411 -9.090 1.00 0.00 C ATOM 657 O GLY A 46 9.450 4.423 -9.037 1.00 0.00 O ATOM 0 H GLY A 46 8.099 0.342 -8.705 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.826 2.049 -7.425 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.292 2.083 -8.385 1.00 0.00 H new ATOM 661 N THR A 47 7.480 3.433 -9.490 1.00 0.00 N ATOM 662 CA THR A 47 6.916 4.609 -10.138 1.00 0.00 C ATOM 663 C THR A 47 5.654 5.067 -9.421 1.00 0.00 C ATOM 664 O THR A 47 5.536 6.229 -9.027 1.00 0.00 O ATOM 665 CB THR A 47 6.631 4.350 -11.677 1.00 0.00 C ATOM 666 OG1 THR A 47 5.449 3.492 -11.730 1.00 0.00 O ATOM 667 CG2 THR A 47 7.814 3.746 -12.432 1.00 0.00 C ATOM 0 H THR A 47 6.829 2.656 -9.377 1.00 0.00 H new ATOM 0 HA THR A 47 7.656 5.407 -10.074 1.00 0.00 H new ATOM 0 HB THR A 47 6.463 5.299 -12.186 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.706 2.599 -12.042 1.00 0.00 H new ATOM 0 HG21 THR A 47 7.542 3.599 -13.477 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.667 4.421 -12.371 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.078 2.787 -11.987 1.00 0.00 H new ATOM 675 N LEU A 48 4.796 4.105 -9.097 1.00 0.00 N ATOM 676 CA LEU A 48 3.689 4.350 -8.177 1.00 0.00 C ATOM 677 C LEU A 48 4.197 4.408 -6.743 1.00 0.00 C ATOM 678 O LEU A 48 5.049 3.623 -6.334 1.00 0.00 O ATOM 679 CB LEU A 48 2.635 3.257 -8.421 1.00 0.00 C ATOM 680 CG LEU A 48 1.570 3.089 -7.348 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.494 4.153 -7.473 1.00 0.00 C ATOM 682 CD2 LEU A 48 0.967 1.696 -7.477 1.00 0.00 C ATOM 0 H LEU A 48 4.845 3.151 -9.456 1.00 0.00 H new ATOM 0 HA LEU A 48 3.221 5.318 -8.353 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.136 3.469 -9.367 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.152 2.305 -8.540 1.00 0.00 H new ATOM 0 HG LEU A 48 2.026 3.205 -6.365 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.254 4.008 -6.693 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.944 5.140 -7.365 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.018 4.076 -8.451 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.201 1.559 -6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.520 1.583 -8.465 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.748 0.948 -7.345 1.00 0.00 H new ATOM 694 N THR A 49 3.647 5.350 -5.979 1.00 0.00 N ATOM 695 CA THR A 49 4.179 5.642 -4.652 1.00 0.00 C ATOM 696 C THR A 49 3.074 6.148 -3.732 1.00 0.00 C ATOM 697 O THR A 49 1.945 6.380 -4.162 1.00 0.00 O ATOM 698 CB THR A 49 5.372 6.684 -4.722 1.00 0.00 C ATOM 699 OG1 THR A 49 4.758 7.979 -5.018 1.00 0.00 O ATOM 700 CG2 THR A 49 6.453 6.317 -5.738 1.00 0.00 C ATOM 0 H THR A 49 2.844 5.917 -6.252 1.00 0.00 H new ATOM 0 HA THR A 49 4.576 4.714 -4.240 1.00 0.00 H new ATOM 0 HB THR A 49 5.908 6.698 -3.773 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.454 8.667 -5.071 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.235 7.077 -5.728 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.883 5.350 -5.478 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.013 6.262 -6.734 1.00 0.00 H new ATOM 708 N LEU A 50 3.382 6.189 -2.438 1.00 0.00 N ATOM 709 CA LEU A 50 2.337 6.344 -1.421 1.00 0.00 C ATOM 710 C LEU A 50 2.130 7.818 -1.101 1.00 0.00 C ATOM 711 O LEU A 50 3.075 8.543 -0.793 1.00 0.00 O ATOM 712 CB LEU A 50 2.747 5.489 -0.213 1.00 0.00 C ATOM 713 CG LEU A 50 1.714 5.252 0.866 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.428 4.672 0.289 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.295 4.282 1.895 1.00 0.00 C ATOM 0 H LEU A 50 4.330 6.119 -2.069 1.00 0.00 H new ATOM 0 HA LEU A 50 1.366 5.992 -1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.072 4.517 -0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.614 5.959 0.251 1.00 0.00 H new ATOM 0 HG LEU A 50 1.470 6.207 1.332 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.292 4.514 1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.011 5.366 -0.441 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.644 3.720 -0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.561 4.101 2.680 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.544 3.340 1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.196 4.712 2.333 1.00 0.00 H new ATOM 727 N SER A 51 0.930 8.301 -1.428 1.00 0.00 N ATOM 728 CA SER A 51 0.574 9.685 -1.134 1.00 0.00 C ATOM 729 C SER A 51 0.121 9.809 0.322 1.00 0.00 C ATOM 730 O SER A 51 0.746 10.522 1.110 1.00 0.00 O ATOM 731 CB SER A 51 -0.495 10.198 -2.087 1.00 0.00 C ATOM 732 OG SER A 51 -0.425 9.544 -3.342 1.00 0.00 O ATOM 0 H SER A 51 0.199 7.761 -1.890 1.00 0.00 H new ATOM 0 HA SER A 51 1.458 10.306 -1.279 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.481 10.043 -1.648 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.374 11.272 -2.227 1.00 0.00 H new ATOM 0 HG SER A 51 -1.317 9.226 -3.595 1.00 0.00 H new ATOM 738 N HIS A 52 -0.710 8.851 0.731 1.00 0.00 N ATOM 739 CA HIS A 52 -1.008 8.641 2.140 1.00 0.00 C ATOM 740 C HIS A 52 -1.569 7.235 2.356 1.00 0.00 C ATOM 741 O HIS A 52 -2.231 6.686 1.472 1.00 0.00 O ATOM 742 CB HIS A 52 -2.008 9.671 2.724 1.00 0.00 C ATOM 743 CG HIS A 52 -3.253 9.790 1.889 1.00 0.00 C ATOM 744 ND1 HIS A 52 -4.509 9.455 2.331 1.00 0.00 N ATOM 745 CD2 HIS A 52 -3.371 10.003 0.554 1.00 0.00 C ATOM 746 CE1 HIS A 52 -5.344 9.447 1.303 1.00 0.00 C ATOM 747 NE2 HIS A 52 -4.689 9.821 0.226 1.00 0.00 N ATOM 0 H HIS A 52 -1.189 8.208 0.101 1.00 0.00 H new ATOM 0 HA HIS A 52 -0.063 8.771 2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.279 9.377 3.738 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.524 10.645 2.793 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -4.759 9.246 3.297 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.573 10.267 -0.125 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.389 9.178 1.343 1.00 0.00 H new ATOM 756 N PHE A 53 -1.568 6.811 3.618 1.00 0.00 N ATOM 757 CA PHE A 53 -2.401 5.690 4.050 1.00 0.00 C ATOM 758 C PHE A 53 -3.875 6.025 3.846 1.00 0.00 C ATOM 759 O PHE A 53 -4.219 7.036 3.236 1.00 0.00 O ATOM 760 CB PHE A 53 -2.173 5.291 5.529 1.00 0.00 C ATOM 761 CG PHE A 53 -0.777 4.794 5.782 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.363 5.558 5.529 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.648 3.569 6.444 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.628 5.097 5.908 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.602 3.062 6.763 1.00 0.00 C ATOM 766 CZ PHE A 53 1.739 3.833 6.512 1.00 0.00 C ATOM 0 H PHE A 53 -1.001 7.225 4.358 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.110 4.838 3.436 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.371 6.151 6.169 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.887 4.516 5.807 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.268 6.514 5.036 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.534 3.011 6.710 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.506 5.703 5.739 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.696 2.080 7.202 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.713 3.454 6.785 1.00 0.00 H new ATOM 776 N GLY A 54 -4.728 5.065 4.194 1.00 0.00 N ATOM 777 CA GLY A 54 -6.156 5.187 3.943 1.00 0.00 C ATOM 778 C GLY A 54 -6.432 5.309 2.451 1.00 0.00 C ATOM 779 O GLY A 54 -5.633 4.898 1.612 1.00 0.00 O ATOM 0 H GLY A 54 -4.452 4.195 4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.676 4.317 4.344 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.548 6.061 4.463 1.00 0.00 H new ATOM 783 N LYS A 55 -7.620 5.828 2.138 1.00 0.00 N ATOM 784 CA LYS A 55 -8.011 6.024 0.748 1.00 0.00 C ATOM 785 C LYS A 55 -8.269 7.500 0.470 1.00 0.00 C ATOM 786 O LYS A 55 -8.457 8.299 1.385 1.00 0.00 O ATOM 787 CB LYS A 55 -9.250 5.214 0.378 1.00 0.00 C ATOM 788 CG LYS A 55 -10.351 5.203 1.436 1.00 0.00 C ATOM 789 CD LYS A 55 -10.700 6.579 1.964 1.00 0.00 C ATOM 790 CE LYS A 55 -12.045 6.688 2.563 1.00 0.00 C ATOM 791 NZ LYS A 55 -13.108 6.559 1.558 1.00 0.00 N ATOM 0 H LYS A 55 -8.319 6.116 2.822 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.183 5.672 0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.662 5.611 -0.550 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.948 4.186 0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.246 4.748 1.012 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.037 4.573 2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -9.960 6.865 2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.622 7.297 1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.168 5.915 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.139 7.649 3.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.001 6.920 1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.854 7.107 0.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.223 5.558 1.300 1.00 0.00 H new ATOM 805 N CYS A 56 -8.178 7.869 -0.806 1.00 0.00 N ATOM 806 CA CYS A 56 -8.141 9.276 -1.187 1.00 0.00 C ATOM 807 C CYS A 56 -9.432 9.973 -0.760 1.00 0.00 C ATOM 808 O CYS A 56 -10.460 9.817 -1.436 1.00 0.00 O ATOM 809 CB CYS A 56 -7.897 9.435 -2.686 1.00 0.00 C ATOM 810 SG CYS A 56 -6.158 9.384 -3.179 1.00 0.00 S ATOM 811 OXT CYS A 56 -9.388 10.860 0.106 1.00 0.00 O ATOM 0 H CYS A 56 -8.129 7.216 -1.588 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.307 9.751 -0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -8.433 8.646 -3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.325 10.383 -3.011 1.00 0.00 H new