USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 392 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 Single : A 4 LYS NZ :NH3+ 163:sc= -0.107 (180deg=-0.516) USER MOD Single : A 6 SER OG : rot 180:sc= -0.152 USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= -0.0774 (180deg=-0.362) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 164:sc= 0.701 USER MOD Single : A 50 HIS : no HD1:sc= -5.62! C(o=-5.6!,f=-8.3!) USER MOD Single : A 52 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-3.5!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 4 -3.712 0.620 -0.952 1.00 0.00 N ATOM 38 CA LYS A 4 -5.070 0.237 -1.275 1.00 0.00 C ATOM 39 C LYS A 4 -5.757 1.479 -1.831 1.00 0.00 C ATOM 40 O LYS A 4 -6.880 1.456 -2.337 1.00 0.00 O ATOM 41 CB LYS A 4 -5.730 -0.242 0.014 1.00 0.00 C ATOM 42 CG LYS A 4 -6.939 -1.140 -0.173 1.00 0.00 C ATOM 43 CD LYS A 4 -7.168 -1.996 1.068 1.00 0.00 C ATOM 44 CE LYS A 4 -8.310 -2.980 0.881 1.00 0.00 C ATOM 45 NZ LYS A 4 -8.130 -3.818 -0.332 1.00 0.00 N ATOM 0 HA LYS A 4 -5.127 -0.564 -2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.988 -0.778 0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.032 0.630 0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.823 -0.533 -0.371 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.792 -1.781 -1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.255 -2.542 1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.383 -1.350 1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.382 -3.623 1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.251 -2.434 0.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.752 -4.649 -0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.372 -3.262 -1.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.140 -4.130 -0.395 1.00 0.00 H new ATOM 59 N CYS A 5 -5.007 2.561 -1.714 1.00 0.00 N ATOM 60 CA CYS A 5 -5.383 3.876 -2.152 1.00 0.00 C ATOM 61 C CYS A 5 -4.623 4.255 -3.420 1.00 0.00 C ATOM 62 O CYS A 5 -3.394 4.161 -3.465 1.00 0.00 O ATOM 63 CB CYS A 5 -5.004 4.838 -1.038 1.00 0.00 C ATOM 64 SG CYS A 5 -5.794 4.467 0.556 1.00 0.00 S ATOM 0 H CYS A 5 -4.079 2.536 -1.291 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.450 3.912 -2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.922 4.821 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.273 5.851 -1.339 1.00 0.00 H new ATOM 69 N SER A 6 -5.349 4.702 -4.435 1.00 0.00 N ATOM 70 CA SER A 6 -4.737 5.124 -5.683 1.00 0.00 C ATOM 71 C SER A 6 -4.131 6.514 -5.529 1.00 0.00 C ATOM 72 O SER A 6 -3.998 7.021 -4.415 1.00 0.00 O ATOM 73 CB SER A 6 -5.771 5.108 -6.814 1.00 0.00 C ATOM 74 OG SER A 6 -6.936 5.839 -6.465 1.00 0.00 O ATOM 0 H SER A 6 -6.366 4.781 -4.416 1.00 0.00 H new ATOM 0 HA SER A 6 -3.939 4.426 -5.937 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.331 5.532 -7.716 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.042 4.078 -7.046 1.00 0.00 H new ATOM 0 HG SER A 6 -7.575 5.811 -7.208 1.00 0.00 H new ATOM 80 N VAL A 7 -3.774 7.123 -6.653 1.00 0.00 N ATOM 81 CA VAL A 7 -3.191 8.458 -6.663 1.00 0.00 C ATOM 82 C VAL A 7 -4.103 9.459 -5.956 1.00 0.00 C ATOM 83 O VAL A 7 -3.711 10.107 -4.987 1.00 0.00 O ATOM 84 CB VAL A 7 -2.921 8.913 -8.115 1.00 0.00 C ATOM 85 CG1 VAL A 7 -4.114 8.636 -9.021 1.00 0.00 C ATOM 86 CG2 VAL A 7 -2.532 10.378 -8.175 1.00 0.00 C ATOM 0 H VAL A 7 -3.880 6.708 -7.579 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.245 8.420 -6.123 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.079 8.325 -8.481 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.887 8.969 -10.034 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.324 7.566 -9.029 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.986 9.174 -8.649 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.349 10.664 -9.211 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.340 10.986 -7.768 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.627 10.538 -7.589 1.00 0.00 H new ATOM 96 N LEU A 8 -5.317 9.566 -6.451 1.00 0.00 N ATOM 97 CA LEU A 8 -6.309 10.469 -5.885 1.00 0.00 C ATOM 98 C LEU A 8 -6.777 9.976 -4.515 1.00 0.00 C ATOM 99 O LEU A 8 -7.202 10.770 -3.679 1.00 0.00 O ATOM 100 CB LEU A 8 -7.482 10.622 -6.860 1.00 0.00 C ATOM 101 CG LEU A 8 -8.208 9.330 -7.241 1.00 0.00 C ATOM 102 CD1 LEU A 8 -9.380 9.080 -6.309 1.00 0.00 C ATOM 103 CD2 LEU A 8 -8.688 9.403 -8.681 1.00 0.00 C ATOM 0 H LEU A 8 -5.649 9.033 -7.255 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.856 11.449 -5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -8.207 11.307 -6.421 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.112 11.091 -7.772 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.508 8.500 -7.144 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.883 8.157 -6.597 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -9.018 8.992 -5.285 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.082 9.911 -6.376 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.203 8.478 -8.940 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.373 10.243 -8.794 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -7.833 9.540 -9.343 1.00 0.00 H new ATOM 115 N LYS A 9 -6.671 8.670 -4.278 1.00 0.00 N ATOM 116 CA LYS A 9 -7.054 8.091 -3.004 1.00 0.00 C ATOM 117 C LYS A 9 -5.971 8.362 -1.956 1.00 0.00 C ATOM 118 O LYS A 9 -6.176 8.137 -0.763 1.00 0.00 O ATOM 119 CB LYS A 9 -7.289 6.594 -3.151 1.00 0.00 C ATOM 120 CG LYS A 9 -8.558 6.215 -3.911 1.00 0.00 C ATOM 121 CD LYS A 9 -9.704 5.905 -2.958 1.00 0.00 C ATOM 122 CE LYS A 9 -10.928 5.352 -3.685 1.00 0.00 C ATOM 123 NZ LYS A 9 -10.622 4.105 -4.446 1.00 0.00 N ATOM 0 H LYS A 9 -6.321 7.995 -4.958 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.984 8.554 -2.674 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.432 6.155 -3.662 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.331 6.148 -2.157 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.845 7.031 -4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.361 5.347 -4.541 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.369 5.183 -2.213 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.982 6.812 -2.420 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.716 5.148 -2.960 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.312 6.108 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.509 3.614 -4.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.121 4.348 -5.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.023 3.483 -3.867 1.00 0.00 H new ATOM 137 N LYS A 10 -4.832 8.887 -2.408 1.00 0.00 N ATOM 138 CA LYS A 10 -3.741 9.250 -1.510 1.00 0.00 C ATOM 139 C LYS A 10 -4.145 10.531 -0.789 1.00 0.00 C ATOM 140 O LYS A 10 -3.591 10.905 0.241 1.00 0.00 O ATOM 141 CB LYS A 10 -2.435 9.446 -2.302 1.00 0.00 C ATOM 142 CG LYS A 10 -1.305 10.090 -1.505 1.00 0.00 C ATOM 143 CD LYS A 10 -0.862 9.226 -0.336 1.00 0.00 C ATOM 144 CE LYS A 10 0.015 10.012 0.631 1.00 0.00 C ATOM 145 NZ LYS A 10 0.604 9.150 1.689 1.00 0.00 N ATOM 0 H LYS A 10 -4.643 9.070 -3.393 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.559 8.457 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.098 8.476 -2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.644 10.062 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.455 10.271 -2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.632 11.061 -1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.737 8.846 0.190 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.313 8.361 -0.708 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.816 10.500 0.076 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.577 10.800 1.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.192 9.730 2.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.159 8.703 2.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.191 8.413 1.249 1.00 0.00 H new ATOM 159 N VAL A 11 -5.159 11.174 -1.337 1.00 0.00 N ATOM 160 CA VAL A 11 -5.711 12.377 -0.779 1.00 0.00 C ATOM 161 C VAL A 11 -6.885 11.986 0.116 1.00 0.00 C ATOM 162 O VAL A 11 -7.307 12.725 1.007 1.00 0.00 O ATOM 163 CB VAL A 11 -6.170 13.296 -1.938 1.00 0.00 C ATOM 164 CG1 VAL A 11 -7.675 13.498 -1.962 1.00 0.00 C ATOM 165 CG2 VAL A 11 -5.441 14.617 -1.898 1.00 0.00 C ATOM 0 H VAL A 11 -5.622 10.866 -2.192 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.975 12.918 -0.184 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.911 12.788 -2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.941 14.150 -2.794 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.170 12.534 -2.083 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.996 13.955 -1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.780 15.245 -2.722 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.646 15.117 -0.952 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.369 14.444 -1.992 1.00 0.00 H new ATOM 175 N ALA A 12 -7.402 10.794 -0.169 1.00 0.00 N ATOM 176 CA ALA A 12 -8.543 10.225 0.539 1.00 0.00 C ATOM 177 C ALA A 12 -8.206 9.740 1.941 1.00 0.00 C ATOM 178 O ALA A 12 -9.110 9.576 2.755 1.00 0.00 O ATOM 179 CB ALA A 12 -9.139 9.080 -0.262 1.00 0.00 C ATOM 0 H ALA A 12 -7.036 10.191 -0.906 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.267 11.033 0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -9.990 8.663 0.277 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.469 9.449 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.386 8.305 -0.405 1.00 0.00 H new ATOM 185 N CYS A 13 -6.931 9.513 2.258 1.00 0.00 N ATOM 186 CA CYS A 13 -6.600 9.061 3.610 1.00 0.00 C ATOM 187 C CYS A 13 -6.914 10.165 4.595 1.00 0.00 C ATOM 188 O CYS A 13 -7.214 9.913 5.753 1.00 0.00 O ATOM 189 CB CYS A 13 -5.140 8.633 3.767 1.00 0.00 C ATOM 190 SG CYS A 13 -4.092 8.949 2.321 1.00 0.00 S ATOM 0 H CYS A 13 -6.139 9.628 1.626 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.206 8.177 3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.715 9.152 4.626 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.111 7.567 3.992 1.00 0.00 H new ATOM 195 N ALA A 14 -6.876 11.397 4.113 1.00 0.00 N ATOM 196 CA ALA A 14 -7.187 12.537 4.940 1.00 0.00 C ATOM 197 C ALA A 14 -8.698 12.719 5.026 1.00 0.00 C ATOM 198 O ALA A 14 -9.223 13.312 5.964 1.00 0.00 O ATOM 199 CB ALA A 14 -6.526 13.786 4.387 1.00 0.00 C ATOM 0 H ALA A 14 -6.631 11.627 3.150 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.800 12.364 5.944 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.770 14.638 5.022 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.445 13.647 4.366 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.888 13.972 3.376 1.00 0.00 H new ATOM 205 N ALA A 15 -9.399 12.196 4.039 1.00 0.00 N ATOM 206 CA ALA A 15 -10.844 12.298 4.014 1.00 0.00 C ATOM 207 C ALA A 15 -11.490 11.158 4.782 1.00 0.00 C ATOM 208 O ALA A 15 -12.627 11.265 5.236 1.00 0.00 O ATOM 209 CB ALA A 15 -11.351 12.326 2.585 1.00 0.00 C ATOM 0 H ALA A 15 -8.993 11.698 3.247 1.00 0.00 H new ATOM 0 HA ALA A 15 -11.121 13.232 4.502 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.438 12.403 2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.927 13.185 2.065 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -11.053 11.410 2.075 1.00 0.00 H new ATOM 215 N ALA A 16 -10.763 10.063 4.911 1.00 0.00 N ATOM 216 CA ALA A 16 -11.267 8.900 5.610 1.00 0.00 C ATOM 217 C ALA A 16 -10.612 8.734 6.977 1.00 0.00 C ATOM 218 O ALA A 16 -11.294 8.570 7.985 1.00 0.00 O ATOM 219 CB ALA A 16 -11.058 7.649 4.768 1.00 0.00 C ATOM 0 H ALA A 16 -9.819 9.957 4.539 1.00 0.00 H new ATOM 0 HA ALA A 16 -12.335 9.048 5.773 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.441 6.781 5.305 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.589 7.754 3.822 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.994 7.515 4.574 1.00 0.00 H new ATOM 225 N ILE A 17 -9.284 8.731 7.008 1.00 0.00 N ATOM 226 CA ILE A 17 -8.567 8.530 8.251 1.00 0.00 C ATOM 227 C ILE A 17 -8.273 9.805 9.025 1.00 0.00 C ATOM 228 O ILE A 17 -8.388 9.805 10.243 1.00 0.00 O ATOM 229 CB ILE A 17 -7.291 7.694 8.038 1.00 0.00 C ATOM 230 CG1 ILE A 17 -7.340 6.517 8.956 1.00 0.00 C ATOM 231 CG2 ILE A 17 -6.003 8.424 8.303 1.00 0.00 C ATOM 232 CD1 ILE A 17 -8.122 6.777 10.210 1.00 0.00 C ATOM 0 H ILE A 17 -8.690 8.865 6.190 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.252 7.965 8.884 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.285 7.421 6.983 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.782 5.671 8.429 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.323 6.230 9.223 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.162 7.754 8.126 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.928 9.284 7.637 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.984 8.765 9.338 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.119 5.883 10.833 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.667 7.602 10.758 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.149 7.035 9.951 1.00 0.00 H new ATOM 244 N ALA A 18 -7.913 10.886 8.355 1.00 0.00 N ATOM 245 CA ALA A 18 -7.647 12.137 9.067 1.00 0.00 C ATOM 246 C ALA A 18 -8.873 12.527 9.886 1.00 0.00 C ATOM 247 O ALA A 18 -8.775 13.241 10.877 1.00 0.00 O ATOM 248 CB ALA A 18 -7.268 13.246 8.117 1.00 0.00 C ATOM 0 H ALA A 18 -7.798 10.931 7.342 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.800 11.980 9.735 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.078 14.159 8.681 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.369 12.964 7.569 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.083 13.417 7.414 1.00 0.00 H new ATOM 254 N GLY A 19 -10.022 12.007 9.470 1.00 0.00 N ATOM 255 CA GLY A 19 -11.262 12.245 10.176 1.00 0.00 C ATOM 256 C GLY A 19 -11.500 11.198 11.254 1.00 0.00 C ATOM 257 O GLY A 19 -12.077 11.498 12.298 1.00 0.00 O ATOM 0 H GLY A 19 -10.114 11.416 8.643 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -11.240 13.236 10.629 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.092 12.236 9.469 1.00 0.00 H new ATOM 261 N ALA A 20 -11.040 9.962 11.010 1.00 0.00 N ATOM 262 CA ALA A 20 -11.203 8.882 11.983 1.00 0.00 C ATOM 263 C ALA A 20 -10.218 9.023 13.132 1.00 0.00 C ATOM 264 O ALA A 20 -10.585 8.842 14.294 1.00 0.00 O ATOM 265 CB ALA A 20 -11.060 7.512 11.332 1.00 0.00 C ATOM 0 H ALA A 20 -10.557 9.691 10.154 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.214 8.963 12.382 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.187 6.736 12.086 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.820 7.395 10.559 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.070 7.424 10.884 1.00 0.00 H new ATOM 271 N VAL A 21 -8.977 9.366 12.811 1.00 0.00 N ATOM 272 CA VAL A 21 -7.961 9.556 13.839 1.00 0.00 C ATOM 273 C VAL A 21 -8.366 10.732 14.702 1.00 0.00 C ATOM 274 O VAL A 21 -8.271 10.699 15.926 1.00 0.00 O ATOM 275 CB VAL A 21 -6.542 9.786 13.262 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.147 8.685 12.282 1.00 0.00 C ATOM 277 CG2 VAL A 21 -6.389 11.151 12.617 1.00 0.00 C ATOM 0 H VAL A 21 -8.651 9.517 11.856 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.905 8.639 14.425 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.861 9.750 14.112 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.146 8.881 11.899 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.158 7.722 12.793 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.855 8.664 11.454 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.376 11.259 12.230 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.103 11.249 11.799 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.578 11.927 13.359 1.00 0.00 H new ATOM 287 N ALA A 22 -8.852 11.755 14.022 1.00 0.00 N ATOM 288 CA ALA A 22 -9.332 12.975 14.648 1.00 0.00 C ATOM 289 C ALA A 22 -10.491 12.673 15.580 1.00 0.00 C ATOM 290 O ALA A 22 -10.653 13.320 16.613 1.00 0.00 O ATOM 291 CB ALA A 22 -9.766 13.964 13.582 1.00 0.00 C ATOM 0 H ALA A 22 -8.926 11.762 13.005 1.00 0.00 H new ATOM 0 HA ALA A 22 -8.522 13.411 15.233 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.125 14.877 14.057 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.919 14.199 12.938 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.566 13.527 12.985 1.00 0.00 H new ATOM 297 N ALA A 23 -11.290 11.667 15.215 1.00 0.00 N ATOM 298 CA ALA A 23 -12.424 11.268 16.032 1.00 0.00 C ATOM 299 C ALA A 23 -11.945 10.709 17.362 1.00 0.00 C ATOM 300 O ALA A 23 -12.682 10.698 18.346 1.00 0.00 O ATOM 301 CB ALA A 23 -13.290 10.249 15.300 1.00 0.00 C ATOM 0 H ALA A 23 -11.168 11.120 14.362 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.035 12.150 16.226 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -14.132 9.966 15.932 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.662 10.687 14.374 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.696 9.365 15.070 1.00 0.00 H new ATOM 307 N CYS A 24 -10.697 10.254 17.388 1.00 0.00 N ATOM 308 CA CYS A 24 -10.115 9.707 18.601 1.00 0.00 C ATOM 309 C CYS A 24 -9.220 10.749 19.274 1.00 0.00 C ATOM 310 O CYS A 24 -9.276 10.927 20.489 1.00 0.00 O ATOM 311 CB CYS A 24 -9.319 8.443 18.285 1.00 0.00 C ATOM 312 SG CYS A 24 -9.055 7.352 19.719 1.00 0.00 S ATOM 0 H CYS A 24 -10.072 10.255 16.582 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.920 9.445 19.288 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.840 7.884 17.508 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.350 8.730 17.877 1.00 0.00 H new ATOM 317 N GLY A 25 -8.403 11.448 18.483 1.00 0.00 N ATOM 318 CA GLY A 25 -7.531 12.460 19.044 1.00 0.00 C ATOM 319 C GLY A 25 -6.093 12.311 18.595 1.00 0.00 C ATOM 320 O GLY A 25 -5.163 12.484 19.384 1.00 0.00 O ATOM 0 H GLY A 25 -8.333 11.330 17.472 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.896 13.446 18.758 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.574 12.408 20.132 1.00 0.00 H new ATOM 324 N GLY A 26 -5.910 11.982 17.328 1.00 0.00 N ATOM 325 CA GLY A 26 -4.580 11.800 16.793 1.00 0.00 C ATOM 326 C GLY A 26 -4.414 10.418 16.213 1.00 0.00 C ATOM 327 O GLY A 26 -5.398 9.681 16.084 1.00 0.00 O ATOM 0 H GLY A 26 -6.664 11.837 16.657 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.389 12.547 16.022 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.843 11.959 17.580 1.00 0.00 H new ATOM 331 N ILE A 27 -3.188 10.054 15.859 1.00 0.00 N ATOM 332 CA ILE A 27 -2.926 8.740 15.288 1.00 0.00 C ATOM 333 C ILE A 27 -2.961 7.627 16.346 1.00 0.00 C ATOM 334 O ILE A 27 -1.936 7.072 16.755 1.00 0.00 O ATOM 335 CB ILE A 27 -1.597 8.703 14.473 1.00 0.00 C ATOM 336 CG1 ILE A 27 -1.758 9.533 13.205 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.223 7.276 14.084 1.00 0.00 C ATOM 338 CD1 ILE A 27 -2.679 8.875 12.197 1.00 0.00 C ATOM 0 H ILE A 27 -2.364 10.647 15.957 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.740 8.547 14.589 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.805 9.111 15.100 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.151 10.516 13.465 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.780 9.691 12.751 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.292 7.286 13.517 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.093 6.676 14.984 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.016 6.846 13.472 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.760 9.506 11.312 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.274 7.903 11.914 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.666 8.741 12.639 1.00 0.00 H new ATOM 350 N ASP A 28 -4.174 7.249 16.717 1.00 0.00 N ATOM 351 CA ASP A 28 -4.381 6.132 17.618 1.00 0.00 C ATOM 352 C ASP A 28 -4.794 5.036 16.675 1.00 0.00 C ATOM 353 O ASP A 28 -5.971 4.853 16.392 1.00 0.00 O ATOM 354 CB ASP A 28 -5.464 6.388 18.669 1.00 0.00 C ATOM 355 CG ASP A 28 -5.235 5.564 19.916 1.00 0.00 C ATOM 356 OD1 ASP A 28 -4.165 5.714 20.533 1.00 0.00 O ATOM 357 OD2 ASP A 28 -6.119 4.767 20.277 1.00 0.00 O ATOM 0 H ASP A 28 -5.032 7.703 16.405 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.494 5.911 18.212 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -5.477 7.446 18.929 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.442 6.151 18.250 1.00 0.00 H new ATOM 362 N LEU A 29 -3.789 4.391 16.113 1.00 0.00 N ATOM 363 CA LEU A 29 -3.964 3.395 15.099 1.00 0.00 C ATOM 364 C LEU A 29 -4.958 2.278 15.498 1.00 0.00 C ATOM 365 O LEU A 29 -5.782 1.897 14.667 1.00 0.00 O ATOM 366 CB LEU A 29 -2.545 2.996 14.639 1.00 0.00 C ATOM 367 CG LEU A 29 -2.305 1.647 13.997 1.00 0.00 C ATOM 368 CD1 LEU A 29 -1.146 1.764 13.034 1.00 0.00 C ATOM 369 CD2 LEU A 29 -1.947 0.631 15.041 1.00 0.00 C ATOM 0 H LEU A 29 -2.813 4.555 16.361 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.489 3.770 14.220 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.209 3.755 13.932 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.893 3.060 15.510 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.212 1.335 13.480 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.964 0.797 12.565 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.384 2.501 12.266 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.254 2.079 13.575 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.777 -0.335 14.565 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.041 0.945 15.559 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.763 0.544 15.759 1.00 0.00 H new ATOM 381 N PRO A 30 -4.980 1.780 16.768 1.00 0.00 N ATOM 382 CA PRO A 30 -5.979 0.775 17.184 1.00 0.00 C ATOM 383 C PRO A 30 -7.386 1.378 17.320 1.00 0.00 C ATOM 384 O PRO A 30 -8.385 0.660 17.382 1.00 0.00 O ATOM 385 CB PRO A 30 -5.493 0.329 18.566 1.00 0.00 C ATOM 386 CG PRO A 30 -4.703 1.479 19.091 1.00 0.00 C ATOM 387 CD PRO A 30 -4.099 2.169 17.895 1.00 0.00 C ATOM 0 HA PRO A 30 -6.060 -0.030 16.454 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.332 0.095 19.222 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -4.881 -0.571 18.497 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.340 2.163 19.652 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.926 1.136 19.774 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.077 3.251 18.028 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.071 1.847 17.727 1.00 0.00 H new ATOM 395 N CYS A 31 -7.435 2.704 17.408 1.00 0.00 N ATOM 396 CA CYS A 31 -8.680 3.449 17.588 1.00 0.00 C ATOM 397 C CYS A 31 -9.354 3.803 16.267 1.00 0.00 C ATOM 398 O CYS A 31 -10.564 3.636 16.112 1.00 0.00 O ATOM 399 CB CYS A 31 -8.375 4.761 18.316 1.00 0.00 C ATOM 400 SG CYS A 31 -9.803 5.564 19.113 1.00 0.00 S ATOM 0 H CYS A 31 -6.607 3.297 17.356 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.353 2.808 18.157 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.618 4.567 19.076 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.939 5.460 17.602 1.00 0.00 H new ATOM 405 N VAL A 32 -8.578 4.362 15.347 1.00 0.00 N ATOM 406 CA VAL A 32 -9.110 4.826 14.066 1.00 0.00 C ATOM 407 C VAL A 32 -9.669 3.705 13.196 1.00 0.00 C ATOM 408 O VAL A 32 -10.638 3.928 12.476 1.00 0.00 O ATOM 409 CB VAL A 32 -8.048 5.631 13.271 1.00 0.00 C ATOM 410 CG1 VAL A 32 -7.126 6.362 14.222 1.00 0.00 C ATOM 411 CG2 VAL A 32 -7.272 4.756 12.315 1.00 0.00 C ATOM 0 H VAL A 32 -7.575 4.507 15.462 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.945 5.479 14.319 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.573 6.367 12.663 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.386 6.923 13.652 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.708 7.049 14.836 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.620 5.641 14.864 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.540 5.361 11.780 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.757 3.974 12.873 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.958 4.300 11.601 1.00 0.00 H new ATOM 421 N LEU A 33 -9.069 2.515 13.226 1.00 0.00 N ATOM 422 CA LEU A 33 -9.546 1.432 12.386 1.00 0.00 C ATOM 423 C LEU A 33 -10.845 0.809 12.884 1.00 0.00 C ATOM 424 O LEU A 33 -11.225 -0.269 12.439 1.00 0.00 O ATOM 425 CB LEU A 33 -8.491 0.357 12.226 1.00 0.00 C ATOM 426 CG LEU A 33 -8.117 0.065 10.775 1.00 0.00 C ATOM 427 CD1 LEU A 33 -6.936 0.912 10.337 1.00 0.00 C ATOM 428 CD2 LEU A 33 -7.818 -1.402 10.608 1.00 0.00 C ATOM 0 H LEU A 33 -8.267 2.285 13.813 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.756 1.883 11.416 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.595 0.659 12.768 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -8.850 -0.562 12.690 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.963 0.325 10.138 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.690 0.685 9.300 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.192 1.968 10.426 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.076 0.693 10.970 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.552 -1.603 9.570 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.987 -1.680 11.256 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.699 -1.986 10.876 1.00 0.00 H new ATOM 440 N ALA A 34 -11.550 1.497 13.759 1.00 0.00 N ATOM 441 CA ALA A 34 -12.825 0.999 14.232 1.00 0.00 C ATOM 442 C ALA A 34 -13.911 1.625 13.377 1.00 0.00 C ATOM 443 O ALA A 34 -14.913 0.993 13.045 1.00 0.00 O ATOM 444 CB ALA A 34 -13.034 1.312 15.707 1.00 0.00 C ATOM 0 H ALA A 34 -11.265 2.394 14.154 1.00 0.00 H new ATOM 0 HA ALA A 34 -12.856 -0.087 14.143 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -14.001 0.924 16.028 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.243 0.845 16.294 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -13.009 2.391 15.857 1.00 0.00 H new ATOM 450 N ALA A 35 -13.666 2.873 12.996 1.00 0.00 N ATOM 451 CA ALA A 35 -14.573 3.617 12.144 1.00 0.00 C ATOM 452 C ALA A 35 -14.013 3.678 10.733 1.00 0.00 C ATOM 453 O ALA A 35 -14.752 3.574 9.754 1.00 0.00 O ATOM 454 CB ALA A 35 -14.776 5.016 12.684 1.00 0.00 C ATOM 0 H ALA A 35 -12.833 3.393 13.271 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.538 3.110 12.126 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -15.459 5.562 12.033 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -15.197 4.961 13.688 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.818 5.535 12.720 1.00 0.00 H new ATOM 460 N LEU A 36 -12.689 3.828 10.635 1.00 0.00 N ATOM 461 CA LEU A 36 -12.018 3.883 9.345 1.00 0.00 C ATOM 462 C LEU A 36 -12.110 2.561 8.637 1.00 0.00 C ATOM 463 O LEU A 36 -11.951 2.482 7.426 1.00 0.00 O ATOM 464 CB LEU A 36 -10.526 4.181 9.478 1.00 0.00 C ATOM 465 CG LEU A 36 -9.767 3.970 8.168 1.00 0.00 C ATOM 466 CD1 LEU A 36 -9.941 5.156 7.287 1.00 0.00 C ATOM 467 CD2 LEU A 36 -8.305 3.718 8.365 1.00 0.00 C ATOM 0 H LEU A 36 -12.065 3.913 11.438 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.518 4.678 8.792 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.393 5.211 9.809 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.098 3.540 10.249 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.190 3.078 7.707 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.398 5.000 6.355 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.000 5.296 7.071 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.553 6.042 7.789 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.826 3.577 7.396 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.854 4.571 8.872 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.169 2.822 8.971 1.00 0.00 H new ATOM 479 N LYS A 37 -12.304 1.505 9.388 1.00 0.00 N ATOM 480 CA LYS A 37 -12.332 0.196 8.780 1.00 0.00 C ATOM 481 C LYS A 37 -13.485 0.083 7.777 1.00 0.00 C ATOM 482 O LYS A 37 -13.474 -0.778 6.896 1.00 0.00 O ATOM 483 CB LYS A 37 -12.443 -0.899 9.848 1.00 0.00 C ATOM 484 CG LYS A 37 -11.929 -2.267 9.414 1.00 0.00 C ATOM 485 CD LYS A 37 -12.228 -3.319 10.475 1.00 0.00 C ATOM 486 CE LYS A 37 -11.800 -4.717 10.041 1.00 0.00 C ATOM 487 NZ LYS A 37 -10.324 -4.898 10.071 1.00 0.00 N ATOM 0 H LYS A 37 -12.442 1.522 10.398 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.395 0.057 8.241 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.890 -0.582 10.732 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.488 -0.995 10.143 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.394 -2.553 8.471 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.855 -2.217 9.237 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.715 -3.055 11.400 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.296 -3.319 10.692 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.266 -5.455 10.694 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.165 -4.908 9.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.086 -5.864 9.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.877 -4.213 9.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.975 -4.743 11.038 1.00 0.00 H new ATOM 501 N ALA A 38 -14.461 0.980 7.901 1.00 0.00 N ATOM 502 CA ALA A 38 -15.600 1.006 6.994 1.00 0.00 C ATOM 503 C ALA A 38 -15.257 1.796 5.733 1.00 0.00 C ATOM 504 O ALA A 38 -16.120 2.050 4.890 1.00 0.00 O ATOM 505 CB ALA A 38 -16.821 1.604 7.679 1.00 0.00 C ATOM 0 H ALA A 38 -14.483 1.699 8.624 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.835 -0.020 6.710 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.660 1.614 6.983 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.080 1.003 8.551 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.599 2.624 7.994 1.00 0.00 H new ATOM 511 N ALA A 39 -13.983 2.177 5.611 1.00 0.00 N ATOM 512 CA ALA A 39 -13.500 2.929 4.457 1.00 0.00 C ATOM 513 C ALA A 39 -13.620 2.098 3.193 1.00 0.00 C ATOM 514 O ALA A 39 -13.798 0.881 3.254 1.00 0.00 O ATOM 515 CB ALA A 39 -12.038 3.351 4.655 1.00 0.00 C ATOM 0 H ALA A 39 -13.264 1.973 6.305 1.00 0.00 H new ATOM 0 HA ALA A 39 -14.116 3.823 4.359 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.699 3.910 3.783 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.958 3.979 5.542 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.417 2.464 4.781 1.00 0.00 H new ATOM 521 N GLU A 40 -13.484 2.748 2.047 1.00 0.00 N ATOM 522 CA GLU A 40 -13.538 2.060 0.762 1.00 0.00 C ATOM 523 C GLU A 40 -12.193 1.392 0.488 1.00 0.00 C ATOM 524 O GLU A 40 -11.694 1.387 -0.642 1.00 0.00 O ATOM 525 CB GLU A 40 -13.882 3.059 -0.349 1.00 0.00 C ATOM 526 CG GLU A 40 -13.060 4.338 -0.285 1.00 0.00 C ATOM 527 CD GLU A 40 -13.431 5.332 -1.361 1.00 0.00 C ATOM 528 OE1 GLU A 40 -14.286 5.009 -2.208 1.00 0.00 O ATOM 529 OE2 GLU A 40 -12.855 6.433 -1.362 1.00 0.00 O ATOM 0 H GLU A 40 -13.335 3.755 1.979 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.313 1.294 0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.726 2.583 -1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -14.940 3.312 -0.285 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -13.195 4.802 0.692 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.003 4.089 -0.377 1.00 0.00 H new ATOM 536 N GLY A 41 -11.600 0.855 1.548 1.00 0.00 N ATOM 537 CA GLY A 41 -10.311 0.224 1.444 1.00 0.00 C ATOM 538 C GLY A 41 -9.224 1.255 1.299 1.00 0.00 C ATOM 539 O GLY A 41 -8.659 1.414 0.219 1.00 0.00 O ATOM 0 H GLY A 41 -12.001 0.849 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.126 -0.385 2.329 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.298 -0.449 0.586 1.00 0.00 H new ATOM 543 N CYS A 42 -8.925 1.978 2.373 1.00 0.00 N ATOM 544 CA CYS A 42 -7.897 2.987 2.304 1.00 0.00 C ATOM 545 C CYS A 42 -7.212 3.125 3.636 1.00 0.00 C ATOM 546 O CYS A 42 -6.511 4.106 3.893 1.00 0.00 O ATOM 547 CB CYS A 42 -8.457 4.328 1.880 1.00 0.00 C ATOM 548 SG CYS A 42 -7.755 4.922 0.310 1.00 0.00 S ATOM 0 H CYS A 42 -9.376 1.881 3.283 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.175 2.667 1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.540 4.250 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.260 5.062 2.661 1.00 0.00 H new ATOM 553 N ALA A 43 -7.404 2.123 4.473 1.00 0.00 N ATOM 554 CA ALA A 43 -6.786 2.100 5.774 1.00 0.00 C ATOM 555 C ALA A 43 -5.281 2.117 5.606 1.00 0.00 C ATOM 556 O ALA A 43 -4.567 2.761 6.370 1.00 0.00 O ATOM 557 CB ALA A 43 -7.224 0.870 6.513 1.00 0.00 C ATOM 0 H ALA A 43 -7.988 1.312 4.268 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.087 2.975 6.350 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.757 0.851 7.498 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.308 0.880 6.626 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.926 -0.016 5.953 1.00 0.00 H new ATOM 563 N SER A 44 -4.825 1.414 4.572 1.00 0.00 N ATOM 564 CA SER A 44 -3.417 1.339 4.226 1.00 0.00 C ATOM 565 C SER A 44 -2.802 2.722 4.172 1.00 0.00 C ATOM 566 O SER A 44 -1.698 2.928 4.631 1.00 0.00 O ATOM 567 CB SER A 44 -3.262 0.696 2.856 1.00 0.00 C ATOM 568 OG SER A 44 -4.054 1.369 1.889 1.00 0.00 O ATOM 0 H SER A 44 -5.430 0.879 3.950 1.00 0.00 H new ATOM 0 HA SER A 44 -2.912 0.746 4.989 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.215 0.720 2.555 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.555 -0.353 2.906 1.00 0.00 H new ATOM 0 HG SER A 44 -3.753 1.122 0.990 1.00 0.00 H new ATOM 574 N CYS A 45 -3.544 3.658 3.603 1.00 0.00 N ATOM 575 CA CYS A 45 -3.079 5.051 3.476 1.00 0.00 C ATOM 576 C CYS A 45 -2.629 5.573 4.832 1.00 0.00 C ATOM 577 O CYS A 45 -1.570 6.187 4.975 1.00 0.00 O ATOM 578 CB CYS A 45 -4.190 5.960 2.954 1.00 0.00 C ATOM 579 SG CYS A 45 -3.657 7.093 1.623 1.00 0.00 S ATOM 0 H CYS A 45 -4.473 3.489 3.218 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.249 5.058 2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.008 5.342 2.585 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.584 6.549 3.783 1.00 0.00 H new ATOM 584 N PHE A 46 -3.462 5.294 5.818 1.00 0.00 N ATOM 585 CA PHE A 46 -3.229 5.679 7.195 1.00 0.00 C ATOM 586 C PHE A 46 -2.027 4.939 7.760 1.00 0.00 C ATOM 587 O PHE A 46 -1.058 5.555 8.196 1.00 0.00 O ATOM 588 CB PHE A 46 -4.521 5.377 7.980 1.00 0.00 C ATOM 589 CG PHE A 46 -4.393 4.911 9.412 1.00 0.00 C ATOM 590 CD1 PHE A 46 -4.302 5.795 10.485 1.00 0.00 C ATOM 591 CD2 PHE A 46 -4.426 3.557 9.685 1.00 0.00 C ATOM 592 CE1 PHE A 46 -4.251 5.330 11.765 1.00 0.00 C ATOM 593 CE2 PHE A 46 -4.363 3.091 10.966 1.00 0.00 C ATOM 594 CZ PHE A 46 -4.279 3.972 12.009 1.00 0.00 C ATOM 0 H PHE A 46 -4.335 4.784 5.680 1.00 0.00 H new ATOM 0 HA PHE A 46 -2.996 6.741 7.273 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.132 6.280 7.977 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.075 4.616 7.430 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.272 6.859 10.301 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.503 2.854 8.869 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.189 6.025 12.589 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.379 2.028 11.156 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.235 3.605 13.024 1.00 0.00 H new ATOM 604 N CYS A 47 -2.111 3.620 7.791 1.00 0.00 N ATOM 605 CA CYS A 47 -1.040 2.816 8.372 1.00 0.00 C ATOM 606 C CYS A 47 0.210 2.616 7.494 1.00 0.00 C ATOM 607 O CYS A 47 1.144 1.975 7.943 1.00 0.00 O ATOM 608 CB CYS A 47 -1.584 1.463 8.788 1.00 0.00 C ATOM 609 SG CYS A 47 -0.631 0.697 10.126 1.00 0.00 S ATOM 0 H CYS A 47 -2.899 3.084 7.426 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.694 3.397 9.227 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.620 1.577 9.106 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.587 0.798 7.925 1.00 0.00 H new ATOM 614 N GLU A 48 0.265 3.139 6.273 1.00 0.00 N ATOM 615 CA GLU A 48 1.466 2.945 5.437 1.00 0.00 C ATOM 616 C GLU A 48 2.698 3.549 6.093 1.00 0.00 C ATOM 617 O GLU A 48 3.817 3.077 5.893 1.00 0.00 O ATOM 618 CB GLU A 48 1.306 3.567 4.045 1.00 0.00 C ATOM 619 CG GLU A 48 0.798 2.611 2.980 1.00 0.00 C ATOM 620 CD GLU A 48 0.946 3.184 1.590 1.00 0.00 C ATOM 621 OE1 GLU A 48 2.095 3.395 1.157 1.00 0.00 O ATOM 622 OE2 GLU A 48 -0.080 3.436 0.940 1.00 0.00 O ATOM 0 H GLU A 48 -0.480 3.686 5.841 1.00 0.00 H new ATOM 0 HA GLU A 48 1.590 1.867 5.334 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.619 4.410 4.115 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.269 3.966 3.727 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.346 1.671 3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.251 2.382 3.168 1.00 0.00 H new ATOM 629 N ASP A 49 2.484 4.600 6.865 1.00 0.00 N ATOM 630 CA ASP A 49 3.569 5.282 7.547 1.00 0.00 C ATOM 631 C ASP A 49 3.900 4.577 8.858 1.00 0.00 C ATOM 632 O ASP A 49 5.038 4.602 9.319 1.00 0.00 O ATOM 633 CB ASP A 49 3.163 6.734 7.818 1.00 0.00 C ATOM 634 CG ASP A 49 4.307 7.610 8.276 1.00 0.00 C ATOM 635 OD1 ASP A 49 5.471 7.171 8.216 1.00 0.00 O ATOM 636 OD2 ASP A 49 4.037 8.758 8.677 1.00 0.00 O ATOM 0 H ASP A 49 1.562 5.002 7.036 1.00 0.00 H new ATOM 0 HA ASP A 49 4.457 5.264 6.914 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.734 7.157 6.910 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.380 6.748 8.577 1.00 0.00 H new ATOM 641 N HIS A 50 2.893 3.963 9.467 1.00 0.00 N ATOM 642 CA HIS A 50 3.080 3.279 10.742 1.00 0.00 C ATOM 643 C HIS A 50 2.441 1.888 10.777 1.00 0.00 C ATOM 644 O HIS A 50 1.631 1.610 11.659 1.00 0.00 O ATOM 645 CB HIS A 50 2.505 4.144 11.876 1.00 0.00 C ATOM 646 CG HIS A 50 1.192 4.800 11.551 1.00 0.00 C ATOM 647 ND1 HIS A 50 0.017 4.102 11.377 1.00 0.00 N ATOM 648 CD2 HIS A 50 0.881 6.105 11.357 1.00 0.00 C ATOM 649 CE1 HIS A 50 -0.957 4.947 11.094 1.00 0.00 C ATOM 650 NE2 HIS A 50 -0.461 6.170 11.076 1.00 0.00 N ATOM 0 H HIS A 50 1.942 3.924 9.101 1.00 0.00 H new ATOM 0 HA HIS A 50 4.152 3.136 10.875 1.00 0.00 H new ATOM 0 HB2 HIS A 50 2.377 3.522 12.762 1.00 0.00 H new ATOM 0 HB3 HIS A 50 3.230 4.917 12.131 1.00 0.00 H new ATOM 0 HD2 HIS A 50 1.564 6.940 11.413 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.987 4.682 10.908 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -0.988 7.022 10.885 1.00 0.00 H new ATOM 659 N CYS A 51 2.813 1.008 9.847 1.00 0.00 N ATOM 660 CA CYS A 51 2.262 -0.356 9.816 1.00 0.00 C ATOM 661 C CYS A 51 2.925 -1.241 10.873 1.00 0.00 C ATOM 662 O CYS A 51 3.629 -2.196 10.553 1.00 0.00 O ATOM 663 CB CYS A 51 2.399 -0.982 8.416 1.00 0.00 C ATOM 664 SG CYS A 51 0.877 -0.907 7.404 1.00 0.00 S ATOM 0 H CYS A 51 3.488 1.208 9.109 1.00 0.00 H new ATOM 0 HA CYS A 51 1.200 -0.287 10.050 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.202 -0.475 7.881 1.00 0.00 H new ATOM 0 HB3 CYS A 51 2.698 -2.025 8.525 1.00 0.00 H new ATOM 669 N HIS A 52 2.684 -0.906 12.137 1.00 0.00 N ATOM 670 CA HIS A 52 3.240 -1.641 13.271 1.00 0.00 C ATOM 671 C HIS A 52 2.252 -1.613 14.432 1.00 0.00 C ATOM 672 O HIS A 52 1.112 -1.177 14.267 1.00 0.00 O ATOM 673 CB HIS A 52 4.574 -1.009 13.711 1.00 0.00 C ATOM 674 CG HIS A 52 4.420 0.349 14.340 1.00 0.00 C ATOM 675 ND1 HIS A 52 3.837 1.412 13.690 1.00 0.00 N ATOM 676 CD2 HIS A 52 4.737 0.800 15.580 1.00 0.00 C ATOM 677 CE1 HIS A 52 3.796 2.455 14.497 1.00 0.00 C ATOM 678 NE2 HIS A 52 4.335 2.113 15.651 1.00 0.00 N ATOM 0 H HIS A 52 2.097 -0.116 12.405 1.00 0.00 H new ATOM 0 HA HIS A 52 3.420 -2.673 12.971 1.00 0.00 H new ATOM 0 HB2 HIS A 52 5.065 -1.675 14.421 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.230 -0.926 12.845 1.00 0.00 H new ATOM 0 HD2 HIS A 52 5.216 0.233 16.365 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.389 3.425 14.254 1.00 0.00 H new ATOM 0 HE2 HIS A 52 4.437 2.722 16.463 1.00 0.00 H new ATOM 687 N GLY A 53 2.698 -2.055 15.602 1.00 0.00 N ATOM 688 CA GLY A 53 1.844 -2.048 16.772 1.00 0.00 C ATOM 689 C GLY A 53 0.637 -2.936 16.616 1.00 0.00 C ATOM 690 O GLY A 53 0.763 -4.157 16.499 1.00 0.00 O ATOM 0 H GLY A 53 3.638 -2.419 15.760 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.419 -2.373 17.639 1.00 0.00 H new ATOM 0 HA3 GLY A 53 1.516 -1.028 16.971 1.00 0.00 H new ATOM 694 N VAL A 54 -0.541 -2.332 16.608 1.00 0.00 N ATOM 695 CA VAL A 54 -1.758 -3.073 16.471 1.00 0.00 C ATOM 696 C VAL A 54 -2.249 -3.038 15.023 1.00 0.00 C ATOM 697 O VAL A 54 -3.359 -3.438 14.739 1.00 0.00 O ATOM 698 CB VAL A 54 -2.829 -2.495 17.410 1.00 0.00 C ATOM 699 CG1 VAL A 54 -3.530 -1.333 16.745 1.00 0.00 C ATOM 700 CG2 VAL A 54 -3.820 -3.563 17.841 1.00 0.00 C ATOM 0 H VAL A 54 -0.667 -1.324 16.696 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.568 -4.111 16.743 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.336 -2.131 18.311 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.287 -0.931 17.419 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.803 -0.556 16.510 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.007 -1.673 15.826 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.564 -3.122 18.504 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -4.316 -3.975 16.962 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.292 -4.359 18.366 1.00 0.00 H new ATOM 710 N CYS A 55 -1.389 -2.606 14.102 1.00 0.00 N ATOM 711 CA CYS A 55 -1.734 -2.565 12.671 1.00 0.00 C ATOM 712 C CYS A 55 -1.706 -3.986 12.179 1.00 0.00 C ATOM 713 O CYS A 55 -2.268 -4.346 11.147 1.00 0.00 O ATOM 714 CB CYS A 55 -0.726 -1.724 11.901 1.00 0.00 C ATOM 715 SG CYS A 55 -1.305 -1.204 10.262 1.00 0.00 S ATOM 0 H CYS A 55 -0.447 -2.278 14.315 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.715 -2.115 12.522 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.482 -0.838 12.488 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.196 -2.294 11.786 1.00 0.00 H new ATOM 720 N LYS A 56 -1.061 -4.778 13.001 1.00 0.00 N ATOM 721 CA LYS A 56 -0.918 -6.189 12.812 1.00 0.00 C ATOM 722 C LYS A 56 -2.247 -6.868 13.157 1.00 0.00 C ATOM 723 O LYS A 56 -2.655 -7.836 12.518 1.00 0.00 O ATOM 724 CB LYS A 56 0.219 -6.635 13.720 1.00 0.00 C ATOM 725 CG LYS A 56 1.604 -6.258 13.204 1.00 0.00 C ATOM 726 CD LYS A 56 2.132 -7.245 12.173 1.00 0.00 C ATOM 727 CE LYS A 56 3.515 -6.824 11.688 1.00 0.00 C ATOM 728 NZ LYS A 56 4.275 -7.947 11.071 1.00 0.00 N ATOM 0 H LYS A 56 -0.607 -4.438 13.849 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.680 -6.459 11.783 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.077 -6.195 14.707 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.170 -7.717 13.843 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.565 -5.262 12.762 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.299 -6.207 14.042 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.181 -8.243 12.609 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.445 -7.300 11.328 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.411 -6.019 10.961 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.084 -6.424 12.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 5.207 -7.606 10.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.401 -8.707 11.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.749 -8.314 10.252 1.00 0.00 H new ATOM 742 N ASP A 57 -2.941 -6.297 14.146 1.00 0.00 N ATOM 743 CA ASP A 57 -4.259 -6.778 14.564 1.00 0.00 C ATOM 744 C ASP A 57 -5.300 -6.100 13.691 1.00 0.00 C ATOM 745 O ASP A 57 -6.325 -6.677 13.325 1.00 0.00 O ATOM 746 CB ASP A 57 -4.528 -6.406 16.023 1.00 0.00 C ATOM 747 CG ASP A 57 -5.404 -7.421 16.725 1.00 0.00 C ATOM 748 OD1 ASP A 57 -6.614 -7.474 16.429 1.00 0.00 O ATOM 749 OD2 ASP A 57 -4.878 -8.184 17.557 1.00 0.00 O ATOM 0 H ASP A 57 -2.606 -5.493 14.676 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.300 -7.863 14.464 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.580 -6.319 16.554 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.006 -5.427 16.063 1.00 0.00 H new ATOM 754 N LEU A 58 -4.972 -4.854 13.363 1.00 0.00 N ATOM 755 CA LEU A 58 -5.755 -3.976 12.531 1.00 0.00 C ATOM 756 C LEU A 58 -6.082 -4.690 11.220 1.00 0.00 C ATOM 757 O LEU A 58 -7.228 -4.682 10.768 1.00 0.00 O ATOM 758 CB LEU A 58 -4.885 -2.732 12.299 1.00 0.00 C ATOM 759 CG LEU A 58 -5.405 -1.365 12.759 1.00 0.00 C ATOM 760 CD1 LEU A 58 -5.595 -1.326 14.259 1.00 0.00 C ATOM 761 CD2 LEU A 58 -4.428 -0.286 12.332 1.00 0.00 C ATOM 0 H LEU A 58 -4.110 -4.418 13.691 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.704 -3.694 12.988 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.928 -2.903 12.792 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.685 -2.665 11.230 1.00 0.00 H new ATOM 0 HG LEU A 58 -6.376 -1.190 12.295 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -5.964 -0.344 14.554 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -6.316 -2.088 14.554 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.642 -1.518 14.752 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.795 0.687 12.658 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.455 -0.477 12.784 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.331 -0.292 11.246 1.00 0.00 H new ATOM 773 N HIS A 59 -5.052 -5.322 10.637 1.00 0.00 N ATOM 774 CA HIS A 59 -5.178 -6.075 9.389 1.00 0.00 C ATOM 775 C HIS A 59 -5.575 -5.145 8.266 1.00 0.00 C ATOM 776 O HIS A 59 -6.742 -5.079 7.873 1.00 0.00 O ATOM 777 CB HIS A 59 -6.195 -7.212 9.526 1.00 0.00 C ATOM 778 CG HIS A 59 -5.637 -8.557 9.189 1.00 0.00 C ATOM 779 ND1 HIS A 59 -4.593 -9.137 9.881 1.00 0.00 N ATOM 780 CD2 HIS A 59 -5.974 -9.434 8.215 1.00 0.00 C ATOM 781 CE1 HIS A 59 -4.315 -10.313 9.347 1.00 0.00 C ATOM 782 NE2 HIS A 59 -5.136 -10.518 8.332 1.00 0.00 N ATOM 0 H HIS A 59 -4.108 -5.323 11.022 1.00 0.00 H new ATOM 0 HA HIS A 59 -4.210 -6.521 9.160 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -6.572 -7.230 10.549 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -7.046 -7.008 8.876 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -6.756 -9.306 7.482 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.546 -10.993 9.683 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -5.146 -11.344 7.734 1.00 0.00 H new ATOM 791 N LEU A 60 -4.609 -4.393 7.781 1.00 0.00 N ATOM 792 CA LEU A 60 -4.873 -3.426 6.739 1.00 0.00 C ATOM 793 C LEU A 60 -3.727 -3.373 5.718 1.00 0.00 C ATOM 794 O LEU A 60 -3.871 -2.799 4.636 1.00 0.00 O ATOM 795 CB LEU A 60 -5.166 -2.075 7.439 1.00 0.00 C ATOM 796 CG LEU A 60 -4.193 -0.905 7.249 1.00 0.00 C ATOM 797 CD1 LEU A 60 -4.565 0.217 8.184 1.00 0.00 C ATOM 798 CD2 LEU A 60 -2.776 -1.294 7.531 1.00 0.00 C ATOM 0 H LEU A 60 -3.638 -4.433 8.091 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.742 -3.705 6.143 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.149 -1.741 7.108 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.240 -2.270 8.509 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.266 -0.594 6.207 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -3.873 1.048 8.048 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.580 0.550 7.967 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.512 -0.135 9.214 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.126 -0.432 7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.692 -1.639 8.561 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.477 -2.095 6.855 1.00 0.00 H new ATOM 810 N CYS A 61 -2.588 -3.975 6.070 1.00 0.00 N ATOM 811 CA CYS A 61 -1.428 -3.997 5.184 1.00 0.00 C ATOM 812 C CYS A 61 -0.697 -5.326 5.299 1.00 0.00 C ATOM 813 O CYS A 61 -0.806 -5.970 6.358 1.00 0.00 O ATOM 814 CB CYS A 61 -0.459 -2.837 5.480 1.00 0.00 C ATOM 815 SG CYS A 61 0.301 -2.844 7.144 1.00 0.00 S ATOM 816 OXT CYS A 61 -0.031 -5.723 4.324 1.00 0.00 O ATOM 0 H CYS A 61 -2.447 -4.452 6.961 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.795 -3.874 4.165 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.338 -2.855 4.737 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.996 -1.897 5.350 1.00 0.00 H new