USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.0028 (180deg=-0.136) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -174:sc= -0.0104 (180deg=-0.072) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HE2:sc= -5.59! C(o=-5.6!,f=-7.7!) USER MOD Single : A 52 HIS : no HD1:sc= -0.496 K(o=-0.5,f=-1.5) USER MOD Single : A 56 LYS NZ :NH3+ -104:sc= -0.63 (180deg=-2.57!) USER MOD Single : A 59 HIS : no HE2:sc= -0.0156 X(o=-0.016,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 4 -6.205 0.482 -1.571 1.00 0.00 N ATOM 38 CA LYS A 4 -7.393 0.676 -2.359 1.00 0.00 C ATOM 39 C LYS A 4 -7.529 2.186 -2.550 1.00 0.00 C ATOM 40 O LYS A 4 -8.617 2.757 -2.606 1.00 0.00 O ATOM 41 CB LYS A 4 -8.562 0.103 -1.574 1.00 0.00 C ATOM 42 CG LYS A 4 -9.682 -0.501 -2.417 1.00 0.00 C ATOM 43 CD LYS A 4 -10.269 0.476 -3.422 1.00 0.00 C ATOM 44 CE LYS A 4 -11.306 -0.203 -4.298 1.00 0.00 C ATOM 45 NZ LYS A 4 -11.813 0.691 -5.373 1.00 0.00 N ATOM 0 HA LYS A 4 -7.360 0.183 -3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.183 -0.665 -0.899 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.983 0.894 -0.953 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.299 -1.372 -2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.475 -0.854 -1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.725 1.315 -2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.473 0.885 -4.045 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.870 -1.096 -4.747 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.141 -0.532 -3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.518 0.182 -5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.253 1.531 -4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.022 0.985 -5.981 1.00 0.00 H new ATOM 59 N CYS A 5 -6.368 2.814 -2.577 1.00 0.00 N ATOM 60 CA CYS A 5 -6.223 4.242 -2.680 1.00 0.00 C ATOM 61 C CYS A 5 -5.241 4.581 -3.805 1.00 0.00 C ATOM 62 O CYS A 5 -4.061 4.245 -3.713 1.00 0.00 O ATOM 63 CB CYS A 5 -5.664 4.729 -1.341 1.00 0.00 C ATOM 64 SG CYS A 5 -6.464 3.996 0.136 1.00 0.00 S ATOM 0 H CYS A 5 -5.476 2.322 -2.526 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.177 4.719 -2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.597 4.508 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.767 5.813 -1.293 1.00 0.00 H new ATOM 69 N SER A 6 -5.725 5.230 -4.864 1.00 0.00 N ATOM 70 CA SER A 6 -4.872 5.596 -6.002 1.00 0.00 C ATOM 71 C SER A 6 -3.817 6.622 -5.598 1.00 0.00 C ATOM 72 O SER A 6 -3.822 7.110 -4.473 1.00 0.00 O ATOM 73 CB SER A 6 -5.725 6.147 -7.145 1.00 0.00 C ATOM 74 OG SER A 6 -6.764 5.245 -7.485 1.00 0.00 O ATOM 0 H SER A 6 -6.700 5.514 -4.961 1.00 0.00 H new ATOM 0 HA SER A 6 -4.358 4.695 -6.338 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.153 7.107 -6.854 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.097 6.329 -8.017 1.00 0.00 H new ATOM 0 HG SER A 6 -7.297 5.620 -8.217 1.00 0.00 H new ATOM 80 N VAL A 7 -2.913 6.939 -6.524 1.00 0.00 N ATOM 81 CA VAL A 7 -1.843 7.903 -6.264 1.00 0.00 C ATOM 82 C VAL A 7 -2.398 9.237 -5.755 1.00 0.00 C ATOM 83 O VAL A 7 -2.111 9.654 -4.637 1.00 0.00 O ATOM 84 CB VAL A 7 -0.977 8.118 -7.531 1.00 0.00 C ATOM 85 CG1 VAL A 7 -1.834 8.379 -8.764 1.00 0.00 C ATOM 86 CG2 VAL A 7 0.038 9.237 -7.323 1.00 0.00 C ATOM 0 H VAL A 7 -2.900 6.542 -7.463 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.210 7.488 -5.479 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.427 7.193 -7.706 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.189 8.525 -9.631 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.490 7.526 -8.938 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.437 9.273 -8.606 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.630 9.364 -8.229 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.486 10.166 -7.099 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.696 8.982 -6.492 1.00 0.00 H new ATOM 96 N LEU A 8 -3.194 9.890 -6.581 1.00 0.00 N ATOM 97 CA LEU A 8 -3.804 11.171 -6.219 1.00 0.00 C ATOM 98 C LEU A 8 -4.838 10.978 -5.112 1.00 0.00 C ATOM 99 O LEU A 8 -5.110 11.889 -4.337 1.00 0.00 O ATOM 100 CB LEU A 8 -4.453 11.834 -7.441 1.00 0.00 C ATOM 101 CG LEU A 8 -5.594 11.046 -8.097 1.00 0.00 C ATOM 102 CD1 LEU A 8 -6.607 11.997 -8.715 1.00 0.00 C ATOM 103 CD2 LEU A 8 -5.050 10.098 -9.156 1.00 0.00 C ATOM 0 H LEU A 8 -3.439 9.558 -7.514 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.015 11.828 -5.851 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.835 12.810 -7.142 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.680 12.010 -8.189 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.091 10.456 -7.327 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.410 11.423 -9.177 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.021 12.642 -7.940 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.117 12.609 -9.472 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.874 9.548 -9.610 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.529 10.670 -9.924 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.356 9.396 -8.694 1.00 0.00 H new ATOM 115 N LYS A 9 -5.400 9.773 -5.024 1.00 0.00 N ATOM 116 CA LYS A 9 -6.378 9.465 -3.994 1.00 0.00 C ATOM 117 C LYS A 9 -5.683 9.153 -2.667 1.00 0.00 C ATOM 118 O LYS A 9 -6.336 8.953 -1.644 1.00 0.00 O ATOM 119 CB LYS A 9 -7.268 8.308 -4.438 1.00 0.00 C ATOM 120 CG LYS A 9 -8.287 8.707 -5.499 1.00 0.00 C ATOM 121 CD LYS A 9 -9.168 7.542 -5.908 1.00 0.00 C ATOM 122 CE LYS A 9 -10.339 8.011 -6.758 1.00 0.00 C ATOM 123 NZ LYS A 9 -9.911 8.873 -7.895 1.00 0.00 N ATOM 0 H LYS A 9 -5.192 8.999 -5.655 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.011 10.339 -3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.642 7.506 -4.828 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.794 7.909 -3.571 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.910 9.516 -5.117 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.766 9.092 -6.375 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.578 6.815 -6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.541 7.035 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.873 7.143 -7.145 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.040 8.563 -6.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.695 8.971 -8.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.643 9.812 -7.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.095 8.439 -8.372 1.00 0.00 H new ATOM 137 N LYS A 10 -4.350 9.159 -2.691 1.00 0.00 N ATOM 138 CA LYS A 10 -3.546 8.930 -1.494 1.00 0.00 C ATOM 139 C LYS A 10 -3.503 10.234 -0.702 1.00 0.00 C ATOM 140 O LYS A 10 -3.020 10.299 0.424 1.00 0.00 O ATOM 141 CB LYS A 10 -2.128 8.502 -1.887 1.00 0.00 C ATOM 142 CG LYS A 10 -1.293 7.955 -0.741 1.00 0.00 C ATOM 143 CD LYS A 10 0.145 8.440 -0.813 1.00 0.00 C ATOM 144 CE LYS A 10 0.776 8.170 -2.172 1.00 0.00 C ATOM 145 NZ LYS A 10 2.041 8.932 -2.345 1.00 0.00 N ATOM 0 H LYS A 10 -3.802 9.322 -3.536 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.983 8.136 -0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.194 7.742 -2.666 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.611 9.358 -2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.733 8.260 0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.311 6.865 -0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.177 9.510 -0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.732 7.948 -0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.975 7.103 -2.277 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.075 8.442 -2.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.445 8.726 -3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.846 9.951 -2.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.718 8.653 -1.606 1.00 0.00 H new ATOM 159 N VAL A 11 -4.034 11.271 -1.336 1.00 0.00 N ATOM 160 CA VAL A 11 -4.105 12.594 -0.768 1.00 0.00 C ATOM 161 C VAL A 11 -5.483 12.789 -0.140 1.00 0.00 C ATOM 162 O VAL A 11 -5.678 13.608 0.759 1.00 0.00 O ATOM 163 CB VAL A 11 -3.851 13.632 -1.893 1.00 0.00 C ATOM 164 CG1 VAL A 11 -5.104 14.413 -2.265 1.00 0.00 C ATOM 165 CG2 VAL A 11 -2.711 14.556 -1.533 1.00 0.00 C ATOM 0 H VAL A 11 -4.431 11.207 -2.273 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.350 12.727 0.007 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.564 13.069 -2.781 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.868 15.124 -3.056 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.872 13.723 -2.614 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.470 14.951 -1.391 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.555 15.273 -2.339 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.952 15.090 -0.614 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.802 13.972 -1.386 1.00 0.00 H new ATOM 175 N ALA A 12 -6.438 12.021 -0.650 1.00 0.00 N ATOM 176 CA ALA A 12 -7.817 12.082 -0.187 1.00 0.00 C ATOM 177 C ALA A 12 -8.095 11.105 0.952 1.00 0.00 C ATOM 178 O ALA A 12 -9.123 11.218 1.620 1.00 0.00 O ATOM 179 CB ALA A 12 -8.772 11.816 -1.338 1.00 0.00 C ATOM 0 H ALA A 12 -6.278 11.341 -1.393 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.977 13.088 0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -9.799 11.865 -0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.624 12.567 -2.114 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.579 10.825 -1.750 1.00 0.00 H new ATOM 185 N CYS A 13 -7.192 10.148 1.191 1.00 0.00 N ATOM 186 CA CYS A 13 -7.404 9.189 2.278 1.00 0.00 C ATOM 187 C CYS A 13 -7.308 9.885 3.611 1.00 0.00 C ATOM 188 O CYS A 13 -7.879 9.426 4.594 1.00 0.00 O ATOM 189 CB CYS A 13 -6.406 8.040 2.267 1.00 0.00 C ATOM 190 SG CYS A 13 -4.669 8.565 2.166 1.00 0.00 S ATOM 0 H CYS A 13 -6.330 10.018 0.662 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.399 8.773 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.543 7.446 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.627 7.389 1.421 1.00 0.00 H new ATOM 195 N ALA A 14 -6.596 11.005 3.637 1.00 0.00 N ATOM 196 CA ALA A 14 -6.457 11.767 4.854 1.00 0.00 C ATOM 197 C ALA A 14 -7.823 12.264 5.271 1.00 0.00 C ATOM 198 O ALA A 14 -8.191 12.164 6.421 1.00 0.00 O ATOM 199 CB ALA A 14 -5.485 12.924 4.668 1.00 0.00 C ATOM 0 H ALA A 14 -6.111 11.397 2.830 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.047 11.130 5.638 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.400 13.481 5.601 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.506 12.535 4.387 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.852 13.585 3.883 1.00 0.00 H new ATOM 205 N ALA A 15 -8.588 12.757 4.304 1.00 0.00 N ATOM 206 CA ALA A 15 -9.938 13.233 4.566 1.00 0.00 C ATOM 207 C ALA A 15 -10.836 12.088 5.028 1.00 0.00 C ATOM 208 O ALA A 15 -11.823 12.302 5.732 1.00 0.00 O ATOM 209 CB ALA A 15 -10.513 13.884 3.320 1.00 0.00 C ATOM 0 H ALA A 15 -8.294 12.837 3.330 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.893 13.974 5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.523 14.237 3.527 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.887 14.727 3.028 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.542 13.156 2.509 1.00 0.00 H new ATOM 215 N ALA A 16 -10.477 10.876 4.622 1.00 0.00 N ATOM 216 CA ALA A 16 -11.226 9.682 4.978 1.00 0.00 C ATOM 217 C ALA A 16 -10.890 9.196 6.382 1.00 0.00 C ATOM 218 O ALA A 16 -11.786 9.013 7.205 1.00 0.00 O ATOM 219 CB ALA A 16 -10.969 8.577 3.965 1.00 0.00 C ATOM 0 H ALA A 16 -9.660 10.696 4.038 1.00 0.00 H new ATOM 0 HA ALA A 16 -12.284 9.944 4.965 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.536 7.689 4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.281 8.911 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.906 8.338 3.949 1.00 0.00 H new ATOM 225 N ILE A 17 -9.612 8.954 6.658 1.00 0.00 N ATOM 226 CA ILE A 17 -9.230 8.456 7.959 1.00 0.00 C ATOM 227 C ILE A 17 -9.169 9.547 9.035 1.00 0.00 C ATOM 228 O ILE A 17 -9.400 9.256 10.204 1.00 0.00 O ATOM 229 CB ILE A 17 -7.919 7.618 7.911 1.00 0.00 C ATOM 230 CG1 ILE A 17 -7.521 7.217 9.303 1.00 0.00 C ATOM 231 CG2 ILE A 17 -6.734 8.325 7.280 1.00 0.00 C ATOM 232 CD1 ILE A 17 -6.609 8.226 9.967 1.00 0.00 C ATOM 0 H ILE A 17 -8.841 9.094 6.005 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.033 7.782 8.258 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.156 6.760 7.281 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.418 7.090 9.910 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.020 6.249 9.268 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.868 7.664 7.291 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.975 8.590 6.250 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.507 9.230 7.844 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.355 7.882 10.970 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.698 8.335 9.379 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.117 9.189 10.031 1.00 0.00 H new ATOM 244 N ALA A 18 -8.856 10.785 8.663 1.00 0.00 N ATOM 245 CA ALA A 18 -8.775 11.884 9.644 1.00 0.00 C ATOM 246 C ALA A 18 -10.006 11.923 10.534 1.00 0.00 C ATOM 247 O ALA A 18 -9.904 12.206 11.722 1.00 0.00 O ATOM 248 CB ALA A 18 -8.597 13.232 8.969 1.00 0.00 C ATOM 0 H ALA A 18 -8.655 11.060 7.701 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.897 11.686 10.259 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.542 14.014 9.727 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.677 13.228 8.385 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.444 13.424 8.311 1.00 0.00 H new ATOM 254 N GLY A 19 -11.164 11.611 9.961 1.00 0.00 N ATOM 255 CA GLY A 19 -12.387 11.590 10.738 1.00 0.00 C ATOM 256 C GLY A 19 -12.343 10.522 11.817 1.00 0.00 C ATOM 257 O GLY A 19 -12.964 10.664 12.872 1.00 0.00 O ATOM 0 H GLY A 19 -11.276 11.373 8.975 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.544 12.566 11.197 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -13.235 11.407 10.078 1.00 0.00 H new ATOM 261 N ALA A 20 -11.592 9.452 11.555 1.00 0.00 N ATOM 262 CA ALA A 20 -11.445 8.365 12.503 1.00 0.00 C ATOM 263 C ALA A 20 -10.414 8.687 13.572 1.00 0.00 C ATOM 264 O ALA A 20 -10.601 8.328 14.731 1.00 0.00 O ATOM 265 CB ALA A 20 -11.076 7.090 11.786 1.00 0.00 C ATOM 0 H ALA A 20 -11.075 9.322 10.685 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.405 8.229 13.001 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.969 6.283 12.511 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.859 6.835 11.071 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.133 7.230 11.257 1.00 0.00 H new ATOM 271 N VAL A 21 -9.333 9.372 13.214 1.00 0.00 N ATOM 272 CA VAL A 21 -8.344 9.722 14.233 1.00 0.00 C ATOM 273 C VAL A 21 -8.941 10.774 15.126 1.00 0.00 C ATOM 274 O VAL A 21 -8.729 10.783 16.327 1.00 0.00 O ATOM 275 CB VAL A 21 -7.005 10.248 13.701 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.331 9.226 12.826 1.00 0.00 C ATOM 277 CG2 VAL A 21 -7.141 11.579 12.991 1.00 0.00 C ATOM 0 H VAL A 21 -9.121 9.686 12.267 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.112 8.793 14.753 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.370 10.425 14.569 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.384 9.626 12.463 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.145 8.320 13.402 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.975 8.991 11.978 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.163 11.903 12.635 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.818 11.472 12.143 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.540 12.321 13.682 1.00 0.00 H new ATOM 287 N ALA A 22 -9.714 11.636 14.490 1.00 0.00 N ATOM 288 CA ALA A 22 -10.426 12.713 15.152 1.00 0.00 C ATOM 289 C ALA A 22 -11.306 12.128 16.244 1.00 0.00 C ATOM 290 O ALA A 22 -11.529 12.751 17.284 1.00 0.00 O ATOM 291 CB ALA A 22 -11.268 13.470 14.134 1.00 0.00 C ATOM 0 H ALA A 22 -9.867 11.606 13.482 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.717 13.409 15.601 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.802 14.279 14.633 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.620 13.885 13.362 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.986 12.789 13.677 1.00 0.00 H new ATOM 297 N ALA A 23 -11.774 10.898 16.005 1.00 0.00 N ATOM 298 CA ALA A 23 -12.595 10.198 16.972 1.00 0.00 C ATOM 299 C ALA A 23 -11.788 9.960 18.247 1.00 0.00 C ATOM 300 O ALA A 23 -12.311 10.068 19.352 1.00 0.00 O ATOM 301 CB ALA A 23 -13.105 8.886 16.386 1.00 0.00 C ATOM 0 H ALA A 23 -11.593 10.375 15.148 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.464 10.807 17.220 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.720 8.372 17.125 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.702 9.092 15.497 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.258 8.255 16.116 1.00 0.00 H new ATOM 307 N CYS A 24 -10.498 9.664 18.089 1.00 0.00 N ATOM 308 CA CYS A 24 -9.629 9.444 19.237 1.00 0.00 C ATOM 309 C CYS A 24 -8.832 10.705 19.588 1.00 0.00 C ATOM 310 O CYS A 24 -9.118 11.351 20.597 1.00 0.00 O ATOM 311 CB CYS A 24 -8.691 8.269 18.983 1.00 0.00 C ATOM 312 SG CYS A 24 -8.858 6.928 20.206 1.00 0.00 S ATOM 0 H CYS A 24 -10.038 9.572 17.183 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.263 9.205 20.091 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.884 7.869 17.988 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.662 8.628 18.988 1.00 0.00 H new ATOM 317 N GLY A 25 -7.845 11.077 18.764 1.00 0.00 N ATOM 318 CA GLY A 25 -7.071 12.268 19.061 1.00 0.00 C ATOM 319 C GLY A 25 -5.945 12.553 18.076 1.00 0.00 C ATOM 320 O GLY A 25 -5.601 13.715 17.855 1.00 0.00 O ATOM 0 H GLY A 25 -7.576 10.582 17.914 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.743 13.126 19.083 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.646 12.170 20.060 1.00 0.00 H new ATOM 324 N GLY A 26 -5.357 11.513 17.491 1.00 0.00 N ATOM 325 CA GLY A 26 -4.262 11.720 16.556 1.00 0.00 C ATOM 326 C GLY A 26 -3.555 10.432 16.182 1.00 0.00 C ATOM 327 O GLY A 26 -2.716 9.934 16.937 1.00 0.00 O ATOM 0 H GLY A 26 -5.615 10.538 17.645 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.647 12.193 15.653 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.541 12.410 16.995 1.00 0.00 H new ATOM 331 N ILE A 27 -3.911 9.908 15.012 1.00 0.00 N ATOM 332 CA ILE A 27 -3.352 8.667 14.468 1.00 0.00 C ATOM 333 C ILE A 27 -3.217 7.553 15.522 1.00 0.00 C ATOM 334 O ILE A 27 -2.175 6.920 15.697 1.00 0.00 O ATOM 335 CB ILE A 27 -2.031 8.912 13.683 1.00 0.00 C ATOM 336 CG1 ILE A 27 -2.330 9.779 12.463 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.416 7.603 13.188 1.00 0.00 C ATOM 338 CD1 ILE A 27 -3.101 9.015 11.399 1.00 0.00 C ATOM 0 H ILE A 27 -4.607 10.338 14.403 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.080 8.299 13.745 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.329 9.399 14.359 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.905 10.653 12.771 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.395 10.146 12.040 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.495 7.816 12.645 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.194 6.960 14.040 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.119 7.098 12.526 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.293 9.669 10.548 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.515 8.156 11.071 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.049 8.671 11.813 1.00 0.00 H new ATOM 350 N ASP A 28 -4.324 7.262 16.173 1.00 0.00 N ATOM 351 CA ASP A 28 -4.383 6.172 17.108 1.00 0.00 C ATOM 352 C ASP A 28 -4.839 5.021 16.246 1.00 0.00 C ATOM 353 O ASP A 28 -6.021 4.715 16.212 1.00 0.00 O ATOM 354 CB ASP A 28 -5.400 6.445 18.218 1.00 0.00 C ATOM 355 CG ASP A 28 -5.273 7.819 18.834 1.00 0.00 C ATOM 356 OD1 ASP A 28 -5.598 8.809 18.150 1.00 0.00 O ATOM 357 OD2 ASP A 28 -4.859 7.909 20.006 1.00 0.00 O ATOM 0 H ASP A 28 -5.200 7.774 16.066 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.435 5.994 17.616 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -6.406 6.329 17.814 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.282 5.694 18.999 1.00 0.00 H new ATOM 362 N LEU A 29 -3.912 4.481 15.455 1.00 0.00 N ATOM 363 CA LEU A 29 -4.207 3.461 14.468 1.00 0.00 C ATOM 364 C LEU A 29 -5.219 2.375 14.904 1.00 0.00 C ATOM 365 O LEU A 29 -6.101 2.048 14.109 1.00 0.00 O ATOM 366 CB LEU A 29 -2.911 2.894 13.834 1.00 0.00 C ATOM 367 CG LEU A 29 -1.850 2.272 14.757 1.00 0.00 C ATOM 368 CD1 LEU A 29 -0.761 1.612 13.921 1.00 0.00 C ATOM 369 CD2 LEU A 29 -1.211 3.317 15.657 1.00 0.00 C ATOM 0 H LEU A 29 -2.928 4.747 15.487 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.755 3.979 13.681 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.203 2.136 13.107 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.434 3.701 13.278 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.350 1.532 15.382 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.012 1.173 14.580 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.201 0.831 13.301 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.289 2.359 13.283 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.466 2.841 16.295 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.730 4.080 15.044 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.978 3.781 16.278 1.00 0.00 H new ATOM 381 N PRO A 30 -5.183 1.819 16.144 1.00 0.00 N ATOM 382 CA PRO A 30 -6.185 0.824 16.553 1.00 0.00 C ATOM 383 C PRO A 30 -7.559 1.462 16.773 1.00 0.00 C ATOM 384 O PRO A 30 -8.593 0.809 16.671 1.00 0.00 O ATOM 385 CB PRO A 30 -5.666 0.269 17.886 1.00 0.00 C ATOM 386 CG PRO A 30 -4.353 0.936 18.156 1.00 0.00 C ATOM 387 CD PRO A 30 -4.239 2.120 17.233 1.00 0.00 C ATOM 0 HA PRO A 30 -6.313 0.060 15.786 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.374 0.471 18.690 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.545 -0.813 17.832 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.294 1.256 19.196 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.530 0.241 17.989 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.500 3.048 17.741 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.222 2.237 16.858 1.00 0.00 H new ATOM 395 N CYS A 31 -7.541 2.747 17.094 1.00 0.00 N ATOM 396 CA CYS A 31 -8.746 3.515 17.364 1.00 0.00 C ATOM 397 C CYS A 31 -9.399 4.024 16.081 1.00 0.00 C ATOM 398 O CYS A 31 -10.608 3.890 15.899 1.00 0.00 O ATOM 399 CB CYS A 31 -8.378 4.705 18.238 1.00 0.00 C ATOM 400 SG CYS A 31 -9.758 5.438 19.167 1.00 0.00 S ATOM 0 H CYS A 31 -6.682 3.290 17.175 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.460 2.862 17.866 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.610 4.392 18.945 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.935 5.476 17.607 1.00 0.00 H new ATOM 405 N VAL A 32 -8.600 4.632 15.194 1.00 0.00 N ATOM 406 CA VAL A 32 -9.141 5.175 13.939 1.00 0.00 C ATOM 407 C VAL A 32 -9.695 4.053 13.075 1.00 0.00 C ATOM 408 O VAL A 32 -10.670 4.244 12.367 1.00 0.00 O ATOM 409 CB VAL A 32 -8.102 6.027 13.131 1.00 0.00 C ATOM 410 CG1 VAL A 32 -6.921 6.385 14.006 1.00 0.00 C ATOM 411 CG2 VAL A 32 -7.657 5.363 11.836 1.00 0.00 C ATOM 0 H VAL A 32 -7.595 4.759 15.317 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.946 5.856 14.217 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.609 6.944 12.831 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.208 6.976 13.431 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.265 6.964 14.863 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.437 5.473 14.355 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.939 6.005 11.326 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.191 4.404 12.061 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.522 5.204 11.193 1.00 0.00 H new ATOM 421 N LEU A 33 -9.085 2.876 13.142 1.00 0.00 N ATOM 422 CA LEU A 33 -9.548 1.756 12.352 1.00 0.00 C ATOM 423 C LEU A 33 -10.889 1.222 12.854 1.00 0.00 C ATOM 424 O LEU A 33 -11.442 0.295 12.277 1.00 0.00 O ATOM 425 CB LEU A 33 -8.509 0.649 12.350 1.00 0.00 C ATOM 426 CG LEU A 33 -8.292 -0.012 10.993 1.00 0.00 C ATOM 427 CD1 LEU A 33 -7.140 0.639 10.234 1.00 0.00 C ATOM 428 CD2 LEU A 33 -8.050 -1.486 11.185 1.00 0.00 C ATOM 0 H LEU A 33 -8.276 2.679 13.731 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.696 2.111 11.332 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.560 1.058 12.697 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -8.808 -0.114 13.068 1.00 0.00 H new ATOM 0 HG LEU A 33 -9.189 0.126 10.390 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.013 0.144 9.271 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.361 1.694 10.073 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.222 0.545 10.815 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.895 -1.959 10.215 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.166 -1.632 11.805 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.914 -1.936 11.674 1.00 0.00 H new ATOM 440 N ALA A 34 -11.425 1.819 13.910 1.00 0.00 N ATOM 441 CA ALA A 34 -12.717 1.404 14.441 1.00 0.00 C ATOM 442 C ALA A 34 -13.825 2.198 13.757 1.00 0.00 C ATOM 443 O ALA A 34 -14.983 1.780 13.716 1.00 0.00 O ATOM 444 CB ALA A 34 -12.770 1.601 15.949 1.00 0.00 C ATOM 0 H ALA A 34 -10.987 2.590 14.415 1.00 0.00 H new ATOM 0 HA ALA A 34 -12.859 0.342 14.239 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -13.744 1.285 16.323 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.989 1.006 16.421 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -12.616 2.654 16.184 1.00 0.00 H new ATOM 450 N ALA A 35 -13.448 3.347 13.204 1.00 0.00 N ATOM 451 CA ALA A 35 -14.381 4.210 12.493 1.00 0.00 C ATOM 452 C ALA A 35 -14.034 4.231 11.012 1.00 0.00 C ATOM 453 O ALA A 35 -14.913 4.156 10.153 1.00 0.00 O ATOM 454 CB ALA A 35 -14.351 5.620 13.062 1.00 0.00 C ATOM 0 H ALA A 35 -12.493 3.703 13.236 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.389 3.815 12.619 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -15.055 6.248 12.516 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.630 5.593 14.115 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.346 6.031 12.963 1.00 0.00 H new ATOM 460 N LEU A 36 -12.735 4.309 10.732 1.00 0.00 N ATOM 461 CA LEU A 36 -12.226 4.317 9.369 1.00 0.00 C ATOM 462 C LEU A 36 -12.448 2.984 8.694 1.00 0.00 C ATOM 463 O LEU A 36 -12.341 2.874 7.478 1.00 0.00 O ATOM 464 CB LEU A 36 -10.711 4.581 9.346 1.00 0.00 C ATOM 465 CG LEU A 36 -10.060 4.253 8.001 1.00 0.00 C ATOM 466 CD1 LEU A 36 -10.422 5.305 7.006 1.00 0.00 C ATOM 467 CD2 LEU A 36 -8.560 4.105 8.073 1.00 0.00 C ATOM 0 H LEU A 36 -12.009 4.368 11.446 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.764 5.107 8.845 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.528 5.629 9.584 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.234 3.989 10.127 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.446 3.281 7.693 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.959 5.073 6.047 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.505 5.337 6.888 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.066 6.274 7.356 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.169 3.873 7.082 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.119 5.037 8.428 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.307 3.298 8.761 1.00 0.00 H new ATOM 479 N LYS A 37 -12.693 1.953 9.476 1.00 0.00 N ATOM 480 CA LYS A 37 -12.837 0.630 8.906 1.00 0.00 C ATOM 481 C LYS A 37 -13.960 0.554 7.870 1.00 0.00 C ATOM 482 O LYS A 37 -14.008 -0.392 7.076 1.00 0.00 O ATOM 483 CB LYS A 37 -13.037 -0.423 9.995 1.00 0.00 C ATOM 484 CG LYS A 37 -12.691 -1.840 9.559 1.00 0.00 C ATOM 485 CD LYS A 37 -12.991 -2.850 10.658 1.00 0.00 C ATOM 486 CE LYS A 37 -12.543 -4.258 10.279 1.00 0.00 C ATOM 487 NZ LYS A 37 -13.179 -4.746 9.022 1.00 0.00 N ATOM 0 H LYS A 37 -12.795 2.003 10.490 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.905 0.417 8.383 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.424 -0.160 10.857 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.076 -0.399 10.323 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.258 -2.095 8.664 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.635 -1.893 9.293 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.490 -2.545 11.577 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.061 -2.854 10.865 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.459 -4.271 10.162 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.784 -4.943 11.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.920 -5.741 8.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.213 -4.666 9.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.849 -4.172 8.220 1.00 0.00 H new ATOM 501 N ALA A 38 -14.823 1.576 7.830 1.00 0.00 N ATOM 502 CA ALA A 38 -15.877 1.633 6.825 1.00 0.00 C ATOM 503 C ALA A 38 -15.195 1.628 5.464 1.00 0.00 C ATOM 504 O ALA A 38 -15.675 1.040 4.493 1.00 0.00 O ATOM 505 CB ALA A 38 -16.722 2.882 7.004 1.00 0.00 C ATOM 0 H ALA A 38 -14.809 2.364 8.477 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.549 0.780 6.920 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.503 2.905 6.244 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.179 2.873 7.993 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.091 3.765 6.903 1.00 0.00 H new ATOM 511 N ALA A 39 -14.011 2.236 5.468 1.00 0.00 N ATOM 512 CA ALA A 39 -13.127 2.290 4.321 1.00 0.00 C ATOM 513 C ALA A 39 -12.231 1.068 4.359 1.00 0.00 C ATOM 514 O ALA A 39 -11.010 1.199 4.503 1.00 0.00 O ATOM 515 CB ALA A 39 -12.253 3.535 4.376 1.00 0.00 C ATOM 0 H ALA A 39 -13.638 2.713 6.289 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.722 2.317 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.596 3.557 3.506 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.885 4.423 4.377 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.651 3.517 5.285 1.00 0.00 H new ATOM 521 N GLU A 40 -12.838 -0.112 4.268 1.00 0.00 N ATOM 522 CA GLU A 40 -12.103 -1.371 4.319 1.00 0.00 C ATOM 523 C GLU A 40 -11.225 -1.502 3.083 1.00 0.00 C ATOM 524 O GLU A 40 -11.555 -2.215 2.134 1.00 0.00 O ATOM 525 CB GLU A 40 -13.082 -2.543 4.424 1.00 0.00 C ATOM 526 CG GLU A 40 -12.443 -3.843 4.875 1.00 0.00 C ATOM 527 CD GLU A 40 -13.459 -4.947 5.034 1.00 0.00 C ATOM 528 OE1 GLU A 40 -14.076 -5.339 4.023 1.00 0.00 O ATOM 529 OE2 GLU A 40 -13.655 -5.411 6.173 1.00 0.00 O ATOM 0 H GLU A 40 -13.846 -0.222 4.158 1.00 0.00 H new ATOM 0 HA GLU A 40 -11.462 -1.384 5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.875 -2.279 5.123 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.552 -2.699 3.453 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.688 -4.147 4.150 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -11.929 -3.684 5.823 1.00 0.00 H new ATOM 536 N GLY A 41 -10.118 -0.782 3.095 1.00 0.00 N ATOM 537 CA GLY A 41 -9.222 -0.797 1.976 1.00 0.00 C ATOM 538 C GLY A 41 -8.470 0.509 1.790 1.00 0.00 C ATOM 539 O GLY A 41 -7.444 0.525 1.111 1.00 0.00 O ATOM 0 H GLY A 41 -9.827 -0.185 3.869 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.504 -1.606 2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.787 -1.015 1.070 1.00 0.00 H new ATOM 543 N CYS A 42 -8.903 1.615 2.411 1.00 0.00 N ATOM 544 CA CYS A 42 -8.148 2.837 2.248 1.00 0.00 C ATOM 545 C CYS A 42 -7.435 3.111 3.533 1.00 0.00 C ATOM 546 O CYS A 42 -6.694 4.082 3.677 1.00 0.00 O ATOM 547 CB CYS A 42 -8.991 4.018 1.783 1.00 0.00 C ATOM 548 SG CYS A 42 -8.367 4.721 0.212 1.00 0.00 S ATOM 0 H CYS A 42 -9.733 1.679 3.001 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.426 2.701 1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -10.025 3.698 1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.991 4.790 2.552 1.00 0.00 H new ATOM 553 N ALA A 43 -7.618 2.169 4.441 1.00 0.00 N ATOM 554 CA ALA A 43 -6.952 2.189 5.709 1.00 0.00 C ATOM 555 C ALA A 43 -5.476 1.991 5.440 1.00 0.00 C ATOM 556 O ALA A 43 -4.626 2.513 6.144 1.00 0.00 O ATOM 557 CB ALA A 43 -7.491 1.090 6.590 1.00 0.00 C ATOM 0 H ALA A 43 -8.238 1.370 4.309 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.117 3.134 6.227 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.980 1.111 7.552 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.560 1.238 6.744 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.323 0.125 6.112 1.00 0.00 H new ATOM 563 N SER A 44 -5.193 1.248 4.369 1.00 0.00 N ATOM 564 CA SER A 44 -3.834 1.002 3.931 1.00 0.00 C ATOM 565 C SER A 44 -3.145 2.333 3.671 1.00 0.00 C ATOM 566 O SER A 44 -1.946 2.458 3.859 1.00 0.00 O ATOM 567 CB SER A 44 -3.828 0.157 2.656 1.00 0.00 C ATOM 568 OG SER A 44 -2.525 0.089 2.103 1.00 0.00 O ATOM 0 H SER A 44 -5.904 0.804 3.787 1.00 0.00 H new ATOM 0 HA SER A 44 -3.301 0.456 4.709 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.186 -0.848 2.879 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.515 0.586 1.927 1.00 0.00 H new ATOM 0 HG SER A 44 -2.543 -0.457 1.289 1.00 0.00 H new ATOM 574 N CYS A 45 -3.932 3.330 3.269 1.00 0.00 N ATOM 575 CA CYS A 45 -3.403 4.670 3.021 1.00 0.00 C ATOM 576 C CYS A 45 -3.073 5.294 4.362 1.00 0.00 C ATOM 577 O CYS A 45 -2.009 5.880 4.557 1.00 0.00 O ATOM 578 CB CYS A 45 -4.427 5.540 2.289 1.00 0.00 C ATOM 579 SG CYS A 45 -3.709 6.955 1.396 1.00 0.00 S ATOM 0 H CYS A 45 -4.935 3.236 3.109 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.515 4.601 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.974 4.918 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.153 5.912 3.012 1.00 0.00 H new ATOM 584 N PHE A 46 -4.010 5.108 5.287 1.00 0.00 N ATOM 585 CA PHE A 46 -3.895 5.582 6.657 1.00 0.00 C ATOM 586 C PHE A 46 -2.620 5.054 7.300 1.00 0.00 C ATOM 587 O PHE A 46 -1.733 5.817 7.666 1.00 0.00 O ATOM 588 CB PHE A 46 -5.138 5.113 7.444 1.00 0.00 C ATOM 589 CG PHE A 46 -4.927 4.851 8.911 1.00 0.00 C ATOM 590 CD1 PHE A 46 -4.768 5.884 9.807 1.00 0.00 C ATOM 591 CD2 PHE A 46 -4.896 3.556 9.396 1.00 0.00 C ATOM 592 CE1 PHE A 46 -4.592 5.649 11.122 1.00 0.00 C ATOM 593 CE2 PHE A 46 -4.717 3.310 10.727 1.00 0.00 C ATOM 594 CZ PHE A 46 -4.565 4.354 11.597 1.00 0.00 C ATOM 0 H PHE A 46 -4.883 4.615 5.100 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.843 6.671 6.668 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.917 5.868 7.338 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.513 4.200 6.982 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.785 6.903 9.449 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.015 2.728 8.713 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.472 6.476 11.806 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.696 2.294 11.092 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.424 4.166 12.651 1.00 0.00 H new ATOM 604 N CYS A 47 -2.564 3.744 7.471 1.00 0.00 N ATOM 605 CA CYS A 47 -1.435 3.099 8.125 1.00 0.00 C ATOM 606 C CYS A 47 -0.217 2.874 7.219 1.00 0.00 C ATOM 607 O CYS A 47 0.697 2.182 7.629 1.00 0.00 O ATOM 608 CB CYS A 47 -1.910 1.763 8.688 1.00 0.00 C ATOM 609 SG CYS A 47 -0.915 1.094 10.056 1.00 0.00 S ATOM 0 H CYS A 47 -3.293 3.101 7.163 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.092 3.775 8.908 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.938 1.878 9.031 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.924 1.032 7.880 1.00 0.00 H new ATOM 614 N GLU A 48 -0.183 3.438 6.010 1.00 0.00 N ATOM 615 CA GLU A 48 0.972 3.230 5.115 1.00 0.00 C ATOM 616 C GLU A 48 2.300 3.558 5.798 1.00 0.00 C ATOM 617 O GLU A 48 3.229 2.747 5.786 1.00 0.00 O ATOM 618 CB GLU A 48 0.853 4.054 3.830 1.00 0.00 C ATOM 619 CG GLU A 48 0.688 3.202 2.579 1.00 0.00 C ATOM 620 CD GLU A 48 1.529 3.697 1.426 1.00 0.00 C ATOM 621 OE1 GLU A 48 2.766 3.728 1.565 1.00 0.00 O ATOM 622 OE2 GLU A 48 0.957 4.046 0.380 1.00 0.00 O ATOM 0 H GLU A 48 -0.921 4.030 5.628 1.00 0.00 H new ATOM 0 HA GLU A 48 0.962 2.170 4.861 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.001 4.728 3.917 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.742 4.676 3.722 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.960 2.171 2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.361 3.196 2.283 1.00 0.00 H new ATOM 629 N ASP A 49 2.390 4.746 6.381 1.00 0.00 N ATOM 630 CA ASP A 49 3.611 5.174 7.059 1.00 0.00 C ATOM 631 C ASP A 49 3.840 4.367 8.335 1.00 0.00 C ATOM 632 O ASP A 49 4.932 3.851 8.570 1.00 0.00 O ATOM 633 CB ASP A 49 3.530 6.669 7.395 1.00 0.00 C ATOM 634 CG ASP A 49 4.815 7.227 7.976 1.00 0.00 C ATOM 635 OD1 ASP A 49 5.843 6.518 7.967 1.00 0.00 O ATOM 636 OD2 ASP A 49 4.798 8.387 8.432 1.00 0.00 O ATOM 0 H ASP A 49 1.635 5.431 6.399 1.00 0.00 H new ATOM 0 HA ASP A 49 4.452 5.000 6.387 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.278 7.224 6.491 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.719 6.831 8.105 1.00 0.00 H new ATOM 641 N HIS A 50 2.811 4.280 9.164 1.00 0.00 N ATOM 642 CA HIS A 50 2.905 3.562 10.434 1.00 0.00 C ATOM 643 C HIS A 50 2.366 2.132 10.359 1.00 0.00 C ATOM 644 O HIS A 50 1.649 1.697 11.261 1.00 0.00 O ATOM 645 CB HIS A 50 2.177 4.346 11.538 1.00 0.00 C ATOM 646 CG HIS A 50 0.873 4.951 11.107 1.00 0.00 C ATOM 647 ND1 HIS A 50 -0.298 4.236 11.001 1.00 0.00 N ATOM 648 CD2 HIS A 50 0.574 6.216 10.724 1.00 0.00 C ATOM 649 CE1 HIS A 50 -1.260 5.037 10.577 1.00 0.00 C ATOM 650 NE2 HIS A 50 -0.757 6.245 10.398 1.00 0.00 N ATOM 0 H HIS A 50 1.898 4.697 8.983 1.00 0.00 H new ATOM 0 HA HIS A 50 3.966 3.483 10.672 1.00 0.00 H new ATOM 0 HB2 HIS A 50 1.994 3.679 12.381 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.832 5.140 11.896 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -0.406 3.245 11.216 1.00 0.00 H new ATOM 0 HD2 HIS A 50 1.260 7.049 10.683 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.287 4.751 10.405 1.00 0.00 H new ATOM 659 N CYS A 51 2.727 1.394 9.308 1.00 0.00 N ATOM 660 CA CYS A 51 2.283 0.003 9.162 1.00 0.00 C ATOM 661 C CYS A 51 3.082 -0.909 10.084 1.00 0.00 C ATOM 662 O CYS A 51 3.842 -1.769 9.632 1.00 0.00 O ATOM 663 CB CYS A 51 2.395 -0.494 7.709 1.00 0.00 C ATOM 664 SG CYS A 51 0.820 -0.492 6.782 1.00 0.00 S ATOM 0 H CYS A 51 3.321 1.731 8.550 1.00 0.00 H new ATOM 0 HA CYS A 51 1.230 -0.028 9.442 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.114 0.131 7.179 1.00 0.00 H new ATOM 0 HB3 CYS A 51 2.797 -1.507 7.715 1.00 0.00 H new ATOM 669 N HIS A 52 2.909 -0.699 11.381 1.00 0.00 N ATOM 670 CA HIS A 52 3.595 -1.472 12.402 1.00 0.00 C ATOM 671 C HIS A 52 2.755 -1.513 13.673 1.00 0.00 C ATOM 672 O HIS A 52 1.696 -0.886 13.741 1.00 0.00 O ATOM 673 CB HIS A 52 4.971 -0.857 12.702 1.00 0.00 C ATOM 674 CG HIS A 52 4.937 0.600 13.085 1.00 0.00 C ATOM 675 ND1 HIS A 52 4.203 1.096 14.144 1.00 0.00 N ATOM 676 CD2 HIS A 52 5.574 1.665 12.546 1.00 0.00 C ATOM 677 CE1 HIS A 52 4.392 2.401 14.236 1.00 0.00 C ATOM 678 NE2 HIS A 52 5.221 2.774 13.278 1.00 0.00 N ATOM 0 H HIS A 52 2.285 0.016 11.755 1.00 0.00 H new ATOM 0 HA HIS A 52 3.739 -2.488 12.036 1.00 0.00 H new ATOM 0 HB2 HIS A 52 5.438 -1.421 13.510 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.606 -0.974 11.824 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.239 1.647 11.695 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.944 3.053 14.971 1.00 0.00 H new ATOM 0 HE2 HIS A 52 5.545 3.726 13.109 1.00 0.00 H new ATOM 687 N GLY A 53 3.241 -2.230 14.677 1.00 0.00 N ATOM 688 CA GLY A 53 2.536 -2.316 15.942 1.00 0.00 C ATOM 689 C GLY A 53 1.194 -3.009 15.840 1.00 0.00 C ATOM 690 O GLY A 53 1.124 -4.233 15.715 1.00 0.00 O ATOM 0 H GLY A 53 4.114 -2.756 14.638 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.158 -2.850 16.660 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.388 -1.310 16.335 1.00 0.00 H new ATOM 694 N VAL A 54 0.121 -2.226 15.907 1.00 0.00 N ATOM 695 CA VAL A 54 -1.213 -2.759 15.842 1.00 0.00 C ATOM 696 C VAL A 54 -1.706 -2.819 14.402 1.00 0.00 C ATOM 697 O VAL A 54 -2.788 -3.302 14.149 1.00 0.00 O ATOM 698 CB VAL A 54 -2.174 -1.885 16.667 1.00 0.00 C ATOM 699 CG1 VAL A 54 -2.636 -0.711 15.832 1.00 0.00 C ATOM 700 CG2 VAL A 54 -3.359 -2.687 17.181 1.00 0.00 C ATOM 0 H VAL A 54 0.163 -1.212 16.007 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.190 -3.769 16.251 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.638 -1.513 17.540 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -3.317 -0.093 16.418 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.773 -0.116 15.532 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.151 -1.077 14.944 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.015 -2.036 17.759 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.911 -3.102 16.338 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.002 -3.498 17.816 1.00 0.00 H new ATOM 710 N CYS A 55 -0.905 -2.332 13.462 1.00 0.00 N ATOM 711 CA CYS A 55 -1.280 -2.349 12.041 1.00 0.00 C ATOM 712 C CYS A 55 -1.404 -3.793 11.571 1.00 0.00 C ATOM 713 O CYS A 55 -2.035 -4.082 10.555 1.00 0.00 O ATOM 714 CB CYS A 55 -0.224 -1.617 11.221 1.00 0.00 C ATOM 715 SG CYS A 55 -0.856 -0.899 9.679 1.00 0.00 S ATOM 0 H CYS A 55 0.009 -1.920 13.651 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.237 -1.845 11.908 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.208 -0.823 11.830 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.582 -2.311 10.983 1.00 0.00 H new ATOM 720 N LYS A 56 -0.829 -4.693 12.361 1.00 0.00 N ATOM 721 CA LYS A 56 -0.894 -6.117 12.091 1.00 0.00 C ATOM 722 C LYS A 56 -2.250 -6.623 12.574 1.00 0.00 C ATOM 723 O LYS A 56 -2.884 -7.473 11.946 1.00 0.00 O ATOM 724 CB LYS A 56 0.242 -6.842 12.814 1.00 0.00 C ATOM 725 CG LYS A 56 0.652 -8.152 12.155 1.00 0.00 C ATOM 726 CD LYS A 56 1.551 -9.020 13.041 1.00 0.00 C ATOM 727 CE LYS A 56 2.592 -8.210 13.807 1.00 0.00 C ATOM 728 NZ LYS A 56 2.041 -7.690 15.088 1.00 0.00 N ATOM 0 H LYS A 56 -0.307 -4.453 13.204 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.783 -6.309 11.024 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.109 -6.183 12.862 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.063 -7.042 13.841 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.244 -8.716 11.895 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.173 -7.934 11.223 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.932 -9.569 13.750 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.058 -9.760 12.421 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.463 -8.833 14.010 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.933 -7.378 13.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.833 -6.676 14.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.167 -8.202 15.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.738 -7.829 15.847 1.00 0.00 H new ATOM 742 N ASP A 57 -2.700 -6.033 13.682 1.00 0.00 N ATOM 743 CA ASP A 57 -4.001 -6.334 14.269 1.00 0.00 C ATOM 744 C ASP A 57 -5.061 -5.640 13.432 1.00 0.00 C ATOM 745 O ASP A 57 -6.181 -6.124 13.256 1.00 0.00 O ATOM 746 CB ASP A 57 -4.067 -5.787 15.696 1.00 0.00 C ATOM 747 CG ASP A 57 -4.920 -6.638 16.602 1.00 0.00 C ATOM 748 OD1 ASP A 57 -4.713 -7.863 16.637 1.00 0.00 O ATOM 749 OD2 ASP A 57 -5.786 -6.078 17.295 1.00 0.00 O ATOM 0 H ASP A 57 -2.169 -5.331 14.197 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.160 -7.412 14.291 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.058 -5.725 16.105 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.465 -4.773 15.675 1.00 0.00 H new ATOM 754 N LEU A 58 -4.644 -4.494 12.915 1.00 0.00 N ATOM 755 CA LEU A 58 -5.423 -3.639 12.071 1.00 0.00 C ATOM 756 C LEU A 58 -5.793 -4.409 10.807 1.00 0.00 C ATOM 757 O LEU A 58 -6.923 -4.328 10.328 1.00 0.00 O ATOM 758 CB LEU A 58 -4.530 -2.430 11.746 1.00 0.00 C ATOM 759 CG LEU A 58 -4.954 -1.050 12.265 1.00 0.00 C ATOM 760 CD1 LEU A 58 -5.021 -1.035 13.775 1.00 0.00 C ATOM 761 CD2 LEU A 58 -3.972 0.006 11.786 1.00 0.00 C ATOM 0 H LEU A 58 -3.707 -4.129 13.089 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.348 -3.308 12.543 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.533 -2.639 12.135 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.442 -2.364 10.662 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.947 -0.830 11.874 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -5.324 -0.045 14.116 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -5.747 -1.774 14.114 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.040 -1.276 14.185 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.279 0.984 12.158 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.975 -0.228 12.160 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.957 0.021 10.696 1.00 0.00 H new ATOM 773 N HIS A 59 -4.810 -5.167 10.293 1.00 0.00 N ATOM 774 CA HIS A 59 -4.968 -5.980 9.092 1.00 0.00 C ATOM 775 C HIS A 59 -5.444 -5.101 7.963 1.00 0.00 C ATOM 776 O HIS A 59 -6.617 -5.130 7.570 1.00 0.00 O ATOM 777 CB HIS A 59 -5.931 -7.141 9.333 1.00 0.00 C ATOM 778 CG HIS A 59 -5.757 -8.245 8.345 1.00 0.00 C ATOM 779 ND1 HIS A 59 -6.022 -8.104 7.003 1.00 0.00 N ATOM 780 CD2 HIS A 59 -5.303 -9.504 8.509 1.00 0.00 C ATOM 781 CE1 HIS A 59 -5.738 -9.234 6.381 1.00 0.00 C ATOM 782 NE2 HIS A 59 -5.299 -10.104 7.273 1.00 0.00 N ATOM 0 H HIS A 59 -3.880 -5.228 10.708 1.00 0.00 H new ATOM 0 HA HIS A 59 -4.006 -6.417 8.825 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -5.779 -7.532 10.339 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -6.956 -6.774 9.285 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -6.381 -7.260 6.558 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -4.998 -9.957 9.441 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -5.846 -9.416 5.322 1.00 0.00 H new ATOM 791 N LEU A 60 -4.539 -4.273 7.483 1.00 0.00 N ATOM 792 CA LEU A 60 -4.883 -3.328 6.455 1.00 0.00 C ATOM 793 C LEU A 60 -3.778 -3.202 5.389 1.00 0.00 C ATOM 794 O LEU A 60 -4.009 -2.643 4.313 1.00 0.00 O ATOM 795 CB LEU A 60 -5.253 -2.013 7.189 1.00 0.00 C ATOM 796 CG LEU A 60 -4.362 -0.778 7.042 1.00 0.00 C ATOM 797 CD1 LEU A 60 -4.763 0.244 8.078 1.00 0.00 C ATOM 798 CD2 LEU A 60 -2.912 -1.091 7.229 1.00 0.00 C ATOM 0 H LEU A 60 -3.567 -4.239 7.790 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.739 -3.653 5.863 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.254 -1.731 6.864 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.316 -2.242 8.253 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.498 -0.399 6.029 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.133 1.128 7.980 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.806 0.524 7.929 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.640 -0.181 9.074 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.325 -0.180 7.114 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.754 -1.501 8.227 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.598 -1.821 6.483 1.00 0.00 H new ATOM 810 N CYS A 61 -2.588 -3.742 5.684 1.00 0.00 N ATOM 811 CA CYS A 61 -1.464 -3.706 4.743 1.00 0.00 C ATOM 812 C CYS A 61 -0.653 -4.993 4.832 1.00 0.00 C ATOM 813 O CYS A 61 -0.435 -5.479 5.958 1.00 0.00 O ATOM 814 CB CYS A 61 -0.544 -2.493 4.981 1.00 0.00 C ATOM 815 SG CYS A 61 0.295 -2.447 6.603 1.00 0.00 S ATOM 816 OXT CYS A 61 -0.254 -5.516 3.774 1.00 0.00 O ATOM 0 H CYS A 61 -2.380 -4.209 6.567 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.888 -3.610 3.744 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.215 -2.476 4.199 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -1.135 -1.584 4.872 1.00 0.00 H new