USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 399 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 1 VAL N :NH3+ -167:sc=-0.000641 (180deg=-0.196) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 146:sc= 1.18 (180deg=0.568) USER MOD Single : A 6 SER OG : rot 180:sc= 0.289 USER MOD Single : A 7 HIS : no HE2:sc= -0.0701 K(o=-0.07,f=-1.7) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.137 X(o=0.14,f=-0.15) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.048 X(o=-0.048,f=-0.51) USER MOD Single : A 20 LYS NZ :NH3+ -143:sc= 0.834 (180deg=0.0524) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.14 K(o=1.1,f=-0.53) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 108:sc= 1.28 USER MOD Single : A 39 SER OG : rot -90:sc= -0.236 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc=-0.00807 X(o=-0.0081,f=-0.082) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.964 12.398 8.982 1.00 7.36 N ATOM 2 CA VAL A 1 -10.334 12.452 9.550 1.00 6.19 C ATOM 3 C VAL A 1 -10.861 11.064 9.901 1.00 5.85 C ATOM 4 O VAL A 1 -11.327 10.867 11.022 1.00 6.45 O ATOM 5 CB VAL A 1 -11.336 13.211 8.657 1.00 6.12 C ATOM 6 CG1 VAL A 1 -12.721 13.264 9.312 1.00 6.39 C ATOM 7 CG2 VAL A 1 -10.901 14.659 8.401 1.00 7.06 C ATOM 0 H1 VAL A 1 -8.558 13.355 8.962 1.00 7.36 H new ATOM 0 H2 VAL A 1 -8.368 11.782 9.571 1.00 7.36 H new ATOM 0 H3 VAL A 1 -9.004 12.019 8.014 1.00 7.36 H new ATOM 0 HA VAL A 1 -10.243 13.025 10.473 1.00 6.19 H new ATOM 0 HB VAL A 1 -11.370 12.665 7.714 1.00 6.12 H new ATOM 0 HG11 VAL A 1 -13.410 13.804 8.663 1.00 6.39 H new ATOM 0 HG12 VAL A 1 -13.089 12.250 9.468 1.00 6.39 H new ATOM 0 HG13 VAL A 1 -12.650 13.776 10.272 1.00 6.39 H new ATOM 0 HG21 VAL A 1 -11.637 15.154 7.768 1.00 7.06 H new ATOM 0 HG22 VAL A 1 -10.824 15.189 9.350 1.00 7.06 H new ATOM 0 HG23 VAL A 1 -9.932 14.665 7.903 1.00 7.06 H new ATOM 19 N THR A 2 -10.869 10.128 8.947 1.00 5.25 N ATOM 20 CA THR A 2 -11.481 8.793 9.037 1.00 5.18 C ATOM 21 C THR A 2 -10.641 7.730 8.299 1.00 4.42 C ATOM 22 O THR A 2 -9.750 8.066 7.515 1.00 3.88 O ATOM 23 CB THR A 2 -12.923 8.900 8.504 1.00 5.31 C ATOM 24 OG1 THR A 2 -13.710 7.779 8.843 1.00 6.39 O ATOM 25 CG2 THR A 2 -13.032 9.085 6.992 1.00 4.83 C ATOM 0 H THR A 2 -10.426 10.287 8.042 1.00 5.25 H new ATOM 0 HA THR A 2 -11.510 8.456 10.073 1.00 5.18 H new ATOM 0 HB THR A 2 -13.295 9.800 8.994 1.00 5.31 H new ATOM 0 HG1 THR A 2 -14.615 7.894 8.485 1.00 6.39 H new ATOM 0 HG21 THR A 2 -14.082 9.150 6.708 1.00 4.83 H new ATOM 0 HG22 THR A 2 -12.519 10.001 6.700 1.00 4.83 H new ATOM 0 HG23 THR A 2 -12.572 8.235 6.487 1.00 4.83 H new ATOM 33 N LYS A 3 -10.892 6.436 8.539 1.00 4.62 N ATOM 34 CA LYS A 3 -10.142 5.315 7.936 1.00 4.11 C ATOM 35 C LYS A 3 -10.508 5.054 6.464 1.00 3.10 C ATOM 36 O LYS A 3 -11.675 5.169 6.079 1.00 3.24 O ATOM 37 CB LYS A 3 -10.339 4.073 8.819 1.00 4.99 C ATOM 38 CG LYS A 3 -9.257 3.003 8.603 1.00 5.07 C ATOM 39 CD LYS A 3 -9.131 2.089 9.831 1.00 6.12 C ATOM 40 CE LYS A 3 -10.367 1.227 10.124 1.00 5.43 C ATOM 41 NZ LYS A 3 -10.475 0.064 9.216 1.00 5.44 N ATOM 0 H LYS A 3 -11.634 6.129 9.168 1.00 4.62 H new ATOM 0 HA LYS A 3 -9.085 5.580 7.904 1.00 4.11 H new ATOM 0 HB2 LYS A 3 -10.339 4.375 9.866 1.00 4.99 H new ATOM 0 HB3 LYS A 3 -11.317 3.639 8.613 1.00 4.99 H new ATOM 0 HG2 LYS A 3 -9.502 2.406 7.725 1.00 5.07 H new ATOM 0 HG3 LYS A 3 -8.299 3.484 8.404 1.00 5.07 H new ATOM 0 HD2 LYS A 3 -8.273 1.432 9.690 1.00 6.12 H new ATOM 0 HD3 LYS A 3 -8.921 2.706 10.705 1.00 6.12 H new ATOM 0 HE2 LYS A 3 -10.325 0.876 11.155 1.00 5.43 H new ATOM 0 HE3 LYS A 3 -11.264 1.840 10.032 1.00 5.43 H new ATOM 0 HZ1 LYS A 3 -11.325 -0.485 9.455 1.00 5.44 H new ATOM 0 HZ2 LYS A 3 -10.543 0.396 8.233 1.00 5.44 H new ATOM 0 HZ3 LYS A 3 -9.633 -0.538 9.321 1.00 5.44 H new ATOM 55 N LYS A 4 -9.526 4.684 5.635 1.00 2.46 N ATOM 56 CA LYS A 4 -9.699 4.332 4.209 1.00 1.64 C ATOM 57 C LYS A 4 -10.073 2.866 3.982 1.00 1.71 C ATOM 58 O LYS A 4 -10.123 2.087 4.934 1.00 2.37 O ATOM 59 CB LYS A 4 -8.446 4.734 3.415 1.00 1.75 C ATOM 60 CG LYS A 4 -8.260 6.260 3.487 1.00 2.09 C ATOM 61 CD LYS A 4 -7.578 6.887 2.270 1.00 3.17 C ATOM 62 CE LYS A 4 -8.457 6.764 1.020 1.00 4.05 C ATOM 63 NZ LYS A 4 -8.033 7.685 -0.061 1.00 5.51 N ATOM 0 H LYS A 4 -8.555 4.617 5.941 1.00 2.46 H new ATOM 0 HA LYS A 4 -10.552 4.901 3.838 1.00 1.64 H new ATOM 0 HB2 LYS A 4 -7.568 4.231 3.821 1.00 1.75 H new ATOM 0 HB3 LYS A 4 -8.544 4.417 2.377 1.00 1.75 H new ATOM 0 HG2 LYS A 4 -9.238 6.724 3.616 1.00 2.09 H new ATOM 0 HG3 LYS A 4 -7.675 6.498 4.375 1.00 2.09 H new ATOM 0 HD2 LYS A 4 -7.368 7.938 2.468 1.00 3.17 H new ATOM 0 HD3 LYS A 4 -6.620 6.398 2.094 1.00 3.17 H new ATOM 0 HE2 LYS A 4 -8.422 5.738 0.654 1.00 4.05 H new ATOM 0 HE3 LYS A 4 -9.493 6.973 1.286 1.00 4.05 H new ATOM 0 HZ1 LYS A 4 -8.198 7.236 -0.984 1.00 5.51 H new ATOM 0 HZ2 LYS A 4 -8.582 8.566 -0.001 1.00 5.51 H new ATOM 0 HZ3 LYS A 4 -7.021 7.900 0.043 1.00 5.51 H new ATOM 77 N ALA A 5 -10.347 2.504 2.727 1.00 1.43 N ATOM 78 CA ALA A 5 -10.906 1.204 2.352 1.00 1.52 C ATOM 79 C ALA A 5 -10.052 0.021 2.836 1.00 1.30 C ATOM 80 O ALA A 5 -8.817 0.063 2.772 1.00 1.25 O ATOM 81 CB ALA A 5 -11.123 1.142 0.836 1.00 1.91 C ATOM 0 H ALA A 5 -10.184 3.117 1.929 1.00 1.43 H new ATOM 0 HA ALA A 5 -11.867 1.110 2.857 1.00 1.52 H new ATOM 0 HB1 ALA A 5 -11.539 0.171 0.567 1.00 1.91 H new ATOM 0 HB2 ALA A 5 -11.815 1.929 0.535 1.00 1.91 H new ATOM 0 HB3 ALA A 5 -10.170 1.282 0.326 1.00 1.91 H new ATOM 87 N SER A 6 -10.722 -1.031 3.317 1.00 1.45 N ATOM 88 CA SER A 6 -10.056 -2.199 3.893 1.00 1.41 C ATOM 89 C SER A 6 -9.368 -3.077 2.844 1.00 1.40 C ATOM 90 O SER A 6 -9.732 -3.092 1.667 1.00 1.73 O ATOM 91 CB SER A 6 -11.005 -3.012 4.784 1.00 1.91 C ATOM 92 OG SER A 6 -11.930 -3.783 4.046 1.00 2.35 O ATOM 0 H SER A 6 -11.740 -1.095 3.317 1.00 1.45 H new ATOM 0 HA SER A 6 -9.260 -1.811 4.528 1.00 1.41 H new ATOM 0 HB2 SER A 6 -10.418 -3.672 5.423 1.00 1.91 H new ATOM 0 HB3 SER A 6 -11.549 -2.333 5.441 1.00 1.91 H new ATOM 0 HG SER A 6 -12.507 -4.280 4.663 1.00 2.35 H new ATOM 98 N HIS A 7 -8.374 -3.864 3.262 1.00 1.26 N ATOM 99 CA HIS A 7 -7.674 -4.804 2.369 1.00 1.31 C ATOM 100 C HIS A 7 -8.560 -5.986 1.930 1.00 1.98 C ATOM 101 O HIS A 7 -8.255 -6.631 0.921 1.00 2.43 O ATOM 102 CB HIS A 7 -6.334 -5.236 2.995 1.00 1.18 C ATOM 103 CG HIS A 7 -5.207 -4.237 2.821 1.00 1.94 C ATOM 104 ND1 HIS A 7 -3.847 -4.563 2.775 1.00 2.86 N ATOM 105 CD2 HIS A 7 -5.329 -2.890 2.615 1.00 2.73 C ATOM 106 CE1 HIS A 7 -3.193 -3.419 2.525 1.00 3.92 C ATOM 107 NE2 HIS A 7 -4.056 -2.395 2.441 1.00 3.92 N ATOM 0 H HIS A 7 -8.030 -3.872 4.222 1.00 1.26 H new ATOM 0 HA HIS A 7 -7.444 -4.281 1.441 1.00 1.31 H new ATOM 0 HB2 HIS A 7 -6.485 -5.412 4.060 1.00 1.18 H new ATOM 0 HB3 HIS A 7 -6.031 -6.186 2.555 1.00 1.18 H new ATOM 0 HD1 HIS A 7 -3.435 -5.487 2.906 1.00 2.86 H new ATOM 0 HD2 HIS A 7 -6.248 -2.323 2.593 1.00 2.73 H new ATOM 0 HE1 HIS A 7 -2.123 -3.334 2.408 1.00 3.92 H new ATOM 115 N LYS A 8 -9.688 -6.229 2.619 1.00 2.27 N ATOM 116 CA LYS A 8 -10.809 -7.054 2.130 1.00 2.89 C ATOM 117 C LYS A 8 -11.545 -6.357 0.993 1.00 3.13 C ATOM 118 O LYS A 8 -11.606 -6.896 -0.110 1.00 3.48 O ATOM 119 CB LYS A 8 -11.812 -7.339 3.261 1.00 3.23 C ATOM 120 CG LYS A 8 -11.267 -8.222 4.380 1.00 4.55 C ATOM 121 CD LYS A 8 -11.109 -9.690 3.941 1.00 4.62 C ATOM 122 CE LYS A 8 -10.805 -10.637 5.107 1.00 6.07 C ATOM 123 NZ LYS A 8 -9.455 -10.429 5.676 1.00 7.14 N ATOM 0 H LYS A 8 -9.851 -5.850 3.552 1.00 2.27 H new ATOM 0 HA LYS A 8 -10.386 -7.991 1.769 1.00 2.89 H new ATOM 0 HB2 LYS A 8 -12.137 -6.391 3.689 1.00 3.23 H new ATOM 0 HB3 LYS A 8 -12.695 -7.816 2.835 1.00 3.23 H new ATOM 0 HG2 LYS A 8 -10.301 -7.837 4.706 1.00 4.55 H new ATOM 0 HG3 LYS A 8 -11.937 -8.172 5.239 1.00 4.55 H new ATOM 0 HD2 LYS A 8 -12.024 -10.015 3.446 1.00 4.62 H new ATOM 0 HD3 LYS A 8 -10.307 -9.759 3.206 1.00 4.62 H new ATOM 0 HE2 LYS A 8 -11.550 -10.494 5.889 1.00 6.07 H new ATOM 0 HE3 LYS A 8 -10.896 -11.668 4.765 1.00 6.07 H new ATOM 0 HZ1 LYS A 8 -9.302 -11.095 6.460 1.00 7.14 H new ATOM 0 HZ2 LYS A 8 -8.739 -10.592 4.939 1.00 7.14 H new ATOM 0 HZ3 LYS A 8 -9.373 -9.454 6.029 1.00 7.14 H new ATOM 137 N ASP A 9 -12.056 -5.156 1.260 1.00 3.01 N ATOM 138 CA ASP A 9 -12.834 -4.355 0.296 1.00 3.29 C ATOM 139 C ASP A 9 -12.084 -4.103 -1.021 1.00 3.42 C ATOM 140 O ASP A 9 -12.655 -4.186 -2.111 1.00 4.04 O ATOM 141 CB ASP A 9 -13.213 -3.003 0.916 1.00 2.89 C ATOM 142 CG ASP A 9 -14.337 -2.288 0.155 1.00 2.66 C ATOM 143 OD1 ASP A 9 -14.275 -1.044 0.022 1.00 2.38 O ATOM 144 OD2 ASP A 9 -15.299 -2.951 -0.306 1.00 3.72 O ATOM 0 H ASP A 9 -11.943 -4.699 2.165 1.00 3.01 H new ATOM 0 HA ASP A 9 -13.726 -4.937 0.064 1.00 3.29 H new ATOM 0 HB2 ASP A 9 -13.523 -3.158 1.950 1.00 2.89 H new ATOM 0 HB3 ASP A 9 -12.332 -2.361 0.940 1.00 2.89 H new ATOM 149 N ALA A 10 -10.787 -3.821 -0.911 1.00 2.97 N ATOM 150 CA ALA A 10 -9.872 -3.572 -2.025 1.00 3.22 C ATOM 151 C ALA A 10 -9.228 -4.838 -2.632 1.00 3.48 C ATOM 152 O ALA A 10 -8.465 -4.737 -3.599 1.00 3.76 O ATOM 153 CB ALA A 10 -8.824 -2.565 -1.545 1.00 2.73 C ATOM 0 H ALA A 10 -10.325 -3.757 -0.004 1.00 2.97 H new ATOM 0 HA ALA A 10 -10.452 -3.168 -2.855 1.00 3.22 H new ATOM 0 HB1 ALA A 10 -8.123 -2.356 -2.353 1.00 2.73 H new ATOM 0 HB2 ALA A 10 -9.318 -1.641 -1.245 1.00 2.73 H new ATOM 0 HB3 ALA A 10 -8.283 -2.980 -0.694 1.00 2.73 H new ATOM 159 N GLY A 11 -9.495 -6.024 -2.071 1.00 3.48 N ATOM 160 CA GLY A 11 -9.010 -7.307 -2.590 1.00 3.81 C ATOM 161 C GLY A 11 -7.483 -7.411 -2.692 1.00 3.34 C ATOM 162 O GLY A 11 -6.987 -7.902 -3.709 1.00 3.60 O ATOM 0 H GLY A 11 -10.064 -6.120 -1.230 1.00 3.48 H new ATOM 0 HA2 GLY A 11 -9.375 -8.107 -1.946 1.00 3.81 H new ATOM 0 HA3 GLY A 11 -9.440 -7.472 -3.578 1.00 3.81 H new ATOM 166 N TYR A 12 -6.739 -6.945 -1.678 1.00 2.76 N ATOM 167 CA TYR A 12 -5.272 -6.768 -1.716 1.00 2.28 C ATOM 168 C TYR A 12 -4.506 -7.978 -2.298 1.00 2.10 C ATOM 169 O TYR A 12 -4.729 -9.129 -1.903 1.00 2.23 O ATOM 170 CB TYR A 12 -4.744 -6.412 -0.310 1.00 2.24 C ATOM 171 CG TYR A 12 -3.226 -6.481 -0.155 1.00 2.34 C ATOM 172 CD1 TYR A 12 -2.382 -5.782 -1.042 1.00 3.15 C ATOM 173 CD2 TYR A 12 -2.654 -7.312 0.832 1.00 2.86 C ATOM 174 CE1 TYR A 12 -0.988 -5.984 -1.007 1.00 3.90 C ATOM 175 CE2 TYR A 12 -1.256 -7.480 0.901 1.00 3.20 C ATOM 176 CZ TYR A 12 -0.421 -6.836 -0.036 1.00 3.57 C ATOM 177 OH TYR A 12 0.928 -7.018 0.016 1.00 4.35 O ATOM 0 H TYR A 12 -7.147 -6.673 -0.784 1.00 2.76 H new ATOM 0 HA TYR A 12 -5.082 -5.944 -2.403 1.00 2.28 H new ATOM 0 HB2 TYR A 12 -5.075 -5.404 -0.058 1.00 2.24 H new ATOM 0 HB3 TYR A 12 -5.199 -7.087 0.415 1.00 2.24 H new ATOM 0 HD1 TYR A 12 -2.806 -5.088 -1.752 1.00 3.15 H new ATOM 0 HD2 TYR A 12 -3.291 -7.822 1.539 1.00 2.86 H new ATOM 0 HE1 TYR A 12 -0.353 -5.486 -1.724 1.00 3.90 H new ATOM 0 HE2 TYR A 12 -0.824 -8.102 1.671 1.00 3.20 H new ATOM 0 HH TYR A 12 1.147 -7.635 0.745 1.00 4.35 H new ATOM 187 N GLN A 13 -3.592 -7.709 -3.236 1.00 2.35 N ATOM 188 CA GLN A 13 -2.821 -8.710 -3.986 1.00 2.59 C ATOM 189 C GLN A 13 -1.787 -9.466 -3.131 1.00 2.83 C ATOM 190 O GLN A 13 -1.325 -8.983 -2.100 1.00 2.70 O ATOM 191 CB GLN A 13 -2.180 -8.042 -5.220 1.00 2.24 C ATOM 192 CG GLN A 13 -1.129 -6.944 -4.935 1.00 1.38 C ATOM 193 CD GLN A 13 -0.745 -6.166 -6.170 1.00 1.76 C ATOM 194 OE1 GLN A 13 -1.575 -5.722 -6.956 1.00 2.61 O ATOM 195 NE2 GLN A 13 0.529 -5.937 -6.385 1.00 1.58 N ATOM 0 H GLN A 13 -3.359 -6.753 -3.505 1.00 2.35 H new ATOM 0 HA GLN A 13 -3.517 -9.482 -4.315 1.00 2.59 H new ATOM 0 HB2 GLN A 13 -1.709 -8.818 -5.824 1.00 2.24 H new ATOM 0 HB3 GLN A 13 -2.975 -7.606 -5.825 1.00 2.24 H new ATOM 0 HG2 GLN A 13 -1.523 -6.257 -4.186 1.00 1.38 H new ATOM 0 HG3 GLN A 13 -0.237 -7.403 -4.509 1.00 1.38 H new ATOM 0 HE21 GLN A 13 1.229 -6.301 -5.738 1.00 1.58 H new ATOM 0 HE22 GLN A 13 0.820 -5.395 -7.199 1.00 1.58 H new ATOM 204 N GLU A 14 -1.402 -10.671 -3.550 1.00 3.35 N ATOM 205 CA GLU A 14 -0.382 -11.498 -2.876 1.00 3.67 C ATOM 206 C GLU A 14 1.067 -10.986 -3.041 1.00 3.14 C ATOM 207 O GLU A 14 1.998 -11.579 -2.483 1.00 3.44 O ATOM 208 CB GLU A 14 -0.517 -12.954 -3.368 1.00 4.59 C ATOM 209 CG GLU A 14 -0.076 -13.158 -4.828 1.00 4.83 C ATOM 210 CD GLU A 14 -0.652 -14.443 -5.442 1.00 5.59 C ATOM 211 OE1 GLU A 14 -0.276 -15.565 -5.009 1.00 5.46 O ATOM 212 OE2 GLU A 14 -1.461 -14.330 -6.397 1.00 6.94 O ATOM 0 H GLU A 14 -1.793 -11.114 -4.381 1.00 3.35 H new ATOM 0 HA GLU A 14 -0.575 -11.435 -1.805 1.00 3.67 H new ATOM 0 HB2 GLU A 14 0.078 -13.602 -2.724 1.00 4.59 H new ATOM 0 HB3 GLU A 14 -1.556 -13.268 -3.264 1.00 4.59 H new ATOM 0 HG2 GLU A 14 -0.393 -12.301 -5.423 1.00 4.83 H new ATOM 0 HG3 GLU A 14 1.012 -13.193 -4.874 1.00 4.83 H new ATOM 219 N SER A 15 1.267 -9.929 -3.836 1.00 2.58 N ATOM 220 CA SER A 15 2.499 -9.680 -4.599 1.00 2.68 C ATOM 221 C SER A 15 3.052 -8.241 -4.570 1.00 1.83 C ATOM 222 O SER A 15 2.319 -7.271 -4.330 1.00 1.63 O ATOM 223 CB SER A 15 2.245 -10.049 -6.071 1.00 3.72 C ATOM 224 OG SER A 15 0.954 -9.605 -6.473 1.00 4.11 O ATOM 0 H SER A 15 0.561 -9.205 -3.971 1.00 2.58 H new ATOM 0 HA SER A 15 3.254 -10.294 -4.108 1.00 2.68 H new ATOM 0 HB2 SER A 15 3.007 -9.595 -6.704 1.00 3.72 H new ATOM 0 HB3 SER A 15 2.324 -11.128 -6.202 1.00 3.72 H new ATOM 0 HG SER A 15 0.804 -9.843 -7.412 1.00 4.11 H new ATOM 230 N PRO A 16 4.340 -8.073 -4.930 1.00 1.91 N ATOM 231 CA PRO A 16 4.881 -6.823 -5.446 1.00 1.69 C ATOM 232 C PRO A 16 4.529 -6.685 -6.936 1.00 1.67 C ATOM 233 O PRO A 16 4.655 -7.638 -7.712 1.00 2.00 O ATOM 234 CB PRO A 16 6.393 -6.914 -5.226 1.00 1.94 C ATOM 235 CG PRO A 16 6.697 -8.414 -5.098 1.00 2.56 C ATOM 236 CD PRO A 16 5.338 -9.120 -5.104 1.00 2.67 C ATOM 0 HA PRO A 16 4.470 -5.946 -4.946 1.00 1.69 H new ATOM 0 HB2 PRO A 16 6.939 -6.472 -6.060 1.00 1.94 H new ATOM 0 HB3 PRO A 16 6.692 -6.374 -4.328 1.00 1.94 H new ATOM 0 HG2 PRO A 16 7.320 -8.758 -5.924 1.00 2.56 H new ATOM 0 HG3 PRO A 16 7.243 -8.625 -4.178 1.00 2.56 H new ATOM 0 HD2 PRO A 16 5.181 -9.657 -6.040 1.00 2.67 H new ATOM 0 HD3 PRO A 16 5.277 -9.855 -4.301 1.00 2.67 H new ATOM 244 N ASN A 17 4.105 -5.496 -7.361 1.00 1.52 N ATOM 245 CA ASN A 17 3.806 -5.219 -8.770 1.00 1.69 C ATOM 246 C ASN A 17 5.135 -4.934 -9.502 1.00 1.72 C ATOM 247 O ASN A 17 5.678 -3.837 -9.411 1.00 1.73 O ATOM 248 CB ASN A 17 2.746 -4.099 -8.832 1.00 1.79 C ATOM 249 CG ASN A 17 2.765 -3.317 -10.140 1.00 2.27 C ATOM 250 OD1 ASN A 17 2.914 -3.868 -11.223 1.00 2.44 O ATOM 251 ND2 ASN A 17 2.597 -2.020 -10.095 1.00 2.89 N ATOM 0 H ASN A 17 3.959 -4.698 -6.743 1.00 1.52 H new ATOM 0 HA ASN A 17 3.362 -6.066 -9.294 1.00 1.69 H new ATOM 0 HB2 ASN A 17 1.757 -4.537 -8.694 1.00 1.79 H new ATOM 0 HB3 ASN A 17 2.908 -3.410 -8.003 1.00 1.79 H new ATOM 0 HD21 ASN A 17 2.591 -1.476 -10.958 1.00 2.89 H new ATOM 0 HD22 ASN A 17 2.472 -1.553 -9.197 1.00 2.89 H new ATOM 258 N GLY A 18 5.713 -5.951 -10.148 1.00 2.07 N ATOM 259 CA GLY A 18 7.110 -5.947 -10.589 1.00 1.97 C ATOM 260 C GLY A 18 8.066 -5.879 -9.393 1.00 1.38 C ATOM 261 O GLY A 18 8.333 -6.896 -8.738 1.00 2.01 O ATOM 0 H GLY A 18 5.217 -6.811 -10.382 1.00 2.07 H new ATOM 0 HA2 GLY A 18 7.314 -6.846 -11.171 1.00 1.97 H new ATOM 0 HA3 GLY A 18 7.284 -5.096 -11.247 1.00 1.97 H new ATOM 265 N ALA A 19 8.527 -4.668 -9.078 1.00 1.23 N ATOM 266 CA ALA A 19 9.208 -4.323 -7.829 1.00 1.80 C ATOM 267 C ALA A 19 8.552 -3.146 -7.066 1.00 1.65 C ATOM 268 O ALA A 19 9.089 -2.714 -6.046 1.00 2.21 O ATOM 269 CB ALA A 19 10.697 -4.103 -8.130 1.00 2.90 C ATOM 0 H ALA A 19 8.433 -3.872 -9.708 1.00 1.23 H new ATOM 0 HA ALA A 19 9.107 -5.157 -7.134 1.00 1.80 H new ATOM 0 HB1 ALA A 19 11.220 -3.845 -7.209 1.00 2.90 H new ATOM 0 HB2 ALA A 19 11.123 -5.016 -8.545 1.00 2.90 H new ATOM 0 HB3 ALA A 19 10.807 -3.291 -8.849 1.00 2.90 H new ATOM 275 N LYS A 20 7.394 -2.626 -7.505 1.00 1.23 N ATOM 276 CA LYS A 20 6.653 -1.548 -6.827 1.00 1.29 C ATOM 277 C LYS A 20 5.884 -2.041 -5.599 1.00 0.99 C ATOM 278 O LYS A 20 5.194 -3.065 -5.662 1.00 1.01 O ATOM 279 CB LYS A 20 5.702 -0.871 -7.823 1.00 1.54 C ATOM 280 CG LYS A 20 6.465 -0.144 -8.944 1.00 2.13 C ATOM 281 CD LYS A 20 5.889 -0.479 -10.324 1.00 2.17 C ATOM 282 CE LYS A 20 6.651 0.210 -11.462 1.00 2.70 C ATOM 283 NZ LYS A 20 6.606 1.685 -11.357 1.00 4.79 N ATOM 0 H LYS A 20 6.937 -2.949 -8.358 1.00 1.23 H new ATOM 0 HA LYS A 20 7.384 -0.825 -6.465 1.00 1.29 H new ATOM 0 HB2 LYS A 20 5.042 -1.620 -8.260 1.00 1.54 H new ATOM 0 HB3 LYS A 20 5.069 -0.158 -7.294 1.00 1.54 H new ATOM 0 HG2 LYS A 20 6.416 0.932 -8.780 1.00 2.13 H new ATOM 0 HG3 LYS A 20 7.518 -0.424 -8.910 1.00 2.13 H new ATOM 0 HD2 LYS A 20 5.917 -1.558 -10.474 1.00 2.17 H new ATOM 0 HD3 LYS A 20 4.841 -0.180 -10.359 1.00 2.17 H new ATOM 0 HE2 LYS A 20 7.690 -0.121 -11.453 1.00 2.70 H new ATOM 0 HE3 LYS A 20 6.227 -0.097 -12.418 1.00 2.70 H new ATOM 0 HZ1 LYS A 20 6.533 2.099 -12.308 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 5.780 1.968 -10.793 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 7.473 2.027 -10.896 1.00 4.79 H new ATOM 297 N ARG A 21 5.994 -1.293 -4.493 1.00 0.92 N ATOM 298 CA ARG A 21 5.239 -1.480 -3.240 1.00 0.83 C ATOM 299 C ARG A 21 5.236 -0.201 -2.389 1.00 0.89 C ATOM 300 O ARG A 21 6.092 0.659 -2.560 1.00 1.53 O ATOM 301 CB ARG A 21 5.803 -2.688 -2.453 1.00 1.35 C ATOM 302 CG ARG A 21 6.956 -2.311 -1.510 1.00 1.27 C ATOM 303 CD ARG A 21 7.635 -3.528 -0.885 1.00 1.82 C ATOM 304 NE ARG A 21 8.446 -3.133 0.282 1.00 1.90 N ATOM 305 CZ ARG A 21 9.684 -2.670 0.264 1.00 1.95 C ATOM 306 NH1 ARG A 21 10.323 -2.373 -0.822 1.00 2.26 N ATOM 307 NH2 ARG A 21 10.349 -2.465 1.355 1.00 2.23 N ATOM 0 H ARG A 21 6.640 -0.505 -4.442 1.00 0.92 H new ATOM 0 HA ARG A 21 4.200 -1.693 -3.493 1.00 0.83 H new ATOM 0 HB2 ARG A 21 5.000 -3.141 -1.872 1.00 1.35 H new ATOM 0 HB3 ARG A 21 6.151 -3.443 -3.158 1.00 1.35 H new ATOM 0 HG2 ARG A 21 7.696 -1.732 -2.063 1.00 1.27 H new ATOM 0 HG3 ARG A 21 6.575 -1.667 -0.717 1.00 1.27 H new ATOM 0 HD2 ARG A 21 6.881 -4.254 -0.581 1.00 1.82 H new ATOM 0 HD3 ARG A 21 8.268 -4.017 -1.625 1.00 1.82 H new ATOM 0 HE ARG A 21 8.006 -3.227 1.197 1.00 1.90 H new ATOM 0 HH11 ARG A 21 9.871 -2.493 -1.729 1.00 2.26 H new ATOM 0 HH12 ARG A 21 11.278 -2.019 -0.771 1.00 2.26 H new ATOM 0 HH21 ARG A 21 9.919 -2.661 2.259 1.00 2.23 H new ATOM 0 HH22 ARG A 21 11.303 -2.107 1.311 1.00 2.23 H new ATOM 321 N CYS A 22 4.385 -0.148 -1.368 1.00 0.71 N ATOM 322 CA CYS A 22 4.328 0.868 -0.314 1.00 0.87 C ATOM 323 C CYS A 22 5.693 1.393 0.189 1.00 1.23 C ATOM 324 O CYS A 22 5.969 2.584 0.088 1.00 1.75 O ATOM 325 CB CYS A 22 3.489 0.223 0.790 1.00 0.79 C ATOM 326 SG CYS A 22 1.992 -0.428 -0.008 1.00 0.57 S ATOM 0 H CYS A 22 3.667 -0.861 -1.244 1.00 0.71 H new ATOM 0 HA CYS A 22 3.887 1.786 -0.702 1.00 0.87 H new ATOM 0 HB2 CYS A 22 4.044 -0.576 1.282 1.00 0.79 H new ATOM 0 HB3 CYS A 22 3.232 0.953 1.558 1.00 0.79 H new ATOM 331 N GLY A 23 6.605 0.518 0.630 1.00 1.33 N ATOM 332 CA GLY A 23 7.970 0.889 1.048 1.00 1.65 C ATOM 333 C GLY A 23 8.840 1.612 -0.001 1.00 2.03 C ATOM 334 O GLY A 23 9.868 2.184 0.363 1.00 2.62 O ATOM 0 H GLY A 23 6.417 -0.481 0.709 1.00 1.33 H new ATOM 0 HA2 GLY A 23 7.895 1.528 1.928 1.00 1.65 H new ATOM 0 HA3 GLY A 23 8.491 -0.018 1.356 1.00 1.65 H new ATOM 338 N THR A 24 8.440 1.634 -1.277 1.00 1.96 N ATOM 339 CA THR A 24 9.047 2.420 -2.371 1.00 2.37 C ATOM 340 C THR A 24 7.999 3.242 -3.151 1.00 2.04 C ATOM 341 O THR A 24 8.184 3.553 -4.331 1.00 2.22 O ATOM 342 CB THR A 24 9.912 1.541 -3.300 1.00 3.05 C ATOM 343 OG1 THR A 24 9.203 0.429 -3.805 1.00 3.87 O ATOM 344 CG2 THR A 24 11.143 0.983 -2.585 1.00 4.19 C ATOM 0 H THR A 24 7.646 1.079 -1.596 1.00 1.96 H new ATOM 0 HA THR A 24 9.719 3.141 -1.906 1.00 2.37 H new ATOM 0 HB THR A 24 10.205 2.206 -4.112 1.00 3.05 H new ATOM 0 HG1 THR A 24 9.790 -0.096 -4.388 1.00 3.87 H new ATOM 0 HG21 THR A 24 11.720 0.371 -3.278 1.00 4.19 H new ATOM 0 HG22 THR A 24 11.760 1.807 -2.227 1.00 4.19 H new ATOM 0 HG23 THR A 24 10.827 0.372 -1.739 1.00 4.19 H new ATOM 352 N CYS A 25 6.891 3.621 -2.498 1.00 1.88 N ATOM 353 CA CYS A 25 5.807 4.451 -3.042 1.00 1.74 C ATOM 354 C CYS A 25 6.122 5.961 -2.999 1.00 2.26 C ATOM 355 O CYS A 25 7.117 6.401 -2.409 1.00 3.13 O ATOM 356 CB CYS A 25 4.520 4.082 -2.281 1.00 1.52 C ATOM 357 SG CYS A 25 3.039 5.072 -2.559 1.00 1.08 S ATOM 0 H CYS A 25 6.718 3.344 -1.532 1.00 1.88 H new ATOM 0 HA CYS A 25 5.681 4.244 -4.105 1.00 1.74 H new ATOM 0 HB2 CYS A 25 4.277 3.048 -2.524 1.00 1.52 H new ATOM 0 HB3 CYS A 25 4.745 4.115 -1.215 1.00 1.52 H new ATOM 362 N ARG A 26 5.239 6.758 -3.615 1.00 1.98 N ATOM 363 CA ARG A 26 5.230 8.235 -3.587 1.00 2.40 C ATOM 364 C ARG A 26 4.725 8.786 -2.247 1.00 2.26 C ATOM 365 O ARG A 26 5.115 9.886 -1.849 1.00 2.68 O ATOM 366 CB ARG A 26 4.333 8.744 -4.742 1.00 2.62 C ATOM 367 CG ARG A 26 4.372 10.273 -4.934 1.00 3.63 C ATOM 368 CD ARG A 26 3.369 10.771 -5.986 1.00 3.95 C ATOM 369 NE ARG A 26 3.608 12.190 -6.318 1.00 5.20 N ATOM 370 CZ ARG A 26 3.304 13.261 -5.605 1.00 6.14 C ATOM 371 NH1 ARG A 26 2.570 13.239 -4.530 1.00 6.35 N ATOM 372 NH2 ARG A 26 3.771 14.408 -5.989 1.00 7.40 N ATOM 0 H ARG A 26 4.475 6.378 -4.173 1.00 1.98 H new ATOM 0 HA ARG A 26 6.254 8.589 -3.710 1.00 2.40 H new ATOM 0 HB2 ARG A 26 4.643 8.263 -5.669 1.00 2.62 H new ATOM 0 HB3 ARG A 26 3.304 8.437 -4.553 1.00 2.62 H new ATOM 0 HG2 ARG A 26 4.162 10.759 -3.981 1.00 3.63 H new ATOM 0 HG3 ARG A 26 5.378 10.571 -5.229 1.00 3.63 H new ATOM 0 HD2 ARG A 26 3.452 10.164 -6.888 1.00 3.95 H new ATOM 0 HD3 ARG A 26 2.353 10.648 -5.611 1.00 3.95 H new ATOM 0 HE ARG A 26 4.066 12.366 -7.212 1.00 5.20 H new ATOM 0 HH11 ARG A 26 2.190 12.356 -4.190 1.00 6.35 H new ATOM 0 HH12 ARG A 26 2.375 14.105 -4.028 1.00 6.35 H new ATOM 0 HH21 ARG A 26 4.357 14.467 -6.822 1.00 7.40 H new ATOM 0 HH22 ARG A 26 3.553 15.251 -5.458 1.00 7.40 H new ATOM 386 N GLN A 27 3.817 8.062 -1.594 1.00 1.78 N ATOM 387 CA GLN A 27 2.836 8.623 -0.650 1.00 1.63 C ATOM 388 C GLN A 27 2.598 7.736 0.590 1.00 1.16 C ATOM 389 O GLN A 27 1.537 7.790 1.214 1.00 1.44 O ATOM 390 CB GLN A 27 1.553 8.970 -1.435 1.00 2.22 C ATOM 391 CG GLN A 27 0.929 7.748 -2.134 1.00 3.06 C ATOM 392 CD GLN A 27 -0.240 8.056 -3.061 1.00 3.85 C ATOM 393 OE1 GLN A 27 -0.655 9.190 -3.278 1.00 3.86 O ATOM 394 NE2 GLN A 27 -0.783 7.031 -3.671 1.00 5.21 N ATOM 0 H GLN A 27 3.736 7.051 -1.704 1.00 1.78 H new ATOM 0 HA GLN A 27 3.236 9.539 -0.216 1.00 1.63 H new ATOM 0 HB2 GLN A 27 0.822 9.404 -0.753 1.00 2.22 H new ATOM 0 HB3 GLN A 27 1.784 9.730 -2.181 1.00 2.22 H new ATOM 0 HG2 GLN A 27 1.705 7.244 -2.710 1.00 3.06 H new ATOM 0 HG3 GLN A 27 0.592 7.047 -1.371 1.00 3.06 H new ATOM 0 HE21 GLN A 27 -0.438 6.088 -3.490 1.00 5.21 H new ATOM 0 HE22 GLN A 27 -1.551 7.176 -4.326 1.00 5.21 H new ATOM 403 N PHE A 28 3.606 6.944 0.960 1.00 1.17 N ATOM 404 CA PHE A 28 3.633 6.050 2.125 1.00 0.94 C ATOM 405 C PHE A 28 3.966 6.773 3.445 1.00 1.05 C ATOM 406 O PHE A 28 3.601 6.272 4.506 1.00 2.07 O ATOM 407 CB PHE A 28 4.648 4.939 1.805 1.00 0.97 C ATOM 408 CG PHE A 28 5.019 3.984 2.927 1.00 0.92 C ATOM 409 CD1 PHE A 28 4.049 3.136 3.494 1.00 2.06 C ATOM 410 CD2 PHE A 28 6.355 3.903 3.369 1.00 2.46 C ATOM 411 CE1 PHE A 28 4.412 2.224 4.503 1.00 2.08 C ATOM 412 CE2 PHE A 28 6.719 2.986 4.372 1.00 2.49 C ATOM 413 CZ PHE A 28 5.745 2.148 4.940 1.00 1.02 C ATOM 0 H PHE A 28 4.475 6.905 0.427 1.00 1.17 H new ATOM 0 HA PHE A 28 2.638 5.637 2.293 1.00 0.94 H new ATOM 0 HB2 PHE A 28 4.252 4.349 0.978 1.00 0.97 H new ATOM 0 HB3 PHE A 28 5.563 5.412 1.449 1.00 0.97 H new ATOM 0 HD1 PHE A 28 3.025 3.185 3.154 1.00 2.06 H new ATOM 0 HD2 PHE A 28 7.104 4.549 2.935 1.00 2.46 H new ATOM 0 HE1 PHE A 28 3.664 1.581 4.942 1.00 2.08 H new ATOM 0 HE2 PHE A 28 7.745 2.926 4.705 1.00 2.49 H new ATOM 0 HZ PHE A 28 6.021 1.445 5.712 1.00 1.02 H new ATOM 423 N ARG A 29 4.640 7.939 3.381 1.00 1.14 N ATOM 424 CA ARG A 29 4.982 8.833 4.516 1.00 1.23 C ATOM 425 C ARG A 29 5.446 8.035 5.754 1.00 1.25 C ATOM 426 O ARG A 29 4.707 7.920 6.738 1.00 1.52 O ATOM 427 CB ARG A 29 3.824 9.820 4.791 1.00 1.41 C ATOM 428 CG ARG A 29 3.889 11.146 4.010 1.00 2.44 C ATOM 429 CD ARG A 29 4.189 11.008 2.508 1.00 3.22 C ATOM 430 NE ARG A 29 4.034 12.285 1.783 1.00 4.02 N ATOM 431 CZ ARG A 29 4.832 13.339 1.798 1.00 4.49 C ATOM 432 NH1 ARG A 29 5.937 13.389 2.480 1.00 4.63 N ATOM 433 NH2 ARG A 29 4.542 14.405 1.118 1.00 5.36 N ATOM 0 H ARG A 29 4.980 8.305 2.492 1.00 1.14 H new ATOM 0 HA ARG A 29 5.843 9.443 4.243 1.00 1.23 H new ATOM 0 HB2 ARG A 29 2.882 9.324 4.555 1.00 1.41 H new ATOM 0 HB3 ARG A 29 3.807 10.046 5.857 1.00 1.41 H new ATOM 0 HG2 ARG A 29 2.938 11.665 4.128 1.00 2.44 H new ATOM 0 HG3 ARG A 29 4.655 11.777 4.461 1.00 2.44 H new ATOM 0 HD2 ARG A 29 5.206 10.640 2.376 1.00 3.22 H new ATOM 0 HD3 ARG A 29 3.522 10.264 2.074 1.00 3.22 H new ATOM 0 HE ARG A 29 3.204 12.364 1.195 1.00 4.02 H new ATOM 0 HH11 ARG A 29 6.227 12.588 3.041 1.00 4.63 H new ATOM 0 HH12 ARG A 29 6.515 14.229 2.454 1.00 4.63 H new ATOM 0 HH21 ARG A 29 3.688 14.438 0.561 1.00 5.36 H new ATOM 0 HH22 ARG A 29 5.168 15.210 1.140 1.00 5.36 H new ATOM 447 N PRO A 30 6.656 7.440 5.704 1.00 1.10 N ATOM 448 CA PRO A 30 7.118 6.467 6.693 1.00 1.05 C ATOM 449 C PRO A 30 7.131 7.010 8.139 1.00 1.19 C ATOM 450 O PRO A 30 7.372 8.209 8.347 1.00 1.45 O ATOM 451 CB PRO A 30 8.512 6.022 6.226 1.00 1.13 C ATOM 452 CG PRO A 30 8.980 7.166 5.329 1.00 1.35 C ATOM 453 CD PRO A 30 7.679 7.627 4.682 1.00 1.17 C ATOM 0 HA PRO A 30 6.425 5.627 6.744 1.00 1.05 H new ATOM 0 HB2 PRO A 30 9.187 5.873 7.069 1.00 1.13 H new ATOM 0 HB3 PRO A 30 8.469 5.079 5.681 1.00 1.13 H new ATOM 0 HG2 PRO A 30 9.454 7.963 5.901 1.00 1.35 H new ATOM 0 HG3 PRO A 30 9.706 6.831 4.588 1.00 1.35 H new ATOM 0 HD2 PRO A 30 7.741 8.671 4.373 1.00 1.17 H new ATOM 0 HD3 PRO A 30 7.455 7.043 3.789 1.00 1.17 H new ATOM 461 N PRO A 31 6.932 6.140 9.148 1.00 1.15 N ATOM 462 CA PRO A 31 6.982 4.675 9.047 1.00 1.05 C ATOM 463 C PRO A 31 5.743 3.956 8.478 1.00 1.05 C ATOM 464 O PRO A 31 5.888 2.794 8.087 1.00 0.99 O ATOM 465 CB PRO A 31 7.246 4.197 10.479 1.00 1.11 C ATOM 466 CG PRO A 31 6.603 5.281 11.343 1.00 1.26 C ATOM 467 CD PRO A 31 6.931 6.541 10.549 1.00 1.30 C ATOM 0 HA PRO A 31 7.750 4.423 8.316 1.00 1.05 H new ATOM 0 HB2 PRO A 31 6.800 3.220 10.664 1.00 1.11 H new ATOM 0 HB3 PRO A 31 8.313 4.104 10.680 1.00 1.11 H new ATOM 0 HG2 PRO A 31 5.529 5.134 11.453 1.00 1.26 H new ATOM 0 HG3 PRO A 31 7.025 5.308 12.348 1.00 1.26 H new ATOM 0 HD2 PRO A 31 6.192 7.321 10.732 1.00 1.30 H new ATOM 0 HD3 PRO A 31 7.900 6.945 10.840 1.00 1.30 H new ATOM 475 N SER A 32 4.549 4.558 8.449 1.00 1.21 N ATOM 476 CA SER A 32 3.308 3.794 8.206 1.00 1.34 C ATOM 477 C SER A 32 2.084 4.550 7.659 1.00 1.44 C ATOM 478 O SER A 32 1.010 3.952 7.651 1.00 1.61 O ATOM 479 CB SER A 32 2.918 3.035 9.494 1.00 1.52 C ATOM 480 OG SER A 32 2.813 3.863 10.645 1.00 2.18 O ATOM 0 H SER A 32 4.410 5.559 8.588 1.00 1.21 H new ATOM 0 HA SER A 32 3.574 3.131 7.382 1.00 1.34 H new ATOM 0 HB2 SER A 32 1.964 2.533 9.332 1.00 1.52 H new ATOM 0 HB3 SER A 32 3.659 2.259 9.684 1.00 1.52 H new ATOM 0 HG SER A 32 2.562 3.317 11.419 1.00 2.18 H new ATOM 486 N SER A 33 2.164 5.814 7.227 1.00 1.47 N ATOM 487 CA SER A 33 0.964 6.620 6.910 1.00 1.55 C ATOM 488 C SER A 33 0.627 6.721 5.410 1.00 1.50 C ATOM 489 O SER A 33 0.904 7.735 4.765 1.00 2.21 O ATOM 490 CB SER A 33 1.089 8.019 7.509 1.00 1.74 C ATOM 491 OG SER A 33 1.190 7.993 8.925 1.00 2.00 O ATOM 0 H SER A 33 3.046 6.307 7.087 1.00 1.47 H new ATOM 0 HA SER A 33 0.132 6.081 7.363 1.00 1.55 H new ATOM 0 HB2 SER A 33 1.968 8.512 7.094 1.00 1.74 H new ATOM 0 HB3 SER A 33 0.223 8.614 7.220 1.00 1.74 H new ATOM 0 HG SER A 33 1.270 8.909 9.264 1.00 2.00 H new ATOM 497 N CYS A 34 -0.074 5.725 4.859 1.00 0.99 N ATOM 498 CA CYS A 34 -0.597 5.777 3.481 1.00 0.77 C ATOM 499 C CYS A 34 -1.822 6.701 3.343 1.00 0.86 C ATOM 500 O CYS A 34 -2.536 6.986 4.314 1.00 1.21 O ATOM 501 CB CYS A 34 -0.872 4.358 2.956 1.00 0.69 C ATOM 502 SG CYS A 34 -1.657 4.340 1.318 1.00 0.53 S ATOM 0 H CYS A 34 -0.297 4.860 5.351 1.00 0.99 H new ATOM 0 HA CYS A 34 0.175 6.223 2.854 1.00 0.77 H new ATOM 0 HB2 CYS A 34 0.067 3.807 2.908 1.00 0.69 H new ATOM 0 HB3 CYS A 34 -1.513 3.833 3.665 1.00 0.69 H new ATOM 507 N ILE A 35 -2.083 7.140 2.110 1.00 0.91 N ATOM 508 CA ILE A 35 -3.219 7.985 1.702 1.00 1.24 C ATOM 509 C ILE A 35 -4.222 7.259 0.778 1.00 1.27 C ATOM 510 O ILE A 35 -5.269 7.813 0.446 1.00 1.63 O ATOM 511 CB ILE A 35 -2.672 9.308 1.109 1.00 1.58 C ATOM 512 CG1 ILE A 35 -3.683 10.473 1.026 1.00 2.42 C ATOM 513 CG2 ILE A 35 -2.059 9.079 -0.282 1.00 3.51 C ATOM 514 CD1 ILE A 35 -4.269 10.881 2.383 1.00 3.47 C ATOM 0 H ILE A 35 -1.478 6.906 1.323 1.00 0.91 H new ATOM 0 HA ILE A 35 -3.814 8.223 2.584 1.00 1.24 H new ATOM 0 HB ILE A 35 -1.913 9.618 1.827 1.00 1.58 H new ATOM 0 HG12 ILE A 35 -3.192 11.337 0.578 1.00 2.42 H new ATOM 0 HG13 ILE A 35 -4.497 10.188 0.360 1.00 2.42 H new ATOM 0 HG21 ILE A 35 -1.683 10.024 -0.674 1.00 3.51 H new ATOM 0 HG22 ILE A 35 -1.238 8.366 -0.205 1.00 3.51 H new ATOM 0 HG23 ILE A 35 -2.820 8.684 -0.955 1.00 3.51 H new ATOM 0 HD11 ILE A 35 -4.970 11.704 2.244 1.00 3.47 H new ATOM 0 HD12 ILE A 35 -4.790 10.031 2.825 1.00 3.47 H new ATOM 0 HD13 ILE A 35 -3.464 11.198 3.046 1.00 3.47 H new ATOM 526 N THR A 36 -3.957 6.006 0.386 1.00 1.08 N ATOM 527 CA THR A 36 -4.827 5.222 -0.519 1.00 1.34 C ATOM 528 C THR A 36 -5.644 4.154 0.213 1.00 1.25 C ATOM 529 O THR A 36 -6.806 3.942 -0.133 1.00 1.56 O ATOM 530 CB THR A 36 -4.013 4.576 -1.657 1.00 1.53 C ATOM 531 OG1 THR A 36 -3.202 5.535 -2.291 1.00 1.74 O ATOM 532 CG2 THR A 36 -4.902 3.994 -2.757 1.00 1.94 C ATOM 0 H THR A 36 -3.126 5.497 0.688 1.00 1.08 H new ATOM 0 HA THR A 36 -5.534 5.934 -0.945 1.00 1.34 H new ATOM 0 HB THR A 36 -3.429 3.787 -1.184 1.00 1.53 H new ATOM 0 HG1 THR A 36 -2.266 5.387 -2.043 1.00 1.74 H new ATOM 0 HG21 THR A 36 -4.278 3.552 -3.533 1.00 1.94 H new ATOM 0 HG22 THR A 36 -5.551 3.228 -2.333 1.00 1.94 H new ATOM 0 HG23 THR A 36 -5.512 4.787 -3.190 1.00 1.94 H new ATOM 540 N VAL A 37 -5.079 3.486 1.225 1.00 0.92 N ATOM 541 CA VAL A 37 -5.660 2.281 1.865 1.00 0.85 C ATOM 542 C VAL A 37 -5.702 2.384 3.389 1.00 0.83 C ATOM 543 O VAL A 37 -5.064 3.271 3.956 1.00 0.87 O ATOM 544 CB VAL A 37 -4.888 1.010 1.453 1.00 0.80 C ATOM 545 CG1 VAL A 37 -4.858 0.850 -0.068 1.00 2.50 C ATOM 546 CG2 VAL A 37 -3.444 0.975 1.978 1.00 2.26 C ATOM 0 H VAL A 37 -4.188 3.766 1.636 1.00 0.92 H new ATOM 0 HA VAL A 37 -6.688 2.214 1.510 1.00 0.85 H new ATOM 0 HB VAL A 37 -5.432 0.184 1.911 1.00 0.80 H new ATOM 0 HG11 VAL A 37 -4.307 -0.054 -0.328 1.00 2.50 H new ATOM 0 HG12 VAL A 37 -5.878 0.775 -0.446 1.00 2.50 H new ATOM 0 HG13 VAL A 37 -4.368 1.715 -0.515 1.00 2.50 H new ATOM 0 HG21 VAL A 37 -2.960 0.054 1.651 1.00 2.26 H new ATOM 0 HG22 VAL A 37 -2.894 1.832 1.588 1.00 2.26 H new ATOM 0 HG23 VAL A 37 -3.452 1.014 3.067 1.00 2.26 H new ATOM 556 N GLU A 38 -6.441 1.484 4.052 1.00 0.85 N ATOM 557 CA GLU A 38 -6.486 1.357 5.520 1.00 0.87 C ATOM 558 C GLU A 38 -5.090 1.462 6.178 1.00 0.91 C ATOM 559 O GLU A 38 -4.189 0.651 5.949 1.00 0.80 O ATOM 560 CB GLU A 38 -7.165 0.032 5.936 1.00 1.09 C ATOM 561 CG GLU A 38 -6.624 -1.196 5.189 1.00 2.98 C ATOM 562 CD GLU A 38 -6.759 -2.504 5.985 1.00 4.39 C ATOM 563 OE1 GLU A 38 -5.758 -3.001 6.557 1.00 5.66 O ATOM 564 OE2 GLU A 38 -7.863 -3.093 6.010 1.00 4.85 O ATOM 0 H GLU A 38 -7.038 0.808 3.575 1.00 0.85 H new ATOM 0 HA GLU A 38 -7.077 2.199 5.881 1.00 0.87 H new ATOM 0 HB2 GLU A 38 -7.029 -0.116 7.007 1.00 1.09 H new ATOM 0 HB3 GLU A 38 -8.238 0.112 5.759 1.00 1.09 H new ATOM 0 HG2 GLU A 38 -7.155 -1.299 4.243 1.00 2.98 H new ATOM 0 HG3 GLU A 38 -5.573 -1.032 4.949 1.00 2.98 H new ATOM 571 N SER A 39 -4.923 2.482 7.015 1.00 1.46 N ATOM 572 CA SER A 39 -3.633 2.922 7.562 1.00 1.92 C ATOM 573 C SER A 39 -3.768 3.237 9.066 1.00 2.75 C ATOM 574 O SER A 39 -4.841 3.704 9.466 1.00 3.42 O ATOM 575 CB SER A 39 -3.175 4.118 6.730 1.00 2.72 C ATOM 576 OG SER A 39 -1.833 4.461 6.961 1.00 3.66 O ATOM 0 H SER A 39 -5.705 3.047 7.345 1.00 1.46 H new ATOM 0 HA SER A 39 -2.876 2.140 7.496 1.00 1.92 H new ATOM 0 HB2 SER A 39 -3.310 3.892 5.672 1.00 2.72 H new ATOM 0 HB3 SER A 39 -3.808 4.976 6.956 1.00 2.72 H new ATOM 0 HG SER A 39 -1.783 5.114 7.690 1.00 3.66 H new ATOM 582 N PRO A 40 -2.759 2.994 9.935 1.00 2.90 N ATOM 583 CA PRO A 40 -1.351 2.687 9.644 1.00 2.46 C ATOM 584 C PRO A 40 -1.120 1.334 8.962 1.00 1.95 C ATOM 585 O PRO A 40 -1.732 0.331 9.339 1.00 2.13 O ATOM 586 CB PRO A 40 -0.624 2.749 10.994 1.00 2.99 C ATOM 587 CG PRO A 40 -1.723 2.437 12.004 1.00 3.52 C ATOM 588 CD PRO A 40 -2.936 3.116 11.376 1.00 3.72 C ATOM 0 HA PRO A 40 -0.971 3.410 8.922 1.00 2.46 H new ATOM 0 HB2 PRO A 40 0.188 2.023 11.047 1.00 2.99 H new ATOM 0 HB3 PRO A 40 -0.185 3.731 11.169 1.00 2.99 H new ATOM 0 HG2 PRO A 40 -1.873 1.364 12.124 1.00 3.52 H new ATOM 0 HG3 PRO A 40 -1.496 2.840 12.991 1.00 3.52 H new ATOM 0 HD2 PRO A 40 -3.861 2.638 11.698 1.00 3.72 H new ATOM 0 HD3 PRO A 40 -2.997 4.162 11.675 1.00 3.72 H new ATOM 596 N ILE A 41 -0.220 1.315 7.976 1.00 1.58 N ATOM 597 CA ILE A 41 0.074 0.185 7.078 1.00 1.32 C ATOM 598 C ILE A 41 1.545 -0.278 7.180 1.00 1.33 C ATOM 599 O ILE A 41 2.453 0.477 7.547 1.00 1.35 O ATOM 600 CB ILE A 41 -0.376 0.551 5.633 1.00 1.06 C ATOM 601 CG1 ILE A 41 -0.220 -0.548 4.558 1.00 1.60 C ATOM 602 CG2 ILE A 41 0.343 1.805 5.112 1.00 1.64 C ATOM 603 CD1 ILE A 41 -0.968 -1.848 4.849 1.00 2.79 C ATOM 0 H ILE A 41 0.357 2.130 7.768 1.00 1.58 H new ATOM 0 HA ILE A 41 -0.501 -0.687 7.391 1.00 1.32 H new ATOM 0 HB ILE A 41 -1.446 0.713 5.766 1.00 1.06 H new ATOM 0 HG12 ILE A 41 -0.567 -0.153 3.603 1.00 1.60 H new ATOM 0 HG13 ILE A 41 0.840 -0.774 4.443 1.00 1.60 H new ATOM 0 HG21 ILE A 41 0.001 2.027 4.101 1.00 1.64 H new ATOM 0 HG22 ILE A 41 0.120 2.650 5.764 1.00 1.64 H new ATOM 0 HG23 ILE A 41 1.419 1.629 5.101 1.00 1.64 H new ATOM 0 HD11 ILE A 41 -0.797 -2.556 4.038 1.00 2.79 H new ATOM 0 HD12 ILE A 41 -0.606 -2.274 5.785 1.00 2.79 H new ATOM 0 HD13 ILE A 41 -2.035 -1.643 4.932 1.00 2.79 H new ATOM 615 N SER A 42 1.781 -1.551 6.862 1.00 1.49 N ATOM 616 CA SER A 42 3.105 -2.174 6.719 1.00 1.51 C ATOM 617 C SER A 42 3.892 -1.608 5.523 1.00 1.38 C ATOM 618 O SER A 42 3.338 -0.946 4.654 1.00 1.63 O ATOM 619 CB SER A 42 2.920 -3.681 6.503 1.00 1.67 C ATOM 620 OG SER A 42 2.090 -4.267 7.492 1.00 2.88 O ATOM 0 H SER A 42 1.022 -2.210 6.688 1.00 1.49 H new ATOM 0 HA SER A 42 3.669 -1.962 7.627 1.00 1.51 H new ATOM 0 HB2 SER A 42 2.486 -3.854 5.518 1.00 1.67 H new ATOM 0 HB3 SER A 42 3.894 -4.170 6.513 1.00 1.67 H new ATOM 0 HG SER A 42 1.998 -5.226 7.315 1.00 2.88 H new ATOM 626 N GLU A 43 5.177 -1.950 5.389 1.00 1.20 N ATOM 627 CA GLU A 43 5.981 -1.616 4.192 1.00 1.16 C ATOM 628 C GLU A 43 5.522 -2.298 2.877 1.00 1.21 C ATOM 629 O GLU A 43 6.133 -2.093 1.827 1.00 1.22 O ATOM 630 CB GLU A 43 7.465 -1.921 4.463 1.00 1.48 C ATOM 631 CG GLU A 43 7.709 -3.406 4.748 1.00 1.80 C ATOM 632 CD GLU A 43 9.188 -3.768 4.629 1.00 2.33 C ATOM 633 OE1 GLU A 43 9.894 -3.827 5.664 1.00 3.01 O ATOM 634 OE2 GLU A 43 9.650 -4.036 3.496 1.00 2.99 O ATOM 0 H GLU A 43 5.695 -2.465 6.101 1.00 1.20 H new ATOM 0 HA GLU A 43 5.827 -0.550 4.023 1.00 1.16 H new ATOM 0 HB2 GLU A 43 8.060 -1.616 3.602 1.00 1.48 H new ATOM 0 HB3 GLU A 43 7.806 -1.329 5.312 1.00 1.48 H new ATOM 0 HG2 GLU A 43 7.355 -3.647 5.750 1.00 1.80 H new ATOM 0 HG3 GLU A 43 7.129 -4.011 4.051 1.00 1.80 H new ATOM 641 N ASN A 44 4.478 -3.128 2.922 1.00 1.61 N ATOM 642 CA ASN A 44 3.869 -3.857 1.815 1.00 2.07 C ATOM 643 C ASN A 44 2.329 -3.826 1.916 1.00 2.62 C ATOM 644 O ASN A 44 1.763 -3.859 3.012 1.00 4.29 O ATOM 645 CB ASN A 44 4.468 -5.273 1.810 1.00 1.95 C ATOM 646 CG ASN A 44 4.409 -6.007 3.128 1.00 2.37 C ATOM 647 OD1 ASN A 44 3.377 -6.220 3.752 1.00 3.48 O ATOM 648 ND2 ASN A 44 5.548 -6.428 3.604 1.00 2.30 N ATOM 0 H ASN A 44 4.002 -3.321 3.803 1.00 1.61 H new ATOM 0 HA ASN A 44 4.092 -3.389 0.856 1.00 2.07 H new ATOM 0 HB2 ASN A 44 3.946 -5.867 1.059 1.00 1.95 H new ATOM 0 HB3 ASN A 44 5.510 -5.207 1.497 1.00 1.95 H new ATOM 0 HD21 ASN A 44 5.575 -6.931 4.491 1.00 2.30 H new ATOM 0 HD22 ASN A 44 6.411 -6.254 3.089 1.00 2.30 H new ATOM 655 N GLY A 45 1.645 -3.759 0.771 1.00 1.84 N ATOM 656 CA GLY A 45 0.219 -3.399 0.731 1.00 2.14 C ATOM 657 C GLY A 45 -0.305 -2.813 -0.589 1.00 2.44 C ATOM 658 O GLY A 45 -1.434 -2.321 -0.595 1.00 4.13 O ATOM 0 H GLY A 45 2.054 -3.949 -0.144 1.00 1.84 H new ATOM 0 HA2 GLY A 45 -0.364 -4.290 0.964 1.00 2.14 H new ATOM 0 HA3 GLY A 45 0.027 -2.677 1.524 1.00 2.14 H new ATOM 662 N TRP A 46 0.474 -2.871 -1.680 1.00 1.29 N ATOM 663 CA TRP A 46 0.294 -2.044 -2.885 1.00 1.00 C ATOM 664 C TRP A 46 -1.131 -2.067 -3.458 1.00 0.94 C ATOM 665 O TRP A 46 -1.750 -3.124 -3.623 1.00 1.35 O ATOM 666 CB TRP A 46 1.303 -2.464 -3.960 1.00 1.07 C ATOM 667 CG TRP A 46 1.345 -1.602 -5.193 1.00 1.34 C ATOM 668 CD1 TRP A 46 2.104 -0.496 -5.379 1.00 1.72 C ATOM 669 CD2 TRP A 46 0.591 -1.764 -6.435 1.00 1.52 C ATOM 670 NE1 TRP A 46 1.887 0.020 -6.645 1.00 2.01 N ATOM 671 CE2 TRP A 46 0.946 -0.712 -7.331 1.00 1.92 C ATOM 672 CE3 TRP A 46 -0.362 -2.699 -6.893 1.00 1.64 C ATOM 673 CZ2 TRP A 46 0.385 -0.588 -8.610 1.00 2.28 C ATOM 674 CZ3 TRP A 46 -0.892 -2.614 -8.196 1.00 2.11 C ATOM 675 CH2 TRP A 46 -0.531 -1.560 -9.052 1.00 2.36 C ATOM 0 H TRP A 46 1.266 -3.510 -1.751 1.00 1.29 H new ATOM 0 HA TRP A 46 0.472 -1.014 -2.575 1.00 1.00 H new ATOM 0 HB2 TRP A 46 2.297 -2.475 -3.513 1.00 1.07 H new ATOM 0 HB3 TRP A 46 1.078 -3.487 -4.262 1.00 1.07 H new ATOM 0 HD1 TRP A 46 2.779 -0.078 -4.647 1.00 1.72 H new ATOM 0 HE1 TRP A 46 2.364 0.839 -7.021 1.00 2.01 H new ATOM 0 HE3 TRP A 46 -0.690 -3.491 -6.236 1.00 1.64 H new ATOM 0 HZ2 TRP A 46 0.652 0.242 -9.247 1.00 2.28 H new ATOM 0 HZ3 TRP A 46 -1.584 -3.368 -8.541 1.00 2.11 H new ATOM 0 HH2 TRP A 46 -0.954 -1.496 -10.044 1.00 2.36 H new ATOM 686 N CYS A 47 -1.632 -0.876 -3.781 1.00 0.90 N ATOM 687 CA CYS A 47 -3.020 -0.598 -4.117 1.00 0.95 C ATOM 688 C CYS A 47 -3.264 -0.583 -5.637 1.00 0.85 C ATOM 689 O CYS A 47 -3.737 -1.561 -6.228 1.00 2.26 O ATOM 690 CB CYS A 47 -3.316 0.739 -3.419 1.00 1.08 C ATOM 691 SG CYS A 47 -2.120 2.035 -3.894 1.00 0.93 S ATOM 0 H CYS A 47 -1.049 -0.040 -3.816 1.00 0.90 H new ATOM 0 HA CYS A 47 -3.702 -1.377 -3.775 1.00 0.95 H new ATOM 0 HB2 CYS A 47 -4.325 1.065 -3.673 1.00 1.08 H new ATOM 0 HB3 CYS A 47 -3.289 0.598 -2.338 1.00 1.08 H new ATOM 696 N ARG A 48 -2.932 0.563 -6.237 1.00 2.00 N ATOM 697 CA ARG A 48 -2.754 0.858 -7.672 1.00 2.41 C ATOM 698 C ARG A 48 -1.961 2.160 -7.913 1.00 3.01 C ATOM 699 O ARG A 48 -1.495 2.381 -9.032 1.00 3.83 O ATOM 700 CB ARG A 48 -4.119 0.890 -8.397 1.00 3.03 C ATOM 701 CG ARG A 48 -4.131 0.007 -9.663 1.00 3.79 C ATOM 702 CD ARG A 48 -3.231 0.474 -10.819 1.00 6.08 C ATOM 703 NE ARG A 48 -3.489 1.864 -11.235 1.00 7.78 N ATOM 704 CZ ARG A 48 -4.505 2.337 -11.930 1.00 8.89 C ATOM 705 NH1 ARG A 48 -5.460 1.611 -12.425 1.00 8.64 N ATOM 706 NH2 ARG A 48 -4.583 3.605 -12.161 1.00 10.70 N ATOM 0 H ARG A 48 -2.762 1.398 -5.676 1.00 2.00 H new ATOM 0 HA ARG A 48 -2.158 0.049 -8.095 1.00 2.41 H new ATOM 0 HB2 ARG A 48 -4.899 0.553 -7.714 1.00 3.03 H new ATOM 0 HB3 ARG A 48 -4.358 1.917 -8.671 1.00 3.03 H new ATOM 0 HG2 ARG A 48 -3.832 -1.002 -9.381 1.00 3.79 H new ATOM 0 HG3 ARG A 48 -5.156 -0.055 -10.029 1.00 3.79 H new ATOM 0 HD2 ARG A 48 -2.188 0.380 -10.518 1.00 6.08 H new ATOM 0 HD3 ARG A 48 -3.377 -0.187 -11.674 1.00 6.08 H new ATOM 0 HE ARG A 48 -2.791 2.550 -10.948 1.00 7.78 H new ATOM 0 HH11 ARG A 48 -5.457 0.600 -12.286 1.00 8.64 H new ATOM 0 HH12 ARG A 48 -6.214 2.051 -12.953 1.00 8.64 H new ATOM 0 HH21 ARG A 48 -3.862 4.233 -11.807 1.00 10.70 H new ATOM 0 HH22 ARG A 48 -5.366 3.978 -12.698 1.00 10.70 H new ATOM 720 N LEU A 49 -1.802 2.987 -6.867 1.00 2.79 N ATOM 721 CA LEU A 49 -1.060 4.251 -6.817 1.00 3.36 C ATOM 722 C LEU A 49 -1.484 5.234 -7.931 1.00 2.96 C ATOM 723 O LEU A 49 -0.871 5.303 -8.996 1.00 3.56 O ATOM 724 CB LEU A 49 0.452 3.932 -6.744 1.00 4.74 C ATOM 725 CG LEU A 49 1.288 4.946 -5.942 1.00 6.20 C ATOM 726 CD1 LEU A 49 2.753 4.511 -5.946 1.00 8.11 C ATOM 727 CD2 LEU A 49 1.218 6.367 -6.497 1.00 6.86 C ATOM 0 H LEU A 49 -2.224 2.769 -5.964 1.00 2.79 H new ATOM 0 HA LEU A 49 -1.312 4.803 -5.912 1.00 3.36 H new ATOM 0 HB2 LEU A 49 0.580 2.945 -6.300 1.00 4.74 H new ATOM 0 HB3 LEU A 49 0.847 3.878 -7.758 1.00 4.74 H new ATOM 0 HG LEU A 49 0.869 4.960 -4.936 1.00 6.20 H new ATOM 0 HD11 LEU A 49 3.347 5.228 -5.379 1.00 8.11 H new ATOM 0 HD12 LEU A 49 2.841 3.525 -5.490 1.00 8.11 H new ATOM 0 HD13 LEU A 49 3.117 4.470 -6.972 1.00 8.11 H new ATOM 0 HD21 LEU A 49 1.830 7.028 -5.883 1.00 6.86 H new ATOM 0 HD22 LEU A 49 1.589 6.376 -7.522 1.00 6.86 H new ATOM 0 HD23 LEU A 49 0.184 6.713 -6.483 1.00 6.86 H new ATOM 739 N TYR A 50 -2.553 6.003 -7.699 1.00 3.24 N ATOM 740 CA TYR A 50 -3.228 6.860 -8.696 1.00 4.16 C ATOM 741 C TYR A 50 -2.492 8.193 -9.002 1.00 4.19 C ATOM 742 O TYR A 50 -3.125 9.235 -9.207 1.00 4.84 O ATOM 743 CB TYR A 50 -4.705 7.048 -8.294 1.00 5.66 C ATOM 744 CG TYR A 50 -5.544 5.777 -8.242 1.00 6.25 C ATOM 745 CD1 TYR A 50 -6.003 5.190 -9.439 1.00 7.17 C ATOM 746 CD2 TYR A 50 -5.916 5.210 -7.006 1.00 6.71 C ATOM 747 CE1 TYR A 50 -6.824 4.045 -9.402 1.00 8.39 C ATOM 748 CE2 TYR A 50 -6.742 4.066 -6.965 1.00 7.94 C ATOM 749 CZ TYR A 50 -7.200 3.479 -8.165 1.00 8.73 C ATOM 750 OH TYR A 50 -8.018 2.389 -8.138 1.00 10.25 O ATOM 0 H TYR A 50 -2.993 6.052 -6.780 1.00 3.24 H new ATOM 0 HA TYR A 50 -3.193 6.341 -9.654 1.00 4.16 H new ATOM 0 HB2 TYR A 50 -4.738 7.523 -7.313 1.00 5.66 H new ATOM 0 HB3 TYR A 50 -5.169 7.739 -8.998 1.00 5.66 H new ATOM 0 HD1 TYR A 50 -5.724 5.620 -10.390 1.00 7.17 H new ATOM 0 HD2 TYR A 50 -5.567 5.653 -6.085 1.00 6.71 H new ATOM 0 HE1 TYR A 50 -7.167 3.599 -10.324 1.00 8.39 H new ATOM 0 HE2 TYR A 50 -7.024 3.639 -6.014 1.00 7.94 H new ATOM 0 HH TYR A 50 -8.179 2.124 -7.208 1.00 10.25 H new ATOM 760 N ALA A 51 -1.156 8.171 -9.035 1.00 3.84 N ATOM 761 CA ALA A 51 -0.268 9.319 -9.266 1.00 4.03 C ATOM 762 C ALA A 51 0.616 9.133 -10.523 1.00 4.27 C ATOM 763 O ALA A 51 0.721 8.030 -11.063 1.00 4.47 O ATOM 764 CB ALA A 51 0.564 9.542 -7.996 1.00 3.87 C ATOM 0 H ALA A 51 -0.635 7.306 -8.894 1.00 3.84 H new ATOM 0 HA ALA A 51 -0.866 10.207 -9.469 1.00 4.03 H new ATOM 0 HB1 ALA A 51 1.232 10.390 -8.143 1.00 3.87 H new ATOM 0 HB2 ALA A 51 -0.101 9.745 -7.156 1.00 3.87 H new ATOM 0 HB3 ALA A 51 1.152 8.649 -7.785 1.00 3.87 H new ATOM 770 N GLY A 52 1.286 10.195 -10.984 1.00 4.64 N ATOM 771 CA GLY A 52 2.217 10.156 -12.117 1.00 5.02 C ATOM 772 C GLY A 52 3.504 9.377 -11.824 1.00 4.44 C ATOM 773 O GLY A 52 4.010 8.638 -12.674 1.00 5.16 O ATOM 0 H GLY A 52 1.194 11.124 -10.572 1.00 4.64 H new ATOM 0 HA2 GLY A 52 1.716 9.705 -12.974 1.00 5.02 H new ATOM 0 HA3 GLY A 52 2.476 11.176 -12.400 1.00 5.02 H new ATOM 777 N LYS A 53 3.988 9.471 -10.581 1.00 3.86 N ATOM 778 CA LYS A 53 5.043 8.611 -10.025 1.00 3.59 C ATOM 779 C LYS A 53 4.436 7.295 -9.511 1.00 4.31 C ATOM 780 O LYS A 53 4.130 7.164 -8.324 1.00 4.94 O ATOM 781 CB LYS A 53 5.833 9.382 -8.947 1.00 3.66 C ATOM 782 CG LYS A 53 7.178 9.928 -9.447 1.00 4.39 C ATOM 783 CD LYS A 53 7.056 11.039 -10.498 1.00 5.71 C ATOM 784 CE LYS A 53 8.453 11.494 -10.941 1.00 7.31 C ATOM 785 NZ LYS A 53 9.002 10.617 -12.001 1.00 8.36 N ATOM 0 H LYS A 53 3.649 10.165 -9.915 1.00 3.86 H new ATOM 0 HA LYS A 53 5.756 8.339 -10.803 1.00 3.59 H new ATOM 0 HB2 LYS A 53 5.225 10.211 -8.586 1.00 3.66 H new ATOM 0 HB3 LYS A 53 6.011 8.723 -8.097 1.00 3.66 H new ATOM 0 HG2 LYS A 53 7.741 10.310 -8.595 1.00 4.39 H new ATOM 0 HG3 LYS A 53 7.756 9.106 -9.869 1.00 4.39 H new ATOM 0 HD2 LYS A 53 6.492 10.678 -11.358 1.00 5.71 H new ATOM 0 HD3 LYS A 53 6.503 11.883 -10.085 1.00 5.71 H new ATOM 0 HE2 LYS A 53 8.403 12.520 -11.306 1.00 7.31 H new ATOM 0 HE3 LYS A 53 9.125 11.493 -10.083 1.00 7.31 H new ATOM 0 HZ1 LYS A 53 9.947 10.954 -12.276 1.00 8.36 H new ATOM 0 HZ2 LYS A 53 9.072 9.643 -11.644 1.00 8.36 H new ATOM 0 HZ3 LYS A 53 8.373 10.637 -12.829 1.00 8.36 H new ATOM 799 N ALA A 54 4.279 6.333 -10.421 1.00 5.35 N ATOM 800 CA ALA A 54 3.686 5.004 -10.194 1.00 7.06 C ATOM 801 C ALA A 54 4.328 3.901 -11.047 1.00 8.38 C ATOM 802 O ALA A 54 4.140 2.708 -10.723 1.00 9.63 O ATOM 803 CB ALA A 54 2.175 5.097 -10.455 1.00 7.80 C ATOM 0 H ALA A 54 4.576 6.461 -11.388 1.00 5.35 H new ATOM 0 HA ALA A 54 3.877 4.717 -9.160 1.00 7.06 H new ATOM 0 HB1 ALA A 54 1.717 4.121 -10.292 1.00 7.80 H new ATOM 0 HB2 ALA A 54 1.732 5.824 -9.774 1.00 7.80 H new ATOM 0 HB3 ALA A 54 2.002 5.412 -11.484 1.00 7.80 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 -0.345 3.269 -0.121 1.00 0.57 FE HETATM 811 FE2 SF4 A 101 1.487 3.643 -1.791 1.00 0.83 FE HETATM 812 FE3 SF4 A 101 1.003 1.391 -0.711 1.00 0.51 FE HETATM 813 FE4 SF4 A 101 -0.431 2.243 -2.467 1.00 0.72 FE HETATM 814 S1 SF4 A 101 1.664 1.660 -2.864 1.00 0.77 S HETATM 815 S2 SF4 A 101 -1.141 1.210 -0.599 1.00 0.55 S HETATM 816 S3 SF4 A 101 -0.510 4.457 -2.067 1.00 0.87 S HETATM 817 S4 SF4 A 101 1.770 3.173 0.429 1.00 0.64 S