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 Set 1.1: A 20 LYS NZ :NH3+ -115:sc= 0.607 (180deg=0) USER MOD Set 1.2: A 50 TYR OH : rot 151:sc= 0.546 USER MOD Set 2.1: A 33 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 39 SER OG : rot 69:sc= 1.09 USER MOD Set 3.1: A 27 GLN : amide:sc= 0.156 K(o=1.8,f=1.2) USER MOD Set 3.2: A 36 THR OG1 : rot 150:sc= 1.66 USER MOD Set 4.1: A 7 HIS : no HE2:sc= -1.32! K(o=-1.3!,f=-0.14) USER MOD Set 4.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ -163:sc= -0.01 (180deg=-0.313) 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+ 167:sc= 1.24 (180deg=1.15) USER MOD Single : A 6 SER OG : rot 180:sc= 0.217 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0.826 K(o=0.83,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.81 K(o=0.81,f=-0.98) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.0292 K(o=-0.029,f=-1.6!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.434 7.835 -17.657 1.00 7.44 N ATOM 2 CA VAL A 1 -10.139 8.031 -16.960 1.00 6.32 C ATOM 3 C VAL A 1 -9.618 6.710 -16.405 1.00 5.45 C ATOM 4 O VAL A 1 -10.368 5.961 -15.780 1.00 5.52 O ATOM 5 CB VAL A 1 -10.215 9.112 -15.870 1.00 6.56 C ATOM 6 CG1 VAL A 1 -8.889 9.283 -15.125 1.00 6.12 C ATOM 7 CG2 VAL A 1 -10.562 10.474 -16.486 1.00 7.23 C ATOM 0 H1 VAL A 1 -11.630 8.657 -18.264 1.00 7.44 H new ATOM 0 H2 VAL A 1 -11.387 6.976 -18.242 1.00 7.44 H new ATOM 0 H3 VAL A 1 -12.194 7.734 -16.955 1.00 7.44 H new ATOM 0 HA VAL A 1 -9.426 8.393 -17.701 1.00 6.32 H new ATOM 0 HB VAL A 1 -10.985 8.781 -15.173 1.00 6.56 H new ATOM 0 HG11 VAL A 1 -8.995 10.058 -14.366 1.00 6.12 H new ATOM 0 HG12 VAL A 1 -8.616 8.342 -14.647 1.00 6.12 H new ATOM 0 HG13 VAL A 1 -8.110 9.571 -15.831 1.00 6.12 H new ATOM 0 HG21 VAL A 1 -10.612 11.227 -15.700 1.00 7.23 H new ATOM 0 HG22 VAL A 1 -9.794 10.753 -17.208 1.00 7.23 H new ATOM 0 HG23 VAL A 1 -11.527 10.411 -16.989 1.00 7.23 H new ATOM 19 N THR A 2 -8.343 6.393 -16.645 1.00 4.90 N ATOM 20 CA THR A 2 -7.742 5.077 -16.345 1.00 4.23 C ATOM 21 C THR A 2 -7.628 4.811 -14.831 1.00 3.71 C ATOM 22 O THR A 2 -7.323 5.722 -14.054 1.00 4.01 O ATOM 23 CB THR A 2 -6.359 4.949 -17.017 1.00 4.35 C ATOM 24 OG1 THR A 2 -6.360 5.482 -18.327 1.00 5.03 O ATOM 25 CG2 THR A 2 -5.894 3.499 -17.136 1.00 4.37 C ATOM 0 H THR A 2 -7.683 7.050 -17.060 1.00 4.90 H new ATOM 0 HA THR A 2 -8.413 4.321 -16.754 1.00 4.23 H new ATOM 0 HB THR A 2 -5.683 5.507 -16.369 1.00 4.35 H new ATOM 0 HG1 THR A 2 -5.468 5.385 -18.720 1.00 5.03 H new ATOM 0 HG21 THR A 2 -4.916 3.469 -17.616 1.00 4.37 H new ATOM 0 HG22 THR A 2 -5.824 3.056 -16.142 1.00 4.37 H new ATOM 0 HG23 THR A 2 -6.609 2.935 -17.735 1.00 4.37 H new ATOM 33 N LYS A 3 -7.850 3.563 -14.394 1.00 3.18 N ATOM 34 CA LYS A 3 -7.799 3.110 -12.983 1.00 2.72 C ATOM 35 C LYS A 3 -6.459 2.432 -12.633 1.00 2.19 C ATOM 36 O LYS A 3 -5.819 1.840 -13.513 1.00 2.15 O ATOM 37 CB LYS A 3 -8.999 2.166 -12.757 1.00 2.88 C ATOM 38 CG LYS A 3 -9.378 1.940 -11.286 1.00 2.97 C ATOM 39 CD LYS A 3 -10.481 0.876 -11.165 1.00 3.90 C ATOM 40 CE LYS A 3 -11.057 0.780 -9.744 1.00 4.26 C ATOM 41 NZ LYS A 3 -12.270 1.614 -9.573 1.00 4.30 N ATOM 0 H LYS A 3 -8.080 2.804 -15.036 1.00 3.18 H new ATOM 0 HA LYS A 3 -7.865 3.970 -12.316 1.00 2.72 H new ATOM 0 HB2 LYS A 3 -9.864 2.571 -13.282 1.00 2.88 H new ATOM 0 HB3 LYS A 3 -8.774 1.201 -13.211 1.00 2.88 H new ATOM 0 HG2 LYS A 3 -8.499 1.625 -10.723 1.00 2.97 H new ATOM 0 HG3 LYS A 3 -9.720 2.877 -10.846 1.00 2.97 H new ATOM 0 HD2 LYS A 3 -11.284 1.110 -11.864 1.00 3.90 H new ATOM 0 HD3 LYS A 3 -10.078 -0.094 -11.456 1.00 3.90 H new ATOM 0 HE2 LYS A 3 -11.299 -0.259 -9.521 1.00 4.26 H new ATOM 0 HE3 LYS A 3 -10.299 1.092 -9.025 1.00 4.26 H new ATOM 0 HZ1 LYS A 3 -12.623 1.518 -8.600 1.00 4.30 H new ATOM 0 HZ2 LYS A 3 -12.036 2.610 -9.759 1.00 4.30 H new ATOM 0 HZ3 LYS A 3 -13.004 1.300 -10.240 1.00 4.30 H new ATOM 55 N LYS A 4 -6.029 2.455 -11.361 1.00 1.96 N ATOM 56 CA LYS A 4 -4.911 1.620 -10.864 1.00 1.60 C ATOM 57 C LYS A 4 -5.315 0.158 -10.698 1.00 1.32 C ATOM 58 O LYS A 4 -6.473 -0.229 -10.872 1.00 1.37 O ATOM 59 CB LYS A 4 -4.355 2.181 -9.536 1.00 1.59 C ATOM 60 CG LYS A 4 -3.523 3.428 -9.789 1.00 1.94 C ATOM 61 CD LYS A 4 -2.035 3.120 -9.958 1.00 2.10 C ATOM 62 CE LYS A 4 -1.343 4.439 -10.284 1.00 3.06 C ATOM 63 NZ LYS A 4 0.016 4.235 -10.822 1.00 3.41 N ATOM 0 H LYS A 4 -6.443 3.051 -10.644 1.00 1.96 H new ATOM 0 HA LYS A 4 -4.125 1.657 -11.618 1.00 1.60 H new ATOM 0 HB2 LYS A 4 -5.178 2.417 -8.862 1.00 1.59 H new ATOM 0 HB3 LYS A 4 -3.745 1.424 -9.042 1.00 1.59 H new ATOM 0 HG2 LYS A 4 -3.890 3.929 -10.685 1.00 1.94 H new ATOM 0 HG3 LYS A 4 -3.654 4.122 -8.959 1.00 1.94 H new ATOM 0 HD2 LYS A 4 -1.625 2.684 -9.047 1.00 2.10 H new ATOM 0 HD3 LYS A 4 -1.879 2.395 -10.757 1.00 2.10 H new ATOM 0 HE2 LYS A 4 -1.940 4.992 -11.009 1.00 3.06 H new ATOM 0 HE3 LYS A 4 -1.288 5.051 -9.384 1.00 3.06 H new ATOM 0 HZ1 LYS A 4 0.364 5.125 -11.232 1.00 3.41 H new ATOM 0 HZ2 LYS A 4 0.651 3.935 -10.055 1.00 3.41 H new ATOM 0 HZ3 LYS A 4 -0.009 3.501 -11.558 1.00 3.41 H new ATOM 77 N ALA A 5 -4.323 -0.647 -10.349 1.00 1.14 N ATOM 78 CA ALA A 5 -4.564 -1.982 -9.797 1.00 0.93 C ATOM 79 C ALA A 5 -5.307 -1.874 -8.450 1.00 0.81 C ATOM 80 O ALA A 5 -5.022 -0.974 -7.651 1.00 0.82 O ATOM 81 CB ALA A 5 -3.231 -2.725 -9.653 1.00 0.93 C ATOM 0 H ALA A 5 -3.337 -0.402 -10.437 1.00 1.14 H new ATOM 0 HA ALA A 5 -5.198 -2.553 -10.475 1.00 0.93 H new ATOM 0 HB1 ALA A 5 -3.411 -3.718 -9.242 1.00 0.93 H new ATOM 0 HB2 ALA A 5 -2.758 -2.817 -10.631 1.00 0.93 H new ATOM 0 HB3 ALA A 5 -2.575 -2.169 -8.983 1.00 0.93 H new ATOM 87 N SER A 6 -6.247 -2.783 -8.180 1.00 0.78 N ATOM 88 CA SER A 6 -6.866 -2.869 -6.854 1.00 0.73 C ATOM 89 C SER A 6 -5.852 -3.351 -5.813 1.00 0.55 C ATOM 90 O SER A 6 -4.920 -4.094 -6.120 1.00 0.43 O ATOM 91 CB SER A 6 -8.126 -3.743 -6.868 1.00 0.79 C ATOM 92 OG SER A 6 -7.861 -5.077 -7.253 1.00 0.71 O ATOM 0 H SER A 6 -6.594 -3.465 -8.855 1.00 0.78 H new ATOM 0 HA SER A 6 -7.185 -1.866 -6.570 1.00 0.73 H new ATOM 0 HB2 SER A 6 -8.577 -3.738 -5.876 1.00 0.79 H new ATOM 0 HB3 SER A 6 -8.856 -3.310 -7.552 1.00 0.79 H new ATOM 0 HG SER A 6 -8.695 -5.592 -7.244 1.00 0.71 H new ATOM 98 N HIS A 7 -6.040 -2.947 -4.556 1.00 0.63 N ATOM 99 CA HIS A 7 -5.203 -3.390 -3.427 1.00 0.57 C ATOM 100 C HIS A 7 -5.232 -4.925 -3.289 1.00 0.51 C ATOM 101 O HIS A 7 -4.215 -5.562 -3.010 1.00 0.60 O ATOM 102 CB HIS A 7 -5.627 -2.660 -2.130 1.00 0.96 C ATOM 103 CG HIS A 7 -6.903 -1.845 -2.169 1.00 1.24 C ATOM 104 ND1 HIS A 7 -8.102 -2.212 -1.549 1.00 1.79 N ATOM 105 CD2 HIS A 7 -7.103 -0.673 -2.847 1.00 1.42 C ATOM 106 CE1 HIS A 7 -8.989 -1.251 -1.853 1.00 2.20 C ATOM 107 NE2 HIS A 7 -8.418 -0.329 -2.642 1.00 1.93 N ATOM 0 H HIS A 7 -6.780 -2.299 -4.285 1.00 0.63 H new ATOM 0 HA HIS A 7 -4.165 -3.121 -3.622 1.00 0.57 H new ATOM 0 HB2 HIS A 7 -5.729 -3.407 -1.342 1.00 0.96 H new ATOM 0 HB3 HIS A 7 -4.813 -1.997 -1.837 1.00 0.96 H new ATOM 0 HD1 HIS A 7 -8.269 -3.042 -0.981 1.00 1.79 H new ATOM 0 HD2 HIS A 7 -6.373 -0.127 -3.427 1.00 1.42 H new ATOM 0 HE1 HIS A 7 -10.013 -1.224 -1.512 1.00 2.20 H new ATOM 115 N LYS A 8 -6.382 -5.522 -3.615 1.00 0.63 N ATOM 116 CA LYS A 8 -6.611 -6.965 -3.772 1.00 0.67 C ATOM 117 C LYS A 8 -5.743 -7.607 -4.850 1.00 0.54 C ATOM 118 O LYS A 8 -4.977 -8.519 -4.546 1.00 0.61 O ATOM 119 CB LYS A 8 -8.098 -7.205 -4.048 1.00 0.84 C ATOM 120 CG LYS A 8 -8.461 -8.692 -4.070 1.00 1.73 C ATOM 121 CD LYS A 8 -8.337 -9.332 -2.680 1.00 2.36 C ATOM 122 CE LYS A 8 -8.985 -10.719 -2.669 1.00 3.28 C ATOM 123 NZ LYS A 8 -9.172 -11.211 -1.288 1.00 3.96 N ATOM 0 H LYS A 8 -7.229 -4.981 -3.787 1.00 0.63 H new ATOM 0 HA LYS A 8 -6.317 -7.448 -2.840 1.00 0.67 H new ATOM 0 HB2 LYS A 8 -8.691 -6.701 -3.285 1.00 0.84 H new ATOM 0 HB3 LYS A 8 -8.363 -6.756 -5.005 1.00 0.84 H new ATOM 0 HG2 LYS A 8 -9.481 -8.811 -4.435 1.00 1.73 H new ATOM 0 HG3 LYS A 8 -7.809 -9.215 -4.770 1.00 1.73 H new ATOM 0 HD2 LYS A 8 -7.286 -9.413 -2.403 1.00 2.36 H new ATOM 0 HD3 LYS A 8 -8.815 -8.695 -1.936 1.00 2.36 H new ATOM 0 HE2 LYS A 8 -9.949 -10.677 -3.176 1.00 3.28 H new ATOM 0 HE3 LYS A 8 -8.362 -11.419 -3.226 1.00 3.28 H new ATOM 0 HZ1 LYS A 8 -9.613 -12.153 -1.312 1.00 3.96 H new ATOM 0 HZ2 LYS A 8 -8.249 -11.273 -0.813 1.00 3.96 H new ATOM 0 HZ3 LYS A 8 -9.786 -10.554 -0.766 1.00 3.96 H new ATOM 137 N ASP A 9 -5.822 -7.127 -6.089 1.00 0.49 N ATOM 138 CA ASP A 9 -4.976 -7.561 -7.202 1.00 0.56 C ATOM 139 C ASP A 9 -3.475 -7.299 -6.948 1.00 0.62 C ATOM 140 O ASP A 9 -2.627 -7.960 -7.555 1.00 1.03 O ATOM 141 CB ASP A 9 -5.441 -6.841 -8.479 1.00 0.71 C ATOM 142 CG ASP A 9 -6.660 -7.453 -9.188 1.00 1.97 C ATOM 143 OD1 ASP A 9 -7.122 -6.859 -10.193 1.00 3.10 O ATOM 144 OD2 ASP A 9 -7.141 -8.549 -8.796 1.00 2.92 O ATOM 0 H ASP A 9 -6.493 -6.407 -6.355 1.00 0.49 H new ATOM 0 HA ASP A 9 -5.082 -8.640 -7.311 1.00 0.56 H new ATOM 0 HB2 ASP A 9 -5.674 -5.807 -8.226 1.00 0.71 H new ATOM 0 HB3 ASP A 9 -4.609 -6.817 -9.183 1.00 0.71 H new ATOM 149 N ALA A 10 -3.139 -6.400 -6.016 1.00 0.41 N ATOM 150 CA ALA A 10 -1.784 -6.136 -5.531 1.00 0.43 C ATOM 151 C ALA A 10 -1.353 -6.939 -4.285 1.00 0.47 C ATOM 152 O ALA A 10 -0.218 -6.797 -3.831 1.00 0.60 O ATOM 153 CB ALA A 10 -1.630 -4.628 -5.333 1.00 0.41 C ATOM 0 H ALA A 10 -3.837 -5.812 -5.560 1.00 0.41 H new ATOM 0 HA ALA A 10 -1.095 -6.497 -6.295 1.00 0.43 H new ATOM 0 HB1 ALA A 10 -0.625 -4.409 -4.971 1.00 0.41 H new ATOM 0 HB2 ALA A 10 -1.793 -4.118 -6.282 1.00 0.41 H new ATOM 0 HB3 ALA A 10 -2.362 -4.280 -4.604 1.00 0.41 H new ATOM 159 N GLY A 11 -2.212 -7.800 -3.735 1.00 0.54 N ATOM 160 CA GLY A 11 -1.849 -8.756 -2.683 1.00 0.82 C ATOM 161 C GLY A 11 -1.722 -8.181 -1.275 1.00 0.83 C ATOM 162 O GLY A 11 -0.858 -8.617 -0.511 1.00 0.97 O ATOM 0 H GLY A 11 -3.193 -7.855 -4.010 1.00 0.54 H new ATOM 0 HA2 GLY A 11 -2.597 -9.548 -2.665 1.00 0.82 H new ATOM 0 HA3 GLY A 11 -0.900 -9.220 -2.952 1.00 0.82 H new ATOM 166 N TYR A 12 -2.543 -7.182 -0.947 1.00 0.81 N ATOM 167 CA TYR A 12 -2.439 -6.422 0.301 1.00 0.89 C ATOM 168 C TYR A 12 -2.931 -7.096 1.593 1.00 1.02 C ATOM 169 O TYR A 12 -3.638 -8.111 1.589 1.00 1.29 O ATOM 170 CB TYR A 12 -3.044 -5.024 0.122 1.00 0.91 C ATOM 171 CG TYR A 12 -4.521 -4.900 0.458 1.00 1.36 C ATOM 172 CD1 TYR A 12 -5.474 -5.773 -0.110 1.00 2.92 C ATOM 173 CD2 TYR A 12 -4.942 -3.871 1.322 1.00 1.78 C ATOM 174 CE1 TYR A 12 -6.846 -5.585 0.138 1.00 3.49 C ATOM 175 CE2 TYR A 12 -6.312 -3.701 1.594 1.00 2.15 C ATOM 176 CZ TYR A 12 -7.266 -4.539 0.985 1.00 2.64 C ATOM 177 OH TYR A 12 -8.587 -4.318 1.205 1.00 3.31 O ATOM 0 H TYR A 12 -3.308 -6.874 -1.547 1.00 0.81 H new ATOM 0 HA TYR A 12 -1.365 -6.360 0.477 1.00 0.89 H new ATOM 0 HB2 TYR A 12 -2.488 -4.324 0.746 1.00 0.91 H new ATOM 0 HB3 TYR A 12 -2.898 -4.714 -0.913 1.00 0.91 H new ATOM 0 HD1 TYR A 12 -5.148 -6.589 -0.738 1.00 2.92 H new ATOM 0 HD2 TYR A 12 -4.215 -3.214 1.775 1.00 1.78 H new ATOM 0 HE1 TYR A 12 -7.574 -6.239 -0.318 1.00 3.49 H new ATOM 0 HE2 TYR A 12 -6.633 -2.925 2.273 1.00 2.15 H new ATOM 0 HH TYR A 12 -8.694 -3.558 1.815 1.00 3.31 H new ATOM 187 N GLN A 13 -2.539 -6.487 2.713 1.00 0.87 N ATOM 188 CA GLN A 13 -2.969 -6.782 4.082 1.00 0.87 C ATOM 189 C GLN A 13 -3.332 -5.491 4.841 1.00 0.79 C ATOM 190 O GLN A 13 -3.064 -4.378 4.400 1.00 0.78 O ATOM 191 CB GLN A 13 -1.903 -7.626 4.822 1.00 0.84 C ATOM 192 CG GLN A 13 -0.440 -7.256 4.523 1.00 0.79 C ATOM 193 CD GLN A 13 0.552 -8.083 5.306 1.00 0.79 C ATOM 194 OE1 GLN A 13 0.622 -9.307 5.228 1.00 1.02 O ATOM 195 NE2 GLN A 13 1.376 -7.429 6.075 1.00 0.73 N ATOM 0 H GLN A 13 -1.866 -5.721 2.686 1.00 0.87 H new ATOM 0 HA GLN A 13 -3.877 -7.383 4.038 1.00 0.87 H new ATOM 0 HB2 GLN A 13 -2.071 -7.532 5.895 1.00 0.84 H new ATOM 0 HB3 GLN A 13 -2.054 -8.675 4.566 1.00 0.84 H new ATOM 0 HG2 GLN A 13 -0.250 -7.384 3.457 1.00 0.79 H new ATOM 0 HG3 GLN A 13 -0.284 -6.201 4.750 1.00 0.79 H new ATOM 0 HE21 GLN A 13 1.317 -6.413 6.139 1.00 0.73 H new ATOM 0 HE22 GLN A 13 2.080 -7.933 6.613 1.00 0.73 H new ATOM 204 N GLU A 14 -3.961 -5.635 6.005 1.00 0.82 N ATOM 205 CA GLU A 14 -4.403 -4.519 6.866 1.00 0.81 C ATOM 206 C GLU A 14 -3.341 -3.984 7.843 1.00 0.71 C ATOM 207 O GLU A 14 -3.615 -3.069 8.624 1.00 0.76 O ATOM 208 CB GLU A 14 -5.660 -4.954 7.614 1.00 0.96 C ATOM 209 CG GLU A 14 -5.436 -6.186 8.498 1.00 1.15 C ATOM 210 CD GLU A 14 -6.722 -6.522 9.247 1.00 1.33 C ATOM 211 OE1 GLU A 14 -7.673 -7.039 8.612 1.00 2.24 O ATOM 212 OE2 GLU A 14 -6.813 -6.207 10.457 1.00 1.72 O ATOM 0 H GLU A 14 -4.187 -6.551 6.393 1.00 0.82 H new ATOM 0 HA GLU A 14 -4.605 -3.675 6.206 1.00 0.81 H new ATOM 0 HB2 GLU A 14 -6.011 -4.129 8.233 1.00 0.96 H new ATOM 0 HB3 GLU A 14 -6.449 -5.170 6.893 1.00 0.96 H new ATOM 0 HG2 GLU A 14 -5.128 -7.034 7.886 1.00 1.15 H new ATOM 0 HG3 GLU A 14 -4.630 -5.995 9.207 1.00 1.15 H new ATOM 219 N SER A 15 -2.147 -4.572 7.814 1.00 0.64 N ATOM 220 CA SER A 15 -0.988 -4.182 8.630 1.00 0.53 C ATOM 221 C SER A 15 0.338 -4.254 7.858 1.00 0.50 C ATOM 222 O SER A 15 0.409 -4.898 6.807 1.00 0.69 O ATOM 223 CB SER A 15 -0.901 -5.027 9.915 1.00 0.68 C ATOM 224 OG SER A 15 -1.126 -6.410 9.701 1.00 1.02 O ATOM 0 H SER A 15 -1.948 -5.362 7.201 1.00 0.64 H new ATOM 0 HA SER A 15 -1.147 -3.138 8.901 1.00 0.53 H new ATOM 0 HB2 SER A 15 0.084 -4.893 10.362 1.00 0.68 H new ATOM 0 HB3 SER A 15 -1.631 -4.656 10.634 1.00 0.68 H new ATOM 0 HG SER A 15 -1.055 -6.889 10.553 1.00 1.02 H new ATOM 230 N PRO A 16 1.419 -3.640 8.378 1.00 0.38 N ATOM 231 CA PRO A 16 2.761 -3.784 7.819 1.00 0.33 C ATOM 232 C PRO A 16 3.271 -5.234 7.804 1.00 0.35 C ATOM 233 O PRO A 16 2.793 -6.104 8.532 1.00 0.44 O ATOM 234 CB PRO A 16 3.679 -2.922 8.687 1.00 0.31 C ATOM 235 CG PRO A 16 2.747 -1.962 9.420 1.00 0.36 C ATOM 236 CD PRO A 16 1.421 -2.713 9.501 1.00 0.36 C ATOM 0 HA PRO A 16 2.746 -3.472 6.775 1.00 0.33 H new ATOM 0 HB2 PRO A 16 4.246 -3.533 9.389 1.00 0.31 H new ATOM 0 HB3 PRO A 16 4.403 -2.381 8.078 1.00 0.31 H new ATOM 0 HG2 PRO A 16 3.127 -1.718 10.412 1.00 0.36 H new ATOM 0 HG3 PRO A 16 2.639 -1.022 8.880 1.00 0.36 H new ATOM 0 HD2 PRO A 16 1.331 -3.246 10.448 1.00 0.36 H new ATOM 0 HD3 PRO A 16 0.578 -2.025 9.441 1.00 0.36 H new ATOM 244 N ASN A 17 4.308 -5.469 7.011 1.00 0.46 N ATOM 245 CA ASN A 17 5.081 -6.701 6.909 1.00 0.53 C ATOM 246 C ASN A 17 6.531 -6.402 7.346 1.00 0.57 C ATOM 247 O ASN A 17 7.376 -6.035 6.528 1.00 0.57 O ATOM 248 CB ASN A 17 4.916 -7.199 5.457 1.00 0.53 C ATOM 249 CG ASN A 17 5.952 -8.207 4.992 1.00 0.79 C ATOM 250 OD1 ASN A 17 6.615 -8.898 5.759 1.00 0.98 O ATOM 251 ND2 ASN A 17 6.125 -8.340 3.703 1.00 0.98 N ATOM 0 H ASN A 17 4.657 -4.751 6.376 1.00 0.46 H new ATOM 0 HA ASN A 17 4.743 -7.502 7.566 1.00 0.53 H new ATOM 0 HB2 ASN A 17 3.927 -7.646 5.354 1.00 0.53 H new ATOM 0 HB3 ASN A 17 4.947 -6.338 4.790 1.00 0.53 H new ATOM 0 HD21 ASN A 17 6.804 -9.012 3.346 1.00 0.98 H new ATOM 0 HD22 ASN A 17 5.580 -7.772 3.054 1.00 0.98 H new ATOM 258 N GLY A 18 6.811 -6.516 8.650 1.00 0.77 N ATOM 259 CA GLY A 18 8.148 -6.308 9.223 1.00 0.92 C ATOM 260 C GLY A 18 8.659 -4.880 9.019 1.00 0.88 C ATOM 261 O GLY A 18 8.197 -3.949 9.679 1.00 1.00 O ATOM 0 H GLY A 18 6.107 -6.758 9.347 1.00 0.77 H new ATOM 0 HA2 GLY A 18 8.121 -6.532 10.289 1.00 0.92 H new ATOM 0 HA3 GLY A 18 8.848 -7.009 8.768 1.00 0.92 H new ATOM 265 N ALA A 19 9.602 -4.699 8.090 1.00 0.89 N ATOM 266 CA ALA A 19 10.111 -3.380 7.706 1.00 0.97 C ATOM 267 C ALA A 19 9.206 -2.614 6.717 1.00 0.81 C ATOM 268 O ALA A 19 9.386 -1.403 6.539 1.00 1.05 O ATOM 269 CB ALA A 19 11.518 -3.569 7.124 1.00 1.26 C ATOM 0 H ALA A 19 10.036 -5.468 7.580 1.00 0.89 H new ATOM 0 HA ALA A 19 10.131 -2.757 8.601 1.00 0.97 H new ATOM 0 HB1 ALA A 19 11.923 -2.601 6.829 1.00 1.26 H new ATOM 0 HB2 ALA A 19 12.166 -4.019 7.877 1.00 1.26 H new ATOM 0 HB3 ALA A 19 11.467 -4.222 6.253 1.00 1.26 H new ATOM 275 N LYS A 20 8.268 -3.284 6.033 1.00 0.54 N ATOM 276 CA LYS A 20 7.559 -2.744 4.859 1.00 0.51 C ATOM 277 C LYS A 20 6.088 -2.439 5.159 1.00 0.40 C ATOM 278 O LYS A 20 5.342 -3.320 5.578 1.00 0.36 O ATOM 279 CB LYS A 20 7.697 -3.704 3.659 1.00 0.53 C ATOM 280 CG LYS A 20 9.149 -4.089 3.305 1.00 0.68 C ATOM 281 CD LYS A 20 9.542 -5.481 3.833 1.00 0.78 C ATOM 282 CE LYS A 20 11.026 -5.837 3.650 1.00 1.05 C ATOM 283 NZ LYS A 20 11.439 -5.940 2.232 1.00 2.30 N ATOM 0 H LYS A 20 7.975 -4.229 6.281 1.00 0.54 H new ATOM 0 HA LYS A 20 8.028 -1.794 4.601 1.00 0.51 H new ATOM 0 HB2 LYS A 20 7.136 -4.614 3.873 1.00 0.53 H new ATOM 0 HB3 LYS A 20 7.235 -3.242 2.787 1.00 0.53 H new ATOM 0 HG2 LYS A 20 9.272 -4.068 2.222 1.00 0.68 H new ATOM 0 HG3 LYS A 20 9.829 -3.344 3.718 1.00 0.68 H new ATOM 0 HD2 LYS A 20 9.296 -5.536 4.894 1.00 0.78 H new ATOM 0 HD3 LYS A 20 8.936 -6.232 3.326 1.00 0.78 H new ATOM 0 HE2 LYS A 20 11.636 -5.081 4.144 1.00 1.05 H new ATOM 0 HE3 LYS A 20 11.228 -6.785 4.149 1.00 1.05 H new ATOM 0 HZ1 LYS A 20 11.715 -6.920 2.021 1.00 2.30 H new ATOM 0 HZ2 LYS A 20 10.646 -5.664 1.619 1.00 2.30 H new ATOM 0 HZ3 LYS A 20 12.247 -5.308 2.059 1.00 2.30 H new ATOM 297 N ARG A 21 5.653 -1.203 4.911 1.00 0.43 N ATOM 298 CA ARG A 21 4.243 -0.762 4.926 1.00 0.43 C ATOM 299 C ARG A 21 3.941 0.097 3.700 1.00 0.55 C ATOM 300 O ARG A 21 4.844 0.324 2.896 1.00 0.80 O ATOM 301 CB ARG A 21 3.900 -0.115 6.288 1.00 0.53 C ATOM 302 CG ARG A 21 3.825 1.419 6.395 1.00 0.61 C ATOM 303 CD ARG A 21 3.590 1.792 7.860 1.00 0.69 C ATOM 304 NE ARG A 21 3.209 3.205 8.000 1.00 0.75 N ATOM 305 CZ ARG A 21 3.721 4.059 8.864 1.00 1.22 C ATOM 306 NH1 ARG A 21 4.589 3.733 9.777 1.00 1.77 N ATOM 307 NH2 ARG A 21 3.387 5.309 8.854 1.00 1.33 N ATOM 0 H ARG A 21 6.295 -0.444 4.684 1.00 0.43 H new ATOM 0 HA ARG A 21 3.573 -1.617 4.841 1.00 0.43 H new ATOM 0 HB2 ARG A 21 2.937 -0.513 6.607 1.00 0.53 H new ATOM 0 HB3 ARG A 21 4.641 -0.458 7.010 1.00 0.53 H new ATOM 0 HG2 ARG A 21 4.749 1.870 6.033 1.00 0.61 H new ATOM 0 HG3 ARG A 21 3.017 1.803 5.772 1.00 0.61 H new ATOM 0 HD2 ARG A 21 2.806 1.159 8.277 1.00 0.69 H new ATOM 0 HD3 ARG A 21 4.495 1.599 8.436 1.00 0.69 H new ATOM 0 HE ARG A 21 2.485 3.556 7.373 1.00 0.75 H new ATOM 0 HH11 ARG A 21 4.911 2.768 9.853 1.00 1.77 H new ATOM 0 HH12 ARG A 21 4.947 4.442 10.416 1.00 1.77 H new ATOM 0 HH21 ARG A 21 2.715 5.652 8.168 1.00 1.33 H new ATOM 0 HH22 ARG A 21 3.796 5.952 9.532 1.00 1.33 H new ATOM 321 N CYS A 22 2.715 0.604 3.580 1.00 0.50 N ATOM 322 CA CYS A 22 2.442 1.830 2.831 1.00 0.60 C ATOM 323 C CYS A 22 3.169 3.043 3.474 1.00 0.95 C ATOM 324 O CYS A 22 4.383 2.998 3.636 1.00 1.66 O ATOM 325 CB CYS A 22 0.925 1.943 2.627 1.00 0.53 C ATOM 326 SG CYS A 22 0.290 0.427 1.890 1.00 0.37 S ATOM 0 H CYS A 22 1.887 0.179 3.997 1.00 0.50 H new ATOM 0 HA CYS A 22 2.865 1.810 1.826 1.00 0.60 H new ATOM 0 HB2 CYS A 22 0.434 2.127 3.582 1.00 0.53 H new ATOM 0 HB3 CYS A 22 0.698 2.793 1.983 1.00 0.53 H new ATOM 331 N GLY A 23 2.481 4.100 3.906 1.00 1.14 N ATOM 332 CA GLY A 23 3.025 5.212 4.721 1.00 1.44 C ATOM 333 C GLY A 23 4.014 6.146 4.008 1.00 2.04 C ATOM 334 O GLY A 23 3.735 7.334 3.835 1.00 2.79 O ATOM 0 H GLY A 23 1.490 4.220 3.695 1.00 1.14 H new ATOM 0 HA2 GLY A 23 2.191 5.810 5.088 1.00 1.44 H new ATOM 0 HA3 GLY A 23 3.521 4.788 5.594 1.00 1.44 H new ATOM 338 N THR A 24 5.137 5.597 3.553 1.00 2.07 N ATOM 339 CA THR A 24 6.021 6.131 2.502 1.00 2.93 C ATOM 340 C THR A 24 6.340 5.034 1.464 1.00 2.64 C ATOM 341 O THR A 24 6.398 5.322 0.263 1.00 3.63 O ATOM 342 CB THR A 24 7.314 6.736 3.094 1.00 3.72 C ATOM 343 OG1 THR A 24 7.030 7.693 4.103 1.00 5.25 O ATOM 344 CG2 THR A 24 8.116 7.491 2.034 1.00 4.93 C ATOM 0 H THR A 24 5.482 4.713 3.926 1.00 2.07 H new ATOM 0 HA THR A 24 5.494 6.941 1.998 1.00 2.93 H new ATOM 0 HB THR A 24 7.872 5.889 3.493 1.00 3.72 H new ATOM 0 HG1 THR A 24 7.869 8.054 4.457 1.00 5.25 H new ATOM 0 HG21 THR A 24 9.018 7.903 2.486 1.00 4.93 H new ATOM 0 HG22 THR A 24 8.392 6.807 1.231 1.00 4.93 H new ATOM 0 HG23 THR A 24 7.511 8.302 1.629 1.00 4.93 H new ATOM 352 N CYS A 25 6.462 3.762 1.884 1.00 1.61 N ATOM 353 CA CYS A 25 6.794 2.601 1.047 1.00 1.31 C ATOM 354 C CYS A 25 8.049 2.877 0.200 1.00 1.14 C ATOM 355 O CYS A 25 8.956 3.620 0.588 1.00 2.23 O ATOM 356 CB CYS A 25 5.524 2.168 0.269 1.00 1.18 C ATOM 357 SG CYS A 25 5.646 0.825 -0.964 1.00 0.76 S ATOM 0 H CYS A 25 6.325 3.506 2.862 1.00 1.61 H new ATOM 0 HA CYS A 25 7.080 1.739 1.649 1.00 1.31 H new ATOM 0 HB2 CYS A 25 4.775 1.872 1.003 1.00 1.18 H new ATOM 0 HB3 CYS A 25 5.137 3.049 -0.243 1.00 1.18 H new ATOM 362 N ARG A 26 8.086 2.293 -0.989 1.00 1.21 N ATOM 363 CA ARG A 26 8.800 2.798 -2.169 1.00 1.69 C ATOM 364 C ARG A 26 7.833 3.467 -3.161 1.00 1.41 C ATOM 365 O ARG A 26 8.283 3.949 -4.202 1.00 1.97 O ATOM 366 CB ARG A 26 9.634 1.641 -2.747 1.00 2.44 C ATOM 367 CG ARG A 26 10.745 1.152 -1.796 1.00 3.16 C ATOM 368 CD ARG A 26 11.816 2.228 -1.552 1.00 3.40 C ATOM 369 NE ARG A 26 12.741 1.873 -0.464 1.00 4.80 N ATOM 370 CZ ARG A 26 12.521 1.924 0.835 1.00 5.92 C ATOM 371 NH1 ARG A 26 11.384 2.299 1.344 1.00 6.29 N ATOM 372 NH2 ARG A 26 13.469 1.595 1.655 1.00 7.27 N ATOM 0 H ARG A 26 7.600 1.415 -1.173 1.00 1.21 H new ATOM 0 HA ARG A 26 9.493 3.597 -1.906 1.00 1.69 H new ATOM 0 HB2 ARG A 26 8.972 0.807 -2.980 1.00 2.44 H new ATOM 0 HB3 ARG A 26 10.085 1.962 -3.686 1.00 2.44 H new ATOM 0 HG2 ARG A 26 10.303 0.859 -0.844 1.00 3.16 H new ATOM 0 HG3 ARG A 26 11.215 0.263 -2.216 1.00 3.16 H new ATOM 0 HD2 ARG A 26 12.384 2.384 -2.469 1.00 3.40 H new ATOM 0 HD3 ARG A 26 11.328 3.173 -1.314 1.00 3.40 H new ATOM 0 HE ARG A 26 13.665 1.548 -0.749 1.00 4.80 H new ATOM 0 HH11 ARG A 26 10.615 2.570 0.731 1.00 6.29 H new ATOM 0 HH12 ARG A 26 11.261 2.322 2.356 1.00 6.29 H new ATOM 0 HH21 ARG A 26 14.376 1.300 1.294 1.00 7.27 H new ATOM 0 HH22 ARG A 26 13.308 1.631 2.662 1.00 7.27 H new ATOM 386 N GLN A 27 6.526 3.480 -2.855 1.00 0.82 N ATOM 387 CA GLN A 27 5.425 3.788 -3.784 1.00 1.01 C ATOM 388 C GLN A 27 4.235 4.586 -3.188 1.00 0.99 C ATOM 389 O GLN A 27 3.287 4.859 -3.921 1.00 1.84 O ATOM 390 CB GLN A 27 4.902 2.445 -4.336 1.00 1.53 C ATOM 391 CG GLN A 27 5.882 1.689 -5.249 1.00 2.19 C ATOM 392 CD GLN A 27 5.946 2.261 -6.661 1.00 2.32 C ATOM 393 OE1 GLN A 27 6.806 3.067 -7.005 1.00 2.36 O ATOM 394 NE2 GLN A 27 5.036 1.861 -7.518 1.00 3.21 N ATOM 0 H GLN A 27 6.193 3.267 -1.915 1.00 0.82 H new ATOM 0 HA GLN A 27 5.842 4.445 -4.548 1.00 1.01 H new ATOM 0 HB2 GLN A 27 4.642 1.801 -3.496 1.00 1.53 H new ATOM 0 HB3 GLN A 27 3.983 2.631 -4.891 1.00 1.53 H new ATOM 0 HG2 GLN A 27 6.878 1.718 -4.806 1.00 2.19 H new ATOM 0 HG3 GLN A 27 5.586 0.641 -5.301 1.00 2.19 H new ATOM 0 HE21 GLN A 27 4.323 1.191 -7.229 1.00 3.21 H new ATOM 0 HE22 GLN A 27 5.042 2.220 -8.473 1.00 3.21 H new ATOM 403 N PHE A 28 4.211 4.973 -1.904 1.00 0.79 N ATOM 404 CA PHE A 28 3.003 5.599 -1.326 1.00 0.70 C ATOM 405 C PHE A 28 2.806 7.056 -1.792 1.00 0.73 C ATOM 406 O PHE A 28 3.777 7.774 -2.058 1.00 0.92 O ATOM 407 CB PHE A 28 2.997 5.490 0.206 1.00 0.59 C ATOM 408 CG PHE A 28 1.658 5.804 0.860 1.00 0.58 C ATOM 409 CD1 PHE A 28 0.547 4.961 0.664 1.00 1.94 C ATOM 410 CD2 PHE A 28 1.520 6.930 1.690 1.00 1.45 C ATOM 411 CE1 PHE A 28 -0.668 5.219 1.325 1.00 2.19 C ATOM 412 CE2 PHE A 28 0.304 7.197 2.346 1.00 1.37 C ATOM 413 CZ PHE A 28 -0.793 6.340 2.163 1.00 1.07 C ATOM 0 H PHE A 28 4.992 4.869 -1.256 1.00 0.79 H new ATOM 0 HA PHE A 28 2.149 5.038 -1.705 1.00 0.70 H new ATOM 0 HB2 PHE A 28 3.295 4.480 0.486 1.00 0.59 H new ATOM 0 HB3 PHE A 28 3.750 6.167 0.608 1.00 0.59 H new ATOM 0 HD1 PHE A 28 0.628 4.111 0.002 1.00 1.94 H new ATOM 0 HD2 PHE A 28 2.357 7.598 1.826 1.00 1.45 H new ATOM 0 HE1 PHE A 28 -1.507 4.553 1.188 1.00 2.19 H new ATOM 0 HE2 PHE A 28 0.215 8.060 2.989 1.00 1.37 H new ATOM 0 HZ PHE A 28 -1.728 6.541 2.664 1.00 1.07 H new ATOM 423 N ARG A 29 1.547 7.508 -1.860 1.00 0.68 N ATOM 424 CA ARG A 29 1.130 8.835 -2.350 1.00 0.71 C ATOM 425 C ARG A 29 0.128 9.470 -1.355 1.00 0.72 C ATOM 426 O ARG A 29 -1.085 9.368 -1.556 1.00 0.87 O ATOM 427 CB ARG A 29 0.592 8.629 -3.786 1.00 0.78 C ATOM 428 CG ARG A 29 0.146 9.884 -4.545 1.00 0.89 C ATOM 429 CD ARG A 29 1.334 10.730 -5.009 1.00 1.08 C ATOM 430 NE ARG A 29 0.891 11.899 -5.803 1.00 1.30 N ATOM 431 CZ ARG A 29 0.347 13.018 -5.352 1.00 1.67 C ATOM 432 NH1 ARG A 29 0.269 13.334 -4.096 1.00 2.93 N ATOM 433 NH2 ARG A 29 -0.157 13.897 -6.160 1.00 1.92 N ATOM 0 H ARG A 29 0.755 6.937 -1.563 1.00 0.68 H new ATOM 0 HA ARG A 29 1.949 9.552 -2.404 1.00 0.71 H new ATOM 0 HB2 ARG A 29 1.368 8.136 -4.372 1.00 0.78 H new ATOM 0 HB3 ARG A 29 -0.254 7.944 -3.736 1.00 0.78 H new ATOM 0 HG2 ARG A 29 -0.450 9.591 -5.410 1.00 0.89 H new ATOM 0 HG3 ARG A 29 -0.498 10.485 -3.903 1.00 0.89 H new ATOM 0 HD2 ARG A 29 1.900 11.071 -4.142 1.00 1.08 H new ATOM 0 HD3 ARG A 29 2.007 10.116 -5.608 1.00 1.08 H new ATOM 0 HE ARG A 29 1.020 11.834 -6.813 1.00 1.30 H new ATOM 0 HH11 ARG A 29 0.641 12.702 -3.387 1.00 2.93 H new ATOM 0 HH12 ARG A 29 -0.164 14.214 -3.818 1.00 2.93 H new ATOM 0 HH21 ARG A 29 -0.140 13.734 -7.167 1.00 1.92 H new ATOM 0 HH22 ARG A 29 -0.571 14.752 -5.789 1.00 1.92 H new ATOM 447 N PRO A 30 0.604 10.079 -0.248 1.00 0.80 N ATOM 448 CA PRO A 30 -0.246 10.638 0.808 1.00 0.87 C ATOM 449 C PRO A 30 -1.386 11.573 0.341 1.00 0.90 C ATOM 450 O PRO A 30 -1.254 12.265 -0.677 1.00 0.93 O ATOM 451 CB PRO A 30 0.710 11.389 1.740 1.00 1.06 C ATOM 452 CG PRO A 30 2.006 10.600 1.626 1.00 1.58 C ATOM 453 CD PRO A 30 2.003 10.121 0.174 1.00 1.13 C ATOM 0 HA PRO A 30 -0.783 9.817 1.284 1.00 0.87 H new ATOM 0 HB2 PRO A 30 0.842 12.426 1.430 1.00 1.06 H new ATOM 0 HB3 PRO A 30 0.340 11.408 2.765 1.00 1.06 H new ATOM 0 HG2 PRO A 30 2.875 11.221 1.842 1.00 1.58 H new ATOM 0 HG3 PRO A 30 2.030 9.764 2.325 1.00 1.58 H new ATOM 0 HD2 PRO A 30 2.578 10.797 -0.458 1.00 1.13 H new ATOM 0 HD3 PRO A 30 2.463 9.136 0.090 1.00 1.13 H new ATOM 461 N PRO A 31 -2.496 11.667 1.101 1.00 0.96 N ATOM 462 CA PRO A 31 -2.747 10.987 2.380 1.00 0.99 C ATOM 463 C PRO A 31 -3.332 9.566 2.249 1.00 0.82 C ATOM 464 O PRO A 31 -3.415 8.857 3.250 1.00 0.80 O ATOM 465 CB PRO A 31 -3.717 11.922 3.108 1.00 1.18 C ATOM 466 CG PRO A 31 -4.571 12.473 1.969 1.00 1.17 C ATOM 467 CD PRO A 31 -3.546 12.650 0.851 1.00 1.10 C ATOM 0 HA PRO A 31 -1.811 10.818 2.913 1.00 0.99 H new ATOM 0 HB2 PRO A 31 -4.319 11.388 3.844 1.00 1.18 H new ATOM 0 HB3 PRO A 31 -3.192 12.715 3.641 1.00 1.18 H new ATOM 0 HG2 PRO A 31 -5.366 11.783 1.686 1.00 1.17 H new ATOM 0 HG3 PRO A 31 -5.047 13.416 2.237 1.00 1.17 H new ATOM 0 HD2 PRO A 31 -4.004 12.491 -0.125 1.00 1.10 H new ATOM 0 HD3 PRO A 31 -3.140 13.662 0.852 1.00 1.10 H new ATOM 475 N SER A 32 -3.764 9.143 1.054 1.00 0.87 N ATOM 476 CA SER A 32 -4.550 7.905 0.879 1.00 0.85 C ATOM 477 C SER A 32 -4.456 7.255 -0.513 1.00 0.88 C ATOM 478 O SER A 32 -5.325 6.462 -0.879 1.00 1.00 O ATOM 479 CB SER A 32 -6.020 8.194 1.216 1.00 1.10 C ATOM 480 OG SER A 32 -6.562 9.128 0.298 1.00 1.84 O ATOM 0 H SER A 32 -3.582 9.643 0.183 1.00 0.87 H new ATOM 0 HA SER A 32 -4.111 7.177 1.561 1.00 0.85 H new ATOM 0 HB2 SER A 32 -6.595 7.269 1.186 1.00 1.10 H new ATOM 0 HB3 SER A 32 -6.097 8.585 2.231 1.00 1.10 H new ATOM 0 HG SER A 32 -7.500 9.302 0.523 1.00 1.84 H new ATOM 486 N SER A 33 -3.457 7.599 -1.329 1.00 0.84 N ATOM 487 CA SER A 33 -3.248 7.045 -2.679 1.00 0.85 C ATOM 488 C SER A 33 -1.942 6.244 -2.760 1.00 0.73 C ATOM 489 O SER A 33 -1.096 6.314 -1.866 1.00 0.69 O ATOM 490 CB SER A 33 -3.267 8.160 -3.738 1.00 0.94 C ATOM 491 OG SER A 33 -4.474 8.903 -3.716 1.00 1.09 O ATOM 0 H SER A 33 -2.751 8.287 -1.068 1.00 0.84 H new ATOM 0 HA SER A 33 -4.072 6.361 -2.885 1.00 0.85 H new ATOM 0 HB2 SER A 33 -2.426 8.833 -3.569 1.00 0.94 H new ATOM 0 HB3 SER A 33 -3.131 7.721 -4.727 1.00 0.94 H new ATOM 0 HG SER A 33 -4.441 9.601 -4.403 1.00 1.09 H new ATOM 497 N CYS A 34 -1.743 5.497 -3.848 1.00 0.70 N ATOM 498 CA CYS A 34 -0.506 4.757 -4.105 1.00 0.57 C ATOM 499 C CYS A 34 -0.097 4.796 -5.588 1.00 0.72 C ATOM 500 O CYS A 34 -0.929 4.936 -6.486 1.00 1.01 O ATOM 501 CB CYS A 34 -0.697 3.341 -3.557 1.00 0.39 C ATOM 502 SG CYS A 34 0.670 2.264 -3.971 1.00 0.40 S ATOM 0 H CYS A 34 -2.443 5.388 -4.582 1.00 0.70 H new ATOM 0 HA CYS A 34 0.333 5.227 -3.592 1.00 0.57 H new ATOM 0 HB2 CYS A 34 -0.807 3.385 -2.473 1.00 0.39 H new ATOM 0 HB3 CYS A 34 -1.621 2.921 -3.955 1.00 0.39 H new ATOM 507 N ILE A 35 1.208 4.684 -5.841 1.00 0.70 N ATOM 508 CA ILE A 35 1.815 4.612 -7.180 1.00 0.88 C ATOM 509 C ILE A 35 1.683 3.184 -7.744 1.00 0.71 C ATOM 510 O ILE A 35 1.669 3.006 -8.964 1.00 0.88 O ATOM 511 CB ILE A 35 3.276 5.141 -7.125 1.00 1.26 C ATOM 512 CG1 ILE A 35 3.279 6.628 -6.679 1.00 1.43 C ATOM 513 CG2 ILE A 35 4.023 5.018 -8.466 1.00 1.69 C ATOM 514 CD1 ILE A 35 4.666 7.217 -6.393 1.00 2.28 C ATOM 0 H ILE A 35 1.901 4.639 -5.094 1.00 0.70 H new ATOM 0 HA ILE A 35 1.283 5.259 -7.877 1.00 0.88 H new ATOM 0 HB ILE A 35 3.803 4.515 -6.405 1.00 1.26 H new ATOM 0 HG12 ILE A 35 2.800 7.225 -7.455 1.00 1.43 H new ATOM 0 HG13 ILE A 35 2.668 6.723 -5.781 1.00 1.43 H new ATOM 0 HG21 ILE A 35 5.036 5.406 -8.355 1.00 1.69 H new ATOM 0 HG22 ILE A 35 4.066 3.970 -8.764 1.00 1.69 H new ATOM 0 HG23 ILE A 35 3.497 5.591 -9.230 1.00 1.69 H new ATOM 0 HD11 ILE A 35 4.563 8.259 -6.089 1.00 2.28 H new ATOM 0 HD12 ILE A 35 5.144 6.651 -5.593 1.00 2.28 H new ATOM 0 HD13 ILE A 35 5.278 7.161 -7.293 1.00 2.28 H new ATOM 526 N THR A 36 1.487 2.166 -6.901 1.00 0.59 N ATOM 527 CA THR A 36 1.115 0.803 -7.329 1.00 0.73 C ATOM 528 C THR A 36 -0.409 0.621 -7.370 1.00 0.68 C ATOM 529 O THR A 36 -0.936 0.032 -8.318 1.00 1.00 O ATOM 530 CB THR A 36 1.717 -0.250 -6.381 1.00 1.07 C ATOM 531 OG1 THR A 36 3.070 0.027 -6.090 1.00 1.25 O ATOM 532 CG2 THR A 36 1.684 -1.662 -6.960 1.00 2.05 C ATOM 0 H THR A 36 1.582 2.260 -5.890 1.00 0.59 H new ATOM 0 HA THR A 36 1.515 0.665 -8.334 1.00 0.73 H new ATOM 0 HB THR A 36 1.097 -0.199 -5.486 1.00 1.07 H new ATOM 0 HG1 THR A 36 3.285 -0.299 -5.191 1.00 1.25 H new ATOM 0 HG21 THR A 36 2.122 -2.359 -6.245 1.00 2.05 H new ATOM 0 HG22 THR A 36 0.652 -1.949 -7.160 1.00 2.05 H new ATOM 0 HG23 THR A 36 2.255 -1.688 -7.888 1.00 2.05 H new ATOM 540 N VAL A 37 -1.109 1.141 -6.355 1.00 0.55 N ATOM 541 CA VAL A 37 -2.454 0.709 -5.927 1.00 0.66 C ATOM 542 C VAL A 37 -3.489 1.849 -5.929 1.00 0.68 C ATOM 543 O VAL A 37 -3.152 3.027 -5.827 1.00 0.69 O ATOM 544 CB VAL A 37 -2.300 0.031 -4.541 1.00 0.77 C ATOM 545 CG1 VAL A 37 -3.571 -0.111 -3.708 1.00 2.12 C ATOM 546 CG2 VAL A 37 -1.751 -1.386 -4.724 1.00 1.48 C ATOM 0 H VAL A 37 -0.744 1.904 -5.784 1.00 0.55 H new ATOM 0 HA VAL A 37 -2.858 -0.003 -6.647 1.00 0.66 H new ATOM 0 HB VAL A 37 -1.636 0.705 -3.999 1.00 0.77 H new ATOM 0 HG11 VAL A 37 -3.334 -0.599 -2.763 1.00 2.12 H new ATOM 0 HG12 VAL A 37 -3.990 0.876 -3.512 1.00 2.12 H new ATOM 0 HG13 VAL A 37 -4.299 -0.712 -4.254 1.00 2.12 H new ATOM 0 HG21 VAL A 37 -1.643 -1.863 -3.750 1.00 1.48 H new ATOM 0 HG22 VAL A 37 -2.440 -1.967 -5.338 1.00 1.48 H new ATOM 0 HG23 VAL A 37 -0.779 -1.339 -5.215 1.00 1.48 H new ATOM 556 N GLU A 38 -4.772 1.503 -6.065 1.00 0.75 N ATOM 557 CA GLU A 38 -5.919 2.420 -5.953 1.00 0.81 C ATOM 558 C GLU A 38 -6.064 3.154 -4.603 1.00 0.79 C ATOM 559 O GLU A 38 -5.650 2.680 -3.552 1.00 0.89 O ATOM 560 CB GLU A 38 -7.225 1.640 -6.180 1.00 0.99 C ATOM 561 CG GLU A 38 -7.672 1.522 -7.642 1.00 1.20 C ATOM 562 CD GLU A 38 -8.134 2.866 -8.238 1.00 2.50 C ATOM 563 OE1 GLU A 38 -9.309 3.246 -8.025 1.00 3.25 O ATOM 564 OE2 GLU A 38 -7.338 3.560 -8.916 1.00 3.81 O ATOM 0 H GLU A 38 -5.055 0.543 -6.263 1.00 0.75 H new ATOM 0 HA GLU A 38 -5.728 3.181 -6.710 1.00 0.81 H new ATOM 0 HB2 GLU A 38 -7.105 0.636 -5.772 1.00 0.99 H new ATOM 0 HB3 GLU A 38 -8.020 2.122 -5.612 1.00 0.99 H new ATOM 0 HG2 GLU A 38 -6.848 1.130 -8.238 1.00 1.20 H new ATOM 0 HG3 GLU A 38 -8.486 0.801 -7.711 1.00 1.20 H new ATOM 571 N SER A 39 -6.782 4.277 -4.639 1.00 0.87 N ATOM 572 CA SER A 39 -7.197 5.096 -3.495 1.00 0.98 C ATOM 573 C SER A 39 -8.705 4.944 -3.208 1.00 1.23 C ATOM 574 O SER A 39 -9.479 4.879 -4.173 1.00 1.53 O ATOM 575 CB SER A 39 -6.875 6.555 -3.809 1.00 1.09 C ATOM 576 OG SER A 39 -7.101 7.384 -2.688 1.00 2.67 O ATOM 0 H SER A 39 -7.111 4.665 -5.523 1.00 0.87 H new ATOM 0 HA SER A 39 -6.660 4.764 -2.607 1.00 0.98 H new ATOM 0 HB2 SER A 39 -5.835 6.640 -4.123 1.00 1.09 H new ATOM 0 HB3 SER A 39 -7.489 6.893 -4.644 1.00 1.09 H new ATOM 0 HG SER A 39 -6.433 7.190 -1.997 1.00 2.67 H new ATOM 582 N PRO A 40 -9.173 4.946 -1.941 1.00 1.20 N ATOM 583 CA PRO A 40 -8.392 5.062 -0.707 1.00 0.97 C ATOM 584 C PRO A 40 -7.705 3.750 -0.295 1.00 0.78 C ATOM 585 O PRO A 40 -8.351 2.703 -0.193 1.00 1.09 O ATOM 586 CB PRO A 40 -9.381 5.553 0.356 1.00 1.12 C ATOM 587 CG PRO A 40 -10.719 4.980 -0.107 1.00 1.47 C ATOM 588 CD PRO A 40 -10.597 5.010 -1.632 1.00 1.51 C ATOM 0 HA PRO A 40 -7.563 5.756 -0.842 1.00 0.97 H new ATOM 0 HB2 PRO A 40 -9.113 5.193 1.350 1.00 1.12 H new ATOM 0 HB3 PRO A 40 -9.407 6.641 0.407 1.00 1.12 H new ATOM 0 HG2 PRO A 40 -10.875 3.968 0.266 1.00 1.47 H new ATOM 0 HG3 PRO A 40 -11.558 5.581 0.243 1.00 1.47 H new ATOM 0 HD2 PRO A 40 -11.128 4.170 -2.079 1.00 1.51 H new ATOM 0 HD3 PRO A 40 -11.040 5.919 -2.038 1.00 1.51 H new ATOM 596 N ILE A 41 -6.411 3.840 0.018 1.00 0.57 N ATOM 597 CA ILE A 41 -5.558 2.787 0.597 1.00 0.59 C ATOM 598 C ILE A 41 -5.033 3.249 1.969 1.00 0.60 C ATOM 599 O ILE A 41 -4.768 4.437 2.177 1.00 0.76 O ATOM 600 CB ILE A 41 -4.440 2.377 -0.399 1.00 0.67 C ATOM 601 CG1 ILE A 41 -3.398 1.370 0.140 1.00 1.16 C ATOM 602 CG2 ILE A 41 -3.687 3.590 -0.974 1.00 1.44 C ATOM 603 CD1 ILE A 41 -3.985 0.014 0.547 1.00 1.64 C ATOM 0 H ILE A 41 -5.892 4.705 -0.134 1.00 0.57 H new ATOM 0 HA ILE A 41 -6.140 1.882 0.770 1.00 0.59 H new ATOM 0 HB ILE A 41 -5.002 1.868 -1.182 1.00 0.67 H new ATOM 0 HG12 ILE A 41 -2.637 1.209 -0.623 1.00 1.16 H new ATOM 0 HG13 ILE A 41 -2.897 1.810 1.002 1.00 1.16 H new ATOM 0 HG21 ILE A 41 -2.917 3.246 -1.664 1.00 1.44 H new ATOM 0 HG22 ILE A 41 -4.388 4.235 -1.504 1.00 1.44 H new ATOM 0 HG23 ILE A 41 -3.223 4.149 -0.161 1.00 1.44 H new ATOM 0 HD11 ILE A 41 -3.188 -0.632 0.914 1.00 1.64 H new ATOM 0 HD12 ILE A 41 -4.725 0.159 1.334 1.00 1.64 H new ATOM 0 HD13 ILE A 41 -4.461 -0.451 -0.317 1.00 1.64 H new ATOM 615 N SER A 42 -4.929 2.325 2.926 1.00 0.80 N ATOM 616 CA SER A 42 -4.437 2.579 4.286 1.00 0.94 C ATOM 617 C SER A 42 -2.969 2.997 4.293 1.00 0.84 C ATOM 618 O SER A 42 -2.143 2.423 3.591 1.00 0.72 O ATOM 619 CB SER A 42 -4.592 1.317 5.140 1.00 1.09 C ATOM 620 OG SER A 42 -4.176 1.545 6.477 1.00 1.30 O ATOM 0 H SER A 42 -5.192 1.351 2.774 1.00 0.80 H new ATOM 0 HA SER A 42 -5.030 3.396 4.697 1.00 0.94 H new ATOM 0 HB2 SER A 42 -5.633 0.995 5.131 1.00 1.09 H new ATOM 0 HB3 SER A 42 -4.004 0.508 4.707 1.00 1.09 H new ATOM 0 HG SER A 42 -4.288 0.723 6.999 1.00 1.30 H new ATOM 626 N GLU A 43 -2.590 3.920 5.175 1.00 0.95 N ATOM 627 CA GLU A 43 -1.198 4.362 5.311 1.00 0.91 C ATOM 628 C GLU A 43 -0.272 3.329 5.990 1.00 0.76 C ATOM 629 O GLU A 43 0.907 3.593 6.224 1.00 0.88 O ATOM 630 CB GLU A 43 -1.142 5.738 5.970 1.00 1.13 C ATOM 631 CG GLU A 43 -1.611 5.703 7.429 1.00 1.26 C ATOM 632 CD GLU A 43 -1.669 7.080 8.100 1.00 2.01 C ATOM 633 OE1 GLU A 43 -0.782 7.940 7.873 1.00 2.12 O ATOM 634 OE2 GLU A 43 -2.622 7.309 8.884 1.00 3.54 O ATOM 0 H GLU A 43 -3.235 4.383 5.815 1.00 0.95 H new ATOM 0 HA GLU A 43 -0.793 4.451 4.303 1.00 0.91 H new ATOM 0 HB2 GLU A 43 -0.121 6.117 5.928 1.00 1.13 H new ATOM 0 HB3 GLU A 43 -1.764 6.434 5.407 1.00 1.13 H new ATOM 0 HG2 GLU A 43 -2.601 5.248 7.471 1.00 1.26 H new ATOM 0 HG3 GLU A 43 -0.941 5.060 8.000 1.00 1.26 H new ATOM 641 N ASN A 44 -0.783 2.134 6.287 1.00 0.68 N ATOM 642 CA ASN A 44 0.005 0.976 6.716 1.00 0.60 C ATOM 643 C ASN A 44 -0.347 -0.350 5.996 1.00 0.69 C ATOM 644 O ASN A 44 0.247 -1.380 6.311 1.00 1.36 O ATOM 645 CB ASN A 44 -0.044 0.899 8.251 1.00 0.70 C ATOM 646 CG ASN A 44 -1.372 0.489 8.801 1.00 1.20 C ATOM 647 OD1 ASN A 44 -1.689 -0.680 8.932 1.00 2.34 O ATOM 648 ND2 ASN A 44 -2.143 1.436 9.250 1.00 1.42 N ATOM 0 H ASN A 44 -1.783 1.938 6.235 1.00 0.68 H new ATOM 0 HA ASN A 44 1.039 1.126 6.404 1.00 0.60 H new ATOM 0 HB2 ASN A 44 0.712 0.192 8.593 1.00 0.70 H new ATOM 0 HB3 ASN A 44 0.222 1.873 8.661 1.00 0.70 H new ATOM 0 HD21 ASN A 44 -3.020 1.202 9.716 1.00 1.42 H new ATOM 0 HD22 ASN A 44 -1.871 2.412 9.136 1.00 1.42 H new ATOM 655 N GLY A 45 -1.263 -0.327 5.020 1.00 0.81 N ATOM 656 CA GLY A 45 -1.875 -1.507 4.389 1.00 0.92 C ATOM 657 C GLY A 45 -1.049 -2.225 3.313 1.00 1.17 C ATOM 658 O GLY A 45 -1.540 -2.388 2.199 1.00 2.32 O ATOM 0 H GLY A 45 -1.613 0.549 4.631 1.00 0.81 H new ATOM 0 HA2 GLY A 45 -2.111 -2.227 5.173 1.00 0.92 H new ATOM 0 HA3 GLY A 45 -2.821 -1.201 3.943 1.00 0.92 H new ATOM 662 N TRP A 46 0.179 -2.644 3.645 1.00 0.70 N ATOM 663 CA TRP A 46 1.198 -3.155 2.708 1.00 0.54 C ATOM 664 C TRP A 46 0.675 -4.106 1.615 1.00 0.43 C ATOM 665 O TRP A 46 -0.027 -5.073 1.926 1.00 0.46 O ATOM 666 CB TRP A 46 2.267 -3.920 3.500 1.00 0.53 C ATOM 667 CG TRP A 46 3.397 -4.472 2.681 1.00 0.51 C ATOM 668 CD1 TRP A 46 4.365 -3.755 2.065 1.00 0.63 C ATOM 669 CD2 TRP A 46 3.616 -5.857 2.273 1.00 0.47 C ATOM 670 NE1 TRP A 46 5.174 -4.599 1.326 1.00 0.65 N ATOM 671 CE2 TRP A 46 4.757 -5.909 1.420 1.00 0.55 C ATOM 672 CE3 TRP A 46 2.936 -7.072 2.504 1.00 0.53 C ATOM 673 CZ2 TRP A 46 5.200 -7.106 0.838 1.00 0.59 C ATOM 674 CZ3 TRP A 46 3.363 -8.277 1.914 1.00 0.61 C ATOM 675 CH2 TRP A 46 4.492 -8.294 1.079 1.00 0.61 C ATOM 0 H TRP A 46 0.507 -2.638 4.611 1.00 0.70 H new ATOM 0 HA TRP A 46 1.582 -2.270 2.200 1.00 0.54 H new ATOM 0 HB2 TRP A 46 2.680 -3.255 4.258 1.00 0.53 H new ATOM 0 HB3 TRP A 46 1.786 -4.744 4.027 1.00 0.53 H new ATOM 0 HD1 TRP A 46 4.488 -2.685 2.139 1.00 0.63 H new ATOM 0 HE1 TRP A 46 5.978 -4.290 0.780 1.00 0.65 H new ATOM 0 HE3 TRP A 46 2.069 -7.078 3.148 1.00 0.53 H new ATOM 0 HZ2 TRP A 46 6.078 -7.114 0.210 1.00 0.59 H new ATOM 0 HZ3 TRP A 46 2.820 -9.191 2.104 1.00 0.61 H new ATOM 0 HH2 TRP A 46 4.815 -9.219 0.623 1.00 0.61 H new ATOM 686 N CYS A 47 1.114 -3.900 0.364 1.00 0.48 N ATOM 687 CA CYS A 47 0.847 -4.771 -0.782 1.00 0.43 C ATOM 688 C CYS A 47 2.079 -5.550 -1.261 1.00 0.39 C ATOM 689 O CYS A 47 3.227 -5.126 -1.131 1.00 0.42 O ATOM 690 CB CYS A 47 0.200 -3.959 -1.910 1.00 0.43 C ATOM 691 SG CYS A 47 1.434 -3.171 -2.956 1.00 0.38 S ATOM 0 H CYS A 47 1.685 -3.092 0.118 1.00 0.48 H new ATOM 0 HA CYS A 47 0.146 -5.538 -0.452 1.00 0.43 H new ATOM 0 HB2 CYS A 47 -0.426 -4.613 -2.516 1.00 0.43 H new ATOM 0 HB3 CYS A 47 -0.453 -3.199 -1.482 1.00 0.43 H new ATOM 696 N ARG A 48 1.831 -6.705 -1.882 1.00 0.43 N ATOM 697 CA ARG A 48 2.870 -7.577 -2.441 1.00 0.55 C ATOM 698 C ARG A 48 3.501 -6.997 -3.707 1.00 0.58 C ATOM 699 O ARG A 48 4.642 -7.340 -4.011 1.00 0.80 O ATOM 700 CB ARG A 48 2.270 -8.973 -2.703 1.00 0.69 C ATOM 701 CG ARG A 48 3.160 -10.117 -2.203 1.00 1.33 C ATOM 702 CD ARG A 48 4.498 -10.262 -2.943 1.00 2.80 C ATOM 703 NE ARG A 48 5.163 -11.536 -2.609 1.00 3.09 N ATOM 704 CZ ARG A 48 6.241 -12.042 -3.180 1.00 4.13 C ATOM 705 NH1 ARG A 48 6.929 -11.431 -4.096 1.00 5.27 N ATOM 706 NH2 ARG A 48 6.668 -13.221 -2.848 1.00 4.51 N ATOM 0 H ARG A 48 0.887 -7.068 -2.014 1.00 0.43 H new ATOM 0 HA ARG A 48 3.677 -7.658 -1.713 1.00 0.55 H new ATOM 0 HB2 ARG A 48 1.297 -9.040 -2.217 1.00 0.69 H new ATOM 0 HB3 ARG A 48 2.101 -9.094 -3.773 1.00 0.69 H new ATOM 0 HG2 ARG A 48 3.362 -9.965 -1.143 1.00 1.33 H new ATOM 0 HG3 ARG A 48 2.609 -11.053 -2.291 1.00 1.33 H new ATOM 0 HD2 ARG A 48 4.328 -10.210 -4.018 1.00 2.80 H new ATOM 0 HD3 ARG A 48 5.152 -9.429 -2.683 1.00 2.80 H new ATOM 0 HE ARG A 48 4.746 -12.084 -1.857 1.00 3.09 H new ATOM 0 HH11 ARG A 48 6.645 -10.504 -4.414 1.00 5.27 H new ATOM 0 HH12 ARG A 48 7.753 -11.878 -4.497 1.00 5.27 H new ATOM 0 HH21 ARG A 48 6.170 -13.763 -2.142 1.00 4.51 H new ATOM 0 HH22 ARG A 48 7.501 -13.606 -3.293 1.00 4.51 H new ATOM 720 N LEU A 49 2.797 -6.134 -4.445 1.00 0.67 N ATOM 721 CA LEU A 49 3.302 -5.547 -5.695 1.00 0.80 C ATOM 722 C LEU A 49 4.138 -4.276 -5.505 1.00 0.87 C ATOM 723 O LEU A 49 4.612 -3.717 -6.500 1.00 1.15 O ATOM 724 CB LEU A 49 2.176 -5.375 -6.732 1.00 1.07 C ATOM 725 CG LEU A 49 1.522 -6.679 -7.227 1.00 2.01 C ATOM 726 CD1 LEU A 49 0.582 -6.346 -8.388 1.00 2.63 C ATOM 727 CD2 LEU A 49 2.519 -7.725 -7.728 1.00 2.98 C ATOM 0 H LEU A 49 1.859 -5.821 -4.194 1.00 0.67 H new ATOM 0 HA LEU A 49 4.010 -6.271 -6.098 1.00 0.80 H new ATOM 0 HB2 LEU A 49 1.401 -4.743 -6.299 1.00 1.07 H new ATOM 0 HB3 LEU A 49 2.578 -4.842 -7.593 1.00 1.07 H new ATOM 0 HG LEU A 49 1.003 -7.106 -6.369 1.00 2.01 H new ATOM 0 HD11 LEU A 49 0.111 -7.261 -8.749 1.00 2.63 H new ATOM 0 HD12 LEU A 49 -0.187 -5.653 -8.046 1.00 2.63 H new ATOM 0 HD13 LEU A 49 1.151 -5.887 -9.197 1.00 2.63 H new ATOM 0 HD21 LEU A 49 1.980 -8.613 -8.059 1.00 2.98 H new ATOM 0 HD22 LEU A 49 3.088 -7.315 -8.562 1.00 2.98 H new ATOM 0 HD23 LEU A 49 3.200 -7.994 -6.921 1.00 2.98 H new ATOM 739 N TYR A 50 4.370 -3.845 -4.263 1.00 0.79 N ATOM 740 CA TYR A 50 5.278 -2.751 -3.923 1.00 0.90 C ATOM 741 C TYR A 50 6.695 -2.918 -4.524 1.00 1.23 C ATOM 742 O TYR A 50 7.157 -4.022 -4.839 1.00 1.80 O ATOM 743 CB TYR A 50 5.325 -2.584 -2.396 1.00 1.17 C ATOM 744 CG TYR A 50 6.446 -3.347 -1.714 1.00 1.30 C ATOM 745 CD1 TYR A 50 6.486 -4.755 -1.761 1.00 2.66 C ATOM 746 CD2 TYR A 50 7.500 -2.636 -1.113 1.00 1.91 C ATOM 747 CE1 TYR A 50 7.592 -5.448 -1.234 1.00 3.26 C ATOM 748 CE2 TYR A 50 8.586 -3.327 -0.550 1.00 2.47 C ATOM 749 CZ TYR A 50 8.640 -4.733 -0.621 1.00 2.77 C ATOM 750 OH TYR A 50 9.698 -5.390 -0.088 1.00 3.61 O ATOM 0 H TYR A 50 3.920 -4.259 -3.447 1.00 0.79 H new ATOM 0 HA TYR A 50 4.883 -1.842 -4.376 1.00 0.90 H new ATOM 0 HB2 TYR A 50 5.429 -1.524 -2.162 1.00 1.17 H new ATOM 0 HB3 TYR A 50 4.373 -2.911 -1.978 1.00 1.17 H new ATOM 0 HD1 TYR A 50 5.667 -5.303 -2.202 1.00 2.66 H new ATOM 0 HD2 TYR A 50 7.475 -1.557 -1.084 1.00 1.91 H new ATOM 0 HE1 TYR A 50 7.637 -6.525 -1.299 1.00 3.26 H new ATOM 0 HE2 TYR A 50 9.380 -2.780 -0.063 1.00 2.47 H new ATOM 0 HH TYR A 50 10.495 -4.822 -0.139 1.00 3.61 H new ATOM 760 N ALA A 51 7.395 -1.795 -4.698 1.00 1.38 N ATOM 761 CA ALA A 51 8.642 -1.760 -5.455 1.00 2.02 C ATOM 762 C ALA A 51 9.830 -2.389 -4.697 1.00 2.42 C ATOM 763 O ALA A 51 10.141 -2.009 -3.564 1.00 2.45 O ATOM 764 CB ALA A 51 8.912 -0.320 -5.909 1.00 2.34 C ATOM 0 H ALA A 51 7.113 -0.891 -4.319 1.00 1.38 H new ATOM 0 HA ALA A 51 8.529 -2.388 -6.339 1.00 2.02 H new ATOM 0 HB1 ALA A 51 9.843 -0.286 -6.476 1.00 2.34 H new ATOM 0 HB2 ALA A 51 8.091 0.023 -6.539 1.00 2.34 H new ATOM 0 HB3 ALA A 51 8.995 0.327 -5.036 1.00 2.34 H new ATOM 770 N GLY A 52 10.572 -3.279 -5.368 1.00 3.47 N ATOM 771 CA GLY A 52 11.742 -4.004 -4.832 1.00 4.40 C ATOM 772 C GLY A 52 12.972 -3.153 -4.469 1.00 4.58 C ATOM 773 O GLY A 52 13.997 -3.674 -4.016 1.00 5.61 O ATOM 0 H GLY A 52 10.370 -3.527 -6.337 1.00 3.47 H new ATOM 0 HA2 GLY A 52 11.428 -4.546 -3.940 1.00 4.40 H new ATOM 0 HA3 GLY A 52 12.048 -4.749 -5.567 1.00 4.40 H new ATOM 777 N LYS A 53 12.864 -1.839 -4.667 1.00 4.16 N ATOM 778 CA LYS A 53 13.826 -0.777 -4.423 1.00 4.33 C ATOM 779 C LYS A 53 14.318 -0.771 -2.982 1.00 4.52 C ATOM 780 O LYS A 53 13.585 -1.058 -2.035 1.00 4.85 O ATOM 781 CB LYS A 53 13.177 0.578 -4.780 1.00 4.47 C ATOM 782 CG LYS A 53 13.224 0.991 -6.262 1.00 5.49 C ATOM 783 CD LYS A 53 12.903 -0.139 -7.253 1.00 6.52 C ATOM 784 CE LYS A 53 12.910 0.331 -8.707 1.00 8.03 C ATOM 785 NZ LYS A 53 12.527 -0.785 -9.601 1.00 9.67 N ATOM 0 H LYS A 53 11.998 -1.455 -5.046 1.00 4.16 H new ATOM 0 HA LYS A 53 14.699 -0.950 -5.052 1.00 4.33 H new ATOM 0 HB2 LYS A 53 12.134 0.550 -4.466 1.00 4.47 H new ATOM 0 HB3 LYS A 53 13.666 1.356 -4.193 1.00 4.47 H new ATOM 0 HG2 LYS A 53 12.518 1.807 -6.421 1.00 5.49 H new ATOM 0 HG3 LYS A 53 14.217 1.381 -6.485 1.00 5.49 H new ATOM 0 HD2 LYS A 53 13.631 -0.941 -7.131 1.00 6.52 H new ATOM 0 HD3 LYS A 53 11.925 -0.558 -7.016 1.00 6.52 H new ATOM 0 HE2 LYS A 53 12.217 1.163 -8.832 1.00 8.03 H new ATOM 0 HE3 LYS A 53 13.901 0.699 -8.974 1.00 8.03 H new ATOM 0 HZ1 LYS A 53 12.534 -0.457 -10.588 1.00 9.67 H new ATOM 0 HZ2 LYS A 53 13.204 -1.566 -9.491 1.00 9.67 H new ATOM 0 HZ3 LYS A 53 11.573 -1.117 -9.353 1.00 9.67 H new ATOM 799 N ALA A 54 15.585 -0.412 -2.887 1.00 5.07 N ATOM 800 CA ALA A 54 16.405 -0.360 -1.670 1.00 6.03 C ATOM 801 C ALA A 54 15.807 0.546 -0.586 1.00 7.04 C ATOM 802 O ALA A 54 15.624 0.077 0.563 1.00 7.93 O ATOM 803 CB ALA A 54 17.828 0.074 -2.054 1.00 6.49 C ATOM 0 H ALA A 54 16.114 -0.127 -3.711 1.00 5.07 H new ATOM 0 HA ALA A 54 16.431 -1.356 -1.228 1.00 6.03 H new ATOM 0 HB1 ALA A 54 18.449 0.117 -1.159 1.00 6.49 H new ATOM 0 HB2 ALA A 54 18.251 -0.645 -2.755 1.00 6.49 H new ATOM 0 HB3 ALA A 54 17.795 1.059 -2.520 1.00 6.49 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 1.141 1.234 -2.112 1.00 0.26 FE HETATM 811 FE2 SF4 A 101 3.475 0.329 -1.212 1.00 0.32 FE HETATM 812 FE3 SF4 A 101 1.278 0.143 0.053 1.00 0.20 FE HETATM 813 FE4 SF4 A 101 1.660 -1.446 -1.746 1.00 0.29 FE HETATM 814 S1 SF4 A 101 2.896 -1.394 0.113 1.00 0.31 S HETATM 815 S2 SF4 A 101 -0.258 -0.349 -1.349 1.00 0.27 S HETATM 816 S3 SF4 A 101 2.736 -0.052 -3.219 1.00 0.37 S HETATM 817 S4 SF4 A 101 2.265 2.115 -0.488 1.00 0.29 S