USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=14 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 42 SER OG : rot 180:sc= 0.185 USER MOD Set 1.2: A 44 ASN : amide:sc= -0.201 K(o=-0.016,f=-1.7) USER MOD Set 2.1: A 27 GLN : amide:sc= 0.595 X(o=0.55,f=0.52) USER MOD Set 2.2: A 36 THR OG1 : rot -160:sc= -0.0443 USER MOD Set 3.1: A 20 LYS NZ :NH3+ -153:sc= 0.894 (180deg=0.552) USER MOD Set 3.2: A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ -171:sc= -0.0311 (180deg=-0.231) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.011 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 1.25 (180deg=1.25) USER MOD Single : A 6 SER OG : rot 180:sc= 0.396 USER MOD Single : A 7 HIS : no HD1:sc= -0.926 K(o=-0.93,f=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ -146:sc= 1.2 (180deg=0.444) USER MOD Single : A 12 TYR OH : rot -35:sc= 0.639 USER MOD Single : A 13 GLN : amide:sc= 0.354 K(o=0.35,f=-0.26) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.787 K(o=0.79,f=-1.2) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.736 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 39 SER OG : 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 -10.473 6.773 -19.169 1.00 7.11 N ATOM 2 CA VAL A 1 -9.539 7.231 -18.111 1.00 6.02 C ATOM 3 C VAL A 1 -8.950 6.032 -17.378 1.00 5.08 C ATOM 4 O VAL A 1 -9.639 5.040 -17.147 1.00 5.19 O ATOM 5 CB VAL A 1 -10.178 8.208 -17.100 1.00 6.46 C ATOM 6 CG1 VAL A 1 -9.118 8.872 -16.205 1.00 6.06 C ATOM 7 CG2 VAL A 1 -10.936 9.350 -17.785 1.00 7.49 C ATOM 0 H1 VAL A 1 -10.751 7.582 -19.760 1.00 7.11 H new ATOM 0 H2 VAL A 1 -10.004 6.057 -19.760 1.00 7.11 H new ATOM 0 H3 VAL A 1 -11.319 6.358 -18.729 1.00 7.11 H new ATOM 0 HA VAL A 1 -8.751 7.787 -18.618 1.00 6.02 H new ATOM 0 HB VAL A 1 -10.863 7.595 -16.515 1.00 6.46 H new ATOM 0 HG11 VAL A 1 -9.606 9.552 -15.507 1.00 6.06 H new ATOM 0 HG12 VAL A 1 -8.580 8.105 -15.648 1.00 6.06 H new ATOM 0 HG13 VAL A 1 -8.416 9.430 -16.825 1.00 6.06 H new ATOM 0 HG21 VAL A 1 -11.365 10.007 -17.029 1.00 7.49 H new ATOM 0 HG22 VAL A 1 -10.249 9.918 -18.412 1.00 7.49 H new ATOM 0 HG23 VAL A 1 -11.734 8.938 -18.403 1.00 7.49 H new ATOM 19 N THR A 2 -7.681 6.129 -16.985 1.00 4.50 N ATOM 20 CA THR A 2 -6.963 5.155 -16.143 1.00 3.84 C ATOM 21 C THR A 2 -7.615 4.907 -14.770 1.00 3.72 C ATOM 22 O THR A 2 -8.338 5.754 -14.238 1.00 4.72 O ATOM 23 CB THR A 2 -5.495 5.594 -15.988 1.00 4.29 C ATOM 24 OG1 THR A 2 -4.770 4.669 -15.214 1.00 5.06 O ATOM 25 CG2 THR A 2 -5.319 6.959 -15.321 1.00 5.79 C ATOM 0 H THR A 2 -7.094 6.919 -17.252 1.00 4.50 H new ATOM 0 HA THR A 2 -7.015 4.196 -16.658 1.00 3.84 H new ATOM 0 HB THR A 2 -5.122 5.652 -17.011 1.00 4.29 H new ATOM 0 HG1 THR A 2 -3.841 4.969 -15.131 1.00 5.06 H new ATOM 0 HG21 THR A 2 -4.257 7.195 -15.249 1.00 5.79 H new ATOM 0 HG22 THR A 2 -5.821 7.722 -15.916 1.00 5.79 H new ATOM 0 HG23 THR A 2 -5.753 6.934 -14.322 1.00 5.79 H new ATOM 33 N LYS A 3 -7.326 3.740 -14.183 1.00 2.94 N ATOM 34 CA LYS A 3 -7.637 3.317 -12.811 1.00 2.66 C ATOM 35 C LYS A 3 -6.439 2.529 -12.259 1.00 2.26 C ATOM 36 O LYS A 3 -5.836 1.746 -13.006 1.00 2.21 O ATOM 37 CB LYS A 3 -8.913 2.451 -12.853 1.00 2.78 C ATOM 38 CG LYS A 3 -9.649 2.332 -11.513 1.00 2.98 C ATOM 39 CD LYS A 3 -10.368 3.636 -11.141 1.00 3.16 C ATOM 40 CE LYS A 3 -11.245 3.412 -9.901 1.00 3.49 C ATOM 41 NZ LYS A 3 -11.827 4.664 -9.370 1.00 4.14 N ATOM 0 H LYS A 3 -6.830 3.010 -14.694 1.00 2.94 H new ATOM 0 HA LYS A 3 -7.815 4.171 -12.157 1.00 2.66 H new ATOM 0 HB2 LYS A 3 -9.596 2.870 -13.592 1.00 2.78 H new ATOM 0 HB3 LYS A 3 -8.647 1.451 -13.196 1.00 2.78 H new ATOM 0 HG2 LYS A 3 -10.374 1.520 -11.567 1.00 2.98 H new ATOM 0 HG3 LYS A 3 -8.937 2.073 -10.729 1.00 2.98 H new ATOM 0 HD2 LYS A 3 -9.638 4.421 -10.944 1.00 3.16 H new ATOM 0 HD3 LYS A 3 -10.982 3.974 -11.976 1.00 3.16 H new ATOM 0 HE2 LYS A 3 -12.050 2.722 -10.152 1.00 3.49 H new ATOM 0 HE3 LYS A 3 -10.649 2.936 -9.122 1.00 3.49 H new ATOM 0 HZ1 LYS A 3 -12.408 4.450 -8.535 1.00 4.14 H new ATOM 0 HZ2 LYS A 3 -11.062 5.316 -9.102 1.00 4.14 H new ATOM 0 HZ3 LYS A 3 -12.420 5.108 -10.100 1.00 4.14 H new ATOM 55 N LYS A 4 -6.067 2.701 -10.985 1.00 2.12 N ATOM 56 CA LYS A 4 -4.937 1.961 -10.377 1.00 1.85 C ATOM 57 C LYS A 4 -5.259 0.487 -10.162 1.00 1.56 C ATOM 58 O LYS A 4 -6.412 0.063 -10.231 1.00 1.59 O ATOM 59 CB LYS A 4 -4.427 2.643 -9.092 1.00 1.92 C ATOM 60 CG LYS A 4 -3.636 3.917 -9.417 1.00 2.28 C ATOM 61 CD LYS A 4 -2.104 3.856 -9.386 1.00 2.59 C ATOM 62 CE LYS A 4 -1.583 2.953 -10.497 1.00 2.57 C ATOM 63 NZ LYS A 4 -0.251 3.370 -11.002 1.00 3.09 N ATOM 0 H LYS A 4 -6.530 3.348 -10.346 1.00 2.12 H new ATOM 0 HA LYS A 4 -4.118 1.993 -11.095 1.00 1.85 H new ATOM 0 HB2 LYS A 4 -5.271 2.890 -8.449 1.00 1.92 H new ATOM 0 HB3 LYS A 4 -3.795 1.951 -8.536 1.00 1.92 H new ATOM 0 HG2 LYS A 4 -3.934 4.247 -10.412 1.00 2.28 H new ATOM 0 HG3 LYS A 4 -3.951 4.690 -8.716 1.00 2.28 H new ATOM 0 HD2 LYS A 4 -1.692 4.859 -9.501 1.00 2.59 H new ATOM 0 HD3 LYS A 4 -1.769 3.483 -8.418 1.00 2.59 H new ATOM 0 HE2 LYS A 4 -1.522 1.929 -10.128 1.00 2.57 H new ATOM 0 HE3 LYS A 4 -2.295 2.952 -11.322 1.00 2.57 H new ATOM 0 HZ1 LYS A 4 0.053 2.721 -11.755 1.00 3.09 H new ATOM 0 HZ2 LYS A 4 -0.310 4.337 -11.381 1.00 3.09 H new ATOM 0 HZ3 LYS A 4 0.439 3.345 -10.224 1.00 3.09 H new ATOM 77 N ALA A 5 -4.210 -0.289 -9.930 1.00 1.38 N ATOM 78 CA ALA A 5 -4.332 -1.730 -9.680 1.00 1.03 C ATOM 79 C ALA A 5 -5.085 -1.993 -8.362 1.00 0.76 C ATOM 80 O ALA A 5 -4.913 -1.255 -7.391 1.00 0.87 O ATOM 81 CB ALA A 5 -2.942 -2.380 -9.687 1.00 1.09 C ATOM 0 H ALA A 5 -3.250 0.055 -9.908 1.00 1.38 H new ATOM 0 HA ALA A 5 -4.919 -2.185 -10.478 1.00 1.03 H new ATOM 0 HB1 ALA A 5 -3.040 -3.450 -9.501 1.00 1.09 H new ATOM 0 HB2 ALA A 5 -2.471 -2.222 -10.657 1.00 1.09 H new ATOM 0 HB3 ALA A 5 -2.326 -1.931 -8.908 1.00 1.09 H new ATOM 87 N SER A 6 -5.926 -3.026 -8.295 1.00 0.64 N ATOM 88 CA SER A 6 -6.678 -3.290 -7.061 1.00 0.65 C ATOM 89 C SER A 6 -5.772 -3.735 -5.906 1.00 0.57 C ATOM 90 O SER A 6 -4.757 -4.405 -6.090 1.00 0.44 O ATOM 91 CB SER A 6 -7.836 -4.269 -7.284 1.00 0.79 C ATOM 92 OG SER A 6 -7.375 -5.533 -7.713 1.00 0.92 O ATOM 0 H SER A 6 -6.103 -3.680 -9.057 1.00 0.64 H new ATOM 0 HA SER A 6 -7.119 -2.338 -6.765 1.00 0.65 H new ATOM 0 HB2 SER A 6 -8.400 -4.382 -6.358 1.00 0.79 H new ATOM 0 HB3 SER A 6 -8.521 -3.860 -8.027 1.00 0.79 H new ATOM 0 HG SER A 6 -8.139 -6.133 -7.844 1.00 0.92 H new ATOM 98 N HIS A 7 -6.186 -3.422 -4.677 1.00 0.77 N ATOM 99 CA HIS A 7 -5.607 -3.945 -3.422 1.00 0.87 C ATOM 100 C HIS A 7 -5.597 -5.487 -3.365 1.00 0.84 C ATOM 101 O HIS A 7 -4.792 -6.105 -2.669 1.00 0.97 O ATOM 102 CB HIS A 7 -6.426 -3.360 -2.257 1.00 1.21 C ATOM 103 CG HIS A 7 -7.915 -3.388 -2.508 1.00 1.68 C ATOM 104 ND1 HIS A 7 -8.707 -4.536 -2.479 1.00 2.12 N ATOM 105 CD2 HIS A 7 -8.653 -2.350 -2.999 1.00 1.96 C ATOM 106 CE1 HIS A 7 -9.913 -4.157 -2.944 1.00 2.58 C ATOM 107 NE2 HIS A 7 -9.906 -2.851 -3.266 1.00 2.46 N ATOM 0 H HIS A 7 -6.959 -2.777 -4.514 1.00 0.77 H new ATOM 0 HA HIS A 7 -4.562 -3.643 -3.359 1.00 0.87 H new ATOM 0 HB2 HIS A 7 -6.206 -3.920 -1.348 1.00 1.21 H new ATOM 0 HB3 HIS A 7 -6.112 -2.331 -2.081 1.00 1.21 H new ATOM 0 HD2 HIS A 7 -8.319 -1.334 -3.149 1.00 1.96 H new ATOM 0 HE1 HIS A 7 -10.767 -4.811 -3.044 1.00 2.58 H new ATOM 0 HE2 HIS A 7 -10.693 -2.323 -3.643 1.00 2.46 H new ATOM 115 N LYS A 8 -6.465 -6.105 -4.159 1.00 0.94 N ATOM 116 CA LYS A 8 -6.551 -7.537 -4.471 1.00 1.11 C ATOM 117 C LYS A 8 -5.410 -7.995 -5.383 1.00 0.93 C ATOM 118 O LYS A 8 -4.617 -8.846 -4.989 1.00 1.00 O ATOM 119 CB LYS A 8 -7.972 -7.796 -5.009 1.00 1.31 C ATOM 120 CG LYS A 8 -8.249 -9.204 -5.552 1.00 2.57 C ATOM 121 CD LYS A 8 -7.642 -9.453 -6.941 1.00 4.86 C ATOM 122 CE LYS A 8 -8.624 -10.176 -7.865 1.00 6.04 C ATOM 123 NZ LYS A 8 -7.996 -10.477 -9.169 1.00 8.05 N ATOM 0 H LYS A 8 -7.190 -5.577 -4.644 1.00 0.94 H new ATOM 0 HA LYS A 8 -6.408 -8.153 -3.583 1.00 1.11 H new ATOM 0 HB2 LYS A 8 -8.683 -7.593 -4.208 1.00 1.31 H new ATOM 0 HB3 LYS A 8 -8.173 -7.078 -5.804 1.00 1.31 H new ATOM 0 HG2 LYS A 8 -7.851 -9.940 -4.853 1.00 2.57 H new ATOM 0 HG3 LYS A 8 -9.327 -9.361 -5.601 1.00 2.57 H new ATOM 0 HD2 LYS A 8 -7.354 -8.502 -7.388 1.00 4.86 H new ATOM 0 HD3 LYS A 8 -6.733 -10.046 -6.840 1.00 4.86 H new ATOM 0 HE2 LYS A 8 -8.958 -11.101 -7.395 1.00 6.04 H new ATOM 0 HE3 LYS A 8 -9.509 -9.558 -8.017 1.00 6.04 H new ATOM 0 HZ1 LYS A 8 -8.711 -10.413 -9.922 1.00 8.05 H new ATOM 0 HZ2 LYS A 8 -7.236 -9.792 -9.354 1.00 8.05 H new ATOM 0 HZ3 LYS A 8 -7.599 -11.438 -9.150 1.00 8.05 H new ATOM 137 N ASP A 9 -5.273 -7.397 -6.563 1.00 0.84 N ATOM 138 CA ASP A 9 -4.224 -7.701 -7.546 1.00 0.91 C ATOM 139 C ASP A 9 -2.817 -7.393 -7.004 1.00 0.81 C ATOM 140 O ASP A 9 -1.844 -8.073 -7.341 1.00 1.12 O ATOM 141 CB ASP A 9 -4.483 -6.868 -8.814 1.00 0.95 C ATOM 142 CG ASP A 9 -5.257 -7.583 -9.928 1.00 1.12 C ATOM 143 OD1 ASP A 9 -5.924 -8.615 -9.696 1.00 2.10 O ATOM 144 OD2 ASP A 9 -5.201 -7.098 -11.085 1.00 2.19 O ATOM 0 H ASP A 9 -5.907 -6.662 -6.877 1.00 0.84 H new ATOM 0 HA ASP A 9 -4.260 -8.768 -7.768 1.00 0.91 H new ATOM 0 HB2 ASP A 9 -5.033 -5.971 -8.532 1.00 0.95 H new ATOM 0 HB3 ASP A 9 -3.524 -6.541 -9.215 1.00 0.95 H new ATOM 149 N ALA A 10 -2.698 -6.386 -6.141 1.00 0.52 N ATOM 150 CA ALA A 10 -1.459 -6.040 -5.460 1.00 0.52 C ATOM 151 C ALA A 10 -1.155 -6.964 -4.266 1.00 0.54 C ATOM 152 O ALA A 10 0.013 -7.234 -3.988 1.00 0.80 O ATOM 153 CB ALA A 10 -1.571 -4.574 -5.044 1.00 0.47 C ATOM 0 H ALA A 10 -3.478 -5.777 -5.893 1.00 0.52 H new ATOM 0 HA ALA A 10 -0.614 -6.181 -6.134 1.00 0.52 H new ATOM 0 HB1 ALA A 10 -0.660 -4.272 -4.528 1.00 0.47 H new ATOM 0 HB2 ALA A 10 -1.709 -3.954 -5.930 1.00 0.47 H new ATOM 0 HB3 ALA A 10 -2.424 -4.449 -4.377 1.00 0.47 H new ATOM 159 N GLY A 11 -2.176 -7.502 -3.588 1.00 0.55 N ATOM 160 CA GLY A 11 -2.020 -8.291 -2.357 1.00 0.69 C ATOM 161 C GLY A 11 -1.804 -7.427 -1.107 1.00 0.70 C ATOM 162 O GLY A 11 -0.960 -7.745 -0.271 1.00 0.87 O ATOM 0 H GLY A 11 -3.148 -7.401 -3.882 1.00 0.55 H new ATOM 0 HA2 GLY A 11 -2.907 -8.909 -2.215 1.00 0.69 H new ATOM 0 HA3 GLY A 11 -1.174 -8.969 -2.473 1.00 0.69 H new ATOM 166 N TYR A 12 -2.517 -6.303 -1.013 1.00 0.61 N ATOM 167 CA TYR A 12 -2.513 -5.370 0.119 1.00 0.65 C ATOM 168 C TYR A 12 -3.313 -5.900 1.330 1.00 0.78 C ATOM 169 O TYR A 12 -4.256 -6.688 1.176 1.00 0.98 O ATOM 170 CB TYR A 12 -3.013 -3.999 -0.375 1.00 0.73 C ATOM 171 CG TYR A 12 -3.271 -2.968 0.702 1.00 1.76 C ATOM 172 CD1 TYR A 12 -2.219 -2.150 1.146 1.00 3.66 C ATOM 173 CD2 TYR A 12 -4.561 -2.828 1.257 1.00 2.01 C ATOM 174 CE1 TYR A 12 -2.459 -1.177 2.130 1.00 4.84 C ATOM 175 CE2 TYR A 12 -4.796 -1.868 2.261 1.00 3.00 C ATOM 176 CZ TYR A 12 -3.737 -1.044 2.698 1.00 4.26 C ATOM 177 OH TYR A 12 -3.927 -0.115 3.668 1.00 5.52 O ATOM 0 H TYR A 12 -3.144 -6.003 -1.760 1.00 0.61 H new ATOM 0 HA TYR A 12 -1.494 -5.262 0.491 1.00 0.65 H new ATOM 0 HB2 TYR A 12 -2.278 -3.594 -1.071 1.00 0.73 H new ATOM 0 HB3 TYR A 12 -3.935 -4.150 -0.936 1.00 0.73 H new ATOM 0 HD1 TYR A 12 -1.229 -2.269 0.732 1.00 3.66 H new ATOM 0 HD2 TYR A 12 -5.368 -3.457 0.912 1.00 2.01 H new ATOM 0 HE1 TYR A 12 -1.658 -0.528 2.451 1.00 4.84 H new ATOM 0 HE2 TYR A 12 -5.780 -1.763 2.693 1.00 3.00 H new ATOM 0 HH TYR A 12 -3.120 -0.048 4.219 1.00 5.52 H new ATOM 187 N GLN A 13 -2.938 -5.445 2.530 1.00 0.76 N ATOM 188 CA GLN A 13 -3.457 -5.864 3.840 1.00 0.76 C ATOM 189 C GLN A 13 -3.627 -4.676 4.804 1.00 0.70 C ATOM 190 O GLN A 13 -2.975 -3.647 4.669 1.00 0.75 O ATOM 191 CB GLN A 13 -2.527 -6.918 4.477 1.00 0.73 C ATOM 192 CG GLN A 13 -1.036 -6.573 4.368 1.00 0.70 C ATOM 193 CD GLN A 13 -0.119 -7.556 5.048 1.00 0.68 C ATOM 194 OE1 GLN A 13 -0.446 -8.700 5.349 1.00 0.84 O ATOM 195 NE2 GLN A 13 1.093 -7.129 5.287 1.00 0.70 N ATOM 0 H GLN A 13 -2.218 -4.728 2.620 1.00 0.76 H new ATOM 0 HA GLN A 13 -4.441 -6.299 3.668 1.00 0.76 H new ATOM 0 HB2 GLN A 13 -2.788 -7.032 5.529 1.00 0.73 H new ATOM 0 HB3 GLN A 13 -2.704 -7.882 3.999 1.00 0.73 H new ATOM 0 HG2 GLN A 13 -0.766 -6.512 3.314 1.00 0.70 H new ATOM 0 HG3 GLN A 13 -0.872 -5.585 4.797 1.00 0.70 H new ATOM 0 HE21 GLN A 13 1.357 -6.177 5.034 1.00 0.70 H new ATOM 0 HE22 GLN A 13 1.774 -7.748 5.726 1.00 0.70 H new ATOM 204 N GLU A 14 -4.455 -4.851 5.835 1.00 0.76 N ATOM 205 CA GLU A 14 -4.765 -3.832 6.854 1.00 0.75 C ATOM 206 C GLU A 14 -3.640 -3.521 7.860 1.00 0.64 C ATOM 207 O GLU A 14 -3.827 -2.686 8.752 1.00 0.73 O ATOM 208 CB GLU A 14 -6.019 -4.273 7.620 1.00 0.93 C ATOM 209 CG GLU A 14 -5.779 -5.512 8.497 1.00 1.04 C ATOM 210 CD GLU A 14 -6.969 -5.766 9.413 1.00 1.27 C ATOM 211 OE1 GLU A 14 -6.920 -5.316 10.586 1.00 2.28 O ATOM 212 OE2 GLU A 14 -7.961 -6.387 8.964 1.00 2.21 O ATOM 0 H GLU A 14 -4.946 -5.731 5.994 1.00 0.76 H new ATOM 0 HA GLU A 14 -4.912 -2.903 6.303 1.00 0.75 H new ATOM 0 HB2 GLU A 14 -6.363 -3.451 8.248 1.00 0.93 H new ATOM 0 HB3 GLU A 14 -6.817 -4.487 6.909 1.00 0.93 H new ATOM 0 HG2 GLU A 14 -5.609 -6.383 7.864 1.00 1.04 H new ATOM 0 HG3 GLU A 14 -4.878 -5.371 9.094 1.00 1.04 H new ATOM 219 N SER A 15 -2.514 -4.235 7.797 1.00 0.58 N ATOM 220 CA SER A 15 -1.378 -4.018 8.709 1.00 0.57 C ATOM 221 C SER A 15 -0.021 -4.442 8.118 1.00 0.68 C ATOM 222 O SER A 15 0.005 -5.425 7.380 1.00 1.10 O ATOM 223 CB SER A 15 -1.605 -4.688 10.074 1.00 0.84 C ATOM 224 OG SER A 15 -2.386 -5.871 10.034 1.00 1.29 O ATOM 0 H SER A 15 -2.360 -4.979 7.116 1.00 0.58 H new ATOM 0 HA SER A 15 -1.331 -2.939 8.854 1.00 0.57 H new ATOM 0 HB2 SER A 15 -0.635 -4.924 10.513 1.00 0.84 H new ATOM 0 HB3 SER A 15 -2.089 -3.972 10.738 1.00 0.84 H new ATOM 0 HG SER A 15 -2.480 -6.232 10.940 1.00 1.29 H new ATOM 230 N PRO A 16 1.096 -3.748 8.445 1.00 0.45 N ATOM 231 CA PRO A 16 2.419 -3.927 7.826 1.00 0.41 C ATOM 232 C PRO A 16 2.974 -5.360 7.750 1.00 0.37 C ATOM 233 O PRO A 16 2.706 -6.212 8.601 1.00 0.47 O ATOM 234 CB PRO A 16 3.388 -3.049 8.622 1.00 0.35 C ATOM 235 CG PRO A 16 2.511 -1.982 9.263 1.00 0.37 C ATOM 236 CD PRO A 16 1.133 -2.625 9.376 1.00 0.38 C ATOM 0 HA PRO A 16 2.308 -3.649 6.778 1.00 0.41 H new ATOM 0 HB2 PRO A 16 3.919 -3.630 9.376 1.00 0.35 H new ATOM 0 HB3 PRO A 16 4.142 -2.604 7.973 1.00 0.35 H new ATOM 0 HG2 PRO A 16 2.893 -1.692 10.242 1.00 0.37 H new ATOM 0 HG3 PRO A 16 2.477 -1.079 8.653 1.00 0.37 H new ATOM 0 HD2 PRO A 16 0.951 -2.966 10.395 1.00 0.38 H new ATOM 0 HD3 PRO A 16 0.352 -1.903 9.137 1.00 0.38 H new ATOM 244 N ASN A 17 3.857 -5.577 6.770 1.00 0.36 N ATOM 245 CA ASN A 17 4.746 -6.734 6.659 1.00 0.39 C ATOM 246 C ASN A 17 6.087 -6.405 7.340 1.00 0.43 C ATOM 247 O ASN A 17 7.059 -6.023 6.689 1.00 0.48 O ATOM 248 CB ASN A 17 4.861 -7.117 5.170 1.00 0.53 C ATOM 249 CG ASN A 17 5.867 -8.221 4.864 1.00 0.77 C ATOM 250 OD1 ASN A 17 6.395 -8.907 5.734 1.00 0.87 O ATOM 251 ND2 ASN A 17 6.153 -8.429 3.602 1.00 0.98 N ATOM 0 H ASN A 17 3.975 -4.920 5.999 1.00 0.36 H new ATOM 0 HA ASN A 17 4.355 -7.609 7.177 1.00 0.39 H new ATOM 0 HB2 ASN A 17 3.880 -7.432 4.815 1.00 0.53 H new ATOM 0 HB3 ASN A 17 5.136 -6.228 4.602 1.00 0.53 H new ATOM 0 HD21 ASN A 17 6.814 -9.161 3.343 1.00 0.98 H new ATOM 0 HD22 ASN A 17 5.714 -7.859 2.879 1.00 0.98 H new ATOM 258 N GLY A 18 6.116 -6.507 8.674 1.00 0.65 N ATOM 259 CA GLY A 18 7.333 -6.358 9.478 1.00 0.79 C ATOM 260 C GLY A 18 8.011 -4.994 9.322 1.00 0.70 C ATOM 261 O GLY A 18 7.526 -3.984 9.843 1.00 0.84 O ATOM 0 H GLY A 18 5.284 -6.698 9.232 1.00 0.65 H new ATOM 0 HA2 GLY A 18 7.085 -6.513 10.528 1.00 0.79 H new ATOM 0 HA3 GLY A 18 8.040 -7.139 9.199 1.00 0.79 H new ATOM 265 N ALA A 19 9.136 -4.964 8.606 1.00 0.66 N ATOM 266 CA ALA A 19 9.888 -3.743 8.310 1.00 0.73 C ATOM 267 C ALA A 19 9.321 -2.917 7.134 1.00 0.66 C ATOM 268 O ALA A 19 9.762 -1.781 6.937 1.00 0.91 O ATOM 269 CB ALA A 19 11.349 -4.128 8.067 1.00 0.94 C ATOM 0 H ALA A 19 9.558 -5.803 8.208 1.00 0.66 H new ATOM 0 HA ALA A 19 9.799 -3.082 9.172 1.00 0.73 H new ATOM 0 HB1 ALA A 19 11.929 -3.232 7.844 1.00 0.94 H new ATOM 0 HB2 ALA A 19 11.752 -4.609 8.959 1.00 0.94 H new ATOM 0 HB3 ALA A 19 11.408 -4.817 7.225 1.00 0.94 H new ATOM 275 N LYS A 20 8.364 -3.452 6.353 1.00 0.46 N ATOM 276 CA LYS A 20 7.739 -2.755 5.217 1.00 0.46 C ATOM 277 C LYS A 20 6.262 -2.440 5.473 1.00 0.33 C ATOM 278 O LYS A 20 5.477 -3.299 5.879 1.00 0.27 O ATOM 279 CB LYS A 20 7.893 -3.537 3.896 1.00 0.57 C ATOM 280 CG LYS A 20 9.314 -4.061 3.620 1.00 0.71 C ATOM 281 CD LYS A 20 9.417 -5.566 3.905 1.00 0.74 C ATOM 282 CE LYS A 20 10.864 -6.028 4.121 1.00 1.16 C ATOM 283 NZ LYS A 20 11.684 -5.939 2.890 1.00 2.14 N ATOM 0 H LYS A 20 7.999 -4.394 6.497 1.00 0.46 H new ATOM 0 HA LYS A 20 8.275 -1.811 5.116 1.00 0.46 H new ATOM 0 HB2 LYS A 20 7.205 -4.382 3.908 1.00 0.57 H new ATOM 0 HB3 LYS A 20 7.592 -2.892 3.071 1.00 0.57 H new ATOM 0 HG2 LYS A 20 9.581 -3.866 2.581 1.00 0.71 H new ATOM 0 HG3 LYS A 20 10.030 -3.521 4.240 1.00 0.71 H new ATOM 0 HD2 LYS A 20 8.827 -5.806 4.790 1.00 0.74 H new ATOM 0 HD3 LYS A 20 8.983 -6.120 3.073 1.00 0.74 H new ATOM 0 HE2 LYS A 20 11.322 -5.421 4.902 1.00 1.16 H new ATOM 0 HE3 LYS A 20 10.863 -7.058 4.478 1.00 1.16 H new ATOM 0 HZ1 LYS A 20 12.450 -6.641 2.932 1.00 2.14 H new ATOM 0 HZ2 LYS A 20 11.086 -6.128 2.060 1.00 2.14 H new ATOM 0 HZ3 LYS A 20 12.092 -4.986 2.813 1.00 2.14 H new ATOM 297 N ARG A 21 5.864 -1.217 5.133 1.00 0.37 N ATOM 298 CA ARG A 21 4.480 -0.731 5.031 1.00 0.31 C ATOM 299 C ARG A 21 4.353 0.124 3.765 1.00 0.38 C ATOM 300 O ARG A 21 5.357 0.475 3.153 1.00 0.56 O ATOM 301 CB ARG A 21 4.101 0.023 6.329 1.00 0.40 C ATOM 302 CG ARG A 21 4.392 1.533 6.288 1.00 0.45 C ATOM 303 CD ARG A 21 4.079 2.251 7.604 1.00 0.59 C ATOM 304 NE ARG A 21 3.986 3.703 7.369 1.00 0.88 N ATOM 305 CZ ARG A 21 4.818 4.647 7.774 1.00 1.44 C ATOM 306 NH1 ARG A 21 5.880 4.441 8.497 1.00 1.81 N ATOM 307 NH2 ARG A 21 4.636 5.884 7.438 1.00 1.86 N ATOM 0 H ARG A 21 6.539 -0.487 4.905 1.00 0.37 H new ATOM 0 HA ARG A 21 3.772 -1.555 4.937 1.00 0.31 H new ATOM 0 HB2 ARG A 21 3.039 -0.126 6.526 1.00 0.40 H new ATOM 0 HB3 ARG A 21 4.645 -0.418 7.164 1.00 0.40 H new ATOM 0 HG2 ARG A 21 5.442 1.686 6.041 1.00 0.45 H new ATOM 0 HG3 ARG A 21 3.807 1.986 5.488 1.00 0.45 H new ATOM 0 HD2 ARG A 21 3.142 1.879 8.018 1.00 0.59 H new ATOM 0 HD3 ARG A 21 4.857 2.041 8.338 1.00 0.59 H new ATOM 0 HE ARG A 21 3.181 4.018 6.828 1.00 0.88 H new ATOM 0 HH11 ARG A 21 6.120 3.495 8.792 1.00 1.81 H new ATOM 0 HH12 ARG A 21 6.472 5.226 8.769 1.00 1.81 H new ATOM 0 HH21 ARG A 21 3.842 6.142 6.853 1.00 1.86 H new ATOM 0 HH22 ARG A 21 5.287 6.601 7.759 1.00 1.86 H new ATOM 321 N CYS A 22 3.148 0.555 3.417 1.00 0.36 N ATOM 322 CA CYS A 22 2.895 1.435 2.279 1.00 0.56 C ATOM 323 C CYS A 22 3.745 2.730 2.253 1.00 0.90 C ATOM 324 O CYS A 22 4.410 3.025 1.261 1.00 1.56 O ATOM 325 CB CYS A 22 1.384 1.664 2.296 1.00 0.49 C ATOM 326 SG CYS A 22 0.731 0.043 1.881 1.00 0.55 S ATOM 0 H CYS A 22 2.302 0.299 3.926 1.00 0.36 H new ATOM 0 HA CYS A 22 3.217 0.973 1.346 1.00 0.56 H new ATOM 0 HB2 CYS A 22 1.037 2.002 3.273 1.00 0.49 H new ATOM 0 HB3 CYS A 22 1.081 2.420 1.571 1.00 0.49 H new ATOM 331 N GLY A 23 3.843 3.450 3.371 1.00 1.00 N ATOM 332 CA GLY A 23 4.742 4.602 3.535 1.00 1.37 C ATOM 333 C GLY A 23 6.247 4.326 3.345 1.00 1.91 C ATOM 334 O GLY A 23 6.980 5.236 2.968 1.00 2.62 O ATOM 0 H GLY A 23 3.292 3.249 4.205 1.00 1.00 H new ATOM 0 HA2 GLY A 23 4.443 5.373 2.825 1.00 1.37 H new ATOM 0 HA3 GLY A 23 4.593 5.013 4.533 1.00 1.37 H new ATOM 338 N THR A 24 6.728 3.094 3.556 1.00 1.95 N ATOM 339 CA THR A 24 8.164 2.723 3.468 1.00 2.71 C ATOM 340 C THR A 24 8.517 1.906 2.218 1.00 2.59 C ATOM 341 O THR A 24 9.660 1.940 1.763 1.00 3.33 O ATOM 342 CB THR A 24 8.632 2.021 4.750 1.00 3.38 C ATOM 343 OG1 THR A 24 7.784 0.939 5.048 1.00 3.88 O ATOM 344 CG2 THR A 24 8.597 2.982 5.940 1.00 3.56 C ATOM 0 H THR A 24 6.127 2.306 3.798 1.00 1.95 H new ATOM 0 HA THR A 24 8.711 3.661 3.367 1.00 2.71 H new ATOM 0 HB THR A 24 9.652 1.674 4.581 1.00 3.38 H new ATOM 0 HG1 THR A 24 8.093 0.497 5.867 1.00 3.88 H new ATOM 0 HG21 THR A 24 8.933 2.462 6.837 1.00 3.56 H new ATOM 0 HG22 THR A 24 9.255 3.829 5.743 1.00 3.56 H new ATOM 0 HG23 THR A 24 7.578 3.341 6.088 1.00 3.56 H new ATOM 352 N CYS A 25 7.510 1.308 1.570 1.00 1.85 N ATOM 353 CA CYS A 25 7.424 1.119 0.114 1.00 1.21 C ATOM 354 C CYS A 25 7.521 2.459 -0.639 1.00 0.92 C ATOM 355 O CYS A 25 8.090 2.548 -1.728 1.00 1.98 O ATOM 356 CB CYS A 25 6.062 0.460 -0.157 1.00 1.31 C ATOM 357 SG CYS A 25 5.537 0.576 -1.875 1.00 0.80 S ATOM 0 H CYS A 25 6.702 0.928 2.062 1.00 1.85 H new ATOM 0 HA CYS A 25 8.251 0.502 -0.237 1.00 1.21 H new ATOM 0 HB2 CYS A 25 6.112 -0.591 0.129 1.00 1.31 H new ATOM 0 HB3 CYS A 25 5.309 0.927 0.477 1.00 1.31 H new ATOM 362 N ARG A 26 7.003 3.526 -0.018 1.00 1.99 N ATOM 363 CA ARG A 26 6.957 4.911 -0.516 1.00 2.96 C ATOM 364 C ARG A 26 6.082 5.116 -1.753 1.00 2.33 C ATOM 365 O ARG A 26 5.956 6.256 -2.204 1.00 3.02 O ATOM 366 CB ARG A 26 8.365 5.486 -0.750 1.00 4.03 C ATOM 367 CG ARG A 26 9.458 5.055 0.236 1.00 4.50 C ATOM 368 CD ARG A 26 10.790 5.711 -0.142 1.00 4.82 C ATOM 369 NE ARG A 26 10.790 7.162 0.119 1.00 6.07 N ATOM 370 CZ ARG A 26 11.420 7.834 1.061 1.00 7.20 C ATOM 371 NH1 ARG A 26 12.181 7.292 1.964 1.00 7.54 N ATOM 372 NH2 ARG A 26 11.279 9.118 1.113 1.00 8.37 N ATOM 0 H ARG A 26 6.577 3.442 0.905 1.00 1.99 H new ATOM 0 HA ARG A 26 6.475 5.469 0.287 1.00 2.96 H new ATOM 0 HB2 ARG A 26 8.684 5.207 -1.754 1.00 4.03 H new ATOM 0 HB3 ARG A 26 8.296 6.574 -0.728 1.00 4.03 H new ATOM 0 HG2 ARG A 26 9.178 5.339 1.250 1.00 4.50 H new ATOM 0 HG3 ARG A 26 9.561 3.970 0.226 1.00 4.50 H new ATOM 0 HD2 ARG A 26 11.597 5.242 0.421 1.00 4.82 H new ATOM 0 HD3 ARG A 26 10.994 5.533 -1.198 1.00 4.82 H new ATOM 0 HE ARG A 26 10.224 7.723 -0.518 1.00 6.07 H new ATOM 0 HH11 ARG A 26 12.322 6.282 1.973 1.00 7.54 H new ATOM 0 HH12 ARG A 26 12.638 7.877 2.664 1.00 7.54 H new ATOM 0 HH21 ARG A 26 10.688 9.594 0.432 1.00 8.37 H new ATOM 0 HH22 ARG A 26 11.759 9.655 1.835 1.00 8.37 H new ATOM 386 N GLN A 27 5.457 4.062 -2.287 1.00 1.24 N ATOM 387 CA GLN A 27 4.421 4.189 -3.315 1.00 1.18 C ATOM 388 C GLN A 27 3.122 4.749 -2.714 1.00 1.29 C ATOM 389 O GLN A 27 2.330 5.318 -3.459 1.00 2.00 O ATOM 390 CB GLN A 27 4.202 2.861 -4.067 1.00 1.48 C ATOM 391 CG GLN A 27 5.498 2.386 -4.751 1.00 1.94 C ATOM 392 CD GLN A 27 5.374 1.141 -5.631 1.00 3.30 C ATOM 393 OE1 GLN A 27 5.987 1.033 -6.683 1.00 3.69 O ATOM 394 NE2 GLN A 27 4.618 0.133 -5.254 1.00 4.85 N ATOM 0 H GLN A 27 5.655 3.098 -2.019 1.00 1.24 H new ATOM 0 HA GLN A 27 4.766 4.907 -4.059 1.00 1.18 H new ATOM 0 HB2 GLN A 27 3.856 2.098 -3.370 1.00 1.48 H new ATOM 0 HB3 GLN A 27 3.419 2.989 -4.815 1.00 1.48 H new ATOM 0 HG2 GLN A 27 5.883 3.202 -5.363 1.00 1.94 H new ATOM 0 HG3 GLN A 27 6.242 2.188 -3.979 1.00 1.94 H new ATOM 0 HE21 GLN A 27 4.092 0.188 -4.382 1.00 4.85 H new ATOM 0 HE22 GLN A 27 4.558 -0.704 -5.834 1.00 4.85 H new ATOM 403 N PHE A 28 2.930 4.697 -1.388 1.00 1.11 N ATOM 404 CA PHE A 28 1.879 5.462 -0.712 1.00 1.00 C ATOM 405 C PHE A 28 1.972 6.942 -1.085 1.00 0.88 C ATOM 406 O PHE A 28 3.042 7.553 -1.013 1.00 1.31 O ATOM 407 CB PHE A 28 1.972 5.316 0.807 1.00 1.07 C ATOM 408 CG PHE A 28 0.983 6.194 1.554 1.00 0.91 C ATOM 409 CD1 PHE A 28 -0.400 5.994 1.387 1.00 1.86 C ATOM 410 CD2 PHE A 28 1.441 7.241 2.377 1.00 1.79 C ATOM 411 CE1 PHE A 28 -1.322 6.836 2.035 1.00 1.79 C ATOM 412 CE2 PHE A 28 0.519 8.077 3.031 1.00 1.98 C ATOM 413 CZ PHE A 28 -0.861 7.878 2.858 1.00 1.14 C ATOM 0 H PHE A 28 3.496 4.127 -0.760 1.00 1.11 H new ATOM 0 HA PHE A 28 0.920 5.062 -1.041 1.00 1.00 H new ATOM 0 HB2 PHE A 28 1.799 4.274 1.077 1.00 1.07 H new ATOM 0 HB3 PHE A 28 2.983 5.565 1.128 1.00 1.07 H new ATOM 0 HD1 PHE A 28 -0.755 5.191 0.759 1.00 1.86 H new ATOM 0 HD2 PHE A 28 2.501 7.402 2.506 1.00 1.79 H new ATOM 0 HE1 PHE A 28 -2.382 6.682 1.900 1.00 1.79 H new ATOM 0 HE2 PHE A 28 0.872 8.874 3.668 1.00 1.98 H new ATOM 0 HZ PHE A 28 -1.567 8.525 3.357 1.00 1.14 H new ATOM 423 N ARG A 29 0.834 7.504 -1.478 1.00 0.52 N ATOM 424 CA ARG A 29 0.718 8.776 -2.179 1.00 0.46 C ATOM 425 C ARG A 29 -0.310 9.634 -1.422 1.00 0.61 C ATOM 426 O ARG A 29 -1.512 9.423 -1.588 1.00 0.80 O ATOM 427 CB ARG A 29 0.370 8.417 -3.639 1.00 0.62 C ATOM 428 CG ARG A 29 0.308 9.584 -4.623 1.00 1.05 C ATOM 429 CD ARG A 29 1.627 10.361 -4.627 1.00 1.20 C ATOM 430 NE ARG A 29 1.688 11.346 -5.720 1.00 1.81 N ATOM 431 CZ ARG A 29 2.457 12.417 -5.764 1.00 2.09 C ATOM 432 NH1 ARG A 29 3.250 12.761 -4.799 1.00 2.16 N ATOM 433 NH2 ARG A 29 2.458 13.181 -6.808 1.00 2.77 N ATOM 0 H ARG A 29 -0.071 7.066 -1.309 1.00 0.52 H new ATOM 0 HA ARG A 29 1.622 9.384 -2.209 1.00 0.46 H new ATOM 0 HB2 ARG A 29 1.108 7.702 -4.001 1.00 0.62 H new ATOM 0 HB3 ARG A 29 -0.595 7.910 -3.647 1.00 0.62 H new ATOM 0 HG2 ARG A 29 0.098 9.210 -5.625 1.00 1.05 H new ATOM 0 HG3 ARG A 29 -0.511 10.250 -4.353 1.00 1.05 H new ATOM 0 HD2 ARG A 29 1.749 10.872 -3.672 1.00 1.20 H new ATOM 0 HD3 ARG A 29 2.458 9.662 -4.723 1.00 1.20 H new ATOM 0 HE ARG A 29 1.077 11.185 -6.520 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.301 12.193 -3.953 1.00 2.16 H new ATOM 0 HH12 ARG A 29 3.824 13.600 -4.885 1.00 2.16 H new ATOM 0 HH21 ARG A 29 1.861 12.957 -7.604 1.00 2.77 H new ATOM 0 HH22 ARG A 29 3.055 14.007 -6.835 1.00 2.77 H new ATOM 447 N PRO A 30 0.129 10.535 -0.519 1.00 0.65 N ATOM 448 CA PRO A 30 -0.769 11.196 0.429 1.00 0.77 C ATOM 449 C PRO A 30 -1.897 12.009 -0.234 1.00 0.86 C ATOM 450 O PRO A 30 -1.684 12.579 -1.313 1.00 0.89 O ATOM 451 CB PRO A 30 0.127 12.080 1.304 1.00 0.88 C ATOM 452 CG PRO A 30 1.458 11.334 1.288 1.00 1.01 C ATOM 453 CD PRO A 30 1.514 10.792 -0.138 1.00 0.67 C ATOM 0 HA PRO A 30 -1.304 10.446 1.012 1.00 0.77 H new ATOM 0 HB2 PRO A 30 0.223 13.087 0.897 1.00 0.88 H new ATOM 0 HB3 PRO A 30 -0.268 12.181 2.315 1.00 0.88 H new ATOM 0 HG2 PRO A 30 2.297 11.996 1.504 1.00 1.01 H new ATOM 0 HG3 PRO A 30 1.484 10.534 2.028 1.00 1.01 H new ATOM 0 HD2 PRO A 30 1.978 11.512 -0.812 1.00 0.67 H new ATOM 0 HD3 PRO A 30 2.109 9.880 -0.187 1.00 0.67 H new ATOM 461 N PRO A 31 -3.081 12.115 0.406 1.00 0.96 N ATOM 462 CA PRO A 31 -3.413 11.596 1.740 1.00 1.01 C ATOM 463 C PRO A 31 -3.942 10.148 1.755 1.00 0.99 C ATOM 464 O PRO A 31 -3.915 9.515 2.809 1.00 1.06 O ATOM 465 CB PRO A 31 -4.485 12.561 2.259 1.00 1.19 C ATOM 466 CG PRO A 31 -5.257 12.918 0.991 1.00 1.21 C ATOM 467 CD PRO A 31 -4.156 12.973 -0.069 1.00 1.11 C ATOM 0 HA PRO A 31 -2.515 11.548 2.356 1.00 1.01 H new ATOM 0 HB2 PRO A 31 -5.126 12.091 3.005 1.00 1.19 H new ATOM 0 HB3 PRO A 31 -4.045 13.442 2.727 1.00 1.19 H new ATOM 0 HG2 PRO A 31 -6.012 12.169 0.752 1.00 1.21 H new ATOM 0 HG3 PRO A 31 -5.774 13.873 1.087 1.00 1.21 H new ATOM 0 HD2 PRO A 31 -4.529 12.629 -1.034 1.00 1.11 H new ATOM 0 HD3 PRO A 31 -3.803 13.995 -0.209 1.00 1.11 H new ATOM 475 N SER A 32 -4.445 9.627 0.629 1.00 1.00 N ATOM 476 CA SER A 32 -5.205 8.361 0.586 1.00 1.08 C ATOM 477 C SER A 32 -5.038 7.552 -0.712 1.00 0.94 C ATOM 478 O SER A 32 -5.894 6.731 -1.039 1.00 0.95 O ATOM 479 CB SER A 32 -6.692 8.633 0.876 1.00 1.46 C ATOM 480 OG SER A 32 -7.260 9.458 -0.130 1.00 2.19 O ATOM 0 H SER A 32 -4.339 10.069 -0.284 1.00 1.00 H new ATOM 0 HA SER A 32 -4.778 7.729 1.365 1.00 1.08 H new ATOM 0 HB2 SER A 32 -7.235 7.689 0.928 1.00 1.46 H new ATOM 0 HB3 SER A 32 -6.795 9.115 1.848 1.00 1.46 H new ATOM 0 HG SER A 32 -8.206 9.617 0.073 1.00 2.19 H new ATOM 486 N SER A 33 -3.955 7.761 -1.465 1.00 0.89 N ATOM 487 CA SER A 33 -3.684 7.090 -2.748 1.00 0.79 C ATOM 488 C SER A 33 -2.427 6.211 -2.695 1.00 0.55 C ATOM 489 O SER A 33 -1.671 6.229 -1.722 1.00 0.50 O ATOM 490 CB SER A 33 -3.538 8.133 -3.861 1.00 0.88 C ATOM 491 OG SER A 33 -4.651 9.007 -3.935 1.00 1.15 O ATOM 0 H SER A 33 -3.222 8.417 -1.196 1.00 0.89 H new ATOM 0 HA SER A 33 -4.531 6.436 -2.956 1.00 0.79 H new ATOM 0 HB2 SER A 33 -2.633 8.716 -3.692 1.00 0.88 H new ATOM 0 HB3 SER A 33 -3.415 7.624 -4.817 1.00 0.88 H new ATOM 0 HG SER A 33 -4.511 9.654 -4.657 1.00 1.15 H new ATOM 497 N CYS A 34 -2.170 5.448 -3.760 1.00 0.49 N ATOM 498 CA CYS A 34 -0.918 4.714 -3.977 1.00 0.34 C ATOM 499 C CYS A 34 -0.472 4.810 -5.450 1.00 0.49 C ATOM 500 O CYS A 34 -1.287 4.941 -6.362 1.00 0.84 O ATOM 501 CB CYS A 34 -1.114 3.276 -3.478 1.00 0.28 C ATOM 502 SG CYS A 34 0.235 2.168 -3.897 1.00 0.47 S ATOM 0 H CYS A 34 -2.843 5.319 -4.515 1.00 0.49 H new ATOM 0 HA CYS A 34 -0.101 5.156 -3.407 1.00 0.34 H new ATOM 0 HB2 CYS A 34 -1.235 3.291 -2.395 1.00 0.28 H new ATOM 0 HB3 CYS A 34 -2.039 2.880 -3.896 1.00 0.28 H new ATOM 507 N ILE A 35 0.834 4.765 -5.700 1.00 0.45 N ATOM 508 CA ILE A 35 1.459 4.797 -7.035 1.00 0.62 C ATOM 509 C ILE A 35 1.400 3.418 -7.716 1.00 0.52 C ATOM 510 O ILE A 35 1.616 3.312 -8.927 1.00 0.79 O ATOM 511 CB ILE A 35 2.870 5.440 -6.923 1.00 0.97 C ATOM 512 CG1 ILE A 35 2.692 6.977 -6.868 1.00 1.07 C ATOM 513 CG2 ILE A 35 3.838 5.063 -8.059 1.00 1.63 C ATOM 514 CD1 ILE A 35 3.925 7.741 -6.373 1.00 1.73 C ATOM 0 H ILE A 35 1.522 4.702 -4.950 1.00 0.45 H new ATOM 0 HA ILE A 35 0.894 5.436 -7.714 1.00 0.62 H new ATOM 0 HB ILE A 35 3.331 5.049 -6.016 1.00 0.97 H new ATOM 0 HG12 ILE A 35 2.433 7.336 -7.864 1.00 1.07 H new ATOM 0 HG13 ILE A 35 1.850 7.210 -6.216 1.00 1.07 H new ATOM 0 HG21 ILE A 35 4.797 5.557 -7.899 1.00 1.63 H new ATOM 0 HG22 ILE A 35 3.983 3.983 -8.070 1.00 1.63 H new ATOM 0 HG23 ILE A 35 3.420 5.382 -9.014 1.00 1.63 H new ATOM 0 HD11 ILE A 35 3.712 8.810 -6.366 1.00 1.73 H new ATOM 0 HD12 ILE A 35 4.174 7.414 -5.363 1.00 1.73 H new ATOM 0 HD13 ILE A 35 4.767 7.543 -7.037 1.00 1.73 H new ATOM 526 N THR A 36 1.001 2.363 -7.000 1.00 0.58 N ATOM 527 CA THR A 36 0.553 1.097 -7.607 1.00 0.93 C ATOM 528 C THR A 36 -0.948 0.870 -7.400 1.00 1.01 C ATOM 529 O THR A 36 -1.632 0.488 -8.351 1.00 1.53 O ATOM 530 CB THR A 36 1.391 -0.080 -7.087 1.00 1.23 C ATOM 531 OG1 THR A 36 2.748 0.112 -7.448 1.00 1.77 O ATOM 532 CG2 THR A 36 0.984 -1.421 -7.692 1.00 2.32 C ATOM 0 H THR A 36 0.978 2.358 -5.980 1.00 0.58 H new ATOM 0 HA THR A 36 0.711 1.165 -8.683 1.00 0.93 H new ATOM 0 HB THR A 36 1.233 -0.106 -6.009 1.00 1.23 H new ATOM 0 HG1 THR A 36 3.221 -0.746 -7.411 1.00 1.77 H new ATOM 0 HG21 THR A 36 1.614 -2.211 -7.283 1.00 2.32 H new ATOM 0 HG22 THR A 36 -0.059 -1.628 -7.451 1.00 2.32 H new ATOM 0 HG23 THR A 36 1.105 -1.384 -8.775 1.00 2.32 H new ATOM 540 N VAL A 37 -1.476 1.139 -6.201 1.00 0.73 N ATOM 541 CA VAL A 37 -2.773 0.608 -5.747 1.00 0.82 C ATOM 542 C VAL A 37 -3.916 1.641 -5.765 1.00 0.83 C ATOM 543 O VAL A 37 -3.702 2.853 -5.700 1.00 0.86 O ATOM 544 CB VAL A 37 -2.598 -0.098 -4.379 1.00 0.84 C ATOM 545 CG1 VAL A 37 -3.851 -0.848 -3.910 1.00 1.96 C ATOM 546 CG2 VAL A 37 -1.471 -1.138 -4.464 1.00 1.33 C ATOM 0 H VAL A 37 -1.016 1.734 -5.512 1.00 0.73 H new ATOM 0 HA VAL A 37 -3.098 -0.135 -6.475 1.00 0.82 H new ATOM 0 HB VAL A 37 -2.378 0.699 -3.669 1.00 0.84 H new ATOM 0 HG11 VAL A 37 -3.655 -1.317 -2.946 1.00 1.96 H new ATOM 0 HG12 VAL A 37 -4.679 -0.146 -3.810 1.00 1.96 H new ATOM 0 HG13 VAL A 37 -4.111 -1.614 -4.640 1.00 1.96 H new ATOM 0 HG21 VAL A 37 -1.355 -1.629 -3.498 1.00 1.33 H new ATOM 0 HG22 VAL A 37 -1.718 -1.882 -5.222 1.00 1.33 H new ATOM 0 HG23 VAL A 37 -0.538 -0.642 -4.733 1.00 1.33 H new ATOM 556 N GLU A 38 -5.155 1.158 -5.885 1.00 0.86 N ATOM 557 CA GLU A 38 -6.407 1.915 -5.743 1.00 0.89 C ATOM 558 C GLU A 38 -6.480 2.813 -4.503 1.00 0.84 C ATOM 559 O GLU A 38 -5.992 2.477 -3.421 1.00 1.04 O ATOM 560 CB GLU A 38 -7.592 0.947 -5.632 1.00 1.11 C ATOM 561 CG GLU A 38 -8.036 0.348 -6.963 1.00 1.38 C ATOM 562 CD GLU A 38 -8.971 1.239 -7.784 1.00 1.65 C ATOM 563 OE1 GLU A 38 -9.807 0.651 -8.519 1.00 2.58 O ATOM 564 OE2 GLU A 38 -8.868 2.489 -7.712 1.00 2.51 O ATOM 0 H GLU A 38 -5.324 0.174 -6.095 1.00 0.86 H new ATOM 0 HA GLU A 38 -6.443 2.548 -6.630 1.00 0.89 H new ATOM 0 HB2 GLU A 38 -7.323 0.137 -4.954 1.00 1.11 H new ATOM 0 HB3 GLU A 38 -8.435 1.472 -5.183 1.00 1.11 H new ATOM 0 HG2 GLU A 38 -7.151 0.126 -7.559 1.00 1.38 H new ATOM 0 HG3 GLU A 38 -8.537 -0.601 -6.770 1.00 1.38 H new ATOM 571 N SER A 39 -7.240 3.895 -4.655 1.00 0.77 N ATOM 572 CA SER A 39 -7.672 4.781 -3.564 1.00 0.87 C ATOM 573 C SER A 39 -9.138 4.484 -3.186 1.00 1.07 C ATOM 574 O SER A 39 -9.912 4.087 -4.065 1.00 1.22 O ATOM 575 CB SER A 39 -7.490 6.264 -3.949 1.00 0.92 C ATOM 576 OG SER A 39 -8.163 6.600 -5.155 1.00 1.63 O ATOM 0 H SER A 39 -7.586 4.193 -5.567 1.00 0.77 H new ATOM 0 HA SER A 39 -7.044 4.587 -2.694 1.00 0.87 H new ATOM 0 HB2 SER A 39 -7.862 6.894 -3.141 1.00 0.92 H new ATOM 0 HB3 SER A 39 -6.427 6.480 -4.058 1.00 0.92 H new ATOM 0 HG SER A 39 -8.020 7.548 -5.356 1.00 1.63 H new ATOM 582 N PRO A 40 -9.562 4.678 -1.921 1.00 1.13 N ATOM 583 CA PRO A 40 -8.769 5.119 -0.770 1.00 1.03 C ATOM 584 C PRO A 40 -7.896 4.004 -0.158 1.00 0.95 C ATOM 585 O PRO A 40 -8.291 2.835 -0.110 1.00 1.13 O ATOM 586 CB PRO A 40 -9.794 5.652 0.234 1.00 1.19 C ATOM 587 CG PRO A 40 -11.048 4.826 -0.052 1.00 1.46 C ATOM 588 CD PRO A 40 -10.969 4.573 -1.555 1.00 1.37 C ATOM 0 HA PRO A 40 -8.045 5.877 -1.070 1.00 1.03 H new ATOM 0 HB2 PRO A 40 -9.454 5.520 1.261 1.00 1.19 H new ATOM 0 HB3 PRO A 40 -9.976 6.717 0.093 1.00 1.19 H new ATOM 0 HG2 PRO A 40 -11.053 3.894 0.513 1.00 1.46 H new ATOM 0 HG3 PRO A 40 -11.955 5.366 0.217 1.00 1.46 H new ATOM 0 HD2 PRO A 40 -11.361 3.587 -1.803 1.00 1.37 H new ATOM 0 HD3 PRO A 40 -11.567 5.301 -2.103 1.00 1.37 H new ATOM 596 N ILE A 41 -6.711 4.359 0.343 1.00 0.79 N ATOM 597 CA ILE A 41 -5.735 3.459 0.990 1.00 0.78 C ATOM 598 C ILE A 41 -5.115 4.110 2.242 1.00 0.78 C ATOM 599 O ILE A 41 -5.241 5.320 2.453 1.00 0.90 O ATOM 600 CB ILE A 41 -4.670 3.021 -0.050 1.00 0.71 C ATOM 601 CG1 ILE A 41 -4.028 1.655 0.276 1.00 1.13 C ATOM 602 CG2 ILE A 41 -3.582 4.085 -0.247 1.00 1.38 C ATOM 603 CD1 ILE A 41 -3.174 1.110 -0.869 1.00 1.73 C ATOM 0 H ILE A 41 -6.384 5.325 0.311 1.00 0.79 H new ATOM 0 HA ILE A 41 -6.246 2.564 1.344 1.00 0.78 H new ATOM 0 HB ILE A 41 -5.215 2.908 -0.987 1.00 0.71 H new ATOM 0 HG12 ILE A 41 -3.410 1.754 1.168 1.00 1.13 H new ATOM 0 HG13 ILE A 41 -4.814 0.937 0.510 1.00 1.13 H new ATOM 0 HG21 ILE A 41 -2.859 3.734 -0.984 1.00 1.38 H new ATOM 0 HG22 ILE A 41 -4.038 5.011 -0.598 1.00 1.38 H new ATOM 0 HG23 ILE A 41 -3.075 4.267 0.701 1.00 1.38 H new ATOM 0 HD11 ILE A 41 -2.750 0.148 -0.581 1.00 1.73 H new ATOM 0 HD12 ILE A 41 -3.794 0.982 -1.756 1.00 1.73 H new ATOM 0 HD13 ILE A 41 -2.369 1.811 -1.088 1.00 1.73 H new ATOM 615 N SER A 42 -4.442 3.307 3.068 1.00 0.83 N ATOM 616 CA SER A 42 -3.701 3.753 4.255 1.00 0.94 C ATOM 617 C SER A 42 -2.218 3.993 3.964 1.00 0.90 C ATOM 618 O SER A 42 -1.645 3.416 3.042 1.00 1.04 O ATOM 619 CB SER A 42 -3.812 2.689 5.344 1.00 1.08 C ATOM 620 OG SER A 42 -3.295 3.137 6.581 1.00 1.28 O ATOM 0 H SER A 42 -4.395 2.298 2.928 1.00 0.83 H new ATOM 0 HA SER A 42 -4.140 4.698 4.574 1.00 0.94 H new ATOM 0 HB2 SER A 42 -4.857 2.407 5.469 1.00 1.08 H new ATOM 0 HB3 SER A 42 -3.276 1.793 5.031 1.00 1.08 H new ATOM 0 HG SER A 42 -3.387 2.427 7.250 1.00 1.28 H new ATOM 626 N GLU A 43 -1.558 4.743 4.843 1.00 0.84 N ATOM 627 CA GLU A 43 -0.094 4.814 4.915 1.00 0.76 C ATOM 628 C GLU A 43 0.557 3.529 5.447 1.00 0.68 C ATOM 629 O GLU A 43 1.781 3.387 5.372 1.00 0.82 O ATOM 630 CB GLU A 43 0.306 6.003 5.808 1.00 0.88 C ATOM 631 CG GLU A 43 -0.103 5.805 7.279 1.00 0.94 C ATOM 632 CD GLU A 43 0.228 7.002 8.175 1.00 1.16 C ATOM 633 OE1 GLU A 43 -0.638 7.891 8.369 1.00 2.03 O ATOM 634 OE2 GLU A 43 1.332 7.048 8.765 1.00 2.00 O ATOM 0 H GLU A 43 -2.027 5.327 5.535 1.00 0.84 H new ATOM 0 HA GLU A 43 0.271 4.945 3.896 1.00 0.76 H new ATOM 0 HB2 GLU A 43 1.385 6.148 5.751 1.00 0.88 H new ATOM 0 HB3 GLU A 43 -0.158 6.912 5.425 1.00 0.88 H new ATOM 0 HG2 GLU A 43 -1.175 5.612 7.326 1.00 0.94 H new ATOM 0 HG3 GLU A 43 0.398 4.920 7.670 1.00 0.94 H new ATOM 641 N ASN A 44 -0.227 2.590 5.985 1.00 0.62 N ATOM 642 CA ASN A 44 0.239 1.287 6.451 1.00 0.65 C ATOM 643 C ASN A 44 -0.443 0.130 5.696 1.00 0.81 C ATOM 644 O ASN A 44 -1.551 0.268 5.174 1.00 2.82 O ATOM 645 CB ASN A 44 0.133 1.218 7.987 1.00 0.78 C ATOM 646 CG ASN A 44 -1.178 0.702 8.508 1.00 1.15 C ATOM 647 OD1 ASN A 44 -1.514 -0.465 8.371 1.00 2.13 O ATOM 648 ND2 ASN A 44 -1.929 1.532 9.172 1.00 1.41 N ATOM 0 H ASN A 44 -1.231 2.722 6.110 1.00 0.62 H new ATOM 0 HA ASN A 44 1.295 1.164 6.213 1.00 0.65 H new ATOM 0 HB2 ASN A 44 0.933 0.581 8.364 1.00 0.78 H new ATOM 0 HB3 ASN A 44 0.302 2.215 8.393 1.00 0.78 H new ATOM 0 HD21 ASN A 44 -2.805 1.210 9.583 1.00 1.41 H new ATOM 0 HD22 ASN A 44 -1.641 2.504 9.282 1.00 1.41 H new ATOM 655 N GLY A 45 0.218 -1.026 5.650 1.00 1.51 N ATOM 656 CA GLY A 45 -0.292 -2.201 4.946 1.00 1.53 C ATOM 657 C GLY A 45 0.808 -3.057 4.354 1.00 1.89 C ATOM 658 O GLY A 45 1.086 -4.131 4.880 1.00 3.49 O ATOM 0 H GLY A 45 1.122 -1.174 6.100 1.00 1.51 H new ATOM 0 HA2 GLY A 45 -0.883 -2.804 5.636 1.00 1.53 H new ATOM 0 HA3 GLY A 45 -0.963 -1.878 4.150 1.00 1.53 H new ATOM 662 N TRP A 46 1.500 -2.524 3.345 1.00 1.11 N ATOM 663 CA TRP A 46 2.307 -3.299 2.396 1.00 1.00 C ATOM 664 C TRP A 46 1.452 -4.177 1.466 1.00 0.77 C ATOM 665 O TRP A 46 0.418 -4.715 1.865 1.00 0.58 O ATOM 666 CB TRP A 46 3.419 -4.104 3.089 1.00 1.09 C ATOM 667 CG TRP A 46 4.361 -4.811 2.181 1.00 1.05 C ATOM 668 CD1 TRP A 46 5.428 -4.263 1.565 1.00 1.14 C ATOM 669 CD2 TRP A 46 4.310 -6.205 1.749 1.00 0.96 C ATOM 670 NE1 TRP A 46 6.071 -5.234 0.827 1.00 1.13 N ATOM 671 CE2 TRP A 46 5.430 -6.451 0.904 1.00 1.02 C ATOM 672 CE3 TRP A 46 3.423 -7.281 1.982 1.00 0.87 C ATOM 673 CZ2 TRP A 46 5.677 -7.710 0.336 1.00 1.00 C ATOM 674 CZ3 TRP A 46 3.663 -8.549 1.416 1.00 0.86 C ATOM 675 CH2 TRP A 46 4.788 -8.766 0.600 1.00 0.92 C ATOM 0 H TRP A 46 1.516 -1.521 3.160 1.00 1.11 H new ATOM 0 HA TRP A 46 2.802 -2.567 1.758 1.00 1.00 H new ATOM 0 HB2 TRP A 46 3.992 -3.427 3.723 1.00 1.09 H new ATOM 0 HB3 TRP A 46 2.955 -4.839 3.746 1.00 1.09 H new ATOM 0 HD1 TRP A 46 5.731 -3.229 1.638 1.00 1.14 H new ATOM 0 HE1 TRP A 46 6.921 -5.071 0.288 1.00 1.13 H new ATOM 0 HE3 TRP A 46 2.551 -7.129 2.601 1.00 0.87 H new ATOM 0 HZ2 TRP A 46 6.539 -7.866 -0.296 1.00 1.00 H new ATOM 0 HZ3 TRP A 46 2.978 -9.361 1.610 1.00 0.86 H new ATOM 0 HH2 TRP A 46 4.968 -9.743 0.177 1.00 0.92 H new ATOM 686 N CYS A 47 1.911 -4.350 0.228 1.00 0.87 N ATOM 687 CA CYS A 47 1.383 -5.298 -0.741 1.00 0.73 C ATOM 688 C CYS A 47 2.523 -5.983 -1.501 1.00 0.70 C ATOM 689 O CYS A 47 3.676 -5.548 -1.474 1.00 0.77 O ATOM 690 CB CYS A 47 0.434 -4.557 -1.684 1.00 0.66 C ATOM 691 SG CYS A 47 1.294 -3.668 -2.972 1.00 0.57 S ATOM 0 H CYS A 47 2.694 -3.809 -0.139 1.00 0.87 H new ATOM 0 HA CYS A 47 0.827 -6.085 -0.231 1.00 0.73 H new ATOM 0 HB2 CYS A 47 -0.252 -5.272 -2.138 1.00 0.66 H new ATOM 0 HB3 CYS A 47 -0.171 -3.857 -1.107 1.00 0.66 H new ATOM 696 N ARG A 48 2.215 -7.064 -2.221 1.00 0.70 N ATOM 697 CA ARG A 48 3.239 -7.886 -2.881 1.00 0.78 C ATOM 698 C ARG A 48 3.853 -7.240 -4.129 1.00 0.80 C ATOM 699 O ARG A 48 4.810 -7.791 -4.683 1.00 1.00 O ATOM 700 CB ARG A 48 2.697 -9.296 -3.192 1.00 0.91 C ATOM 701 CG ARG A 48 2.053 -10.024 -1.996 1.00 1.03 C ATOM 702 CD ARG A 48 1.514 -11.405 -2.403 1.00 2.02 C ATOM 703 NE ARG A 48 2.601 -12.357 -2.686 1.00 2.24 N ATOM 704 CZ ARG A 48 2.477 -13.602 -3.110 1.00 3.22 C ATOM 705 NH1 ARG A 48 1.341 -14.166 -3.392 1.00 4.40 N ATOM 706 NH2 ARG A 48 3.517 -14.351 -3.293 1.00 3.66 N ATOM 0 H ARG A 48 1.260 -7.394 -2.364 1.00 0.70 H new ATOM 0 HA ARG A 48 4.057 -7.970 -2.166 1.00 0.78 H new ATOM 0 HB2 ARG A 48 1.959 -9.217 -3.990 1.00 0.91 H new ATOM 0 HB3 ARG A 48 3.515 -9.908 -3.573 1.00 0.91 H new ATOM 0 HG2 ARG A 48 2.788 -10.139 -1.200 1.00 1.03 H new ATOM 0 HG3 ARG A 48 1.240 -9.419 -1.594 1.00 1.03 H new ATOM 0 HD2 ARG A 48 0.885 -11.799 -1.605 1.00 2.02 H new ATOM 0 HD3 ARG A 48 0.882 -11.303 -3.285 1.00 2.02 H new ATOM 0 HE ARG A 48 3.552 -12.019 -2.539 1.00 2.24 H new ATOM 0 HH11 ARG A 48 0.472 -13.642 -3.290 1.00 4.40 H new ATOM 0 HH12 ARG A 48 1.318 -15.133 -3.715 1.00 4.40 H new ATOM 0 HH21 ARG A 48 4.450 -13.982 -3.109 1.00 3.66 H new ATOM 0 HH22 ARG A 48 3.403 -15.310 -3.621 1.00 3.66 H new ATOM 720 N LEU A 49 3.335 -6.082 -4.547 1.00 0.69 N ATOM 721 CA LEU A 49 3.775 -5.308 -5.714 1.00 0.74 C ATOM 722 C LEU A 49 4.386 -3.939 -5.333 1.00 0.71 C ATOM 723 O LEU A 49 4.448 -3.013 -6.154 1.00 1.16 O ATOM 724 CB LEU A 49 2.608 -5.240 -6.725 1.00 1.04 C ATOM 725 CG LEU A 49 3.066 -5.385 -8.187 1.00 1.59 C ATOM 726 CD1 LEU A 49 3.481 -6.823 -8.503 1.00 2.32 C ATOM 727 CD2 LEU A 49 1.928 -5.022 -9.139 1.00 2.19 C ATOM 0 H LEU A 49 2.559 -5.636 -4.058 1.00 0.69 H new ATOM 0 HA LEU A 49 4.607 -5.815 -6.202 1.00 0.74 H new ATOM 0 HB2 LEU A 49 1.890 -6.028 -6.496 1.00 1.04 H new ATOM 0 HB3 LEU A 49 2.087 -4.290 -6.606 1.00 1.04 H new ATOM 0 HG LEU A 49 3.916 -4.715 -8.319 1.00 1.59 H new ATOM 0 HD11 LEU A 49 3.799 -6.890 -9.544 1.00 2.32 H new ATOM 0 HD12 LEU A 49 4.305 -7.115 -7.852 1.00 2.32 H new ATOM 0 HD13 LEU A 49 2.635 -7.490 -8.339 1.00 2.32 H new ATOM 0 HD21 LEU A 49 2.267 -5.129 -10.169 1.00 2.19 H new ATOM 0 HD22 LEU A 49 1.082 -5.686 -8.964 1.00 2.19 H new ATOM 0 HD23 LEU A 49 1.622 -3.991 -8.964 1.00 2.19 H new ATOM 739 N TYR A 50 4.854 -3.826 -4.084 1.00 0.74 N ATOM 740 CA TYR A 50 5.566 -2.673 -3.529 1.00 0.75 C ATOM 741 C TYR A 50 6.870 -2.323 -4.279 1.00 1.07 C ATOM 742 O TYR A 50 7.336 -3.074 -5.145 1.00 1.65 O ATOM 743 CB TYR A 50 5.816 -2.912 -2.030 1.00 1.05 C ATOM 744 CG TYR A 50 7.106 -3.613 -1.644 1.00 1.32 C ATOM 745 CD1 TYR A 50 7.294 -4.982 -1.917 1.00 2.37 C ATOM 746 CD2 TYR A 50 8.103 -2.896 -0.951 1.00 2.62 C ATOM 747 CE1 TYR A 50 8.470 -5.630 -1.491 1.00 2.88 C ATOM 748 CE2 TYR A 50 9.284 -3.537 -0.536 1.00 3.30 C ATOM 749 CZ TYR A 50 9.473 -4.905 -0.809 1.00 2.91 C ATOM 750 OH TYR A 50 10.614 -5.525 -0.418 1.00 3.77 O ATOM 0 H TYR A 50 4.740 -4.575 -3.401 1.00 0.74 H new ATOM 0 HA TYR A 50 4.930 -1.798 -3.663 1.00 0.75 H new ATOM 0 HB2 TYR A 50 5.793 -1.946 -1.526 1.00 1.05 H new ATOM 0 HB3 TYR A 50 4.984 -3.496 -1.638 1.00 1.05 H new ATOM 0 HD1 TYR A 50 6.537 -5.535 -2.453 1.00 2.37 H new ATOM 0 HD2 TYR A 50 7.959 -1.847 -0.737 1.00 2.62 H new ATOM 0 HE1 TYR A 50 8.605 -6.684 -1.686 1.00 2.88 H new ATOM 0 HE2 TYR A 50 10.045 -2.981 -0.009 1.00 3.30 H new ATOM 0 HH TYR A 50 11.197 -4.881 0.036 1.00 3.77 H new ATOM 760 N ALA A 51 7.482 -1.185 -3.950 1.00 1.32 N ATOM 761 CA ALA A 51 8.733 -0.720 -4.559 1.00 1.92 C ATOM 762 C ALA A 51 9.952 -1.652 -4.349 1.00 2.20 C ATOM 763 O ALA A 51 9.954 -2.566 -3.523 1.00 2.69 O ATOM 764 CB ALA A 51 9.041 0.668 -3.999 1.00 2.75 C ATOM 0 H ALA A 51 7.118 -0.548 -3.241 1.00 1.32 H new ATOM 0 HA ALA A 51 8.573 -0.708 -5.637 1.00 1.92 H new ATOM 0 HB1 ALA A 51 9.968 1.039 -4.436 1.00 2.75 H new ATOM 0 HB2 ALA A 51 8.226 1.349 -4.245 1.00 2.75 H new ATOM 0 HB3 ALA A 51 9.149 0.608 -2.916 1.00 2.75 H new ATOM 770 N GLY A 52 11.056 -1.355 -5.041 1.00 2.96 N ATOM 771 CA GLY A 52 12.399 -1.828 -4.701 1.00 3.74 C ATOM 772 C GLY A 52 12.901 -1.345 -3.328 1.00 4.08 C ATOM 773 O GLY A 52 13.843 -1.932 -2.787 1.00 5.23 O ATOM 0 H GLY A 52 11.039 -0.765 -5.873 1.00 2.96 H new ATOM 0 HA2 GLY A 52 12.404 -2.918 -4.716 1.00 3.74 H new ATOM 0 HA3 GLY A 52 13.096 -1.495 -5.470 1.00 3.74 H new ATOM 777 N LYS A 53 12.252 -0.317 -2.755 1.00 3.82 N ATOM 778 CA LYS A 53 12.540 0.341 -1.467 1.00 4.50 C ATOM 779 C LYS A 53 12.496 -0.634 -0.276 1.00 5.79 C ATOM 780 O LYS A 53 11.452 -0.807 0.359 1.00 6.49 O ATOM 781 CB LYS A 53 11.558 1.512 -1.246 1.00 4.30 C ATOM 782 CG LYS A 53 11.613 2.587 -2.339 1.00 3.96 C ATOM 783 CD LYS A 53 12.876 3.446 -2.306 1.00 4.56 C ATOM 784 CE LYS A 53 12.795 4.515 -3.405 1.00 5.01 C ATOM 785 NZ LYS A 53 14.028 5.326 -3.451 1.00 6.37 N ATOM 0 H LYS A 53 11.449 0.110 -3.216 1.00 3.82 H new ATOM 0 HA LYS A 53 13.560 0.722 -1.518 1.00 4.50 H new ATOM 0 HB2 LYS A 53 10.544 1.117 -1.190 1.00 4.30 H new ATOM 0 HB3 LYS A 53 11.773 1.976 -0.283 1.00 4.30 H new ATOM 0 HG2 LYS A 53 11.541 2.103 -3.313 1.00 3.96 H new ATOM 0 HG3 LYS A 53 10.743 3.236 -2.240 1.00 3.96 H new ATOM 0 HD2 LYS A 53 12.982 3.920 -1.330 1.00 4.56 H new ATOM 0 HD3 LYS A 53 13.757 2.822 -2.455 1.00 4.56 H new ATOM 0 HE2 LYS A 53 12.635 4.036 -4.371 1.00 5.01 H new ATOM 0 HE3 LYS A 53 11.937 5.162 -3.224 1.00 5.01 H new ATOM 0 HZ1 LYS A 53 13.946 6.040 -4.202 1.00 6.37 H new ATOM 0 HZ2 LYS A 53 14.166 5.800 -2.536 1.00 6.37 H new ATOM 0 HZ3 LYS A 53 14.842 4.709 -3.647 1.00 6.37 H new ATOM 799 N ALA A 54 13.652 -1.235 0.022 1.00 6.65 N ATOM 800 CA ALA A 54 13.936 -2.139 1.147 1.00 8.21 C ATOM 801 C ALA A 54 12.831 -3.174 1.455 1.00 9.59 C ATOM 802 O ALA A 54 12.356 -3.242 2.613 1.00 10.58 O ATOM 803 CB ALA A 54 14.359 -1.258 2.333 1.00 9.09 C ATOM 0 H ALA A 54 14.478 -1.093 -0.560 1.00 6.65 H new ATOM 0 HA ALA A 54 14.754 -2.808 0.880 1.00 8.21 H new ATOM 0 HB1 ALA A 54 14.580 -1.889 3.194 1.00 9.09 H new ATOM 0 HB2 ALA A 54 15.247 -0.687 2.063 1.00 9.09 H new ATOM 0 HB3 ALA A 54 13.550 -0.573 2.584 1.00 9.09 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 0.729 1.004 -2.150 1.00 0.40 FE HETATM 811 FE2 SF4 A 101 3.318 0.217 -1.666 1.00 0.38 FE HETATM 812 FE3 SF4 A 101 1.251 -0.159 -0.113 1.00 0.39 FE HETATM 813 FE4 SF4 A 101 1.451 -1.668 -2.087 1.00 0.49 FE HETATM 814 S1 SF4 A 101 2.972 -1.608 -0.435 1.00 0.53 S HETATM 815 S2 SF4 A 101 -0.429 -0.721 -1.288 1.00 0.45 S HETATM 816 S3 SF4 A 101 2.233 -0.111 -3.543 1.00 0.45 S HETATM 817 S4 SF4 A 101 2.063 1.867 -0.715 1.00 0.39 S