USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=16 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+ 145:sc= 0.0112 (180deg=0) 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+ -166:sc= 1.24 (180deg=1.2) USER MOD Single : A 6 SER OG : rot -111:sc= 1.53 USER MOD Single : A 7 HIS : no HD1:sc= -0.516 X(o=-0.52,f=-0.1) USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0116) USER MOD Single : A 12 TYR OH : rot 14:sc= 1.21 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.0685 F(o=-1,f=-0.068) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.35 K(o=1.4,f=-0.94) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -40:sc= 0.308 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 32 SER OG : rot 65:sc= 0.106 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 150:sc= 0.921 USER MOD Single : A 39 SER OG : rot -140:sc= 0.29 USER MOD Single : A 42 SER OG : rot 180:sc= 0.374 USER MOD Single : A 44 ASN : amide:sc= 0.237 K(o=0.24,f=-5.2!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -166:sc= 1.86 (180deg=1.58) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.660 7.465 15.716 1.00 10.40 N ATOM 2 CA VAL A 1 -9.674 7.407 14.238 1.00 9.30 C ATOM 3 C VAL A 1 -10.452 6.187 13.765 1.00 9.09 C ATOM 4 O VAL A 1 -10.303 5.103 14.334 1.00 9.87 O ATOM 5 CB VAL A 1 -8.247 7.472 13.653 1.00 9.53 C ATOM 6 CG1 VAL A 1 -7.399 6.219 13.913 1.00 10.86 C ATOM 7 CG2 VAL A 1 -8.263 7.740 12.146 1.00 8.79 C ATOM 0 H1 VAL A 1 -8.749 7.849 16.040 1.00 10.40 H new ATOM 0 H2 VAL A 1 -10.432 8.079 16.047 1.00 10.40 H new ATOM 0 H3 VAL A 1 -9.789 6.508 16.102 1.00 10.40 H new ATOM 0 HA VAL A 1 -10.192 8.288 13.859 1.00 9.30 H new ATOM 0 HB VAL A 1 -7.782 8.303 14.183 1.00 9.53 H new ATOM 0 HG11 VAL A 1 -6.412 6.349 13.469 1.00 10.86 H new ATOM 0 HG12 VAL A 1 -7.296 6.066 14.987 1.00 10.86 H new ATOM 0 HG13 VAL A 1 -7.886 5.351 13.468 1.00 10.86 H new ATOM 0 HG21 VAL A 1 -7.240 7.778 11.772 1.00 8.79 H new ATOM 0 HG22 VAL A 1 -8.804 6.941 11.640 1.00 8.79 H new ATOM 0 HG23 VAL A 1 -8.756 8.692 11.951 1.00 8.79 H new ATOM 19 N THR A 2 -11.285 6.346 12.734 1.00 8.25 N ATOM 20 CA THR A 2 -11.996 5.238 12.066 1.00 8.10 C ATOM 21 C THR A 2 -11.183 4.654 10.901 1.00 6.83 C ATOM 22 O THR A 2 -10.299 5.321 10.346 1.00 6.00 O ATOM 23 CB THR A 2 -13.412 5.665 11.640 1.00 8.46 C ATOM 24 OG1 THR A 2 -14.171 4.518 11.357 1.00 9.38 O ATOM 25 CG2 THR A 2 -13.463 6.560 10.402 1.00 7.69 C ATOM 0 H THR A 2 -11.492 7.259 12.329 1.00 8.25 H new ATOM 0 HA THR A 2 -12.109 4.432 12.791 1.00 8.10 H new ATOM 0 HB THR A 2 -13.806 6.244 12.476 1.00 8.46 H new ATOM 0 HG1 THR A 2 -15.075 4.782 11.087 1.00 9.38 H new ATOM 0 HG21 THR A 2 -14.500 6.810 10.177 1.00 7.69 H new ATOM 0 HG22 THR A 2 -12.902 7.475 10.591 1.00 7.69 H new ATOM 0 HG23 THR A 2 -13.024 6.034 9.554 1.00 7.69 H new ATOM 33 N LYS A 3 -11.454 3.405 10.515 1.00 6.77 N ATOM 34 CA LYS A 3 -10.730 2.690 9.452 1.00 5.75 C ATOM 35 C LYS A 3 -11.006 3.268 8.052 1.00 4.61 C ATOM 36 O LYS A 3 -12.064 3.862 7.796 1.00 4.83 O ATOM 37 CB LYS A 3 -11.052 1.185 9.543 1.00 6.30 C ATOM 38 CG LYS A 3 -9.933 0.316 8.946 1.00 5.98 C ATOM 39 CD LYS A 3 -10.242 -1.177 9.085 1.00 6.90 C ATOM 40 CE LYS A 3 -9.083 -2.015 8.531 1.00 7.29 C ATOM 41 NZ LYS A 3 -9.409 -3.456 8.587 1.00 7.73 N ATOM 0 H LYS A 3 -12.196 2.848 10.938 1.00 6.77 H new ATOM 0 HA LYS A 3 -9.660 2.830 9.608 1.00 5.75 H new ATOM 0 HB2 LYS A 3 -11.206 0.910 10.587 1.00 6.30 H new ATOM 0 HB3 LYS A 3 -11.986 0.982 9.019 1.00 6.30 H new ATOM 0 HG2 LYS A 3 -9.802 0.564 7.893 1.00 5.98 H new ATOM 0 HG3 LYS A 3 -8.991 0.541 9.446 1.00 5.98 H new ATOM 0 HD2 LYS A 3 -10.410 -1.424 10.133 1.00 6.90 H new ATOM 0 HD3 LYS A 3 -11.161 -1.416 8.550 1.00 6.90 H new ATOM 0 HE2 LYS A 3 -8.876 -1.723 7.501 1.00 7.29 H new ATOM 0 HE3 LYS A 3 -8.178 -1.819 9.106 1.00 7.29 H new ATOM 0 HZ1 LYS A 3 -8.613 -4.007 8.208 1.00 7.73 H new ATOM 0 HZ2 LYS A 3 -9.584 -3.734 9.574 1.00 7.73 H new ATOM 0 HZ3 LYS A 3 -10.260 -3.642 8.019 1.00 7.73 H new ATOM 55 N LYS A 4 -10.045 3.099 7.141 1.00 3.63 N ATOM 56 CA LYS A 4 -10.193 3.330 5.691 1.00 2.62 C ATOM 57 C LYS A 4 -10.829 2.124 4.998 1.00 2.48 C ATOM 58 O LYS A 4 -11.380 1.233 5.649 1.00 2.82 O ATOM 59 CB LYS A 4 -8.822 3.714 5.086 1.00 1.83 C ATOM 60 CG LYS A 4 -8.319 5.007 5.735 1.00 2.04 C ATOM 61 CD LYS A 4 -7.551 5.944 4.801 1.00 1.83 C ATOM 62 CE LYS A 4 -8.553 6.679 3.908 1.00 2.58 C ATOM 63 NZ LYS A 4 -7.955 7.863 3.262 1.00 3.65 N ATOM 0 H LYS A 4 -9.108 2.787 7.395 1.00 3.63 H new ATOM 0 HA LYS A 4 -10.876 4.164 5.525 1.00 2.62 H new ATOM 0 HB2 LYS A 4 -8.104 2.910 5.248 1.00 1.83 H new ATOM 0 HB3 LYS A 4 -8.913 3.848 4.008 1.00 1.83 H new ATOM 0 HG2 LYS A 4 -9.173 5.546 6.144 1.00 2.04 H new ATOM 0 HG3 LYS A 4 -7.674 4.747 6.575 1.00 2.04 H new ATOM 0 HD2 LYS A 4 -6.966 6.659 5.380 1.00 1.83 H new ATOM 0 HD3 LYS A 4 -6.848 5.376 4.192 1.00 1.83 H new ATOM 0 HE2 LYS A 4 -8.924 5.997 3.143 1.00 2.58 H new ATOM 0 HE3 LYS A 4 -9.412 6.987 4.504 1.00 2.58 H new ATOM 0 HZ1 LYS A 4 -8.709 8.459 2.864 1.00 3.65 H new ATOM 0 HZ2 LYS A 4 -7.417 8.408 3.966 1.00 3.65 H new ATOM 0 HZ3 LYS A 4 -7.317 7.557 2.500 1.00 3.65 H new ATOM 77 N ALA A 5 -10.752 2.106 3.673 1.00 2.10 N ATOM 78 CA ALA A 5 -11.065 0.913 2.892 1.00 1.99 C ATOM 79 C ALA A 5 -10.075 -0.226 3.213 1.00 1.63 C ATOM 80 O ALA A 5 -8.862 -0.001 3.284 1.00 1.31 O ATOM 81 CB ALA A 5 -11.074 1.259 1.401 1.00 2.00 C ATOM 0 H ALA A 5 -10.473 2.911 3.112 1.00 2.10 H new ATOM 0 HA ALA A 5 -12.059 0.556 3.162 1.00 1.99 H new ATOM 0 HB1 ALA A 5 -11.308 0.366 0.822 1.00 2.00 H new ATOM 0 HB2 ALA A 5 -11.827 2.023 1.209 1.00 2.00 H new ATOM 0 HB3 ALA A 5 -10.093 1.634 1.109 1.00 2.00 H new ATOM 87 N SER A 6 -10.582 -1.448 3.399 1.00 1.83 N ATOM 88 CA SER A 6 -9.733 -2.632 3.595 1.00 1.73 C ATOM 89 C SER A 6 -8.989 -3.002 2.312 1.00 1.28 C ATOM 90 O SER A 6 -9.412 -2.652 1.210 1.00 1.20 O ATOM 91 CB SER A 6 -10.533 -3.834 4.114 1.00 2.24 C ATOM 92 OG SER A 6 -11.292 -4.446 3.086 1.00 2.32 O ATOM 0 H SER A 6 -11.582 -1.646 3.418 1.00 1.83 H new ATOM 0 HA SER A 6 -8.999 -2.368 4.356 1.00 1.73 H new ATOM 0 HB2 SER A 6 -9.850 -4.566 4.546 1.00 2.24 H new ATOM 0 HB3 SER A 6 -11.199 -3.509 4.913 1.00 2.24 H new ATOM 0 HG SER A 6 -12.246 -4.290 3.247 1.00 2.32 H new ATOM 98 N HIS A 7 -7.903 -3.772 2.424 1.00 1.35 N ATOM 99 CA HIS A 7 -7.174 -4.262 1.243 1.00 1.28 C ATOM 100 C HIS A 7 -8.074 -5.101 0.316 1.00 1.19 C ATOM 101 O HIS A 7 -8.042 -4.936 -0.903 1.00 1.27 O ATOM 102 CB HIS A 7 -5.925 -5.036 1.689 1.00 1.86 C ATOM 103 CG HIS A 7 -6.219 -6.293 2.463 1.00 2.86 C ATOM 104 ND1 HIS A 7 -6.404 -7.569 1.916 1.00 4.31 N ATOM 105 CD2 HIS A 7 -6.428 -6.352 3.805 1.00 3.66 C ATOM 106 CE1 HIS A 7 -6.757 -8.358 2.947 1.00 5.90 C ATOM 107 NE2 HIS A 7 -6.769 -7.653 4.087 1.00 5.55 N ATOM 0 H HIS A 7 -7.508 -4.071 3.316 1.00 1.35 H new ATOM 0 HA HIS A 7 -6.854 -3.403 0.653 1.00 1.28 H new ATOM 0 HB2 HIS A 7 -5.338 -5.295 0.808 1.00 1.86 H new ATOM 0 HB3 HIS A 7 -5.306 -4.382 2.303 1.00 1.86 H new ATOM 0 HD2 HIS A 7 -6.343 -5.538 4.510 1.00 3.66 H new ATOM 0 HE1 HIS A 7 -6.996 -9.408 2.868 1.00 5.90 H new ATOM 0 HE2 HIS A 7 -6.994 -8.021 5.011 1.00 5.55 H new ATOM 115 N LYS A 8 -8.941 -5.933 0.901 1.00 1.56 N ATOM 116 CA LYS A 8 -9.961 -6.729 0.205 1.00 1.75 C ATOM 117 C LYS A 8 -10.912 -5.855 -0.618 1.00 1.84 C ATOM 118 O LYS A 8 -11.071 -6.051 -1.821 1.00 1.94 O ATOM 119 CB LYS A 8 -10.723 -7.563 1.248 1.00 2.37 C ATOM 120 CG LYS A 8 -11.605 -8.633 0.592 1.00 2.71 C ATOM 121 CD LYS A 8 -10.833 -9.937 0.338 1.00 2.89 C ATOM 122 CE LYS A 8 -11.612 -10.939 -0.522 1.00 3.73 C ATOM 123 NZ LYS A 8 -12.915 -11.313 0.076 1.00 3.99 N ATOM 0 H LYS A 8 -8.953 -6.077 1.911 1.00 1.56 H new ATOM 0 HA LYS A 8 -9.471 -7.391 -0.509 1.00 1.75 H new ATOM 0 HB2 LYS A 8 -10.011 -8.042 1.920 1.00 2.37 H new ATOM 0 HB3 LYS A 8 -11.343 -6.905 1.857 1.00 2.37 H new ATOM 0 HG2 LYS A 8 -12.463 -8.838 1.232 1.00 2.71 H new ATOM 0 HG3 LYS A 8 -11.995 -8.253 -0.352 1.00 2.71 H new ATOM 0 HD2 LYS A 8 -9.888 -9.703 -0.153 1.00 2.89 H new ATOM 0 HD3 LYS A 8 -10.589 -10.400 1.294 1.00 2.89 H new ATOM 0 HE2 LYS A 8 -11.780 -10.510 -1.510 1.00 3.73 H new ATOM 0 HE3 LYS A 8 -11.010 -11.837 -0.662 1.00 3.73 H new ATOM 0 HZ1 LYS A 8 -13.377 -12.030 -0.519 1.00 3.99 H new ATOM 0 HZ2 LYS A 8 -12.761 -11.701 1.029 1.00 3.99 H new ATOM 0 HZ3 LYS A 8 -13.522 -10.471 0.139 1.00 3.99 H new ATOM 137 N ASP A 9 -11.514 -4.856 0.020 1.00 2.02 N ATOM 138 CA ASP A 9 -12.450 -3.913 -0.584 1.00 2.40 C ATOM 139 C ASP A 9 -11.780 -2.955 -1.597 1.00 2.29 C ATOM 140 O ASP A 9 -12.415 -2.532 -2.569 1.00 2.74 O ATOM 141 CB ASP A 9 -13.110 -3.163 0.575 1.00 2.79 C ATOM 142 CG ASP A 9 -14.007 -4.040 1.463 1.00 4.54 C ATOM 143 OD1 ASP A 9 -13.887 -3.934 2.711 1.00 5.50 O ATOM 144 OD2 ASP A 9 -14.830 -4.832 0.939 1.00 5.49 O ATOM 0 H ASP A 9 -11.357 -4.674 1.011 1.00 2.02 H new ATOM 0 HA ASP A 9 -13.191 -4.447 -1.179 1.00 2.40 H new ATOM 0 HB2 ASP A 9 -12.332 -2.715 1.193 1.00 2.79 H new ATOM 0 HB3 ASP A 9 -13.706 -2.345 0.171 1.00 2.79 H new ATOM 149 N ALA A 10 -10.482 -2.676 -1.444 1.00 1.88 N ATOM 150 CA ALA A 10 -9.643 -1.968 -2.419 1.00 2.05 C ATOM 151 C ALA A 10 -9.241 -2.822 -3.644 1.00 2.33 C ATOM 152 O ALA A 10 -8.666 -2.294 -4.602 1.00 2.73 O ATOM 153 CB ALA A 10 -8.420 -1.412 -1.682 1.00 1.78 C ATOM 0 H ALA A 10 -9.966 -2.947 -0.607 1.00 1.88 H new ATOM 0 HA ALA A 10 -10.232 -1.156 -2.846 1.00 2.05 H new ATOM 0 HB1 ALA A 10 -7.781 -0.881 -2.387 1.00 1.78 H new ATOM 0 HB2 ALA A 10 -8.747 -0.726 -0.901 1.00 1.78 H new ATOM 0 HB3 ALA A 10 -7.861 -2.233 -1.233 1.00 1.78 H new ATOM 159 N GLY A 11 -9.544 -4.127 -3.642 1.00 2.27 N ATOM 160 CA GLY A 11 -9.214 -5.054 -4.729 1.00 2.64 C ATOM 161 C GLY A 11 -7.745 -5.488 -4.745 1.00 2.77 C ATOM 162 O GLY A 11 -7.143 -5.594 -5.813 1.00 3.10 O ATOM 0 H GLY A 11 -10.035 -4.575 -2.869 1.00 2.27 H new ATOM 0 HA2 GLY A 11 -9.844 -5.939 -4.643 1.00 2.64 H new ATOM 0 HA3 GLY A 11 -9.455 -4.583 -5.682 1.00 2.64 H new ATOM 166 N TYR A 12 -7.145 -5.698 -3.569 1.00 2.64 N ATOM 167 CA TYR A 12 -5.740 -6.091 -3.423 1.00 2.89 C ATOM 168 C TYR A 12 -5.446 -7.513 -3.939 1.00 3.24 C ATOM 169 O TYR A 12 -6.323 -8.383 -3.988 1.00 3.39 O ATOM 170 CB TYR A 12 -5.322 -5.914 -1.956 1.00 2.81 C ATOM 171 CG TYR A 12 -3.872 -6.228 -1.643 1.00 3.19 C ATOM 172 CD1 TYR A 12 -2.842 -5.609 -2.377 1.00 4.11 C ATOM 173 CD2 TYR A 12 -3.552 -7.136 -0.614 1.00 3.41 C ATOM 174 CE1 TYR A 12 -1.499 -5.930 -2.112 1.00 4.70 C ATOM 175 CE2 TYR A 12 -2.206 -7.421 -0.317 1.00 3.79 C ATOM 176 CZ TYR A 12 -1.176 -6.824 -1.069 1.00 4.25 C ATOM 177 OH TYR A 12 0.122 -7.078 -0.762 1.00 4.83 O ATOM 0 H TYR A 12 -7.630 -5.598 -2.677 1.00 2.64 H new ATOM 0 HA TYR A 12 -5.139 -5.437 -4.055 1.00 2.89 H new ATOM 0 HB2 TYR A 12 -5.523 -4.884 -1.662 1.00 2.81 H new ATOM 0 HB3 TYR A 12 -5.954 -6.551 -1.338 1.00 2.81 H new ATOM 0 HD1 TYR A 12 -3.084 -4.888 -3.144 1.00 4.11 H new ATOM 0 HD2 TYR A 12 -4.341 -7.614 -0.052 1.00 3.41 H new ATOM 0 HE1 TYR A 12 -0.713 -5.491 -2.708 1.00 4.70 H new ATOM 0 HE2 TYR A 12 -1.963 -8.098 0.488 1.00 3.79 H new ATOM 0 HH TYR A 12 0.697 -6.411 -1.193 1.00 4.83 H new ATOM 187 N GLN A 13 -4.190 -7.739 -4.327 1.00 3.42 N ATOM 188 CA GLN A 13 -3.657 -8.974 -4.911 1.00 3.70 C ATOM 189 C GLN A 13 -3.045 -9.913 -3.855 1.00 4.04 C ATOM 190 O GLN A 13 -2.944 -9.587 -2.671 1.00 4.17 O ATOM 191 CB GLN A 13 -2.694 -8.641 -6.080 1.00 3.13 C ATOM 192 CG GLN A 13 -1.868 -7.343 -5.978 1.00 2.45 C ATOM 193 CD GLN A 13 -0.995 -7.103 -7.191 1.00 2.11 C ATOM 194 OE1 GLN A 13 0.240 -6.719 -6.973 1.00 2.59 O flip ATOM 195 NE2 GLN A 13 -1.402 -7.220 -8.341 1.00 1.56 N flip ATOM 0 H GLN A 13 -3.472 -7.020 -4.237 1.00 3.42 H new ATOM 0 HA GLN A 13 -4.488 -9.541 -5.330 1.00 3.70 H new ATOM 0 HB2 GLN A 13 -1.999 -9.473 -6.190 1.00 3.13 H new ATOM 0 HB3 GLN A 13 -3.282 -8.594 -6.996 1.00 3.13 H new ATOM 0 HG2 GLN A 13 -2.544 -6.497 -5.850 1.00 2.45 H new ATOM 0 HG3 GLN A 13 -1.240 -7.387 -5.088 1.00 2.45 H new ATOM 0 HE21 GLN A 13 -2.362 -7.518 -8.514 1.00 1.56 H new ATOM 0 HE22 GLN A 13 -0.781 -7.019 -9.125 1.00 1.56 H new ATOM 204 N GLU A 14 -2.651 -11.118 -4.269 1.00 4.46 N ATOM 205 CA GLU A 14 -2.034 -12.112 -3.375 1.00 4.81 C ATOM 206 C GLU A 14 -0.539 -11.883 -3.095 1.00 4.04 C ATOM 207 O GLU A 14 0.040 -12.568 -2.254 1.00 4.40 O ATOM 208 CB GLU A 14 -2.298 -13.519 -3.906 1.00 5.63 C ATOM 209 CG GLU A 14 -1.690 -13.823 -5.281 1.00 5.54 C ATOM 210 CD GLU A 14 -1.682 -15.334 -5.525 1.00 5.98 C ATOM 211 OE1 GLU A 14 -2.575 -15.847 -6.245 1.00 6.69 O ATOM 212 OE2 GLU A 14 -0.803 -16.026 -4.955 1.00 6.01 O ATOM 0 H GLU A 14 -2.749 -11.437 -5.233 1.00 4.46 H new ATOM 0 HA GLU A 14 -2.512 -11.989 -2.403 1.00 4.81 H new ATOM 0 HB2 GLU A 14 -1.909 -14.240 -3.187 1.00 5.63 H new ATOM 0 HB3 GLU A 14 -3.376 -13.673 -3.961 1.00 5.63 H new ATOM 0 HG2 GLU A 14 -2.264 -13.323 -6.061 1.00 5.54 H new ATOM 0 HG3 GLU A 14 -0.674 -13.432 -5.333 1.00 5.54 H new ATOM 219 N SER A 15 0.093 -10.941 -3.795 1.00 3.11 N ATOM 220 CA SER A 15 1.498 -10.548 -3.591 1.00 2.42 C ATOM 221 C SER A 15 1.771 -9.106 -4.056 1.00 1.96 C ATOM 222 O SER A 15 0.984 -8.553 -4.830 1.00 1.96 O ATOM 223 CB SER A 15 2.473 -11.526 -4.279 1.00 2.25 C ATOM 224 OG SER A 15 1.921 -12.182 -5.411 1.00 2.65 O ATOM 0 H SER A 15 -0.364 -10.414 -4.539 1.00 3.11 H new ATOM 0 HA SER A 15 1.673 -10.592 -2.516 1.00 2.42 H new ATOM 0 HB2 SER A 15 3.365 -10.980 -4.586 1.00 2.25 H new ATOM 0 HB3 SER A 15 2.792 -12.276 -3.555 1.00 2.25 H new ATOM 0 HG SER A 15 2.590 -12.784 -5.799 1.00 2.65 H new ATOM 230 N PRO A 16 2.879 -8.474 -3.621 1.00 1.96 N ATOM 231 CA PRO A 16 3.323 -7.175 -4.134 1.00 1.81 C ATOM 232 C PRO A 16 3.603 -7.189 -5.645 1.00 1.19 C ATOM 233 O PRO A 16 3.857 -8.235 -6.244 1.00 1.17 O ATOM 234 CB PRO A 16 4.584 -6.819 -3.338 1.00 2.45 C ATOM 235 CG PRO A 16 4.449 -7.646 -2.062 1.00 3.41 C ATOM 236 CD PRO A 16 3.756 -8.914 -2.548 1.00 2.60 C ATOM 0 HA PRO A 16 2.536 -6.431 -4.006 1.00 1.81 H new ATOM 0 HB2 PRO A 16 5.490 -7.074 -3.887 1.00 2.45 H new ATOM 0 HB3 PRO A 16 4.633 -5.752 -3.121 1.00 2.45 H new ATOM 0 HG2 PRO A 16 5.420 -7.862 -1.616 1.00 3.41 H new ATOM 0 HG3 PRO A 16 3.859 -7.128 -1.306 1.00 3.41 H new ATOM 0 HD2 PRO A 16 4.479 -9.647 -2.905 1.00 2.60 H new ATOM 0 HD3 PRO A 16 3.191 -9.388 -1.745 1.00 2.60 H new ATOM 244 N ASN A 17 3.590 -6.014 -6.276 1.00 1.05 N ATOM 245 CA ASN A 17 3.836 -5.843 -7.713 1.00 1.04 C ATOM 246 C ASN A 17 5.350 -5.688 -7.985 1.00 1.30 C ATOM 247 O ASN A 17 5.825 -4.675 -8.502 1.00 1.47 O ATOM 248 CB ASN A 17 2.905 -4.712 -8.192 1.00 1.24 C ATOM 249 CG ASN A 17 3.085 -4.210 -9.621 1.00 1.63 C ATOM 250 OD1 ASN A 17 3.803 -4.737 -10.461 1.00 1.98 O ATOM 251 ND2 ASN A 17 2.400 -3.139 -9.940 1.00 1.97 N ATOM 0 H ASN A 17 3.404 -5.134 -5.794 1.00 1.05 H new ATOM 0 HA ASN A 17 3.583 -6.717 -8.313 1.00 1.04 H new ATOM 0 HB2 ASN A 17 1.876 -5.054 -8.083 1.00 1.24 H new ATOM 0 HB3 ASN A 17 3.032 -3.864 -7.519 1.00 1.24 H new ATOM 0 HD21 ASN A 17 2.468 -2.752 -10.881 1.00 1.97 H new ATOM 0 HD22 ASN A 17 1.799 -2.693 -9.247 1.00 1.97 H new ATOM 258 N GLY A 18 6.128 -6.707 -7.599 1.00 1.65 N ATOM 259 CA GLY A 18 7.573 -6.780 -7.831 1.00 1.99 C ATOM 260 C GLY A 18 8.326 -5.585 -7.241 1.00 1.87 C ATOM 261 O GLY A 18 8.415 -5.426 -6.019 1.00 2.08 O ATOM 0 H GLY A 18 5.761 -7.521 -7.106 1.00 1.65 H new ATOM 0 HA2 GLY A 18 7.961 -7.700 -7.395 1.00 1.99 H new ATOM 0 HA3 GLY A 18 7.763 -6.831 -8.903 1.00 1.99 H new ATOM 265 N ALA A 19 8.840 -4.723 -8.121 1.00 1.77 N ATOM 266 CA ALA A 19 9.557 -3.497 -7.772 1.00 1.78 C ATOM 267 C ALA A 19 8.655 -2.332 -7.302 1.00 1.48 C ATOM 268 O ALA A 19 9.180 -1.279 -6.924 1.00 1.55 O ATOM 269 CB ALA A 19 10.415 -3.102 -8.980 1.00 2.13 C ATOM 0 H ALA A 19 8.766 -4.865 -9.128 1.00 1.77 H new ATOM 0 HA ALA A 19 10.177 -3.705 -6.900 1.00 1.78 H new ATOM 0 HB1 ALA A 19 10.965 -2.189 -8.753 1.00 2.13 H new ATOM 0 HB2 ALA A 19 11.119 -3.903 -9.204 1.00 2.13 H new ATOM 0 HB3 ALA A 19 9.772 -2.933 -9.844 1.00 2.13 H new ATOM 275 N LYS A 20 7.322 -2.487 -7.332 1.00 1.30 N ATOM 276 CA LYS A 20 6.331 -1.527 -6.827 1.00 1.14 C ATOM 277 C LYS A 20 5.674 -2.037 -5.537 1.00 0.96 C ATOM 278 O LYS A 20 5.033 -3.090 -5.529 1.00 1.03 O ATOM 279 CB LYS A 20 5.272 -1.233 -7.905 1.00 1.15 C ATOM 280 CG LYS A 20 5.844 -0.710 -9.234 1.00 1.47 C ATOM 281 CD LYS A 20 6.007 -1.799 -10.306 1.00 1.65 C ATOM 282 CE LYS A 20 6.402 -1.160 -11.641 1.00 1.95 C ATOM 283 NZ LYS A 20 6.621 -2.169 -12.702 1.00 2.63 N ATOM 0 H LYS A 20 6.888 -3.322 -7.726 1.00 1.30 H new ATOM 0 HA LYS A 20 6.848 -0.597 -6.589 1.00 1.14 H new ATOM 0 HB2 LYS A 20 4.708 -2.145 -8.100 1.00 1.15 H new ATOM 0 HB3 LYS A 20 4.567 -0.500 -7.514 1.00 1.15 H new ATOM 0 HG2 LYS A 20 5.189 0.072 -9.619 1.00 1.47 H new ATOM 0 HG3 LYS A 20 6.814 -0.249 -9.046 1.00 1.47 H new ATOM 0 HD2 LYS A 20 6.768 -2.516 -9.996 1.00 1.65 H new ATOM 0 HD3 LYS A 20 5.075 -2.353 -10.419 1.00 1.65 H new ATOM 0 HE2 LYS A 20 5.621 -0.468 -11.956 1.00 1.95 H new ATOM 0 HE3 LYS A 20 7.311 -0.574 -11.506 1.00 1.95 H new ATOM 0 HZ1 LYS A 20 6.886 -1.691 -13.587 1.00 2.63 H new ATOM 0 HZ2 LYS A 20 7.384 -2.814 -12.415 1.00 2.63 H new ATOM 0 HZ3 LYS A 20 5.746 -2.712 -12.851 1.00 2.63 H new ATOM 297 N ARG A 21 5.817 -1.271 -4.448 1.00 0.91 N ATOM 298 CA ARG A 21 5.129 -1.451 -3.153 1.00 0.89 C ATOM 299 C ARG A 21 5.137 -0.150 -2.344 1.00 0.90 C ATOM 300 O ARG A 21 5.914 0.757 -2.635 1.00 1.39 O ATOM 301 CB ARG A 21 5.751 -2.629 -2.365 1.00 1.39 C ATOM 302 CG ARG A 21 6.946 -2.239 -1.481 1.00 1.24 C ATOM 303 CD ARG A 21 7.648 -3.480 -0.923 1.00 1.77 C ATOM 304 NE ARG A 21 8.554 -3.115 0.173 1.00 1.82 N ATOM 305 CZ ARG A 21 9.483 -3.871 0.721 1.00 2.76 C ATOM 306 NH1 ARG A 21 9.647 -5.128 0.440 1.00 3.97 N ATOM 307 NH2 ARG A 21 10.284 -3.361 1.598 1.00 2.77 N ATOM 0 H ARG A 21 6.446 -0.468 -4.441 1.00 0.91 H new ATOM 0 HA ARG A 21 4.086 -1.702 -3.345 1.00 0.89 H new ATOM 0 HB2 ARG A 21 4.981 -3.077 -1.737 1.00 1.39 H new ATOM 0 HB3 ARG A 21 6.072 -3.394 -3.072 1.00 1.39 H new ATOM 0 HG2 ARG A 21 7.654 -1.647 -2.062 1.00 1.24 H new ATOM 0 HG3 ARG A 21 6.604 -1.610 -0.659 1.00 1.24 H new ATOM 0 HD2 ARG A 21 6.906 -4.194 -0.566 1.00 1.77 H new ATOM 0 HD3 ARG A 21 8.209 -3.974 -1.716 1.00 1.77 H new ATOM 0 HE ARG A 21 8.453 -2.173 0.551 1.00 1.82 H new ATOM 0 HH11 ARG A 21 9.037 -5.582 -0.240 1.00 3.97 H new ATOM 0 HH12 ARG A 21 10.386 -5.661 0.899 1.00 3.97 H new ATOM 0 HH21 ARG A 21 10.194 -2.380 1.861 1.00 2.77 H new ATOM 0 HH22 ARG A 21 11.006 -3.940 2.027 1.00 2.77 H new ATOM 321 N CYS A 22 4.360 -0.108 -1.266 1.00 0.78 N ATOM 322 CA CYS A 22 4.239 0.983 -0.298 1.00 0.88 C ATOM 323 C CYS A 22 5.547 1.732 0.045 1.00 1.10 C ATOM 324 O CYS A 22 5.630 2.937 -0.185 1.00 1.60 O ATOM 325 CB CYS A 22 3.543 0.352 0.910 1.00 0.85 C ATOM 326 SG CYS A 22 1.991 -0.330 0.249 1.00 0.62 S ATOM 0 H CYS A 22 3.753 -0.892 -1.026 1.00 0.78 H new ATOM 0 HA CYS A 22 3.661 1.803 -0.724 1.00 0.88 H new ATOM 0 HB2 CYS A 22 4.159 -0.428 1.358 1.00 0.85 H new ATOM 0 HB3 CYS A 22 3.351 1.092 1.687 1.00 0.85 H new ATOM 331 N GLY A 23 6.609 1.044 0.480 1.00 1.06 N ATOM 332 CA GLY A 23 7.920 1.659 0.761 1.00 1.21 C ATOM 333 C GLY A 23 8.604 2.403 -0.408 1.00 1.46 C ATOM 334 O GLY A 23 9.521 3.194 -0.177 1.00 1.97 O ATOM 0 H GLY A 23 6.587 0.038 0.649 1.00 1.06 H new ATOM 0 HA2 GLY A 23 7.796 2.362 1.585 1.00 1.21 H new ATOM 0 HA3 GLY A 23 8.595 0.877 1.108 1.00 1.21 H new ATOM 338 N THR A 24 8.161 2.200 -1.655 1.00 1.48 N ATOM 339 CA THR A 24 8.618 2.885 -2.887 1.00 1.90 C ATOM 340 C THR A 24 7.434 3.490 -3.678 1.00 1.63 C ATOM 341 O THR A 24 7.464 3.652 -4.902 1.00 1.97 O ATOM 342 CB THR A 24 9.561 1.977 -3.699 1.00 2.65 C ATOM 343 OG1 THR A 24 10.149 2.635 -4.805 1.00 3.12 O ATOM 344 CG2 THR A 24 8.858 0.733 -4.219 1.00 4.12 C ATOM 0 H THR A 24 7.431 1.515 -1.851 1.00 1.48 H new ATOM 0 HA THR A 24 9.223 3.750 -2.616 1.00 1.90 H new ATOM 0 HB THR A 24 10.342 1.697 -2.992 1.00 2.65 H new ATOM 0 HG1 THR A 24 9.486 3.218 -5.229 1.00 3.12 H new ATOM 0 HG21 THR A 24 9.564 0.126 -4.785 1.00 4.12 H new ATOM 0 HG22 THR A 24 8.473 0.155 -3.379 1.00 4.12 H new ATOM 0 HG23 THR A 24 8.032 1.026 -4.867 1.00 4.12 H new ATOM 352 N CYS A 25 6.356 3.844 -2.968 1.00 1.42 N ATOM 353 CA CYS A 25 5.152 4.477 -3.513 1.00 1.25 C ATOM 354 C CYS A 25 5.342 5.975 -3.825 1.00 1.66 C ATOM 355 O CYS A 25 6.419 6.551 -3.617 1.00 2.54 O ATOM 356 CB CYS A 25 4.022 4.193 -2.514 1.00 1.17 C ATOM 357 SG CYS A 25 2.435 4.914 -2.941 1.00 0.81 S ATOM 0 H CYS A 25 6.298 3.691 -1.961 1.00 1.42 H new ATOM 0 HA CYS A 25 4.904 4.056 -4.487 1.00 1.25 H new ATOM 0 HB2 CYS A 25 3.901 3.114 -2.422 1.00 1.17 H new ATOM 0 HB3 CYS A 25 4.321 4.565 -1.534 1.00 1.17 H new ATOM 362 N ARG A 26 4.273 6.632 -4.297 1.00 1.38 N ATOM 363 CA ARG A 26 4.218 8.099 -4.446 1.00 1.79 C ATOM 364 C ARG A 26 4.380 8.831 -3.110 1.00 1.99 C ATOM 365 O ARG A 26 4.780 9.990 -3.115 1.00 2.43 O ATOM 366 CB ARG A 26 2.997 8.563 -5.281 1.00 1.96 C ATOM 367 CG ARG A 26 1.802 9.250 -4.576 1.00 2.67 C ATOM 368 CD ARG A 26 0.641 8.339 -4.148 1.00 3.90 C ATOM 369 NE ARG A 26 0.965 7.439 -3.027 1.00 5.77 N ATOM 370 CZ ARG A 26 0.682 7.612 -1.749 1.00 7.28 C ATOM 371 NH1 ARG A 26 0.160 8.701 -1.267 1.00 7.40 N ATOM 372 NH2 ARG A 26 0.957 6.667 -0.902 1.00 9.15 N ATOM 0 H ARG A 26 3.416 6.161 -4.588 1.00 1.38 H new ATOM 0 HA ARG A 26 5.089 8.392 -5.033 1.00 1.79 H new ATOM 0 HB2 ARG A 26 3.365 9.251 -6.042 1.00 1.96 H new ATOM 0 HB3 ARG A 26 2.608 7.689 -5.803 1.00 1.96 H new ATOM 0 HG2 ARG A 26 2.177 9.763 -3.690 1.00 2.67 H new ATOM 0 HG3 ARG A 26 1.406 10.015 -5.244 1.00 2.67 H new ATOM 0 HD2 ARG A 26 -0.210 8.960 -3.867 1.00 3.90 H new ATOM 0 HD3 ARG A 26 0.329 7.739 -5.003 1.00 3.90 H new ATOM 0 HE ARG A 26 1.466 6.583 -3.266 1.00 5.77 H new ATOM 0 HH11 ARG A 26 -0.054 9.482 -1.887 1.00 7.40 H new ATOM 0 HH12 ARG A 26 -0.036 8.774 -0.269 1.00 7.40 H new ATOM 0 HH21 ARG A 26 1.388 5.801 -1.226 1.00 9.15 H new ATOM 0 HH22 ARG A 26 0.742 6.791 0.087 1.00 9.15 H new ATOM 386 N GLN A 27 4.126 8.148 -1.990 1.00 2.01 N ATOM 387 CA GLN A 27 4.418 8.629 -0.636 1.00 2.89 C ATOM 388 C GLN A 27 4.636 7.431 0.304 1.00 2.76 C ATOM 389 O GLN A 27 4.055 6.369 0.081 1.00 3.48 O ATOM 390 CB GLN A 27 3.230 9.476 -0.153 1.00 3.51 C ATOM 391 CG GLN A 27 3.509 10.379 1.052 1.00 5.20 C ATOM 392 CD GLN A 27 2.230 11.081 1.499 1.00 5.38 C ATOM 393 OE1 GLN A 27 1.597 10.713 2.482 1.00 5.69 O ATOM 394 NE2 GLN A 27 1.766 12.073 0.779 1.00 5.91 N ATOM 0 H GLN A 27 3.701 7.221 -2.000 1.00 2.01 H new ATOM 0 HA GLN A 27 5.324 9.235 -0.638 1.00 2.89 H new ATOM 0 HB2 GLN A 27 2.891 10.099 -0.981 1.00 3.51 H new ATOM 0 HB3 GLN A 27 2.408 8.806 0.100 1.00 3.51 H new ATOM 0 HG2 GLN A 27 3.912 9.786 1.873 1.00 5.20 H new ATOM 0 HG3 GLN A 27 4.266 11.119 0.792 1.00 5.20 H new ATOM 0 HE21 GLN A 27 2.281 12.392 -0.042 1.00 5.91 H new ATOM 0 HE22 GLN A 27 0.890 12.527 1.040 1.00 5.91 H new ATOM 403 N PHE A 28 5.417 7.605 1.371 1.00 2.80 N ATOM 404 CA PHE A 28 5.519 6.646 2.482 1.00 2.55 C ATOM 405 C PHE A 28 5.213 7.274 3.853 1.00 2.06 C ATOM 406 O PHE A 28 4.712 6.576 4.731 1.00 2.44 O ATOM 407 CB PHE A 28 6.905 5.984 2.457 1.00 2.99 C ATOM 408 CG PHE A 28 7.065 4.873 3.479 1.00 2.70 C ATOM 409 CD1 PHE A 28 6.238 3.736 3.406 1.00 1.49 C ATOM 410 CD2 PHE A 28 8.005 4.986 4.522 1.00 4.39 C ATOM 411 CE1 PHE A 28 6.336 2.730 4.382 1.00 1.37 C ATOM 412 CE2 PHE A 28 8.106 3.974 5.495 1.00 4.14 C ATOM 413 CZ PHE A 28 7.265 2.849 5.429 1.00 2.21 C ATOM 0 H PHE A 28 6.007 8.428 1.494 1.00 2.80 H new ATOM 0 HA PHE A 28 4.752 5.885 2.337 1.00 2.55 H new ATOM 0 HB2 PHE A 28 7.088 5.580 1.461 1.00 2.99 H new ATOM 0 HB3 PHE A 28 7.665 6.744 2.637 1.00 2.99 H new ATOM 0 HD1 PHE A 28 5.527 3.637 2.599 1.00 1.49 H new ATOM 0 HD2 PHE A 28 8.650 5.851 4.575 1.00 4.39 H new ATOM 0 HE1 PHE A 28 5.695 1.862 4.327 1.00 1.37 H new ATOM 0 HE2 PHE A 28 8.829 4.062 6.292 1.00 4.14 H new ATOM 0 HZ PHE A 28 7.333 2.078 6.182 1.00 2.21 H new ATOM 423 N ARG A 29 5.485 8.580 4.032 1.00 2.07 N ATOM 424 CA ARG A 29 5.253 9.370 5.260 1.00 1.75 C ATOM 425 C ARG A 29 5.647 8.576 6.524 1.00 1.83 C ATOM 426 O ARG A 29 4.774 8.104 7.262 1.00 1.77 O ATOM 427 CB ARG A 29 3.814 9.923 5.264 1.00 1.39 C ATOM 428 CG ARG A 29 3.556 10.969 6.367 1.00 1.99 C ATOM 429 CD ARG A 29 4.246 12.328 6.157 1.00 3.19 C ATOM 430 NE ARG A 29 3.569 13.157 5.138 1.00 3.18 N ATOM 431 CZ ARG A 29 3.873 13.304 3.860 1.00 3.69 C ATOM 432 NH1 ARG A 29 4.913 12.774 3.289 1.00 4.12 N ATOM 433 NH2 ARG A 29 3.136 14.023 3.073 1.00 4.46 N ATOM 0 H ARG A 29 5.894 9.144 3.287 1.00 2.07 H new ATOM 0 HA ARG A 29 5.910 10.240 5.272 1.00 1.75 H new ATOM 0 HB2 ARG A 29 3.604 10.372 4.293 1.00 1.39 H new ATOM 0 HB3 ARG A 29 3.116 9.095 5.390 1.00 1.39 H new ATOM 0 HG2 ARG A 29 2.481 11.134 6.445 1.00 1.99 H new ATOM 0 HG3 ARG A 29 3.885 10.556 7.321 1.00 1.99 H new ATOM 0 HD2 ARG A 29 4.270 12.869 7.103 1.00 3.19 H new ATOM 0 HD3 ARG A 29 5.281 12.163 5.857 1.00 3.19 H new ATOM 0 HE ARG A 29 2.760 13.686 5.464 1.00 3.18 H new ATOM 0 HH11 ARG A 29 5.558 12.201 3.834 1.00 4.12 H new ATOM 0 HH12 ARG A 29 5.085 12.931 2.296 1.00 4.12 H new ATOM 0 HH21 ARG A 29 2.304 14.488 3.437 1.00 4.46 H new ATOM 0 HH22 ARG A 29 3.388 14.124 2.090 1.00 4.46 H new ATOM 447 N PRO A 30 6.957 8.355 6.750 1.00 2.02 N ATOM 448 CA PRO A 30 7.469 7.391 7.725 1.00 1.98 C ATOM 449 C PRO A 30 7.024 7.704 9.170 1.00 1.83 C ATOM 450 O PRO A 30 6.713 8.855 9.481 1.00 1.84 O ATOM 451 CB PRO A 30 8.996 7.440 7.581 1.00 2.27 C ATOM 452 CG PRO A 30 9.253 8.848 7.048 1.00 3.17 C ATOM 453 CD PRO A 30 8.063 9.064 6.123 1.00 2.48 C ATOM 0 HA PRO A 30 7.071 6.395 7.529 1.00 1.98 H new ATOM 0 HB2 PRO A 30 9.496 7.274 8.535 1.00 2.27 H new ATOM 0 HB3 PRO A 30 9.360 6.677 6.893 1.00 2.27 H new ATOM 0 HG2 PRO A 30 9.286 9.587 7.849 1.00 3.17 H new ATOM 0 HG3 PRO A 30 10.201 8.915 6.514 1.00 3.17 H new ATOM 0 HD2 PRO A 30 7.838 10.125 6.012 1.00 2.48 H new ATOM 0 HD3 PRO A 30 8.265 8.675 5.125 1.00 2.48 H new ATOM 461 N PRO A 31 6.997 6.702 10.068 1.00 1.77 N ATOM 462 CA PRO A 31 7.383 5.311 9.828 1.00 1.78 C ATOM 463 C PRO A 31 6.313 4.445 9.138 1.00 1.70 C ATOM 464 O PRO A 31 6.660 3.354 8.686 1.00 1.74 O ATOM 465 CB PRO A 31 7.696 4.760 11.225 1.00 1.77 C ATOM 466 CG PRO A 31 6.737 5.534 12.125 1.00 1.65 C ATOM 467 CD PRO A 31 6.734 6.917 11.485 1.00 1.71 C ATOM 0 HA PRO A 31 8.221 5.279 9.132 1.00 1.78 H new ATOM 0 HB2 PRO A 31 7.524 3.685 11.282 1.00 1.77 H new ATOM 0 HB3 PRO A 31 8.736 4.931 11.502 1.00 1.77 H new ATOM 0 HG2 PRO A 31 5.742 5.089 12.136 1.00 1.65 H new ATOM 0 HG3 PRO A 31 7.084 5.565 13.158 1.00 1.65 H new ATOM 0 HD2 PRO A 31 5.775 7.414 11.633 1.00 1.71 H new ATOM 0 HD3 PRO A 31 7.496 7.556 11.931 1.00 1.71 H new ATOM 475 N SER A 32 5.033 4.851 9.101 1.00 1.63 N ATOM 476 CA SER A 32 3.938 3.889 8.875 1.00 1.65 C ATOM 477 C SER A 32 2.574 4.494 8.475 1.00 1.58 C ATOM 478 O SER A 32 1.570 4.156 9.106 1.00 1.99 O ATOM 479 CB SER A 32 3.786 3.038 10.154 1.00 1.82 C ATOM 480 OG SER A 32 3.400 3.848 11.254 1.00 2.48 O ATOM 0 H SER A 32 4.733 5.818 9.222 1.00 1.63 H new ATOM 0 HA SER A 32 4.225 3.297 8.006 1.00 1.65 H new ATOM 0 HB2 SER A 32 3.042 2.258 9.991 1.00 1.82 H new ATOM 0 HB3 SER A 32 4.728 2.538 10.378 1.00 1.82 H new ATOM 0 HG SER A 32 2.505 4.214 11.093 1.00 2.48 H new ATOM 486 N SER A 33 2.477 5.346 7.444 1.00 1.25 N ATOM 487 CA SER A 33 1.184 5.933 7.012 1.00 1.17 C ATOM 488 C SER A 33 0.853 5.736 5.522 1.00 1.09 C ATOM 489 O SER A 33 1.734 5.800 4.668 1.00 2.17 O ATOM 490 CB SER A 33 1.136 7.426 7.357 1.00 1.42 C ATOM 491 OG SER A 33 1.136 7.621 8.763 1.00 1.77 O ATOM 0 H SER A 33 3.276 5.649 6.888 1.00 1.25 H new ATOM 0 HA SER A 33 0.421 5.383 7.564 1.00 1.17 H new ATOM 0 HB2 SER A 33 1.994 7.933 6.915 1.00 1.42 H new ATOM 0 HB3 SER A 33 0.242 7.875 6.923 1.00 1.42 H new ATOM 0 HG SER A 33 1.107 8.581 8.960 1.00 1.77 H new ATOM 497 N CYS A 34 -0.435 5.566 5.192 1.00 0.91 N ATOM 498 CA CYS A 34 -0.986 5.693 3.831 1.00 0.73 C ATOM 499 C CYS A 34 -2.329 6.447 3.820 1.00 0.75 C ATOM 500 O CYS A 34 -3.065 6.459 4.813 1.00 0.96 O ATOM 501 CB CYS A 34 -1.096 4.310 3.165 1.00 0.65 C ATOM 502 SG CYS A 34 -1.782 4.397 1.481 1.00 0.50 S ATOM 0 H CYS A 34 -1.146 5.329 5.884 1.00 0.91 H new ATOM 0 HA CYS A 34 -0.293 6.295 3.243 1.00 0.73 H new ATOM 0 HB2 CYS A 34 -0.109 3.849 3.128 1.00 0.65 H new ATOM 0 HB3 CYS A 34 -1.726 3.665 3.777 1.00 0.65 H new ATOM 507 N ILE A 35 -2.635 7.069 2.679 1.00 0.85 N ATOM 508 CA ILE A 35 -3.900 7.767 2.382 1.00 1.11 C ATOM 509 C ILE A 35 -4.856 6.948 1.500 1.00 1.04 C ATOM 510 O ILE A 35 -6.009 7.347 1.312 1.00 1.37 O ATOM 511 CB ILE A 35 -3.640 9.150 1.752 1.00 1.51 C ATOM 512 CG1 ILE A 35 -3.004 9.006 0.352 1.00 2.27 C ATOM 513 CG2 ILE A 35 -2.824 10.033 2.712 1.00 2.07 C ATOM 514 CD1 ILE A 35 -2.788 10.347 -0.341 1.00 3.08 C ATOM 0 H ILE A 35 -1.981 7.105 1.897 1.00 0.85 H new ATOM 0 HA ILE A 35 -4.397 7.901 3.343 1.00 1.11 H new ATOM 0 HB ILE A 35 -4.590 9.661 1.597 1.00 1.51 H new ATOM 0 HG12 ILE A 35 -2.047 8.492 0.444 1.00 2.27 H new ATOM 0 HG13 ILE A 35 -3.644 8.380 -0.270 1.00 2.27 H new ATOM 0 HG21 ILE A 35 -2.649 11.006 2.252 1.00 2.07 H new ATOM 0 HG22 ILE A 35 -3.376 10.166 3.642 1.00 2.07 H new ATOM 0 HG23 ILE A 35 -1.868 9.554 2.923 1.00 2.07 H new ATOM 0 HD11 ILE A 35 -2.339 10.182 -1.320 1.00 3.08 H new ATOM 0 HD12 ILE A 35 -3.746 10.853 -0.462 1.00 3.08 H new ATOM 0 HD13 ILE A 35 -2.125 10.966 0.263 1.00 3.08 H new ATOM 526 N THR A 36 -4.392 5.835 0.930 1.00 0.82 N ATOM 527 CA THR A 36 -5.093 5.088 -0.129 1.00 1.11 C ATOM 528 C THR A 36 -5.851 3.878 0.417 1.00 1.19 C ATOM 529 O THR A 36 -6.931 3.546 -0.083 1.00 1.65 O ATOM 530 CB THR A 36 -4.081 4.644 -1.201 1.00 1.29 C ATOM 531 OG1 THR A 36 -3.323 5.746 -1.652 1.00 1.45 O ATOM 532 CG2 THR A 36 -4.733 4.047 -2.444 1.00 1.85 C ATOM 0 H THR A 36 -3.501 5.415 1.193 1.00 0.82 H new ATOM 0 HA THR A 36 -5.834 5.754 -0.571 1.00 1.11 H new ATOM 0 HB THR A 36 -3.469 3.887 -0.711 1.00 1.29 H new ATOM 0 HG1 THR A 36 -2.434 5.440 -1.928 1.00 1.45 H new ATOM 0 HG21 THR A 36 -3.961 3.757 -3.156 1.00 1.85 H new ATOM 0 HG22 THR A 36 -5.316 3.170 -2.163 1.00 1.85 H new ATOM 0 HG23 THR A 36 -5.389 4.787 -2.902 1.00 1.85 H new ATOM 540 N VAL A 37 -5.322 3.227 1.457 1.00 0.86 N ATOM 541 CA VAL A 37 -5.851 1.965 2.011 1.00 0.87 C ATOM 542 C VAL A 37 -5.666 1.904 3.536 1.00 0.92 C ATOM 543 O VAL A 37 -5.086 2.815 4.126 1.00 0.87 O ATOM 544 CB VAL A 37 -5.192 0.782 1.255 1.00 1.01 C ATOM 545 CG1 VAL A 37 -3.826 0.369 1.814 1.00 1.73 C ATOM 546 CG2 VAL A 37 -6.106 -0.444 1.162 1.00 2.29 C ATOM 0 H VAL A 37 -4.497 3.565 1.952 1.00 0.86 H new ATOM 0 HA VAL A 37 -6.928 1.903 1.857 1.00 0.87 H new ATOM 0 HB VAL A 37 -5.027 1.172 0.250 1.00 1.01 H new ATOM 0 HG11 VAL A 37 -3.431 -0.464 1.232 1.00 1.73 H new ATOM 0 HG12 VAL A 37 -3.138 1.212 1.754 1.00 1.73 H new ATOM 0 HG13 VAL A 37 -3.936 0.064 2.855 1.00 1.73 H new ATOM 0 HG21 VAL A 37 -5.593 -1.240 0.623 1.00 2.29 H new ATOM 0 HG22 VAL A 37 -6.357 -0.788 2.165 1.00 2.29 H new ATOM 0 HG23 VAL A 37 -7.020 -0.177 0.631 1.00 2.29 H new ATOM 556 N GLU A 38 -6.181 0.853 4.179 1.00 1.16 N ATOM 557 CA GLU A 38 -6.044 0.573 5.616 1.00 1.30 C ATOM 558 C GLU A 38 -4.626 0.844 6.185 1.00 1.05 C ATOM 559 O GLU A 38 -3.617 0.256 5.779 1.00 1.15 O ATOM 560 CB GLU A 38 -6.527 -0.862 5.918 1.00 1.90 C ATOM 561 CG GLU A 38 -5.920 -1.938 5.024 1.00 3.87 C ATOM 562 CD GLU A 38 -6.121 -3.306 5.662 1.00 5.32 C ATOM 563 OE1 GLU A 38 -7.279 -3.781 5.725 1.00 5.72 O ATOM 564 OE2 GLU A 38 -5.121 -3.931 6.092 1.00 6.61 O ATOM 0 H GLU A 38 -6.729 0.142 3.694 1.00 1.16 H new ATOM 0 HA GLU A 38 -6.684 1.284 6.139 1.00 1.30 H new ATOM 0 HB2 GLU A 38 -6.295 -1.098 6.957 1.00 1.90 H new ATOM 0 HB3 GLU A 38 -7.612 -0.895 5.818 1.00 1.90 H new ATOM 0 HG2 GLU A 38 -6.387 -1.913 4.039 1.00 3.87 H new ATOM 0 HG3 GLU A 38 -4.857 -1.746 4.878 1.00 3.87 H new ATOM 571 N SER A 39 -4.576 1.764 7.150 1.00 1.13 N ATOM 572 CA SER A 39 -3.377 2.400 7.717 1.00 1.52 C ATOM 573 C SER A 39 -3.532 2.574 9.247 1.00 2.14 C ATOM 574 O SER A 39 -4.655 2.855 9.682 1.00 2.64 O ATOM 575 CB SER A 39 -3.179 3.741 7.005 1.00 2.35 C ATOM 576 OG SER A 39 -2.066 4.464 7.496 1.00 3.23 O ATOM 0 H SER A 39 -5.429 2.111 7.589 1.00 1.13 H new ATOM 0 HA SER A 39 -2.496 1.777 7.562 1.00 1.52 H new ATOM 0 HB2 SER A 39 -3.049 3.564 5.937 1.00 2.35 H new ATOM 0 HB3 SER A 39 -4.079 4.345 7.121 1.00 2.35 H new ATOM 0 HG SER A 39 -2.292 5.416 7.549 1.00 3.23 H new ATOM 582 N PRO A 40 -2.488 2.429 10.101 1.00 2.37 N ATOM 583 CA PRO A 40 -1.051 2.336 9.798 1.00 2.15 C ATOM 584 C PRO A 40 -0.615 1.160 8.920 1.00 1.84 C ATOM 585 O PRO A 40 -1.214 0.081 8.970 1.00 1.86 O ATOM 586 CB PRO A 40 -0.339 2.266 11.156 1.00 2.55 C ATOM 587 CG PRO A 40 -1.286 3.013 12.083 1.00 4.01 C ATOM 588 CD PRO A 40 -2.647 2.585 11.545 1.00 3.22 C ATOM 0 HA PRO A 40 -0.787 3.207 9.198 1.00 2.15 H new ATOM 0 HB2 PRO A 40 -0.188 1.236 11.479 1.00 2.55 H new ATOM 0 HB3 PRO A 40 0.644 2.736 11.120 1.00 2.55 H new ATOM 0 HG2 PRO A 40 -1.149 2.726 13.126 1.00 4.01 H new ATOM 0 HG3 PRO A 40 -1.145 4.093 12.029 1.00 4.01 H new ATOM 0 HD2 PRO A 40 -2.970 1.650 12.004 1.00 3.22 H new ATOM 0 HD3 PRO A 40 -3.408 3.332 11.774 1.00 3.22 H new ATOM 596 N ILE A 41 0.445 1.382 8.139 1.00 1.75 N ATOM 597 CA ILE A 41 0.956 0.491 7.080 1.00 1.69 C ATOM 598 C ILE A 41 2.355 -0.071 7.416 1.00 1.70 C ATOM 599 O ILE A 41 3.032 0.445 8.312 1.00 1.76 O ATOM 600 CB ILE A 41 0.894 1.261 5.733 1.00 1.82 C ATOM 601 CG1 ILE A 41 0.850 0.324 4.514 1.00 2.16 C ATOM 602 CG2 ILE A 41 2.042 2.275 5.596 1.00 2.62 C ATOM 603 CD1 ILE A 41 0.457 1.035 3.216 1.00 3.39 C ATOM 0 H ILE A 41 1.003 2.231 8.228 1.00 1.75 H new ATOM 0 HA ILE A 41 0.329 -0.397 6.998 1.00 1.69 H new ATOM 0 HB ILE A 41 -0.045 1.813 5.751 1.00 1.82 H new ATOM 0 HG12 ILE A 41 1.829 -0.138 4.385 1.00 2.16 H new ATOM 0 HG13 ILE A 41 0.141 -0.480 4.708 1.00 2.16 H new ATOM 0 HG21 ILE A 41 1.960 2.791 4.639 1.00 2.62 H new ATOM 0 HG22 ILE A 41 1.984 3.002 6.406 1.00 2.62 H new ATOM 0 HG23 ILE A 41 2.997 1.752 5.645 1.00 2.62 H new ATOM 0 HD11 ILE A 41 0.445 0.316 2.397 1.00 3.39 H new ATOM 0 HD12 ILE A 41 -0.534 1.474 3.327 1.00 3.39 H new ATOM 0 HD13 ILE A 41 1.180 1.821 2.999 1.00 3.39 H new ATOM 615 N SER A 42 2.797 -1.123 6.719 1.00 1.78 N ATOM 616 CA SER A 42 4.163 -1.673 6.795 1.00 1.91 C ATOM 617 C SER A 42 5.074 -1.110 5.686 1.00 1.97 C ATOM 618 O SER A 42 4.645 -0.289 4.877 1.00 2.44 O ATOM 619 CB SER A 42 4.088 -3.209 6.757 1.00 2.04 C ATOM 620 OG SER A 42 3.961 -3.691 5.436 1.00 2.13 O ATOM 0 H SER A 42 2.201 -1.633 6.067 1.00 1.78 H new ATOM 0 HA SER A 42 4.618 -1.365 7.737 1.00 1.91 H new ATOM 0 HB2 SER A 42 4.984 -3.629 7.213 1.00 2.04 H new ATOM 0 HB3 SER A 42 3.239 -3.547 7.351 1.00 2.04 H new ATOM 0 HG SER A 42 3.918 -4.670 5.448 1.00 2.13 H new ATOM 626 N GLU A 43 6.325 -1.580 5.578 1.00 1.67 N ATOM 627 CA GLU A 43 7.200 -1.302 4.423 1.00 1.68 C ATOM 628 C GLU A 43 6.645 -1.845 3.082 1.00 1.34 C ATOM 629 O GLU A 43 7.145 -1.510 2.004 1.00 1.35 O ATOM 630 CB GLU A 43 8.609 -1.869 4.718 1.00 1.92 C ATOM 631 CG GLU A 43 8.692 -3.396 4.864 1.00 1.78 C ATOM 632 CD GLU A 43 10.118 -3.890 5.181 1.00 2.60 C ATOM 633 OE1 GLU A 43 10.716 -4.684 4.410 1.00 3.35 O ATOM 634 OE2 GLU A 43 10.657 -3.534 6.257 1.00 3.54 O ATOM 0 H GLU A 43 6.762 -2.165 6.290 1.00 1.67 H new ATOM 0 HA GLU A 43 7.248 -0.221 4.294 1.00 1.68 H new ATOM 0 HB2 GLU A 43 9.280 -1.561 3.916 1.00 1.92 H new ATOM 0 HB3 GLU A 43 8.980 -1.413 5.636 1.00 1.92 H new ATOM 0 HG2 GLU A 43 8.016 -3.718 5.657 1.00 1.78 H new ATOM 0 HG3 GLU A 43 8.347 -3.864 3.942 1.00 1.78 H new ATOM 641 N ASN A 44 5.620 -2.698 3.139 1.00 1.40 N ATOM 642 CA ASN A 44 5.226 -3.657 2.114 1.00 1.53 C ATOM 643 C ASN A 44 3.710 -3.603 1.824 1.00 1.91 C ATOM 644 O ASN A 44 2.938 -2.984 2.557 1.00 3.68 O ATOM 645 CB ASN A 44 5.703 -5.025 2.638 1.00 1.74 C ATOM 646 CG ASN A 44 5.734 -6.157 1.657 1.00 1.48 C ATOM 647 OD1 ASN A 44 5.556 -6.011 0.454 1.00 2.82 O ATOM 648 ND2 ASN A 44 5.962 -7.320 2.202 1.00 1.87 N ATOM 0 H ASN A 44 5.008 -2.737 3.954 1.00 1.40 H new ATOM 0 HA ASN A 44 5.680 -3.437 1.148 1.00 1.53 H new ATOM 0 HB2 ASN A 44 6.707 -4.901 3.043 1.00 1.74 H new ATOM 0 HB3 ASN A 44 5.058 -5.314 3.468 1.00 1.74 H new ATOM 0 HD21 ASN A 44 5.998 -8.157 1.621 1.00 1.87 H new ATOM 0 HD22 ASN A 44 6.104 -7.392 3.209 1.00 1.87 H new ATOM 655 N GLY A 45 3.279 -4.255 0.741 1.00 0.84 N ATOM 656 CA GLY A 45 1.878 -4.305 0.311 1.00 0.99 C ATOM 657 C GLY A 45 1.702 -4.067 -1.187 1.00 0.99 C ATOM 658 O GLY A 45 1.576 -5.038 -1.932 1.00 1.63 O ATOM 0 H GLY A 45 3.906 -4.773 0.126 1.00 0.84 H new ATOM 0 HA2 GLY A 45 1.459 -5.277 0.570 1.00 0.99 H new ATOM 0 HA3 GLY A 45 1.308 -3.556 0.861 1.00 0.99 H new ATOM 662 N TRP A 46 1.755 -2.799 -1.619 1.00 0.89 N ATOM 663 CA TRP A 46 1.208 -2.278 -2.891 1.00 0.78 C ATOM 664 C TRP A 46 -0.330 -2.167 -2.913 1.00 0.76 C ATOM 665 O TRP A 46 -1.034 -2.898 -2.214 1.00 0.99 O ATOM 666 CB TRP A 46 1.724 -3.042 -4.131 1.00 0.82 C ATOM 667 CG TRP A 46 1.531 -2.333 -5.438 1.00 0.95 C ATOM 668 CD1 TRP A 46 2.217 -1.252 -5.877 1.00 1.20 C ATOM 669 CD2 TRP A 46 0.543 -2.620 -6.475 1.00 0.99 C ATOM 670 NE1 TRP A 46 1.744 -0.871 -7.119 1.00 1.33 N ATOM 671 CE2 TRP A 46 0.703 -1.674 -7.531 1.00 1.20 C ATOM 672 CE3 TRP A 46 -0.485 -3.577 -6.615 1.00 1.04 C ATOM 673 CZ2 TRP A 46 -0.108 -1.684 -8.673 1.00 1.35 C ATOM 674 CZ3 TRP A 46 -1.299 -3.604 -7.763 1.00 1.27 C ATOM 675 CH2 TRP A 46 -1.113 -2.661 -8.787 1.00 1.37 C ATOM 0 H TRP A 46 2.202 -2.068 -1.066 1.00 0.89 H new ATOM 0 HA TRP A 46 1.594 -1.260 -2.948 1.00 0.78 H new ATOM 0 HB2 TRP A 46 2.787 -3.244 -3.998 1.00 0.82 H new ATOM 0 HB3 TRP A 46 1.220 -4.007 -4.180 1.00 0.82 H new ATOM 0 HD1 TRP A 46 3.014 -0.761 -5.338 1.00 1.20 H new ATOM 0 HE1 TRP A 46 2.119 -0.093 -7.662 1.00 1.33 H new ATOM 0 HE3 TRP A 46 -0.650 -4.300 -5.829 1.00 1.04 H new ATOM 0 HZ2 TRP A 46 0.036 -0.952 -9.454 1.00 1.35 H new ATOM 0 HZ3 TRP A 46 -2.071 -4.354 -7.857 1.00 1.27 H new ATOM 0 HH2 TRP A 46 -1.743 -2.686 -9.664 1.00 1.37 H new ATOM 686 N CYS A 47 -0.852 -1.270 -3.755 1.00 0.72 N ATOM 687 CA CYS A 47 -2.272 -1.123 -4.087 1.00 0.72 C ATOM 688 C CYS A 47 -2.445 -0.586 -5.522 1.00 0.82 C ATOM 689 O CYS A 47 -1.489 -0.093 -6.123 1.00 1.25 O ATOM 690 CB CYS A 47 -2.914 -0.188 -3.058 1.00 0.73 C ATOM 691 SG CYS A 47 -2.552 1.535 -3.435 1.00 0.67 S ATOM 0 H CYS A 47 -0.268 -0.594 -4.247 1.00 0.72 H new ATOM 0 HA CYS A 47 -2.767 -2.094 -4.051 1.00 0.72 H new ATOM 0 HB2 CYS A 47 -3.993 -0.342 -3.045 1.00 0.73 H new ATOM 0 HB3 CYS A 47 -2.546 -0.431 -2.061 1.00 0.73 H new ATOM 696 N ARG A 48 -3.656 -0.661 -6.086 1.00 0.88 N ATOM 697 CA ARG A 48 -3.929 -0.341 -7.505 1.00 1.07 C ATOM 698 C ARG A 48 -4.007 1.158 -7.839 1.00 1.22 C ATOM 699 O ARG A 48 -4.031 1.487 -9.025 1.00 1.64 O ATOM 700 CB ARG A 48 -5.171 -1.112 -7.983 1.00 1.31 C ATOM 701 CG ARG A 48 -4.948 -2.631 -7.896 1.00 1.47 C ATOM 702 CD ARG A 48 -6.141 -3.416 -8.443 1.00 2.13 C ATOM 703 NE ARG A 48 -5.928 -4.871 -8.317 1.00 3.04 N ATOM 704 CZ ARG A 48 -5.215 -5.644 -9.117 1.00 4.13 C ATOM 705 NH1 ARG A 48 -4.557 -5.190 -10.142 1.00 5.11 N ATOM 706 NH2 ARG A 48 -5.138 -6.918 -8.887 1.00 5.13 N ATOM 0 H ARG A 48 -4.488 -0.948 -5.570 1.00 0.88 H new ATOM 0 HA ARG A 48 -3.055 -0.675 -8.064 1.00 1.07 H new ATOM 0 HB2 ARG A 48 -6.032 -0.833 -7.376 1.00 1.31 H new ATOM 0 HB3 ARG A 48 -5.402 -0.834 -9.011 1.00 1.31 H new ATOM 0 HG2 ARG A 48 -4.051 -2.899 -8.454 1.00 1.47 H new ATOM 0 HG3 ARG A 48 -4.773 -2.913 -6.858 1.00 1.47 H new ATOM 0 HD2 ARG A 48 -7.045 -3.131 -7.905 1.00 2.13 H new ATOM 0 HD3 ARG A 48 -6.299 -3.159 -9.490 1.00 2.13 H new ATOM 0 HE ARG A 48 -6.380 -5.330 -7.526 1.00 3.04 H new ATOM 0 HH11 ARG A 48 -4.576 -4.194 -10.360 1.00 5.11 H new ATOM 0 HH12 ARG A 48 -4.021 -5.830 -10.728 1.00 5.11 H new ATOM 0 HH21 ARG A 48 -5.628 -7.323 -8.089 1.00 5.13 H new ATOM 0 HH22 ARG A 48 -4.588 -7.515 -9.504 1.00 5.13 H new ATOM 720 N LEU A 49 -4.006 2.032 -6.820 1.00 1.24 N ATOM 721 CA LEU A 49 -3.735 3.484 -6.858 1.00 1.52 C ATOM 722 C LEU A 49 -4.121 4.198 -8.172 1.00 2.14 C ATOM 723 O LEU A 49 -3.330 4.252 -9.117 1.00 2.68 O ATOM 724 CB LEU A 49 -2.240 3.672 -6.516 1.00 2.64 C ATOM 725 CG LEU A 49 -1.725 5.124 -6.481 1.00 3.98 C ATOM 726 CD1 LEU A 49 -2.368 5.941 -5.360 1.00 4.41 C ATOM 727 CD2 LEU A 49 -0.210 5.127 -6.278 1.00 5.53 C ATOM 0 H LEU A 49 -4.211 1.720 -5.871 1.00 1.24 H new ATOM 0 HA LEU A 49 -4.382 3.967 -6.126 1.00 1.52 H new ATOM 0 HB2 LEU A 49 -2.052 3.219 -5.543 1.00 2.64 H new ATOM 0 HB3 LEU A 49 -1.650 3.117 -7.245 1.00 2.64 H new ATOM 0 HG LEU A 49 -1.992 5.582 -7.433 1.00 3.98 H new ATOM 0 HD11 LEU A 49 -1.973 6.957 -5.377 1.00 4.41 H new ATOM 0 HD12 LEU A 49 -3.448 5.970 -5.504 1.00 4.41 H new ATOM 0 HD13 LEU A 49 -2.142 5.480 -4.398 1.00 4.41 H new ATOM 0 HD21 LEU A 49 0.152 6.155 -6.254 1.00 5.53 H new ATOM 0 HD22 LEU A 49 0.032 4.635 -5.336 1.00 5.53 H new ATOM 0 HD23 LEU A 49 0.268 4.593 -7.099 1.00 5.53 H new ATOM 739 N TYR A 50 -5.304 4.813 -8.229 1.00 3.45 N ATOM 740 CA TYR A 50 -5.798 5.472 -9.453 1.00 4.92 C ATOM 741 C TYR A 50 -5.414 6.968 -9.575 1.00 4.97 C ATOM 742 O TYR A 50 -5.646 7.593 -10.618 1.00 5.27 O ATOM 743 CB TYR A 50 -7.297 5.168 -9.608 1.00 6.55 C ATOM 744 CG TYR A 50 -7.621 3.678 -9.569 1.00 7.22 C ATOM 745 CD1 TYR A 50 -7.063 2.806 -10.526 1.00 8.31 C ATOM 746 CD2 TYR A 50 -8.430 3.149 -8.541 1.00 7.44 C ATOM 747 CE1 TYR A 50 -7.309 1.421 -10.458 1.00 9.41 C ATOM 748 CE2 TYR A 50 -8.665 1.761 -8.459 1.00 8.65 C ATOM 749 CZ TYR A 50 -8.100 0.892 -9.418 1.00 9.55 C ATOM 750 OH TYR A 50 -8.303 -0.451 -9.339 1.00 10.97 O ATOM 0 H TYR A 50 -5.946 4.872 -7.439 1.00 3.45 H new ATOM 0 HA TYR A 50 -5.279 5.047 -10.312 1.00 4.92 H new ATOM 0 HB2 TYR A 50 -7.846 5.672 -8.813 1.00 6.55 H new ATOM 0 HB3 TYR A 50 -7.649 5.584 -10.552 1.00 6.55 H new ATOM 0 HD1 TYR A 50 -6.443 3.203 -11.316 1.00 8.31 H new ATOM 0 HD2 TYR A 50 -8.872 3.812 -7.812 1.00 7.44 H new ATOM 0 HE1 TYR A 50 -6.890 0.762 -11.205 1.00 9.41 H new ATOM 0 HE2 TYR A 50 -9.277 1.363 -7.663 1.00 8.65 H new ATOM 0 HH TYR A 50 -8.869 -0.651 -8.565 1.00 10.97 H new ATOM 760 N ALA A 51 -4.764 7.528 -8.549 1.00 4.97 N ATOM 761 CA ALA A 51 -4.125 8.849 -8.549 1.00 5.09 C ATOM 762 C ALA A 51 -2.753 8.866 -9.273 1.00 5.06 C ATOM 763 O ALA A 51 -2.234 7.820 -9.678 1.00 5.08 O ATOM 764 CB ALA A 51 -4.002 9.309 -7.089 1.00 4.97 C ATOM 0 H ALA A 51 -4.664 7.050 -7.653 1.00 4.97 H new ATOM 0 HA ALA A 51 -4.746 9.541 -9.117 1.00 5.09 H new ATOM 0 HB1 ALA A 51 -3.529 10.291 -7.055 1.00 4.97 H new ATOM 0 HB2 ALA A 51 -4.994 9.368 -6.641 1.00 4.97 H new ATOM 0 HB3 ALA A 51 -3.395 8.595 -6.532 1.00 4.97 H new ATOM 770 N GLY A 52 -2.160 10.056 -9.436 1.00 5.31 N ATOM 771 CA GLY A 52 -0.829 10.261 -10.016 1.00 5.45 C ATOM 772 C GLY A 52 0.330 9.723 -9.159 1.00 4.93 C ATOM 773 O GLY A 52 0.258 9.714 -7.926 1.00 5.63 O ATOM 0 H GLY A 52 -2.609 10.929 -9.159 1.00 5.31 H new ATOM 0 HA2 GLY A 52 -0.795 9.780 -10.994 1.00 5.45 H new ATOM 0 HA3 GLY A 52 -0.678 11.328 -10.180 1.00 5.45 H new ATOM 777 N LYS A 53 1.403 9.270 -9.825 1.00 4.39 N ATOM 778 CA LYS A 53 2.589 8.617 -9.250 1.00 4.15 C ATOM 779 C LYS A 53 3.802 9.560 -9.221 1.00 4.30 C ATOM 780 O LYS A 53 3.720 10.749 -9.542 1.00 5.28 O ATOM 781 CB LYS A 53 2.889 7.281 -9.984 1.00 4.81 C ATOM 782 CG LYS A 53 1.919 6.140 -9.638 1.00 6.33 C ATOM 783 CD LYS A 53 0.681 6.203 -10.523 1.00 7.15 C ATOM 784 CE LYS A 53 -0.348 5.132 -10.165 1.00 9.12 C ATOM 785 NZ LYS A 53 -1.588 5.351 -10.936 1.00 10.58 N ATOM 0 H LYS A 53 1.470 9.355 -10.839 1.00 4.39 H new ATOM 0 HA LYS A 53 2.372 8.374 -8.210 1.00 4.15 H new ATOM 0 HB2 LYS A 53 2.858 7.456 -11.059 1.00 4.81 H new ATOM 0 HB3 LYS A 53 3.904 6.966 -9.741 1.00 4.81 H new ATOM 0 HG2 LYS A 53 2.417 5.179 -9.768 1.00 6.33 H new ATOM 0 HG3 LYS A 53 1.627 6.208 -8.590 1.00 6.33 H new ATOM 0 HD2 LYS A 53 0.223 7.188 -10.432 1.00 7.15 H new ATOM 0 HD3 LYS A 53 0.977 6.084 -11.565 1.00 7.15 H new ATOM 0 HE2 LYS A 53 0.054 4.142 -10.380 1.00 9.12 H new ATOM 0 HE3 LYS A 53 -0.563 5.164 -9.097 1.00 9.12 H new ATOM 0 HZ1 LYS A 53 -2.356 4.781 -10.527 1.00 10.58 H new ATOM 0 HZ2 LYS A 53 -1.847 6.358 -10.899 1.00 10.58 H new ATOM 0 HZ3 LYS A 53 -1.436 5.069 -11.925 1.00 10.58 H new ATOM 799 N ALA A 54 4.923 8.975 -8.804 1.00 4.68 N ATOM 800 CA ALA A 54 6.256 9.583 -8.690 1.00 5.92 C ATOM 801 C ALA A 54 7.389 8.678 -9.209 1.00 6.70 C ATOM 802 O ALA A 54 7.182 7.445 -9.328 1.00 7.36 O ATOM 803 CB ALA A 54 6.478 10.010 -7.230 1.00 7.25 C ATOM 0 H ALA A 54 4.929 7.997 -8.516 1.00 4.68 H new ATOM 0 HA ALA A 54 6.289 10.459 -9.338 1.00 5.92 H new ATOM 0 HB1 ALA A 54 7.464 10.463 -7.129 1.00 7.25 H new ATOM 0 HB2 ALA A 54 5.715 10.733 -6.942 1.00 7.25 H new ATOM 0 HB3 ALA A 54 6.413 9.136 -6.581 1.00 7.25 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 -0.806 3.108 -0.004 1.00 0.50 FE HETATM 811 FE2 SF4 A 101 0.650 3.205 -2.052 1.00 0.75 FE HETATM 812 FE3 SF4 A 101 0.683 1.268 -0.409 1.00 0.58 FE HETATM 813 FE4 SF4 A 101 -1.145 1.556 -1.969 1.00 0.84 FE HETATM 814 S1 SF4 A 101 0.885 1.038 -2.655 1.00 0.91 S HETATM 815 S2 SF4 A 101 -1.366 0.936 0.197 1.00 0.73 S HETATM 816 S3 SF4 A 101 -1.452 3.777 -2.080 1.00 0.82 S HETATM 817 S4 SF4 A 101 1.383 3.328 0.111 1.00 0.57 S