USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 401 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 47 HIS :FLIP no HD1:sc= -0.071 F(o=-1,f=0.018) USER MOD Set 1.2: A 48 GLN :FLIP amide:sc= 0.0894 X(o=-0.32,f=0.018) USER MOD Set 2.1: A 25 THR OG1 : rot -19:sc= -0.172 USER MOD Set 2.2: A 27 LYS NZ :NH3+ 176:sc= 0.143 (180deg=-2.56!) USER MOD Set 2.3: A 29 THR OG1 : rot -80:sc= 0.809 USER MOD Set 3.1: A 7 LYS NZ :NH3+ -115:sc= 0.952 (180deg=-1.48) USER MOD Set 3.2: A 20 TYR OH : rot 93:sc= 1.84 USER MOD Single : A 1 SER N :NH3+ -143:sc= 0.73 (180deg=0.098) USER MOD Single : A 1 SER OG : rot 117:sc= 0.801 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 1.12 (180deg=1.12) USER MOD Single : A 13 LYS NZ :NH3+ 136:sc= 3.06 (180deg=-1.49!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -27:sc= 0.0379 USER MOD Single : A 33 TYR OH : rot -32:sc= 1.22 USER MOD Single : A 39 ASN : amide:sc= 0.534 K(o=0.53,f=-3.2!) USER MOD Single : A 41 ASN : amide:sc= 2.99 K(o=3,f=-7.6!) USER MOD Single : A 42 ASN : amide:sc= 0.133 K(o=0.13,f=-7.7!) USER MOD Single : A 45 THR OG1 : rot -160:sc= 0.606 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.014 0.685 2.789 1.00 2.75 N ATOM 2 CA SER A 1 -13.195 -0.402 2.236 1.00 1.90 C ATOM 3 C SER A 1 -11.748 -0.129 2.636 1.00 1.31 C ATOM 4 O SER A 1 -11.495 0.926 3.219 1.00 1.31 O ATOM 5 CB SER A 1 -13.393 -0.400 0.715 1.00 2.50 C ATOM 6 OG SER A 1 -13.640 0.946 0.338 1.00 3.13 O ATOM 0 H1 SER A 1 -14.927 0.304 3.108 1.00 2.75 H new ATOM 0 H2 SER A 1 -13.519 1.117 3.595 1.00 2.75 H new ATOM 0 H3 SER A 1 -14.177 1.405 2.056 1.00 2.75 H new ATOM 0 HA SER A 1 -13.475 -1.386 2.613 1.00 1.90 H new ATOM 0 HB2 SER A 1 -12.509 -0.788 0.209 1.00 2.50 H new ATOM 0 HB3 SER A 1 -14.228 -1.041 0.433 1.00 2.50 H new ATOM 0 HG SER A 1 -12.925 1.256 -0.256 1.00 3.13 H new ATOM 14 N ILE A 2 -10.825 -1.044 2.321 1.00 0.99 N ATOM 15 CA ILE A 2 -9.392 -0.868 2.560 1.00 0.80 C ATOM 16 C ILE A 2 -8.859 0.440 1.963 1.00 0.76 C ATOM 17 O ILE A 2 -7.881 0.982 2.471 1.00 0.96 O ATOM 18 CB ILE A 2 -8.596 -2.104 2.092 1.00 0.75 C ATOM 19 CG1 ILE A 2 -8.855 -2.462 0.616 1.00 0.80 C ATOM 20 CG2 ILE A 2 -8.914 -3.289 3.011 1.00 0.93 C ATOM 21 CD1 ILE A 2 -8.236 -3.808 0.222 1.00 1.92 C ATOM 0 H ILE A 2 -11.057 -1.938 1.888 1.00 0.99 H new ATOM 0 HA ILE A 2 -9.246 -0.782 3.637 1.00 0.80 H new ATOM 0 HB ILE A 2 -7.535 -1.861 2.158 1.00 0.75 H new ATOM 0 HG12 ILE A 2 -9.930 -2.493 0.436 1.00 0.80 H new ATOM 0 HG13 ILE A 2 -8.448 -1.678 -0.022 1.00 0.80 H new ATOM 0 HG21 ILE A 2 -8.353 -4.164 2.683 1.00 0.93 H new ATOM 0 HG22 ILE A 2 -8.634 -3.041 4.035 1.00 0.93 H new ATOM 0 HG23 ILE A 2 -9.981 -3.506 2.969 1.00 0.93 H new ATOM 0 HD11 ILE A 2 -8.448 -4.013 -0.827 1.00 1.92 H new ATOM 0 HD12 ILE A 2 -7.157 -3.771 0.374 1.00 1.92 H new ATOM 0 HD13 ILE A 2 -8.662 -4.599 0.839 1.00 1.92 H new ATOM 33 N CYS A 3 -9.558 0.993 0.961 1.00 0.77 N ATOM 34 CA CYS A 3 -9.401 2.372 0.493 1.00 0.89 C ATOM 35 C CYS A 3 -9.070 3.324 1.652 1.00 0.82 C ATOM 36 O CYS A 3 -8.230 4.204 1.518 1.00 0.91 O ATOM 37 CB CYS A 3 -10.711 2.871 -0.139 1.00 1.07 C ATOM 38 SG CYS A 3 -11.271 2.206 -1.730 1.00 1.57 S ATOM 0 H CYS A 3 -10.267 0.476 0.441 1.00 0.77 H new ATOM 0 HA CYS A 3 -8.587 2.369 -0.232 1.00 0.89 H new ATOM 0 HB2 CYS A 3 -11.507 2.691 0.584 1.00 1.07 H new ATOM 0 HB3 CYS A 3 -10.623 3.951 -0.254 1.00 1.07 H new ATOM 43 N SER A 4 -9.748 3.162 2.791 1.00 0.82 N ATOM 44 CA SER A 4 -9.670 4.118 3.885 1.00 0.93 C ATOM 45 C SER A 4 -8.334 4.095 4.636 1.00 0.83 C ATOM 46 O SER A 4 -8.064 5.031 5.386 1.00 1.03 O ATOM 47 CB SER A 4 -10.836 3.894 4.861 1.00 1.08 C ATOM 48 OG SER A 4 -11.377 5.131 5.276 1.00 1.40 O ATOM 0 H SER A 4 -10.361 2.368 2.975 1.00 0.82 H new ATOM 0 HA SER A 4 -9.742 5.108 3.434 1.00 0.93 H new ATOM 0 HB2 SER A 4 -11.610 3.294 4.381 1.00 1.08 H new ATOM 0 HB3 SER A 4 -10.489 3.332 5.728 1.00 1.08 H new ATOM 0 HG SER A 4 -12.119 4.972 5.896 1.00 1.40 H new ATOM 54 N GLU A 5 -7.516 3.043 4.510 1.00 0.77 N ATOM 55 CA GLU A 5 -6.264 2.996 5.246 1.00 0.84 C ATOM 56 C GLU A 5 -5.238 3.967 4.641 1.00 1.07 C ATOM 57 O GLU A 5 -5.148 4.044 3.418 1.00 1.31 O ATOM 58 CB GLU A 5 -5.667 1.596 5.164 1.00 1.02 C ATOM 59 CG GLU A 5 -6.512 0.447 5.721 1.00 1.17 C ATOM 60 CD GLU A 5 -5.585 -0.722 6.008 1.00 2.07 C ATOM 61 OE1 GLU A 5 -4.875 -0.600 7.034 1.00 2.90 O ATOM 62 OE2 GLU A 5 -5.470 -1.642 5.167 1.00 3.03 O ATOM 0 H GLU A 5 -7.699 2.233 3.917 1.00 0.77 H new ATOM 0 HA GLU A 5 -6.478 3.271 6.279 1.00 0.84 H new ATOM 0 HB2 GLU A 5 -5.450 1.381 4.118 1.00 1.02 H new ATOM 0 HB3 GLU A 5 -4.714 1.603 5.692 1.00 1.02 H new ATOM 0 HG2 GLU A 5 -7.026 0.758 6.631 1.00 1.17 H new ATOM 0 HG3 GLU A 5 -7.280 0.157 5.004 1.00 1.17 H new ATOM 69 N PRO A 6 -4.404 4.630 5.455 1.00 1.10 N ATOM 70 CA PRO A 6 -3.221 5.333 4.983 1.00 1.19 C ATOM 71 C PRO A 6 -2.083 4.333 4.732 1.00 1.11 C ATOM 72 O PRO A 6 -2.239 3.131 4.967 1.00 1.16 O ATOM 73 CB PRO A 6 -2.877 6.286 6.130 1.00 1.32 C ATOM 74 CG PRO A 6 -3.255 5.469 7.366 1.00 1.24 C ATOM 75 CD PRO A 6 -4.488 4.689 6.903 1.00 1.07 C ATOM 0 HA PRO A 6 -3.379 5.861 4.043 1.00 1.19 H new ATOM 0 HB2 PRO A 6 -1.821 6.556 6.130 1.00 1.32 H new ATOM 0 HB3 PRO A 6 -3.444 7.215 6.069 1.00 1.32 H new ATOM 0 HG2 PRO A 6 -2.448 4.803 7.671 1.00 1.24 H new ATOM 0 HG3 PRO A 6 -3.480 6.109 8.219 1.00 1.24 H new ATOM 0 HD2 PRO A 6 -4.501 3.688 7.334 1.00 1.07 H new ATOM 0 HD3 PRO A 6 -5.405 5.185 7.221 1.00 1.07 H new ATOM 83 N LYS A 7 -0.913 4.824 4.308 1.00 1.13 N ATOM 84 CA LYS A 7 0.293 3.998 4.244 1.00 0.91 C ATOM 85 C LYS A 7 0.698 3.533 5.636 1.00 0.80 C ATOM 86 O LYS A 7 0.763 4.313 6.583 1.00 0.82 O ATOM 87 CB LYS A 7 1.441 4.775 3.576 1.00 0.90 C ATOM 88 CG LYS A 7 2.768 4.052 3.393 1.00 0.76 C ATOM 89 CD LYS A 7 3.927 5.074 3.325 1.00 1.49 C ATOM 90 CE LYS A 7 3.821 6.088 2.167 1.00 2.37 C ATOM 91 NZ LYS A 7 2.898 7.218 2.430 1.00 2.61 N ATOM 0 H LYS A 7 -0.778 5.789 4.005 1.00 1.13 H new ATOM 0 HA LYS A 7 0.076 3.117 3.640 1.00 0.91 H new ATOM 0 HB2 LYS A 7 1.099 5.102 2.594 1.00 0.90 H new ATOM 0 HB3 LYS A 7 1.626 5.673 4.165 1.00 0.90 H new ATOM 0 HG2 LYS A 7 2.931 3.361 4.220 1.00 0.76 H new ATOM 0 HG3 LYS A 7 2.744 3.457 2.480 1.00 0.76 H new ATOM 0 HD2 LYS A 7 3.968 5.621 4.267 1.00 1.49 H new ATOM 0 HD3 LYS A 7 4.868 4.531 3.231 1.00 1.49 H new ATOM 0 HE2 LYS A 7 4.813 6.486 1.956 1.00 2.37 H new ATOM 0 HE3 LYS A 7 3.490 5.565 1.270 1.00 2.37 H new ATOM 0 HZ1 LYS A 7 2.096 7.172 1.770 1.00 2.61 H new ATOM 0 HZ2 LYS A 7 2.546 7.159 3.407 1.00 2.61 H new ATOM 0 HZ3 LYS A 7 3.404 8.117 2.298 1.00 2.61 H new ATOM 105 N LYS A 8 1.022 2.245 5.718 1.00 0.92 N ATOM 106 CA LYS A 8 1.627 1.583 6.849 1.00 0.94 C ATOM 107 C LYS A 8 2.662 0.625 6.273 1.00 0.98 C ATOM 108 O LYS A 8 2.331 -0.115 5.354 1.00 1.23 O ATOM 109 CB LYS A 8 0.554 0.843 7.654 1.00 1.13 C ATOM 110 CG LYS A 8 -0.777 1.591 7.790 1.00 2.26 C ATOM 111 CD LYS A 8 -1.750 0.777 8.652 1.00 2.78 C ATOM 112 CE LYS A 8 -3.102 1.497 8.730 1.00 4.57 C ATOM 113 NZ LYS A 8 -4.183 0.620 9.221 1.00 5.66 N ATOM 0 H LYS A 8 0.855 1.604 4.943 1.00 0.92 H new ATOM 0 HA LYS A 8 2.101 2.286 7.534 1.00 0.94 H new ATOM 0 HB2 LYS A 8 0.366 -0.121 7.182 1.00 1.13 H new ATOM 0 HB3 LYS A 8 0.944 0.639 8.651 1.00 1.13 H new ATOM 0 HG2 LYS A 8 -0.610 2.569 8.241 1.00 2.26 H new ATOM 0 HG3 LYS A 8 -1.209 1.764 6.804 1.00 2.26 H new ATOM 0 HD2 LYS A 8 -1.882 -0.218 8.227 1.00 2.78 H new ATOM 0 HD3 LYS A 8 -1.340 0.644 9.653 1.00 2.78 H new ATOM 0 HE2 LYS A 8 -3.012 2.361 9.389 1.00 4.57 H new ATOM 0 HE3 LYS A 8 -3.366 1.875 7.742 1.00 4.57 H new ATOM 0 HZ1 LYS A 8 -5.064 1.167 9.303 1.00 5.66 H new ATOM 0 HZ2 LYS A 8 -4.324 -0.164 8.553 1.00 5.66 H new ATOM 0 HZ3 LYS A 8 -3.924 0.238 10.153 1.00 5.66 H new ATOM 127 N VAL A 9 3.906 0.678 6.755 1.00 0.88 N ATOM 128 CA VAL A 9 4.979 -0.180 6.268 1.00 0.91 C ATOM 129 C VAL A 9 4.742 -1.575 6.854 1.00 1.12 C ATOM 130 O VAL A 9 4.083 -2.417 6.249 1.00 1.80 O ATOM 131 CB VAL A 9 6.338 0.457 6.645 1.00 0.87 C ATOM 132 CG1 VAL A 9 7.556 -0.406 6.278 1.00 0.90 C ATOM 133 CG2 VAL A 9 6.494 1.818 5.952 1.00 1.00 C ATOM 0 H VAL A 9 4.194 1.319 7.494 1.00 0.88 H new ATOM 0 HA VAL A 9 4.993 -0.281 5.183 1.00 0.91 H new ATOM 0 HB VAL A 9 6.320 0.558 7.730 1.00 0.87 H new ATOM 0 HG11 VAL A 9 8.470 0.109 6.574 1.00 0.90 H new ATOM 0 HG12 VAL A 9 7.494 -1.362 6.797 1.00 0.90 H new ATOM 0 HG13 VAL A 9 7.569 -0.578 5.202 1.00 0.90 H new ATOM 0 HG21 VAL A 9 7.454 2.257 6.224 1.00 1.00 H new ATOM 0 HG22 VAL A 9 6.450 1.683 4.871 1.00 1.00 H new ATOM 0 HG23 VAL A 9 5.689 2.481 6.268 1.00 1.00 H new ATOM 143 N GLY A 10 5.235 -1.792 8.073 1.00 0.98 N ATOM 144 CA GLY A 10 5.189 -3.065 8.758 1.00 1.40 C ATOM 145 C GLY A 10 6.331 -3.096 9.762 1.00 1.19 C ATOM 146 O GLY A 10 7.106 -2.136 9.853 1.00 1.85 O ATOM 0 H GLY A 10 5.689 -1.060 8.619 1.00 0.98 H new ATOM 0 HA2 GLY A 10 4.232 -3.192 9.264 1.00 1.40 H new ATOM 0 HA3 GLY A 10 5.284 -3.885 8.046 1.00 1.40 H new ATOM 150 N ARG A 11 6.449 -4.193 10.511 1.00 1.34 N ATOM 151 CA ARG A 11 7.560 -4.402 11.424 1.00 1.43 C ATOM 152 C ARG A 11 8.801 -4.687 10.587 1.00 1.31 C ATOM 153 O ARG A 11 9.820 -4.008 10.733 1.00 2.32 O ATOM 154 CB ARG A 11 7.255 -5.547 12.399 1.00 2.20 C ATOM 155 CG ARG A 11 6.057 -5.271 13.321 1.00 2.49 C ATOM 156 CD ARG A 11 6.262 -4.022 14.192 1.00 3.27 C ATOM 157 NE ARG A 11 5.229 -3.902 15.237 1.00 4.00 N ATOM 158 CZ ARG A 11 5.258 -4.500 16.441 1.00 4.57 C ATOM 159 NH1 ARG A 11 6.242 -5.355 16.739 1.00 4.65 N ATOM 160 NH2 ARG A 11 4.303 -4.239 17.340 1.00 5.66 N ATOM 0 H ARG A 11 5.774 -4.958 10.498 1.00 1.34 H new ATOM 0 HA ARG A 11 7.727 -3.514 12.034 1.00 1.43 H new ATOM 0 HB2 ARG A 11 7.062 -6.456 11.829 1.00 2.20 H new ATOM 0 HB3 ARG A 11 8.137 -5.736 13.011 1.00 2.20 H new ATOM 0 HG2 ARG A 11 5.159 -5.145 12.717 1.00 2.49 H new ATOM 0 HG3 ARG A 11 5.890 -6.135 13.964 1.00 2.49 H new ATOM 0 HD2 ARG A 11 7.246 -4.063 14.658 1.00 3.27 H new ATOM 0 HD3 ARG A 11 6.245 -3.133 13.561 1.00 3.27 H new ATOM 0 HE ARG A 11 4.422 -3.314 15.029 1.00 4.00 H new ATOM 0 HH11 ARG A 11 6.970 -5.553 16.053 1.00 4.65 H new ATOM 0 HH12 ARG A 11 6.264 -5.809 17.652 1.00 4.65 H new ATOM 0 HH21 ARG A 11 3.553 -3.586 17.112 1.00 5.66 H new ATOM 0 HH22 ARG A 11 4.325 -4.692 18.253 1.00 5.66 H new ATOM 174 N CYS A 12 8.683 -5.603 9.624 1.00 1.39 N ATOM 175 CA CYS A 12 9.801 -5.968 8.768 1.00 1.13 C ATOM 176 C CYS A 12 10.079 -4.801 7.829 1.00 1.32 C ATOM 177 O CYS A 12 9.194 -3.990 7.562 1.00 1.75 O ATOM 178 CB CYS A 12 9.476 -7.223 7.957 1.00 1.37 C ATOM 179 SG CYS A 12 9.540 -8.768 8.889 1.00 2.16 S ATOM 0 H CYS A 12 7.818 -6.105 9.421 1.00 1.39 H new ATOM 0 HA CYS A 12 10.677 -6.183 9.380 1.00 1.13 H new ATOM 0 HB2 CYS A 12 8.479 -7.114 7.530 1.00 1.37 H new ATOM 0 HB3 CYS A 12 10.174 -7.290 7.123 1.00 1.37 H new ATOM 184 N LYS A 13 11.335 -4.637 7.415 1.00 1.49 N ATOM 185 CA LYS A 13 11.801 -3.460 6.685 1.00 2.02 C ATOM 186 C LYS A 13 12.315 -3.862 5.296 1.00 1.94 C ATOM 187 O LYS A 13 13.097 -3.134 4.690 1.00 3.04 O ATOM 188 CB LYS A 13 12.912 -2.769 7.497 1.00 2.63 C ATOM 189 CG LYS A 13 12.596 -2.480 8.979 1.00 3.03 C ATOM 190 CD LYS A 13 11.993 -1.095 9.275 1.00 4.55 C ATOM 191 CE LYS A 13 10.574 -0.824 8.752 1.00 6.23 C ATOM 192 NZ LYS A 13 9.613 -1.878 9.128 1.00 7.07 N ATOM 0 H LYS A 13 12.067 -5.328 7.580 1.00 1.49 H new ATOM 0 HA LYS A 13 10.972 -2.765 6.548 1.00 2.02 H new ATOM 0 HB2 LYS A 13 13.806 -3.391 7.453 1.00 2.63 H new ATOM 0 HB3 LYS A 13 13.156 -1.825 7.009 1.00 2.63 H new ATOM 0 HG2 LYS A 13 11.904 -3.242 9.339 1.00 3.03 H new ATOM 0 HG3 LYS A 13 13.515 -2.586 9.555 1.00 3.03 H new ATOM 0 HD2 LYS A 13 11.989 -0.952 10.356 1.00 4.55 H new ATOM 0 HD3 LYS A 13 12.658 -0.340 8.856 1.00 4.55 H new ATOM 0 HE2 LYS A 13 10.226 0.133 9.140 1.00 6.23 H new ATOM 0 HE3 LYS A 13 10.603 -0.736 7.666 1.00 6.23 H new ATOM 0 HZ1 LYS A 13 8.727 -1.440 9.453 1.00 7.07 H new ATOM 0 HZ2 LYS A 13 9.419 -2.481 8.303 1.00 7.07 H new ATOM 0 HZ3 LYS A 13 10.014 -2.457 9.893 1.00 7.07 H new ATOM 206 N GLY A 14 11.907 -5.035 4.800 1.00 1.02 N ATOM 207 CA GLY A 14 12.374 -5.536 3.518 1.00 0.92 C ATOM 208 C GLY A 14 11.918 -4.628 2.380 1.00 1.00 C ATOM 209 O GLY A 14 10.827 -4.056 2.428 1.00 1.64 O ATOM 0 H GLY A 14 11.250 -5.653 5.276 1.00 1.02 H new ATOM 0 HA2 GLY A 14 13.462 -5.601 3.523 1.00 0.92 H new ATOM 0 HA3 GLY A 14 11.995 -6.545 3.357 1.00 0.92 H new ATOM 213 N TYR A 15 12.733 -4.534 1.329 1.00 0.93 N ATOM 214 CA TYR A 15 12.452 -3.661 0.203 1.00 0.91 C ATOM 215 C TYR A 15 11.470 -4.362 -0.734 1.00 0.74 C ATOM 216 O TYR A 15 11.822 -4.806 -1.824 1.00 0.91 O ATOM 217 CB TYR A 15 13.755 -3.254 -0.495 1.00 1.09 C ATOM 218 CG TYR A 15 13.554 -2.248 -1.615 1.00 1.14 C ATOM 219 CD1 TYR A 15 13.178 -0.927 -1.307 1.00 1.20 C ATOM 220 CD2 TYR A 15 13.637 -2.653 -2.961 1.00 1.18 C ATOM 221 CE1 TYR A 15 12.851 -0.029 -2.337 1.00 1.33 C ATOM 222 CE2 TYR A 15 13.303 -1.755 -3.991 1.00 1.27 C ATOM 223 CZ TYR A 15 12.901 -0.446 -3.677 1.00 1.35 C ATOM 224 OH TYR A 15 12.545 0.420 -4.666 1.00 1.51 O ATOM 0 H TYR A 15 13.602 -5.061 1.240 1.00 0.93 H new ATOM 0 HA TYR A 15 11.986 -2.737 0.544 1.00 0.91 H new ATOM 0 HB2 TYR A 15 14.437 -2.832 0.243 1.00 1.09 H new ATOM 0 HB3 TYR A 15 14.235 -4.145 -0.900 1.00 1.09 H new ATOM 0 HD1 TYR A 15 13.141 -0.603 -0.277 1.00 1.20 H new ATOM 0 HD2 TYR A 15 13.958 -3.655 -3.203 1.00 1.18 H new ATOM 0 HE1 TYR A 15 12.561 0.983 -2.098 1.00 1.33 H new ATOM 0 HE2 TYR A 15 13.356 -2.072 -5.022 1.00 1.27 H new ATOM 0 HH TYR A 15 12.636 -0.022 -5.536 1.00 1.51 H new ATOM 234 N PHE A 16 10.218 -4.432 -0.289 1.00 0.54 N ATOM 235 CA PHE A 16 9.083 -4.798 -1.120 1.00 0.41 C ATOM 236 C PHE A 16 8.392 -3.495 -1.528 1.00 0.35 C ATOM 237 O PHE A 16 7.567 -3.006 -0.755 1.00 0.38 O ATOM 238 CB PHE A 16 8.112 -5.696 -0.339 1.00 0.42 C ATOM 239 CG PHE A 16 8.685 -7.006 0.162 1.00 0.48 C ATOM 240 CD1 PHE A 16 9.329 -7.056 1.411 1.00 0.59 C ATOM 241 CD2 PHE A 16 8.515 -8.187 -0.583 1.00 0.77 C ATOM 242 CE1 PHE A 16 9.804 -8.278 1.916 1.00 0.67 C ATOM 243 CE2 PHE A 16 8.994 -9.410 -0.080 1.00 0.98 C ATOM 244 CZ PHE A 16 9.639 -9.455 1.168 1.00 0.83 C ATOM 0 H PHE A 16 9.963 -4.231 0.678 1.00 0.54 H new ATOM 0 HA PHE A 16 9.409 -5.357 -1.997 1.00 0.41 H new ATOM 0 HB2 PHE A 16 7.736 -5.135 0.516 1.00 0.42 H new ATOM 0 HB3 PHE A 16 7.256 -5.916 -0.977 1.00 0.42 H new ATOM 0 HD1 PHE A 16 9.459 -6.150 1.985 1.00 0.59 H new ATOM 0 HD2 PHE A 16 8.017 -8.155 -1.541 1.00 0.77 H new ATOM 0 HE1 PHE A 16 10.295 -8.312 2.877 1.00 0.67 H new ATOM 0 HE2 PHE A 16 8.866 -10.316 -0.654 1.00 0.98 H new ATOM 0 HZ PHE A 16 10.008 -10.395 1.552 1.00 0.83 H new ATOM 254 N PRO A 17 8.712 -2.890 -2.682 1.00 0.39 N ATOM 255 CA PRO A 17 7.948 -1.758 -3.167 1.00 0.41 C ATOM 256 C PRO A 17 6.535 -2.246 -3.499 1.00 0.41 C ATOM 257 O PRO A 17 6.368 -3.211 -4.242 1.00 0.54 O ATOM 258 CB PRO A 17 8.706 -1.236 -4.390 1.00 0.52 C ATOM 259 CG PRO A 17 9.437 -2.473 -4.908 1.00 0.55 C ATOM 260 CD PRO A 17 9.741 -3.268 -3.638 1.00 0.48 C ATOM 0 HA PRO A 17 7.842 -0.951 -2.442 1.00 0.41 H new ATOM 0 HB2 PRO A 17 8.028 -0.827 -5.139 1.00 0.52 H new ATOM 0 HB3 PRO A 17 9.402 -0.441 -4.122 1.00 0.52 H new ATOM 0 HG2 PRO A 17 8.818 -3.044 -5.600 1.00 0.55 H new ATOM 0 HG3 PRO A 17 10.349 -2.206 -5.442 1.00 0.55 H new ATOM 0 HD2 PRO A 17 9.720 -4.340 -3.833 1.00 0.48 H new ATOM 0 HD3 PRO A 17 10.735 -3.033 -3.257 1.00 0.48 H new ATOM 268 N ARG A 18 5.525 -1.605 -2.914 1.00 0.33 N ATOM 269 CA ARG A 18 4.116 -1.888 -3.124 1.00 0.33 C ATOM 270 C ARG A 18 3.416 -0.553 -3.361 1.00 0.35 C ATOM 271 O ARG A 18 4.050 0.494 -3.280 1.00 0.40 O ATOM 272 CB ARG A 18 3.548 -2.600 -1.887 1.00 0.37 C ATOM 273 CG ARG A 18 4.028 -4.050 -1.750 1.00 0.47 C ATOM 274 CD ARG A 18 3.376 -4.872 -2.864 1.00 0.50 C ATOM 275 NE ARG A 18 3.063 -6.253 -2.489 1.00 1.24 N ATOM 276 CZ ARG A 18 1.855 -6.648 -2.072 1.00 2.63 C ATOM 277 NH1 ARG A 18 1.100 -5.772 -1.423 1.00 3.65 N ATOM 278 NH2 ARG A 18 1.393 -7.873 -2.324 1.00 3.70 N ATOM 0 H ARG A 18 5.678 -0.843 -2.254 1.00 0.33 H new ATOM 0 HA ARG A 18 3.963 -2.543 -3.982 1.00 0.33 H new ATOM 0 HB2 ARG A 18 3.832 -2.044 -0.994 1.00 0.37 H new ATOM 0 HB3 ARG A 18 2.459 -2.588 -1.937 1.00 0.37 H new ATOM 0 HG2 ARG A 18 5.114 -4.100 -1.825 1.00 0.47 H new ATOM 0 HG3 ARG A 18 3.757 -4.450 -0.773 1.00 0.47 H new ATOM 0 HD2 ARG A 18 2.457 -4.375 -3.176 1.00 0.50 H new ATOM 0 HD3 ARG A 18 4.041 -4.884 -3.728 1.00 0.50 H new ATOM 0 HE ARG A 18 3.805 -6.950 -2.549 1.00 1.24 H new ATOM 0 HH11 ARG A 18 1.445 -4.827 -1.254 1.00 3.65 H new ATOM 0 HH12 ARG A 18 0.174 -6.043 -1.092 1.00 3.65 H new ATOM 0 HH21 ARG A 18 1.965 -8.536 -2.847 1.00 3.70 H new ATOM 0 HH22 ARG A 18 0.468 -8.147 -1.994 1.00 3.70 H new ATOM 292 N PHE A 19 2.118 -0.585 -3.649 1.00 0.36 N ATOM 293 CA PHE A 19 1.274 0.569 -3.898 1.00 0.32 C ATOM 294 C PHE A 19 0.185 0.603 -2.841 1.00 0.33 C ATOM 295 O PHE A 19 -0.374 -0.443 -2.518 1.00 0.36 O ATOM 296 CB PHE A 19 0.630 0.474 -5.285 1.00 0.30 C ATOM 297 CG PHE A 19 1.566 0.804 -6.428 1.00 0.33 C ATOM 298 CD1 PHE A 19 2.513 -0.145 -6.854 1.00 0.46 C ATOM 299 CD2 PHE A 19 1.471 2.044 -7.088 1.00 0.42 C ATOM 300 CE1 PHE A 19 3.346 0.134 -7.950 1.00 0.63 C ATOM 301 CE2 PHE A 19 2.300 2.320 -8.188 1.00 0.59 C ATOM 302 CZ PHE A 19 3.234 1.363 -8.623 1.00 0.68 C ATOM 0 H PHE A 19 1.605 -1.464 -3.717 1.00 0.36 H new ATOM 0 HA PHE A 19 1.878 1.476 -3.857 1.00 0.32 H new ATOM 0 HB2 PHE A 19 0.245 -0.536 -5.426 1.00 0.30 H new ATOM 0 HB3 PHE A 19 -0.225 1.150 -5.323 1.00 0.30 H new ATOM 0 HD1 PHE A 19 2.600 -1.090 -6.338 1.00 0.46 H new ATOM 0 HD2 PHE A 19 0.761 2.783 -6.748 1.00 0.42 H new ATOM 0 HE1 PHE A 19 4.073 -0.596 -8.276 1.00 0.63 H new ATOM 0 HE2 PHE A 19 2.220 3.268 -8.700 1.00 0.59 H new ATOM 0 HZ PHE A 19 3.865 1.572 -9.474 1.00 0.68 H new ATOM 312 N TYR A 20 -0.136 1.791 -2.334 1.00 0.40 N ATOM 313 CA TYR A 20 -1.307 2.001 -1.502 1.00 0.39 C ATOM 314 C TYR A 20 -2.182 2.992 -2.256 1.00 0.30 C ATOM 315 O TYR A 20 -1.669 3.840 -2.994 1.00 0.32 O ATOM 316 CB TYR A 20 -0.925 2.514 -0.101 1.00 0.50 C ATOM 317 CG TYR A 20 -0.323 3.909 -0.022 1.00 0.50 C ATOM 318 CD1 TYR A 20 0.920 4.173 -0.620 1.00 0.50 C ATOM 319 CD2 TYR A 20 -0.948 4.922 0.731 1.00 0.60 C ATOM 320 CE1 TYR A 20 1.480 5.459 -0.569 1.00 0.58 C ATOM 321 CE2 TYR A 20 -0.354 6.196 0.831 1.00 0.70 C ATOM 322 CZ TYR A 20 0.819 6.484 0.118 1.00 0.69 C ATOM 323 OH TYR A 20 1.454 7.683 0.281 1.00 0.84 O ATOM 0 H TYR A 20 0.414 2.635 -2.492 1.00 0.40 H new ATOM 0 HA TYR A 20 -1.841 1.067 -1.325 1.00 0.39 H new ATOM 0 HB2 TYR A 20 -1.818 2.494 0.523 1.00 0.50 H new ATOM 0 HB3 TYR A 20 -0.215 1.812 0.336 1.00 0.50 H new ATOM 0 HD1 TYR A 20 1.450 3.379 -1.124 1.00 0.50 H new ATOM 0 HD2 TYR A 20 -1.884 4.722 1.232 1.00 0.60 H new ATOM 0 HE1 TYR A 20 2.421 5.658 -1.060 1.00 0.58 H new ATOM 0 HE2 TYR A 20 -0.803 6.952 1.458 1.00 0.70 H new ATOM 0 HH TYR A 20 1.208 8.286 -0.452 1.00 0.84 H new ATOM 333 N PHE A 21 -3.499 2.881 -2.085 1.00 0.29 N ATOM 334 CA PHE A 21 -4.391 3.977 -2.400 1.00 0.31 C ATOM 335 C PHE A 21 -4.118 5.010 -1.322 1.00 0.32 C ATOM 336 O PHE A 21 -4.574 4.883 -0.188 1.00 0.41 O ATOM 337 CB PHE A 21 -5.859 3.534 -2.404 1.00 0.40 C ATOM 338 CG PHE A 21 -6.815 4.681 -2.683 1.00 0.46 C ATOM 339 CD1 PHE A 21 -6.668 5.449 -3.849 1.00 0.91 C ATOM 340 CD2 PHE A 21 -7.724 5.099 -1.698 1.00 0.83 C ATOM 341 CE1 PHE A 21 -7.425 6.618 -4.031 1.00 1.19 C ATOM 342 CE2 PHE A 21 -8.522 6.238 -1.898 1.00 0.81 C ATOM 343 CZ PHE A 21 -8.374 6.998 -3.070 1.00 0.82 C ATOM 0 H PHE A 21 -3.962 2.044 -1.731 1.00 0.29 H new ATOM 0 HA PHE A 21 -4.216 4.372 -3.401 1.00 0.31 H new ATOM 0 HB2 PHE A 21 -5.998 2.758 -3.157 1.00 0.40 H new ATOM 0 HB3 PHE A 21 -6.103 3.089 -1.439 1.00 0.40 H new ATOM 0 HD1 PHE A 21 -5.968 5.139 -4.611 1.00 0.91 H new ATOM 0 HD2 PHE A 21 -7.811 4.540 -0.778 1.00 0.83 H new ATOM 0 HE1 PHE A 21 -7.276 7.225 -4.912 1.00 1.19 H new ATOM 0 HE2 PHE A 21 -9.247 6.528 -1.152 1.00 0.81 H new ATOM 0 HZ PHE A 21 -8.988 7.872 -3.231 1.00 0.82 H new ATOM 353 N ASP A 22 -3.325 6.000 -1.689 1.00 0.33 N ATOM 354 CA ASP A 22 -2.986 7.144 -0.890 1.00 0.43 C ATOM 355 C ASP A 22 -4.243 7.995 -0.841 1.00 0.48 C ATOM 356 O ASP A 22 -4.388 8.967 -1.579 1.00 0.66 O ATOM 357 CB ASP A 22 -1.803 7.803 -1.602 1.00 0.58 C ATOM 358 CG ASP A 22 -1.234 9.025 -0.926 1.00 0.87 C ATOM 359 OD1 ASP A 22 -2.049 9.773 -0.359 1.00 1.39 O ATOM 360 OD2 ASP A 22 -0.031 9.300 -1.159 1.00 2.37 O ATOM 0 H ASP A 22 -2.879 6.020 -2.606 1.00 0.33 H new ATOM 0 HA ASP A 22 -2.684 6.942 0.138 1.00 0.43 H new ATOM 0 HB2 ASP A 22 -1.008 7.065 -1.707 1.00 0.58 H new ATOM 0 HB3 ASP A 22 -2.116 8.079 -2.609 1.00 0.58 H new ATOM 365 N SER A 23 -5.179 7.565 0.006 1.00 0.93 N ATOM 366 CA SER A 23 -6.419 8.266 0.283 1.00 0.97 C ATOM 367 C SER A 23 -6.130 9.635 0.889 1.00 1.00 C ATOM 368 O SER A 23 -7.004 10.499 0.866 1.00 1.14 O ATOM 369 CB SER A 23 -7.294 7.437 1.228 1.00 1.21 C ATOM 370 OG SER A 23 -8.600 7.985 1.266 1.00 1.29 O ATOM 0 H SER A 23 -5.086 6.694 0.529 1.00 0.93 H new ATOM 0 HA SER A 23 -6.957 8.410 -0.654 1.00 0.97 H new ATOM 0 HB2 SER A 23 -7.332 6.401 0.890 1.00 1.21 H new ATOM 0 HB3 SER A 23 -6.862 7.430 2.229 1.00 1.21 H new ATOM 0 HG SER A 23 -8.559 8.942 1.061 1.00 1.29 H new ATOM 376 N GLU A 24 -4.922 9.832 1.422 1.00 1.09 N ATOM 377 CA GLU A 24 -4.477 11.076 2.001 1.00 1.32 C ATOM 378 C GLU A 24 -4.513 12.102 0.849 1.00 1.18 C ATOM 379 O GLU A 24 -5.005 13.216 1.013 1.00 1.38 O ATOM 380 CB GLU A 24 -3.037 10.858 2.504 1.00 1.49 C ATOM 381 CG GLU A 24 -2.909 9.928 3.727 1.00 1.94 C ATOM 382 CD GLU A 24 -2.577 8.487 3.302 1.00 3.39 C ATOM 383 OE1 GLU A 24 -3.328 7.958 2.452 1.00 4.22 O ATOM 384 OE2 GLU A 24 -1.575 7.927 3.810 1.00 4.39 O ATOM 0 H GLU A 24 -4.213 9.099 1.458 1.00 1.09 H new ATOM 0 HA GLU A 24 -5.089 11.420 2.835 1.00 1.32 H new ATOM 0 HB2 GLU A 24 -2.442 10.446 1.689 1.00 1.49 H new ATOM 0 HB3 GLU A 24 -2.605 11.827 2.756 1.00 1.49 H new ATOM 0 HG2 GLU A 24 -2.130 10.302 4.391 1.00 1.94 H new ATOM 0 HG3 GLU A 24 -3.841 9.937 4.292 1.00 1.94 H new ATOM 391 N THR A 25 -4.015 11.701 -0.329 1.00 0.92 N ATOM 392 CA THR A 25 -3.996 12.498 -1.564 1.00 0.81 C ATOM 393 C THR A 25 -5.188 12.236 -2.496 1.00 0.66 C ATOM 394 O THR A 25 -5.491 13.067 -3.349 1.00 0.83 O ATOM 395 CB THR A 25 -2.691 12.193 -2.310 1.00 0.77 C ATOM 396 OG1 THR A 25 -2.636 10.822 -2.600 1.00 0.62 O ATOM 397 CG2 THR A 25 -1.510 12.663 -1.443 1.00 1.07 C ATOM 0 H THR A 25 -3.599 10.778 -0.453 1.00 0.92 H new ATOM 0 HA THR A 25 -4.067 13.546 -1.273 1.00 0.81 H new ATOM 0 HB THR A 25 -2.641 12.726 -3.259 1.00 0.77 H new ATOM 0 HG1 THR A 25 -3.260 10.339 -2.019 1.00 0.62 H new ATOM 0 HG21 THR A 25 -0.573 12.453 -1.959 1.00 1.07 H new ATOM 0 HG22 THR A 25 -1.594 13.735 -1.264 1.00 1.07 H new ATOM 0 HG23 THR A 25 -1.525 12.134 -0.490 1.00 1.07 H new ATOM 405 N GLY A 26 -5.804 11.058 -2.402 1.00 0.58 N ATOM 406 CA GLY A 26 -6.729 10.523 -3.392 1.00 0.71 C ATOM 407 C GLY A 26 -6.004 9.846 -4.566 1.00 0.64 C ATOM 408 O GLY A 26 -6.597 9.649 -5.627 1.00 0.81 O ATOM 0 H GLY A 26 -5.666 10.432 -1.608 1.00 0.58 H new ATOM 0 HA2 GLY A 26 -7.392 9.802 -2.914 1.00 0.71 H new ATOM 0 HA3 GLY A 26 -7.356 11.329 -3.772 1.00 0.71 H new ATOM 412 N LYS A 27 -4.734 9.465 -4.395 1.00 0.67 N ATOM 413 CA LYS A 27 -3.905 8.849 -5.429 1.00 0.67 C ATOM 414 C LYS A 27 -3.788 7.335 -5.177 1.00 0.31 C ATOM 415 O LYS A 27 -4.026 6.874 -4.073 1.00 0.92 O ATOM 416 CB LYS A 27 -2.508 9.475 -5.347 1.00 1.13 C ATOM 417 CG LYS A 27 -2.346 10.944 -5.740 1.00 1.99 C ATOM 418 CD LYS A 27 -0.848 11.338 -5.821 1.00 3.17 C ATOM 419 CE LYS A 27 -0.046 11.520 -4.510 1.00 4.68 C ATOM 420 NZ LYS A 27 -0.180 10.399 -3.550 1.00 5.63 N ATOM 0 H LYS A 27 -4.243 9.581 -3.508 1.00 0.67 H new ATOM 0 HA LYS A 27 -4.351 9.012 -6.410 1.00 0.67 H new ATOM 0 HB2 LYS A 27 -2.154 9.364 -4.322 1.00 1.13 H new ATOM 0 HB3 LYS A 27 -1.843 8.887 -5.979 1.00 1.13 H new ATOM 0 HG2 LYS A 27 -2.824 11.121 -6.703 1.00 1.99 H new ATOM 0 HG3 LYS A 27 -2.853 11.577 -5.011 1.00 1.99 H new ATOM 0 HD2 LYS A 27 -0.340 10.578 -6.414 1.00 3.17 H new ATOM 0 HD3 LYS A 27 -0.784 12.273 -6.378 1.00 3.17 H new ATOM 0 HE2 LYS A 27 1.008 11.646 -4.758 1.00 4.68 H new ATOM 0 HE3 LYS A 27 -0.372 12.440 -4.024 1.00 4.68 H new ATOM 0 HZ1 LYS A 27 0.439 10.567 -2.731 1.00 5.63 H new ATOM 0 HZ2 LYS A 27 -1.167 10.332 -3.230 1.00 5.63 H new ATOM 0 HZ3 LYS A 27 0.094 9.510 -4.014 1.00 5.63 H new ATOM 434 N CYS A 28 -3.367 6.546 -6.172 1.00 0.44 N ATOM 435 CA CYS A 28 -2.592 5.324 -5.960 1.00 0.41 C ATOM 436 C CYS A 28 -1.133 5.755 -5.995 1.00 0.46 C ATOM 437 O CYS A 28 -0.784 6.627 -6.792 1.00 0.68 O ATOM 438 CB CYS A 28 -2.851 4.290 -7.064 1.00 0.47 C ATOM 439 SG CYS A 28 -4.314 3.260 -6.824 1.00 0.55 S ATOM 0 H CYS A 28 -3.558 6.742 -7.155 1.00 0.44 H new ATOM 0 HA CYS A 28 -2.868 4.851 -5.017 1.00 0.41 H new ATOM 0 HB2 CYS A 28 -2.947 4.814 -8.015 1.00 0.47 H new ATOM 0 HB3 CYS A 28 -1.979 3.641 -7.144 1.00 0.47 H new ATOM 444 N THR A 29 -0.287 5.224 -5.115 1.00 0.38 N ATOM 445 CA THR A 29 1.076 5.724 -4.949 1.00 0.42 C ATOM 446 C THR A 29 1.951 4.615 -4.362 1.00 0.39 C ATOM 447 O THR A 29 1.438 3.820 -3.575 1.00 0.41 O ATOM 448 CB THR A 29 1.002 6.946 -4.019 1.00 0.58 C ATOM 449 OG1 THR A 29 0.304 7.998 -4.663 1.00 0.81 O ATOM 450 CG2 THR A 29 2.339 7.504 -3.541 1.00 0.59 C ATOM 0 H THR A 29 -0.523 4.443 -4.503 1.00 0.38 H new ATOM 0 HA THR A 29 1.520 6.020 -5.899 1.00 0.42 H new ATOM 0 HB THR A 29 0.489 6.574 -3.132 1.00 0.58 H new ATOM 0 HG1 THR A 29 0.907 8.459 -5.284 1.00 0.81 H new ATOM 0 HG21 THR A 29 2.164 8.362 -2.892 1.00 0.59 H new ATOM 0 HG22 THR A 29 2.877 6.735 -2.987 1.00 0.59 H new ATOM 0 HG23 THR A 29 2.932 7.814 -4.401 1.00 0.59 H new ATOM 458 N PRO A 30 3.239 4.536 -4.737 1.00 0.38 N ATOM 459 CA PRO A 30 4.160 3.546 -4.206 1.00 0.39 C ATOM 460 C PRO A 30 4.534 3.830 -2.744 1.00 0.41 C ATOM 461 O PRO A 30 4.524 4.976 -2.297 1.00 0.46 O ATOM 462 CB PRO A 30 5.383 3.579 -5.127 1.00 0.43 C ATOM 463 CG PRO A 30 5.379 5.011 -5.656 1.00 0.46 C ATOM 464 CD PRO A 30 3.889 5.317 -5.779 1.00 0.44 C ATOM 0 HA PRO A 30 3.705 2.556 -4.189 1.00 0.39 H new ATOM 0 HB2 PRO A 30 6.301 3.352 -4.586 1.00 0.43 H new ATOM 0 HB3 PRO A 30 5.300 2.851 -5.934 1.00 0.43 H new ATOM 0 HG2 PRO A 30 5.878 5.697 -4.972 1.00 0.46 H new ATOM 0 HG3 PRO A 30 5.890 5.090 -6.616 1.00 0.46 H new ATOM 0 HD2 PRO A 30 3.696 6.382 -5.648 1.00 0.44 H new ATOM 0 HD3 PRO A 30 3.513 5.044 -6.765 1.00 0.44 H new ATOM 472 N PHE A 31 4.889 2.783 -1.998 1.00 0.40 N ATOM 473 CA PHE A 31 5.416 2.824 -0.639 1.00 0.42 C ATOM 474 C PHE A 31 6.239 1.542 -0.468 1.00 0.39 C ATOM 475 O PHE A 31 6.142 0.641 -1.301 1.00 0.37 O ATOM 476 CB PHE A 31 4.260 2.934 0.376 1.00 0.39 C ATOM 477 CG PHE A 31 3.580 1.619 0.701 1.00 0.35 C ATOM 478 CD1 PHE A 31 2.729 1.009 -0.237 1.00 0.36 C ATOM 479 CD2 PHE A 31 3.801 0.999 1.946 1.00 0.39 C ATOM 480 CE1 PHE A 31 2.010 -0.146 0.111 1.00 0.38 C ATOM 481 CE2 PHE A 31 3.105 -0.172 2.279 1.00 0.42 C ATOM 482 CZ PHE A 31 2.176 -0.717 1.382 1.00 0.40 C ATOM 0 H PHE A 31 4.811 1.829 -2.350 1.00 0.40 H new ATOM 0 HA PHE A 31 6.047 3.695 -0.461 1.00 0.42 H new ATOM 0 HB2 PHE A 31 4.644 3.367 1.299 1.00 0.39 H new ATOM 0 HB3 PHE A 31 3.515 3.627 -0.015 1.00 0.39 H new ATOM 0 HD1 PHE A 31 2.628 1.429 -1.227 1.00 0.36 H new ATOM 0 HD2 PHE A 31 4.506 1.425 2.644 1.00 0.39 H new ATOM 0 HE1 PHE A 31 1.330 -0.594 -0.599 1.00 0.38 H new ATOM 0 HE2 PHE A 31 3.285 -0.655 3.228 1.00 0.42 H new ATOM 0 HZ PHE A 31 1.588 -1.576 1.669 1.00 0.40 H new ATOM 492 N ILE A 32 7.062 1.452 0.577 1.00 0.45 N ATOM 493 CA ILE A 32 7.817 0.236 0.870 1.00 0.44 C ATOM 494 C ILE A 32 7.033 -0.519 1.939 1.00 0.41 C ATOM 495 O ILE A 32 6.663 0.067 2.953 1.00 0.47 O ATOM 496 CB ILE A 32 9.268 0.564 1.279 1.00 0.51 C ATOM 497 CG1 ILE A 32 10.168 0.808 0.051 1.00 0.74 C ATOM 498 CG2 ILE A 32 9.909 -0.592 2.066 1.00 0.66 C ATOM 499 CD1 ILE A 32 9.661 1.875 -0.924 1.00 0.74 C ATOM 0 H ILE A 32 7.222 2.212 1.238 1.00 0.45 H new ATOM 0 HA ILE A 32 7.921 -0.397 -0.011 1.00 0.44 H new ATOM 0 HB ILE A 32 9.201 1.463 1.892 1.00 0.51 H new ATOM 0 HG12 ILE A 32 11.160 1.097 0.399 1.00 0.74 H new ATOM 0 HG13 ILE A 32 10.281 -0.132 -0.490 1.00 0.74 H new ATOM 0 HG21 ILE A 32 10.930 -0.325 2.337 1.00 0.66 H new ATOM 0 HG22 ILE A 32 9.331 -0.781 2.971 1.00 0.66 H new ATOM 0 HG23 ILE A 32 9.920 -1.490 1.449 1.00 0.66 H new ATOM 0 HD11 ILE A 32 10.362 1.973 -1.753 1.00 0.74 H new ATOM 0 HD12 ILE A 32 8.684 1.582 -1.308 1.00 0.74 H new ATOM 0 HD13 ILE A 32 9.576 2.830 -0.406 1.00 0.74 H new ATOM 511 N TYR A 33 6.754 -1.798 1.689 1.00 0.46 N ATOM 512 CA TYR A 33 5.895 -2.624 2.521 1.00 0.44 C ATOM 513 C TYR A 33 6.688 -3.255 3.671 1.00 0.82 C ATOM 514 O TYR A 33 6.582 -2.809 4.807 1.00 2.55 O ATOM 515 CB TYR A 33 5.172 -3.617 1.597 1.00 0.41 C ATOM 516 CG TYR A 33 4.555 -4.859 2.204 1.00 0.55 C ATOM 517 CD1 TYR A 33 4.013 -4.841 3.499 1.00 0.80 C ATOM 518 CD2 TYR A 33 4.520 -6.051 1.453 1.00 0.69 C ATOM 519 CE1 TYR A 33 3.526 -6.030 4.057 1.00 1.05 C ATOM 520 CE2 TYR A 33 3.821 -7.168 1.937 1.00 0.97 C ATOM 521 CZ TYR A 33 3.325 -7.159 3.249 1.00 1.06 C ATOM 522 OH TYR A 33 2.806 -8.302 3.776 1.00 1.39 O ATOM 0 H TYR A 33 7.130 -2.295 0.882 1.00 0.46 H new ATOM 0 HA TYR A 33 5.130 -2.037 3.029 1.00 0.44 H new ATOM 0 HB2 TYR A 33 4.380 -3.073 1.082 1.00 0.41 H new ATOM 0 HB3 TYR A 33 5.884 -3.939 0.837 1.00 0.41 H new ATOM 0 HD1 TYR A 33 3.972 -3.919 4.060 1.00 0.80 H new ATOM 0 HD2 TYR A 33 5.032 -6.105 0.504 1.00 0.69 H new ATOM 0 HE1 TYR A 33 3.305 -6.078 5.113 1.00 1.05 H new ATOM 0 HE2 TYR A 33 3.666 -8.029 1.303 1.00 0.97 H new ATOM 0 HH TYR A 33 3.083 -8.386 4.712 1.00 1.39 H new ATOM 532 N GLY A 34 7.460 -4.307 3.398 1.00 1.16 N ATOM 533 CA GLY A 34 8.047 -5.129 4.448 1.00 1.23 C ATOM 534 C GLY A 34 7.025 -6.158 4.935 1.00 1.43 C ATOM 535 O GLY A 34 6.174 -5.842 5.760 1.00 3.11 O ATOM 0 H GLY A 34 7.692 -4.609 2.452 1.00 1.16 H new ATOM 0 HA2 GLY A 34 8.935 -5.636 4.071 1.00 1.23 H new ATOM 0 HA3 GLY A 34 8.367 -4.500 5.279 1.00 1.23 H new ATOM 539 N GLY A 35 7.127 -7.390 4.417 1.00 1.29 N ATOM 540 CA GLY A 35 6.192 -8.497 4.583 1.00 1.42 C ATOM 541 C GLY A 35 5.481 -8.514 5.933 1.00 1.27 C ATOM 542 O GLY A 35 4.255 -8.414 6.025 1.00 2.17 O ATOM 0 H GLY A 35 7.921 -7.651 3.832 1.00 1.29 H new ATOM 0 HA2 GLY A 35 5.444 -8.449 3.791 1.00 1.42 H new ATOM 0 HA3 GLY A 35 6.731 -9.436 4.456 1.00 1.42 H new ATOM 546 N CYS A 36 6.272 -8.682 6.989 1.00 1.47 N ATOM 547 CA CYS A 36 5.731 -8.797 8.337 1.00 1.56 C ATOM 548 C CYS A 36 5.241 -7.464 8.916 1.00 1.80 C ATOM 549 O CYS A 36 5.997 -6.501 9.058 1.00 2.85 O ATOM 550 CB CYS A 36 6.647 -9.616 9.254 1.00 2.19 C ATOM 551 SG CYS A 36 7.917 -8.745 10.197 1.00 2.16 S ATOM 0 H CYS A 36 7.289 -8.741 6.936 1.00 1.47 H new ATOM 0 HA CYS A 36 4.814 -9.382 8.266 1.00 1.56 H new ATOM 0 HB2 CYS A 36 6.015 -10.151 9.963 1.00 2.19 H new ATOM 0 HB3 CYS A 36 7.145 -10.367 8.641 1.00 2.19 H new ATOM 556 N GLY A 37 3.952 -7.436 9.278 1.00 1.35 N ATOM 557 CA GLY A 37 3.237 -6.285 9.818 1.00 1.71 C ATOM 558 C GLY A 37 2.431 -5.519 8.761 1.00 1.56 C ATOM 559 O GLY A 37 2.074 -4.367 8.993 1.00 2.50 O ATOM 0 H GLY A 37 3.355 -8.259 9.196 1.00 1.35 H new ATOM 0 HA2 GLY A 37 2.562 -6.622 10.605 1.00 1.71 H new ATOM 0 HA3 GLY A 37 3.953 -5.606 10.281 1.00 1.71 H new ATOM 563 N GLY A 38 2.136 -6.141 7.615 1.00 1.14 N ATOM 564 CA GLY A 38 1.363 -5.506 6.552 1.00 1.34 C ATOM 565 C GLY A 38 -0.078 -5.195 6.944 1.00 1.20 C ATOM 566 O GLY A 38 -0.609 -5.767 7.895 1.00 1.67 O ATOM 0 H GLY A 38 2.427 -7.095 7.402 1.00 1.14 H new ATOM 0 HA2 GLY A 38 1.858 -4.581 6.258 1.00 1.34 H new ATOM 0 HA3 GLY A 38 1.360 -6.157 5.678 1.00 1.34 H new ATOM 570 N ASN A 39 -0.716 -4.315 6.166 1.00 1.06 N ATOM 571 CA ASN A 39 -2.140 -4.011 6.237 1.00 0.95 C ATOM 572 C ASN A 39 -2.829 -4.354 4.912 1.00 0.83 C ATOM 573 O ASN A 39 -2.235 -5.028 4.070 1.00 0.86 O ATOM 574 CB ASN A 39 -2.331 -2.552 6.646 1.00 1.04 C ATOM 575 CG ASN A 39 -1.949 -1.538 5.563 1.00 0.95 C ATOM 576 OD1 ASN A 39 -1.081 -1.796 4.736 1.00 1.47 O ATOM 577 ND2 ASN A 39 -2.578 -0.367 5.601 1.00 0.71 N ATOM 0 H ASN A 39 -0.234 -3.778 5.445 1.00 1.06 H new ATOM 0 HA ASN A 39 -2.615 -4.629 6.999 1.00 0.95 H new ATOM 0 HB2 ASN A 39 -3.375 -2.397 6.920 1.00 1.04 H new ATOM 0 HB3 ASN A 39 -1.735 -2.356 7.537 1.00 1.04 H new ATOM 0 HD21 ASN A 39 -2.344 0.360 4.924 1.00 0.71 H new ATOM 0 HD22 ASN A 39 -3.294 -0.195 6.307 1.00 0.71 H new ATOM 584 N GLY A 40 -4.087 -3.935 4.731 1.00 0.86 N ATOM 585 CA GLY A 40 -4.906 -4.353 3.605 1.00 0.85 C ATOM 586 C GLY A 40 -4.625 -3.480 2.390 1.00 0.60 C ATOM 587 O GLY A 40 -4.489 -3.980 1.274 1.00 0.66 O ATOM 0 H GLY A 40 -4.560 -3.294 5.368 1.00 0.86 H new ATOM 0 HA2 GLY A 40 -4.701 -5.397 3.366 1.00 0.85 H new ATOM 0 HA3 GLY A 40 -5.961 -4.288 3.871 1.00 0.85 H new ATOM 591 N ASN A 41 -4.537 -2.165 2.603 1.00 0.46 N ATOM 592 CA ASN A 41 -4.246 -1.216 1.533 1.00 0.41 C ATOM 593 C ASN A 41 -2.780 -1.317 1.110 1.00 0.44 C ATOM 594 O ASN A 41 -1.956 -0.470 1.447 1.00 0.52 O ATOM 595 CB ASN A 41 -4.591 0.192 2.001 1.00 0.49 C ATOM 596 CG ASN A 41 -4.489 1.222 0.884 1.00 0.69 C ATOM 597 OD1 ASN A 41 -4.285 0.884 -0.279 1.00 1.61 O ATOM 598 ND2 ASN A 41 -4.649 2.496 1.215 1.00 0.45 N ATOM 0 H ASN A 41 -4.665 -1.733 3.518 1.00 0.46 H new ATOM 0 HA ASN A 41 -4.855 -1.454 0.661 1.00 0.41 H new ATOM 0 HB2 ASN A 41 -5.603 0.199 2.405 1.00 0.49 H new ATOM 0 HB3 ASN A 41 -3.922 0.475 2.813 1.00 0.49 H new ATOM 0 HD21 ASN A 41 -4.604 3.219 0.497 1.00 0.45 H new ATOM 0 HD22 ASN A 41 -4.817 2.753 2.188 1.00 0.45 H new ATOM 605 N ASN A 42 -2.462 -2.392 0.392 1.00 0.43 N ATOM 606 CA ASN A 42 -1.109 -2.843 0.131 1.00 0.45 C ATOM 607 C ASN A 42 -1.127 -3.748 -1.101 1.00 0.46 C ATOM 608 O ASN A 42 -1.377 -4.951 -0.991 1.00 0.68 O ATOM 609 CB ASN A 42 -0.579 -3.595 1.362 1.00 0.59 C ATOM 610 CG ASN A 42 0.768 -4.236 1.056 1.00 0.69 C ATOM 611 OD1 ASN A 42 1.540 -3.717 0.254 1.00 1.94 O ATOM 612 ND2 ASN A 42 1.043 -5.426 1.574 1.00 1.24 N ATOM 0 H ASN A 42 -3.169 -2.990 -0.036 1.00 0.43 H new ATOM 0 HA ASN A 42 -0.450 -1.997 -0.061 1.00 0.45 H new ATOM 0 HB2 ASN A 42 -0.478 -2.906 2.201 1.00 0.59 H new ATOM 0 HB3 ASN A 42 -1.293 -4.361 1.663 1.00 0.59 H new ATOM 0 HD21 ASN A 42 1.898 -5.913 1.307 1.00 1.24 H new ATOM 0 HD22 ASN A 42 0.399 -5.854 2.240 1.00 1.24 H new ATOM 619 N PHE A 43 -0.825 -3.188 -2.272 1.00 0.35 N ATOM 620 CA PHE A 43 -1.077 -3.793 -3.573 1.00 0.36 C ATOM 621 C PHE A 43 0.195 -3.869 -4.404 1.00 0.33 C ATOM 622 O PHE A 43 0.981 -2.932 -4.393 1.00 0.37 O ATOM 623 CB PHE A 43 -2.079 -2.902 -4.301 1.00 0.35 C ATOM 624 CG PHE A 43 -3.427 -2.846 -3.623 1.00 0.41 C ATOM 625 CD1 PHE A 43 -4.257 -3.981 -3.638 1.00 0.61 C ATOM 626 CD2 PHE A 43 -3.805 -1.709 -2.884 1.00 0.39 C ATOM 627 CE1 PHE A 43 -5.495 -3.953 -2.979 1.00 0.72 C ATOM 628 CE2 PHE A 43 -5.081 -1.652 -2.303 1.00 0.45 C ATOM 629 CZ PHE A 43 -5.930 -2.769 -2.366 1.00 0.62 C ATOM 0 H PHE A 43 -0.384 -2.271 -2.340 1.00 0.35 H new ATOM 0 HA PHE A 43 -1.453 -4.807 -3.434 1.00 0.36 H new ATOM 0 HB2 PHE A 43 -1.673 -1.893 -4.373 1.00 0.35 H new ATOM 0 HB3 PHE A 43 -2.207 -3.267 -5.320 1.00 0.35 H new ATOM 0 HD1 PHE A 43 -3.941 -4.874 -4.157 1.00 0.61 H new ATOM 0 HD2 PHE A 43 -3.117 -0.885 -2.765 1.00 0.39 H new ATOM 0 HE1 PHE A 43 -6.111 -4.840 -2.944 1.00 0.72 H new ATOM 0 HE2 PHE A 43 -5.410 -0.750 -1.808 1.00 0.45 H new ATOM 0 HZ PHE A 43 -6.921 -2.716 -1.941 1.00 0.62 H new ATOM 639 N GLU A 44 0.396 -4.955 -5.154 1.00 0.43 N ATOM 640 CA GLU A 44 1.559 -5.137 -6.008 1.00 0.40 C ATOM 641 C GLU A 44 1.718 -3.973 -7.002 1.00 0.38 C ATOM 642 O GLU A 44 2.839 -3.597 -7.338 1.00 0.47 O ATOM 643 CB GLU A 44 1.460 -6.515 -6.695 1.00 0.44 C ATOM 644 CG GLU A 44 2.762 -7.327 -6.590 1.00 1.05 C ATOM 645 CD GLU A 44 2.960 -7.910 -5.197 1.00 1.95 C ATOM 646 OE1 GLU A 44 2.045 -8.622 -4.731 1.00 3.10 O ATOM 647 OE2 GLU A 44 3.974 -7.583 -4.547 1.00 2.73 O ATOM 0 H GLU A 44 -0.256 -5.739 -5.182 1.00 0.43 H new ATOM 0 HA GLU A 44 2.468 -5.123 -5.406 1.00 0.40 H new ATOM 0 HB2 GLU A 44 0.646 -7.083 -6.245 1.00 0.44 H new ATOM 0 HB3 GLU A 44 1.208 -6.375 -7.746 1.00 0.44 H new ATOM 0 HG2 GLU A 44 2.746 -8.134 -7.322 1.00 1.05 H new ATOM 0 HG3 GLU A 44 3.609 -6.688 -6.839 1.00 1.05 H new ATOM 654 N THR A 45 0.605 -3.407 -7.486 1.00 0.37 N ATOM 655 CA THR A 45 0.593 -2.460 -8.593 1.00 0.36 C ATOM 656 C THR A 45 -0.419 -1.330 -8.373 1.00 0.32 C ATOM 657 O THR A 45 -1.403 -1.502 -7.645 1.00 0.34 O ATOM 658 CB THR A 45 0.205 -3.237 -9.856 1.00 0.45 C ATOM 659 OG1 THR A 45 -1.044 -3.872 -9.638 1.00 0.55 O ATOM 660 CG2 THR A 45 1.246 -4.301 -10.212 1.00 0.48 C ATOM 0 H THR A 45 -0.323 -3.601 -7.109 1.00 0.37 H new ATOM 0 HA THR A 45 1.579 -2.003 -8.679 1.00 0.36 H new ATOM 0 HB THR A 45 0.147 -2.530 -10.684 1.00 0.45 H new ATOM 0 HG1 THR A 45 -1.155 -4.605 -10.279 1.00 0.55 H new ATOM 0 HG21 THR A 45 0.933 -4.829 -11.113 1.00 0.48 H new ATOM 0 HG22 THR A 45 2.210 -3.823 -10.388 1.00 0.48 H new ATOM 0 HG23 THR A 45 1.337 -5.010 -9.389 1.00 0.48 H new ATOM 668 N LEU A 46 -0.234 -0.209 -9.092 1.00 0.30 N ATOM 669 CA LEU A 46 -1.316 0.740 -9.337 1.00 0.29 C ATOM 670 C LEU A 46 -2.515 -0.014 -9.884 1.00 0.35 C ATOM 671 O LEU A 46 -3.601 0.194 -9.374 1.00 0.39 O ATOM 672 CB LEU A 46 -0.902 1.922 -10.246 1.00 0.32 C ATOM 673 CG LEU A 46 -2.021 2.510 -11.141 1.00 0.42 C ATOM 674 CD1 LEU A 46 -3.057 3.280 -10.328 1.00 0.49 C ATOM 675 CD2 LEU A 46 -1.484 3.518 -12.160 1.00 0.60 C ATOM 0 H LEU A 46 0.658 0.055 -9.511 1.00 0.30 H new ATOM 0 HA LEU A 46 -1.582 1.206 -8.388 1.00 0.29 H new ATOM 0 HB2 LEU A 46 -0.510 2.720 -9.616 1.00 0.32 H new ATOM 0 HB3 LEU A 46 -0.085 1.593 -10.888 1.00 0.32 H new ATOM 0 HG LEU A 46 -2.458 1.642 -11.634 1.00 0.42 H new ATOM 0 HD11 LEU A 46 -3.823 3.675 -10.995 1.00 0.49 H new ATOM 0 HD12 LEU A 46 -3.519 2.612 -9.601 1.00 0.49 H new ATOM 0 HD13 LEU A 46 -2.571 4.104 -9.806 1.00 0.49 H new ATOM 0 HD21 LEU A 46 -2.308 3.900 -12.762 1.00 0.60 H new ATOM 0 HD22 LEU A 46 -1.004 4.344 -11.636 1.00 0.60 H new ATOM 0 HD23 LEU A 46 -0.758 3.028 -12.808 1.00 0.60 H new ATOM 687 N HIS A 47 -2.335 -0.882 -10.887 1.00 0.41 N ATOM 688 CA HIS A 47 -3.420 -1.710 -11.418 1.00 0.50 C ATOM 689 C HIS A 47 -4.321 -2.218 -10.285 1.00 0.45 C ATOM 690 O HIS A 47 -5.523 -1.963 -10.293 1.00 0.45 O ATOM 691 CB HIS A 47 -2.866 -2.862 -12.283 1.00 0.68 C ATOM 692 CG HIS A 47 -3.775 -4.069 -12.411 1.00 0.76 C ATOM 693 ND1 HIS A 47 -5.138 -4.051 -12.551 1.00 2.07 N flip ATOM 694 CD2 HIS A 47 -3.404 -5.387 -12.251 1.00 1.27 C flip ATOM 695 CE1 HIS A 47 -5.605 -5.362 -12.471 1.00 1.70 C flip ATOM 696 NE2 HIS A 47 -4.524 -6.133 -12.286 1.00 0.92 N flip ATOM 0 H HIS A 47 -1.438 -1.028 -11.350 1.00 0.41 H new ATOM 0 HA HIS A 47 -4.038 -1.093 -12.070 1.00 0.50 H new ATOM 0 HB2 HIS A 47 -2.657 -2.477 -13.281 1.00 0.68 H new ATOM 0 HB3 HIS A 47 -1.915 -3.187 -11.861 1.00 0.68 H new ATOM 0 HD2 HIS A 47 -2.397 -5.755 -12.121 1.00 1.27 H new ATOM 0 HE1 HIS A 47 -6.631 -5.691 -12.543 1.00 1.70 H new ATOM 0 HE2 HIS A 47 -4.547 -7.148 -12.185 1.00 0.92 H new ATOM 704 N GLN A 48 -3.745 -2.910 -9.304 1.00 0.47 N ATOM 705 CA GLN A 48 -4.536 -3.505 -8.237 1.00 0.50 C ATOM 706 C GLN A 48 -5.110 -2.428 -7.323 1.00 0.48 C ATOM 707 O GLN A 48 -6.312 -2.410 -7.065 1.00 0.56 O ATOM 708 CB GLN A 48 -3.679 -4.507 -7.465 1.00 0.57 C ATOM 709 CG GLN A 48 -3.535 -5.791 -8.280 1.00 1.16 C ATOM 710 CD GLN A 48 -4.783 -6.665 -8.218 1.00 2.44 C ATOM 711 OE1 GLN A 48 -5.086 -7.208 -7.042 1.00 4.51 O flip ATOM 712 NE2 GLN A 48 -5.466 -6.855 -9.216 1.00 2.51 N flip ATOM 0 H GLN A 48 -2.740 -3.070 -9.229 1.00 0.47 H new ATOM 0 HA GLN A 48 -5.382 -4.039 -8.669 1.00 0.50 H new ATOM 0 HB2 GLN A 48 -2.697 -4.081 -7.262 1.00 0.57 H new ATOM 0 HB3 GLN A 48 -4.137 -4.726 -6.500 1.00 0.57 H new ATOM 0 HG2 GLN A 48 -3.325 -5.536 -9.319 1.00 1.16 H new ATOM 0 HG3 GLN A 48 -2.680 -6.358 -7.911 1.00 1.16 H new ATOM 0 HE21 GLN A 48 -5.205 -6.423 -10.102 1.00 2.51 H new ATOM 0 HE22 GLN A 48 -6.296 -7.445 -9.161 1.00 2.51 H new ATOM 721 N CYS A 49 -4.259 -1.512 -6.856 1.00 0.42 N ATOM 722 CA CYS A 49 -4.695 -0.406 -6.007 1.00 0.47 C ATOM 723 C CYS A 49 -5.849 0.378 -6.630 1.00 0.57 C ATOM 724 O CYS A 49 -6.712 0.927 -5.944 1.00 0.94 O ATOM 725 CB CYS A 49 -3.494 0.502 -5.745 1.00 0.51 C ATOM 726 SG CYS A 49 -3.896 2.145 -5.125 1.00 0.69 S ATOM 0 H CYS A 49 -3.258 -1.517 -7.054 1.00 0.42 H new ATOM 0 HA CYS A 49 -5.073 -0.809 -5.067 1.00 0.47 H new ATOM 0 HB2 CYS A 49 -2.837 0.011 -5.027 1.00 0.51 H new ATOM 0 HB3 CYS A 49 -2.930 0.609 -6.672 1.00 0.51 H new ATOM 731 N ARG A 50 -5.841 0.451 -7.953 1.00 0.43 N ATOM 732 CA ARG A 50 -6.868 1.072 -8.744 1.00 0.47 C ATOM 733 C ARG A 50 -8.084 0.156 -8.737 1.00 0.50 C ATOM 734 O ARG A 50 -9.043 0.450 -8.030 1.00 0.76 O ATOM 735 CB ARG A 50 -6.311 1.391 -10.143 1.00 0.49 C ATOM 736 CG ARG A 50 -7.071 2.479 -10.889 1.00 0.88 C ATOM 737 CD ARG A 50 -7.094 3.737 -10.013 1.00 2.37 C ATOM 738 NE ARG A 50 -7.273 4.952 -10.801 1.00 2.05 N ATOM 739 CZ ARG A 50 -8.435 5.270 -11.405 1.00 3.01 C ATOM 740 NH1 ARG A 50 -9.503 4.504 -11.197 1.00 4.01 N ATOM 741 NH2 ARG A 50 -8.533 6.343 -12.195 1.00 3.70 N ATOM 0 H ARG A 50 -5.086 0.061 -8.517 1.00 0.43 H new ATOM 0 HA ARG A 50 -7.190 2.029 -8.334 1.00 0.47 H new ATOM 0 HB2 ARG A 50 -5.269 1.695 -10.045 1.00 0.49 H new ATOM 0 HB3 ARG A 50 -6.323 0.480 -10.742 1.00 0.49 H new ATOM 0 HG2 ARG A 50 -6.591 2.690 -11.845 1.00 0.88 H new ATOM 0 HG3 ARG A 50 -8.087 2.150 -11.108 1.00 0.88 H new ATOM 0 HD2 ARG A 50 -7.901 3.656 -9.284 1.00 2.37 H new ATOM 0 HD3 ARG A 50 -6.162 3.804 -9.451 1.00 2.37 H new ATOM 0 HE ARG A 50 -6.483 5.590 -10.899 1.00 2.05 H new ATOM 0 HH11 ARG A 50 -9.435 3.689 -10.587 1.00 4.01 H new ATOM 0 HH12 ARG A 50 -10.389 4.732 -11.647 1.00 4.01 H new ATOM 0 HH21 ARG A 50 -7.719 6.938 -12.350 1.00 3.70 H new ATOM 0 HH22 ARG A 50 -9.421 6.567 -12.643 1.00 3.70 H new ATOM 755 N ALA A 51 -8.003 -0.969 -9.454 1.00 0.40 N ATOM 756 CA ALA A 51 -9.078 -1.934 -9.651 1.00 0.46 C ATOM 757 C ALA A 51 -9.868 -2.198 -8.368 1.00 0.48 C ATOM 758 O ALA A 51 -11.095 -2.236 -8.392 1.00 0.58 O ATOM 759 CB ALA A 51 -8.487 -3.239 -10.201 1.00 0.50 C ATOM 0 H ALA A 51 -7.144 -1.240 -9.933 1.00 0.40 H new ATOM 0 HA ALA A 51 -9.784 -1.514 -10.368 1.00 0.46 H new ATOM 0 HB1 ALA A 51 -9.286 -3.965 -10.351 1.00 0.50 H new ATOM 0 HB2 ALA A 51 -7.993 -3.042 -11.152 1.00 0.50 H new ATOM 0 HB3 ALA A 51 -7.762 -3.638 -9.491 1.00 0.50 H new ATOM 765 N ILE A 52 -9.166 -2.390 -7.249 1.00 0.44 N ATOM 766 CA ILE A 52 -9.795 -2.745 -5.988 1.00 0.49 C ATOM 767 C ILE A 52 -10.541 -1.556 -5.367 1.00 0.57 C ATOM 768 O ILE A 52 -11.543 -1.763 -4.685 1.00 0.78 O ATOM 769 CB ILE A 52 -8.722 -3.318 -5.047 1.00 0.52 C ATOM 770 CG1 ILE A 52 -8.071 -4.596 -5.623 1.00 0.64 C ATOM 771 CG2 ILE A 52 -9.282 -3.598 -3.648 1.00 0.72 C ATOM 772 CD1 ILE A 52 -8.965 -5.840 -5.590 1.00 1.68 C ATOM 0 H ILE A 52 -8.151 -2.303 -7.198 1.00 0.44 H new ATOM 0 HA ILE A 52 -10.555 -3.507 -6.163 1.00 0.49 H new ATOM 0 HB ILE A 52 -7.951 -2.553 -4.961 1.00 0.52 H new ATOM 0 HG12 ILE A 52 -7.776 -4.404 -6.655 1.00 0.64 H new ATOM 0 HG13 ILE A 52 -7.159 -4.806 -5.065 1.00 0.64 H new ATOM 0 HG21 ILE A 52 -8.492 -4.002 -3.014 1.00 0.72 H new ATOM 0 HG22 ILE A 52 -9.657 -2.671 -3.214 1.00 0.72 H new ATOM 0 HG23 ILE A 52 -10.095 -4.321 -3.719 1.00 0.72 H new ATOM 0 HD11 ILE A 52 -8.426 -6.687 -6.014 1.00 1.68 H new ATOM 0 HD12 ILE A 52 -9.239 -6.064 -4.559 1.00 1.68 H new ATOM 0 HD13 ILE A 52 -9.867 -5.656 -6.174 1.00 1.68 H new ATOM 784 N CYS A 53 -10.044 -0.326 -5.550 1.00 0.59 N ATOM 785 CA CYS A 53 -10.568 0.856 -4.862 1.00 0.69 C ATOM 786 C CYS A 53 -11.385 1.780 -5.777 1.00 0.90 C ATOM 787 O CYS A 53 -12.508 2.137 -5.432 1.00 1.27 O ATOM 788 CB CYS A 53 -9.435 1.610 -4.159 1.00 0.74 C ATOM 789 SG CYS A 53 -10.026 3.020 -3.195 1.00 1.31 S ATOM 0 H CYS A 53 -9.267 -0.125 -6.180 1.00 0.59 H new ATOM 0 HA CYS A 53 -11.270 0.500 -4.108 1.00 0.69 H new ATOM 0 HB2 CYS A 53 -8.901 0.924 -3.501 1.00 0.74 H new ATOM 0 HB3 CYS A 53 -8.720 1.959 -4.904 1.00 0.74 H new ATOM 794 N ARG A 54 -10.834 2.192 -6.926 1.00 0.99 N ATOM 795 CA ARG A 54 -11.467 3.003 -7.939 1.00 1.41 C ATOM 796 C ARG A 54 -11.296 2.386 -9.329 1.00 2.08 C ATOM 797 O ARG A 54 -10.161 2.290 -9.806 1.00 2.74 O ATOM 798 CB ARG A 54 -10.795 4.369 -7.966 1.00 1.53 C ATOM 799 CG ARG A 54 -10.612 5.109 -6.640 1.00 2.29 C ATOM 800 CD ARG A 54 -9.758 6.366 -6.883 1.00 2.19 C ATOM 801 NE ARG A 54 -8.391 6.181 -7.407 1.00 2.75 N ATOM 802 CZ ARG A 54 -7.436 5.316 -7.027 1.00 4.17 C ATOM 803 NH1 ARG A 54 -7.717 4.101 -6.541 1.00 4.96 N ATOM 804 NH2 ARG A 54 -6.163 5.697 -7.164 1.00 5.82 N ATOM 0 H ARG A 54 -9.876 1.946 -7.175 1.00 0.99 H new ATOM 0 HA ARG A 54 -12.528 3.075 -7.699 1.00 1.41 H new ATOM 0 HB2 ARG A 54 -9.811 4.247 -8.418 1.00 1.53 H new ATOM 0 HB3 ARG A 54 -11.373 5.012 -8.629 1.00 1.53 H new ATOM 0 HG2 ARG A 54 -11.582 5.386 -6.226 1.00 2.29 H new ATOM 0 HG3 ARG A 54 -10.128 4.460 -5.910 1.00 2.29 H new ATOM 0 HD2 ARG A 54 -10.299 7.008 -7.578 1.00 2.19 H new ATOM 0 HD3 ARG A 54 -9.684 6.908 -5.940 1.00 2.19 H new ATOM 0 HE ARG A 54 -8.132 6.803 -8.173 1.00 2.75 H new ATOM 0 HH11 ARG A 54 -8.687 3.801 -6.448 1.00 4.96 H new ATOM 0 HH12 ARG A 54 -6.961 3.475 -6.264 1.00 4.96 H new ATOM 0 HH21 ARG A 54 -5.944 6.617 -7.546 1.00 5.82 H new ATOM 0 HH22 ARG A 54 -5.410 5.068 -6.887 1.00 5.82 H new ATOM 818 N ALA A 55 -12.402 2.075 -10.008 1.00 2.92 N ATOM 819 CA ALA A 55 -12.385 1.870 -11.451 1.00 3.73 C ATOM 820 C ALA A 55 -11.948 3.159 -12.159 1.00 3.96 C ATOM 821 O ALA A 55 -11.052 3.073 -12.991 1.00 4.24 O ATOM 822 CB ALA A 55 -13.770 1.434 -11.930 1.00 4.87 C ATOM 823 OXT ALA A 55 -12.083 4.226 -11.557 1.00 4.12 O ATOM 0 H ALA A 55 -13.320 1.960 -9.578 1.00 2.92 H new ATOM 0 HA ALA A 55 -11.670 1.084 -11.694 1.00 3.73 H new ATOM 0 HB1 ALA A 55 -13.751 1.282 -13.009 1.00 4.87 H new ATOM 0 HB2 ALA A 55 -14.049 0.502 -11.438 1.00 4.87 H new ATOM 0 HB3 ALA A 55 -14.499 2.206 -11.685 1.00 4.87 H new TER 829 ALA A 55