USER MOD reduce.3.24.130724 H: found=0, std=0, add=634, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 632 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 41 THR OG1 : rot 180:sc= -0.0868 USER MOD Set 1.2: A 44 GLN : amide:sc= -0.0898 K(o=-0.18,f=-2.3) USER MOD Set 2.1: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 57 LYS NZ :NH3+ -151:sc= 1.29 (180deg=0.695) USER MOD Set 3.1: A 12 GLN : amide:sc= -6.9! C(o=-7!,f=-7.1!) USER MOD Set 3.2: A 39 CYS SG : rot 180:sc= -0.0829 USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ -148:sc= 0.00545 (180deg=-0.153) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -1.18 K(o=-1.2,f=-6.7!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 90:sc= 0.993 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -52:sc= 1.03 USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.383) USER MOD Single : A 21 HIS : no HD1:sc= -0.0258 X(o=-0.026,f=0) USER MOD Single : A 23 ASN : amide:sc= 2.01 K(o=2,f=-12!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -1.55 X(o=-1.5,f=-1.1) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 51 ASN : amide:sc= -0.261 K(o=-0.26,f=-0.86) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.529) USER MOD Single : A 60 ASN :FLIP amide:sc= -0.286 F(o=-1.5,f=-0.29) USER MOD Single : A 61 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.157) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.0953 USER MOD Single : A 63 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0209) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 3.675 -11.357 9.550 1.00 24.88 N ATOM 2 CA MET A 0 4.348 -10.307 10.336 1.00 23.60 C ATOM 3 C MET A 0 5.646 -10.907 10.878 1.00 23.41 C ATOM 4 O MET A 0 5.671 -12.122 11.058 1.00 23.90 O ATOM 5 CB MET A 0 3.457 -9.798 11.481 1.00 22.35 C ATOM 6 CG MET A 0 1.993 -9.557 11.080 1.00 22.32 C ATOM 7 SD MET A 0 1.020 -8.668 12.324 1.00 21.01 S ATOM 8 CE MET A 0 -0.625 -9.331 11.971 1.00 21.88 C ATOM 0 H1 MET A 0 3.147 -10.920 8.768 1.00 24.88 H new ATOM 0 H2 MET A 0 4.386 -12.012 9.165 1.00 24.88 H new ATOM 0 H3 MET A 0 3.017 -11.881 10.162 1.00 24.88 H new ATOM 0 HA MET A 0 4.557 -9.444 9.704 1.00 23.60 H new ATOM 0 HB2 MET A 0 3.484 -10.521 12.297 1.00 22.35 H new ATOM 0 HB3 MET A 0 3.875 -8.867 11.865 1.00 22.35 H new ATOM 0 HG2 MET A 0 1.971 -8.994 10.147 1.00 22.32 H new ATOM 0 HG3 MET A 0 1.519 -10.518 10.883 1.00 22.32 H new ATOM 0 HE1 MET A 0 -1.351 -8.886 12.652 1.00 21.88 H new ATOM 0 HE2 MET A 0 -0.900 -9.095 10.943 1.00 21.88 H new ATOM 0 HE3 MET A 0 -0.618 -10.413 12.105 1.00 21.88 H new ATOM 20 N ARG A 1 6.703 -10.110 11.079 1.00 22.97 N ATOM 21 CA ARG A 1 8.001 -10.598 11.547 1.00 23.01 C ATOM 22 C ARG A 1 8.659 -9.565 12.459 1.00 21.70 C ATOM 23 O ARG A 1 8.692 -9.741 13.673 1.00 21.03 O ATOM 24 CB ARG A 1 8.923 -10.943 10.359 1.00 24.40 C ATOM 25 CG ARG A 1 8.695 -12.351 9.798 1.00 25.52 C ATOM 26 CD ARG A 1 9.299 -13.436 10.707 1.00 25.96 C ATOM 27 NE ARG A 1 8.680 -14.743 10.438 1.00 26.53 N ATOM 28 CZ ARG A 1 9.130 -15.924 10.892 1.00 27.29 C ATOM 29 NH1 ARG A 1 10.093 -15.962 11.821 1.00 27.69 N ATOM 30 NH2 ARG A 1 8.615 -17.060 10.407 1.00 27.82 N ATOM 0 H ARG A 1 6.679 -9.103 10.920 1.00 22.97 H new ATOM 0 HA ARG A 1 7.837 -11.511 12.119 1.00 23.01 H new ATOM 0 HB2 ARG A 1 8.767 -10.214 9.564 1.00 24.40 H new ATOM 0 HB3 ARG A 1 9.962 -10.851 10.676 1.00 24.40 H new ATOM 0 HG2 ARG A 1 7.625 -12.527 9.684 1.00 25.52 H new ATOM 0 HG3 ARG A 1 9.138 -12.422 8.805 1.00 25.52 H new ATOM 0 HD2 ARG A 1 10.375 -13.497 10.543 1.00 25.96 H new ATOM 0 HD3 ARG A 1 9.150 -13.166 11.752 1.00 25.96 H new ATOM 0 HE ARG A 1 7.840 -14.753 9.859 1.00 26.53 H new ATOM 0 HH11 ARG A 1 10.485 -15.094 12.185 1.00 27.69 H new ATOM 0 HH12 ARG A 1 10.434 -16.859 12.165 1.00 27.69 H new ATOM 0 HH21 ARG A 1 7.884 -17.026 9.696 1.00 27.82 H new ATOM 0 HH22 ARG A 1 8.953 -17.960 10.748 1.00 27.82 H new ATOM 44 N LYS A 2 9.233 -8.507 11.875 1.00 21.57 N ATOM 45 CA LYS A 2 9.874 -7.463 12.659 1.00 20.54 C ATOM 46 C LYS A 2 8.806 -6.626 13.371 1.00 18.34 C ATOM 47 O LYS A 2 7.642 -6.619 12.973 1.00 17.72 O ATOM 48 CB LYS A 2 10.788 -6.603 11.768 1.00 21.60 C ATOM 49 CG LYS A 2 12.161 -6.284 12.393 1.00 22.31 C ATOM 50 CD LYS A 2 13.085 -7.515 12.457 1.00 23.17 C ATOM 51 CE LYS A 2 13.257 -8.090 13.877 1.00 22.89 C ATOM 52 NZ LYS A 2 13.547 -9.540 13.857 1.00 24.06 N ATOM 0 H LYS A 2 9.263 -8.358 10.866 1.00 21.57 H new ATOM 0 HA LYS A 2 10.509 -7.915 13.421 1.00 20.54 H new ATOM 0 HB2 LYS A 2 10.944 -7.119 10.821 1.00 21.60 H new ATOM 0 HB3 LYS A 2 10.278 -5.667 11.541 1.00 21.60 H new ATOM 0 HG2 LYS A 2 12.647 -5.500 11.812 1.00 22.31 H new ATOM 0 HG3 LYS A 2 12.015 -5.891 13.399 1.00 22.31 H new ATOM 0 HD2 LYS A 2 12.685 -8.292 11.806 1.00 23.17 H new ATOM 0 HD3 LYS A 2 14.065 -7.243 12.064 1.00 23.17 H new ATOM 0 HE2 LYS A 2 14.066 -7.566 14.385 1.00 22.89 H new ATOM 0 HE3 LYS A 2 12.350 -7.910 14.453 1.00 22.89 H new ATOM 0 HZ1 LYS A 2 13.655 -9.886 14.832 1.00 24.06 H new ATOM 0 HZ2 LYS A 2 12.763 -10.044 13.396 1.00 24.06 H new ATOM 0 HZ3 LYS A 2 14.427 -9.711 13.329 1.00 24.06 H new ATOM 66 N ARG A 3 9.215 -5.921 14.427 1.00 17.36 N ATOM 67 CA ARG A 3 8.335 -5.052 15.194 1.00 15.38 C ATOM 68 C ARG A 3 7.865 -3.890 14.316 1.00 14.43 C ATOM 69 O ARG A 3 8.635 -2.969 14.056 1.00 15.10 O ATOM 70 CB ARG A 3 9.066 -4.554 16.459 1.00 15.59 C ATOM 71 CG ARG A 3 8.299 -4.919 17.733 1.00 14.82 C ATOM 72 CD ARG A 3 6.992 -4.130 17.890 1.00 13.54 C ATOM 73 NE ARG A 3 7.172 -2.840 18.578 1.00 13.20 N ATOM 74 CZ ARG A 3 6.822 -1.666 18.033 1.00 13.08 C ATOM 75 NH1 ARG A 3 7.321 -1.297 16.849 1.00 14.09 N ATOM 76 NH2 ARG A 3 5.960 -0.878 18.683 1.00 12.33 N ATOM 0 H ARG A 3 10.174 -5.940 14.773 1.00 17.36 H new ATOM 0 HA ARG A 3 7.453 -5.606 15.516 1.00 15.38 H new ATOM 0 HB2 ARG A 3 10.065 -4.989 16.498 1.00 15.59 H new ATOM 0 HB3 ARG A 3 9.191 -3.472 16.406 1.00 15.59 H new ATOM 0 HG2 ARG A 3 8.075 -5.986 17.723 1.00 14.82 H new ATOM 0 HG3 ARG A 3 8.935 -4.735 18.599 1.00 14.82 H new ATOM 0 HD2 ARG A 3 6.562 -3.952 16.904 1.00 13.54 H new ATOM 0 HD3 ARG A 3 6.275 -4.734 18.446 1.00 13.54 H new ATOM 0 HE ARG A 3 7.582 -2.840 19.512 1.00 13.20 H new ATOM 0 HH11 ARG A 3 7.971 -1.910 16.356 1.00 14.09 H new ATOM 0 HH12 ARG A 3 7.052 -0.403 16.438 1.00 14.09 H new ATOM 0 HH21 ARG A 3 5.578 -1.173 19.582 1.00 12.33 H new ATOM 0 HH22 ARG A 3 5.685 0.018 18.281 1.00 12.33 H new ATOM 90 N GLY A 4 6.601 -3.922 13.892 1.00 13.11 N ATOM 91 CA GLY A 4 5.978 -2.870 13.104 1.00 12.27 C ATOM 92 C GLY A 4 4.883 -2.200 13.927 1.00 9.90 C ATOM 93 O GLY A 4 5.052 -1.978 15.126 1.00 9.04 O ATOM 0 H GLY A 4 5.972 -4.699 14.094 1.00 13.11 H new ATOM 0 HA2 GLY A 4 6.725 -2.134 12.805 1.00 12.27 H new ATOM 0 HA3 GLY A 4 5.557 -3.287 12.189 1.00 12.27 H new ATOM 97 N ARG A 5 3.756 -1.894 13.283 1.00 9.17 N ATOM 98 CA ARG A 5 2.612 -1.271 13.925 1.00 7.11 C ATOM 99 C ARG A 5 1.375 -1.550 13.066 1.00 6.52 C ATOM 100 O ARG A 5 0.752 -0.608 12.574 1.00 7.07 O ATOM 101 CB ARG A 5 2.887 0.236 14.099 1.00 7.70 C ATOM 102 CG ARG A 5 2.004 0.847 15.193 1.00 6.81 C ATOM 103 CD ARG A 5 2.179 2.373 15.263 1.00 8.43 C ATOM 104 NE ARG A 5 0.887 3.032 15.500 1.00 8.83 N ATOM 105 CZ ARG A 5 0.288 3.758 14.548 1.00 10.26 C ATOM 106 NH1 ARG A 5 0.632 5.039 14.393 1.00 11.75 N ATOM 107 NH2 ARG A 5 -0.615 3.180 13.750 1.00 10.58 N ATOM 0 H ARG A 5 3.616 -2.076 12.289 1.00 9.17 H new ATOM 0 HA ARG A 5 2.435 -1.680 14.920 1.00 7.11 H new ATOM 0 HB2 ARG A 5 3.937 0.388 14.350 1.00 7.70 H new ATOM 0 HB3 ARG A 5 2.707 0.751 13.155 1.00 7.70 H new ATOM 0 HG2 ARG A 5 0.959 0.607 14.996 1.00 6.81 H new ATOM 0 HG3 ARG A 5 2.257 0.405 16.157 1.00 6.81 H new ATOM 0 HD2 ARG A 5 2.875 2.628 16.062 1.00 8.43 H new ATOM 0 HD3 ARG A 5 2.614 2.738 14.332 1.00 8.43 H new ATOM 0 HE ARG A 5 0.437 2.934 16.410 1.00 8.83 H new ATOM 0 HH11 ARG A 5 1.343 5.453 14.996 1.00 11.75 H new ATOM 0 HH12 ARG A 5 0.184 5.604 13.672 1.00 11.75 H new ATOM 0 HH21 ARG A 5 -0.843 2.193 13.869 1.00 10.58 H new ATOM 0 HH22 ARG A 5 -1.076 3.726 13.022 1.00 10.58 H new ATOM 121 N GLN A 6 1.070 -2.842 12.852 1.00 5.98 N ATOM 122 CA GLN A 6 -0.018 -3.313 12.023 1.00 5.75 C ATOM 123 C GLN A 6 -1.325 -2.637 12.437 1.00 3.62 C ATOM 124 O GLN A 6 -1.663 -1.606 11.877 1.00 4.15 O ATOM 125 CB GLN A 6 -0.010 -4.850 12.077 1.00 6.68 C ATOM 126 CG GLN A 6 -0.758 -5.526 10.926 1.00 7.74 C ATOM 127 CD GLN A 6 -2.255 -5.728 11.168 1.00 8.26 C ATOM 128 OE1 GLN A 6 -2.739 -5.539 12.276 1.00 8.16 O ATOM 129 NE2 GLN A 6 -3.031 -6.056 10.142 1.00 9.44 N ATOM 0 H GLN A 6 1.603 -3.603 13.274 1.00 5.98 H new ATOM 0 HA GLN A 6 0.099 -3.037 10.975 1.00 5.75 H new ATOM 0 HB2 GLN A 6 1.024 -5.196 12.076 1.00 6.68 H new ATOM 0 HB3 GLN A 6 -0.453 -5.171 13.020 1.00 6.68 H new ATOM 0 HG2 GLN A 6 -0.627 -4.928 10.024 1.00 7.74 H new ATOM 0 HG3 GLN A 6 -0.301 -6.497 10.734 1.00 7.74 H new ATOM 0 HE21 GLN A 6 -2.620 -6.212 9.221 1.00 9.44 H new ATOM 0 HE22 GLN A 6 -4.038 -6.152 10.274 1.00 9.44 H new ATOM 138 N THR A 7 -2.059 -3.184 13.407 1.00 1.92 N ATOM 139 CA THR A 7 -3.348 -2.664 13.859 1.00 1.29 C ATOM 140 C THR A 7 -4.284 -2.318 12.677 1.00 1.45 C ATOM 141 O THR A 7 -5.156 -1.460 12.781 1.00 2.59 O ATOM 142 CB THR A 7 -3.094 -1.544 14.898 1.00 2.87 C ATOM 143 OG1 THR A 7 -4.043 -1.614 15.940 1.00 4.57 O ATOM 144 CG2 THR A 7 -3.047 -0.106 14.367 1.00 4.57 C ATOM 0 H THR A 7 -1.766 -4.021 13.911 1.00 1.92 H new ATOM 0 HA THR A 7 -3.920 -3.431 14.381 1.00 1.29 H new ATOM 0 HB THR A 7 -2.083 -1.751 15.248 1.00 2.87 H new ATOM 0 HG1 THR A 7 -3.869 -0.901 16.590 1.00 4.57 H new ATOM 0 HG21 THR A 7 -2.863 0.581 15.193 1.00 4.57 H new ATOM 0 HG22 THR A 7 -2.246 -0.015 13.634 1.00 4.57 H new ATOM 0 HG23 THR A 7 -3.999 0.139 13.896 1.00 4.57 H new ATOM 152 N TYR A 8 -4.100 -3.003 11.539 1.00 0.76 N ATOM 153 CA TYR A 8 -4.833 -2.782 10.300 1.00 0.78 C ATOM 154 C TYR A 8 -5.843 -3.904 10.130 1.00 0.81 C ATOM 155 O TYR A 8 -5.676 -5.004 10.663 1.00 0.87 O ATOM 156 CB TYR A 8 -3.913 -2.762 9.065 1.00 0.78 C ATOM 157 CG TYR A 8 -2.746 -1.794 9.075 1.00 0.83 C ATOM 158 CD1 TYR A 8 -2.922 -0.454 9.471 1.00 2.19 C ATOM 159 CD2 TYR A 8 -1.464 -2.245 8.704 1.00 1.66 C ATOM 160 CE1 TYR A 8 -1.800 0.368 9.676 1.00 2.15 C ATOM 161 CE2 TYR A 8 -0.344 -1.421 8.906 1.00 1.79 C ATOM 162 CZ TYR A 8 -0.510 -0.154 9.486 1.00 0.96 C ATOM 163 OH TYR A 8 0.568 0.505 9.996 1.00 1.02 O ATOM 0 H TYR A 8 -3.411 -3.751 11.461 1.00 0.76 H new ATOM 0 HA TYR A 8 -5.317 -1.808 10.370 1.00 0.78 H new ATOM 0 HB2 TYR A 8 -3.515 -3.767 8.926 1.00 0.78 H new ATOM 0 HB3 TYR A 8 -4.527 -2.539 8.192 1.00 0.78 H new ATOM 0 HD1 TYR A 8 -3.916 -0.059 9.617 1.00 2.19 H new ATOM 0 HD2 TYR A 8 -1.342 -3.224 8.264 1.00 1.66 H new ATOM 0 HE1 TYR A 8 -1.930 1.397 9.978 1.00 2.15 H new ATOM 0 HE2 TYR A 8 0.639 -1.761 8.616 1.00 1.79 H new ATOM 0 HH TYR A 8 0.746 0.187 10.906 1.00 1.02 H new ATOM 173 N THR A 9 -6.865 -3.639 9.325 1.00 0.93 N ATOM 174 CA THR A 9 -7.911 -4.586 9.028 1.00 1.12 C ATOM 175 C THR A 9 -7.361 -5.540 7.973 1.00 1.00 C ATOM 176 O THR A 9 -6.564 -5.149 7.118 1.00 0.87 O ATOM 177 CB THR A 9 -9.146 -3.792 8.571 1.00 1.43 C ATOM 178 OG1 THR A 9 -8.735 -2.698 7.780 1.00 1.74 O ATOM 179 CG2 THR A 9 -9.904 -3.232 9.781 1.00 1.30 C ATOM 0 H THR A 9 -6.984 -2.741 8.856 1.00 0.93 H new ATOM 0 HA THR A 9 -8.220 -5.185 9.885 1.00 1.12 H new ATOM 0 HB THR A 9 -9.792 -4.464 8.005 1.00 1.43 H new ATOM 0 HG1 THR A 9 -9.522 -2.192 7.487 1.00 1.74 H new ATOM 0 HG21 THR A 9 -10.775 -2.673 9.438 1.00 1.30 H new ATOM 0 HG22 THR A 9 -10.229 -4.054 10.419 1.00 1.30 H new ATOM 0 HG23 THR A 9 -9.248 -2.570 10.347 1.00 1.30 H new ATOM 187 N ARG A 10 -7.767 -6.810 8.034 1.00 1.05 N ATOM 188 CA ARG A 10 -7.338 -7.792 7.053 1.00 0.94 C ATOM 189 C ARG A 10 -7.613 -7.246 5.648 1.00 0.82 C ATOM 190 O ARG A 10 -6.756 -7.297 4.769 1.00 0.74 O ATOM 191 CB ARG A 10 -8.050 -9.128 7.325 1.00 1.08 C ATOM 192 CG ARG A 10 -7.485 -10.274 6.494 1.00 1.08 C ATOM 193 CD ARG A 10 -8.068 -10.285 5.080 1.00 2.23 C ATOM 194 NE ARG A 10 -8.790 -11.537 4.832 1.00 2.71 N ATOM 195 CZ ARG A 10 -9.772 -11.725 3.932 1.00 4.31 C ATOM 196 NH1 ARG A 10 -10.544 -10.701 3.545 1.00 5.49 N ATOM 197 NH2 ARG A 10 -9.965 -12.938 3.406 1.00 5.25 N ATOM 0 H ARG A 10 -8.391 -7.176 8.753 1.00 1.05 H new ATOM 0 HA ARG A 10 -6.267 -7.979 7.127 1.00 0.94 H new ATOM 0 HB2 ARG A 10 -7.961 -9.374 8.383 1.00 1.08 H new ATOM 0 HB3 ARG A 10 -9.113 -9.019 7.111 1.00 1.08 H new ATOM 0 HG2 ARG A 10 -6.400 -10.185 6.440 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -7.703 -11.222 6.985 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -8.742 -9.438 4.952 1.00 2.23 H new ATOM 0 HD3 ARG A 10 -7.268 -10.169 4.349 1.00 2.23 H new ATOM 0 HE ARG A 10 -8.522 -12.343 5.396 1.00 2.71 H new ATOM 0 HH11 ARG A 10 -10.389 -9.771 3.933 1.00 5.49 H new ATOM 0 HH12 ARG A 10 -11.287 -10.852 2.862 1.00 5.49 H new ATOM 0 HH21 ARG A 10 -9.369 -13.717 3.687 1.00 5.25 H new ATOM 0 HH22 ARG A 10 -10.708 -13.085 2.723 1.00 5.25 H new ATOM 211 N TYR A 11 -8.823 -6.707 5.454 1.00 0.86 N ATOM 212 CA TYR A 11 -9.269 -6.145 4.185 1.00 0.84 C ATOM 213 C TYR A 11 -8.306 -5.063 3.696 1.00 0.75 C ATOM 214 O TYR A 11 -7.939 -5.045 2.524 1.00 0.72 O ATOM 215 CB TYR A 11 -10.690 -5.585 4.335 1.00 1.01 C ATOM 216 CG TYR A 11 -11.385 -5.299 3.014 1.00 0.92 C ATOM 217 CD1 TYR A 11 -10.962 -4.233 2.195 1.00 1.86 C ATOM 218 CD2 TYR A 11 -12.453 -6.114 2.594 1.00 1.83 C ATOM 219 CE1 TYR A 11 -11.549 -4.036 0.934 1.00 1.71 C ATOM 220 CE2 TYR A 11 -13.080 -5.876 1.360 1.00 2.16 C ATOM 221 CZ TYR A 11 -12.614 -4.849 0.522 1.00 1.30 C ATOM 222 OH TYR A 11 -13.237 -4.598 -0.664 1.00 1.66 O ATOM 0 H TYR A 11 -9.527 -6.651 6.190 1.00 0.86 H new ATOM 0 HA TYR A 11 -9.280 -6.938 3.437 1.00 0.84 H new ATOM 0 HB2 TYR A 11 -11.291 -6.295 4.904 1.00 1.01 H new ATOM 0 HB3 TYR A 11 -10.647 -4.665 4.918 1.00 1.01 H new ATOM 0 HD1 TYR A 11 -10.185 -3.566 2.538 1.00 1.86 H new ATOM 0 HD2 TYR A 11 -12.791 -6.925 3.222 1.00 1.83 H new ATOM 0 HE1 TYR A 11 -11.180 -3.258 0.282 1.00 1.71 H new ATOM 0 HE2 TYR A 11 -13.920 -6.482 1.055 1.00 2.16 H new ATOM 0 HH TYR A 11 -13.953 -5.253 -0.802 1.00 1.66 H new ATOM 232 N GLN A 12 -7.910 -4.158 4.598 1.00 0.78 N ATOM 233 CA GLN A 12 -7.004 -3.074 4.268 1.00 0.79 C ATOM 234 C GLN A 12 -5.767 -3.649 3.598 1.00 0.64 C ATOM 235 O GLN A 12 -5.445 -3.305 2.460 1.00 0.63 O ATOM 236 CB GLN A 12 -6.671 -2.285 5.540 1.00 0.94 C ATOM 237 CG GLN A 12 -5.589 -1.217 5.385 1.00 1.24 C ATOM 238 CD GLN A 12 -6.132 0.075 4.800 1.00 2.89 C ATOM 239 OE1 GLN A 12 -5.677 0.530 3.759 1.00 4.59 O ATOM 240 NE2 GLN A 12 -7.082 0.694 5.492 1.00 2.99 N ATOM 0 H GLN A 12 -8.213 -4.164 5.572 1.00 0.78 H new ATOM 0 HA GLN A 12 -7.467 -2.379 3.567 1.00 0.79 H new ATOM 0 HB2 GLN A 12 -7.582 -1.806 5.899 1.00 0.94 H new ATOM 0 HB3 GLN A 12 -6.356 -2.988 6.311 1.00 0.94 H new ATOM 0 HG2 GLN A 12 -5.142 -1.013 6.358 1.00 1.24 H new ATOM 0 HG3 GLN A 12 -4.795 -1.598 4.743 1.00 1.24 H new ATOM 0 HE21 GLN A 12 -7.435 0.281 6.356 1.00 2.99 H new ATOM 0 HE22 GLN A 12 -7.459 1.582 5.160 1.00 2.99 H new ATOM 249 N THR A 13 -5.091 -4.550 4.315 1.00 0.57 N ATOM 250 CA THR A 13 -3.869 -5.123 3.771 1.00 0.48 C ATOM 251 C THR A 13 -4.205 -5.936 2.524 1.00 0.45 C ATOM 252 O THR A 13 -3.376 -5.997 1.632 1.00 0.46 O ATOM 253 CB THR A 13 -3.079 -5.912 4.835 1.00 0.52 C ATOM 254 OG1 THR A 13 -1.955 -5.164 5.238 1.00 0.54 O ATOM 255 CG2 THR A 13 -2.504 -7.234 4.342 1.00 0.56 C ATOM 0 H THR A 13 -5.360 -4.886 5.240 1.00 0.57 H new ATOM 0 HA THR A 13 -3.195 -4.322 3.467 1.00 0.48 H new ATOM 0 HB THR A 13 -3.802 -6.103 5.628 1.00 0.52 H new ATOM 0 HG1 THR A 13 -1.444 -4.889 4.448 1.00 0.54 H new ATOM 0 HG21 THR A 13 -1.965 -7.722 5.154 1.00 0.56 H new ATOM 0 HG22 THR A 13 -3.315 -7.880 4.005 1.00 0.56 H new ATOM 0 HG23 THR A 13 -1.821 -7.047 3.514 1.00 0.56 H new ATOM 263 N LEU A 14 -5.390 -6.549 2.430 1.00 0.52 N ATOM 264 CA LEU A 14 -5.782 -7.321 1.264 1.00 0.52 C ATOM 265 C LEU A 14 -5.621 -6.474 -0.004 1.00 0.51 C ATOM 266 O LEU A 14 -4.941 -6.902 -0.933 1.00 0.51 O ATOM 267 CB LEU A 14 -7.229 -7.820 1.425 1.00 0.75 C ATOM 268 CG LEU A 14 -7.629 -9.099 0.668 1.00 0.97 C ATOM 269 CD1 LEU A 14 -6.852 -9.391 -0.617 1.00 1.84 C ATOM 270 CD2 LEU A 14 -7.572 -10.314 1.592 1.00 1.88 C ATOM 0 H LEU A 14 -6.098 -6.519 3.164 1.00 0.52 H new ATOM 0 HA LEU A 14 -5.134 -8.192 1.172 1.00 0.52 H new ATOM 0 HB2 LEU A 14 -7.411 -7.987 2.487 1.00 0.75 H new ATOM 0 HB3 LEU A 14 -7.898 -7.019 1.109 1.00 0.75 H new ATOM 0 HG LEU A 14 -8.650 -8.902 0.342 1.00 0.97 H new ATOM 0 HD11 LEU A 14 -7.220 -10.315 -1.063 1.00 1.84 H new ATOM 0 HD12 LEU A 14 -6.989 -8.569 -1.320 1.00 1.84 H new ATOM 0 HD13 LEU A 14 -5.792 -9.497 -0.385 1.00 1.84 H new ATOM 0 HD21 LEU A 14 -7.858 -11.207 1.037 1.00 1.88 H new ATOM 0 HD22 LEU A 14 -6.558 -10.434 1.974 1.00 1.88 H new ATOM 0 HD23 LEU A 14 -8.259 -10.169 2.426 1.00 1.88 H new ATOM 282 N GLU A 15 -6.243 -5.289 -0.068 1.00 0.62 N ATOM 283 CA GLU A 15 -6.245 -4.512 -1.313 1.00 0.73 C ATOM 284 C GLU A 15 -4.920 -3.763 -1.539 1.00 0.67 C ATOM 285 O GLU A 15 -4.344 -3.851 -2.616 1.00 0.71 O ATOM 286 CB GLU A 15 -7.467 -3.621 -1.393 1.00 0.97 C ATOM 287 CG GLU A 15 -7.228 -2.333 -0.625 1.00 1.99 C ATOM 288 CD GLU A 15 -7.301 -1.155 -1.588 1.00 3.62 C ATOM 289 OE1 GLU A 15 -8.418 -0.666 -1.855 1.00 4.09 O ATOM 290 OE2 GLU A 15 -6.203 -0.806 -2.066 1.00 5.09 O ATOM 0 H GLU A 15 -6.741 -4.855 0.710 1.00 0.62 H new ATOM 0 HA GLU A 15 -6.316 -5.212 -2.145 1.00 0.73 H new ATOM 0 HB2 GLU A 15 -7.694 -3.395 -2.435 1.00 0.97 H new ATOM 0 HB3 GLU A 15 -8.333 -4.141 -0.984 1.00 0.97 H new ATOM 0 HG2 GLU A 15 -7.974 -2.221 0.162 1.00 1.99 H new ATOM 0 HG3 GLU A 15 -6.253 -2.361 -0.139 1.00 1.99 H new ATOM 297 N LEU A 16 -4.292 -3.370 -0.425 1.00 0.59 N ATOM 298 CA LEU A 16 -2.871 -3.050 -0.399 1.00 0.49 C ATOM 299 C LEU A 16 -1.972 -4.159 -0.972 1.00 0.44 C ATOM 300 O LEU A 16 -1.135 -3.829 -1.815 1.00 0.50 O ATOM 301 CB LEU A 16 -2.424 -2.661 1.005 1.00 0.50 C ATOM 302 CG LEU A 16 -2.319 -1.190 1.365 1.00 0.56 C ATOM 303 CD1 LEU A 16 -3.355 -0.298 0.713 1.00 0.70 C ATOM 304 CD2 LEU A 16 -2.267 -1.060 2.886 1.00 0.64 C ATOM 0 H LEU A 16 -4.757 -3.267 0.477 1.00 0.59 H new ATOM 0 HA LEU A 16 -2.749 -2.194 -1.062 1.00 0.49 H new ATOM 0 HB2 LEU A 16 -3.115 -3.123 1.710 1.00 0.50 H new ATOM 0 HB3 LEU A 16 -1.446 -3.112 1.175 1.00 0.50 H new ATOM 0 HG LEU A 16 -1.390 -0.809 0.941 1.00 0.56 H new ATOM 0 HD11 LEU A 16 -3.199 0.733 1.031 1.00 0.70 H new ATOM 0 HD12 LEU A 16 -3.260 -0.362 -0.371 1.00 0.70 H new ATOM 0 HD13 LEU A 16 -4.353 -0.622 1.010 1.00 0.70 H new ATOM 0 HD21 LEU A 16 -2.191 -0.007 3.159 1.00 0.64 H new ATOM 0 HD22 LEU A 16 -3.174 -1.483 3.319 1.00 0.64 H new ATOM 0 HD23 LEU A 16 -1.399 -1.597 3.268 1.00 0.64 H new ATOM 316 N GLU A 17 -2.160 -5.443 -0.704 1.00 0.45 N ATOM 317 CA GLU A 17 -1.359 -6.491 -1.319 1.00 0.48 C ATOM 318 C GLU A 17 -1.783 -6.785 -2.767 1.00 0.53 C ATOM 319 O GLU A 17 -0.932 -6.938 -3.649 1.00 0.57 O ATOM 320 CB GLU A 17 -1.337 -7.713 -0.378 1.00 0.52 C ATOM 321 CG GLU A 17 0.060 -7.918 0.187 1.00 0.87 C ATOM 322 CD GLU A 17 0.349 -9.313 0.707 1.00 1.13 C ATOM 323 OE1 GLU A 17 0.169 -9.525 1.921 1.00 1.78 O ATOM 324 OE2 GLU A 17 0.963 -10.070 -0.084 1.00 2.22 O ATOM 0 H GLU A 17 -2.869 -5.787 -0.057 1.00 0.45 H new ATOM 0 HA GLU A 17 -0.328 -6.157 -1.434 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -2.048 -7.567 0.435 1.00 0.52 H new ATOM 0 HB3 GLU A 17 -1.652 -8.604 -0.921 1.00 0.52 H new ATOM 0 HG2 GLU A 17 0.787 -7.679 -0.589 1.00 0.87 H new ATOM 0 HG3 GLU A 17 0.214 -7.206 0.998 1.00 0.87 H new ATOM 331 N LYS A 18 -3.088 -6.835 -3.028 1.00 0.57 N ATOM 332 CA LYS A 18 -3.635 -7.104 -4.350 1.00 0.65 C ATOM 333 C LYS A 18 -3.114 -6.069 -5.359 1.00 0.69 C ATOM 334 O LYS A 18 -2.572 -6.416 -6.410 1.00 0.80 O ATOM 335 CB LYS A 18 -5.168 -7.162 -4.232 1.00 0.73 C ATOM 336 CG LYS A 18 -5.854 -7.890 -5.397 1.00 1.82 C ATOM 337 CD LYS A 18 -7.221 -8.491 -5.010 1.00 2.24 C ATOM 338 CE LYS A 18 -8.401 -7.518 -5.162 1.00 2.78 C ATOM 339 NZ LYS A 18 -8.324 -6.342 -4.266 1.00 3.53 N ATOM 0 H LYS A 18 -3.802 -6.687 -2.315 1.00 0.57 H new ATOM 0 HA LYS A 18 -3.304 -8.068 -4.736 1.00 0.65 H new ATOM 0 HB2 LYS A 18 -5.432 -7.660 -3.299 1.00 0.73 H new ATOM 0 HB3 LYS A 18 -5.557 -6.145 -4.172 1.00 0.73 H new ATOM 0 HG2 LYS A 18 -5.991 -7.193 -6.224 1.00 1.82 H new ATOM 0 HG3 LYS A 18 -5.202 -8.686 -5.756 1.00 1.82 H new ATOM 0 HD2 LYS A 18 -7.407 -9.370 -5.627 1.00 2.24 H new ATOM 0 HD3 LYS A 18 -7.176 -8.832 -3.976 1.00 2.24 H new ATOM 0 HE2 LYS A 18 -8.445 -7.174 -6.195 1.00 2.78 H new ATOM 0 HE3 LYS A 18 -9.329 -8.054 -4.964 1.00 2.78 H new ATOM 0 HZ1 LYS A 18 -9.254 -5.880 -4.219 1.00 3.53 H new ATOM 0 HZ2 LYS A 18 -8.042 -6.649 -3.313 1.00 3.53 H new ATOM 0 HZ3 LYS A 18 -7.622 -5.670 -4.635 1.00 3.53 H new ATOM 353 N GLU A 19 -3.214 -4.793 -4.986 1.00 0.71 N ATOM 354 CA GLU A 19 -2.714 -3.677 -5.767 1.00 0.78 C ATOM 355 C GLU A 19 -1.185 -3.673 -5.822 1.00 0.67 C ATOM 356 O GLU A 19 -0.615 -3.378 -6.871 1.00 0.75 O ATOM 357 CB GLU A 19 -3.291 -2.350 -5.256 1.00 0.95 C ATOM 358 CG GLU A 19 -4.632 -2.041 -5.948 1.00 1.95 C ATOM 359 CD GLU A 19 -5.676 -3.164 -5.831 1.00 3.54 C ATOM 360 OE1 GLU A 19 -5.660 -4.048 -6.715 1.00 4.84 O ATOM 361 OE2 GLU A 19 -6.486 -3.146 -4.880 1.00 4.50 O ATOM 0 H GLU A 19 -3.656 -4.507 -4.112 1.00 0.71 H new ATOM 0 HA GLU A 19 -3.057 -3.798 -6.795 1.00 0.78 H new ATOM 0 HB2 GLU A 19 -3.436 -2.401 -4.177 1.00 0.95 H new ATOM 0 HB3 GLU A 19 -2.583 -1.543 -5.445 1.00 0.95 H new ATOM 0 HG2 GLU A 19 -5.047 -1.129 -5.520 1.00 1.95 H new ATOM 0 HG3 GLU A 19 -4.446 -1.842 -7.003 1.00 1.95 H new ATOM 368 N PHE A 20 -0.502 -4.009 -4.724 1.00 0.59 N ATOM 369 CA PHE A 20 0.955 -4.120 -4.745 1.00 0.61 C ATOM 370 C PHE A 20 1.443 -5.015 -5.885 1.00 0.62 C ATOM 371 O PHE A 20 2.317 -4.619 -6.654 1.00 0.69 O ATOM 372 CB PHE A 20 1.496 -4.658 -3.425 1.00 0.73 C ATOM 373 CG PHE A 20 3.008 -4.703 -3.382 1.00 0.94 C ATOM 374 CD1 PHE A 20 3.711 -5.836 -3.840 1.00 1.78 C ATOM 375 CD2 PHE A 20 3.711 -3.615 -2.840 1.00 2.30 C ATOM 376 CE1 PHE A 20 5.081 -5.968 -3.544 1.00 1.86 C ATOM 377 CE2 PHE A 20 5.087 -3.725 -2.596 1.00 2.33 C ATOM 378 CZ PHE A 20 5.728 -4.954 -2.820 1.00 1.17 C ATOM 0 H PHE A 20 -0.931 -4.207 -3.820 1.00 0.59 H new ATOM 0 HA PHE A 20 1.333 -3.110 -4.903 1.00 0.61 H new ATOM 0 HB2 PHE A 20 1.133 -4.034 -2.608 1.00 0.73 H new ATOM 0 HB3 PHE A 20 1.103 -5.661 -3.259 1.00 0.73 H new ATOM 0 HD1 PHE A 20 3.202 -6.597 -4.414 1.00 1.78 H new ATOM 0 HD2 PHE A 20 3.193 -2.695 -2.612 1.00 2.30 H new ATOM 0 HE1 PHE A 20 5.628 -6.840 -3.870 1.00 1.86 H new ATOM 0 HE2 PHE A 20 5.648 -2.874 -2.240 1.00 2.33 H new ATOM 0 HZ PHE A 20 6.723 -5.120 -2.434 1.00 1.17 H new ATOM 388 N HIS A 21 0.902 -6.233 -5.986 1.00 0.68 N ATOM 389 CA HIS A 21 1.259 -7.132 -7.079 1.00 0.82 C ATOM 390 C HIS A 21 0.981 -6.472 -8.435 1.00 0.80 C ATOM 391 O HIS A 21 1.805 -6.577 -9.341 1.00 1.02 O ATOM 392 CB HIS A 21 0.578 -8.498 -6.898 1.00 0.97 C ATOM 393 CG HIS A 21 0.131 -9.162 -8.177 1.00 1.98 C ATOM 394 ND1 HIS A 21 -1.177 -9.320 -8.572 1.00 3.30 N ATOM 395 CD2 HIS A 21 0.930 -9.651 -9.178 1.00 3.07 C ATOM 396 CE1 HIS A 21 -1.165 -9.909 -9.780 1.00 4.64 C ATOM 397 NE2 HIS A 21 0.095 -10.132 -10.191 1.00 4.48 N ATOM 0 H HIS A 21 0.221 -6.613 -5.329 1.00 0.68 H new ATOM 0 HA HIS A 21 2.331 -7.326 -7.057 1.00 0.82 H new ATOM 0 HB2 HIS A 21 1.268 -9.165 -6.382 1.00 0.97 H new ATOM 0 HB3 HIS A 21 -0.289 -8.372 -6.250 1.00 0.97 H new ATOM 0 HD2 HIS A 21 2.010 -9.663 -9.183 1.00 3.07 H new ATOM 0 HE1 HIS A 21 -2.049 -10.168 -10.344 1.00 4.64 H new ATOM 0 HE2 HIS A 21 0.385 -10.566 -11.068 1.00 4.48 H new ATOM 405 N PHE A 22 -0.143 -5.765 -8.568 1.00 0.66 N ATOM 406 CA PHE A 22 -0.442 -4.992 -9.759 1.00 0.66 C ATOM 407 C PHE A 22 0.606 -3.899 -10.026 1.00 0.66 C ATOM 408 O PHE A 22 0.834 -3.563 -11.186 1.00 0.92 O ATOM 409 CB PHE A 22 -1.847 -4.382 -9.630 1.00 0.68 C ATOM 410 CG PHE A 22 -2.987 -5.148 -10.276 1.00 0.82 C ATOM 411 CD1 PHE A 22 -2.922 -5.483 -11.641 1.00 2.14 C ATOM 412 CD2 PHE A 22 -4.182 -5.366 -9.563 1.00 1.86 C ATOM 413 CE1 PHE A 22 -4.019 -6.097 -12.270 1.00 2.25 C ATOM 414 CE2 PHE A 22 -5.290 -5.950 -10.201 1.00 2.00 C ATOM 415 CZ PHE A 22 -5.203 -6.333 -11.550 1.00 1.31 C ATOM 0 H PHE A 22 -0.866 -5.717 -7.850 1.00 0.66 H new ATOM 0 HA PHE A 22 -0.411 -5.666 -10.615 1.00 0.66 H new ATOM 0 HB2 PHE A 22 -2.072 -4.268 -8.570 1.00 0.68 H new ATOM 0 HB3 PHE A 22 -1.824 -3.381 -10.060 1.00 0.68 H new ATOM 0 HD1 PHE A 22 -2.027 -5.268 -12.207 1.00 2.14 H new ATOM 0 HD2 PHE A 22 -4.247 -5.084 -8.523 1.00 1.86 H new ATOM 0 HE1 PHE A 22 -3.952 -6.388 -13.308 1.00 2.25 H new ATOM 0 HE2 PHE A 22 -6.208 -6.104 -9.654 1.00 2.00 H new ATOM 0 HZ PHE A 22 -6.044 -6.808 -12.033 1.00 1.31 H new ATOM 425 N ASN A 23 1.210 -3.298 -8.991 1.00 0.94 N ATOM 426 CA ASN A 23 2.108 -2.156 -9.160 1.00 1.08 C ATOM 427 C ASN A 23 3.046 -1.943 -7.963 1.00 0.92 C ATOM 428 O ASN A 23 2.624 -1.533 -6.883 1.00 0.85 O ATOM 429 CB ASN A 23 1.306 -0.881 -9.480 1.00 1.29 C ATOM 430 CG ASN A 23 0.062 -0.676 -8.610 1.00 1.77 C ATOM 431 OD1 ASN A 23 -1.066 -0.723 -9.103 1.00 2.69 O ATOM 432 ND2 ASN A 23 0.224 -0.405 -7.320 1.00 3.14 N ATOM 0 H ASN A 23 1.089 -3.590 -8.021 1.00 0.94 H new ATOM 0 HA ASN A 23 2.754 -2.385 -10.007 1.00 1.08 H new ATOM 0 HB2 ASN A 23 1.961 -0.017 -9.365 1.00 1.29 H new ATOM 0 HB3 ASN A 23 1.001 -0.912 -10.526 1.00 1.29 H new ATOM 0 HD21 ASN A 23 -0.589 -0.234 -6.729 1.00 3.14 H new ATOM 0 HD22 ASN A 23 1.162 -0.368 -6.920 1.00 3.14 H new ATOM 439 N ARG A 24 4.359 -2.101 -8.172 1.00 1.00 N ATOM 440 CA ARG A 24 5.373 -1.942 -7.126 1.00 0.95 C ATOM 441 C ARG A 24 5.706 -0.465 -6.840 1.00 0.89 C ATOM 442 O ARG A 24 6.827 -0.162 -6.416 1.00 1.50 O ATOM 443 CB ARG A 24 6.644 -2.705 -7.554 1.00 1.27 C ATOM 444 CG ARG A 24 7.359 -3.367 -6.368 1.00 1.46 C ATOM 445 CD ARG A 24 6.836 -4.789 -6.137 1.00 2.25 C ATOM 446 NE ARG A 24 7.191 -5.681 -7.254 1.00 2.46 N ATOM 447 CZ ARG A 24 6.583 -6.843 -7.540 1.00 4.00 C ATOM 448 NH1 ARG A 24 5.587 -7.286 -6.766 1.00 5.34 N ATOM 449 NH2 ARG A 24 6.975 -7.559 -8.601 1.00 4.87 N ATOM 0 H ARG A 24 4.750 -2.345 -9.082 1.00 1.00 H new ATOM 0 HA ARG A 24 4.972 -2.351 -6.199 1.00 0.95 H new ATOM 0 HB2 ARG A 24 6.377 -3.468 -8.285 1.00 1.27 H new ATOM 0 HB3 ARG A 24 7.329 -2.016 -8.048 1.00 1.27 H new ATOM 0 HG2 ARG A 24 8.432 -3.396 -6.556 1.00 1.46 H new ATOM 0 HG3 ARG A 24 7.209 -2.770 -5.469 1.00 1.46 H new ATOM 0 HD2 ARG A 24 7.249 -5.184 -5.209 1.00 2.25 H new ATOM 0 HD3 ARG A 24 5.753 -4.765 -6.019 1.00 2.25 H new ATOM 0 HE ARG A 24 7.960 -5.393 -7.859 1.00 2.46 H new ATOM 0 HH11 ARG A 24 5.288 -6.741 -5.957 1.00 5.34 H new ATOM 0 HH12 ARG A 24 5.126 -8.169 -6.984 1.00 5.34 H new ATOM 0 HH21 ARG A 24 7.735 -7.221 -9.191 1.00 4.87 H new ATOM 0 HH22 ARG A 24 6.514 -8.442 -8.819 1.00 4.87 H new ATOM 463 N TYR A 25 4.777 0.456 -7.119 1.00 0.74 N ATOM 464 CA TYR A 25 4.970 1.900 -7.089 1.00 0.64 C ATOM 465 C TYR A 25 3.592 2.527 -6.890 1.00 0.58 C ATOM 466 O TYR A 25 2.648 2.100 -7.553 1.00 0.74 O ATOM 467 CB TYR A 25 5.556 2.408 -8.421 1.00 0.88 C ATOM 468 CG TYR A 25 6.674 1.579 -9.025 1.00 1.25 C ATOM 469 CD1 TYR A 25 6.361 0.473 -9.840 1.00 2.74 C ATOM 470 CD2 TYR A 25 8.019 1.908 -8.782 1.00 1.70 C ATOM 471 CE1 TYR A 25 7.381 -0.383 -10.288 1.00 3.16 C ATOM 472 CE2 TYR A 25 9.041 1.091 -9.295 1.00 1.80 C ATOM 473 CZ TYR A 25 8.720 -0.086 -9.990 1.00 2.09 C ATOM 474 OH TYR A 25 9.683 -1.040 -10.129 1.00 2.46 O ATOM 0 H TYR A 25 3.827 0.197 -7.384 1.00 0.74 H new ATOM 0 HA TYR A 25 5.663 2.165 -6.291 1.00 0.64 H new ATOM 0 HB2 TYR A 25 4.747 2.472 -9.148 1.00 0.88 H new ATOM 0 HB3 TYR A 25 5.927 3.421 -8.267 1.00 0.88 H new ATOM 0 HD1 TYR A 25 5.336 0.283 -10.121 1.00 2.74 H new ATOM 0 HD2 TYR A 25 8.266 2.786 -8.203 1.00 1.70 H new ATOM 0 HE1 TYR A 25 7.136 -1.266 -10.859 1.00 3.16 H new ATOM 0 HE2 TYR A 25 10.075 1.369 -9.154 1.00 1.80 H new ATOM 0 HH TYR A 25 10.554 -0.665 -9.881 1.00 2.46 H new ATOM 484 N LEU A 26 3.460 3.494 -5.978 1.00 0.58 N ATOM 485 CA LEU A 26 2.264 4.301 -5.829 1.00 0.57 C ATOM 486 C LEU A 26 2.569 5.750 -6.203 1.00 0.65 C ATOM 487 O LEU A 26 3.714 6.191 -6.116 1.00 0.85 O ATOM 488 CB LEU A 26 1.749 4.215 -4.390 1.00 0.75 C ATOM 489 CG LEU A 26 0.806 3.030 -4.142 1.00 0.83 C ATOM 490 CD1 LEU A 26 0.268 3.168 -2.719 1.00 1.01 C ATOM 491 CD2 LEU A 26 -0.410 3.019 -5.075 1.00 0.83 C ATOM 0 H LEU A 26 4.197 3.735 -5.316 1.00 0.58 H new ATOM 0 HA LEU A 26 1.490 3.922 -6.496 1.00 0.57 H new ATOM 0 HB2 LEU A 26 2.600 4.139 -3.713 1.00 0.75 H new ATOM 0 HB3 LEU A 26 1.228 5.140 -4.144 1.00 0.75 H new ATOM 0 HG LEU A 26 1.374 2.116 -4.314 1.00 0.83 H new ATOM 0 HD11 LEU A 26 -0.409 2.341 -2.504 1.00 1.01 H new ATOM 0 HD12 LEU A 26 1.098 3.150 -2.013 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -0.270 4.111 -2.623 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -1.036 2.156 -4.847 1.00 0.83 H new ATOM 0 HD22 LEU A 26 -0.986 3.933 -4.932 1.00 0.83 H new ATOM 0 HD23 LEU A 26 -0.074 2.960 -6.110 1.00 0.83 H new ATOM 503 N THR A 27 1.525 6.486 -6.577 1.00 0.71 N ATOM 504 CA THR A 27 1.559 7.860 -7.052 1.00 0.76 C ATOM 505 C THR A 27 0.446 8.617 -6.329 1.00 0.72 C ATOM 506 O THR A 27 -0.572 7.991 -6.045 1.00 0.84 O ATOM 507 CB THR A 27 1.244 7.832 -8.553 1.00 0.88 C ATOM 508 OG1 THR A 27 0.053 7.090 -8.754 1.00 0.94 O ATOM 509 CG2 THR A 27 2.368 7.179 -9.362 1.00 1.04 C ATOM 0 H THR A 27 0.576 6.112 -6.554 1.00 0.71 H new ATOM 0 HA THR A 27 2.525 8.332 -6.872 1.00 0.76 H new ATOM 0 HB THR A 27 1.134 8.862 -8.894 1.00 0.88 H new ATOM 0 HG1 THR A 27 -0.160 7.066 -9.710 1.00 0.94 H new ATOM 0 HG21 THR A 27 2.103 7.180 -10.419 1.00 1.04 H new ATOM 0 HG22 THR A 27 3.292 7.739 -9.219 1.00 1.04 H new ATOM 0 HG23 THR A 27 2.510 6.152 -9.025 1.00 1.04 H new ATOM 517 N ARG A 28 0.590 9.931 -6.114 1.00 0.87 N ATOM 518 CA ARG A 28 -0.362 10.790 -5.396 1.00 0.91 C ATOM 519 C ARG A 28 -1.830 10.424 -5.660 1.00 0.84 C ATOM 520 O ARG A 28 -2.622 10.293 -4.729 1.00 0.84 O ATOM 521 CB ARG A 28 -0.120 12.259 -5.782 1.00 1.11 C ATOM 522 CG ARG A 28 -0.770 13.255 -4.802 1.00 1.08 C ATOM 523 CD ARG A 28 0.013 13.410 -3.488 1.00 1.85 C ATOM 524 NE ARG A 28 1.407 13.794 -3.766 1.00 2.56 N ATOM 525 CZ ARG A 28 1.798 15.036 -4.087 1.00 3.36 C ATOM 526 NH1 ARG A 28 1.255 16.089 -3.468 1.00 4.07 N ATOM 527 NH2 ARG A 28 2.713 15.212 -5.048 1.00 4.73 N ATOM 0 H ARG A 28 1.405 10.446 -6.448 1.00 0.87 H new ATOM 0 HA ARG A 28 -0.186 10.635 -4.331 1.00 0.91 H new ATOM 0 HB2 ARG A 28 0.953 12.446 -5.823 1.00 1.11 H new ATOM 0 HB3 ARG A 28 -0.512 12.435 -6.784 1.00 1.11 H new ATOM 0 HG2 ARG A 28 -0.853 14.229 -5.285 1.00 1.08 H new ATOM 0 HG3 ARG A 28 -1.784 12.924 -4.577 1.00 1.08 H new ATOM 0 HD2 ARG A 28 -0.461 14.165 -2.861 1.00 1.85 H new ATOM 0 HD3 ARG A 28 -0.009 12.473 -2.931 1.00 1.85 H new ATOM 0 HE ARG A 28 2.122 13.068 -3.711 1.00 2.56 H new ATOM 0 HH11 ARG A 28 0.543 15.948 -2.751 1.00 4.07 H new ATOM 0 HH12 ARG A 28 1.553 17.034 -3.712 1.00 4.07 H new ATOM 0 HH21 ARG A 28 3.108 14.405 -5.530 1.00 4.73 H new ATOM 0 HH22 ARG A 28 3.016 16.154 -5.298 1.00 4.73 H new ATOM 541 N ARG A 29 -2.185 10.262 -6.937 1.00 0.89 N ATOM 542 CA ARG A 29 -3.538 9.917 -7.344 1.00 0.93 C ATOM 543 C ARG A 29 -3.940 8.597 -6.704 1.00 0.83 C ATOM 544 O ARG A 29 -4.779 8.587 -5.806 1.00 0.79 O ATOM 545 CB ARG A 29 -3.615 9.862 -8.878 1.00 1.08 C ATOM 546 CG ARG A 29 -3.409 11.264 -9.465 1.00 2.03 C ATOM 547 CD ARG A 29 -2.786 11.237 -10.869 1.00 2.92 C ATOM 548 NE ARG A 29 -3.736 10.884 -11.938 1.00 3.39 N ATOM 549 CZ ARG A 29 -4.547 11.767 -12.544 1.00 3.84 C ATOM 550 NH1 ARG A 29 -4.841 12.920 -11.933 1.00 4.51 N ATOM 551 NH2 ARG A 29 -5.041 11.508 -13.759 1.00 4.58 N ATOM 0 H ARG A 29 -1.535 10.368 -7.716 1.00 0.89 H new ATOM 0 HA ARG A 29 -4.241 10.678 -7.004 1.00 0.93 H new ATOM 0 HB2 ARG A 29 -2.856 9.182 -9.264 1.00 1.08 H new ATOM 0 HB3 ARG A 29 -4.583 9.468 -9.188 1.00 1.08 H new ATOM 0 HG2 ARG A 29 -4.369 11.779 -9.508 1.00 2.03 H new ATOM 0 HG3 ARG A 29 -2.767 11.841 -8.799 1.00 2.03 H new ATOM 0 HD2 ARG A 29 -2.359 12.216 -11.085 1.00 2.92 H new ATOM 0 HD3 ARG A 29 -1.963 10.522 -10.877 1.00 2.92 H new ATOM 0 HE ARG A 29 -3.781 9.910 -12.236 1.00 3.39 H new ATOM 0 HH11 ARG A 29 -4.450 13.124 -11.013 1.00 4.51 H new ATOM 0 HH12 ARG A 29 -5.456 13.595 -12.387 1.00 4.51 H new ATOM 0 HH21 ARG A 29 -4.803 10.636 -14.231 1.00 4.58 H new ATOM 0 HH22 ARG A 29 -5.656 12.183 -14.214 1.00 4.58 H new ATOM 565 N ARG A 30 -3.303 7.499 -7.126 1.00 0.87 N ATOM 566 CA ARG A 30 -3.550 6.190 -6.542 1.00 0.79 C ATOM 567 C ARG A 30 -3.495 6.248 -5.016 1.00 0.62 C ATOM 568 O ARG A 30 -4.231 5.521 -4.367 1.00 0.65 O ATOM 569 CB ARG A 30 -2.598 5.124 -7.104 1.00 0.83 C ATOM 570 CG ARG A 30 -2.995 4.642 -8.509 1.00 1.33 C ATOM 571 CD ARG A 30 -4.173 3.647 -8.494 1.00 1.93 C ATOM 572 NE ARG A 30 -3.870 2.415 -7.739 1.00 1.41 N ATOM 573 CZ ARG A 30 -3.168 1.369 -8.204 1.00 2.15 C ATOM 574 NH1 ARG A 30 -2.666 1.382 -9.441 1.00 3.29 N ATOM 575 NH2 ARG A 30 -2.948 0.295 -7.443 1.00 3.23 N ATOM 0 H ARG A 30 -2.610 7.499 -7.874 1.00 0.87 H new ATOM 0 HA ARG A 30 -4.560 5.892 -6.825 1.00 0.79 H new ATOM 0 HB2 ARG A 30 -1.587 5.530 -7.138 1.00 0.83 H new ATOM 0 HB3 ARG A 30 -2.577 4.271 -6.426 1.00 0.83 H new ATOM 0 HG2 ARG A 30 -3.262 5.504 -9.121 1.00 1.33 H new ATOM 0 HG3 ARG A 30 -2.134 4.170 -8.982 1.00 1.33 H new ATOM 0 HD2 ARG A 30 -5.046 4.131 -8.056 1.00 1.93 H new ATOM 0 HD3 ARG A 30 -4.435 3.385 -9.519 1.00 1.93 H new ATOM 0 HE ARG A 30 -4.224 2.353 -6.784 1.00 1.41 H new ATOM 0 HH11 ARG A 30 -2.814 2.192 -10.043 1.00 3.29 H new ATOM 0 HH12 ARG A 30 -2.134 0.582 -9.784 1.00 3.29 H new ATOM 0 HH21 ARG A 30 -3.315 0.260 -6.492 1.00 3.23 H new ATOM 0 HH22 ARG A 30 -2.413 -0.491 -7.812 1.00 3.23 H new ATOM 589 N ARG A 31 -2.649 7.096 -4.423 1.00 0.59 N ATOM 590 CA ARG A 31 -2.512 7.125 -2.977 1.00 0.48 C ATOM 591 C ARG A 31 -3.802 7.634 -2.374 1.00 0.54 C ATOM 592 O ARG A 31 -4.317 7.031 -1.440 1.00 0.59 O ATOM 593 CB ARG A 31 -1.377 8.032 -2.529 1.00 0.61 C ATOM 594 CG ARG A 31 -0.013 7.535 -2.986 1.00 1.20 C ATOM 595 CD ARG A 31 0.842 6.946 -1.882 1.00 1.17 C ATOM 596 NE ARG A 31 2.242 7.206 -2.196 1.00 2.10 N ATOM 597 CZ ARG A 31 3.144 6.953 -1.260 1.00 2.98 C ATOM 598 NH1 ARG A 31 3.349 5.683 -0.905 1.00 4.24 N ATOM 599 NH2 ARG A 31 3.767 7.982 -0.680 1.00 3.65 N ATOM 0 H ARG A 31 -2.058 7.761 -4.921 1.00 0.59 H new ATOM 0 HA ARG A 31 -2.289 6.112 -2.642 1.00 0.48 H new ATOM 0 HB2 ARG A 31 -1.543 9.036 -2.920 1.00 0.61 H new ATOM 0 HB3 ARG A 31 -1.386 8.108 -1.442 1.00 0.61 H new ATOM 0 HG2 ARG A 31 -0.155 6.781 -3.760 1.00 1.20 H new ATOM 0 HG3 ARG A 31 0.527 8.364 -3.444 1.00 1.20 H new ATOM 0 HD2 ARG A 31 0.580 7.390 -0.922 1.00 1.17 H new ATOM 0 HD3 ARG A 31 0.665 5.874 -1.796 1.00 1.17 H new ATOM 0 HE ARG A 31 2.518 7.571 -3.108 1.00 2.10 H new ATOM 0 HH11 ARG A 31 2.817 4.936 -1.352 1.00 4.24 H new ATOM 0 HH12 ARG A 31 4.038 5.459 -0.187 1.00 4.24 H new ATOM 0 HH21 ARG A 31 3.544 8.937 -0.961 1.00 3.65 H new ATOM 0 HH22 ARG A 31 4.466 7.813 0.044 1.00 3.65 H new ATOM 613 N ILE A 32 -4.333 8.734 -2.910 1.00 0.62 N ATOM 614 CA ILE A 32 -5.638 9.190 -2.473 1.00 0.77 C ATOM 615 C ILE A 32 -6.665 8.084 -2.730 1.00 0.80 C ATOM 616 O ILE A 32 -7.442 7.747 -1.836 1.00 0.88 O ATOM 617 CB ILE A 32 -5.975 10.544 -3.123 1.00 0.94 C ATOM 618 CG1 ILE A 32 -5.417 11.704 -2.275 1.00 1.21 C ATOM 619 CG2 ILE A 32 -7.472 10.728 -3.400 1.00 1.11 C ATOM 620 CD1 ILE A 32 -6.108 11.913 -0.917 1.00 2.99 C ATOM 0 H ILE A 32 -3.889 9.307 -3.627 1.00 0.62 H new ATOM 0 HA ILE A 32 -5.651 9.379 -1.400 1.00 0.77 H new ATOM 0 HB ILE A 32 -5.488 10.553 -4.098 1.00 0.94 H new ATOM 0 HG12 ILE A 32 -4.355 11.528 -2.101 1.00 1.21 H new ATOM 0 HG13 ILE A 32 -5.497 12.626 -2.851 1.00 1.21 H new ATOM 0 HG21 ILE A 32 -7.640 11.703 -3.858 1.00 1.11 H new ATOM 0 HG22 ILE A 32 -7.816 9.945 -4.076 1.00 1.11 H new ATOM 0 HG23 ILE A 32 -8.026 10.667 -2.463 1.00 1.11 H new ATOM 0 HD11 ILE A 32 -5.643 12.751 -0.398 1.00 2.99 H new ATOM 0 HD12 ILE A 32 -7.165 12.125 -1.076 1.00 2.99 H new ATOM 0 HD13 ILE A 32 -6.006 11.011 -0.314 1.00 2.99 H new ATOM 632 N GLU A 33 -6.632 7.487 -3.925 1.00 0.81 N ATOM 633 CA GLU A 33 -7.590 6.463 -4.314 1.00 0.92 C ATOM 634 C GLU A 33 -7.549 5.255 -3.369 1.00 0.93 C ATOM 635 O GLU A 33 -8.564 4.608 -3.151 1.00 1.26 O ATOM 636 CB GLU A 33 -7.400 6.038 -5.775 1.00 1.06 C ATOM 637 CG GLU A 33 -7.312 7.244 -6.731 1.00 1.47 C ATOM 638 CD GLU A 33 -8.319 7.201 -7.872 1.00 2.15 C ATOM 639 OE1 GLU A 33 -9.524 7.087 -7.568 1.00 3.24 O ATOM 640 OE2 GLU A 33 -7.855 7.307 -9.028 1.00 2.67 O ATOM 0 H GLU A 33 -5.941 7.703 -4.643 1.00 0.81 H new ATOM 0 HA GLU A 33 -8.582 6.906 -4.229 1.00 0.92 H new ATOM 0 HB2 GLU A 33 -6.492 5.442 -5.862 1.00 1.06 H new ATOM 0 HB3 GLU A 33 -8.230 5.399 -6.076 1.00 1.06 H new ATOM 0 HG2 GLU A 33 -7.464 8.160 -6.160 1.00 1.47 H new ATOM 0 HG3 GLU A 33 -6.306 7.292 -7.149 1.00 1.47 H new ATOM 647 N ILE A 34 -6.380 4.917 -2.827 1.00 0.74 N ATOM 648 CA ILE A 34 -6.205 3.771 -1.942 1.00 0.75 C ATOM 649 C ILE A 34 -6.599 4.192 -0.514 1.00 0.66 C ATOM 650 O ILE A 34 -7.382 3.532 0.171 1.00 0.65 O ATOM 651 CB ILE A 34 -4.778 3.191 -2.151 1.00 0.78 C ATOM 652 CG1 ILE A 34 -4.791 1.666 -2.264 1.00 0.94 C ATOM 653 CG2 ILE A 34 -3.731 3.628 -1.126 1.00 0.95 C ATOM 654 CD1 ILE A 34 -3.506 1.099 -2.884 1.00 1.40 C ATOM 0 H ILE A 34 -5.519 5.438 -2.993 1.00 0.74 H new ATOM 0 HA ILE A 34 -6.866 2.935 -2.169 1.00 0.75 H new ATOM 0 HB ILE A 34 -4.465 3.630 -3.098 1.00 0.78 H new ATOM 0 HG12 ILE A 34 -4.930 1.235 -1.273 1.00 0.94 H new ATOM 0 HG13 ILE A 34 -5.645 1.359 -2.868 1.00 0.94 H new ATOM 0 HG21 ILE A 34 -2.773 3.166 -1.365 1.00 0.95 H new ATOM 0 HG22 ILE A 34 -3.627 4.713 -1.151 1.00 0.95 H new ATOM 0 HG23 ILE A 34 -4.045 3.317 -0.130 1.00 0.95 H new ATOM 0 HD11 ILE A 34 -3.576 0.013 -2.937 1.00 1.40 H new ATOM 0 HD12 ILE A 34 -3.377 1.504 -3.888 1.00 1.40 H new ATOM 0 HD13 ILE A 34 -2.651 1.378 -2.268 1.00 1.40 H new ATOM 666 N ALA A 35 -6.103 5.358 -0.085 1.00 0.61 N ATOM 667 CA ALA A 35 -6.381 5.967 1.206 1.00 0.59 C ATOM 668 C ALA A 35 -7.879 6.048 1.468 1.00 0.63 C ATOM 669 O ALA A 35 -8.351 5.544 2.489 1.00 0.75 O ATOM 670 CB ALA A 35 -5.730 7.355 1.264 1.00 0.57 C ATOM 0 H ALA A 35 -5.472 5.920 -0.656 1.00 0.61 H new ATOM 0 HA ALA A 35 -5.955 5.343 1.991 1.00 0.59 H new ATOM 0 HB1 ALA A 35 -5.937 7.814 2.231 1.00 0.57 H new ATOM 0 HB2 ALA A 35 -4.652 7.257 1.132 1.00 0.57 H new ATOM 0 HB3 ALA A 35 -6.137 7.981 0.471 1.00 0.57 H new ATOM 676 N HIS A 36 -8.620 6.675 0.547 1.00 0.58 N ATOM 677 CA HIS A 36 -10.052 6.886 0.725 1.00 0.63 C ATOM 678 C HIS A 36 -10.848 5.623 0.387 1.00 0.72 C ATOM 679 O HIS A 36 -12.002 5.512 0.793 1.00 1.05 O ATOM 680 CB HIS A 36 -10.543 8.152 -0.006 1.00 0.77 C ATOM 681 CG HIS A 36 -10.914 8.001 -1.463 1.00 1.63 C ATOM 682 ND1 HIS A 36 -11.840 8.750 -2.156 1.00 2.58 N ATOM 683 CD2 HIS A 36 -10.395 7.097 -2.342 1.00 3.18 C ATOM 684 CE1 HIS A 36 -11.871 8.291 -3.421 1.00 3.98 C ATOM 685 NE2 HIS A 36 -11.013 7.276 -3.579 1.00 4.42 N ATOM 0 H HIS A 36 -8.247 7.043 -0.328 1.00 0.58 H new ATOM 0 HA HIS A 36 -10.238 7.079 1.782 1.00 0.63 H new ATOM 0 HB2 HIS A 36 -11.413 8.536 0.527 1.00 0.77 H new ATOM 0 HB3 HIS A 36 -9.764 8.910 0.069 1.00 0.77 H new ATOM 0 HD2 HIS A 36 -9.633 6.365 -2.118 1.00 3.18 H new ATOM 0 HE1 HIS A 36 -12.502 8.688 -4.202 1.00 3.98 H new ATOM 0 HE2 HIS A 36 -10.845 6.742 -4.432 1.00 4.42 H new ATOM 693 N ALA A 37 -10.251 4.678 -0.352 1.00 0.70 N ATOM 694 CA ALA A 37 -10.891 3.405 -0.634 1.00 0.81 C ATOM 695 C ALA A 37 -11.044 2.657 0.677 1.00 0.84 C ATOM 696 O ALA A 37 -12.141 2.203 0.997 1.00 1.05 O ATOM 697 CB ALA A 37 -10.087 2.580 -1.643 1.00 0.90 C ATOM 0 H ALA A 37 -9.323 4.781 -0.762 1.00 0.70 H new ATOM 0 HA ALA A 37 -11.868 3.580 -1.085 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -10.597 1.635 -1.829 1.00 0.90 H new ATOM 0 HB2 ALA A 37 -9.998 3.134 -2.577 1.00 0.90 H new ATOM 0 HB3 ALA A 37 -9.093 2.383 -1.242 1.00 0.90 H new ATOM 703 N LEU A 38 -9.942 2.516 1.425 1.00 0.75 N ATOM 704 CA LEU A 38 -9.994 1.785 2.676 1.00 0.92 C ATOM 705 C LEU A 38 -10.297 2.744 3.830 1.00 1.03 C ATOM 706 O LEU A 38 -11.459 2.878 4.201 1.00 2.20 O ATOM 707 CB LEU A 38 -8.726 0.953 2.906 1.00 1.13 C ATOM 708 CG LEU A 38 -8.304 -0.016 1.788 1.00 0.92 C ATOM 709 CD1 LEU A 38 -9.539 -0.544 1.032 1.00 2.24 C ATOM 710 CD2 LEU A 38 -7.119 0.521 0.961 1.00 1.02 C ATOM 0 H LEU A 38 -9.026 2.894 1.184 1.00 0.75 H new ATOM 0 HA LEU A 38 -10.809 1.063 2.626 1.00 0.92 H new ATOM 0 HB2 LEU A 38 -7.900 1.641 3.086 1.00 1.13 H new ATOM 0 HB3 LEU A 38 -8.864 0.374 3.819 1.00 1.13 H new ATOM 0 HG LEU A 38 -7.868 -0.919 2.215 1.00 0.92 H new ATOM 0 HD11 LEU A 38 -9.219 -1.228 0.245 1.00 2.24 H new ATOM 0 HD12 LEU A 38 -10.193 -1.071 1.727 1.00 2.24 H new ATOM 0 HD13 LEU A 38 -10.079 0.292 0.588 1.00 2.24 H new ATOM 0 HD21 LEU A 38 -6.860 -0.200 0.186 1.00 1.02 H new ATOM 0 HD22 LEU A 38 -7.398 1.468 0.498 1.00 1.02 H new ATOM 0 HD23 LEU A 38 -6.260 0.676 1.614 1.00 1.02 H new ATOM 722 N CYS A 39 -9.258 3.381 4.395 1.00 1.08 N ATOM 723 CA CYS A 39 -9.271 4.181 5.634 1.00 1.21 C ATOM 724 C CYS A 39 -7.865 4.284 6.255 1.00 1.17 C ATOM 725 O CYS A 39 -7.696 4.283 7.471 1.00 1.32 O ATOM 726 CB CYS A 39 -10.248 3.635 6.692 1.00 1.52 C ATOM 727 SG CYS A 39 -9.828 1.918 7.097 1.00 3.38 S ATOM 0 H CYS A 39 -8.329 3.350 3.974 1.00 1.08 H new ATOM 0 HA CYS A 39 -9.614 5.172 5.336 1.00 1.21 H new ATOM 0 HB2 CYS A 39 -10.205 4.250 7.591 1.00 1.52 H new ATOM 0 HB3 CYS A 39 -11.270 3.689 6.317 1.00 1.52 H new ATOM 0 HG CYS A 39 -10.657 1.468 7.992 1.00 3.38 H new ATOM 733 N LEU A 40 -6.850 4.394 5.403 1.00 1.01 N ATOM 734 CA LEU A 40 -5.449 4.679 5.705 1.00 0.89 C ATOM 735 C LEU A 40 -5.074 6.040 5.069 1.00 0.70 C ATOM 736 O LEU A 40 -5.857 6.578 4.292 1.00 0.79 O ATOM 737 CB LEU A 40 -4.594 3.524 5.137 1.00 0.98 C ATOM 738 CG LEU A 40 -4.046 2.558 6.205 1.00 1.33 C ATOM 739 CD1 LEU A 40 -5.010 2.068 7.289 1.00 1.87 C ATOM 740 CD2 LEU A 40 -3.098 1.488 5.645 1.00 1.66 C ATOM 0 H LEU A 40 -6.998 4.277 4.401 1.00 1.01 H new ATOM 0 HA LEU A 40 -5.271 4.748 6.778 1.00 0.89 H new ATOM 0 HB2 LEU A 40 -5.195 2.958 4.426 1.00 0.98 H new ATOM 0 HB3 LEU A 40 -3.757 3.946 4.581 1.00 0.98 H new ATOM 0 HG LEU A 40 -3.420 3.222 6.801 1.00 1.33 H new ATOM 0 HD11 LEU A 40 -4.484 1.397 7.968 1.00 1.87 H new ATOM 0 HD12 LEU A 40 -5.393 2.922 7.848 1.00 1.87 H new ATOM 0 HD13 LEU A 40 -5.840 1.536 6.824 1.00 1.87 H new ATOM 0 HD21 LEU A 40 -2.754 0.846 6.456 1.00 1.66 H new ATOM 0 HD22 LEU A 40 -3.625 0.886 4.905 1.00 1.66 H new ATOM 0 HD23 LEU A 40 -2.241 1.971 5.176 1.00 1.66 H new ATOM 752 N THR A 41 -3.894 6.596 5.385 1.00 0.68 N ATOM 753 CA THR A 41 -3.367 7.887 4.898 1.00 0.61 C ATOM 754 C THR A 41 -2.005 7.687 4.212 1.00 0.62 C ATOM 755 O THR A 41 -1.352 6.681 4.467 1.00 0.80 O ATOM 756 CB THR A 41 -3.217 8.888 6.068 1.00 0.76 C ATOM 757 OG1 THR A 41 -3.616 8.321 7.300 1.00 1.30 O ATOM 758 CG2 THR A 41 -4.026 10.165 5.833 1.00 1.73 C ATOM 0 H THR A 41 -3.244 6.134 6.022 1.00 0.68 H new ATOM 0 HA THR A 41 -4.075 8.291 4.174 1.00 0.61 H new ATOM 0 HB THR A 41 -2.157 9.137 6.113 1.00 0.76 H new ATOM 0 HG1 THR A 41 -3.506 8.982 8.015 1.00 1.30 H new ATOM 0 HG21 THR A 41 -3.893 10.841 6.678 1.00 1.73 H new ATOM 0 HG22 THR A 41 -3.681 10.652 4.921 1.00 1.73 H new ATOM 0 HG23 THR A 41 -5.082 9.914 5.732 1.00 1.73 H new ATOM 766 N GLU A 42 -1.531 8.648 3.403 1.00 0.61 N ATOM 767 CA GLU A 42 -0.329 8.527 2.567 1.00 0.67 C ATOM 768 C GLU A 42 0.875 8.075 3.378 1.00 0.60 C ATOM 769 O GLU A 42 1.675 7.271 2.913 1.00 0.66 O ATOM 770 CB GLU A 42 0.069 9.850 1.886 1.00 0.96 C ATOM 771 CG GLU A 42 -0.765 10.243 0.664 1.00 1.59 C ATOM 772 CD GLU A 42 0.128 10.882 -0.403 1.00 2.69 C ATOM 773 OE1 GLU A 42 0.375 12.100 -0.289 1.00 3.28 O ATOM 774 OE2 GLU A 42 0.613 10.128 -1.279 1.00 3.84 O ATOM 0 H GLU A 42 -1.987 9.556 3.311 1.00 0.61 H new ATOM 0 HA GLU A 42 -0.595 7.789 1.810 1.00 0.67 H new ATOM 0 HB2 GLU A 42 0.002 10.651 2.622 1.00 0.96 H new ATOM 0 HB3 GLU A 42 1.114 9.782 1.583 1.00 0.96 H new ATOM 0 HG2 GLU A 42 -1.260 9.363 0.254 1.00 1.59 H new ATOM 0 HG3 GLU A 42 -1.548 10.941 0.959 1.00 1.59 H new ATOM 781 N ARG A 43 1.031 8.636 4.573 1.00 0.58 N ATOM 782 CA ARG A 43 2.110 8.284 5.476 1.00 0.57 C ATOM 783 C ARG A 43 2.033 6.797 5.813 1.00 0.52 C ATOM 784 O ARG A 43 3.018 6.072 5.702 1.00 0.52 O ATOM 785 CB ARG A 43 1.973 9.122 6.748 1.00 0.62 C ATOM 786 CG ARG A 43 2.166 10.620 6.474 1.00 2.10 C ATOM 787 CD ARG A 43 3.646 10.998 6.277 1.00 3.57 C ATOM 788 NE ARG A 43 4.032 12.102 7.173 1.00 4.37 N ATOM 789 CZ ARG A 43 4.008 12.034 8.516 1.00 4.35 C ATOM 790 NH1 ARG A 43 3.924 10.842 9.117 1.00 4.38 N ATOM 791 NH2 ARG A 43 4.038 13.153 9.247 1.00 5.24 N ATOM 0 H ARG A 43 0.405 9.353 4.940 1.00 0.58 H new ATOM 0 HA ARG A 43 3.074 8.484 5.007 1.00 0.57 H new ATOM 0 HB2 ARG A 43 0.989 8.958 7.186 1.00 0.62 H new ATOM 0 HB3 ARG A 43 2.708 8.790 7.482 1.00 0.62 H new ATOM 0 HG2 ARG A 43 1.602 10.899 5.584 1.00 2.10 H new ATOM 0 HG3 ARG A 43 1.755 11.194 7.305 1.00 2.10 H new ATOM 0 HD2 ARG A 43 4.276 10.130 6.471 1.00 3.57 H new ATOM 0 HD3 ARG A 43 3.816 11.290 5.241 1.00 3.57 H new ATOM 0 HE ARG A 43 4.338 12.976 6.746 1.00 4.37 H new ATOM 0 HH11 ARG A 43 3.879 9.991 8.557 1.00 4.38 H new ATOM 0 HH12 ARG A 43 3.905 10.784 10.135 1.00 4.38 H new ATOM 0 HH21 ARG A 43 4.079 14.062 8.786 1.00 5.24 H new ATOM 0 HH22 ARG A 43 4.020 13.098 10.265 1.00 5.24 H new ATOM 805 N GLN A 44 0.844 6.351 6.212 1.00 0.51 N ATOM 806 CA GLN A 44 0.618 4.957 6.572 1.00 0.45 C ATOM 807 C GLN A 44 0.785 4.033 5.365 1.00 0.41 C ATOM 808 O GLN A 44 1.444 3.005 5.450 1.00 0.42 O ATOM 809 CB GLN A 44 -0.786 4.763 7.153 1.00 0.61 C ATOM 810 CG GLN A 44 -1.376 6.024 7.787 1.00 2.29 C ATOM 811 CD GLN A 44 -2.453 5.626 8.789 1.00 2.82 C ATOM 812 OE1 GLN A 44 -3.620 5.518 8.443 1.00 3.45 O ATOM 813 NE2 GLN A 44 -2.055 5.357 10.031 1.00 3.55 N ATOM 0 H GLN A 44 0.017 6.942 6.294 1.00 0.51 H new ATOM 0 HA GLN A 44 1.364 4.699 7.324 1.00 0.45 H new ATOM 0 HB2 GLN A 44 -1.452 4.421 6.361 1.00 0.61 H new ATOM 0 HB3 GLN A 44 -0.752 3.973 7.903 1.00 0.61 H new ATOM 0 HG2 GLN A 44 -0.593 6.595 8.285 1.00 2.29 H new ATOM 0 HG3 GLN A 44 -1.800 6.668 7.017 1.00 2.29 H new ATOM 0 HE21 GLN A 44 -1.072 5.458 10.285 1.00 3.55 H new ATOM 0 HE22 GLN A 44 -2.733 5.050 10.728 1.00 3.55 H new ATOM 822 N ILE A 45 0.176 4.395 4.237 1.00 0.41 N ATOM 823 CA ILE A 45 0.286 3.673 2.985 1.00 0.39 C ATOM 824 C ILE A 45 1.744 3.588 2.578 1.00 0.38 C ATOM 825 O ILE A 45 2.194 2.520 2.187 1.00 0.45 O ATOM 826 CB ILE A 45 -0.577 4.358 1.916 1.00 0.47 C ATOM 827 CG1 ILE A 45 -2.020 3.872 2.085 1.00 0.57 C ATOM 828 CG2 ILE A 45 -0.116 4.051 0.483 1.00 0.62 C ATOM 829 CD1 ILE A 45 -3.019 4.980 1.778 1.00 1.79 C ATOM 0 H ILE A 45 -0.421 5.220 4.174 1.00 0.41 H new ATOM 0 HA ILE A 45 -0.085 2.655 3.101 1.00 0.39 H new ATOM 0 HB ILE A 45 -0.488 5.435 2.057 1.00 0.47 H new ATOM 0 HG12 ILE A 45 -2.200 3.024 1.424 1.00 0.57 H new ATOM 0 HG13 ILE A 45 -2.169 3.518 3.105 1.00 0.57 H new ATOM 0 HG21 ILE A 45 -0.766 4.564 -0.226 1.00 0.62 H new ATOM 0 HG22 ILE A 45 0.910 4.395 0.349 1.00 0.62 H new ATOM 0 HG23 ILE A 45 -0.164 2.976 0.308 1.00 0.62 H new ATOM 0 HD11 ILE A 45 -4.033 4.602 1.908 1.00 1.79 H new ATOM 0 HD12 ILE A 45 -2.854 5.817 2.457 1.00 1.79 H new ATOM 0 HD13 ILE A 45 -2.886 5.316 0.750 1.00 1.79 H new ATOM 841 N LYS A 46 2.496 4.688 2.650 1.00 0.38 N ATOM 842 CA LYS A 46 3.906 4.647 2.323 1.00 0.43 C ATOM 843 C LYS A 46 4.622 3.732 3.296 1.00 0.40 C ATOM 844 O LYS A 46 5.431 2.946 2.839 1.00 0.49 O ATOM 845 CB LYS A 46 4.543 6.043 2.233 1.00 0.57 C ATOM 846 CG LYS A 46 5.884 6.031 1.461 1.00 1.08 C ATOM 847 CD LYS A 46 7.138 5.767 2.312 1.00 2.16 C ATOM 848 CE LYS A 46 7.525 6.935 3.232 1.00 2.81 C ATOM 849 NZ LYS A 46 8.064 8.098 2.493 1.00 3.04 N ATOM 0 H LYS A 46 2.149 5.605 2.930 1.00 0.38 H new ATOM 0 HA LYS A 46 4.014 4.235 1.320 1.00 0.43 H new ATOM 0 HB2 LYS A 46 3.850 6.725 1.741 1.00 0.57 H new ATOM 0 HB3 LYS A 46 4.709 6.429 3.239 1.00 0.57 H new ATOM 0 HG2 LYS A 46 5.828 5.270 0.683 1.00 1.08 H new ATOM 0 HG3 LYS A 46 6.003 6.991 0.959 1.00 1.08 H new ATOM 0 HD2 LYS A 46 6.971 4.878 2.921 1.00 2.16 H new ATOM 0 HD3 LYS A 46 7.975 5.547 1.649 1.00 2.16 H new ATOM 0 HE2 LYS A 46 6.650 7.247 3.802 1.00 2.81 H new ATOM 0 HE3 LYS A 46 8.268 6.593 3.952 1.00 2.81 H new ATOM 0 HZ1 LYS A 46 8.307 8.854 3.165 1.00 3.04 H new ATOM 0 HZ2 LYS A 46 8.916 7.812 1.970 1.00 3.04 H new ATOM 0 HZ3 LYS A 46 7.348 8.447 1.824 1.00 3.04 H new ATOM 863 N ILE A 47 4.344 3.800 4.597 1.00 0.37 N ATOM 864 CA ILE A 47 4.929 2.864 5.554 1.00 0.40 C ATOM 865 C ILE A 47 4.640 1.415 5.140 1.00 0.38 C ATOM 866 O ILE A 47 5.561 0.612 4.997 1.00 0.44 O ATOM 867 CB ILE A 47 4.439 3.208 6.974 1.00 0.43 C ATOM 868 CG1 ILE A 47 5.105 4.503 7.474 1.00 0.60 C ATOM 869 CG2 ILE A 47 4.625 2.052 7.967 1.00 0.55 C ATOM 870 CD1 ILE A 47 6.535 4.309 7.981 1.00 1.77 C ATOM 0 H ILE A 47 3.719 4.492 5.011 1.00 0.37 H new ATOM 0 HA ILE A 47 6.015 2.960 5.558 1.00 0.40 H new ATOM 0 HB ILE A 47 3.364 3.375 6.912 1.00 0.43 H new ATOM 0 HG12 ILE A 47 5.113 5.232 6.664 1.00 0.60 H new ATOM 0 HG13 ILE A 47 4.500 4.925 8.276 1.00 0.60 H new ATOM 0 HG21 ILE A 47 4.262 2.354 8.949 1.00 0.55 H new ATOM 0 HG22 ILE A 47 4.063 1.183 7.624 1.00 0.55 H new ATOM 0 HG23 ILE A 47 5.683 1.797 8.034 1.00 0.55 H new ATOM 0 HD11 ILE A 47 6.935 5.266 8.316 1.00 1.77 H new ATOM 0 HD12 ILE A 47 6.534 3.605 8.813 1.00 1.77 H new ATOM 0 HD13 ILE A 47 7.157 3.917 7.176 1.00 1.77 H new ATOM 882 N TRP A 48 3.371 1.076 4.910 1.00 0.33 N ATOM 883 CA TRP A 48 2.998 -0.282 4.566 1.00 0.35 C ATOM 884 C TRP A 48 3.650 -0.698 3.244 1.00 0.37 C ATOM 885 O TRP A 48 4.343 -1.706 3.202 1.00 0.40 O ATOM 886 CB TRP A 48 1.478 -0.455 4.591 1.00 0.36 C ATOM 887 CG TRP A 48 1.036 -1.875 4.422 1.00 0.38 C ATOM 888 CD1 TRP A 48 0.718 -2.746 5.405 1.00 0.42 C ATOM 889 CD2 TRP A 48 0.915 -2.625 3.183 1.00 0.39 C ATOM 890 NE1 TRP A 48 0.369 -3.960 4.849 1.00 0.44 N ATOM 891 CE2 TRP A 48 0.468 -3.949 3.477 1.00 0.42 C ATOM 892 CE3 TRP A 48 1.083 -2.289 1.830 1.00 0.42 C ATOM 893 CZ2 TRP A 48 0.177 -4.884 2.463 1.00 0.47 C ATOM 894 CZ3 TRP A 48 0.968 -3.260 0.841 1.00 0.45 C ATOM 895 CH2 TRP A 48 0.447 -4.512 1.151 1.00 0.47 C ATOM 0 H TRP A 48 2.589 1.729 4.958 1.00 0.33 H new ATOM 0 HA TRP A 48 3.383 -0.967 5.322 1.00 0.35 H new ATOM 0 HB2 TRP A 48 1.092 -0.073 5.536 1.00 0.36 H new ATOM 0 HB3 TRP A 48 1.038 0.151 3.799 1.00 0.36 H new ATOM 0 HD1 TRP A 48 0.734 -2.526 6.462 1.00 0.42 H new ATOM 0 HE1 TRP A 48 0.072 -4.771 5.392 1.00 0.44 H new ATOM 0 HE3 TRP A 48 1.303 -1.268 1.555 1.00 0.42 H new ATOM 0 HZ2 TRP A 48 -0.240 -5.853 2.697 1.00 0.47 H new ATOM 0 HZ3 TRP A 48 1.283 -3.042 -0.169 1.00 0.45 H new ATOM 0 HH2 TRP A 48 0.247 -5.212 0.353 1.00 0.47 H new ATOM 906 N PHE A 49 3.521 0.112 2.189 1.00 0.37 N ATOM 907 CA PHE A 49 4.239 -0.087 0.935 1.00 0.40 C ATOM 908 C PHE A 49 5.758 -0.140 1.155 1.00 0.46 C ATOM 909 O PHE A 49 6.423 -0.904 0.467 1.00 0.66 O ATOM 910 CB PHE A 49 3.846 0.952 -0.137 1.00 0.42 C ATOM 911 CG PHE A 49 2.699 0.534 -1.050 1.00 0.44 C ATOM 912 CD1 PHE A 49 1.375 0.532 -0.572 1.00 0.45 C ATOM 913 CD2 PHE A 49 2.964 0.061 -2.352 1.00 0.63 C ATOM 914 CE1 PHE A 49 0.334 0.024 -1.372 1.00 0.52 C ATOM 915 CE2 PHE A 49 1.918 -0.420 -3.161 1.00 0.70 C ATOM 916 CZ PHE A 49 0.605 -0.456 -2.664 1.00 0.60 C ATOM 0 H PHE A 49 2.910 0.929 2.185 1.00 0.37 H new ATOM 0 HA PHE A 49 3.935 -1.059 0.548 1.00 0.40 H new ATOM 0 HB2 PHE A 49 3.573 1.881 0.363 1.00 0.42 H new ATOM 0 HB3 PHE A 49 4.720 1.166 -0.752 1.00 0.42 H new ATOM 0 HD1 PHE A 49 1.157 0.921 0.412 1.00 0.45 H new ATOM 0 HD2 PHE A 49 3.976 0.068 -2.730 1.00 0.63 H new ATOM 0 HE1 PHE A 49 -0.676 0.003 -0.991 1.00 0.52 H new ATOM 0 HE2 PHE A 49 2.125 -0.762 -4.164 1.00 0.70 H new ATOM 0 HZ PHE A 49 -0.194 -0.852 -3.273 1.00 0.60 H new ATOM 926 N GLN A 50 6.331 0.613 2.097 1.00 0.47 N ATOM 927 CA GLN A 50 7.766 0.618 2.368 1.00 0.51 C ATOM 928 C GLN A 50 8.164 -0.769 2.855 1.00 0.48 C ATOM 929 O GLN A 50 9.017 -1.415 2.242 1.00 0.54 O ATOM 930 CB GLN A 50 8.139 1.713 3.390 1.00 0.61 C ATOM 931 CG GLN A 50 9.635 1.830 3.703 1.00 0.70 C ATOM 932 CD GLN A 50 10.371 2.690 2.680 1.00 1.88 C ATOM 933 OE1 GLN A 50 10.320 2.432 1.482 1.00 3.12 O ATOM 934 NE2 GLN A 50 11.052 3.736 3.142 1.00 2.61 N ATOM 0 H GLN A 50 5.802 1.244 2.699 1.00 0.47 H new ATOM 0 HA GLN A 50 8.315 0.852 1.456 1.00 0.51 H new ATOM 0 HB2 GLN A 50 7.786 2.674 3.014 1.00 0.61 H new ATOM 0 HB3 GLN A 50 7.604 1.518 4.319 1.00 0.61 H new ATOM 0 HG2 GLN A 50 9.764 2.259 4.697 1.00 0.70 H new ATOM 0 HG3 GLN A 50 10.079 0.835 3.725 1.00 0.70 H new ATOM 0 HE21 GLN A 50 11.077 3.926 4.144 1.00 2.61 H new ATOM 0 HE22 GLN A 50 11.549 4.347 2.494 1.00 2.61 H new ATOM 943 N ASN A 51 7.536 -1.242 3.938 1.00 0.48 N ATOM 944 CA ASN A 51 7.833 -2.585 4.423 1.00 0.50 C ATOM 945 C ASN A 51 7.505 -3.630 3.356 1.00 0.51 C ATOM 946 O ASN A 51 8.254 -4.592 3.206 1.00 0.67 O ATOM 947 CB ASN A 51 7.235 -2.890 5.806 1.00 0.56 C ATOM 948 CG ASN A 51 5.719 -2.772 5.933 1.00 1.91 C ATOM 949 OD1 ASN A 51 5.229 -1.923 6.669 1.00 3.03 O ATOM 950 ND2 ASN A 51 4.953 -3.641 5.279 1.00 3.47 N ATOM 0 H ASN A 51 6.840 -0.729 4.478 1.00 0.48 H new ATOM 0 HA ASN A 51 8.908 -2.637 4.597 1.00 0.50 H new ATOM 0 HB2 ASN A 51 7.523 -3.903 6.086 1.00 0.56 H new ATOM 0 HB3 ASN A 51 7.692 -2.217 6.531 1.00 0.56 H new ATOM 0 HD21 ASN A 51 3.939 -3.608 5.385 1.00 3.47 H new ATOM 0 HD22 ASN A 51 5.380 -4.340 4.671 1.00 3.47 H new ATOM 957 N ARG A 52 6.424 -3.441 2.590 1.00 0.48 N ATOM 958 CA ARG A 52 6.047 -4.381 1.545 1.00 0.50 C ATOM 959 C ARG A 52 7.128 -4.477 0.464 1.00 0.63 C ATOM 960 O ARG A 52 7.356 -5.555 -0.076 1.00 1.37 O ATOM 961 CB ARG A 52 4.640 -4.077 0.960 1.00 0.63 C ATOM 962 CG ARG A 52 3.659 -5.219 1.208 1.00 0.96 C ATOM 963 CD ARG A 52 2.890 -5.733 0.009 1.00 1.64 C ATOM 964 NE ARG A 52 3.678 -6.650 -0.809 1.00 2.37 N ATOM 965 CZ ARG A 52 3.491 -7.983 -0.841 1.00 3.76 C ATOM 966 NH1 ARG A 52 3.110 -8.638 0.256 1.00 4.77 N ATOM 967 NH2 ARG A 52 3.652 -8.667 -1.975 1.00 4.90 N ATOM 0 H ARG A 52 5.798 -2.641 2.680 1.00 0.48 H new ATOM 0 HA ARG A 52 5.972 -5.366 2.006 1.00 0.50 H new ATOM 0 HB2 ARG A 52 4.252 -3.162 1.407 1.00 0.63 H new ATOM 0 HB3 ARG A 52 4.724 -3.898 -0.112 1.00 0.63 H new ATOM 0 HG2 ARG A 52 4.212 -6.053 1.640 1.00 0.96 H new ATOM 0 HG3 ARG A 52 2.939 -4.891 1.958 1.00 0.96 H new ATOM 0 HD2 ARG A 52 1.987 -6.240 0.350 1.00 1.64 H new ATOM 0 HD3 ARG A 52 2.570 -4.889 -0.602 1.00 1.64 H new ATOM 0 HE ARG A 52 4.416 -6.256 -1.393 1.00 2.37 H new ATOM 0 HH11 ARG A 52 2.958 -8.129 1.127 1.00 4.77 H new ATOM 0 HH12 ARG A 52 2.970 -9.648 0.224 1.00 4.77 H new ATOM 0 HH21 ARG A 52 3.920 -8.180 -2.831 1.00 4.90 H new ATOM 0 HH22 ARG A 52 3.507 -9.677 -1.986 1.00 4.90 H new ATOM 981 N ARG A 53 7.770 -3.353 0.125 1.00 0.74 N ATOM 982 CA ARG A 53 8.738 -3.261 -0.966 1.00 0.80 C ATOM 983 C ARG A 53 10.134 -3.784 -0.592 1.00 0.62 C ATOM 984 O ARG A 53 10.904 -4.183 -1.473 1.00 0.64 O ATOM 985 CB ARG A 53 8.761 -1.813 -1.472 1.00 1.11 C ATOM 986 CG ARG A 53 8.902 -1.720 -2.986 1.00 1.49 C ATOM 987 CD ARG A 53 8.642 -0.276 -3.447 1.00 2.13 C ATOM 988 NE ARG A 53 9.812 0.613 -3.297 1.00 2.55 N ATOM 989 CZ ARG A 53 9.737 1.948 -3.142 1.00 3.18 C ATOM 990 NH1 ARG A 53 8.705 2.491 -2.488 1.00 3.82 N ATOM 991 NH2 ARG A 53 10.685 2.736 -3.662 1.00 4.17 N ATOM 0 H ARG A 53 7.626 -2.468 0.612 1.00 0.74 H new ATOM 0 HA ARG A 53 8.419 -3.922 -1.772 1.00 0.80 H new ATOM 0 HB2 ARG A 53 7.843 -1.311 -1.165 1.00 1.11 H new ATOM 0 HB3 ARG A 53 9.588 -1.281 -1.001 1.00 1.11 H new ATOM 0 HG2 ARG A 53 9.902 -2.033 -3.287 1.00 1.49 H new ATOM 0 HG3 ARG A 53 8.197 -2.398 -3.468 1.00 1.49 H new ATOM 0 HD2 ARG A 53 8.337 -0.287 -4.493 1.00 2.13 H new ATOM 0 HD3 ARG A 53 7.809 0.134 -2.876 1.00 2.13 H new ATOM 0 HE ARG A 53 10.739 0.187 -3.312 1.00 2.55 H new ATOM 0 HH11 ARG A 53 7.972 1.893 -2.105 1.00 3.82 H new ATOM 0 HH12 ARG A 53 8.650 3.503 -2.372 1.00 3.82 H new ATOM 0 HH21 ARG A 53 11.464 2.325 -4.176 1.00 4.17 H new ATOM 0 HH22 ARG A 53 10.628 3.748 -3.545 1.00 4.17 H new ATOM 1005 N MET A 54 10.470 -3.797 0.703 1.00 0.59 N ATOM 1006 CA MET A 54 11.543 -4.607 1.232 1.00 0.65 C ATOM 1007 C MET A 54 11.269 -6.090 0.914 1.00 0.66 C ATOM 1008 O MET A 54 10.134 -6.495 0.694 1.00 0.82 O ATOM 1009 CB MET A 54 11.689 -4.264 2.731 1.00 0.79 C ATOM 1010 CG MET A 54 11.861 -5.483 3.628 1.00 0.96 C ATOM 1011 SD MET A 54 12.365 -5.168 5.334 1.00 1.43 S ATOM 1012 CE MET A 54 11.996 -6.790 6.041 1.00 3.21 C ATOM 0 H MET A 54 9.993 -3.236 1.409 1.00 0.59 H new ATOM 0 HA MET A 54 12.507 -4.398 0.768 1.00 0.65 H new ATOM 0 HB2 MET A 54 12.547 -3.605 2.861 1.00 0.79 H new ATOM 0 HB3 MET A 54 10.809 -3.708 3.054 1.00 0.79 H new ATOM 0 HG2 MET A 54 10.917 -6.028 3.647 1.00 0.96 H new ATOM 0 HG3 MET A 54 12.600 -6.141 3.171 1.00 0.96 H new ATOM 0 HE1 MET A 54 12.245 -6.790 7.102 1.00 3.21 H new ATOM 0 HE2 MET A 54 10.935 -7.008 5.917 1.00 3.21 H new ATOM 0 HE3 MET A 54 12.585 -7.552 5.530 1.00 3.21 H new ATOM 1022 N LYS A 55 12.338 -6.887 0.843 1.00 0.78 N ATOM 1023 CA LYS A 55 12.339 -8.294 0.447 1.00 0.93 C ATOM 1024 C LYS A 55 12.098 -8.481 -1.056 1.00 0.90 C ATOM 1025 O LYS A 55 11.987 -9.607 -1.533 1.00 1.27 O ATOM 1026 CB LYS A 55 11.495 -9.186 1.392 1.00 1.13 C ATOM 1027 CG LYS A 55 10.115 -9.629 0.866 1.00 2.08 C ATOM 1028 CD LYS A 55 10.139 -11.014 0.184 1.00 2.69 C ATOM 1029 CE LYS A 55 9.508 -12.128 1.028 1.00 3.28 C ATOM 1030 NZ LYS A 55 10.281 -12.401 2.257 1.00 3.60 N ATOM 0 H LYS A 55 13.273 -6.549 1.072 1.00 0.78 H new ATOM 0 HA LYS A 55 13.350 -8.675 0.590 1.00 0.93 H new ATOM 0 HB2 LYS A 55 12.074 -10.079 1.626 1.00 1.13 H new ATOM 0 HB3 LYS A 55 11.347 -8.648 2.328 1.00 1.13 H new ATOM 0 HG2 LYS A 55 9.408 -9.652 1.695 1.00 2.08 H new ATOM 0 HG3 LYS A 55 9.749 -8.888 0.155 1.00 2.08 H new ATOM 0 HD2 LYS A 55 9.613 -10.949 -0.768 1.00 2.69 H new ATOM 0 HD3 LYS A 55 11.172 -11.281 -0.040 1.00 2.69 H new ATOM 0 HE2 LYS A 55 8.490 -11.846 1.296 1.00 3.28 H new ATOM 0 HE3 LYS A 55 9.441 -13.039 0.433 1.00 3.28 H new ATOM 0 HZ1 LYS A 55 9.818 -13.160 2.797 1.00 3.60 H new ATOM 0 HZ2 LYS A 55 11.245 -12.695 2.002 1.00 3.60 H new ATOM 0 HZ3 LYS A 55 10.324 -11.540 2.839 1.00 3.60 H new ATOM 1044 N TRP A 56 12.055 -7.386 -1.822 1.00 0.73 N ATOM 1045 CA TRP A 56 11.989 -7.437 -3.271 1.00 0.79 C ATOM 1046 C TRP A 56 13.110 -6.559 -3.820 1.00 0.81 C ATOM 1047 O TRP A 56 14.135 -7.088 -4.240 1.00 0.99 O ATOM 1048 CB TRP A 56 10.575 -7.082 -3.738 1.00 0.90 C ATOM 1049 CG TRP A 56 10.278 -7.426 -5.160 1.00 1.12 C ATOM 1050 CD1 TRP A 56 9.800 -8.610 -5.593 1.00 1.42 C ATOM 1051 CD2 TRP A 56 10.471 -6.614 -6.351 1.00 1.31 C ATOM 1052 NE1 TRP A 56 9.671 -8.582 -6.967 1.00 1.66 N ATOM 1053 CE2 TRP A 56 10.099 -7.381 -7.492 1.00 1.59 C ATOM 1054 CE3 TRP A 56 10.933 -5.307 -6.578 1.00 1.51 C ATOM 1055 CZ2 TRP A 56 10.191 -6.875 -8.797 1.00 1.90 C ATOM 1056 CZ3 TRP A 56 11.022 -4.781 -7.880 1.00 1.89 C ATOM 1057 CH2 TRP A 56 10.658 -5.566 -8.988 1.00 2.03 C ATOM 0 H TRP A 56 12.065 -6.439 -1.444 1.00 0.73 H new ATOM 0 HA TRP A 56 12.160 -8.438 -3.667 1.00 0.79 H new ATOM 0 HB2 TRP A 56 9.857 -7.595 -3.098 1.00 0.90 H new ATOM 0 HB3 TRP A 56 10.420 -6.012 -3.598 1.00 0.90 H new ATOM 0 HD1 TRP A 56 9.556 -9.451 -4.962 1.00 1.42 H new ATOM 0 HE1 TRP A 56 9.305 -9.354 -7.525 1.00 1.66 H new ATOM 0 HE3 TRP A 56 11.225 -4.695 -5.738 1.00 1.51 H new ATOM 0 HZ2 TRP A 56 9.907 -7.484 -9.642 1.00 1.90 H new ATOM 0 HZ3 TRP A 56 11.371 -3.770 -8.029 1.00 1.89 H new ATOM 0 HH2 TRP A 56 10.738 -5.161 -9.986 1.00 2.03 H new ATOM 1068 N LYS A 57 13.031 -5.229 -3.710 1.00 0.85 N ATOM 1069 CA LYS A 57 14.107 -4.373 -4.218 1.00 1.06 C ATOM 1070 C LYS A 57 15.428 -4.498 -3.440 1.00 1.16 C ATOM 1071 O LYS A 57 16.380 -3.784 -3.744 1.00 1.41 O ATOM 1072 CB LYS A 57 13.630 -2.908 -4.253 1.00 1.25 C ATOM 1073 CG LYS A 57 13.123 -2.453 -5.636 1.00 2.64 C ATOM 1074 CD LYS A 57 11.726 -1.813 -5.577 1.00 3.28 C ATOM 1075 CE LYS A 57 11.615 -0.581 -6.492 1.00 4.56 C ATOM 1076 NZ LYS A 57 10.220 -0.290 -6.893 1.00 5.77 N ATOM 0 H LYS A 57 12.250 -4.730 -3.283 1.00 0.85 H new ATOM 0 HA LYS A 57 14.332 -4.720 -5.227 1.00 1.06 H new ATOM 0 HB2 LYS A 57 12.832 -2.778 -3.523 1.00 1.25 H new ATOM 0 HB3 LYS A 57 14.451 -2.261 -3.946 1.00 1.25 H new ATOM 0 HG2 LYS A 57 13.828 -1.737 -6.059 1.00 2.64 H new ATOM 0 HG3 LYS A 57 13.097 -3.310 -6.309 1.00 2.64 H new ATOM 0 HD2 LYS A 57 10.978 -2.550 -5.869 1.00 3.28 H new ATOM 0 HD3 LYS A 57 11.504 -1.523 -4.550 1.00 3.28 H new ATOM 0 HE2 LYS A 57 12.029 0.286 -5.978 1.00 4.56 H new ATOM 0 HE3 LYS A 57 12.219 -0.741 -7.385 1.00 4.56 H new ATOM 0 HZ1 LYS A 57 10.216 0.173 -7.824 1.00 5.77 H new ATOM 0 HZ2 LYS A 57 9.681 -1.178 -6.946 1.00 5.77 H new ATOM 0 HZ3 LYS A 57 9.781 0.340 -6.191 1.00 5.77 H new ATOM 1090 N LYS A 58 15.515 -5.397 -2.457 1.00 1.08 N ATOM 1091 CA LYS A 58 16.736 -5.645 -1.705 1.00 1.29 C ATOM 1092 C LYS A 58 16.990 -7.133 -1.463 1.00 1.36 C ATOM 1093 O LYS A 58 17.831 -7.474 -0.639 1.00 1.81 O ATOM 1094 CB LYS A 58 16.714 -4.792 -0.427 1.00 1.55 C ATOM 1095 CG LYS A 58 15.459 -5.041 0.425 1.00 2.38 C ATOM 1096 CD LYS A 58 15.289 -3.981 1.522 1.00 3.46 C ATOM 1097 CE LYS A 58 14.863 -2.613 0.948 1.00 4.91 C ATOM 1098 NZ LYS A 58 14.430 -1.666 1.999 1.00 6.16 N ATOM 0 H LYS A 58 14.729 -5.976 -2.162 1.00 1.08 H new ATOM 0 HA LYS A 58 17.597 -5.335 -2.298 1.00 1.29 H new ATOM 0 HB2 LYS A 58 17.602 -5.010 0.167 1.00 1.55 H new ATOM 0 HB3 LYS A 58 16.762 -3.737 -0.697 1.00 1.55 H new ATOM 0 HG2 LYS A 58 14.579 -5.042 -0.218 1.00 2.38 H new ATOM 0 HG3 LYS A 58 15.521 -6.029 0.882 1.00 2.38 H new ATOM 0 HD2 LYS A 58 14.543 -4.320 2.240 1.00 3.46 H new ATOM 0 HD3 LYS A 58 16.227 -3.869 2.066 1.00 3.46 H new ATOM 0 HE2 LYS A 58 15.696 -2.180 0.394 1.00 4.91 H new ATOM 0 HE3 LYS A 58 14.049 -2.759 0.237 1.00 4.91 H new ATOM 0 HZ1 LYS A 58 13.593 -1.143 1.672 1.00 6.16 H new ATOM 0 HZ2 LYS A 58 14.193 -2.192 2.864 1.00 6.16 H new ATOM 0 HZ3 LYS A 58 15.199 -0.996 2.201 1.00 6.16 H new ATOM 1112 N GLU A 59 16.312 -7.990 -2.234 1.00 1.16 N ATOM 1113 CA GLU A 59 16.491 -9.441 -2.212 1.00 1.34 C ATOM 1114 C GLU A 59 16.319 -10.054 -3.590 1.00 1.50 C ATOM 1115 O GLU A 59 17.000 -11.021 -3.917 1.00 1.91 O ATOM 1116 CB GLU A 59 15.449 -10.128 -1.328 1.00 1.42 C ATOM 1117 CG GLU A 59 15.649 -9.849 0.170 1.00 1.95 C ATOM 1118 CD GLU A 59 16.966 -10.394 0.716 1.00 2.52 C ATOM 1119 OE1 GLU A 59 17.486 -11.355 0.110 1.00 3.24 O ATOM 1120 OE2 GLU A 59 17.403 -9.850 1.753 1.00 3.66 O ATOM 0 H GLU A 59 15.608 -7.684 -2.905 1.00 1.16 H new ATOM 0 HA GLU A 59 17.501 -9.594 -1.832 1.00 1.34 H new ATOM 0 HB2 GLU A 59 14.454 -9.795 -1.624 1.00 1.42 H new ATOM 0 HB3 GLU A 59 15.489 -11.204 -1.499 1.00 1.42 H new ATOM 0 HG2 GLU A 59 15.611 -8.773 0.340 1.00 1.95 H new ATOM 0 HG3 GLU A 59 14.823 -10.289 0.728 1.00 1.95 H new ATOM 1127 N ASN A 60 15.350 -9.535 -4.354 1.00 1.54 N ATOM 1128 CA ASN A 60 14.862 -10.157 -5.572 1.00 2.00 C ATOM 1129 C ASN A 60 16.036 -10.631 -6.415 1.00 2.51 C ATOM 1130 O ASN A 60 16.040 -11.776 -6.865 1.00 3.77 O ATOM 1131 CB ASN A 60 13.972 -9.183 -6.357 1.00 1.97 C ATOM 1132 CG ASN A 60 13.522 -9.739 -7.703 1.00 2.07 C ATOM 1133 OD1 ASN A 60 13.585 -11.053 -7.879 1.00 2.98 O flip ATOM 1134 ND2 ASN A 60 13.125 -8.986 -8.585 1.00 2.08 N flip ATOM 0 H ASN A 60 14.881 -8.657 -4.132 1.00 1.54 H new ATOM 0 HA ASN A 60 14.253 -11.023 -5.311 1.00 2.00 H new ATOM 0 HB2 ASN A 60 13.094 -8.940 -5.759 1.00 1.97 H new ATOM 0 HB3 ASN A 60 14.516 -8.252 -6.518 1.00 1.97 H new ATOM 0 HD21 ASN A 60 13.088 -7.980 -8.419 1.00 2.08 H new ATOM 0 HD22 ASN A 60 12.831 -9.365 -9.485 1.00 2.08 H new ATOM 1141 N LYS A 61 17.012 -9.739 -6.578 1.00 2.27 N ATOM 1142 CA LYS A 61 18.343 -10.056 -7.047 1.00 3.30 C ATOM 1143 C LYS A 61 19.220 -8.824 -6.803 1.00 3.44 C ATOM 1144 O LYS A 61 20.038 -8.828 -5.886 1.00 4.03 O ATOM 1145 CB LYS A 61 18.275 -10.557 -8.507 1.00 4.02 C ATOM 1146 CG LYS A 61 18.626 -12.052 -8.551 1.00 5.61 C ATOM 1147 CD LYS A 61 18.222 -12.728 -9.873 1.00 6.43 C ATOM 1148 CE LYS A 61 17.542 -14.085 -9.620 1.00 7.64 C ATOM 1149 NZ LYS A 61 18.372 -14.999 -8.807 1.00 8.65 N ATOM 0 H LYS A 61 16.885 -8.747 -6.379 1.00 2.27 H new ATOM 0 HA LYS A 61 18.805 -10.880 -6.503 1.00 3.30 H new ATOM 0 HB2 LYS A 61 17.276 -10.395 -8.913 1.00 4.02 H new ATOM 0 HB3 LYS A 61 18.968 -9.991 -9.130 1.00 4.02 H new ATOM 0 HG2 LYS A 61 19.699 -12.172 -8.402 1.00 5.61 H new ATOM 0 HG3 LYS A 61 18.130 -12.560 -7.724 1.00 5.61 H new ATOM 0 HD2 LYS A 61 17.545 -12.076 -10.425 1.00 6.43 H new ATOM 0 HD3 LYS A 61 19.105 -12.871 -10.496 1.00 6.43 H new ATOM 0 HE2 LYS A 61 16.590 -13.921 -9.115 1.00 7.64 H new ATOM 0 HE3 LYS A 61 17.319 -14.558 -10.576 1.00 7.64 H new ATOM 0 HZ1 LYS A 61 18.015 -15.971 -8.905 1.00 8.65 H new ATOM 0 HZ2 LYS A 61 19.358 -14.957 -9.135 1.00 8.65 H new ATOM 0 HZ3 LYS A 61 18.327 -14.713 -7.808 1.00 8.65 H new ATOM 1163 N THR A 62 18.972 -7.758 -7.570 1.00 3.32 N ATOM 1164 CA THR A 62 19.653 -6.465 -7.526 1.00 3.76 C ATOM 1165 C THR A 62 21.183 -6.561 -7.644 1.00 4.41 C ATOM 1166 O THR A 62 21.747 -6.212 -8.678 1.00 4.95 O ATOM 1167 CB THR A 62 19.178 -5.588 -6.350 1.00 4.01 C ATOM 1168 OG1 THR A 62 19.581 -6.068 -5.075 1.00 4.33 O ATOM 1169 CG2 THR A 62 17.652 -5.431 -6.342 1.00 4.42 C ATOM 0 H THR A 62 18.243 -7.779 -8.283 1.00 3.32 H new ATOM 0 HA THR A 62 19.347 -5.942 -8.432 1.00 3.76 H new ATOM 0 HB THR A 62 19.661 -4.625 -6.518 1.00 4.01 H new ATOM 0 HG1 THR A 62 19.248 -5.465 -4.378 1.00 4.33 H new ATOM 0 HG21 THR A 62 17.355 -4.807 -5.499 1.00 4.42 H new ATOM 0 HG22 THR A 62 17.330 -4.963 -7.272 1.00 4.42 H new ATOM 0 HG23 THR A 62 17.186 -6.412 -6.249 1.00 4.42 H new ATOM 1177 N LYS A 63 21.850 -6.999 -6.576 1.00 5.21 N ATOM 1178 CA LYS A 63 23.280 -7.264 -6.538 1.00 6.10 C ATOM 1179 C LYS A 63 23.561 -8.630 -7.193 1.00 6.76 C ATOM 1180 O LYS A 63 22.717 -9.144 -7.927 1.00 6.96 O ATOM 1181 CB LYS A 63 23.770 -7.126 -5.086 1.00 7.41 C ATOM 1182 CG LYS A 63 23.524 -5.690 -4.586 1.00 8.25 C ATOM 1183 CD LYS A 63 24.046 -5.436 -3.162 1.00 9.49 C ATOM 1184 CE LYS A 63 23.450 -6.368 -2.093 1.00 10.32 C ATOM 1185 NZ LYS A 63 21.974 -6.423 -2.136 1.00 10.52 N ATOM 0 H LYS A 63 21.389 -7.184 -5.685 1.00 5.21 H new ATOM 0 HA LYS A 63 23.849 -6.538 -7.119 1.00 6.10 H new ATOM 0 HB2 LYS A 63 23.247 -7.838 -4.447 1.00 7.41 H new ATOM 0 HB3 LYS A 63 24.832 -7.364 -5.027 1.00 7.41 H new ATOM 0 HG2 LYS A 63 24.003 -4.989 -5.270 1.00 8.25 H new ATOM 0 HG3 LYS A 63 22.454 -5.483 -4.614 1.00 8.25 H new ATOM 0 HD2 LYS A 63 25.130 -5.547 -3.160 1.00 9.49 H new ATOM 0 HD3 LYS A 63 23.831 -4.403 -2.888 1.00 9.49 H new ATOM 0 HE2 LYS A 63 23.850 -7.373 -2.230 1.00 10.32 H new ATOM 0 HE3 LYS A 63 23.767 -6.031 -1.106 1.00 10.32 H new ATOM 0 HZ1 LYS A 63 21.626 -7.011 -1.352 1.00 10.52 H new ATOM 0 HZ2 LYS A 63 21.588 -5.462 -2.045 1.00 10.52 H new ATOM 0 HZ3 LYS A 63 21.668 -6.835 -3.041 1.00 10.52 H new ATOM 1199 N GLY A 64 24.744 -9.217 -6.996 1.00 7.75 N ATOM 1200 CA GLY A 64 25.140 -10.453 -7.662 1.00 9.05 C ATOM 1201 C GLY A 64 25.911 -10.125 -8.939 1.00 9.62 C ATOM 1202 O GLY A 64 27.054 -10.542 -9.097 1.00 10.47 O ATOM 0 H GLY A 64 25.455 -8.844 -6.367 1.00 7.75 H new ATOM 0 HA2 GLY A 64 25.759 -11.054 -6.996 1.00 9.05 H new ATOM 0 HA3 GLY A 64 24.258 -11.048 -7.901 1.00 9.05 H new ATOM 1206 N GLU A 65 25.326 -9.288 -9.803 1.00 9.49 N ATOM 1207 CA GLU A 65 26.006 -8.750 -10.980 1.00 10.41 C ATOM 1208 C GLU A 65 27.323 -8.026 -10.640 1.00 10.89 C ATOM 1209 O GLU A 65 28.369 -8.428 -11.146 1.00 11.93 O ATOM 1210 CB GLU A 65 25.046 -7.891 -11.823 1.00 10.68 C ATOM 1211 CG GLU A 65 24.600 -8.632 -13.092 1.00 11.42 C ATOM 1212 CD GLU A 65 25.664 -8.562 -14.181 1.00 12.40 C ATOM 1213 OE1 GLU A 65 26.572 -9.418 -14.149 1.00 12.90 O ATOM 1214 OE2 GLU A 65 25.548 -7.642 -15.019 1.00 13.00 O ATOM 0 H GLU A 65 24.364 -8.965 -9.703 1.00 9.49 H new ATOM 0 HA GLU A 65 26.307 -9.598 -11.595 1.00 10.41 H new ATOM 0 HB2 GLU A 65 24.172 -7.628 -11.227 1.00 10.68 H new ATOM 0 HB3 GLU A 65 25.537 -6.958 -12.098 1.00 10.68 H new ATOM 0 HG2 GLU A 65 24.391 -9.675 -12.852 1.00 11.42 H new ATOM 0 HG3 GLU A 65 23.671 -8.198 -13.461 1.00 11.42 H new ATOM 1221 N PRO A 66 27.351 -7.011 -9.763 1.00 10.55 N ATOM 1222 CA PRO A 66 28.607 -6.388 -9.366 1.00 11.33 C ATOM 1223 C PRO A 66 29.376 -7.215 -8.321 1.00 12.19 C ATOM 1224 O PRO A 66 30.381 -6.730 -7.802 1.00 12.75 O ATOM 1225 CB PRO A 66 28.210 -5.012 -8.827 1.00 11.03 C ATOM 1226 CG PRO A 66 26.786 -5.207 -8.303 1.00 10.36 C ATOM 1227 CD PRO A 66 26.219 -6.375 -9.117 1.00 9.89 C ATOM 0 HA PRO A 66 29.296 -6.315 -10.207 1.00 11.33 H new ATOM 0 HB2 PRO A 66 28.884 -4.686 -8.035 1.00 11.03 H new ATOM 0 HB3 PRO A 66 28.246 -4.253 -9.609 1.00 11.03 H new ATOM 0 HG2 PRO A 66 26.786 -5.432 -7.237 1.00 10.36 H new ATOM 0 HG3 PRO A 66 26.189 -4.305 -8.438 1.00 10.36 H new ATOM 0 HD2 PRO A 66 25.694 -7.079 -8.472 1.00 9.89 H new ATOM 0 HD3 PRO A 66 25.499 -6.021 -9.855 1.00 9.89 H new ATOM 1235 N GLY A 67 28.919 -8.430 -7.997 1.00 12.60 N ATOM 1236 CA GLY A 67 29.356 -9.190 -6.838 1.00 13.71 C ATOM 1237 C GLY A 67 28.256 -9.158 -5.773 1.00 13.89 C ATOM 1238 O GLY A 67 27.164 -8.611 -6.068 1.00 13.42 O ATOM 1239 OXT GLY A 67 28.520 -9.682 -4.669 1.00 14.83 O ATOM 0 H GLY A 67 28.217 -8.918 -8.553 1.00 12.60 H new ATOM 0 HA2 GLY A 67 29.573 -10.219 -7.123 1.00 13.71 H new ATOM 0 HA3 GLY A 67 30.279 -8.769 -6.438 1.00 13.71 H new TER 1243 GLY A 67