USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 377 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.0954 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0869) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0221 USER MOD Single : A 13 HIS : no HD1:sc= -0.49 X(o=-0.49,f=-0.29) USER MOD Single : A 18 GLN : amide:sc= -4.19! C(o=-4.2!,f=-12!) USER MOD Single : A 25 GLN : amide:sc= -0.0564 X(o=-0.056,f=0) USER MOD Single : A 28 GLN : amide:sc= 0.0355 X(o=0.035,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0933 X(o=-0.093,f=-0.2) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0535 USER MOD Single : A 44 GLN : amide:sc= -0.147 K(o=-0.15,f=-2.3!) USER MOD Single : A 45 GLN : amide:sc= -0.42 X(o=-0.42,f=-0.57) USER MOD Single : A 46 CYS SG : rot 85:sc= -0.342 USER MOD Single : A 47 GLN : amide:sc= -6.35! C(o=-6.4!,f=-9.6!) USER MOD Single : A 48 TYR OH : rot -118:sc= 1.09 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.122 3.347 -11.946 1.00 0.00 N ATOM 2 CA GLY A 1 -7.374 3.347 -13.191 1.00 0.00 C ATOM 3 C GLY A 1 -8.287 3.655 -14.380 1.00 0.00 C ATOM 4 O GLY A 1 -9.501 3.776 -14.220 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.875 4.192 -11.393 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.141 3.355 -12.153 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.886 2.494 -11.399 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.576 4.087 -13.140 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.900 2.376 -13.334 1.00 0.00 H new ATOM 8 N SER A 2 -7.668 3.772 -15.546 1.00 0.00 N ATOM 9 CA SER A 2 -8.410 4.064 -16.760 1.00 0.00 C ATOM 10 C SER A 2 -7.611 3.610 -17.983 1.00 0.00 C ATOM 11 O SER A 2 -7.894 2.561 -18.560 1.00 0.00 O ATOM 12 CB SER A 2 -8.736 5.555 -16.863 1.00 0.00 C ATOM 13 OG SER A 2 -7.865 6.348 -16.060 1.00 0.00 O ATOM 0 H SER A 2 -6.661 3.670 -15.675 1.00 0.00 H new ATOM 0 HA SER A 2 -9.352 3.516 -16.724 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.659 5.872 -17.903 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.768 5.723 -16.554 1.00 0.00 H new ATOM 0 HG SER A 2 -8.104 7.294 -16.154 1.00 0.00 H new ATOM 18 N SER A 3 -6.628 4.422 -18.343 1.00 0.00 N ATOM 19 CA SER A 3 -5.785 4.117 -19.487 1.00 0.00 C ATOM 20 C SER A 3 -4.314 4.110 -19.066 1.00 0.00 C ATOM 21 O SER A 3 -3.873 4.987 -18.325 1.00 0.00 O ATOM 22 CB SER A 3 -6.009 5.122 -20.619 1.00 0.00 C ATOM 23 OG SER A 3 -7.092 4.742 -21.464 1.00 0.00 O ATOM 0 H SER A 3 -6.396 5.291 -17.862 1.00 0.00 H new ATOM 0 HA SER A 3 -6.055 3.128 -19.857 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.208 6.107 -20.196 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.099 5.208 -21.213 1.00 0.00 H new ATOM 0 HG SER A 3 -7.204 5.410 -22.173 1.00 0.00 H new ATOM 28 N GLY A 4 -3.596 3.111 -19.558 1.00 0.00 N ATOM 29 CA GLY A 4 -2.184 2.979 -19.243 1.00 0.00 C ATOM 30 C GLY A 4 -1.954 1.873 -18.211 1.00 0.00 C ATOM 31 O GLY A 4 -2.901 1.389 -17.593 1.00 0.00 O ATOM 0 H GLY A 4 -3.966 2.386 -20.172 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.624 2.756 -20.151 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.803 3.925 -18.858 1.00 0.00 H new ATOM 35 N SER A 5 -0.691 1.504 -18.058 1.00 0.00 N ATOM 36 CA SER A 5 -0.325 0.463 -17.112 1.00 0.00 C ATOM 37 C SER A 5 1.175 0.531 -16.815 1.00 0.00 C ATOM 38 O SER A 5 1.997 0.417 -17.723 1.00 0.00 O ATOM 39 CB SER A 5 -0.699 -0.921 -17.644 1.00 0.00 C ATOM 40 OG SER A 5 -1.609 -1.597 -16.781 1.00 0.00 O ATOM 0 H SER A 5 0.092 1.907 -18.573 1.00 0.00 H new ATOM 0 HA SER A 5 -0.880 0.629 -16.189 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.145 -0.821 -18.634 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.204 -1.521 -17.760 1.00 0.00 H new ATOM 0 HG SER A 5 -1.824 -2.476 -17.157 1.00 0.00 H new ATOM 45 N SER A 6 1.485 0.715 -15.540 1.00 0.00 N ATOM 46 CA SER A 6 2.871 0.799 -15.112 1.00 0.00 C ATOM 47 C SER A 6 2.939 1.127 -13.619 1.00 0.00 C ATOM 48 O SER A 6 2.301 2.072 -13.158 1.00 0.00 O ATOM 49 CB SER A 6 3.635 1.848 -15.921 1.00 0.00 C ATOM 50 OG SER A 6 4.838 1.323 -16.477 1.00 0.00 O ATOM 0 H SER A 6 0.800 0.808 -14.790 1.00 0.00 H new ATOM 0 HA SER A 6 3.342 -0.169 -15.287 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.998 2.222 -16.723 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.872 2.697 -15.280 1.00 0.00 H new ATOM 0 HG SER A 6 5.295 2.023 -16.987 1.00 0.00 H new ATOM 55 N GLY A 7 3.718 0.328 -12.905 1.00 0.00 N ATOM 56 CA GLY A 7 3.877 0.521 -11.473 1.00 0.00 C ATOM 57 C GLY A 7 5.336 0.328 -11.053 1.00 0.00 C ATOM 58 O GLY A 7 5.885 -0.764 -11.190 1.00 0.00 O ATOM 0 H GLY A 7 4.246 -0.455 -13.291 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.545 1.522 -11.198 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.243 -0.184 -10.935 1.00 0.00 H new ATOM 62 N LYS A 8 5.921 1.404 -10.549 1.00 0.00 N ATOM 63 CA LYS A 8 7.304 1.366 -10.107 1.00 0.00 C ATOM 64 C LYS A 8 7.360 0.876 -8.659 1.00 0.00 C ATOM 65 O LYS A 8 6.324 0.620 -8.047 1.00 0.00 O ATOM 66 CB LYS A 8 7.973 2.726 -10.322 1.00 0.00 C ATOM 67 CG LYS A 8 8.202 2.995 -11.811 1.00 0.00 C ATOM 68 CD LYS A 8 9.661 2.739 -12.196 1.00 0.00 C ATOM 69 CE LYS A 8 9.830 2.716 -13.716 1.00 0.00 C ATOM 70 NZ LYS A 8 10.812 3.737 -14.144 1.00 0.00 N ATOM 0 H LYS A 8 5.462 2.308 -10.437 1.00 0.00 H new ATOM 0 HA LYS A 8 7.875 0.657 -10.706 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.349 3.513 -9.898 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.926 2.754 -9.793 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.548 2.356 -12.404 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.936 4.026 -12.043 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.296 3.515 -11.768 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.991 1.789 -11.775 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.161 1.728 -14.036 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.870 2.902 -14.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.915 3.708 -15.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.481 4.680 -13.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.732 3.542 -13.699 1.00 0.00 H new ATOM 79 N VAL A 9 8.579 0.760 -8.154 1.00 0.00 N ATOM 80 CA VAL A 9 8.783 0.305 -6.789 1.00 0.00 C ATOM 81 C VAL A 9 8.282 -1.135 -6.656 1.00 0.00 C ATOM 82 O VAL A 9 7.186 -1.459 -7.111 1.00 0.00 O ATOM 83 CB VAL A 9 8.106 1.266 -5.810 1.00 0.00 C ATOM 84 CG1 VAL A 9 8.395 0.866 -4.361 1.00 0.00 C ATOM 85 CG2 VAL A 9 8.535 2.711 -6.075 1.00 0.00 C ATOM 0 H VAL A 9 9.436 0.973 -8.665 1.00 0.00 H new ATOM 0 HA VAL A 9 9.844 0.305 -6.541 1.00 0.00 H new ATOM 0 HB VAL A 9 7.029 1.201 -5.968 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.902 1.565 -3.685 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.018 -0.141 -4.179 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.470 0.888 -4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.039 3.374 -5.365 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.615 2.797 -5.958 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.256 2.993 -7.090 1.00 0.00 H new ATOM 95 N LYS A 10 9.109 -1.960 -6.030 1.00 0.00 N ATOM 96 CA LYS A 10 8.764 -3.357 -5.832 1.00 0.00 C ATOM 97 C LYS A 10 8.074 -3.520 -4.476 1.00 0.00 C ATOM 98 O LYS A 10 8.229 -2.679 -3.592 1.00 0.00 O ATOM 99 CB LYS A 10 9.999 -4.244 -6.003 1.00 0.00 C ATOM 100 CG LYS A 10 9.888 -5.100 -7.267 1.00 0.00 C ATOM 101 CD LYS A 10 9.168 -6.418 -6.975 1.00 0.00 C ATOM 102 CE LYS A 10 7.964 -6.602 -7.901 1.00 0.00 C ATOM 103 NZ LYS A 10 6.817 -7.165 -7.155 1.00 0.00 N ATOM 0 H LYS A 10 10.017 -1.687 -5.654 1.00 0.00 H new ATOM 0 HA LYS A 10 8.056 -3.686 -6.593 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.893 -3.623 -6.058 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.112 -4.889 -5.131 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.348 -4.549 -8.037 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.884 -5.305 -7.660 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.860 -7.250 -7.103 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.838 -6.434 -5.936 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.685 -5.644 -8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.230 -7.264 -8.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.091 -7.488 -7.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.138 -7.969 -6.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.414 -6.434 -6.534 1.00 0.00 H new ATOM 112 N TRP A 11 7.327 -4.607 -4.354 1.00 0.00 N ATOM 113 CA TRP A 11 6.613 -4.891 -3.121 1.00 0.00 C ATOM 114 C TRP A 11 6.682 -6.399 -2.871 1.00 0.00 C ATOM 115 O TRP A 11 6.565 -7.192 -3.803 1.00 0.00 O ATOM 116 CB TRP A 11 5.179 -4.361 -3.184 1.00 0.00 C ATOM 117 CG TRP A 11 5.054 -2.867 -2.879 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.544 -1.837 -3.583 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.372 -2.273 -1.754 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.229 -0.628 -2.997 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.494 -0.901 -1.849 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.676 -2.874 -0.691 1.00 0.00 C ATOM 123 CZ2 TRP A 11 3.944 -0.016 -0.914 1.00 0.00 C ATOM 124 CZ3 TRP A 11 3.133 -1.976 0.235 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.246 -0.593 0.153 1.00 0.00 C ATOM 0 H TRP A 11 7.201 -5.302 -5.089 1.00 0.00 H new ATOM 0 HA TRP A 11 7.077 -4.377 -2.279 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.775 -4.554 -4.178 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.565 -4.918 -2.477 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.114 -1.940 -4.495 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.488 0.296 -3.343 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.569 -3.944 -0.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.052 1.054 -1.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.588 -2.386 1.072 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.797 0.034 0.909 1.00 0.00 H new ATOM 135 N THR A 12 6.873 -6.748 -1.607 1.00 0.00 N ATOM 136 CA THR A 12 6.959 -8.146 -1.222 1.00 0.00 C ATOM 137 C THR A 12 5.869 -8.488 -0.205 1.00 0.00 C ATOM 138 O THR A 12 5.104 -7.617 0.207 1.00 0.00 O ATOM 139 CB THR A 12 8.375 -8.408 -0.705 1.00 0.00 C ATOM 140 OG1 THR A 12 8.348 -9.771 -0.292 1.00 0.00 O ATOM 141 CG2 THR A 12 8.682 -7.635 0.579 1.00 0.00 C ATOM 0 H THR A 12 6.971 -6.087 -0.837 1.00 0.00 H new ATOM 0 HA THR A 12 6.782 -8.802 -2.074 1.00 0.00 H new ATOM 0 HB THR A 12 9.098 -8.136 -1.474 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.228 -10.025 0.056 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.699 -7.857 0.903 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.586 -6.566 0.392 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.980 -7.931 1.359 1.00 0.00 H new ATOM 149 N HIS A 13 5.832 -9.758 0.171 1.00 0.00 N ATOM 150 CA HIS A 13 4.848 -10.225 1.133 1.00 0.00 C ATOM 151 C HIS A 13 5.000 -9.449 2.442 1.00 0.00 C ATOM 152 O HIS A 13 4.085 -9.424 3.263 1.00 0.00 O ATOM 153 CB HIS A 13 4.953 -11.740 1.325 1.00 0.00 C ATOM 154 CG HIS A 13 3.620 -12.449 1.359 1.00 0.00 C ATOM 155 ND1 HIS A 13 3.456 -13.711 1.903 1.00 0.00 N ATOM 156 CD2 HIS A 13 2.392 -12.059 0.912 1.00 0.00 C ATOM 157 CE1 HIS A 13 2.182 -14.055 1.782 1.00 0.00 C ATOM 158 NE2 HIS A 13 1.524 -13.031 1.168 1.00 0.00 N ATOM 0 H HIS A 13 6.467 -10.478 -0.173 1.00 0.00 H new ATOM 0 HA HIS A 13 3.844 -10.034 0.754 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.554 -12.157 0.517 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.484 -11.942 2.255 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.164 -11.119 0.431 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.742 -14.984 2.112 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.529 -13.014 0.942 1.00 0.00 H new ATOM 165 N GLU A 14 6.164 -8.835 2.596 1.00 0.00 N ATOM 166 CA GLU A 14 6.448 -8.060 3.792 1.00 0.00 C ATOM 167 C GLU A 14 5.618 -6.774 3.801 1.00 0.00 C ATOM 168 O GLU A 14 4.709 -6.624 4.616 1.00 0.00 O ATOM 169 CB GLU A 14 7.942 -7.749 3.902 1.00 0.00 C ATOM 170 CG GLU A 14 8.434 -7.918 5.341 1.00 0.00 C ATOM 171 CD GLU A 14 9.928 -8.243 5.375 1.00 0.00 C ATOM 172 OE1 GLU A 14 10.742 -7.480 4.834 1.00 0.00 O ATOM 173 OE2 GLU A 14 10.235 -9.334 5.993 1.00 0.00 O ATOM 0 H GLU A 14 6.921 -8.858 1.913 1.00 0.00 H new ATOM 0 HA GLU A 14 6.169 -8.655 4.662 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.504 -8.410 3.242 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.130 -6.729 3.567 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.244 -7.004 5.904 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.874 -8.715 5.829 1.00 0.00 H new ATOM 179 N GLU A 15 5.961 -5.880 2.886 1.00 0.00 N ATOM 180 CA GLU A 15 5.259 -4.612 2.778 1.00 0.00 C ATOM 181 C GLU A 15 3.751 -4.848 2.682 1.00 0.00 C ATOM 182 O GLU A 15 2.988 -4.362 3.516 1.00 0.00 O ATOM 183 CB GLU A 15 5.766 -3.805 1.582 1.00 0.00 C ATOM 184 CG GLU A 15 7.107 -3.139 1.898 1.00 0.00 C ATOM 185 CD GLU A 15 8.015 -4.084 2.687 1.00 0.00 C ATOM 186 OE1 GLU A 15 7.772 -4.326 3.879 1.00 0.00 O ATOM 187 OE2 GLU A 15 9.004 -4.575 2.019 1.00 0.00 O ATOM 0 H GLU A 15 6.716 -6.008 2.212 1.00 0.00 H new ATOM 0 HA GLU A 15 5.459 -4.030 3.677 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.876 -4.460 0.717 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.032 -3.044 1.315 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.599 -2.846 0.971 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.938 -2.227 2.471 1.00 0.00 H new ATOM 193 N ASP A 16 3.365 -5.593 1.656 1.00 0.00 N ATOM 194 CA ASP A 16 1.961 -5.898 1.440 1.00 0.00 C ATOM 195 C ASP A 16 1.306 -6.244 2.779 1.00 0.00 C ATOM 196 O ASP A 16 0.354 -5.586 3.196 1.00 0.00 O ATOM 197 CB ASP A 16 1.796 -7.101 0.509 1.00 0.00 C ATOM 198 CG ASP A 16 1.436 -6.755 -0.938 1.00 0.00 C ATOM 199 OD1 ASP A 16 0.625 -7.441 -1.576 1.00 0.00 O ATOM 200 OD2 ASP A 16 2.036 -5.717 -1.415 1.00 0.00 O ATOM 0 H ASP A 16 4.000 -5.994 0.966 1.00 0.00 H new ATOM 0 HA ASP A 16 1.492 -5.024 0.988 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.724 -7.672 0.510 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.021 -7.752 0.915 1.00 0.00 H new ATOM 205 N GLU A 17 1.843 -7.275 3.415 1.00 0.00 N ATOM 206 CA GLU A 17 1.322 -7.715 4.698 1.00 0.00 C ATOM 207 C GLU A 17 1.302 -6.551 5.691 1.00 0.00 C ATOM 208 O GLU A 17 0.300 -6.326 6.368 1.00 0.00 O ATOM 209 CB GLU A 17 2.137 -8.889 5.246 1.00 0.00 C ATOM 210 CG GLU A 17 1.805 -10.183 4.500 1.00 0.00 C ATOM 211 CD GLU A 17 0.632 -10.910 5.161 1.00 0.00 C ATOM 212 OE1 GLU A 17 -0.496 -10.860 4.649 1.00 0.00 O ATOM 213 OE2 GLU A 17 0.926 -11.547 6.243 1.00 0.00 O ATOM 0 H GLU A 17 2.633 -7.818 3.066 1.00 0.00 H new ATOM 0 HA GLU A 17 0.298 -8.061 4.553 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.201 -8.673 5.151 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.931 -9.015 6.309 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.559 -9.956 3.463 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.679 -10.834 4.486 1.00 0.00 H new ATOM 219 N GLN A 18 2.419 -5.842 5.745 1.00 0.00 N ATOM 220 CA GLN A 18 2.542 -4.707 6.644 1.00 0.00 C ATOM 221 C GLN A 18 1.447 -3.678 6.352 1.00 0.00 C ATOM 222 O GLN A 18 0.650 -3.349 7.230 1.00 0.00 O ATOM 223 CB GLN A 18 3.931 -4.073 6.540 1.00 0.00 C ATOM 224 CG GLN A 18 4.853 -4.590 7.646 1.00 0.00 C ATOM 225 CD GLN A 18 6.107 -5.239 7.055 1.00 0.00 C ATOM 226 OE1 GLN A 18 6.300 -5.294 5.852 1.00 0.00 O ATOM 227 NE2 GLN A 18 6.944 -5.727 7.966 1.00 0.00 N ATOM 0 H GLN A 18 3.247 -6.031 5.181 1.00 0.00 H new ATOM 0 HA GLN A 18 2.417 -5.063 7.667 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.365 -4.297 5.565 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.846 -2.989 6.610 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.139 -3.767 8.300 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.319 -5.315 8.260 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.721 -5.647 8.958 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.809 -6.181 7.673 1.00 0.00 H new ATOM 234 N LEU A 19 1.443 -3.200 5.117 1.00 0.00 N ATOM 235 CA LEU A 19 0.459 -2.216 4.699 1.00 0.00 C ATOM 236 C LEU A 19 -0.946 -2.766 4.953 1.00 0.00 C ATOM 237 O LEU A 19 -1.819 -2.048 5.438 1.00 0.00 O ATOM 238 CB LEU A 19 0.703 -1.798 3.247 1.00 0.00 C ATOM 239 CG LEU A 19 -0.339 -0.858 2.636 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.427 0.450 3.425 1.00 0.00 C ATOM 241 CD2 LEU A 19 -0.054 -0.615 1.153 1.00 0.00 C ATOM 0 H LEU A 19 2.105 -3.476 4.392 1.00 0.00 H new ATOM 0 HA LEU A 19 0.556 -1.305 5.290 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.678 -1.315 3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.755 -2.698 2.634 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.315 -1.340 2.702 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.174 1.100 2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.712 0.235 4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.542 0.948 3.413 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.809 0.056 0.743 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.932 -0.164 1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.082 -1.564 0.617 1.00 0.00 H new ATOM 252 N ARG A 20 -1.120 -4.035 4.614 1.00 0.00 N ATOM 253 CA ARG A 20 -2.404 -4.689 4.800 1.00 0.00 C ATOM 254 C ARG A 20 -2.866 -4.550 6.252 1.00 0.00 C ATOM 255 O ARG A 20 -4.000 -4.149 6.510 1.00 0.00 O ATOM 256 CB ARG A 20 -2.323 -6.173 4.438 1.00 0.00 C ATOM 257 CG ARG A 20 -2.602 -6.391 2.949 1.00 0.00 C ATOM 258 CD ARG A 20 -3.500 -7.610 2.732 1.00 0.00 C ATOM 259 NE ARG A 20 -4.800 -7.187 2.165 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.600 -7.987 1.428 1.00 0.00 C ATOM 261 NH1 ARG A 20 -5.240 -9.261 1.164 1.00 0.00 N ATOM 262 NH2 ARG A 20 -6.740 -7.504 0.971 1.00 0.00 N ATOM 0 H ARG A 20 -0.394 -4.627 4.212 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.122 -4.204 4.139 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.334 -6.558 4.686 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.043 -6.736 5.033 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.079 -5.504 2.531 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.661 -6.528 2.415 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.013 -8.316 2.059 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.658 -8.129 3.678 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.111 -6.232 2.342 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.358 -9.626 1.522 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.850 -9.858 0.606 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.004 -6.540 1.176 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.357 -8.094 0.413 1.00 0.00 H new ATOM 272 N ALA A 21 -1.964 -4.888 7.161 1.00 0.00 N ATOM 273 CA ALA A 21 -2.265 -4.806 8.580 1.00 0.00 C ATOM 274 C ALA A 21 -2.351 -3.335 8.994 1.00 0.00 C ATOM 275 O ALA A 21 -3.270 -2.941 9.712 1.00 0.00 O ATOM 276 CB ALA A 21 -1.205 -5.573 9.373 1.00 0.00 C ATOM 0 H ALA A 21 -1.024 -5.219 6.943 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.229 -5.267 8.795 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.431 -5.511 10.437 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.204 -6.618 9.062 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.224 -5.137 9.185 1.00 0.00 H new ATOM 282 N LEU A 22 -1.382 -2.563 8.525 1.00 0.00 N ATOM 283 CA LEU A 22 -1.337 -1.145 8.837 1.00 0.00 C ATOM 284 C LEU A 22 -2.698 -0.516 8.529 1.00 0.00 C ATOM 285 O LEU A 22 -3.164 0.353 9.264 1.00 0.00 O ATOM 286 CB LEU A 22 -0.170 -0.473 8.111 1.00 0.00 C ATOM 287 CG LEU A 22 1.224 -0.767 8.667 1.00 0.00 C ATOM 288 CD1 LEU A 22 2.310 -0.185 7.760 1.00 0.00 C ATOM 289 CD2 LEU A 22 1.355 -0.272 10.109 1.00 0.00 C ATOM 0 H LEU A 22 -0.621 -2.893 7.931 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.149 -0.995 9.900 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.194 -0.779 7.065 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.328 0.605 8.132 1.00 0.00 H new ATOM 0 HG LEU A 22 1.364 -1.848 8.684 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.292 -0.408 8.178 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.230 -0.627 6.767 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.183 0.895 7.688 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.356 -0.494 10.480 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.186 0.804 10.141 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.617 -0.774 10.734 1.00 0.00 H new ATOM 300 N VAL A 23 -3.295 -0.979 7.441 1.00 0.00 N ATOM 301 CA VAL A 23 -4.593 -0.473 7.027 1.00 0.00 C ATOM 302 C VAL A 23 -5.613 -0.726 8.138 1.00 0.00 C ATOM 303 O VAL A 23 -6.143 0.217 8.726 1.00 0.00 O ATOM 304 CB VAL A 23 -4.997 -1.100 5.691 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.483 -0.873 5.406 1.00 0.00 C ATOM 306 CG2 VAL A 23 -4.131 -0.563 4.549 1.00 0.00 C ATOM 0 H VAL A 23 -2.904 -1.699 6.833 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.549 0.604 6.866 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.830 -2.175 5.761 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.744 -1.328 4.451 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.079 -1.326 6.199 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.686 0.197 5.365 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.439 -1.025 3.611 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.252 0.518 4.478 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.085 -0.799 4.744 1.00 0.00 H new ATOM 316 N ARG A 24 -5.858 -2.002 8.394 1.00 0.00 N ATOM 317 CA ARG A 24 -6.805 -2.391 9.425 1.00 0.00 C ATOM 318 C ARG A 24 -6.372 -1.832 10.782 1.00 0.00 C ATOM 319 O ARG A 24 -7.211 -1.516 11.624 1.00 0.00 O ATOM 320 CB ARG A 24 -6.920 -3.913 9.522 1.00 0.00 C ATOM 321 CG ARG A 24 -7.225 -4.528 8.155 1.00 0.00 C ATOM 322 CD ARG A 24 -7.573 -6.013 8.286 1.00 0.00 C ATOM 323 NE ARG A 24 -8.777 -6.177 9.131 1.00 0.00 N ATOM 324 CZ ARG A 24 -9.266 -7.371 9.527 1.00 0.00 C ATOM 325 NH1 ARG A 24 -8.656 -8.518 9.158 1.00 0.00 N ATOM 326 NH2 ARG A 24 -10.349 -7.401 10.281 1.00 0.00 N ATOM 0 H ARG A 24 -5.417 -2.781 7.905 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.778 -1.981 9.153 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.990 -4.327 9.912 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.708 -4.178 10.228 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.055 -3.996 7.690 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.363 -4.410 7.499 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.749 -6.442 7.300 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.734 -6.554 8.724 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.268 -5.335 9.433 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.819 -8.486 8.576 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.032 -9.416 9.462 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.803 -6.530 10.556 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.731 -8.295 10.589 1.00 0.00 H new ATOM 336 N GLN A 25 -5.062 -1.726 10.952 1.00 0.00 N ATOM 337 CA GLN A 25 -4.508 -1.210 12.192 1.00 0.00 C ATOM 338 C GLN A 25 -5.295 0.017 12.656 1.00 0.00 C ATOM 339 O GLN A 25 -5.956 -0.021 13.693 1.00 0.00 O ATOM 340 CB GLN A 25 -3.022 -0.880 12.033 1.00 0.00 C ATOM 341 CG GLN A 25 -2.258 -1.153 13.330 1.00 0.00 C ATOM 342 CD GLN A 25 -1.036 -2.036 13.071 1.00 0.00 C ATOM 343 OE1 GLN A 25 -1.142 -3.203 12.729 1.00 0.00 O ATOM 344 NE2 GLN A 25 0.127 -1.418 13.253 1.00 0.00 N ATOM 0 H GLN A 25 -4.369 -1.989 10.252 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.596 -1.983 12.955 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.598 -1.476 11.225 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.906 0.167 11.752 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.942 -0.210 13.775 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.917 -1.640 14.049 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.145 -0.439 13.540 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.001 -1.923 13.106 1.00 0.00 H new ATOM 351 N PHE A 26 -5.199 1.076 11.865 1.00 0.00 N ATOM 352 CA PHE A 26 -5.894 2.311 12.182 1.00 0.00 C ATOM 353 C PHE A 26 -6.954 2.631 11.125 1.00 0.00 C ATOM 354 O PHE A 26 -8.098 2.932 11.460 1.00 0.00 O ATOM 355 CB PHE A 26 -4.845 3.425 12.188 1.00 0.00 C ATOM 356 CG PHE A 26 -3.581 3.085 12.980 1.00 0.00 C ATOM 357 CD1 PHE A 26 -2.567 2.405 12.381 1.00 0.00 C ATOM 358 CD2 PHE A 26 -3.471 3.463 14.282 1.00 0.00 C ATOM 359 CE1 PHE A 26 -1.393 2.089 13.115 1.00 0.00 C ATOM 360 CE2 PHE A 26 -2.298 3.147 15.016 1.00 0.00 C ATOM 361 CZ PHE A 26 -1.283 2.467 14.417 1.00 0.00 C ATOM 0 H PHE A 26 -4.650 1.104 11.006 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.396 2.219 13.145 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.566 3.653 11.159 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.291 4.328 12.605 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.655 2.105 11.347 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.276 4.004 14.757 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.588 1.549 12.640 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.211 3.446 16.050 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.390 2.227 14.975 1.00 0.00 H new ATOM 370 N GLY A 27 -6.534 2.555 9.871 1.00 0.00 N ATOM 371 CA GLY A 27 -7.433 2.832 8.763 1.00 0.00 C ATOM 372 C GLY A 27 -6.662 3.359 7.551 1.00 0.00 C ATOM 373 O GLY A 27 -5.875 4.296 7.670 1.00 0.00 O ATOM 0 H GLY A 27 -5.584 2.306 9.597 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.970 1.924 8.490 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.180 3.564 9.070 1.00 0.00 H new ATOM 377 N GLN A 28 -6.915 2.732 6.411 1.00 0.00 N ATOM 378 CA GLN A 28 -6.255 3.126 5.178 1.00 0.00 C ATOM 379 C GLN A 28 -6.571 4.587 4.850 1.00 0.00 C ATOM 380 O GLN A 28 -5.812 5.245 4.140 1.00 0.00 O ATOM 381 CB GLN A 28 -6.657 2.206 4.023 1.00 0.00 C ATOM 382 CG GLN A 28 -8.157 1.906 4.057 1.00 0.00 C ATOM 383 CD GLN A 28 -8.779 2.058 2.667 1.00 0.00 C ATOM 384 OE1 GLN A 28 -9.012 3.152 2.180 1.00 0.00 O ATOM 385 NE2 GLN A 28 -9.032 0.903 2.059 1.00 0.00 N ATOM 0 H GLN A 28 -7.568 1.954 6.316 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.178 3.030 5.318 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.398 2.674 3.073 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.095 1.274 4.083 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.320 0.893 4.423 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.651 2.581 4.756 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -8.812 0.023 2.525 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -9.446 0.897 1.127 1.00 0.00 H new ATOM 392 N GLN A 29 -7.691 5.051 5.383 1.00 0.00 N ATOM 393 CA GLN A 29 -8.116 6.422 5.156 1.00 0.00 C ATOM 394 C GLN A 29 -6.930 7.377 5.307 1.00 0.00 C ATOM 395 O GLN A 29 -6.774 8.308 4.518 1.00 0.00 O ATOM 396 CB GLN A 29 -9.254 6.808 6.103 1.00 0.00 C ATOM 397 CG GLN A 29 -10.582 6.210 5.636 1.00 0.00 C ATOM 398 CD GLN A 29 -10.863 4.880 6.339 1.00 0.00 C ATOM 399 OE1 GLN A 29 -10.734 3.808 5.771 1.00 0.00 O ATOM 400 NE2 GLN A 29 -11.252 5.009 7.604 1.00 0.00 N ATOM 0 H GLN A 29 -8.318 4.502 5.972 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.494 6.500 4.137 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.028 6.459 7.110 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.338 7.894 6.153 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.392 6.911 5.839 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.556 6.057 4.557 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.340 5.937 8.019 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.463 4.180 8.160 1.00 0.00 H new ATOM 407 N ASP A 30 -6.124 7.113 6.325 1.00 0.00 N ATOM 408 CA ASP A 30 -4.957 7.938 6.589 1.00 0.00 C ATOM 409 C ASP A 30 -3.719 7.268 5.991 1.00 0.00 C ATOM 410 O ASP A 30 -3.008 6.539 6.681 1.00 0.00 O ATOM 411 CB ASP A 30 -4.727 8.100 8.093 1.00 0.00 C ATOM 412 CG ASP A 30 -5.993 8.328 8.921 1.00 0.00 C ATOM 413 OD1 ASP A 30 -6.632 9.387 8.832 1.00 0.00 O ATOM 414 OD2 ASP A 30 -6.323 7.349 9.693 1.00 0.00 O ATOM 0 H ASP A 30 -6.256 6.340 6.977 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.128 8.918 6.142 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.223 7.208 8.466 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.050 8.939 8.253 1.00 0.00 H new ATOM 419 N TRP A 31 -3.499 7.538 4.712 1.00 0.00 N ATOM 420 CA TRP A 31 -2.359 6.970 4.013 1.00 0.00 C ATOM 421 C TRP A 31 -1.125 7.803 4.366 1.00 0.00 C ATOM 422 O TRP A 31 -0.101 7.259 4.776 1.00 0.00 O ATOM 423 CB TRP A 31 -2.620 6.897 2.507 1.00 0.00 C ATOM 424 CG TRP A 31 -3.694 5.883 2.110 1.00 0.00 C ATOM 425 CD1 TRP A 31 -4.996 6.105 1.887 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.504 4.468 1.897 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.657 4.942 1.547 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.720 3.915 1.554 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.342 3.682 1.992 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -4.892 2.553 1.277 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.531 2.323 1.712 1.00 0.00 C ATOM 432 CH2 TRP A 31 -3.749 1.751 1.365 1.00 0.00 C ATOM 0 H TRP A 31 -4.091 8.142 4.142 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.187 5.941 4.329 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.918 7.884 2.152 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.690 6.643 1.999 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.469 7.073 1.964 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.650 4.853 1.331 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.380 4.094 2.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.855 2.144 1.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.670 1.674 1.770 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.813 0.692 1.164 1.00 0.00 H new ATOM 442 N LYS A 32 -1.263 9.110 4.194 1.00 0.00 N ATOM 443 CA LYS A 32 -0.172 10.023 4.489 1.00 0.00 C ATOM 444 C LYS A 32 0.538 9.566 5.765 1.00 0.00 C ATOM 445 O LYS A 32 1.752 9.720 5.893 1.00 0.00 O ATOM 446 CB LYS A 32 -0.682 11.464 4.552 1.00 0.00 C ATOM 447 CG LYS A 32 -0.475 12.178 3.215 1.00 0.00 C ATOM 448 CD LYS A 32 -1.579 13.208 2.966 1.00 0.00 C ATOM 449 CE LYS A 32 -1.128 14.608 3.387 1.00 0.00 C ATOM 450 NZ LYS A 32 -0.344 15.247 2.307 1.00 0.00 N ATOM 0 H LYS A 32 -2.114 9.558 3.854 1.00 0.00 H new ATOM 0 HA LYS A 32 0.567 10.005 3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.741 11.468 4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.160 12.004 5.342 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.496 12.672 3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.465 11.447 2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.847 13.211 1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.474 12.928 3.521 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.998 15.221 3.624 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.526 14.545 4.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.046 16.196 2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.496 14.670 2.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.930 15.324 1.452 1.00 0.00 H new ATOM 459 N PHE A 33 -0.248 9.013 6.677 1.00 0.00 N ATOM 460 CA PHE A 33 0.291 8.533 7.938 1.00 0.00 C ATOM 461 C PHE A 33 0.882 7.130 7.783 1.00 0.00 C ATOM 462 O PHE A 33 1.995 6.868 8.235 1.00 0.00 O ATOM 463 CB PHE A 33 -0.873 8.476 8.929 1.00 0.00 C ATOM 464 CG PHE A 33 -0.614 7.581 10.142 1.00 0.00 C ATOM 465 CD1 PHE A 33 0.557 7.684 10.826 1.00 0.00 C ATOM 466 CD2 PHE A 33 -1.555 6.682 10.537 1.00 0.00 C ATOM 467 CE1 PHE A 33 0.798 6.852 11.952 1.00 0.00 C ATOM 468 CE2 PHE A 33 -1.315 5.850 11.663 1.00 0.00 C ATOM 469 CZ PHE A 33 -0.143 5.953 12.346 1.00 0.00 C ATOM 0 H PHE A 33 -1.254 8.887 6.568 1.00 0.00 H new ATOM 0 HA PHE A 33 1.085 9.197 8.280 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.091 9.486 9.276 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.762 8.118 8.409 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.304 8.399 10.513 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.485 6.601 9.994 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.728 6.933 12.495 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.062 5.136 11.977 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.040 5.320 13.202 1.00 0.00 H new ATOM 478 N LEU A 34 0.110 6.265 7.141 1.00 0.00 N ATOM 479 CA LEU A 34 0.543 4.896 6.920 1.00 0.00 C ATOM 480 C LEU A 34 1.917 4.902 6.246 1.00 0.00 C ATOM 481 O LEU A 34 2.849 4.256 6.721 1.00 0.00 O ATOM 482 CB LEU A 34 -0.520 4.116 6.144 1.00 0.00 C ATOM 483 CG LEU A 34 -1.788 3.756 6.921 1.00 0.00 C ATOM 484 CD1 LEU A 34 -2.893 3.280 5.976 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.487 2.728 8.014 1.00 0.00 C ATOM 0 H LEU A 34 -0.813 6.486 6.767 1.00 0.00 H new ATOM 0 HA LEU A 34 0.657 4.375 7.870 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.807 4.702 5.271 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.069 3.194 5.776 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.153 4.656 7.416 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.783 3.030 6.553 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.131 4.072 5.266 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.553 2.398 5.434 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.405 2.489 8.552 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.086 1.822 7.561 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.756 3.140 8.710 1.00 0.00 H new ATOM 496 N ALA A 35 1.998 5.640 5.148 1.00 0.00 N ATOM 497 CA ALA A 35 3.241 5.739 4.403 1.00 0.00 C ATOM 498 C ALA A 35 4.395 5.993 5.376 1.00 0.00 C ATOM 499 O ALA A 35 5.518 5.550 5.141 1.00 0.00 O ATOM 500 CB ALA A 35 3.117 6.839 3.347 1.00 0.00 C ATOM 0 H ALA A 35 1.223 6.175 4.757 1.00 0.00 H new ATOM 0 HA ALA A 35 3.450 4.806 3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.050 6.913 2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.303 6.597 2.664 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.910 7.791 3.836 1.00 0.00 H new ATOM 506 N SER A 36 4.077 6.704 6.448 1.00 0.00 N ATOM 507 CA SER A 36 5.073 7.022 7.457 1.00 0.00 C ATOM 508 C SER A 36 5.805 5.750 7.889 1.00 0.00 C ATOM 509 O SER A 36 7.026 5.752 8.038 1.00 0.00 O ATOM 510 CB SER A 36 4.432 7.702 8.668 1.00 0.00 C ATOM 511 OG SER A 36 5.375 8.473 9.409 1.00 0.00 O ATOM 0 H SER A 36 3.144 7.069 6.640 1.00 0.00 H new ATOM 0 HA SER A 36 5.791 7.717 7.022 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.619 8.347 8.334 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.992 6.946 9.318 1.00 0.00 H new ATOM 0 HG SER A 36 4.927 8.892 10.173 1.00 0.00 H new ATOM 516 N HIS A 37 5.028 4.693 8.077 1.00 0.00 N ATOM 517 CA HIS A 37 5.587 3.417 8.488 1.00 0.00 C ATOM 518 C HIS A 37 6.666 2.984 7.493 1.00 0.00 C ATOM 519 O HIS A 37 7.646 2.345 7.872 1.00 0.00 O ATOM 520 CB HIS A 37 4.485 2.370 8.660 1.00 0.00 C ATOM 521 CG HIS A 37 4.354 1.841 10.068 1.00 0.00 C ATOM 522 ND1 HIS A 37 5.093 0.770 10.538 1.00 0.00 N ATOM 523 CD2 HIS A 37 3.563 2.247 11.102 1.00 0.00 C ATOM 524 CE1 HIS A 37 4.754 0.550 11.800 1.00 0.00 C ATOM 525 NE2 HIS A 37 3.805 1.465 12.147 1.00 0.00 N ATOM 0 H HIS A 37 4.016 4.695 7.952 1.00 0.00 H new ATOM 0 HA HIS A 37 6.062 3.523 9.463 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.533 2.806 8.357 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.682 1.536 7.986 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.859 3.066 11.075 1.00 0.00 H new ATOM 0 HE1 HIS A 37 5.159 -0.219 12.441 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.355 1.537 13.059 1.00 0.00 H new ATOM 532 N PHE A 38 6.448 3.350 6.238 1.00 0.00 N ATOM 533 CA PHE A 38 7.389 3.007 5.185 1.00 0.00 C ATOM 534 C PHE A 38 8.202 4.231 4.757 1.00 0.00 C ATOM 535 O PHE A 38 7.694 5.103 4.053 1.00 0.00 O ATOM 536 CB PHE A 38 6.566 2.514 3.993 1.00 0.00 C ATOM 537 CG PHE A 38 5.665 1.320 4.311 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.198 0.073 4.415 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.329 1.505 4.491 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.361 -1.035 4.710 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.492 0.396 4.787 1.00 0.00 C ATOM 542 CZ PHE A 38 4.026 -0.850 4.890 1.00 0.00 C ATOM 0 H PHE A 38 5.634 3.880 5.927 1.00 0.00 H new ATOM 0 HA PHE A 38 8.085 2.247 5.541 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.949 3.334 3.626 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.244 2.239 3.185 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.258 -0.074 4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.905 2.495 4.409 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.785 -2.025 4.791 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.432 0.543 4.930 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.390 -1.693 5.115 1.00 0.00 H new ATOM 551 N PRO A 39 9.483 4.258 5.211 1.00 0.00 N ATOM 552 CA PRO A 39 10.371 5.360 4.883 1.00 0.00 C ATOM 553 C PRO A 39 10.851 5.264 3.433 1.00 0.00 C ATOM 554 O PRO A 39 11.315 6.250 2.862 1.00 0.00 O ATOM 555 CB PRO A 39 11.505 5.266 5.891 1.00 0.00 C ATOM 556 CG PRO A 39 11.453 3.852 6.445 1.00 0.00 C ATOM 557 CD PRO A 39 10.118 3.243 6.047 1.00 0.00 C ATOM 0 HA PRO A 39 9.878 6.330 4.947 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.466 5.465 5.417 1.00 0.00 H new ATOM 0 HB3 PRO A 39 11.383 6.002 6.686 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.277 3.257 6.050 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.559 3.863 7.530 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.255 2.310 5.501 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.510 3.014 6.922 1.00 0.00 H new ATOM 562 N ASN A 40 10.722 4.068 2.878 1.00 0.00 N ATOM 563 CA ASN A 40 11.137 3.830 1.506 1.00 0.00 C ATOM 564 C ASN A 40 9.949 4.068 0.571 1.00 0.00 C ATOM 565 O ASN A 40 10.128 4.492 -0.570 1.00 0.00 O ATOM 566 CB ASN A 40 11.608 2.387 1.315 1.00 0.00 C ATOM 567 CG ASN A 40 13.105 2.336 1.002 1.00 0.00 C ATOM 568 OD1 ASN A 40 13.942 2.170 1.873 1.00 0.00 O ATOM 569 ND2 ASN A 40 13.393 2.488 -0.288 1.00 0.00 N ATOM 0 H ASN A 40 10.336 3.253 3.354 1.00 0.00 H new ATOM 0 HA ASN A 40 11.958 4.510 1.279 1.00 0.00 H new ATOM 0 HB2 ASN A 40 11.402 1.811 2.217 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.047 1.922 0.504 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.364 2.469 -0.599 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.643 2.623 -0.966 1.00 0.00 H new ATOM 575 N ARG A 41 8.763 3.784 1.089 1.00 0.00 N ATOM 576 CA ARG A 41 7.547 3.961 0.314 1.00 0.00 C ATOM 577 C ARG A 41 6.931 5.333 0.599 1.00 0.00 C ATOM 578 O ARG A 41 7.549 6.170 1.255 1.00 0.00 O ATOM 579 CB ARG A 41 6.523 2.872 0.640 1.00 0.00 C ATOM 580 CG ARG A 41 7.125 1.479 0.450 1.00 0.00 C ATOM 581 CD ARG A 41 7.169 1.098 -1.031 1.00 0.00 C ATOM 582 NE ARG A 41 8.221 0.083 -1.261 1.00 0.00 N ATOM 583 CZ ARG A 41 9.509 0.378 -1.540 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.914 1.663 -1.625 1.00 0.00 N ATOM 585 NH2 ARG A 41 10.365 -0.608 -1.728 1.00 0.00 N ATOM 0 H ARG A 41 8.618 3.433 2.036 1.00 0.00 H new ATOM 0 HA ARG A 41 7.812 3.890 -0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.180 2.987 1.668 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.649 2.985 -0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.132 1.455 0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.535 0.746 1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.201 0.707 -1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.367 1.982 -1.637 1.00 0.00 H new ATOM 0 HE ARG A 41 7.957 -0.901 -1.205 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.245 2.419 -1.478 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.889 1.878 -1.836 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.050 -1.576 -1.662 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.341 -0.402 -1.940 1.00 0.00 H new ATOM 595 N THR A 42 5.722 5.520 0.091 1.00 0.00 N ATOM 596 CA THR A 42 5.016 6.775 0.283 1.00 0.00 C ATOM 597 C THR A 42 3.504 6.549 0.240 1.00 0.00 C ATOM 598 O THR A 42 3.046 5.429 0.018 1.00 0.00 O ATOM 599 CB THR A 42 5.513 7.763 -0.774 1.00 0.00 C ATOM 600 OG1 THR A 42 5.033 9.027 -0.322 1.00 0.00 O ATOM 601 CG2 THR A 42 4.827 7.567 -2.128 1.00 0.00 C ATOM 0 H THR A 42 5.213 4.823 -0.453 1.00 0.00 H new ATOM 0 HA THR A 42 5.221 7.198 1.266 1.00 0.00 H new ATOM 0 HB THR A 42 6.591 7.654 -0.894 1.00 0.00 H new ATOM 0 HG1 THR A 42 5.312 9.726 -0.949 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.216 8.293 -2.842 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.023 6.559 -2.493 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.752 7.709 -2.015 1.00 0.00 H new ATOM 609 N ASP A 43 2.769 7.630 0.456 1.00 0.00 N ATOM 610 CA ASP A 43 1.318 7.564 0.445 1.00 0.00 C ATOM 611 C ASP A 43 0.844 7.091 -0.931 1.00 0.00 C ATOM 612 O ASP A 43 0.056 6.152 -1.031 1.00 0.00 O ATOM 613 CB ASP A 43 0.701 8.938 0.711 1.00 0.00 C ATOM 614 CG ASP A 43 1.257 10.074 -0.150 1.00 0.00 C ATOM 615 OD1 ASP A 43 2.458 10.379 -0.107 1.00 0.00 O ATOM 616 OD2 ASP A 43 0.389 10.665 -0.900 1.00 0.00 O ATOM 0 H ASP A 43 3.152 8.557 0.640 1.00 0.00 H new ATOM 0 HA ASP A 43 1.006 6.872 1.227 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.375 8.874 0.550 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.852 9.190 1.761 1.00 0.00 H new ATOM 621 N GLN A 44 1.344 7.764 -1.957 1.00 0.00 N ATOM 622 CA GLN A 44 0.982 7.425 -3.322 1.00 0.00 C ATOM 623 C GLN A 44 1.284 5.952 -3.602 1.00 0.00 C ATOM 624 O GLN A 44 0.373 5.162 -3.846 1.00 0.00 O ATOM 625 CB GLN A 44 1.702 8.332 -4.322 1.00 0.00 C ATOM 626 CG GLN A 44 0.722 8.906 -5.347 1.00 0.00 C ATOM 627 CD GLN A 44 0.654 8.024 -6.596 1.00 0.00 C ATOM 628 OE1 GLN A 44 1.397 7.069 -6.753 1.00 0.00 O ATOM 629 NE2 GLN A 44 -0.275 8.396 -7.471 1.00 0.00 N ATOM 0 H GLN A 44 1.997 8.543 -1.870 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.089 7.585 -3.443 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.196 9.146 -3.790 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.481 7.768 -4.835 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.269 8.988 -4.901 1.00 0.00 H new ATOM 0 HG3 GLN A 44 1.031 9.914 -5.626 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.863 9.206 -7.277 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.399 7.871 -8.337 1.00 0.00 H new ATOM 636 N GLN A 45 2.568 5.625 -3.556 1.00 0.00 N ATOM 637 CA GLN A 45 3.002 4.260 -3.801 1.00 0.00 C ATOM 638 C GLN A 45 2.158 3.280 -2.984 1.00 0.00 C ATOM 639 O GLN A 45 1.739 2.242 -3.493 1.00 0.00 O ATOM 640 CB GLN A 45 4.491 4.094 -3.489 1.00 0.00 C ATOM 641 CG GLN A 45 5.352 4.822 -4.523 1.00 0.00 C ATOM 642 CD GLN A 45 5.049 4.322 -5.937 1.00 0.00 C ATOM 643 OE1 GLN A 45 5.183 3.151 -6.251 1.00 0.00 O ATOM 644 NE2 GLN A 45 4.636 5.273 -6.770 1.00 0.00 N ATOM 0 H GLN A 45 3.321 6.282 -3.353 1.00 0.00 H new ATOM 0 HA GLN A 45 2.859 4.038 -4.859 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.703 4.484 -2.494 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.748 3.035 -3.477 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.167 5.895 -4.465 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.407 4.668 -4.297 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.546 6.235 -6.442 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.410 5.041 -7.737 1.00 0.00 H new ATOM 651 N CYS A 46 1.934 3.644 -1.730 1.00 0.00 N ATOM 652 CA CYS A 46 1.147 2.810 -0.837 1.00 0.00 C ATOM 653 C CYS A 46 -0.269 2.699 -1.407 1.00 0.00 C ATOM 654 O CYS A 46 -0.666 1.639 -1.888 1.00 0.00 O ATOM 655 CB CYS A 46 1.146 3.355 0.592 1.00 0.00 C ATOM 656 SG CYS A 46 2.693 2.880 1.445 1.00 0.00 S ATOM 0 H CYS A 46 2.284 4.506 -1.311 1.00 0.00 H new ATOM 0 HA CYS A 46 1.592 1.817 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.049 4.441 0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.286 2.966 1.138 1.00 0.00 H new ATOM 0 HG CYS A 46 3.622 3.747 1.173 1.00 0.00 H new ATOM 661 N GLN A 47 -0.991 3.807 -1.334 1.00 0.00 N ATOM 662 CA GLN A 47 -2.353 3.847 -1.836 1.00 0.00 C ATOM 663 C GLN A 47 -2.436 3.163 -3.202 1.00 0.00 C ATOM 664 O GLN A 47 -3.315 2.335 -3.433 1.00 0.00 O ATOM 665 CB GLN A 47 -2.868 5.286 -1.912 1.00 0.00 C ATOM 666 CG GLN A 47 -4.386 5.317 -2.101 1.00 0.00 C ATOM 667 CD GLN A 47 -5.046 6.249 -1.084 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.399 7.035 -0.411 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.368 6.120 -1.009 1.00 0.00 N ATOM 0 H GLN A 47 -0.658 4.684 -0.934 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.991 3.304 -1.140 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.601 5.820 -1.000 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.384 5.806 -2.739 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.623 5.649 -3.112 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.790 4.310 -1.993 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.849 5.442 -1.601 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.901 6.699 -0.360 1.00 0.00 H new ATOM 676 N TYR A 48 -1.508 3.534 -4.071 1.00 0.00 N ATOM 677 CA TYR A 48 -1.464 2.967 -5.408 1.00 0.00 C ATOM 678 C TYR A 48 -1.331 1.444 -5.353 1.00 0.00 C ATOM 679 O TYR A 48 -2.229 0.722 -5.785 1.00 0.00 O ATOM 680 CB TYR A 48 -0.218 3.552 -6.075 1.00 0.00 C ATOM 681 CG TYR A 48 0.052 3.006 -7.478 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.686 1.791 -7.636 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.340 3.730 -8.587 1.00 0.00 C ATOM 684 CE1 TYR A 48 0.940 1.277 -8.957 1.00 0.00 C ATOM 685 CE2 TYR A 48 -0.086 3.216 -9.908 1.00 0.00 C ATOM 686 CZ TYR A 48 0.541 2.015 -10.028 1.00 0.00 C ATOM 687 OH TYR A 48 0.781 1.530 -11.276 1.00 0.00 O ATOM 0 H TYR A 48 -0.780 4.221 -3.875 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.378 3.201 -5.954 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.324 4.635 -6.132 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.648 3.349 -5.445 1.00 0.00 H new ATOM 0 HD1 TYR A 48 0.992 1.225 -6.769 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.837 4.681 -8.464 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.436 0.327 -9.094 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.387 3.772 -10.784 1.00 0.00 H new ATOM 0 HH TYR A 48 1.371 2.146 -11.759 1.00 0.00 H new ATOM 696 N ARG A 49 -0.203 0.999 -4.818 1.00 0.00 N ATOM 697 CA ARG A 49 0.060 -0.425 -4.701 1.00 0.00 C ATOM 698 C ARG A 49 -1.138 -1.135 -4.067 1.00 0.00 C ATOM 699 O ARG A 49 -1.369 -2.317 -4.321 1.00 0.00 O ATOM 700 CB ARG A 49 1.306 -0.687 -3.854 1.00 0.00 C ATOM 701 CG ARG A 49 1.489 -2.184 -3.595 1.00 0.00 C ATOM 702 CD ARG A 49 2.003 -2.898 -4.847 1.00 0.00 C ATOM 703 NE ARG A 49 1.929 -4.364 -4.659 1.00 0.00 N ATOM 704 CZ ARG A 49 2.724 -5.250 -5.297 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.660 -4.824 -6.172 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.571 -6.538 -5.054 1.00 0.00 N ATOM 0 H ARG A 49 0.539 1.600 -4.461 1.00 0.00 H new ATOM 0 HA ARG A 49 0.229 -0.815 -5.705 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.185 -0.292 -4.363 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.223 -0.158 -2.905 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.191 -2.332 -2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.540 -2.622 -3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.410 -2.604 -5.713 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.032 -2.600 -5.049 1.00 0.00 H new ATOM 0 HE ARG A 49 1.234 -4.728 -4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.771 -3.827 -6.355 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.257 -5.500 -6.650 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.860 -6.851 -4.393 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.163 -7.220 -5.528 1.00 0.00 H new ATOM 716 N TRP A 50 -1.869 -0.385 -3.256 1.00 0.00 N ATOM 717 CA TRP A 50 -3.037 -0.928 -2.584 1.00 0.00 C ATOM 718 C TRP A 50 -4.194 -0.943 -3.585 1.00 0.00 C ATOM 719 O TRP A 50 -4.720 -2.005 -3.915 1.00 0.00 O ATOM 720 CB TRP A 50 -3.356 -0.137 -1.314 1.00 0.00 C ATOM 721 CG TRP A 50 -4.764 -0.381 -0.766 1.00 0.00 C ATOM 722 CD1 TRP A 50 -5.926 0.088 -1.239 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.111 -1.179 0.386 1.00 0.00 C ATOM 724 NE1 TRP A 50 -6.994 -0.347 -0.480 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.482 -1.141 0.540 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.295 -1.907 1.268 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.157 -1.813 1.567 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -4.984 -2.573 2.289 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.364 -2.545 2.458 1.00 0.00 C ATOM 0 H TRP A 50 -1.675 0.595 -3.049 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.851 -1.949 -2.252 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.628 -0.395 -0.545 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.237 0.927 -1.521 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -6.016 0.726 -2.105 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -7.977 -0.127 -0.638 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.221 -1.950 1.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.232 -1.769 1.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.403 -3.149 2.994 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -6.822 -3.086 3.273 1.00 0.00 H new ATOM 739 N LEU A 51 -4.555 0.247 -4.042 1.00 0.00 N ATOM 740 CA LEU A 51 -5.640 0.384 -4.999 1.00 0.00 C ATOM 741 C LEU A 51 -5.276 -0.360 -6.286 1.00 0.00 C ATOM 742 O LEU A 51 -6.111 -0.513 -7.176 1.00 0.00 O ATOM 743 CB LEU A 51 -5.980 1.859 -5.216 1.00 0.00 C ATOM 744 CG LEU A 51 -6.822 2.522 -4.124 1.00 0.00 C ATOM 745 CD1 LEU A 51 -6.965 4.024 -4.378 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.180 1.832 -3.985 1.00 0.00 C ATOM 0 H LEU A 51 -4.115 1.125 -3.767 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.550 -0.075 -4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.048 2.415 -5.316 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.511 1.953 -6.163 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.302 2.405 -3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.568 4.471 -3.587 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.978 4.487 -4.388 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.451 4.186 -5.340 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.759 2.322 -3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.719 1.897 -4.930 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.031 0.784 -3.724 1.00 0.00 H new ATOM 757 N ARG A 52 -4.028 -0.802 -6.343 1.00 0.00 N ATOM 758 CA ARG A 52 -3.543 -1.525 -7.506 1.00 0.00 C ATOM 759 C ARG A 52 -3.464 -3.023 -7.204 1.00 0.00 C ATOM 760 O ARG A 52 -3.915 -3.845 -8.000 1.00 0.00 O ATOM 761 CB ARG A 52 -2.161 -1.024 -7.930 1.00 0.00 C ATOM 762 CG ARG A 52 -2.262 0.329 -8.638 1.00 0.00 C ATOM 763 CD ARG A 52 -3.319 0.291 -9.744 1.00 0.00 C ATOM 764 NE ARG A 52 -3.020 1.319 -10.765 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.539 1.321 -12.012 1.00 0.00 C ATOM 766 NH1 ARG A 52 -4.389 0.347 -12.401 1.00 0.00 N ATOM 767 NH2 ARG A 52 -3.202 2.289 -12.844 1.00 0.00 N ATOM 0 H ARG A 52 -3.338 -0.673 -5.603 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.245 -1.351 -8.321 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.519 -0.933 -7.054 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.694 -1.752 -8.594 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.515 1.104 -7.915 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.294 0.594 -9.064 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.339 -0.696 -10.205 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.308 0.465 -9.320 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.382 2.073 -10.511 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.643 -0.397 -11.752 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -4.777 0.355 -13.344 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.559 3.021 -12.542 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.585 2.305 -13.789 1.00 0.00 H new ATOM 777 N VAL A 53 -2.887 -3.332 -6.052 1.00 0.00 N ATOM 778 CA VAL A 53 -2.743 -4.717 -5.635 1.00 0.00 C ATOM 779 C VAL A 53 -3.694 -4.996 -4.470 1.00 0.00 C ATOM 780 O VAL A 53 -4.590 -5.832 -4.582 1.00 0.00 O ATOM 781 CB VAL A 53 -1.280 -5.012 -5.296 1.00 0.00 C ATOM 782 CG1 VAL A 53 -1.096 -6.476 -4.891 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.362 -4.647 -6.465 1.00 0.00 C ATOM 0 H VAL A 53 -2.514 -2.647 -5.394 1.00 0.00 H new ATOM 0 HA VAL A 53 -3.017 -5.391 -6.447 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.001 -4.391 -4.445 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -0.048 -6.659 -4.655 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.708 -6.691 -4.015 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.401 -7.122 -5.714 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.672 -4.866 -6.198 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.642 -5.230 -7.343 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.462 -3.585 -6.688 1.00 0.00 H new ATOM 793 N LEU A 54 -3.468 -4.280 -3.378 1.00 0.00 N ATOM 794 CA LEU A 54 -4.294 -4.440 -2.194 1.00 0.00 C ATOM 795 C LEU A 54 -5.656 -3.786 -2.435 1.00 0.00 C ATOM 796 O LEU A 54 -5.984 -2.778 -1.810 1.00 0.00 O ATOM 797 CB LEU A 54 -3.566 -3.908 -0.957 1.00 0.00 C ATOM 798 CG LEU A 54 -2.047 -4.088 -0.944 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.450 -3.613 0.382 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.663 -5.534 -1.261 1.00 0.00 C ATOM 0 H LEU A 54 -2.724 -3.588 -3.289 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.478 -5.496 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.787 -2.845 -0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.978 -4.402 -0.077 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.622 -3.463 -1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.369 -3.752 0.365 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.678 -2.557 0.526 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.877 -4.191 1.201 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.578 -5.634 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.100 -6.198 -0.515 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.038 -5.802 -2.249 1.00 0.00 H new ATOM 811 N SER A 55 -6.412 -4.386 -3.342 1.00 0.00 N ATOM 812 CA SER A 55 -7.731 -3.874 -3.673 1.00 0.00 C ATOM 813 C SER A 55 -8.499 -4.904 -4.503 1.00 0.00 C ATOM 814 O SER A 55 -8.170 -5.141 -5.665 1.00 0.00 O ATOM 815 CB SER A 55 -7.633 -2.548 -4.431 1.00 0.00 C ATOM 816 OG SER A 55 -8.903 -2.110 -4.906 1.00 0.00 O ATOM 0 H SER A 55 -6.137 -5.222 -3.858 1.00 0.00 H new ATOM 0 HA SER A 55 -8.270 -3.691 -2.743 1.00 0.00 H new ATOM 0 HB2 SER A 55 -7.208 -1.787 -3.777 1.00 0.00 H new ATOM 0 HB3 SER A 55 -6.950 -2.661 -5.273 1.00 0.00 H new ATOM 0 HG SER A 55 -8.799 -1.260 -5.383 1.00 0.00 H new ATOM 821 N GLY A 56 -9.508 -5.490 -3.875 1.00 0.00 N ATOM 822 CA GLY A 56 -10.325 -6.490 -4.541 1.00 0.00 C ATOM 823 C GLY A 56 -10.420 -7.767 -3.704 1.00 0.00 C ATOM 824 O GLY A 56 -9.734 -7.903 -2.693 1.00 0.00 O ATOM 0 H GLY A 56 -9.778 -5.291 -2.912 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -11.324 -6.091 -4.716 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.899 -6.722 -5.517 1.00 0.00 H new ATOM 828 N PRO A 57 -11.300 -8.695 -4.169 1.00 0.00 N ATOM 829 CA PRO A 57 -11.493 -9.956 -3.474 1.00 0.00 C ATOM 830 C PRO A 57 -10.315 -10.902 -3.716 1.00 0.00 C ATOM 831 O PRO A 57 -9.857 -11.577 -2.795 1.00 0.00 O ATOM 832 CB PRO A 57 -12.809 -10.500 -4.005 1.00 0.00 C ATOM 833 CG PRO A 57 -13.071 -9.760 -5.307 1.00 0.00 C ATOM 834 CD PRO A 57 -12.130 -8.568 -5.363 1.00 0.00 C ATOM 0 HA PRO A 57 -11.533 -9.837 -2.391 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -12.748 -11.575 -4.172 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -13.616 -10.334 -3.292 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -12.905 -10.418 -6.160 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -14.109 -9.430 -5.356 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -11.525 -8.583 -6.269 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -12.681 -7.628 -5.364 1.00 0.00 H new ATOM 839 N SER A 58 -9.856 -10.919 -4.959 1.00 0.00 N ATOM 840 CA SER A 58 -8.740 -11.770 -5.333 1.00 0.00 C ATOM 841 C SER A 58 -7.557 -10.912 -5.787 1.00 0.00 C ATOM 842 O SER A 58 -7.617 -10.270 -6.834 1.00 0.00 O ATOM 843 CB SER A 58 -9.140 -12.749 -6.438 1.00 0.00 C ATOM 844 OG SER A 58 -8.677 -14.071 -6.175 1.00 0.00 O ATOM 0 H SER A 58 -10.237 -10.357 -5.720 1.00 0.00 H new ATOM 0 HA SER A 58 -8.445 -12.351 -4.459 1.00 0.00 H new ATOM 0 HB2 SER A 58 -10.225 -12.758 -6.538 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.735 -12.406 -7.390 1.00 0.00 H new ATOM 0 HG SER A 58 -8.954 -14.666 -6.903 1.00 0.00 H new ATOM 849 N SER A 59 -6.509 -10.929 -4.976 1.00 0.00 N ATOM 850 CA SER A 59 -5.314 -10.161 -5.280 1.00 0.00 C ATOM 851 C SER A 59 -4.726 -10.617 -6.617 1.00 0.00 C ATOM 852 O SER A 59 -4.379 -11.786 -6.780 1.00 0.00 O ATOM 853 CB SER A 59 -4.273 -10.298 -4.168 1.00 0.00 C ATOM 854 OG SER A 59 -3.375 -9.192 -4.139 1.00 0.00 O ATOM 0 H SER A 59 -6.463 -11.463 -4.108 1.00 0.00 H new ATOM 0 HA SER A 59 -5.592 -9.110 -5.352 1.00 0.00 H new ATOM 0 HB2 SER A 59 -4.779 -10.380 -3.206 1.00 0.00 H new ATOM 0 HB3 SER A 59 -3.709 -11.220 -4.311 1.00 0.00 H new ATOM 0 HG SER A 59 -2.727 -9.316 -3.415 1.00 0.00 H new ATOM 859 N GLY A 60 -4.633 -9.671 -7.540 1.00 0.00 N ATOM 860 CA GLY A 60 -4.092 -9.960 -8.857 1.00 0.00 C ATOM 861 C GLY A 60 -2.933 -9.020 -9.193 1.00 0.00 C ATOM 862 O GLY A 60 -1.800 -9.465 -9.369 1.00 0.00 O ATOM 0 H GLY A 60 -4.923 -8.703 -7.402 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -3.749 -10.994 -8.894 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -4.877 -9.858 -9.607 1.00 0.00 H new TER 866 GLY A 60