USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 465 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 34 GLN : amide:sc= -4.5! C(o=-3.9!,f=-10!) USER MOD Set 1.2: A 57 THR OG1 : rot 10:sc= 0.652 USER MOD Single : A 1 LYS N :NH3+ 147:sc= -0.0306 (180deg=-0.622) USER MOD Single : A 1 LYS NZ :NH3+ -118:sc= 0.667 (180deg=-3.43!) USER MOD Single : A 4 TYR OH : rot 106:sc= 0.855 USER MOD Single : A 7 LYS NZ :NH3+ -124:sc= -0.0243 (180deg=-0.356) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.442 USER MOD Single : A 13 LYS NZ :NH3+ -145:sc= -0.299 (180deg=-1.8!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.93! C(o=-1.9!,f=-7!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0545 F(o=-1.1,f=-0.054) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -3.71! C(o=-3.7!,f=-12!) USER MOD Single : A 37 SER OG : rot 85:sc= 1.12 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -56:sc= 0.725 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -170:sc= -0.341 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.105 K(o=-0.11,f=-1.8!) USER MOD Single : A 63 LYS NZ :NH3+ 172:sc= 0.0704 (180deg=0.056) USER MOD Single : A 64 SER OG : rot 67:sc= 0.976 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.620 9.398 6.984 1.00 0.00 N ATOM 2 CA LYS A 1 1.092 8.391 7.948 1.00 0.00 C ATOM 3 C LYS A 1 1.163 6.999 7.325 1.00 0.00 C ATOM 4 O LYS A 1 1.412 6.848 6.145 1.00 0.00 O ATOM 5 CB LYS A 1 -0.365 8.717 8.287 1.00 0.00 C ATOM 6 CG LYS A 1 -1.167 8.872 6.992 1.00 0.00 C ATOM 7 CD LYS A 1 -2.653 9.018 7.325 1.00 0.00 C ATOM 8 CE LYS A 1 -3.335 7.651 7.234 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.777 7.788 7.587 1.00 0.00 N ATOM 0 H1 LYS A 1 1.108 10.295 7.104 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.633 9.551 7.162 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.487 9.051 6.012 1.00 0.00 H new ATOM 0 HA LYS A 1 1.693 8.416 8.857 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.793 7.924 8.900 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.417 9.635 8.872 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.820 9.745 6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.011 8.005 6.349 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.773 9.430 8.327 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.124 9.718 6.634 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.233 7.249 6.226 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.850 6.946 7.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.983 7.219 8.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.994 8.787 7.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.362 7.454 6.794 1.00 0.00 H new ATOM 25 N GLU A 2 0.943 5.981 8.107 1.00 0.00 N ATOM 26 CA GLU A 2 0.992 4.598 7.562 1.00 0.00 C ATOM 27 C GLU A 2 -0.273 4.333 6.744 1.00 0.00 C ATOM 28 O GLU A 2 -1.311 4.919 6.986 1.00 0.00 O ATOM 29 CB GLU A 2 1.076 3.602 8.722 1.00 0.00 C ATOM 30 CG GLU A 2 2.373 3.840 9.501 1.00 0.00 C ATOM 31 CD GLU A 2 2.334 3.062 10.818 1.00 0.00 C ATOM 32 OE1 GLU A 2 2.526 1.857 10.778 1.00 0.00 O ATOM 33 OE2 GLU A 2 2.114 3.683 11.845 1.00 0.00 O ATOM 0 H GLU A 2 0.731 6.048 9.102 1.00 0.00 H new ATOM 0 HA GLU A 2 1.867 4.483 6.922 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.216 3.720 9.381 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.049 2.581 8.342 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.229 3.523 8.906 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.499 4.904 9.700 1.00 0.00 H new ATOM 40 N GLY A 3 -0.202 3.463 5.774 1.00 0.00 N ATOM 41 CA GLY A 3 -1.409 3.177 4.948 1.00 0.00 C ATOM 42 C GLY A 3 -1.286 1.790 4.308 1.00 0.00 C ATOM 43 O GLY A 3 -0.230 1.188 4.306 1.00 0.00 O ATOM 0 H GLY A 3 0.636 2.940 5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.304 3.223 5.568 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.519 3.936 4.174 1.00 0.00 H new ATOM 47 N TYR A 4 -2.361 1.282 3.765 1.00 0.00 N ATOM 48 CA TYR A 4 -2.315 -0.067 3.124 1.00 0.00 C ATOM 49 C TYR A 4 -2.508 0.076 1.615 1.00 0.00 C ATOM 50 O TYR A 4 -3.517 0.578 1.162 1.00 0.00 O ATOM 51 CB TYR A 4 -3.453 -0.932 3.673 1.00 0.00 C ATOM 52 CG TYR A 4 -2.972 -1.747 4.848 1.00 0.00 C ATOM 53 CD1 TYR A 4 -2.311 -2.962 4.636 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.201 -1.293 6.150 1.00 0.00 C ATOM 55 CE1 TYR A 4 -1.880 -3.725 5.729 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.768 -2.051 7.242 1.00 0.00 C ATOM 57 CZ TYR A 4 -2.108 -3.269 7.033 1.00 0.00 C ATOM 58 OH TYR A 4 -1.685 -4.023 8.111 1.00 0.00 O ATOM 0 H TYR A 4 -3.270 1.743 3.737 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.351 -0.529 3.338 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.286 -0.298 3.978 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.826 -1.594 2.891 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.133 -3.312 3.630 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.713 -0.356 6.313 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.372 -4.664 5.566 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.942 -1.697 8.247 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.895 -3.605 8.513 1.00 0.00 H new ATOM 68 N LEU A 5 -1.574 -0.378 0.825 1.00 0.00 N ATOM 69 CA LEU A 5 -1.759 -0.269 -0.652 1.00 0.00 C ATOM 70 C LEU A 5 -3.115 -0.892 -1.000 1.00 0.00 C ATOM 71 O LEU A 5 -3.733 -1.536 -0.176 1.00 0.00 O ATOM 72 CB LEU A 5 -0.644 -1.035 -1.387 1.00 0.00 C ATOM 73 CG LEU A 5 0.628 -0.177 -1.502 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.525 -0.752 -2.601 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.264 1.265 -1.866 1.00 0.00 C ATOM 0 H LEU A 5 -0.704 -0.813 1.130 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.720 0.777 -0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.418 -1.958 -0.853 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.987 -1.319 -2.382 1.00 0.00 H new ATOM 0 HG LEU A 5 1.148 -0.186 -0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.428 -0.148 -2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.797 -1.777 -2.349 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.990 -0.741 -3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.173 1.861 -1.944 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.261 1.278 -2.821 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.379 1.684 -1.092 1.00 0.00 H new ATOM 87 N VAL A 6 -3.595 -0.713 -2.202 1.00 0.00 N ATOM 88 CA VAL A 6 -4.918 -1.311 -2.555 1.00 0.00 C ATOM 89 C VAL A 6 -5.059 -1.434 -4.072 1.00 0.00 C ATOM 90 O VAL A 6 -4.709 -0.539 -4.815 1.00 0.00 O ATOM 91 CB VAL A 6 -6.040 -0.421 -2.013 1.00 0.00 C ATOM 92 CG1 VAL A 6 -5.867 1.004 -2.547 1.00 0.00 C ATOM 93 CG2 VAL A 6 -7.398 -0.972 -2.465 1.00 0.00 C ATOM 0 H VAL A 6 -3.137 -0.187 -2.946 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.985 -2.304 -2.111 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.997 -0.410 -0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.666 1.637 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.903 1.399 -2.225 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.908 0.992 -3.636 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.195 -0.337 -2.078 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.441 -0.985 -3.554 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.524 -1.986 -2.084 1.00 0.00 H new ATOM 103 N LYS A 7 -5.586 -2.537 -4.535 1.00 0.00 N ATOM 104 CA LYS A 7 -5.767 -2.718 -6.002 1.00 0.00 C ATOM 105 C LYS A 7 -6.539 -1.524 -6.552 1.00 0.00 C ATOM 106 O LYS A 7 -6.985 -0.680 -5.798 1.00 0.00 O ATOM 107 CB LYS A 7 -6.559 -4.001 -6.265 1.00 0.00 C ATOM 108 CG LYS A 7 -5.622 -5.081 -6.803 1.00 0.00 C ATOM 109 CD LYS A 7 -6.411 -6.371 -7.033 1.00 0.00 C ATOM 110 CE LYS A 7 -6.221 -7.309 -5.838 1.00 0.00 C ATOM 111 NZ LYS A 7 -7.317 -7.086 -4.855 1.00 0.00 N ATOM 0 H LYS A 7 -5.898 -3.319 -3.959 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.795 -2.790 -6.490 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.033 -4.342 -5.345 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.357 -3.807 -6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.165 -4.750 -7.736 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.811 -5.259 -6.097 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.469 -6.144 -7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.073 -6.858 -7.948 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.223 -8.347 -6.172 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.254 -7.127 -5.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.909 -6.853 -3.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.917 -6.300 -5.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.892 -7.949 -4.774 1.00 0.00 H new ATOM 125 N LYS A 8 -6.696 -1.453 -7.868 1.00 0.00 N ATOM 126 CA LYS A 8 -7.444 -0.309 -8.514 1.00 0.00 C ATOM 127 C LYS A 8 -8.359 0.363 -7.497 1.00 0.00 C ATOM 128 O LYS A 8 -9.457 -0.095 -7.256 1.00 0.00 O ATOM 129 CB LYS A 8 -8.287 -0.841 -9.677 1.00 0.00 C ATOM 130 CG LYS A 8 -7.525 -0.651 -10.990 1.00 0.00 C ATOM 131 CD LYS A 8 -7.473 0.839 -11.337 1.00 0.00 C ATOM 132 CE LYS A 8 -7.634 1.021 -12.848 1.00 0.00 C ATOM 133 NZ LYS A 8 -6.327 1.418 -13.442 1.00 0.00 N ATOM 0 H LYS A 8 -6.334 -2.145 -8.524 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.723 0.420 -8.883 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.511 -1.897 -9.524 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.241 -0.315 -9.719 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.515 -1.050 -10.898 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.015 -1.205 -11.791 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.264 1.373 -10.810 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.526 1.266 -11.008 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.985 0.094 -13.301 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.386 1.782 -13.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.436 1.542 -14.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.010 2.313 -13.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.622 0.677 -13.255 1.00 0.00 H new ATOM 147 N SER A 9 -7.866 1.422 -6.865 1.00 0.00 N ATOM 148 CA SER A 9 -8.596 2.143 -5.818 1.00 0.00 C ATOM 149 C SER A 9 -9.984 1.654 -5.663 1.00 0.00 C ATOM 150 O SER A 9 -10.802 1.660 -6.559 1.00 0.00 O ATOM 151 CB SER A 9 -8.637 3.616 -6.070 1.00 0.00 C ATOM 152 OG SER A 9 -9.247 4.205 -4.933 1.00 0.00 O ATOM 0 H SER A 9 -6.944 1.810 -7.063 1.00 0.00 H new ATOM 0 HA SER A 9 -8.043 1.950 -4.898 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.632 4.012 -6.219 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.205 3.839 -6.973 1.00 0.00 H new ATOM 0 HG SER A 9 -9.294 5.176 -5.053 1.00 0.00 H new ATOM 158 N ASP A 10 -10.206 1.232 -4.515 1.00 0.00 N ATOM 159 CA ASP A 10 -11.527 0.669 -4.106 1.00 0.00 C ATOM 160 C ASP A 10 -11.541 -0.837 -4.406 1.00 0.00 C ATOM 161 O ASP A 10 -12.562 -1.490 -4.320 1.00 0.00 O ATOM 162 CB ASP A 10 -12.674 1.400 -4.858 1.00 0.00 C ATOM 163 CG ASP A 10 -13.139 0.605 -6.096 1.00 0.00 C ATOM 164 OD1 ASP A 10 -12.318 -0.063 -6.702 1.00 0.00 O ATOM 165 OD2 ASP A 10 -14.316 0.682 -6.412 1.00 0.00 O ATOM 0 H ASP A 10 -9.510 1.237 -3.770 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.681 0.818 -3.037 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.516 1.548 -4.182 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.335 2.389 -5.166 1.00 0.00 H new ATOM 170 N GLY A 11 -10.407 -1.393 -4.762 1.00 0.00 N ATOM 171 CA GLY A 11 -10.360 -2.848 -5.073 1.00 0.00 C ATOM 172 C GLY A 11 -9.814 -3.620 -3.873 1.00 0.00 C ATOM 173 O GLY A 11 -8.885 -4.392 -3.994 1.00 0.00 O ATOM 0 H GLY A 11 -9.518 -0.900 -4.849 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -11.358 -3.207 -5.324 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.730 -3.022 -5.945 1.00 0.00 H new ATOM 177 N CYS A 12 -10.403 -3.439 -2.725 1.00 0.00 N ATOM 178 CA CYS A 12 -9.940 -4.174 -1.525 1.00 0.00 C ATOM 179 C CYS A 12 -8.441 -3.944 -1.294 1.00 0.00 C ATOM 180 O CYS A 12 -7.703 -3.603 -2.196 1.00 0.00 O ATOM 181 CB CYS A 12 -10.212 -5.636 -1.753 1.00 0.00 C ATOM 182 SG CYS A 12 -11.318 -6.259 -0.465 1.00 0.00 S ATOM 0 H CYS A 12 -11.190 -2.809 -2.569 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.468 -3.819 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.662 -5.783 -2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.277 -6.195 -1.744 1.00 0.00 H new ATOM 187 N LYS A 13 -7.988 -4.122 -0.081 1.00 0.00 N ATOM 188 CA LYS A 13 -6.540 -3.910 0.212 1.00 0.00 C ATOM 189 C LYS A 13 -5.697 -4.828 -0.676 1.00 0.00 C ATOM 190 O LYS A 13 -6.187 -5.794 -1.229 1.00 0.00 O ATOM 191 CB LYS A 13 -6.252 -4.221 1.688 1.00 0.00 C ATOM 192 CG LYS A 13 -6.868 -5.571 2.072 1.00 0.00 C ATOM 193 CD LYS A 13 -7.417 -5.489 3.498 1.00 0.00 C ATOM 194 CE LYS A 13 -6.767 -6.571 4.363 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.822 -7.877 3.648 1.00 0.00 N ATOM 0 H LYS A 13 -8.556 -4.404 0.718 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.285 -2.870 0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.176 -4.241 1.860 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.661 -3.433 2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.667 -5.830 1.377 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.118 -6.359 2.004 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.217 -4.504 3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.499 -5.618 3.489 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.732 -6.306 4.579 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.284 -6.646 5.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.961 -8.644 4.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.613 -7.870 2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.931 -8.029 3.135 1.00 0.00 H new ATOM 209 N TYR A 14 -4.434 -4.533 -0.819 1.00 0.00 N ATOM 210 CA TYR A 14 -3.562 -5.387 -1.671 1.00 0.00 C ATOM 211 C TYR A 14 -2.778 -6.345 -0.782 1.00 0.00 C ATOM 212 O TYR A 14 -2.072 -5.936 0.119 1.00 0.00 O ATOM 213 CB TYR A 14 -2.589 -4.497 -2.454 1.00 0.00 C ATOM 214 CG TYR A 14 -1.966 -5.266 -3.609 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.364 -6.583 -3.894 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.985 -4.653 -4.393 1.00 0.00 C ATOM 217 CE1 TYR A 14 -1.778 -7.276 -4.961 1.00 0.00 C ATOM 218 CE2 TYR A 14 -0.400 -5.346 -5.458 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.796 -6.658 -5.742 1.00 0.00 C ATOM 220 OH TYR A 14 -0.217 -7.341 -6.791 1.00 0.00 O ATOM 0 H TYR A 14 -3.969 -3.737 -0.382 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.173 -5.957 -2.371 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.116 -3.622 -2.835 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.806 -4.133 -1.789 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.122 -7.061 -3.291 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.677 -3.641 -4.176 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.085 -8.288 -5.181 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.358 -4.868 -6.061 1.00 0.00 H new ATOM 0 HH TYR A 14 0.445 -6.766 -7.230 1.00 0.00 H new ATOM 230 N ASP A 15 -2.907 -7.617 -1.014 1.00 0.00 N ATOM 231 CA ASP A 15 -2.184 -8.597 -0.172 1.00 0.00 C ATOM 232 C ASP A 15 -0.923 -9.086 -0.888 1.00 0.00 C ATOM 233 O ASP A 15 -0.753 -8.923 -2.080 1.00 0.00 O ATOM 234 CB ASP A 15 -3.133 -9.778 0.136 1.00 0.00 C ATOM 235 CG ASP A 15 -2.371 -11.116 0.176 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.800 -11.483 -0.838 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.382 -11.750 1.217 1.00 0.00 O ATOM 0 H ASP A 15 -3.484 -8.020 -1.753 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.874 -8.127 0.761 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.627 -9.610 1.093 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.915 -9.825 -0.622 1.00 0.00 H new ATOM 242 N CYS A 16 -0.057 -9.711 -0.150 1.00 0.00 N ATOM 243 CA CYS A 16 1.194 -10.261 -0.727 1.00 0.00 C ATOM 244 C CYS A 16 1.393 -11.647 -0.128 1.00 0.00 C ATOM 245 O CYS A 16 1.301 -11.826 1.066 1.00 0.00 O ATOM 246 CB CYS A 16 2.381 -9.355 -0.365 1.00 0.00 C ATOM 247 SG CYS A 16 2.754 -9.492 1.405 1.00 0.00 S ATOM 0 H CYS A 16 -0.166 -9.867 0.852 1.00 0.00 H new ATOM 0 HA CYS A 16 1.130 -10.315 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.255 -9.637 -0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.148 -8.320 -0.616 1.00 0.00 H new ATOM 252 N PHE A 17 1.638 -12.633 -0.936 1.00 0.00 N ATOM 253 CA PHE A 17 1.807 -13.997 -0.394 1.00 0.00 C ATOM 254 C PHE A 17 3.106 -14.078 0.407 1.00 0.00 C ATOM 255 O PHE A 17 3.090 -14.236 1.612 1.00 0.00 O ATOM 256 CB PHE A 17 1.840 -14.978 -1.556 1.00 0.00 C ATOM 257 CG PHE A 17 1.305 -16.318 -1.107 1.00 0.00 C ATOM 258 CD1 PHE A 17 1.831 -16.942 0.031 1.00 0.00 C ATOM 259 CD2 PHE A 17 0.278 -16.934 -1.830 1.00 0.00 C ATOM 260 CE1 PHE A 17 1.326 -18.182 0.445 1.00 0.00 C ATOM 261 CE2 PHE A 17 -0.226 -18.172 -1.417 1.00 0.00 C ATOM 262 CZ PHE A 17 0.298 -18.797 -0.279 1.00 0.00 C ATOM 0 H PHE A 17 1.728 -12.551 -1.949 1.00 0.00 H new ATOM 0 HA PHE A 17 0.978 -14.244 0.270 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.243 -14.596 -2.384 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.860 -15.088 -1.923 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.625 -16.468 0.589 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.126 -16.453 -2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.730 -18.663 1.323 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.019 -18.646 -1.976 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.091 -19.753 0.040 1.00 0.00 H new ATOM 272 N TRP A 18 4.232 -13.973 -0.239 1.00 0.00 N ATOM 273 CA TRP A 18 5.514 -14.049 0.506 1.00 0.00 C ATOM 274 C TRP A 18 5.780 -12.717 1.214 1.00 0.00 C ATOM 275 O TRP A 18 6.337 -11.799 0.644 1.00 0.00 O ATOM 276 CB TRP A 18 6.650 -14.344 -0.467 1.00 0.00 C ATOM 277 CG TRP A 18 7.970 -14.246 0.242 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.125 -13.845 -0.337 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.296 -14.541 1.642 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.134 -13.871 0.610 1.00 0.00 N ATOM 281 CE2 TRP A 18 9.675 -14.293 1.841 1.00 0.00 C ATOM 282 CE3 TRP A 18 7.541 -14.994 2.746 1.00 0.00 C ATOM 283 CZ2 TRP A 18 10.281 -14.485 3.082 1.00 0.00 C ATOM 284 CZ3 TRP A 18 8.153 -15.187 3.995 1.00 0.00 C ATOM 285 CH2 TRP A 18 9.520 -14.932 4.161 1.00 0.00 C ATOM 0 H TRP A 18 4.319 -13.838 -1.246 1.00 0.00 H new ATOM 0 HA TRP A 18 5.453 -14.845 1.248 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.528 -15.341 -0.890 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.621 -13.639 -1.298 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.241 -13.552 -1.370 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.102 -13.609 0.421 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.486 -15.193 2.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.336 -14.288 3.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.566 -15.534 4.833 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.984 -15.082 5.125 1.00 0.00 H new ATOM 296 N LEU A 19 5.386 -12.604 2.454 1.00 0.00 N ATOM 297 CA LEU A 19 5.618 -11.329 3.193 1.00 0.00 C ATOM 298 C LEU A 19 7.118 -11.151 3.446 1.00 0.00 C ATOM 299 O LEU A 19 7.935 -11.901 2.950 1.00 0.00 O ATOM 300 CB LEU A 19 4.874 -11.361 4.529 1.00 0.00 C ATOM 301 CG LEU A 19 5.135 -12.694 5.213 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.927 -12.464 6.503 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.800 -13.370 5.543 1.00 0.00 C ATOM 0 H LEU A 19 4.915 -13.336 2.986 1.00 0.00 H new ATOM 0 HA LEU A 19 5.248 -10.495 2.597 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.207 -10.541 5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.805 -11.225 4.367 1.00 0.00 H new ATOM 0 HG LEU A 19 5.711 -13.336 4.546 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.113 -13.421 6.991 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.878 -11.987 6.266 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.355 -11.821 7.171 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.987 -14.325 6.033 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.222 -12.728 6.208 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.240 -13.538 4.623 1.00 0.00 H new ATOM 315 N GLY A 20 7.487 -10.156 4.208 1.00 0.00 N ATOM 316 CA GLY A 20 8.934 -9.924 4.486 1.00 0.00 C ATOM 317 C GLY A 20 9.401 -8.678 3.730 1.00 0.00 C ATOM 318 O GLY A 20 8.632 -7.772 3.474 1.00 0.00 O ATOM 0 H GLY A 20 6.849 -9.494 4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.094 -9.795 5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.519 -10.791 4.178 1.00 0.00 H new ATOM 322 N LYS A 21 10.657 -8.621 3.370 1.00 0.00 N ATOM 323 CA LYS A 21 11.165 -7.429 2.632 1.00 0.00 C ATOM 324 C LYS A 21 10.920 -7.604 1.133 1.00 0.00 C ATOM 325 O LYS A 21 11.136 -8.661 0.578 1.00 0.00 O ATOM 326 CB LYS A 21 12.666 -7.277 2.883 1.00 0.00 C ATOM 327 CG LYS A 21 12.965 -5.844 3.324 1.00 0.00 C ATOM 328 CD LYS A 21 14.260 -5.818 4.136 1.00 0.00 C ATOM 329 CE LYS A 21 13.944 -5.459 5.589 1.00 0.00 C ATOM 330 NZ LYS A 21 15.036 -4.605 6.140 1.00 0.00 N ATOM 0 H LYS A 21 11.350 -9.346 3.555 1.00 0.00 H new ATOM 0 HA LYS A 21 10.641 -6.540 2.983 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.991 -7.980 3.650 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.223 -7.514 1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.057 -5.196 2.452 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.140 -5.457 3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.751 -6.790 4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.953 -5.090 3.713 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.992 -4.931 5.645 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.842 -6.366 6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.821 -4.361 7.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.936 -5.124 6.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.113 -3.734 5.577 1.00 0.00 H new ATOM 344 N ASN A 22 10.470 -6.573 0.473 1.00 0.00 N ATOM 345 CA ASN A 22 10.215 -6.681 -0.989 1.00 0.00 C ATOM 346 C ASN A 22 10.523 -5.341 -1.658 1.00 0.00 C ATOM 347 O ASN A 22 9.932 -4.326 -1.344 1.00 0.00 O ATOM 348 CB ASN A 22 8.750 -7.051 -1.226 1.00 0.00 C ATOM 349 CG ASN A 22 8.541 -7.384 -2.702 1.00 0.00 C ATOM 350 OD1 ASN A 22 7.829 -6.689 -3.395 1.00 0.00 O ATOM 351 ND2 ASN A 22 9.135 -8.428 -3.215 1.00 0.00 N ATOM 0 H ASN A 22 10.268 -5.661 0.883 1.00 0.00 H new ATOM 0 HA ASN A 22 10.855 -7.454 -1.415 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.475 -7.905 -0.607 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.103 -6.224 -0.934 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.000 -8.659 -4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.734 -9.012 -2.631 1.00 0.00 H new ATOM 358 N GLU A 23 11.454 -5.328 -2.572 1.00 0.00 N ATOM 359 CA GLU A 23 11.812 -4.054 -3.260 1.00 0.00 C ATOM 360 C GLU A 23 10.652 -3.597 -4.152 1.00 0.00 C ATOM 361 O GLU A 23 10.384 -2.419 -4.279 1.00 0.00 O ATOM 362 CB GLU A 23 13.058 -4.275 -4.125 1.00 0.00 C ATOM 363 CG GLU A 23 13.559 -2.928 -4.656 1.00 0.00 C ATOM 364 CD GLU A 23 13.372 -2.875 -6.172 1.00 0.00 C ATOM 365 OE1 GLU A 23 12.250 -3.054 -6.617 1.00 0.00 O ATOM 366 OE2 GLU A 23 14.353 -2.658 -6.863 1.00 0.00 O ATOM 0 H GLU A 23 11.984 -6.146 -2.873 1.00 0.00 H new ATOM 0 HA GLU A 23 12.013 -3.288 -2.511 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.839 -4.760 -3.539 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.823 -4.941 -4.956 1.00 0.00 H new ATOM 0 HG2 GLU A 23 13.012 -2.113 -4.183 1.00 0.00 H new ATOM 0 HG3 GLU A 23 14.611 -2.794 -4.404 1.00 0.00 H new ATOM 373 N HIS A 24 9.972 -4.516 -4.780 1.00 0.00 N ATOM 374 CA HIS A 24 8.843 -4.127 -5.674 1.00 0.00 C ATOM 375 C HIS A 24 7.861 -3.218 -4.923 1.00 0.00 C ATOM 376 O HIS A 24 7.857 -2.016 -5.098 1.00 0.00 O ATOM 377 CB HIS A 24 8.113 -5.384 -6.152 1.00 0.00 C ATOM 378 CG HIS A 24 7.033 -4.999 -7.123 1.00 0.00 C ATOM 379 ND1 HIS A 24 7.299 -4.744 -8.459 1.00 0.00 N ATOM 380 CD2 HIS A 24 5.679 -4.829 -6.971 1.00 0.00 C ATOM 381 CE1 HIS A 24 6.130 -4.439 -9.054 1.00 0.00 C ATOM 382 NE2 HIS A 24 5.110 -4.476 -8.191 1.00 0.00 N ATOM 0 H HIS A 24 10.148 -5.518 -4.714 1.00 0.00 H new ATOM 0 HA HIS A 24 9.241 -3.586 -6.532 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.817 -6.067 -6.627 1.00 0.00 H new ATOM 0 HB3 HIS A 24 7.681 -5.912 -5.302 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.137 -4.951 -6.045 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.029 -4.194 -10.101 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.127 -4.286 -8.385 1.00 0.00 H new ATOM 390 N CYS A 25 7.022 -3.786 -4.100 1.00 0.00 N ATOM 391 CA CYS A 25 6.029 -2.960 -3.350 1.00 0.00 C ATOM 392 C CYS A 25 6.734 -1.800 -2.636 1.00 0.00 C ATOM 393 O CYS A 25 6.112 -0.826 -2.259 1.00 0.00 O ATOM 394 CB CYS A 25 5.320 -3.839 -2.315 1.00 0.00 C ATOM 395 SG CYS A 25 3.860 -2.973 -1.680 1.00 0.00 S ATOM 0 H CYS A 25 6.980 -4.788 -3.913 1.00 0.00 H new ATOM 0 HA CYS A 25 5.302 -2.553 -4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.025 -4.786 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.000 -4.075 -1.496 1.00 0.00 H new ATOM 400 N ASN A 26 8.020 -1.894 -2.441 1.00 0.00 N ATOM 401 CA ASN A 26 8.749 -0.794 -1.744 1.00 0.00 C ATOM 402 C ASN A 26 8.702 0.480 -2.592 1.00 0.00 C ATOM 403 O ASN A 26 8.329 1.535 -2.122 1.00 0.00 O ATOM 404 CB ASN A 26 10.206 -1.207 -1.524 1.00 0.00 C ATOM 405 CG ASN A 26 10.820 -0.348 -0.415 1.00 0.00 C ATOM 406 OD1 ASN A 26 10.895 0.945 -0.573 1.00 0.00 O flip ATOM 407 ND2 ASN A 26 11.237 -0.860 0.606 1.00 0.00 N flip ATOM 0 H ASN A 26 8.598 -2.682 -2.733 1.00 0.00 H new ATOM 0 HA ASN A 26 8.274 -0.602 -0.782 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.259 -2.261 -1.253 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.772 -1.086 -2.447 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.179 -1.871 0.730 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.645 -0.279 1.338 1.00 0.00 H new ATOM 414 N THR A 27 9.084 0.391 -3.837 1.00 0.00 N ATOM 415 CA THR A 27 9.066 1.601 -4.709 1.00 0.00 C ATOM 416 C THR A 27 7.619 2.025 -4.981 1.00 0.00 C ATOM 417 O THR A 27 7.339 3.184 -5.217 1.00 0.00 O ATOM 418 CB THR A 27 9.767 1.290 -6.037 1.00 0.00 C ATOM 419 OG1 THR A 27 11.033 0.695 -5.780 1.00 0.00 O ATOM 420 CG2 THR A 27 9.963 2.585 -6.823 1.00 0.00 C ATOM 0 H THR A 27 9.407 -0.465 -4.288 1.00 0.00 H new ATOM 0 HA THR A 27 9.589 2.413 -4.204 1.00 0.00 H new ATOM 0 HB THR A 27 9.155 0.600 -6.618 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.479 0.495 -6.629 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.461 2.366 -7.767 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.993 3.040 -7.022 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.575 3.274 -6.242 1.00 0.00 H new ATOM 428 N GLU A 28 6.696 1.101 -4.953 1.00 0.00 N ATOM 429 CA GLU A 28 5.271 1.464 -5.212 1.00 0.00 C ATOM 430 C GLU A 28 4.844 2.573 -4.250 1.00 0.00 C ATOM 431 O GLU A 28 4.102 3.465 -4.607 1.00 0.00 O ATOM 432 CB GLU A 28 4.380 0.235 -5.004 1.00 0.00 C ATOM 433 CG GLU A 28 2.943 0.571 -5.412 1.00 0.00 C ATOM 434 CD GLU A 28 2.903 0.931 -6.897 1.00 0.00 C ATOM 435 OE1 GLU A 28 3.286 0.095 -7.698 1.00 0.00 O ATOM 436 OE2 GLU A 28 2.491 2.035 -7.207 1.00 0.00 O ATOM 0 H GLU A 28 6.866 0.113 -4.763 1.00 0.00 H new ATOM 0 HA GLU A 28 5.169 1.814 -6.239 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.751 -0.601 -5.596 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.410 -0.076 -3.960 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.290 -0.280 -5.216 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.570 1.403 -4.815 1.00 0.00 H new ATOM 443 N CYS A 29 5.308 2.527 -3.032 1.00 0.00 N ATOM 444 CA CYS A 29 4.930 3.581 -2.051 1.00 0.00 C ATOM 445 C CYS A 29 6.046 4.623 -1.969 1.00 0.00 C ATOM 446 O CYS A 29 5.861 5.706 -1.451 1.00 0.00 O ATOM 447 CB CYS A 29 4.725 2.947 -0.674 1.00 0.00 C ATOM 448 SG CYS A 29 3.010 2.396 -0.512 1.00 0.00 S ATOM 0 H CYS A 29 5.933 1.805 -2.674 1.00 0.00 H new ATOM 0 HA CYS A 29 4.005 4.061 -2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.403 2.103 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.962 3.668 0.109 1.00 0.00 H new ATOM 453 N LYS A 30 7.204 4.303 -2.480 1.00 0.00 N ATOM 454 CA LYS A 30 8.334 5.272 -2.434 1.00 0.00 C ATOM 455 C LYS A 30 8.392 6.046 -3.755 1.00 0.00 C ATOM 456 O LYS A 30 9.393 6.645 -4.090 1.00 0.00 O ATOM 457 CB LYS A 30 9.649 4.512 -2.229 1.00 0.00 C ATOM 458 CG LYS A 30 10.629 5.386 -1.441 1.00 0.00 C ATOM 459 CD LYS A 30 11.965 4.653 -1.287 1.00 0.00 C ATOM 460 CE LYS A 30 13.075 5.469 -1.955 1.00 0.00 C ATOM 461 NZ LYS A 30 14.336 5.322 -1.173 1.00 0.00 N ATOM 0 H LYS A 30 7.416 3.411 -2.928 1.00 0.00 H new ATOM 0 HA LYS A 30 8.185 5.969 -1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.463 3.581 -1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.080 4.243 -3.194 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.781 6.334 -1.956 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.216 5.619 -0.460 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.192 4.506 -0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.903 3.664 -1.740 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.227 5.127 -2.979 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.788 6.519 -2.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.091 5.876 -1.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.186 5.668 -0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.612 4.320 -1.144 1.00 0.00 H new ATOM 475 N ALA A 31 7.323 6.035 -4.508 1.00 0.00 N ATOM 476 CA ALA A 31 7.318 6.767 -5.809 1.00 0.00 C ATOM 477 C ALA A 31 7.310 8.278 -5.547 1.00 0.00 C ATOM 478 O ALA A 31 7.421 8.720 -4.422 1.00 0.00 O ATOM 479 CB ALA A 31 6.072 6.374 -6.608 1.00 0.00 C ATOM 0 H ALA A 31 6.455 5.552 -4.279 1.00 0.00 H new ATOM 0 HA ALA A 31 8.210 6.506 -6.379 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.066 6.907 -7.559 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.083 5.300 -6.795 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.179 6.634 -6.040 1.00 0.00 H new ATOM 485 N LYS A 32 7.188 9.075 -6.579 1.00 0.00 N ATOM 486 CA LYS A 32 7.188 10.554 -6.372 1.00 0.00 C ATOM 487 C LYS A 32 5.766 11.042 -6.084 1.00 0.00 C ATOM 488 O LYS A 32 5.561 12.139 -5.606 1.00 0.00 O ATOM 489 CB LYS A 32 7.750 11.255 -7.628 1.00 0.00 C ATOM 490 CG LYS A 32 6.631 11.490 -8.654 1.00 0.00 C ATOM 491 CD LYS A 32 7.138 11.147 -10.057 1.00 0.00 C ATOM 492 CE LYS A 32 6.935 12.350 -10.987 1.00 0.00 C ATOM 493 NZ LYS A 32 5.569 12.296 -11.582 1.00 0.00 N ATOM 0 H LYS A 32 7.089 8.769 -7.547 1.00 0.00 H new ATOM 0 HA LYS A 32 7.820 10.797 -5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.203 12.207 -7.350 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.537 10.645 -8.072 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.765 10.875 -8.409 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.304 12.529 -8.619 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.194 10.879 -10.018 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.604 10.280 -10.446 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.064 13.279 -10.431 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.687 12.344 -11.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.432 13.112 -12.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.462 11.416 -12.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.858 12.322 -10.823 1.00 0.00 H new ATOM 507 N ASN A 33 4.789 10.241 -6.372 1.00 0.00 N ATOM 508 CA ASN A 33 3.381 10.665 -6.118 1.00 0.00 C ATOM 509 C ASN A 33 2.943 10.184 -4.733 1.00 0.00 C ATOM 510 O ASN A 33 1.999 10.691 -4.161 1.00 0.00 O ATOM 511 CB ASN A 33 2.464 10.062 -7.183 1.00 0.00 C ATOM 512 CG ASN A 33 2.519 8.537 -7.101 1.00 0.00 C ATOM 513 OD1 ASN A 33 2.603 7.978 -6.026 1.00 0.00 O ATOM 514 ND2 ASN A 33 2.475 7.833 -8.200 1.00 0.00 N ATOM 0 H ASN A 33 4.898 9.309 -6.773 1.00 0.00 H new ATOM 0 HA ASN A 33 3.318 11.752 -6.160 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.441 10.408 -7.035 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.773 10.395 -8.174 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.511 6.815 -8.155 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.404 8.301 -9.103 1.00 0.00 H new ATOM 521 N GLN A 34 3.621 9.210 -4.192 1.00 0.00 N ATOM 522 CA GLN A 34 3.242 8.697 -2.844 1.00 0.00 C ATOM 523 C GLN A 34 3.927 9.538 -1.767 1.00 0.00 C ATOM 524 O GLN A 34 3.281 10.205 -0.983 1.00 0.00 O ATOM 525 CB GLN A 34 3.691 7.243 -2.708 1.00 0.00 C ATOM 526 CG GLN A 34 2.549 6.318 -3.125 1.00 0.00 C ATOM 527 CD GLN A 34 1.953 5.659 -1.881 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.669 5.273 -0.980 1.00 0.00 O ATOM 529 NE2 GLN A 34 0.660 5.515 -1.793 1.00 0.00 N ATOM 0 H GLN A 34 4.421 8.747 -4.624 1.00 0.00 H new ATOM 0 HA GLN A 34 2.160 8.759 -2.724 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.567 7.062 -3.331 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.984 7.036 -1.679 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.782 6.884 -3.654 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.915 5.557 -3.814 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.058 5.839 -2.550 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.251 5.078 -0.967 1.00 0.00 H new ATOM 538 N GLY A 35 5.231 9.510 -1.722 1.00 0.00 N ATOM 539 CA GLY A 35 5.959 10.307 -0.694 1.00 0.00 C ATOM 540 C GLY A 35 6.278 9.420 0.513 1.00 0.00 C ATOM 541 O GLY A 35 6.196 9.846 1.649 1.00 0.00 O ATOM 0 H GLY A 35 5.824 8.970 -2.352 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.880 10.709 -1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.353 11.158 -0.383 1.00 0.00 H new ATOM 545 N GLY A 36 6.645 8.188 0.277 1.00 0.00 N ATOM 546 CA GLY A 36 6.970 7.274 1.412 1.00 0.00 C ATOM 547 C GLY A 36 8.479 7.013 1.441 1.00 0.00 C ATOM 548 O GLY A 36 9.239 7.633 0.726 1.00 0.00 O ATOM 0 H GLY A 36 6.734 7.775 -0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.649 7.718 2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.429 6.334 1.302 1.00 0.00 H new ATOM 552 N SER A 37 8.919 6.096 2.262 1.00 0.00 N ATOM 553 CA SER A 37 10.378 5.795 2.333 1.00 0.00 C ATOM 554 C SER A 37 10.574 4.356 2.811 1.00 0.00 C ATOM 555 O SER A 37 11.280 3.579 2.201 1.00 0.00 O ATOM 556 CB SER A 37 11.051 6.758 3.309 1.00 0.00 C ATOM 557 OG SER A 37 11.152 6.139 4.585 1.00 0.00 O ATOM 0 H SER A 37 8.331 5.543 2.886 1.00 0.00 H new ATOM 0 HA SER A 37 10.825 5.914 1.346 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.042 7.030 2.945 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.475 7.680 3.384 1.00 0.00 H new ATOM 0 HG SER A 37 11.959 5.584 4.616 1.00 0.00 H new ATOM 563 N TYR A 38 9.946 3.990 3.895 1.00 0.00 N ATOM 564 CA TYR A 38 10.086 2.598 4.402 1.00 0.00 C ATOM 565 C TYR A 38 8.836 1.807 4.018 1.00 0.00 C ATOM 566 O TYR A 38 7.757 2.356 3.916 1.00 0.00 O ATOM 567 CB TYR A 38 10.233 2.616 5.927 1.00 0.00 C ATOM 568 CG TYR A 38 11.438 3.445 6.324 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.426 3.759 5.379 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.564 3.900 7.642 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.537 4.526 5.756 1.00 0.00 C ATOM 572 CE2 TYR A 38 12.674 4.666 8.017 1.00 0.00 C ATOM 573 CZ TYR A 38 13.660 4.979 7.075 1.00 0.00 C ATOM 574 OH TYR A 38 14.754 5.734 7.449 1.00 0.00 O ATOM 0 H TYR A 38 9.342 4.596 4.451 1.00 0.00 H new ATOM 0 HA TYR A 38 10.970 2.133 3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.332 3.028 6.382 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.342 1.598 6.302 1.00 0.00 H new ATOM 0 HD1 TYR A 38 12.331 3.410 4.361 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.804 3.660 8.370 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.298 4.768 5.029 1.00 0.00 H new ATOM 0 HE2 TYR A 38 12.769 5.016 9.034 1.00 0.00 H new ATOM 0 HH TYR A 38 14.682 5.966 8.398 1.00 0.00 H new ATOM 584 N GLY A 39 8.964 0.527 3.796 1.00 0.00 N ATOM 585 CA GLY A 39 7.766 -0.270 3.412 1.00 0.00 C ATOM 586 C GLY A 39 8.005 -1.755 3.688 1.00 0.00 C ATOM 587 O GLY A 39 9.128 -2.215 3.762 1.00 0.00 O ATOM 0 H GLY A 39 9.837 0.004 3.863 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.897 0.075 3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.545 -0.121 2.355 1.00 0.00 H new ATOM 591 N TYR A 40 6.947 -2.507 3.835 1.00 0.00 N ATOM 592 CA TYR A 40 7.085 -3.967 4.101 1.00 0.00 C ATOM 593 C TYR A 40 5.720 -4.621 3.994 1.00 0.00 C ATOM 594 O TYR A 40 4.739 -3.983 3.687 1.00 0.00 O ATOM 595 CB TYR A 40 7.616 -4.194 5.515 1.00 0.00 C ATOM 596 CG TYR A 40 6.921 -3.252 6.473 1.00 0.00 C ATOM 597 CD1 TYR A 40 5.538 -3.356 6.678 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.655 -2.279 7.159 1.00 0.00 C ATOM 599 CE1 TYR A 40 4.892 -2.487 7.565 1.00 0.00 C ATOM 600 CE2 TYR A 40 7.010 -1.410 8.049 1.00 0.00 C ATOM 601 CZ TYR A 40 5.628 -1.515 8.251 1.00 0.00 C ATOM 602 OH TYR A 40 4.990 -0.659 9.128 1.00 0.00 O ATOM 0 H TYR A 40 5.986 -2.169 3.782 1.00 0.00 H new ATOM 0 HA TYR A 40 7.776 -4.396 3.375 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.446 -5.227 5.817 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.693 -4.027 5.542 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.970 -4.108 6.151 1.00 0.00 H new ATOM 0 HD2 TYR A 40 8.720 -2.197 7.003 1.00 0.00 H new ATOM 0 HE1 TYR A 40 3.826 -2.567 7.720 1.00 0.00 H new ATOM 0 HE2 TYR A 40 7.578 -0.660 8.579 1.00 0.00 H new ATOM 0 HH TYR A 40 4.269 -0.188 8.660 1.00 0.00 H new ATOM 612 N CYS A 41 5.642 -5.882 4.276 1.00 0.00 N ATOM 613 CA CYS A 41 4.325 -6.563 4.221 1.00 0.00 C ATOM 614 C CYS A 41 3.942 -6.950 5.645 1.00 0.00 C ATOM 615 O CYS A 41 4.694 -7.599 6.345 1.00 0.00 O ATOM 616 CB CYS A 41 4.406 -7.807 3.334 1.00 0.00 C ATOM 617 SG CYS A 41 3.256 -7.611 1.944 1.00 0.00 S ATOM 0 H CYS A 41 6.430 -6.473 4.542 1.00 0.00 H new ATOM 0 HA CYS A 41 3.573 -5.900 3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.423 -7.942 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.154 -8.698 3.909 1.00 0.00 H new ATOM 622 N TYR A 42 2.794 -6.536 6.090 1.00 0.00 N ATOM 623 CA TYR A 42 2.380 -6.852 7.477 1.00 0.00 C ATOM 624 C TYR A 42 1.443 -8.055 7.484 1.00 0.00 C ATOM 625 O TYR A 42 0.250 -7.922 7.305 1.00 0.00 O ATOM 626 CB TYR A 42 1.678 -5.643 8.073 1.00 0.00 C ATOM 627 CG TYR A 42 2.261 -5.341 9.431 1.00 0.00 C ATOM 628 CD1 TYR A 42 2.465 -6.375 10.351 1.00 0.00 C ATOM 629 CD2 TYR A 42 2.602 -4.026 9.769 1.00 0.00 C ATOM 630 CE1 TYR A 42 3.007 -6.096 11.609 1.00 0.00 C ATOM 631 CE2 TYR A 42 3.144 -3.745 11.029 1.00 0.00 C ATOM 632 CZ TYR A 42 3.346 -4.780 11.949 1.00 0.00 C ATOM 633 OH TYR A 42 3.883 -4.505 13.188 1.00 0.00 O ATOM 0 H TYR A 42 2.123 -5.990 5.550 1.00 0.00 H new ATOM 0 HA TYR A 42 3.260 -7.095 8.073 1.00 0.00 H new ATOM 0 HB2 TYR A 42 1.794 -4.781 7.416 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.609 -5.836 8.159 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.204 -7.390 10.089 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.447 -3.228 9.058 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.164 -6.895 12.319 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.406 -2.730 11.291 1.00 0.00 H new ATOM 0 HH TYR A 42 4.062 -3.544 13.261 1.00 0.00 H new ATOM 643 N ALA A 43 1.993 -9.229 7.688 1.00 0.00 N ATOM 644 CA ALA A 43 1.177 -10.472 7.719 1.00 0.00 C ATOM 645 C ALA A 43 0.952 -10.956 6.311 1.00 0.00 C ATOM 646 O ALA A 43 1.381 -12.023 5.927 1.00 0.00 O ATOM 647 CB ALA A 43 -0.169 -10.193 8.387 1.00 0.00 C ATOM 0 H ALA A 43 2.992 -9.374 7.836 1.00 0.00 H new ATOM 0 HA ALA A 43 1.705 -11.237 8.288 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.762 -11.107 8.407 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.004 -9.846 9.407 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.702 -9.427 7.825 1.00 0.00 H new ATOM 653 N PHE A 44 0.293 -10.171 5.548 1.00 0.00 N ATOM 654 CA PHE A 44 0.009 -10.538 4.140 1.00 0.00 C ATOM 655 C PHE A 44 -0.519 -9.311 3.387 1.00 0.00 C ATOM 656 O PHE A 44 -1.327 -9.432 2.489 1.00 0.00 O ATOM 657 CB PHE A 44 -1.051 -11.649 4.103 1.00 0.00 C ATOM 658 CG PHE A 44 -0.402 -12.980 4.404 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.416 -13.588 3.449 1.00 0.00 C ATOM 660 CD2 PHE A 44 -0.610 -13.597 5.643 1.00 0.00 C ATOM 661 CE1 PHE A 44 1.028 -14.815 3.728 1.00 0.00 C ATOM 662 CE2 PHE A 44 0.002 -14.824 5.925 1.00 0.00 C ATOM 663 CZ PHE A 44 0.822 -15.433 4.966 1.00 0.00 C ATOM 0 H PHE A 44 -0.076 -9.265 5.836 1.00 0.00 H new ATOM 0 HA PHE A 44 0.926 -10.891 3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.835 -11.442 4.832 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.527 -11.679 3.123 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.576 -13.110 2.494 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.242 -13.127 6.381 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.659 -15.285 2.988 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -0.158 -15.301 6.881 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.295 -16.379 5.182 1.00 0.00 H new ATOM 673 N ALA A 45 -0.081 -8.123 3.745 1.00 0.00 N ATOM 674 CA ALA A 45 -0.586 -6.911 3.024 1.00 0.00 C ATOM 675 C ALA A 45 0.549 -5.902 2.840 1.00 0.00 C ATOM 676 O ALA A 45 1.445 -5.815 3.645 1.00 0.00 O ATOM 677 CB ALA A 45 -1.711 -6.269 3.838 1.00 0.00 C ATOM 0 H ALA A 45 0.591 -7.944 4.491 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.963 -7.207 2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.080 -5.387 3.315 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.524 -6.984 3.962 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.331 -5.978 4.817 1.00 0.00 H new ATOM 683 N CYS A 46 0.514 -5.127 1.787 1.00 0.00 N ATOM 684 CA CYS A 46 1.596 -4.123 1.579 1.00 0.00 C ATOM 685 C CYS A 46 1.411 -2.991 2.593 1.00 0.00 C ATOM 686 O CYS A 46 0.302 -2.633 2.940 1.00 0.00 O ATOM 687 CB CYS A 46 1.525 -3.562 0.157 1.00 0.00 C ATOM 688 SG CYS A 46 2.712 -4.439 -0.894 1.00 0.00 S ATOM 0 H CYS A 46 -0.210 -5.146 1.069 1.00 0.00 H new ATOM 0 HA CYS A 46 2.569 -4.594 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.517 -3.676 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.747 -2.495 0.163 1.00 0.00 H new ATOM 693 N TRP A 47 2.484 -2.433 3.077 1.00 0.00 N ATOM 694 CA TRP A 47 2.368 -1.337 4.080 1.00 0.00 C ATOM 695 C TRP A 47 3.352 -0.219 3.736 1.00 0.00 C ATOM 696 O TRP A 47 4.400 -0.451 3.166 1.00 0.00 O ATOM 697 CB TRP A 47 2.691 -1.896 5.472 1.00 0.00 C ATOM 698 CG TRP A 47 2.382 -0.871 6.519 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.068 0.280 6.702 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.329 -0.886 7.529 1.00 0.00 C ATOM 701 NE1 TRP A 47 2.504 0.974 7.758 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.429 0.296 8.299 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.307 -1.800 7.849 1.00 0.00 C ATOM 704 CZ2 TRP A 47 0.549 0.566 9.348 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.582 -1.530 8.909 1.00 0.00 C ATOM 706 CH2 TRP A 47 -0.460 -0.349 9.654 1.00 0.00 C ATOM 0 H TRP A 47 3.438 -2.688 2.822 1.00 0.00 H new ATOM 0 HA TRP A 47 1.354 -0.936 4.070 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.110 -2.800 5.654 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.743 -2.177 5.525 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.917 0.605 6.119 1.00 0.00 H new ATOM 0 HE1 TRP A 47 2.841 1.876 8.096 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.204 -2.712 7.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 0.648 1.477 9.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.362 -2.238 9.149 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.146 -0.147 10.464 1.00 0.00 H new ATOM 717 N CYS A 48 3.021 0.994 4.077 1.00 0.00 N ATOM 718 CA CYS A 48 3.931 2.132 3.770 1.00 0.00 C ATOM 719 C CYS A 48 3.837 3.163 4.893 1.00 0.00 C ATOM 720 O CYS A 48 2.866 3.211 5.620 1.00 0.00 O ATOM 721 CB CYS A 48 3.513 2.779 2.447 1.00 0.00 C ATOM 722 SG CYS A 48 2.953 1.496 1.295 1.00 0.00 S ATOM 0 H CYS A 48 2.157 1.247 4.556 1.00 0.00 H new ATOM 0 HA CYS A 48 4.956 1.771 3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.715 3.501 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.351 3.327 2.017 1.00 0.00 H new ATOM 727 N GLU A 49 4.836 3.986 5.046 1.00 0.00 N ATOM 728 CA GLU A 49 4.792 5.005 6.128 1.00 0.00 C ATOM 729 C GLU A 49 5.144 6.383 5.558 1.00 0.00 C ATOM 730 O GLU A 49 6.289 6.788 5.552 1.00 0.00 O ATOM 731 CB GLU A 49 5.794 4.629 7.224 1.00 0.00 C ATOM 732 CG GLU A 49 7.015 3.946 6.600 1.00 0.00 C ATOM 733 CD GLU A 49 6.877 2.427 6.734 1.00 0.00 C ATOM 734 OE1 GLU A 49 5.812 1.919 6.421 1.00 0.00 O ATOM 735 OE2 GLU A 49 7.837 1.799 7.147 1.00 0.00 O ATOM 0 H GLU A 49 5.678 3.997 4.470 1.00 0.00 H new ATOM 0 HA GLU A 49 3.788 5.040 6.550 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.104 5.521 7.768 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.323 3.963 7.947 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.102 4.222 5.549 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.926 4.284 7.094 1.00 0.00 H new ATOM 742 N GLY A 50 4.165 7.106 5.082 1.00 0.00 N ATOM 743 CA GLY A 50 4.441 8.457 4.514 1.00 0.00 C ATOM 744 C GLY A 50 3.494 8.728 3.343 1.00 0.00 C ATOM 745 O GLY A 50 3.888 9.257 2.322 1.00 0.00 O ATOM 0 H GLY A 50 3.186 6.819 5.062 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.311 9.219 5.283 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.476 8.516 4.178 1.00 0.00 H new ATOM 749 N LEU A 51 2.245 8.371 3.481 1.00 0.00 N ATOM 750 CA LEU A 51 1.273 8.611 2.371 1.00 0.00 C ATOM 751 C LEU A 51 0.048 9.360 2.926 1.00 0.00 C ATOM 752 O LEU A 51 -0.577 8.899 3.860 1.00 0.00 O ATOM 753 CB LEU A 51 0.807 7.269 1.765 1.00 0.00 C ATOM 754 CG LEU A 51 1.529 6.093 2.436 1.00 0.00 C ATOM 755 CD1 LEU A 51 0.849 4.784 2.036 1.00 0.00 C ATOM 756 CD2 LEU A 51 2.991 6.067 1.982 1.00 0.00 C ATOM 0 H LEU A 51 1.855 7.925 4.311 1.00 0.00 H new ATOM 0 HA LEU A 51 1.761 9.203 1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.270 7.161 1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.004 7.260 0.693 1.00 0.00 H new ATOM 0 HG LEU A 51 1.486 6.209 3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.361 3.948 2.512 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.192 4.802 2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.893 4.667 0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.505 5.232 2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.034 5.950 0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.477 7.001 2.265 1.00 0.00 H new ATOM 768 N PRO A 52 -0.261 10.498 2.336 1.00 0.00 N ATOM 769 CA PRO A 52 -1.407 11.310 2.770 1.00 0.00 C ATOM 770 C PRO A 52 -2.712 10.527 2.586 1.00 0.00 C ATOM 771 O PRO A 52 -2.782 9.589 1.818 1.00 0.00 O ATOM 772 CB PRO A 52 -1.388 12.544 1.856 1.00 0.00 C ATOM 773 CG PRO A 52 -0.206 12.369 0.859 1.00 0.00 C ATOM 774 CD PRO A 52 0.501 11.046 1.208 1.00 0.00 C ATOM 0 HA PRO A 52 -1.345 11.581 3.824 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.332 12.638 1.319 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.263 13.454 2.443 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -0.570 12.350 -0.168 1.00 0.00 H new ATOM 0 HG3 PRO A 52 0.488 13.206 0.936 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.499 10.361 0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.543 11.214 1.480 1.00 0.00 H new ATOM 782 N GLU A 53 -3.744 10.911 3.285 1.00 0.00 N ATOM 783 CA GLU A 53 -5.043 10.196 3.153 1.00 0.00 C ATOM 784 C GLU A 53 -5.622 10.434 1.756 1.00 0.00 C ATOM 785 O GLU A 53 -6.198 9.549 1.154 1.00 0.00 O ATOM 786 CB GLU A 53 -6.018 10.719 4.209 1.00 0.00 C ATOM 787 CG GLU A 53 -5.871 9.894 5.488 1.00 0.00 C ATOM 788 CD GLU A 53 -5.961 10.815 6.705 1.00 0.00 C ATOM 789 OE1 GLU A 53 -5.892 12.018 6.519 1.00 0.00 O ATOM 790 OE2 GLU A 53 -6.096 10.302 7.803 1.00 0.00 O ATOM 0 H GLU A 53 -3.743 11.690 3.943 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.887 9.127 3.299 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.818 11.770 4.416 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.041 10.656 3.838 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.652 9.135 5.535 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.916 9.369 5.486 1.00 0.00 H new ATOM 797 N SER A 54 -5.473 11.620 1.232 1.00 0.00 N ATOM 798 CA SER A 54 -6.015 11.904 -0.127 1.00 0.00 C ATOM 799 C SER A 54 -5.447 10.885 -1.121 1.00 0.00 C ATOM 800 O SER A 54 -6.175 10.257 -1.864 1.00 0.00 O ATOM 801 CB SER A 54 -5.613 13.318 -0.550 1.00 0.00 C ATOM 802 OG SER A 54 -6.784 14.112 -0.710 1.00 0.00 O ATOM 0 H SER A 54 -5.001 12.403 1.685 1.00 0.00 H new ATOM 0 HA SER A 54 -7.102 11.829 -0.113 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.958 13.762 0.200 1.00 0.00 H new ATOM 0 HB3 SER A 54 -5.052 13.285 -1.484 1.00 0.00 H new ATOM 0 HG SER A 54 -6.530 15.019 -0.979 1.00 0.00 H new ATOM 808 N THR A 55 -4.154 10.711 -1.133 1.00 0.00 N ATOM 809 CA THR A 55 -3.542 9.726 -2.073 1.00 0.00 C ATOM 810 C THR A 55 -4.316 8.399 -1.982 1.00 0.00 C ATOM 811 O THR A 55 -4.580 7.921 -0.898 1.00 0.00 O ATOM 812 CB THR A 55 -2.075 9.495 -1.678 1.00 0.00 C ATOM 813 OG1 THR A 55 -1.380 10.733 -1.709 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.416 8.520 -2.659 1.00 0.00 C ATOM 0 H THR A 55 -3.494 11.207 -0.534 1.00 0.00 H new ATOM 0 HA THR A 55 -3.587 10.107 -3.093 1.00 0.00 H new ATOM 0 HB THR A 55 -2.037 9.073 -0.674 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.418 10.571 -1.614 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.376 8.362 -2.372 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.947 7.568 -2.638 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.455 8.935 -3.666 1.00 0.00 H new ATOM 822 N PRO A 56 -4.657 7.841 -3.124 1.00 0.00 N ATOM 823 CA PRO A 56 -5.397 6.576 -3.173 1.00 0.00 C ATOM 824 C PRO A 56 -4.669 5.499 -2.357 1.00 0.00 C ATOM 825 O PRO A 56 -3.834 4.778 -2.864 1.00 0.00 O ATOM 826 CB PRO A 56 -5.445 6.204 -4.663 1.00 0.00 C ATOM 827 CG PRO A 56 -4.883 7.418 -5.460 1.00 0.00 C ATOM 828 CD PRO A 56 -4.332 8.424 -4.433 1.00 0.00 C ATOM 0 HA PRO A 56 -6.396 6.662 -2.746 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -4.852 5.310 -4.855 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -6.467 5.981 -4.971 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.097 7.098 -6.144 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -5.665 7.876 -6.065 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.257 8.559 -4.550 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.792 9.405 -4.554 1.00 0.00 H new ATOM 836 N THR A 57 -4.989 5.393 -1.095 1.00 0.00 N ATOM 837 CA THR A 57 -4.330 4.371 -0.233 1.00 0.00 C ATOM 838 C THR A 57 -5.270 4.025 0.926 1.00 0.00 C ATOM 839 O THR A 57 -5.759 4.896 1.618 1.00 0.00 O ATOM 840 CB THR A 57 -3.012 4.944 0.309 1.00 0.00 C ATOM 841 OG1 THR A 57 -2.063 5.006 -0.746 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.467 4.049 1.427 1.00 0.00 C ATOM 0 H THR A 57 -5.682 5.974 -0.623 1.00 0.00 H new ATOM 0 HA THR A 57 -4.116 3.470 -0.808 1.00 0.00 H new ATOM 0 HB THR A 57 -3.193 5.942 0.709 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.510 4.825 -1.599 1.00 0.00 H new ATOM 0 HG21 THR A 57 -1.533 4.465 1.803 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.194 3.997 2.238 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.287 3.048 1.036 1.00 0.00 H new ATOM 850 N TYR A 58 -5.535 2.760 1.133 1.00 0.00 N ATOM 851 CA TYR A 58 -6.455 2.353 2.242 1.00 0.00 C ATOM 852 C TYR A 58 -6.187 3.216 3.487 1.00 0.00 C ATOM 853 O TYR A 58 -5.048 3.496 3.806 1.00 0.00 O ATOM 854 CB TYR A 58 -6.208 0.881 2.589 1.00 0.00 C ATOM 855 CG TYR A 58 -7.527 0.149 2.682 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.147 -0.320 1.518 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.125 -0.067 3.930 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.364 -1.005 1.602 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.344 -0.751 4.012 1.00 0.00 C ATOM 860 CZ TYR A 58 -9.962 -1.221 2.848 1.00 0.00 C ATOM 861 OH TYR A 58 -11.162 -1.896 2.930 1.00 0.00 O ATOM 0 H TYR A 58 -5.155 1.990 0.583 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.487 2.492 1.921 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -5.578 0.419 1.829 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.672 0.806 3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -7.686 -0.153 0.556 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -7.646 0.294 4.828 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.842 -1.367 0.704 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.807 -0.916 4.974 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.438 -1.960 3.868 1.00 0.00 H new ATOM 871 N PRO A 59 -7.248 3.594 4.169 1.00 0.00 N ATOM 872 CA PRO A 59 -8.627 3.341 3.717 1.00 0.00 C ATOM 873 C PRO A 59 -8.945 4.181 2.472 1.00 0.00 C ATOM 874 O PRO A 59 -8.105 4.897 1.961 1.00 0.00 O ATOM 875 CB PRO A 59 -9.513 3.788 4.888 1.00 0.00 C ATOM 876 CG PRO A 59 -8.581 4.417 5.965 1.00 0.00 C ATOM 877 CD PRO A 59 -7.134 4.291 5.454 1.00 0.00 C ATOM 0 HA PRO A 59 -8.784 2.296 3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -10.255 4.512 4.553 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.059 2.940 5.301 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.839 5.463 6.132 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.697 3.904 6.920 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.671 5.270 5.333 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.515 3.730 6.154 1.00 0.00 H new ATOM 885 N LEU A 60 -10.156 4.103 1.988 1.00 0.00 N ATOM 886 CA LEU A 60 -10.535 4.899 0.788 1.00 0.00 C ATOM 887 C LEU A 60 -11.864 5.625 1.068 1.00 0.00 C ATOM 888 O LEU A 60 -12.831 5.002 1.460 1.00 0.00 O ATOM 889 CB LEU A 60 -10.701 3.968 -0.410 1.00 0.00 C ATOM 890 CG LEU A 60 -9.455 4.058 -1.293 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.330 2.788 -2.131 1.00 0.00 C ATOM 892 CD2 LEU A 60 -9.575 5.269 -2.221 1.00 0.00 C ATOM 0 H LEU A 60 -10.899 3.521 2.374 1.00 0.00 H new ATOM 0 HA LEU A 60 -9.757 5.630 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.848 2.942 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.587 4.245 -0.981 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.572 4.166 -0.663 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.442 2.853 -2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.245 1.924 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -10.213 2.679 -2.760 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -8.688 5.334 -2.851 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.459 5.160 -2.850 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.664 6.177 -1.625 1.00 0.00 H new ATOM 904 N PRO A 61 -11.871 6.925 0.860 1.00 0.00 N ATOM 905 CA PRO A 61 -13.070 7.753 1.086 1.00 0.00 C ATOM 906 C PRO A 61 -14.164 7.483 0.033 1.00 0.00 C ATOM 907 O PRO A 61 -15.157 8.179 -0.016 1.00 0.00 O ATOM 908 CB PRO A 61 -12.575 9.200 0.953 1.00 0.00 C ATOM 909 CG PRO A 61 -11.103 9.145 0.445 1.00 0.00 C ATOM 910 CD PRO A 61 -10.690 7.664 0.394 1.00 0.00 C ATOM 0 HA PRO A 61 -13.518 7.536 2.056 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -13.201 9.757 0.256 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.631 9.714 1.912 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -11.020 9.601 -0.542 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -10.446 9.704 1.111 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -10.411 7.366 -0.617 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.827 7.472 1.032 1.00 0.00 H new ATOM 918 N ASN A 62 -13.997 6.499 -0.813 1.00 0.00 N ATOM 919 CA ASN A 62 -15.046 6.239 -1.845 1.00 0.00 C ATOM 920 C ASN A 62 -15.328 4.736 -1.957 1.00 0.00 C ATOM 921 O ASN A 62 -15.694 4.246 -3.007 1.00 0.00 O ATOM 922 CB ASN A 62 -14.568 6.766 -3.198 1.00 0.00 C ATOM 923 CG ASN A 62 -13.131 6.309 -3.444 1.00 0.00 C ATOM 924 OD1 ASN A 62 -12.194 6.984 -3.065 1.00 0.00 O ATOM 925 ND2 ASN A 62 -12.915 5.181 -4.065 1.00 0.00 N ATOM 0 H ASN A 62 -13.192 5.872 -0.835 1.00 0.00 H new ATOM 0 HA ASN A 62 -15.963 6.749 -1.550 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -15.218 6.401 -3.993 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -14.623 7.854 -3.216 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -11.959 4.866 -4.232 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -13.702 4.615 -4.383 1.00 0.00 H new ATOM 932 N LYS A 63 -15.173 3.999 -0.891 1.00 0.00 N ATOM 933 CA LYS A 63 -15.450 2.534 -0.962 1.00 0.00 C ATOM 934 C LYS A 63 -14.942 1.843 0.305 1.00 0.00 C ATOM 935 O LYS A 63 -13.969 2.254 0.905 1.00 0.00 O ATOM 936 CB LYS A 63 -14.750 1.937 -2.186 1.00 0.00 C ATOM 937 CG LYS A 63 -15.791 1.609 -3.262 1.00 0.00 C ATOM 938 CD LYS A 63 -16.152 0.121 -3.192 1.00 0.00 C ATOM 939 CE LYS A 63 -14.920 -0.719 -3.532 1.00 0.00 C ATOM 940 NZ LYS A 63 -15.346 -2.059 -4.025 1.00 0.00 N ATOM 0 H LYS A 63 -14.869 4.343 0.020 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.526 2.380 -1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -14.016 2.641 -2.578 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -14.207 1.035 -1.904 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -16.684 2.217 -3.116 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -15.398 1.852 -4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -16.513 -0.130 -2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -16.960 -0.101 -3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.322 -0.215 -4.291 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -14.288 -0.829 -2.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.518 -2.577 -4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -15.780 -2.594 -3.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -16.038 -1.943 -4.792 1.00 0.00 H new ATOM 954 N SER A 64 -15.597 0.787 0.714 1.00 0.00 N ATOM 955 CA SER A 64 -15.159 0.061 1.937 1.00 0.00 C ATOM 956 C SER A 64 -15.176 -1.444 1.663 1.00 0.00 C ATOM 957 O SER A 64 -16.118 -2.136 1.999 1.00 0.00 O ATOM 958 CB SER A 64 -16.110 0.380 3.091 1.00 0.00 C ATOM 959 OG SER A 64 -17.323 -0.340 2.911 1.00 0.00 O ATOM 0 H SER A 64 -16.418 0.398 0.251 1.00 0.00 H new ATOM 0 HA SER A 64 -14.150 0.374 2.205 1.00 0.00 H new ATOM 0 HB2 SER A 64 -15.651 0.110 4.042 1.00 0.00 H new ATOM 0 HB3 SER A 64 -16.311 1.451 3.127 1.00 0.00 H new ATOM 0 HG SER A 64 -17.152 -1.300 3.010 1.00 0.00 H new ATOM 965 N CYS A 65 -14.145 -1.957 1.052 1.00 0.00 N ATOM 966 CA CYS A 65 -14.104 -3.415 0.752 1.00 0.00 C ATOM 967 C CYS A 65 -13.954 -4.200 2.055 1.00 0.00 C ATOM 968 O CYS A 65 -13.236 -5.186 2.049 1.00 0.00 O ATOM 969 CB CYS A 65 -12.918 -3.711 -0.165 1.00 0.00 C ATOM 970 SG CYS A 65 -13.090 -5.373 -0.861 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.558 -3.804 3.036 1.00 0.00 O ATOM 0 H CYS A 65 -13.328 -1.429 0.747 1.00 0.00 H new ATOM 0 HA CYS A 65 -15.028 -3.712 0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.871 -2.973 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.985 -3.634 0.394 1.00 0.00 H new TER 976 CYS A 65