USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 406 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 6 CYS SG : rot -134:sc= 0.179 USER MOD Set 1.2: A 9 CYS SG : rot 151:sc= 0.697 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -0.0977 K(o=0.79,f=-1.4) USER MOD Set 1.4: A 30 HIS : no HD1:sc= 0.00785 X(o=0.79,f=0.45) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00578 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -1.82 F(o=-2.6!,f=-1.8) USER MOD Single : A 17 SER OG : rot 180:sc=-0.00802 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 72:sc= 1.28 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.75 K(o=-0.75,f=-2.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.848 USER MOD Single : A 39 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.29) USER MOD Single : A 40 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.169) USER MOD Single : A 42 MET CE :methyl -157:sc= -6.16! (180deg=-9.26!) USER MOD Single : A 45 GLN : amide:sc= -0.115 X(o=-0.12,f=-0.12) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 48 SER OG : rot 180:sc= 0.0473 USER MOD Single : A 52 LYS NZ :NH3+ -151:sc= 0.996 (180deg=-0.396) USER MOD Single : A 53 THR OG1 : rot 108:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.899 10.555 -11.902 1.00 0.00 N ATOM 35 CA LYS A 3 -6.373 9.652 -10.810 1.00 0.00 C ATOM 36 C LYS A 3 -5.201 8.813 -10.271 1.00 0.00 C ATOM 37 O LYS A 3 -4.265 8.521 -10.991 1.00 0.00 O ATOM 38 CB LYS A 3 -7.421 8.752 -11.465 1.00 0.00 C ATOM 39 CG LYS A 3 -8.577 9.608 -11.988 1.00 0.00 C ATOM 40 CD LYS A 3 -9.862 8.778 -12.007 1.00 0.00 C ATOM 41 CE LYS A 3 -11.044 9.673 -12.387 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.089 9.639 -13.875 1.00 0.00 N ATOM 0 HA LYS A 3 -6.784 10.205 -9.965 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.972 8.190 -12.284 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.792 8.024 -10.744 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.708 10.486 -11.355 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.351 9.969 -12.991 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.768 7.960 -12.721 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.032 8.329 -11.028 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.974 9.303 -11.955 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.904 10.689 -12.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.875 10.230 -14.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.193 10.003 -14.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.230 8.660 -14.196 1.00 0.00 H new ATOM 56 N PHE A 4 -5.243 8.422 -9.012 1.00 0.00 N ATOM 57 CA PHE A 4 -4.125 7.604 -8.445 1.00 0.00 C ATOM 58 C PHE A 4 -4.600 6.162 -8.191 1.00 0.00 C ATOM 59 O PHE A 4 -5.787 5.899 -8.136 1.00 0.00 O ATOM 60 CB PHE A 4 -3.745 8.299 -7.131 1.00 0.00 C ATOM 61 CG PHE A 4 -2.618 7.547 -6.460 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.304 7.695 -6.919 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.889 6.703 -5.378 1.00 0.00 C ATOM 64 CE1 PHE A 4 -0.262 6.997 -6.297 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.850 6.004 -4.756 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.535 6.150 -5.215 1.00 0.00 C ATOM 0 H PHE A 4 -5.999 8.635 -8.361 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.274 7.538 -9.122 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.442 9.327 -7.328 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.610 8.343 -6.469 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.094 8.348 -7.753 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.903 6.591 -5.022 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.752 7.111 -6.651 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.062 5.352 -3.922 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.268 5.610 -4.735 1.00 0.00 H new ATOM 76 N TYR A 5 -3.685 5.222 -8.044 1.00 0.00 N ATOM 77 CA TYR A 5 -4.094 3.804 -7.804 1.00 0.00 C ATOM 78 C TYR A 5 -3.221 3.177 -6.700 1.00 0.00 C ATOM 79 O TYR A 5 -2.015 3.333 -6.698 1.00 0.00 O ATOM 80 CB TYR A 5 -3.854 3.105 -9.149 1.00 0.00 C ATOM 81 CG TYR A 5 -4.176 1.632 -9.038 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.419 1.221 -8.545 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.228 0.677 -9.427 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.717 -0.143 -8.442 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.524 -0.686 -9.324 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.769 -1.097 -8.831 1.00 0.00 C ATOM 87 OH TYR A 5 -5.061 -2.442 -8.729 1.00 0.00 O ATOM 0 H TYR A 5 -2.678 5.381 -8.081 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.128 3.715 -7.471 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.473 3.563 -9.920 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.816 3.236 -9.455 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.150 1.957 -8.243 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.268 0.993 -9.807 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.678 -0.459 -8.063 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.793 -1.422 -9.625 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.295 -2.968 -9.042 1.00 0.00 H new ATOM 97 N CYS A 6 -3.818 2.462 -5.766 1.00 0.00 N ATOM 98 CA CYS A 6 -3.011 1.824 -4.681 1.00 0.00 C ATOM 99 C CYS A 6 -3.136 0.295 -4.763 1.00 0.00 C ATOM 100 O CYS A 6 -4.045 -0.282 -4.196 1.00 0.00 O ATOM 101 CB CYS A 6 -3.612 2.333 -3.367 1.00 0.00 C ATOM 102 SG CYS A 6 -2.577 1.789 -1.984 1.00 0.00 S ATOM 0 H CYS A 6 -4.823 2.297 -5.713 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.952 2.071 -4.763 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.677 3.421 -3.381 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.627 1.954 -3.247 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.332 1.320 -1.035 1.00 0.00 H new ATOM 107 N ASP A 7 -2.233 -0.375 -5.460 1.00 0.00 N ATOM 108 CA ASP A 7 -2.325 -1.883 -5.557 1.00 0.00 C ATOM 109 C ASP A 7 -2.448 -2.506 -4.151 1.00 0.00 C ATOM 110 O ASP A 7 -3.153 -3.480 -3.965 1.00 0.00 O ATOM 111 CB ASP A 7 -1.035 -2.365 -6.243 1.00 0.00 C ATOM 112 CG ASP A 7 0.184 -1.901 -5.444 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.673 -2.678 -4.640 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.609 -0.775 -5.649 1.00 0.00 O ATOM 0 H ASP A 7 -1.449 0.047 -5.958 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.205 -2.183 -6.126 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.038 -3.452 -6.320 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.985 -1.974 -7.259 1.00 0.00 H new ATOM 119 N TYR A 8 -1.787 -1.941 -3.156 1.00 0.00 N ATOM 120 CA TYR A 8 -1.904 -2.512 -1.766 1.00 0.00 C ATOM 121 C TYR A 8 -3.373 -2.473 -1.302 1.00 0.00 C ATOM 122 O TYR A 8 -3.814 -3.339 -0.569 1.00 0.00 O ATOM 123 CB TYR A 8 -1.044 -1.626 -0.848 1.00 0.00 C ATOM 124 CG TYR A 8 0.414 -1.785 -1.206 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.127 -2.896 -0.745 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.052 -0.824 -2.000 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.480 -3.047 -1.075 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.404 -0.974 -2.330 1.00 0.00 C ATOM 129 CZ TYR A 8 3.118 -2.086 -1.867 1.00 0.00 C ATOM 130 OH TYR A 8 4.450 -2.235 -2.194 1.00 0.00 O ATOM 0 H TYR A 8 -1.182 -1.124 -3.244 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.569 -3.549 -1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.342 -0.583 -0.951 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.205 -1.902 0.194 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.634 -3.638 -0.134 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.501 0.033 -2.358 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.031 -3.905 -0.718 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.896 -0.232 -2.942 1.00 0.00 H new ATOM 0 HH TYR A 8 4.737 -1.481 -2.750 1.00 0.00 H new ATOM 140 N CYS A 9 -4.137 -1.479 -1.719 1.00 0.00 N ATOM 141 CA CYS A 9 -5.576 -1.407 -1.290 1.00 0.00 C ATOM 142 C CYS A 9 -6.529 -2.030 -2.333 1.00 0.00 C ATOM 143 O CYS A 9 -7.724 -2.087 -2.106 1.00 0.00 O ATOM 144 CB CYS A 9 -5.881 0.089 -1.135 1.00 0.00 C ATOM 145 SG CYS A 9 -5.254 0.670 0.457 1.00 0.00 S ATOM 0 H CYS A 9 -3.828 -0.724 -2.331 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.727 -1.968 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.419 0.651 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.955 0.261 -1.199 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.936 1.927 0.366 1.00 0.00 H new ATOM 150 N ASP A 10 -6.041 -2.495 -3.477 1.00 0.00 N ATOM 151 CA ASP A 10 -6.958 -3.096 -4.503 1.00 0.00 C ATOM 152 C ASP A 10 -8.104 -2.121 -4.836 1.00 0.00 C ATOM 153 O ASP A 10 -9.237 -2.528 -5.007 1.00 0.00 O ATOM 154 CB ASP A 10 -7.507 -4.376 -3.864 1.00 0.00 C ATOM 155 CG ASP A 10 -7.846 -5.388 -4.960 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.055 -6.293 -5.168 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.892 -5.242 -5.571 1.00 0.00 O ATOM 0 H ASP A 10 -5.054 -2.481 -3.735 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.438 -3.305 -5.438 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.771 -4.798 -3.179 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.396 -4.149 -3.276 1.00 0.00 H new ATOM 162 N THR A 11 -7.814 -0.838 -4.931 1.00 0.00 N ATOM 163 CA THR A 11 -8.888 0.151 -5.253 1.00 0.00 C ATOM 164 C THR A 11 -8.318 1.293 -6.113 1.00 0.00 C ATOM 165 O THR A 11 -7.120 1.382 -6.310 1.00 0.00 O ATOM 166 CB THR A 11 -9.394 0.669 -3.896 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.507 1.524 -4.108 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.293 1.445 -3.162 1.00 0.00 C ATOM 0 H THR A 11 -6.884 -0.441 -4.799 1.00 0.00 H new ATOM 0 HA THR A 11 -9.699 -0.295 -5.828 1.00 0.00 H new ATOM 0 HB THR A 11 -9.685 -0.185 -3.284 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.834 1.855 -3.246 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.675 1.801 -2.205 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.439 0.790 -2.991 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.982 2.296 -3.768 1.00 0.00 H new ATOM 176 N TYR A 12 -9.161 2.160 -6.631 1.00 0.00 N ATOM 177 CA TYR A 12 -8.653 3.278 -7.481 1.00 0.00 C ATOM 178 C TYR A 12 -8.993 4.637 -6.846 1.00 0.00 C ATOM 179 O TYR A 12 -10.073 4.821 -6.315 1.00 0.00 O ATOM 180 CB TYR A 12 -9.379 3.107 -8.813 1.00 0.00 C ATOM 181 CG TYR A 12 -8.602 3.792 -9.910 1.00 0.00 C ATOM 182 CD1 TYR A 12 -9.033 5.025 -10.411 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.453 3.189 -10.430 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.313 5.656 -11.432 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.731 3.818 -11.450 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.161 5.053 -11.952 1.00 0.00 C ATOM 187 OH TYR A 12 -6.450 5.674 -12.958 1.00 0.00 O ATOM 0 H TYR A 12 -10.172 2.138 -6.500 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.569 3.254 -7.595 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.493 2.047 -9.042 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.382 3.528 -8.748 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.921 5.490 -10.010 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.122 2.236 -10.044 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.646 6.608 -11.819 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.843 3.352 -11.850 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.678 5.122 -13.202 1.00 0.00 H new ATOM 197 N LEU A 13 -8.088 5.594 -6.903 1.00 0.00 N ATOM 198 CA LEU A 13 -8.384 6.939 -6.305 1.00 0.00 C ATOM 199 C LEU A 13 -8.876 7.895 -7.403 1.00 0.00 C ATOM 200 O LEU A 13 -8.767 7.597 -8.577 1.00 0.00 O ATOM 201 CB LEU A 13 -7.062 7.437 -5.701 1.00 0.00 C ATOM 202 CG LEU A 13 -6.810 6.728 -4.367 1.00 0.00 C ATOM 203 CD1 LEU A 13 -6.067 5.414 -4.619 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.959 7.626 -3.462 1.00 0.00 C ATOM 0 H LEU A 13 -7.168 5.502 -7.333 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.163 6.886 -5.545 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.239 7.243 -6.389 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.103 8.516 -5.550 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.764 6.521 -3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.888 4.910 -3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.670 4.773 -5.262 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.114 5.622 -5.105 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.780 7.121 -2.513 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.006 7.833 -3.948 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.485 8.563 -3.281 1.00 0.00 H new ATOM 216 N THR A 14 -9.427 9.037 -7.037 1.00 0.00 N ATOM 217 CA THR A 14 -9.929 9.989 -8.087 1.00 0.00 C ATOM 218 C THR A 14 -8.929 11.134 -8.349 1.00 0.00 C ATOM 219 O THR A 14 -8.871 11.655 -9.448 1.00 0.00 O ATOM 220 CB THR A 14 -11.277 10.530 -7.567 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.884 11.318 -8.580 1.00 0.00 O ATOM 222 CG2 THR A 14 -11.080 11.390 -6.310 1.00 0.00 C ATOM 0 H THR A 14 -9.549 9.346 -6.072 1.00 0.00 H new ATOM 0 HA THR A 14 -10.049 9.481 -9.044 1.00 0.00 H new ATOM 0 HB THR A 14 -11.913 9.683 -7.310 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.742 11.663 -8.256 1.00 0.00 H new ATOM 0 HG21 THR A 14 -12.047 11.758 -5.966 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.620 10.788 -5.526 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.433 12.235 -6.545 1.00 0.00 H new ATOM 230 N HIS A 15 -8.146 11.541 -7.367 1.00 0.00 N ATOM 231 CA HIS A 15 -7.175 12.655 -7.603 1.00 0.00 C ATOM 232 C HIS A 15 -5.732 12.133 -7.523 1.00 0.00 C ATOM 233 O HIS A 15 -5.441 11.220 -6.774 1.00 0.00 O ATOM 234 CB HIS A 15 -7.440 13.669 -6.486 1.00 0.00 C ATOM 235 CG HIS A 15 -8.851 14.181 -6.591 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.830 14.371 -5.646 1.00 0.00 N flip ATOM 237 CD2 HIS A 15 -9.409 14.572 -7.798 1.00 0.00 C flip ATOM 238 CE1 HIS A 15 -10.977 14.872 -6.254 1.00 0.00 C flip ATOM 239 NE2 HIS A 15 -10.670 14.973 -7.550 1.00 0.00 N flip ATOM 0 H HIS A 15 -8.141 11.151 -6.425 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.298 13.099 -8.591 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.283 13.202 -5.513 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.736 14.498 -6.559 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.921 14.558 -8.761 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.914 15.125 -5.780 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.313 15.313 -8.265 1.00 0.00 H new ATOM 247 N ASP A 16 -4.824 12.706 -8.287 1.00 0.00 N ATOM 248 CA ASP A 16 -3.406 12.242 -8.246 1.00 0.00 C ATOM 249 C ASP A 16 -2.476 13.435 -7.980 1.00 0.00 C ATOM 250 O ASP A 16 -2.079 14.130 -8.897 1.00 0.00 O ATOM 251 CB ASP A 16 -3.149 11.652 -9.634 1.00 0.00 C ATOM 252 CG ASP A 16 -1.710 11.133 -9.717 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.337 10.339 -8.870 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.008 11.539 -10.628 1.00 0.00 O ATOM 0 H ASP A 16 -5.010 13.473 -8.934 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.223 11.514 -7.456 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.850 10.841 -9.830 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.317 12.410 -10.399 1.00 0.00 H new ATOM 259 N SER A 17 -2.130 13.686 -6.735 1.00 0.00 N ATOM 260 CA SER A 17 -1.234 14.841 -6.422 1.00 0.00 C ATOM 261 C SER A 17 -0.334 14.507 -5.221 1.00 0.00 C ATOM 262 O SER A 17 -0.450 13.441 -4.650 1.00 0.00 O ATOM 263 CB SER A 17 -2.186 15.993 -6.086 1.00 0.00 C ATOM 264 OG SER A 17 -2.113 16.975 -7.111 1.00 0.00 O ATOM 0 H SER A 17 -2.431 13.140 -5.927 1.00 0.00 H new ATOM 0 HA SER A 17 -0.569 15.090 -7.249 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.207 15.622 -5.994 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.919 16.433 -5.125 1.00 0.00 H new ATOM 0 HG SER A 17 -2.722 17.713 -6.901 1.00 0.00 H new ATOM 270 N PRO A 18 0.538 15.427 -4.867 1.00 0.00 N ATOM 271 CA PRO A 18 1.446 15.193 -3.716 1.00 0.00 C ATOM 272 C PRO A 18 0.670 15.207 -2.383 1.00 0.00 C ATOM 273 O PRO A 18 1.076 14.566 -1.432 1.00 0.00 O ATOM 274 CB PRO A 18 2.436 16.354 -3.792 1.00 0.00 C ATOM 275 CG PRO A 18 1.712 17.432 -4.532 1.00 0.00 C ATOM 276 CD PRO A 18 0.763 16.749 -5.480 1.00 0.00 C ATOM 0 HA PRO A 18 1.936 14.220 -3.757 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.730 16.688 -2.797 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.348 16.062 -4.313 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.170 18.078 -3.841 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.413 18.065 -5.076 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.169 17.305 -5.582 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.192 16.659 -6.478 1.00 0.00 H new ATOM 284 N SER A 19 -0.441 15.919 -2.298 1.00 0.00 N ATOM 285 CA SER A 19 -1.214 15.937 -1.009 1.00 0.00 C ATOM 286 C SER A 19 -2.281 14.829 -1.017 1.00 0.00 C ATOM 287 O SER A 19 -2.513 14.188 -0.008 1.00 0.00 O ATOM 288 CB SER A 19 -1.876 17.319 -0.923 1.00 0.00 C ATOM 289 OG SER A 19 -1.831 17.778 0.422 1.00 0.00 O ATOM 0 H SER A 19 -0.837 16.478 -3.054 1.00 0.00 H new ATOM 0 HA SER A 19 -0.565 15.758 -0.152 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.361 18.023 -1.577 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.909 17.262 -1.266 1.00 0.00 H new ATOM 0 HG SER A 19 -2.251 18.661 0.480 1.00 0.00 H new ATOM 295 N VAL A 20 -2.934 14.590 -2.140 1.00 0.00 N ATOM 296 CA VAL A 20 -3.983 13.504 -2.173 1.00 0.00 C ATOM 297 C VAL A 20 -3.325 12.144 -1.889 1.00 0.00 C ATOM 298 O VAL A 20 -3.797 11.391 -1.057 1.00 0.00 O ATOM 299 CB VAL A 20 -4.597 13.520 -3.587 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.665 12.422 -3.711 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.237 14.890 -3.851 1.00 0.00 C ATOM 0 H VAL A 20 -2.791 15.088 -3.019 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.752 13.669 -1.418 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.811 13.335 -4.319 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.093 12.442 -4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.209 11.449 -3.530 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.452 12.596 -2.977 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.671 14.902 -4.851 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.018 15.075 -3.114 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.477 15.667 -3.776 1.00 0.00 H new ATOM 311 N ARG A 21 -2.239 11.818 -2.568 1.00 0.00 N ATOM 312 CA ARG A 21 -1.568 10.490 -2.308 1.00 0.00 C ATOM 313 C ARG A 21 -1.183 10.388 -0.825 1.00 0.00 C ATOM 314 O ARG A 21 -1.474 9.402 -0.175 1.00 0.00 O ATOM 315 CB ARG A 21 -0.310 10.444 -3.189 1.00 0.00 C ATOM 316 CG ARG A 21 -0.701 10.073 -4.621 1.00 0.00 C ATOM 317 CD ARG A 21 0.449 10.418 -5.571 1.00 0.00 C ATOM 318 NE ARG A 21 1.589 9.571 -5.122 1.00 0.00 N ATOM 319 CZ ARG A 21 2.730 10.124 -4.811 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.655 10.265 -5.719 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.945 10.536 -3.591 1.00 0.00 N ATOM 0 H ARG A 21 -1.795 12.401 -3.278 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.232 9.658 -2.542 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.191 11.412 -3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.397 9.715 -2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.931 9.009 -4.682 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.603 10.611 -4.914 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.183 10.205 -6.606 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.700 11.477 -5.518 1.00 0.00 H new ATOM 0 HE ARG A 21 1.478 8.559 -5.058 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.487 9.943 -6.672 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.546 10.697 -5.476 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.221 10.426 -2.881 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.837 10.968 -3.348 1.00 0.00 H new ATOM 335 N LYS A 22 -0.547 11.407 -0.275 1.00 0.00 N ATOM 336 CA LYS A 22 -0.178 11.347 1.186 1.00 0.00 C ATOM 337 C LYS A 22 -1.466 11.245 2.016 1.00 0.00 C ATOM 338 O LYS A 22 -1.538 10.480 2.958 1.00 0.00 O ATOM 339 CB LYS A 22 0.571 12.648 1.519 1.00 0.00 C ATOM 340 CG LYS A 22 1.623 12.370 2.595 1.00 0.00 C ATOM 341 CD LYS A 22 2.080 13.692 3.215 1.00 0.00 C ATOM 342 CE LYS A 22 1.037 14.173 4.225 1.00 0.00 C ATOM 343 NZ LYS A 22 1.555 13.735 5.551 1.00 0.00 N ATOM 0 H LYS A 22 -0.273 12.260 -0.763 1.00 0.00 H new ATOM 0 HA LYS A 22 0.450 10.484 1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.048 13.045 0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.131 13.405 1.869 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.208 11.719 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.474 11.847 2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.044 13.561 3.707 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.219 14.442 2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.919 15.256 4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.059 13.738 4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.893 14.029 6.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.651 12.699 5.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.484 14.170 5.722 1.00 0.00 H new ATOM 357 N THR A 23 -2.502 11.990 1.656 1.00 0.00 N ATOM 358 CA THR A 23 -3.801 11.891 2.424 1.00 0.00 C ATOM 359 C THR A 23 -4.236 10.412 2.458 1.00 0.00 C ATOM 360 O THR A 23 -4.631 9.900 3.489 1.00 0.00 O ATOM 361 CB THR A 23 -4.829 12.757 1.660 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.461 14.128 1.774 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.233 12.570 2.243 1.00 0.00 C ATOM 0 H THR A 23 -2.504 12.650 0.878 1.00 0.00 H new ATOM 0 HA THR A 23 -3.709 12.241 3.452 1.00 0.00 H new ATOM 0 HB THR A 23 -4.836 12.450 0.614 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.663 14.299 1.231 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.941 13.188 1.691 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.524 11.523 2.161 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.234 12.866 3.292 1.00 0.00 H new ATOM 371 N HIS A 24 -4.127 9.717 1.342 1.00 0.00 N ATOM 372 CA HIS A 24 -4.495 8.260 1.335 1.00 0.00 C ATOM 373 C HIS A 24 -3.547 7.502 2.284 1.00 0.00 C ATOM 374 O HIS A 24 -3.963 6.606 2.996 1.00 0.00 O ATOM 375 CB HIS A 24 -4.306 7.764 -0.114 1.00 0.00 C ATOM 376 CG HIS A 24 -4.593 6.287 -0.184 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.869 5.781 -0.363 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.772 5.195 -0.060 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.779 4.438 -0.335 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.519 4.029 -0.152 1.00 0.00 N ATOM 0 H HIS A 24 -3.804 10.091 0.450 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.520 8.097 1.667 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.973 8.306 -0.785 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.287 7.963 -0.447 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.721 6.326 -0.492 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.703 5.237 0.087 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.622 3.772 -0.447 1.00 0.00 H new ATOM 388 N CYS A 25 -2.275 7.853 2.299 1.00 0.00 N ATOM 389 CA CYS A 25 -1.311 7.147 3.201 1.00 0.00 C ATOM 390 C CYS A 25 -1.143 7.924 4.517 1.00 0.00 C ATOM 391 O CYS A 25 -0.037 8.244 4.914 1.00 0.00 O ATOM 392 CB CYS A 25 0.011 7.115 2.428 1.00 0.00 C ATOM 393 SG CYS A 25 1.051 5.774 3.058 1.00 0.00 S ATOM 0 H CYS A 25 -1.870 8.594 1.727 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.655 6.147 3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.181 6.971 1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.528 8.069 2.532 1.00 0.00 H new ATOM 0 HG CYS A 25 2.171 5.748 2.399 1.00 0.00 H new ATOM 399 N SER A 26 -2.226 8.230 5.201 1.00 0.00 N ATOM 400 CA SER A 26 -2.110 8.981 6.486 1.00 0.00 C ATOM 401 C SER A 26 -2.641 8.131 7.651 1.00 0.00 C ATOM 402 O SER A 26 -3.270 8.647 8.556 1.00 0.00 O ATOM 403 CB SER A 26 -2.974 10.227 6.295 1.00 0.00 C ATOM 404 OG SER A 26 -2.325 11.343 6.889 1.00 0.00 O ATOM 0 H SER A 26 -3.178 7.991 4.922 1.00 0.00 H new ATOM 0 HA SER A 26 -1.077 9.233 6.724 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.139 10.410 5.233 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.954 10.077 6.749 1.00 0.00 H new ATOM 0 HG SER A 26 -2.876 12.145 6.767 1.00 0.00 H new ATOM 410 N GLY A 27 -2.400 6.833 7.642 1.00 0.00 N ATOM 411 CA GLY A 27 -2.902 5.977 8.754 1.00 0.00 C ATOM 412 C GLY A 27 -1.947 4.800 8.984 1.00 0.00 C ATOM 413 O GLY A 27 -1.648 4.057 8.069 1.00 0.00 O ATOM 0 H GLY A 27 -1.881 6.341 6.915 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.991 6.567 9.666 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.899 5.606 8.516 1.00 0.00 H new ATOM 417 N ARG A 28 -1.481 4.603 10.203 1.00 0.00 N ATOM 418 CA ARG A 28 -0.562 3.434 10.467 1.00 0.00 C ATOM 419 C ARG A 28 -1.226 2.120 9.998 1.00 0.00 C ATOM 420 O ARG A 28 -0.546 1.183 9.624 1.00 0.00 O ATOM 421 CB ARG A 28 -0.326 3.399 11.987 1.00 0.00 C ATOM 422 CG ARG A 28 0.624 2.249 12.339 1.00 0.00 C ATOM 423 CD ARG A 28 -0.187 1.031 12.790 1.00 0.00 C ATOM 424 NE ARG A 28 0.714 -0.134 12.568 1.00 0.00 N ATOM 425 CZ ARG A 28 1.459 -0.578 13.543 1.00 0.00 C ATOM 426 NH1 ARG A 28 0.951 -1.378 14.440 1.00 0.00 N ATOM 427 NH2 ARG A 28 2.712 -0.221 13.622 1.00 0.00 N ATOM 0 H ARG A 28 -1.691 5.187 11.012 1.00 0.00 H new ATOM 0 HA ARG A 28 0.378 3.539 9.926 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.097 4.347 12.320 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.275 3.272 12.509 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.235 1.991 11.474 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.306 2.557 13.131 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.474 1.114 13.838 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.107 0.934 12.214 1.00 0.00 H new ATOM 0 HE ARG A 28 0.749 -0.585 11.654 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.028 -1.656 14.379 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.533 -1.725 15.202 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.109 0.405 12.922 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.294 -0.568 14.384 1.00 0.00 H new ATOM 441 N LYS A 29 -2.549 2.043 10.006 1.00 0.00 N ATOM 442 CA LYS A 29 -3.228 0.777 9.545 1.00 0.00 C ATOM 443 C LYS A 29 -2.805 0.430 8.106 1.00 0.00 C ATOM 444 O LYS A 29 -2.721 -0.732 7.756 1.00 0.00 O ATOM 445 CB LYS A 29 -4.742 1.042 9.598 1.00 0.00 C ATOM 446 CG LYS A 29 -5.500 -0.239 9.244 1.00 0.00 C ATOM 447 CD LYS A 29 -6.995 0.064 9.139 1.00 0.00 C ATOM 448 CE LYS A 29 -7.597 0.164 10.543 1.00 0.00 C ATOM 449 NZ LYS A 29 -9.028 -0.216 10.376 1.00 0.00 N ATOM 0 H LYS A 29 -3.176 2.789 10.307 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.950 -0.064 10.181 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.027 1.382 10.594 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.007 1.838 8.901 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.133 -0.642 8.300 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.325 -1.000 10.005 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.150 0.998 8.598 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.497 -0.720 8.572 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.090 -0.504 11.239 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.501 1.173 10.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.509 -0.171 11.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.487 0.442 9.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.089 -1.184 10.000 1.00 0.00 H new ATOM 463 N HIS A 30 -2.545 1.419 7.260 1.00 0.00 N ATOM 464 CA HIS A 30 -2.133 1.106 5.836 1.00 0.00 C ATOM 465 C HIS A 30 -1.001 0.062 5.808 1.00 0.00 C ATOM 466 O HIS A 30 -0.980 -0.804 4.955 1.00 0.00 O ATOM 467 CB HIS A 30 -1.639 2.423 5.217 1.00 0.00 C ATOM 468 CG HIS A 30 -1.727 2.337 3.717 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.607 2.211 2.910 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.800 2.356 2.865 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.031 2.161 1.633 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.364 2.247 1.549 1.00 0.00 N ATOM 0 H HIS A 30 -2.599 2.411 7.489 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.974 0.692 5.280 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.241 3.256 5.580 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.610 2.617 5.521 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.832 2.443 3.171 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.375 2.063 0.780 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.935 2.235 0.704 1.00 0.00 H new ATOM 480 N LYS A 31 -0.065 0.126 6.739 1.00 0.00 N ATOM 481 CA LYS A 31 1.050 -0.892 6.743 1.00 0.00 C ATOM 482 C LYS A 31 0.457 -2.300 6.890 1.00 0.00 C ATOM 483 O LYS A 31 0.678 -3.154 6.053 1.00 0.00 O ATOM 484 CB LYS A 31 1.952 -0.565 7.944 1.00 0.00 C ATOM 485 CG LYS A 31 3.379 -1.036 7.656 1.00 0.00 C ATOM 486 CD LYS A 31 4.376 -0.094 8.335 1.00 0.00 C ATOM 487 CE LYS A 31 4.658 -0.581 9.760 1.00 0.00 C ATOM 488 NZ LYS A 31 5.985 -1.253 9.681 1.00 0.00 N ATOM 0 H LYS A 31 -0.024 0.824 7.482 1.00 0.00 H new ATOM 0 HA LYS A 31 1.621 -0.860 5.815 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.944 0.508 8.136 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.571 -1.053 8.841 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.518 -2.054 8.021 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.556 -1.056 6.581 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.303 -0.056 7.763 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.975 0.919 8.359 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.678 0.250 10.465 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.886 -1.270 10.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.248 -1.614 10.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.934 -2.044 9.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.701 -0.571 9.360 1.00 0.00 H new ATOM 502 N GLU A 32 -0.313 -2.547 7.934 1.00 0.00 N ATOM 503 CA GLU A 32 -0.932 -3.914 8.091 1.00 0.00 C ATOM 504 C GLU A 32 -1.813 -4.215 6.866 1.00 0.00 C ATOM 505 O GLU A 32 -1.834 -5.326 6.374 1.00 0.00 O ATOM 506 CB GLU A 32 -1.789 -3.874 9.367 1.00 0.00 C ATOM 507 CG GLU A 32 -0.883 -3.996 10.594 1.00 0.00 C ATOM 508 CD GLU A 32 -1.663 -4.637 11.742 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.494 -3.957 12.322 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.415 -5.798 12.024 1.00 0.00 O ATOM 0 H GLU A 32 -0.536 -1.877 8.670 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.172 -4.692 8.165 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.354 -2.943 9.410 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.515 -4.687 9.356 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.007 -4.599 10.354 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.521 -3.012 10.891 1.00 0.00 H new ATOM 517 N ASN A 33 -2.531 -3.228 6.359 1.00 0.00 N ATOM 518 CA ASN A 33 -3.393 -3.474 5.146 1.00 0.00 C ATOM 519 C ASN A 33 -2.536 -4.019 3.987 1.00 0.00 C ATOM 520 O ASN A 33 -2.981 -4.862 3.232 1.00 0.00 O ATOM 521 CB ASN A 33 -4.003 -2.116 4.759 1.00 0.00 C ATOM 522 CG ASN A 33 -5.216 -1.827 5.653 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.844 -2.740 6.150 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.578 -0.588 5.884 1.00 0.00 N ATOM 0 H ASN A 33 -2.557 -2.277 6.727 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.169 -4.209 5.358 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.260 -1.327 4.870 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.304 -2.126 3.711 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.384 -0.395 6.479 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.054 0.182 5.469 1.00 0.00 H new ATOM 531 N VAL A 34 -1.306 -3.550 3.839 1.00 0.00 N ATOM 532 CA VAL A 34 -0.438 -4.067 2.715 1.00 0.00 C ATOM 533 C VAL A 34 -0.321 -5.606 2.792 1.00 0.00 C ATOM 534 O VAL A 34 -0.269 -6.268 1.772 1.00 0.00 O ATOM 535 CB VAL A 34 0.941 -3.385 2.881 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.993 -4.041 1.968 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.802 -1.904 2.510 1.00 0.00 C ATOM 0 H VAL A 34 -0.873 -2.845 4.436 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.864 -3.836 1.738 1.00 0.00 H new ATOM 0 HB VAL A 34 1.269 -3.494 3.915 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.953 -3.544 2.103 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.091 -5.096 2.225 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.680 -3.949 0.928 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.767 -1.409 2.622 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.468 -1.818 1.476 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.073 -1.431 3.168 1.00 0.00 H new ATOM 547 N LYS A 35 -0.281 -6.186 3.981 1.00 0.00 N ATOM 548 CA LYS A 35 -0.168 -7.693 4.074 1.00 0.00 C ATOM 549 C LYS A 35 -1.271 -8.359 3.234 1.00 0.00 C ATOM 550 O LYS A 35 -1.027 -9.340 2.557 1.00 0.00 O ATOM 551 CB LYS A 35 -0.336 -8.065 5.555 1.00 0.00 C ATOM 552 CG LYS A 35 1.023 -8.002 6.255 1.00 0.00 C ATOM 553 CD LYS A 35 1.038 -8.984 7.430 1.00 0.00 C ATOM 554 CE LYS A 35 1.415 -10.378 6.926 1.00 0.00 C ATOM 555 NZ LYS A 35 1.769 -11.147 8.153 1.00 0.00 N ATOM 0 H LYS A 35 -0.321 -5.694 4.874 1.00 0.00 H new ATOM 0 HA LYS A 35 0.794 -8.035 3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.036 -7.382 6.035 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.757 -9.067 5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.818 -8.248 5.551 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.214 -6.990 6.611 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.752 -8.653 8.185 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.059 -9.011 7.908 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.585 -10.843 6.394 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.254 -10.334 6.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.039 -12.116 7.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.566 -10.684 8.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.949 -11.178 8.792 1.00 0.00 H new ATOM 569 N ASP A 36 -2.477 -7.827 3.258 1.00 0.00 N ATOM 570 CA ASP A 36 -3.579 -8.441 2.431 1.00 0.00 C ATOM 571 C ASP A 36 -3.176 -8.492 0.944 1.00 0.00 C ATOM 572 O ASP A 36 -3.605 -9.373 0.221 1.00 0.00 O ATOM 573 CB ASP A 36 -4.817 -7.547 2.609 1.00 0.00 C ATOM 574 CG ASP A 36 -6.009 -8.173 1.881 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.911 -8.641 2.555 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.998 -8.173 0.661 1.00 0.00 O ATOM 0 H ASP A 36 -2.745 -7.008 3.804 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.779 -9.463 2.753 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.045 -7.430 3.668 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.619 -6.551 2.214 1.00 0.00 H new ATOM 581 N TYR A 37 -2.358 -7.564 0.473 1.00 0.00 N ATOM 582 CA TYR A 37 -1.953 -7.599 -0.979 1.00 0.00 C ATOM 583 C TYR A 37 -1.050 -8.813 -1.246 1.00 0.00 C ATOM 584 O TYR A 37 -1.322 -9.606 -2.129 1.00 0.00 O ATOM 585 CB TYR A 37 -1.186 -6.295 -1.256 1.00 0.00 C ATOM 586 CG TYR A 37 -0.834 -6.216 -2.722 1.00 0.00 C ATOM 587 CD1 TYR A 37 0.470 -6.505 -3.146 1.00 0.00 C ATOM 588 CD2 TYR A 37 -1.810 -5.854 -3.658 1.00 0.00 C ATOM 589 CE1 TYR A 37 0.796 -6.432 -4.505 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.483 -5.781 -5.018 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.180 -6.070 -5.441 1.00 0.00 C ATOM 592 OH TYR A 37 0.142 -5.999 -6.781 1.00 0.00 O ATOM 0 H TYR A 37 -1.962 -6.800 1.020 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.824 -7.685 -1.628 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.794 -5.436 -0.971 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.280 -6.259 -0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.223 -6.784 -2.424 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.815 -5.631 -3.331 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.801 -6.655 -4.832 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.236 -5.502 -5.740 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.650 -5.735 -7.294 1.00 0.00 H new ATOM 602 N TYR A 38 0.020 -8.975 -0.489 1.00 0.00 N ATOM 603 CA TYR A 38 0.921 -10.155 -0.716 1.00 0.00 C ATOM 604 C TYR A 38 0.640 -11.273 0.308 1.00 0.00 C ATOM 605 O TYR A 38 1.542 -11.972 0.728 1.00 0.00 O ATOM 606 CB TYR A 38 2.374 -9.624 -0.628 1.00 0.00 C ATOM 607 CG TYR A 38 2.763 -9.235 0.790 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.551 -7.926 1.245 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.360 -10.176 1.640 1.00 0.00 C ATOM 610 CE1 TYR A 38 2.927 -7.564 2.542 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.734 -9.812 2.939 1.00 0.00 C ATOM 612 CZ TYR A 38 3.517 -8.506 3.390 1.00 0.00 C ATOM 613 OH TYR A 38 3.888 -8.147 4.670 1.00 0.00 O ATOM 0 H TYR A 38 0.303 -8.349 0.265 1.00 0.00 H new ATOM 0 HA TYR A 38 0.747 -10.607 -1.693 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.060 -10.388 -0.994 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.482 -8.759 -1.282 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.096 -7.196 0.592 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.532 -11.184 1.292 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.761 -6.555 2.889 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.190 -10.540 3.593 1.00 0.00 H new ATOM 0 HH TYR A 38 4.282 -8.920 5.126 1.00 0.00 H new ATOM 623 N GLN A 39 -0.606 -11.474 0.697 1.00 0.00 N ATOM 624 CA GLN A 39 -0.913 -12.571 1.681 1.00 0.00 C ATOM 625 C GLN A 39 -1.059 -13.917 0.953 1.00 0.00 C ATOM 626 O GLN A 39 -0.650 -14.943 1.462 1.00 0.00 O ATOM 627 CB GLN A 39 -2.235 -12.189 2.367 1.00 0.00 C ATOM 628 CG GLN A 39 -2.203 -12.646 3.826 1.00 0.00 C ATOM 629 CD GLN A 39 -2.336 -14.172 3.889 1.00 0.00 C ATOM 630 OE1 GLN A 39 -1.465 -14.844 4.405 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.393 -14.758 3.381 1.00 0.00 N ATOM 0 H GLN A 39 -1.411 -10.934 0.380 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.110 -12.680 2.410 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.385 -11.111 2.316 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.074 -12.653 1.848 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.271 -12.332 4.296 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.014 -12.177 4.383 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.127 -14.199 2.947 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.481 -15.773 3.420 1.00 0.00 H new ATOM 640 N LYS A 40 -1.628 -13.924 -0.234 1.00 0.00 N ATOM 641 CA LYS A 40 -1.781 -15.217 -0.983 1.00 0.00 C ATOM 642 C LYS A 40 -0.760 -15.320 -2.133 1.00 0.00 C ATOM 643 O LYS A 40 -0.981 -16.041 -3.087 1.00 0.00 O ATOM 644 CB LYS A 40 -3.194 -15.185 -1.553 1.00 0.00 C ATOM 645 CG LYS A 40 -4.194 -15.627 -0.483 1.00 0.00 C ATOM 646 CD LYS A 40 -5.579 -15.064 -0.812 1.00 0.00 C ATOM 647 CE LYS A 40 -6.654 -16.064 -0.378 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.616 -16.046 1.110 1.00 0.00 N ATOM 0 H LYS A 40 -1.990 -13.099 -0.712 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.610 -16.073 -0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.435 -14.179 -1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.261 -15.842 -2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.234 -16.715 -0.436 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.871 -15.277 0.498 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.726 -14.112 -0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.659 -14.869 -1.881 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.636 -15.775 -0.752 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.446 -17.061 -0.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.489 -16.468 1.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.797 -16.593 1.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.535 -15.064 1.443 1.00 0.00 H new ATOM 662 N TRP A 41 0.352 -14.614 -2.061 1.00 0.00 N ATOM 663 CA TRP A 41 1.362 -14.696 -3.167 1.00 0.00 C ATOM 664 C TRP A 41 2.572 -15.536 -2.727 1.00 0.00 C ATOM 665 O TRP A 41 2.987 -16.439 -3.430 1.00 0.00 O ATOM 666 CB TRP A 41 1.781 -13.248 -3.448 1.00 0.00 C ATOM 667 CG TRP A 41 2.568 -13.178 -4.724 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.300 -13.881 -5.852 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.744 -12.370 -5.020 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.237 -13.557 -6.815 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.147 -12.629 -6.352 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.493 -11.446 -4.270 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.253 -11.996 -6.918 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.607 -10.807 -4.835 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.987 -11.081 -6.158 1.00 0.00 C ATOM 0 H TRP A 41 0.599 -13.992 -1.291 1.00 0.00 H new ATOM 0 HA TRP A 41 0.952 -15.175 -4.056 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.898 -12.613 -3.521 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.380 -12.867 -2.621 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.487 -14.580 -5.978 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.254 -13.955 -7.754 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.209 -11.227 -3.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.540 -12.211 -7.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.175 -10.100 -4.249 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.845 -10.586 -6.588 1.00 0.00 H new ATOM 686 N MET A 42 3.142 -15.254 -1.572 1.00 0.00 N ATOM 687 CA MET A 42 4.324 -16.053 -1.109 1.00 0.00 C ATOM 688 C MET A 42 3.908 -17.028 0.007 1.00 0.00 C ATOM 689 O MET A 42 4.242 -18.197 -0.034 1.00 0.00 O ATOM 690 CB MET A 42 5.337 -15.027 -0.578 1.00 0.00 C ATOM 691 CG MET A 42 6.519 -14.911 -1.550 1.00 0.00 C ATOM 692 SD MET A 42 6.304 -13.456 -2.607 1.00 0.00 S ATOM 693 CE MET A 42 5.781 -14.331 -4.103 1.00 0.00 C ATOM 0 H MET A 42 2.842 -14.513 -0.939 1.00 0.00 H new ATOM 0 HA MET A 42 4.746 -16.653 -1.915 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.856 -14.056 -0.459 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.693 -15.330 0.407 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.453 -14.833 -0.993 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.587 -15.810 -2.163 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.981 -13.710 -4.976 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.333 -15.267 -4.189 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.713 -14.543 -4.046 1.00 0.00 H new ATOM 703 N GLU A 43 3.181 -16.564 1.009 1.00 0.00 N ATOM 704 CA GLU A 43 2.751 -17.471 2.125 1.00 0.00 C ATOM 705 C GLU A 43 3.968 -18.175 2.751 1.00 0.00 C ATOM 706 O GLU A 43 3.897 -19.338 3.105 1.00 0.00 O ATOM 707 CB GLU A 43 1.808 -18.495 1.483 1.00 0.00 C ATOM 708 CG GLU A 43 0.698 -18.858 2.472 1.00 0.00 C ATOM 709 CD GLU A 43 -0.491 -19.446 1.710 1.00 0.00 C ATOM 710 OE1 GLU A 43 -1.613 -19.182 2.108 1.00 0.00 O ATOM 711 OE2 GLU A 43 -0.259 -20.152 0.742 1.00 0.00 O ATOM 0 H GLU A 43 2.870 -15.597 1.097 1.00 0.00 H new ATOM 0 HA GLU A 43 2.261 -16.918 2.926 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.376 -18.085 0.570 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.364 -19.389 1.199 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.068 -19.578 3.202 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.387 -17.973 3.027 1.00 0.00 H new ATOM 718 N GLU A 44 5.082 -17.484 2.894 1.00 0.00 N ATOM 719 CA GLU A 44 6.290 -18.128 3.500 1.00 0.00 C ATOM 720 C GLU A 44 7.168 -17.076 4.199 1.00 0.00 C ATOM 721 O GLU A 44 7.316 -17.096 5.407 1.00 0.00 O ATOM 722 CB GLU A 44 7.037 -18.753 2.320 1.00 0.00 C ATOM 723 CG GLU A 44 6.339 -20.047 1.899 1.00 0.00 C ATOM 724 CD GLU A 44 7.334 -20.953 1.173 1.00 0.00 C ATOM 725 OE1 GLU A 44 7.599 -22.032 1.675 1.00 0.00 O ATOM 726 OE2 GLU A 44 7.816 -20.551 0.127 1.00 0.00 O ATOM 0 H GLU A 44 5.202 -16.509 2.618 1.00 0.00 H new ATOM 0 HA GLU A 44 6.026 -18.867 4.256 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.066 -18.055 1.484 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.070 -18.959 2.599 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.939 -20.558 2.775 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.495 -19.821 1.248 1.00 0.00 H new ATOM 733 N GLN A 45 7.752 -16.157 3.455 1.00 0.00 N ATOM 734 CA GLN A 45 8.616 -15.112 4.096 1.00 0.00 C ATOM 735 C GLN A 45 8.870 -13.942 3.128 1.00 0.00 C ATOM 736 O GLN A 45 9.895 -13.888 2.475 1.00 0.00 O ATOM 737 CB GLN A 45 9.926 -15.830 4.419 1.00 0.00 C ATOM 738 CG GLN A 45 10.548 -15.219 5.676 1.00 0.00 C ATOM 739 CD GLN A 45 11.349 -13.968 5.296 1.00 0.00 C ATOM 740 OE1 GLN A 45 12.461 -14.072 4.817 1.00 0.00 O ATOM 741 NE2 GLN A 45 10.833 -12.777 5.487 1.00 0.00 N ATOM 0 H GLN A 45 7.667 -16.088 2.441 1.00 0.00 H new ATOM 0 HA GLN A 45 8.148 -14.685 4.983 1.00 0.00 H new ATOM 0 HB2 GLN A 45 9.742 -16.893 4.572 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.617 -15.744 3.580 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.767 -14.960 6.392 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.198 -15.946 6.163 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.900 -12.684 5.889 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.365 -11.944 5.234 1.00 0.00 H new ATOM 750 N ALA A 46 7.947 -13.006 3.028 1.00 0.00 N ATOM 751 CA ALA A 46 8.148 -11.852 2.100 1.00 0.00 C ATOM 752 C ALA A 46 7.895 -10.526 2.833 1.00 0.00 C ATOM 753 O ALA A 46 6.892 -9.871 2.608 1.00 0.00 O ATOM 754 CB ALA A 46 7.124 -12.059 0.983 1.00 0.00 C ATOM 0 H ALA A 46 7.070 -12.996 3.548 1.00 0.00 H new ATOM 0 HA ALA A 46 9.166 -11.805 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.208 -11.250 0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.314 -13.011 0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.120 -12.064 1.406 1.00 0.00 H new ATOM 760 N GLN A 47 8.796 -10.116 3.702 1.00 0.00 N ATOM 761 CA GLN A 47 8.597 -8.828 4.432 1.00 0.00 C ATOM 762 C GLN A 47 9.764 -7.862 4.155 1.00 0.00 C ATOM 763 O GLN A 47 10.140 -7.084 5.012 1.00 0.00 O ATOM 764 CB GLN A 47 8.555 -9.210 5.912 1.00 0.00 C ATOM 765 CG GLN A 47 7.473 -8.390 6.621 1.00 0.00 C ATOM 766 CD GLN A 47 7.003 -9.138 7.874 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.812 -9.597 8.657 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.720 -9.286 8.107 1.00 0.00 N ATOM 0 H GLN A 47 9.654 -10.618 3.932 1.00 0.00 H new ATOM 0 HA GLN A 47 7.687 -8.317 4.117 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.347 -10.275 6.018 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.526 -9.027 6.373 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.865 -7.411 6.895 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.632 -8.220 5.949 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.036 -8.904 7.454 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.407 -9.783 8.941 1.00 0.00 H new ATOM 777 N SER A 48 10.335 -7.892 2.966 1.00 0.00 N ATOM 778 CA SER A 48 11.468 -6.960 2.653 1.00 0.00 C ATOM 779 C SER A 48 10.993 -5.871 1.674 1.00 0.00 C ATOM 780 O SER A 48 11.193 -4.694 1.913 1.00 0.00 O ATOM 781 CB SER A 48 12.559 -7.825 2.011 1.00 0.00 C ATOM 782 OG SER A 48 11.994 -9.052 1.557 1.00 0.00 O ATOM 0 H SER A 48 10.065 -8.518 2.207 1.00 0.00 H new ATOM 0 HA SER A 48 11.839 -6.456 3.545 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.015 -7.292 1.176 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.351 -8.023 2.733 1.00 0.00 H new ATOM 0 HG SER A 48 12.693 -9.602 1.146 1.00 0.00 H new ATOM 788 N LEU A 49 10.359 -6.248 0.579 1.00 0.00 N ATOM 789 CA LEU A 49 9.870 -5.207 -0.398 1.00 0.00 C ATOM 790 C LEU A 49 8.842 -4.254 0.257 1.00 0.00 C ATOM 791 O LEU A 49 8.638 -3.156 -0.227 1.00 0.00 O ATOM 792 CB LEU A 49 9.223 -5.968 -1.576 1.00 0.00 C ATOM 793 CG LEU A 49 8.012 -6.786 -1.087 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.800 -6.497 -1.977 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.337 -8.286 -1.147 1.00 0.00 C ATOM 0 H LEU A 49 10.161 -7.215 0.322 1.00 0.00 H new ATOM 0 HA LEU A 49 10.701 -4.587 -0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.907 -5.262 -2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.956 -6.631 -2.035 1.00 0.00 H new ATOM 0 HG LEU A 49 7.786 -6.504 -0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.946 -7.077 -1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.560 -5.435 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.030 -6.773 -3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.477 -8.859 -0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.570 -8.567 -2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.195 -8.498 -0.509 1.00 0.00 H new ATOM 807 N ILE A 50 8.196 -4.643 1.344 1.00 0.00 N ATOM 808 CA ILE A 50 7.198 -3.716 1.989 1.00 0.00 C ATOM 809 C ILE A 50 7.934 -2.588 2.733 1.00 0.00 C ATOM 810 O ILE A 50 7.500 -1.451 2.714 1.00 0.00 O ATOM 811 CB ILE A 50 6.378 -4.570 2.976 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.663 -5.701 2.214 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.342 -3.695 3.688 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.713 -5.120 1.159 1.00 0.00 C ATOM 0 H ILE A 50 8.315 -5.546 1.804 1.00 0.00 H new ATOM 0 HA ILE A 50 6.549 -3.251 1.247 1.00 0.00 H new ATOM 0 HB ILE A 50 7.051 -5.002 3.717 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.399 -6.346 1.734 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.103 -6.322 2.914 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.767 -4.306 4.384 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.851 -2.902 4.236 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.671 -3.254 2.951 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.216 -5.933 0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.966 -4.495 1.647 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.281 -4.519 0.449 1.00 0.00 H new ATOM 826 N ASP A 51 9.041 -2.884 3.385 1.00 0.00 N ATOM 827 CA ASP A 51 9.785 -1.800 4.117 1.00 0.00 C ATOM 828 C ASP A 51 10.703 -1.041 3.145 1.00 0.00 C ATOM 829 O ASP A 51 10.827 0.167 3.227 1.00 0.00 O ATOM 830 CB ASP A 51 10.615 -2.499 5.205 1.00 0.00 C ATOM 831 CG ASP A 51 11.203 -1.452 6.154 1.00 0.00 C ATOM 832 OD1 ASP A 51 11.562 -0.388 5.679 1.00 0.00 O ATOM 833 OD2 ASP A 51 11.283 -1.734 7.338 1.00 0.00 O ATOM 0 H ASP A 51 9.456 -3.814 3.442 1.00 0.00 H new ATOM 0 HA ASP A 51 9.100 -1.074 4.555 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.990 -3.198 5.761 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.416 -3.081 4.748 1.00 0.00 H new ATOM 838 N LYS A 52 11.343 -1.731 2.221 1.00 0.00 N ATOM 839 CA LYS A 52 12.244 -1.012 1.247 1.00 0.00 C ATOM 840 C LYS A 52 11.418 -0.047 0.380 1.00 0.00 C ATOM 841 O LYS A 52 11.864 1.041 0.069 1.00 0.00 O ATOM 842 CB LYS A 52 12.897 -2.089 0.365 1.00 0.00 C ATOM 843 CG LYS A 52 14.281 -1.615 -0.086 1.00 0.00 C ATOM 844 CD LYS A 52 14.173 -0.916 -1.448 1.00 0.00 C ATOM 845 CE LYS A 52 14.267 0.603 -1.261 1.00 0.00 C ATOM 846 NZ LYS A 52 13.208 1.166 -2.146 1.00 0.00 N ATOM 0 H LYS A 52 11.284 -2.742 2.099 1.00 0.00 H new ATOM 0 HA LYS A 52 13.000 -0.427 1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.985 -3.023 0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.270 -2.291 -0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.699 -0.931 0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.961 -2.464 -0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.969 -1.260 -2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.228 -1.175 -1.926 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.103 0.884 -0.221 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.253 0.975 -1.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.491 2.114 -2.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.080 0.546 -2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.314 1.230 -1.619 1.00 0.00 H new ATOM 860 N THR A 53 10.215 -0.428 -0.011 1.00 0.00 N ATOM 861 CA THR A 53 9.378 0.497 -0.857 1.00 0.00 C ATOM 862 C THR A 53 8.759 1.604 0.015 1.00 0.00 C ATOM 863 O THR A 53 8.630 2.732 -0.422 1.00 0.00 O ATOM 864 CB THR A 53 8.271 -0.366 -1.492 1.00 0.00 C ATOM 865 OG1 THR A 53 8.850 -1.464 -2.206 1.00 0.00 O ATOM 866 CG2 THR A 53 7.431 0.498 -2.443 1.00 0.00 C ATOM 0 H THR A 53 9.783 -1.324 0.215 1.00 0.00 H new ATOM 0 HA THR A 53 9.983 0.983 -1.622 1.00 0.00 H new ATOM 0 HB THR A 53 7.629 -0.763 -0.705 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.690 -2.296 -1.713 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.648 -0.112 -2.893 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.978 1.318 -1.885 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.071 0.903 -3.227 1.00 0.00 H new