USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 360 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 39 HIS : no HE2:sc= -0.309 X(o=0.21,f=0.24) USER MOD Set 1.2: A 46 HIS : no HE2:sc= 0.521 K(o=0.21,f=-3.3!) USER MOD Set 2.1: A 5 HIS : no HD1:sc= 1.03 K(o=2.3,f=-5.7!) USER MOD Set 2.2: A 51 TYR OH : rot 6:sc= 1.28 USER MOD Single : A 1 ALA N :NH3+ -162:sc= -0.292! (180deg=-1.06!) USER MOD Single : A 2 HIS :FLIP no HD1:sc= -0.605 F(o=-1.3,f=-0.61) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 172:sc= 1.25 (180deg=1.17) USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= -0.0313 (180deg=-0.287) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -66:sc= 1.22 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HE2:sc= 0.393 F(o=-1.6!,f=0.39) USER MOD Single : A 28 TYR OH : rot -157:sc= 1.08 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.00044) USER MOD Single : A 30 HIS : no HE2:sc= -0.277 K(o=-0.28,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.188 K(o=-0.19,f=-0.83) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.518 -10.691 -10.809 1.00 0.00 N ATOM 2 CA ALA A 1 -3.936 -10.056 -12.043 1.00 0.00 C ATOM 3 C ALA A 1 -4.568 -8.696 -11.771 1.00 0.00 C ATOM 4 O ALA A 1 -4.194 -7.700 -12.390 1.00 0.00 O ATOM 5 CB ALA A 1 -4.907 -10.943 -12.793 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.835 -11.446 -11.021 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.072 -9.985 -10.189 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.347 -11.098 -10.330 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.050 -9.904 -12.660 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.210 -10.451 -13.717 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.425 -11.892 -13.029 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.785 -11.126 -12.174 1.00 0.00 H new ATOM 11 N HIS A 2 -5.513 -8.645 -10.853 1.00 0.00 N ATOM 12 CA HIS A 2 -6.231 -7.423 -10.580 1.00 0.00 C ATOM 13 C HIS A 2 -6.066 -6.998 -9.123 1.00 0.00 C ATOM 14 O HIS A 2 -6.430 -7.725 -8.202 1.00 0.00 O ATOM 15 CB HIS A 2 -7.719 -7.581 -10.965 1.00 0.00 C ATOM 16 CG HIS A 2 -8.571 -6.364 -10.736 1.00 0.00 C ATOM 17 ND1 HIS A 2 -8.330 -5.058 -11.018 1.00 0.00 N flip ATOM 18 CD2 HIS A 2 -9.837 -6.409 -10.198 1.00 0.00 C flip ATOM 19 CE1 HIS A 2 -9.440 -4.299 -10.660 1.00 0.00 C flip ATOM 20 NE2 HIS A 2 -10.320 -5.170 -10.173 1.00 0.00 N flip ATOM 0 H HIS A 2 -5.800 -9.441 -10.283 1.00 0.00 H new ATOM 0 HA HIS A 2 -5.807 -6.627 -11.192 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -7.778 -7.854 -12.019 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -8.139 -8.411 -10.397 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -10.349 -7.296 -9.856 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -9.561 -3.230 -10.757 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -11.246 -4.920 -9.825 1.00 0.00 H new ATOM 28 N CYS A 3 -5.519 -5.838 -8.934 1.00 0.00 N ATOM 29 CA CYS A 3 -5.342 -5.274 -7.622 1.00 0.00 C ATOM 30 C CYS A 3 -6.614 -4.525 -7.273 1.00 0.00 C ATOM 31 O CYS A 3 -6.901 -3.469 -7.864 1.00 0.00 O ATOM 32 CB CYS A 3 -4.172 -4.294 -7.643 1.00 0.00 C ATOM 33 SG CYS A 3 -2.665 -4.944 -8.435 1.00 0.00 S ATOM 0 H CYS A 3 -5.177 -5.246 -9.691 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.137 -6.056 -6.891 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.481 -3.388 -8.165 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.935 -4.007 -6.619 1.00 0.00 H new ATOM 38 N ASP A 4 -7.401 -5.054 -6.373 1.00 0.00 N ATOM 39 CA ASP A 4 -8.663 -4.405 -6.061 1.00 0.00 C ATOM 40 C ASP A 4 -8.878 -4.238 -4.580 1.00 0.00 C ATOM 41 O ASP A 4 -9.030 -3.113 -4.089 1.00 0.00 O ATOM 42 CB ASP A 4 -9.844 -5.165 -6.669 1.00 0.00 C ATOM 43 CG ASP A 4 -11.168 -4.485 -6.387 1.00 0.00 C ATOM 44 OD1 ASP A 4 -11.859 -4.872 -5.426 1.00 0.00 O ATOM 45 OD2 ASP A 4 -11.530 -3.540 -7.114 1.00 0.00 O ATOM 0 H ASP A 4 -7.206 -5.909 -5.852 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.608 -3.411 -6.505 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.703 -5.250 -7.747 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.866 -6.179 -6.270 1.00 0.00 H new ATOM 50 N HIS A 5 -8.890 -5.335 -3.872 1.00 0.00 N ATOM 51 CA HIS A 5 -9.195 -5.322 -2.465 1.00 0.00 C ATOM 52 C HIS A 5 -7.934 -5.132 -1.638 1.00 0.00 C ATOM 53 O HIS A 5 -6.820 -5.481 -2.074 1.00 0.00 O ATOM 54 CB HIS A 5 -9.927 -6.616 -2.074 1.00 0.00 C ATOM 55 CG HIS A 5 -10.549 -6.596 -0.702 1.00 0.00 C ATOM 56 ND1 HIS A 5 -10.254 -7.494 0.298 1.00 0.00 N ATOM 57 CD2 HIS A 5 -11.505 -5.780 -0.197 1.00 0.00 C ATOM 58 CE1 HIS A 5 -11.021 -7.213 1.350 1.00 0.00 C ATOM 59 NE2 HIS A 5 -11.803 -6.174 1.101 1.00 0.00 N ATOM 0 H HIS A 5 -8.690 -6.260 -4.252 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.852 -4.478 -2.257 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.707 -6.813 -2.809 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.223 -7.446 -2.127 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.963 -4.954 -0.721 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.007 -7.759 2.281 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.483 -5.751 1.732 1.00 0.00 H new ATOM 67 N PHE A 6 -8.119 -4.580 -0.464 1.00 0.00 N ATOM 68 CA PHE A 6 -7.052 -4.304 0.452 1.00 0.00 C ATOM 69 C PHE A 6 -6.630 -5.587 1.144 1.00 0.00 C ATOM 70 O PHE A 6 -7.466 -6.393 1.544 1.00 0.00 O ATOM 71 CB PHE A 6 -7.508 -3.300 1.526 1.00 0.00 C ATOM 72 CG PHE A 6 -8.080 -2.008 1.000 1.00 0.00 C ATOM 73 CD1 PHE A 6 -9.449 -1.873 0.796 1.00 0.00 C ATOM 74 CD2 PHE A 6 -7.260 -0.927 0.718 1.00 0.00 C ATOM 75 CE1 PHE A 6 -9.981 -0.692 0.323 1.00 0.00 C ATOM 76 CE2 PHE A 6 -7.795 0.256 0.245 1.00 0.00 C ATOM 77 CZ PHE A 6 -9.154 0.372 0.048 1.00 0.00 C ATOM 0 H PHE A 6 -9.038 -4.306 -0.116 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.219 -3.883 -0.110 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.258 -3.781 2.154 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.657 -3.067 2.167 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.104 -2.704 1.011 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.194 -1.010 0.869 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.046 -0.603 0.169 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.146 1.092 0.029 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.569 1.298 -0.322 1.00 0.00 H new ATOM 87 N LEU A 7 -5.358 -5.779 1.261 1.00 0.00 N ATOM 88 CA LEU A 7 -4.811 -6.900 2.002 1.00 0.00 C ATOM 89 C LEU A 7 -4.498 -6.447 3.401 1.00 0.00 C ATOM 90 O LEU A 7 -4.342 -7.251 4.320 1.00 0.00 O ATOM 91 CB LEU A 7 -3.536 -7.380 1.355 1.00 0.00 C ATOM 92 CG LEU A 7 -3.646 -7.899 -0.062 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.279 -8.225 -0.555 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.537 -9.129 -0.130 1.00 0.00 C ATOM 0 H LEU A 7 -4.653 -5.168 0.848 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.538 -7.712 2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.821 -6.558 1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.117 -8.172 1.976 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.099 -7.132 -0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.341 -8.601 -1.576 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.661 -7.327 -0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.833 -8.986 0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.597 -9.479 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.119 -9.917 0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.536 -8.875 0.225 1.00 0.00 H new ATOM 106 N GLY A 8 -4.394 -5.159 3.544 1.00 0.00 N ATOM 107 CA GLY A 8 -4.097 -4.579 4.789 1.00 0.00 C ATOM 108 C GLY A 8 -3.536 -3.216 4.603 1.00 0.00 C ATOM 109 O GLY A 8 -3.422 -2.730 3.460 1.00 0.00 O ATOM 0 H GLY A 8 -4.517 -4.489 2.785 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.999 -4.528 5.398 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.383 -5.203 5.327 1.00 0.00 H new ATOM 113 N GLU A 9 -3.210 -2.603 5.688 1.00 0.00 N ATOM 114 CA GLU A 9 -2.627 -1.299 5.718 1.00 0.00 C ATOM 115 C GLU A 9 -1.218 -1.446 6.223 1.00 0.00 C ATOM 116 O GLU A 9 -0.933 -2.375 6.992 1.00 0.00 O ATOM 117 CB GLU A 9 -3.397 -0.442 6.696 1.00 0.00 C ATOM 118 CG GLU A 9 -4.874 -0.349 6.407 1.00 0.00 C ATOM 119 CD GLU A 9 -5.605 0.258 7.551 1.00 0.00 C ATOM 120 OE1 GLU A 9 -6.036 -0.488 8.454 1.00 0.00 O ATOM 121 OE2 GLU A 9 -5.724 1.487 7.600 1.00 0.00 O ATOM 0 H GLU A 9 -3.346 -3.008 6.614 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.647 -0.843 4.728 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.259 -0.843 7.700 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.974 0.562 6.693 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.035 0.249 5.510 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.271 -1.343 6.204 1.00 0.00 H new ATOM 128 N ALA A 10 -0.357 -0.595 5.797 1.00 0.00 N ATOM 129 CA ALA A 10 1.006 -0.607 6.248 1.00 0.00 C ATOM 130 C ALA A 10 1.442 0.818 6.575 1.00 0.00 C ATOM 131 O ALA A 10 0.856 1.780 6.052 1.00 0.00 O ATOM 132 CB ALA A 10 1.906 -1.228 5.179 1.00 0.00 C ATOM 0 H ALA A 10 -0.569 0.139 5.121 1.00 0.00 H new ATOM 0 HA ALA A 10 1.091 -1.213 7.150 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.938 -1.233 5.530 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.585 -2.251 4.982 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.838 -0.644 4.261 1.00 0.00 H new ATOM 138 N PRO A 11 2.401 0.993 7.487 1.00 0.00 N ATOM 139 CA PRO A 11 2.957 2.302 7.787 1.00 0.00 C ATOM 140 C PRO A 11 4.061 2.667 6.785 1.00 0.00 C ATOM 141 O PRO A 11 4.833 1.789 6.351 1.00 0.00 O ATOM 142 CB PRO A 11 3.533 2.119 9.186 1.00 0.00 C ATOM 143 CG PRO A 11 3.921 0.679 9.261 1.00 0.00 C ATOM 144 CD PRO A 11 2.998 -0.069 8.335 1.00 0.00 C ATOM 0 HA PRO A 11 2.223 3.106 7.727 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.394 2.768 9.346 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.798 2.370 9.951 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.961 0.543 8.964 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.830 0.307 10.281 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.541 -0.800 7.736 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.234 -0.615 8.888 1.00 0.00 H new ATOM 152 N VAL A 12 4.141 3.926 6.403 1.00 0.00 N ATOM 153 CA VAL A 12 5.124 4.331 5.422 1.00 0.00 C ATOM 154 C VAL A 12 5.540 5.796 5.603 1.00 0.00 C ATOM 155 O VAL A 12 4.710 6.670 5.909 1.00 0.00 O ATOM 156 CB VAL A 12 4.617 4.075 3.952 1.00 0.00 C ATOM 157 CG1 VAL A 12 3.375 4.896 3.622 1.00 0.00 C ATOM 158 CG2 VAL A 12 5.718 4.320 2.921 1.00 0.00 C ATOM 0 H VAL A 12 3.545 4.677 6.752 1.00 0.00 H new ATOM 0 HA VAL A 12 6.006 3.712 5.587 1.00 0.00 H new ATOM 0 HB VAL A 12 4.339 3.022 3.901 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.062 4.687 2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.571 4.632 4.309 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.603 5.957 3.722 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.328 4.133 1.921 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.058 5.353 2.990 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.555 3.649 3.116 1.00 0.00 H new ATOM 168 N TYR A 13 6.828 6.027 5.497 1.00 0.00 N ATOM 169 CA TYR A 13 7.412 7.345 5.485 1.00 0.00 C ATOM 170 C TYR A 13 8.794 7.205 4.870 1.00 0.00 C ATOM 171 O TYR A 13 9.526 6.295 5.255 1.00 0.00 O ATOM 172 CB TYR A 13 7.527 7.936 6.905 1.00 0.00 C ATOM 173 CG TYR A 13 7.983 9.386 6.914 1.00 0.00 C ATOM 174 CD1 TYR A 13 7.065 10.414 6.781 1.00 0.00 C ATOM 175 CD2 TYR A 13 9.327 9.724 7.032 1.00 0.00 C ATOM 176 CE1 TYR A 13 7.466 11.732 6.759 1.00 0.00 C ATOM 177 CE2 TYR A 13 9.731 11.043 7.017 1.00 0.00 C ATOM 178 CZ TYR A 13 8.795 12.041 6.878 1.00 0.00 C ATOM 179 OH TYR A 13 9.196 13.353 6.843 1.00 0.00 O ATOM 0 H TYR A 13 7.517 5.280 5.414 1.00 0.00 H new ATOM 0 HA TYR A 13 6.780 8.025 4.913 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.559 7.863 7.402 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.229 7.337 7.485 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.015 10.178 6.693 1.00 0.00 H new ATOM 0 HD2 TYR A 13 10.065 8.943 7.137 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.735 12.519 6.648 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.778 11.291 7.114 1.00 0.00 H new ATOM 0 HH TYR A 13 10.170 13.400 6.942 1.00 0.00 H new ATOM 189 N PRO A 14 9.179 8.051 3.904 1.00 0.00 N ATOM 190 CA PRO A 14 8.345 9.134 3.373 1.00 0.00 C ATOM 191 C PRO A 14 7.287 8.616 2.384 1.00 0.00 C ATOM 192 O PRO A 14 7.433 7.530 1.803 1.00 0.00 O ATOM 193 CB PRO A 14 9.354 10.051 2.654 1.00 0.00 C ATOM 194 CG PRO A 14 10.706 9.471 2.935 1.00 0.00 C ATOM 195 CD PRO A 14 10.483 8.026 3.248 1.00 0.00 C ATOM 0 HA PRO A 14 7.782 9.639 4.158 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.158 10.084 1.582 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.283 11.074 3.022 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.365 9.586 2.075 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.182 9.982 3.772 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.474 7.411 2.348 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.259 7.626 3.900 1.00 0.00 H new ATOM 203 N CYS A 15 6.257 9.395 2.179 1.00 0.00 N ATOM 204 CA CYS A 15 5.142 8.987 1.353 1.00 0.00 C ATOM 205 C CYS A 15 5.439 9.109 -0.136 1.00 0.00 C ATOM 206 O CYS A 15 5.875 10.165 -0.617 1.00 0.00 O ATOM 207 CB CYS A 15 3.893 9.799 1.679 1.00 0.00 C ATOM 208 SG CYS A 15 2.431 9.284 0.724 1.00 0.00 S ATOM 0 H CYS A 15 6.164 10.329 2.578 1.00 0.00 H new ATOM 0 HA CYS A 15 4.969 7.935 1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.675 9.706 2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.092 10.853 1.485 1.00 0.00 H new ATOM 213 N LYS A 16 5.208 8.027 -0.849 1.00 0.00 N ATOM 214 CA LYS A 16 5.310 7.973 -2.261 1.00 0.00 C ATOM 215 C LYS A 16 4.651 6.679 -2.693 1.00 0.00 C ATOM 216 O LYS A 16 4.739 5.676 -1.964 1.00 0.00 O ATOM 217 CB LYS A 16 6.767 8.000 -2.733 1.00 0.00 C ATOM 218 CG LYS A 16 6.910 8.399 -4.185 1.00 0.00 C ATOM 219 CD LYS A 16 6.424 9.826 -4.361 1.00 0.00 C ATOM 220 CE LYS A 16 6.478 10.296 -5.808 1.00 0.00 C ATOM 221 NZ LYS A 16 5.497 9.602 -6.676 1.00 0.00 N ATOM 0 H LYS A 16 4.935 7.138 -0.430 1.00 0.00 H new ATOM 0 HA LYS A 16 4.825 8.844 -2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.331 8.697 -2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.209 7.014 -2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.951 8.316 -4.496 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.333 7.725 -4.818 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.399 9.903 -3.997 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.031 10.490 -3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.292 11.369 -5.843 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.482 10.134 -6.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.483 10.053 -7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.768 8.603 -6.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.551 9.663 -6.248 1.00 0.00 H new ATOM 235 N GLU A 17 3.975 6.699 -3.822 1.00 0.00 N ATOM 236 CA GLU A 17 3.319 5.519 -4.351 1.00 0.00 C ATOM 237 C GLU A 17 4.253 4.330 -4.547 1.00 0.00 C ATOM 238 O GLU A 17 3.949 3.249 -4.090 1.00 0.00 O ATOM 239 CB GLU A 17 2.420 5.813 -5.572 1.00 0.00 C ATOM 240 CG GLU A 17 2.915 6.862 -6.557 1.00 0.00 C ATOM 241 CD GLU A 17 4.206 6.527 -7.226 1.00 0.00 C ATOM 242 OE1 GLU A 17 5.277 6.894 -6.679 1.00 0.00 O ATOM 243 OE2 GLU A 17 4.183 5.914 -8.313 1.00 0.00 O ATOM 0 H GLU A 17 3.864 7.532 -4.400 1.00 0.00 H new ATOM 0 HA GLU A 17 2.634 5.201 -3.565 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.272 4.880 -6.116 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.443 6.127 -5.205 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.153 7.011 -7.322 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.029 7.810 -6.031 1.00 0.00 H new ATOM 250 N LYS A 18 5.408 4.541 -5.172 1.00 0.00 N ATOM 251 CA LYS A 18 6.379 3.458 -5.353 1.00 0.00 C ATOM 252 C LYS A 18 6.891 2.936 -4.025 1.00 0.00 C ATOM 253 O LYS A 18 7.092 1.730 -3.865 1.00 0.00 O ATOM 254 CB LYS A 18 7.552 3.869 -6.238 1.00 0.00 C ATOM 255 CG LYS A 18 7.182 4.104 -7.680 1.00 0.00 C ATOM 256 CD LYS A 18 8.411 4.394 -8.519 1.00 0.00 C ATOM 257 CE LYS A 18 8.044 4.613 -9.975 1.00 0.00 C ATOM 258 NZ LYS A 18 7.408 3.419 -10.577 1.00 0.00 N ATOM 0 H LYS A 18 5.695 5.440 -5.559 1.00 0.00 H new ATOM 0 HA LYS A 18 5.842 2.656 -5.860 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.996 4.779 -5.835 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.317 3.094 -6.192 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.668 3.228 -8.074 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.486 4.940 -7.748 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.918 5.278 -8.132 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.113 3.564 -8.439 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.365 5.462 -10.053 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.941 4.869 -10.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.390 3.520 -11.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.951 2.570 -10.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.435 3.328 -10.221 1.00 0.00 H new ATOM 272 N ALA A 19 7.069 3.835 -3.071 1.00 0.00 N ATOM 273 CA ALA A 19 7.536 3.456 -1.748 1.00 0.00 C ATOM 274 C ALA A 19 6.519 2.539 -1.100 1.00 0.00 C ATOM 275 O ALA A 19 6.846 1.436 -0.682 1.00 0.00 O ATOM 276 CB ALA A 19 7.780 4.686 -0.882 1.00 0.00 C ATOM 0 H ALA A 19 6.897 4.833 -3.188 1.00 0.00 H new ATOM 0 HA ALA A 19 8.485 2.929 -1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.129 4.374 0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 19 8.535 5.317 -1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.851 5.247 -0.777 1.00 0.00 H new ATOM 282 N CYS A 20 5.274 2.972 -1.114 1.00 0.00 N ATOM 283 CA CYS A 20 4.173 2.217 -0.542 1.00 0.00 C ATOM 284 C CYS A 20 3.977 0.894 -1.297 1.00 0.00 C ATOM 285 O CYS A 20 3.771 -0.151 -0.697 1.00 0.00 O ATOM 286 CB CYS A 20 2.895 3.065 -0.581 1.00 0.00 C ATOM 287 SG CYS A 20 1.401 2.261 0.069 1.00 0.00 S ATOM 0 H CYS A 20 4.994 3.863 -1.525 1.00 0.00 H new ATOM 0 HA CYS A 20 4.404 1.976 0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.070 3.980 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.707 3.360 -1.613 1.00 0.00 H new ATOM 292 N LYS A 21 4.108 0.947 -2.610 1.00 0.00 N ATOM 293 CA LYS A 21 3.947 -0.217 -3.460 1.00 0.00 C ATOM 294 C LYS A 21 5.005 -1.286 -3.142 1.00 0.00 C ATOM 295 O LYS A 21 4.734 -2.487 -3.242 1.00 0.00 O ATOM 296 CB LYS A 21 4.000 0.221 -4.922 1.00 0.00 C ATOM 297 CG LYS A 21 3.612 -0.828 -5.942 1.00 0.00 C ATOM 298 CD LYS A 21 3.517 -0.187 -7.311 1.00 0.00 C ATOM 299 CE LYS A 21 3.048 -1.156 -8.370 1.00 0.00 C ATOM 300 NZ LYS A 21 2.866 -0.484 -9.675 1.00 0.00 N ATOM 0 H LYS A 21 4.330 1.803 -3.118 1.00 0.00 H new ATOM 0 HA LYS A 21 2.977 -0.675 -3.269 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.343 1.082 -5.047 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.013 0.558 -5.143 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.350 -1.630 -5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.657 -1.278 -5.672 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.830 0.658 -7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.493 0.209 -7.592 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.773 -1.963 -8.473 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.107 -1.610 -8.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.544 -1.177 -10.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.156 0.270 -9.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.770 -0.072 -9.983 1.00 0.00 H new ATOM 314 N SER A 22 6.189 -0.853 -2.731 1.00 0.00 N ATOM 315 CA SER A 22 7.210 -1.787 -2.333 1.00 0.00 C ATOM 316 C SER A 22 6.886 -2.299 -0.933 1.00 0.00 C ATOM 317 O SER A 22 6.886 -3.502 -0.705 1.00 0.00 O ATOM 318 CB SER A 22 8.610 -1.155 -2.371 1.00 0.00 C ATOM 319 OG SER A 22 9.632 -2.142 -2.175 1.00 0.00 O ATOM 0 H SER A 22 6.456 0.129 -2.668 1.00 0.00 H new ATOM 0 HA SER A 22 7.222 -2.617 -3.039 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.761 -0.657 -3.329 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.687 -0.390 -1.599 1.00 0.00 H new ATOM 0 HG SER A 22 9.566 -2.506 -1.267 1.00 0.00 H new ATOM 325 N VAL A 23 6.550 -1.369 -0.019 1.00 0.00 N ATOM 326 CA VAL A 23 6.193 -1.699 1.373 1.00 0.00 C ATOM 327 C VAL A 23 5.099 -2.761 1.396 1.00 0.00 C ATOM 328 O VAL A 23 5.216 -3.784 2.085 1.00 0.00 O ATOM 329 CB VAL A 23 5.723 -0.427 2.165 1.00 0.00 C ATOM 330 CG1 VAL A 23 5.224 -0.780 3.557 1.00 0.00 C ATOM 331 CG2 VAL A 23 6.856 0.568 2.287 1.00 0.00 C ATOM 0 H VAL A 23 6.519 -0.370 -0.224 1.00 0.00 H new ATOM 0 HA VAL A 23 7.086 -2.088 1.863 1.00 0.00 H new ATOM 0 HB VAL A 23 4.899 0.013 1.602 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.908 0.128 4.071 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.379 -1.465 3.478 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.026 -1.257 4.121 1.00 0.00 H new ATOM 0 HG21 VAL A 23 6.513 1.444 2.838 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.689 0.108 2.818 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.183 0.871 1.292 1.00 0.00 H new ATOM 341 N CYS A 24 4.079 -2.538 0.606 1.00 0.00 N ATOM 342 CA CYS A 24 2.987 -3.462 0.476 1.00 0.00 C ATOM 343 C CYS A 24 3.422 -4.849 0.083 1.00 0.00 C ATOM 344 O CYS A 24 2.977 -5.801 0.678 1.00 0.00 O ATOM 345 CB CYS A 24 1.922 -2.930 -0.454 1.00 0.00 C ATOM 346 SG CYS A 24 0.948 -1.626 0.309 1.00 0.00 S ATOM 0 H CYS A 24 3.985 -1.701 0.031 1.00 0.00 H new ATOM 0 HA CYS A 24 2.551 -3.556 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.391 -2.548 -1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.264 -3.745 -0.755 1.00 0.00 H new ATOM 351 N LYS A 25 4.337 -4.967 -0.859 1.00 0.00 N ATOM 352 CA LYS A 25 4.788 -6.284 -1.292 1.00 0.00 C ATOM 353 C LYS A 25 5.727 -6.898 -0.271 1.00 0.00 C ATOM 354 O LYS A 25 5.849 -8.122 -0.175 1.00 0.00 O ATOM 355 CB LYS A 25 5.467 -6.227 -2.658 1.00 0.00 C ATOM 356 CG LYS A 25 4.571 -5.728 -3.766 1.00 0.00 C ATOM 357 CD LYS A 25 5.248 -5.839 -5.115 1.00 0.00 C ATOM 358 CE LYS A 25 4.346 -5.323 -6.213 1.00 0.00 C ATOM 359 NZ LYS A 25 4.915 -5.545 -7.550 1.00 0.00 N ATOM 0 H LYS A 25 4.780 -4.182 -1.336 1.00 0.00 H new ATOM 0 HA LYS A 25 3.902 -6.913 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.341 -5.579 -2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.827 -7.223 -2.916 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.645 -6.302 -3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.300 -4.689 -3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.179 -5.273 -5.107 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.509 -6.879 -5.311 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.376 -5.817 -6.146 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.172 -4.257 -6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.263 -5.176 -8.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.828 -5.053 -7.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.057 -6.564 -7.702 1.00 0.00 H new ATOM 373 N GLU A 26 6.388 -6.055 0.490 1.00 0.00 N ATOM 374 CA GLU A 26 7.315 -6.520 1.489 1.00 0.00 C ATOM 375 C GLU A 26 6.603 -6.951 2.770 1.00 0.00 C ATOM 376 O GLU A 26 7.167 -7.674 3.587 1.00 0.00 O ATOM 377 CB GLU A 26 8.417 -5.489 1.737 1.00 0.00 C ATOM 378 CG GLU A 26 9.231 -5.221 0.477 1.00 0.00 C ATOM 379 CD GLU A 26 10.405 -4.311 0.683 1.00 0.00 C ATOM 380 OE1 GLU A 26 10.409 -3.178 0.155 1.00 0.00 O ATOM 381 OE2 GLU A 26 11.372 -4.717 1.358 1.00 0.00 O ATOM 0 H GLU A 26 6.298 -5.041 0.433 1.00 0.00 H new ATOM 0 HA GLU A 26 7.803 -7.416 1.104 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.972 -4.558 2.088 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.077 -5.845 2.528 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.588 -6.171 0.080 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.577 -4.786 -0.278 1.00 0.00 H new ATOM 388 N HIS A 27 5.378 -6.502 2.952 1.00 0.00 N ATOM 389 CA HIS A 27 4.578 -6.965 4.087 1.00 0.00 C ATOM 390 C HIS A 27 3.541 -8.005 3.650 1.00 0.00 C ATOM 391 O HIS A 27 3.300 -8.995 4.349 1.00 0.00 O ATOM 392 CB HIS A 27 3.873 -5.804 4.819 1.00 0.00 C ATOM 393 CG HIS A 27 4.788 -4.847 5.529 1.00 0.00 C ATOM 394 ND1 HIS A 27 5.584 -3.884 5.033 1.00 0.00 N flip ATOM 395 CD2 HIS A 27 4.927 -4.778 6.899 1.00 0.00 C flip ATOM 396 CE1 HIS A 27 6.214 -3.214 6.077 1.00 0.00 C flip ATOM 397 NE2 HIS A 27 5.780 -3.795 7.182 1.00 0.00 N flip ATOM 0 H HIS A 27 4.913 -5.828 2.344 1.00 0.00 H new ATOM 0 HA HIS A 27 5.276 -7.429 4.784 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.280 -5.245 4.095 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.177 -6.223 5.546 1.00 0.00 H new ATOM 0 HD1 HIS A 27 5.707 -3.676 4.042 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.430 -5.412 7.619 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.911 -2.392 6.001 1.00 0.00 H new ATOM 405 N TYR A 28 2.941 -7.790 2.502 1.00 0.00 N ATOM 406 CA TYR A 28 1.883 -8.645 1.997 1.00 0.00 C ATOM 407 C TYR A 28 2.312 -9.202 0.653 1.00 0.00 C ATOM 408 O TYR A 28 2.462 -8.461 -0.311 1.00 0.00 O ATOM 409 CB TYR A 28 0.579 -7.832 1.842 1.00 0.00 C ATOM 410 CG TYR A 28 0.170 -7.087 3.097 1.00 0.00 C ATOM 411 CD1 TYR A 28 -0.588 -7.697 4.079 1.00 0.00 C ATOM 412 CD2 TYR A 28 0.573 -5.775 3.306 1.00 0.00 C ATOM 413 CE1 TYR A 28 -0.928 -7.024 5.232 1.00 0.00 C ATOM 414 CE2 TYR A 28 0.231 -5.095 4.450 1.00 0.00 C ATOM 415 CZ TYR A 28 -0.516 -5.725 5.410 1.00 0.00 C ATOM 416 OH TYR A 28 -0.826 -5.071 6.571 1.00 0.00 O ATOM 0 H TYR A 28 3.173 -7.012 1.885 1.00 0.00 H new ATOM 0 HA TYR A 28 1.700 -9.462 2.694 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.703 -7.116 1.030 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.227 -8.507 1.552 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.918 -8.716 3.940 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.168 -5.278 2.554 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.516 -7.515 5.993 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.548 -4.072 4.591 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.799 -4.103 6.419 1.00 0.00 H new ATOM 426 N HIS A 29 2.490 -10.495 0.587 1.00 0.00 N ATOM 427 CA HIS A 29 3.019 -11.140 -0.614 1.00 0.00 C ATOM 428 C HIS A 29 2.069 -11.041 -1.803 1.00 0.00 C ATOM 429 O HIS A 29 2.509 -10.979 -2.942 1.00 0.00 O ATOM 430 CB HIS A 29 3.392 -12.602 -0.337 1.00 0.00 C ATOM 431 CG HIS A 29 4.435 -12.769 0.731 1.00 0.00 C ATOM 432 ND1 HIS A 29 4.237 -13.473 1.903 1.00 0.00 N ATOM 433 CD2 HIS A 29 5.707 -12.304 0.786 1.00 0.00 C ATOM 434 CE1 HIS A 29 5.359 -13.416 2.618 1.00 0.00 C ATOM 435 NE2 HIS A 29 6.294 -12.713 1.987 1.00 0.00 N ATOM 0 H HIS A 29 2.278 -11.137 1.350 1.00 0.00 H new ATOM 0 HA HIS A 29 3.923 -10.595 -0.885 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.495 -13.147 -0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.754 -13.056 -1.259 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.190 -11.712 0.023 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.492 -13.880 3.584 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.241 -12.514 2.311 1.00 0.00 H new ATOM 443 N HIS A 30 0.777 -10.974 -1.538 1.00 0.00 N ATOM 444 CA HIS A 30 -0.215 -10.909 -2.616 1.00 0.00 C ATOM 445 C HIS A 30 -0.441 -9.498 -3.115 1.00 0.00 C ATOM 446 O HIS A 30 -1.296 -9.268 -3.975 1.00 0.00 O ATOM 447 CB HIS A 30 -1.559 -11.517 -2.191 1.00 0.00 C ATOM 448 CG HIS A 30 -1.557 -13.000 -2.095 1.00 0.00 C ATOM 449 ND1 HIS A 30 -2.124 -13.817 -3.042 1.00 0.00 N ATOM 450 CD2 HIS A 30 -1.056 -13.816 -1.145 1.00 0.00 C ATOM 451 CE1 HIS A 30 -1.957 -15.084 -2.650 1.00 0.00 C ATOM 452 NE2 HIS A 30 -1.310 -15.138 -1.500 1.00 0.00 N ATOM 0 H HIS A 30 0.384 -10.963 -0.597 1.00 0.00 H new ATOM 0 HA HIS A 30 0.202 -11.498 -3.433 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.842 -11.102 -1.223 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.324 -11.212 -2.905 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.591 -13.511 -3.895 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.540 -13.495 -0.252 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.304 -15.947 -3.199 1.00 0.00 H new ATOM 460 N ALA A 31 0.312 -8.553 -2.589 1.00 0.00 N ATOM 461 CA ALA A 31 0.130 -7.174 -2.955 1.00 0.00 C ATOM 462 C ALA A 31 0.733 -6.899 -4.300 1.00 0.00 C ATOM 463 O ALA A 31 1.810 -7.399 -4.630 1.00 0.00 O ATOM 464 CB ALA A 31 0.704 -6.240 -1.910 1.00 0.00 C ATOM 0 H ALA A 31 1.053 -8.720 -1.908 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.942 -6.987 -3.011 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.548 -5.207 -2.220 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.206 -6.411 -0.956 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.772 -6.429 -1.801 1.00 0.00 H new ATOM 470 N CYS A 32 0.033 -6.160 -5.081 1.00 0.00 N ATOM 471 CA CYS A 32 0.510 -5.789 -6.373 1.00 0.00 C ATOM 472 C CYS A 32 0.518 -4.278 -6.546 1.00 0.00 C ATOM 473 O CYS A 32 1.298 -3.738 -7.325 1.00 0.00 O ATOM 474 CB CYS A 32 -0.284 -6.504 -7.451 1.00 0.00 C ATOM 475 SG CYS A 32 -2.085 -6.432 -7.210 1.00 0.00 S ATOM 0 H CYS A 32 -0.889 -5.792 -4.847 1.00 0.00 H new ATOM 0 HA CYS A 32 1.547 -6.108 -6.473 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.039 -6.067 -8.419 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.027 -7.548 -7.485 1.00 0.00 H new ATOM 480 N LYS A 33 -0.307 -3.591 -5.773 1.00 0.00 N ATOM 481 CA LYS A 33 -0.357 -2.149 -5.814 1.00 0.00 C ATOM 482 C LYS A 33 -0.412 -1.636 -4.392 1.00 0.00 C ATOM 483 O LYS A 33 -1.043 -2.252 -3.543 1.00 0.00 O ATOM 484 CB LYS A 33 -1.596 -1.652 -6.584 1.00 0.00 C ATOM 485 CG LYS A 33 -1.653 -0.127 -6.749 1.00 0.00 C ATOM 486 CD LYS A 33 -2.995 0.361 -7.289 1.00 0.00 C ATOM 487 CE LYS A 33 -3.336 -0.224 -8.653 1.00 0.00 C ATOM 488 NZ LYS A 33 -4.629 0.291 -9.145 1.00 0.00 N ATOM 0 H LYS A 33 -0.952 -4.017 -5.108 1.00 0.00 H new ATOM 0 HA LYS A 33 0.529 -1.778 -6.329 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.609 -2.115 -7.570 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.494 -1.985 -6.063 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.461 0.345 -5.786 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.858 0.191 -7.424 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.782 0.100 -6.581 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.978 1.449 -7.360 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.548 0.023 -9.365 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.376 -1.311 -8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.836 -0.124 -10.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.382 0.034 -8.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.580 1.326 -9.231 1.00 0.00 H new ATOM 502 N GLY A 34 0.251 -0.557 -4.138 1.00 0.00 N ATOM 503 CA GLY A 34 0.210 0.049 -2.846 1.00 0.00 C ATOM 504 C GLY A 34 0.056 1.517 -3.015 1.00 0.00 C ATOM 505 O GLY A 34 0.836 2.130 -3.755 1.00 0.00 O ATOM 0 H GLY A 34 0.836 -0.070 -4.817 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.620 -0.354 -2.265 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.123 -0.174 -2.294 1.00 0.00 H new ATOM 509 N GLU A 35 -0.942 2.095 -2.406 1.00 0.00 N ATOM 510 CA GLU A 35 -1.154 3.502 -2.557 1.00 0.00 C ATOM 511 C GLU A 35 -0.972 4.222 -1.238 1.00 0.00 C ATOM 512 O GLU A 35 -1.466 3.788 -0.191 1.00 0.00 O ATOM 513 CB GLU A 35 -2.501 3.823 -3.212 1.00 0.00 C ATOM 514 CG GLU A 35 -2.628 5.284 -3.612 1.00 0.00 C ATOM 515 CD GLU A 35 -1.450 5.731 -4.450 1.00 0.00 C ATOM 516 OE1 GLU A 35 -1.481 5.572 -5.684 1.00 0.00 O ATOM 517 OE2 GLU A 35 -0.452 6.215 -3.875 1.00 0.00 O ATOM 0 H GLU A 35 -1.614 1.616 -1.806 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.392 3.874 -3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.629 3.197 -4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.305 3.569 -2.522 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.551 5.431 -4.172 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.696 5.903 -2.718 1.00 0.00 H new ATOM 524 N CYS A 36 -0.282 5.312 -1.311 1.00 0.00 N ATOM 525 CA CYS A 36 0.105 6.077 -0.176 1.00 0.00 C ATOM 526 C CYS A 36 -0.921 7.193 0.003 1.00 0.00 C ATOM 527 O CYS A 36 -0.903 8.183 -0.729 1.00 0.00 O ATOM 528 CB CYS A 36 1.501 6.644 -0.465 1.00 0.00 C ATOM 529 SG CYS A 36 2.419 7.268 0.967 1.00 0.00 S ATOM 0 H CYS A 36 0.038 5.707 -2.195 1.00 0.00 H new ATOM 0 HA CYS A 36 0.141 5.485 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.096 5.865 -0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.400 7.454 -1.187 1.00 0.00 H new ATOM 534 N GLU A 37 -1.848 7.016 0.926 1.00 0.00 N ATOM 535 CA GLU A 37 -2.935 7.970 1.080 1.00 0.00 C ATOM 536 C GLU A 37 -3.023 8.500 2.492 1.00 0.00 C ATOM 537 O GLU A 37 -3.033 7.725 3.470 1.00 0.00 O ATOM 538 CB GLU A 37 -4.261 7.343 0.692 1.00 0.00 C ATOM 539 CG GLU A 37 -4.302 6.807 -0.717 1.00 0.00 C ATOM 540 CD GLU A 37 -5.670 6.360 -1.109 1.00 0.00 C ATOM 541 OE1 GLU A 37 -6.319 7.059 -1.923 1.00 0.00 O ATOM 542 OE2 GLU A 37 -6.136 5.328 -0.614 1.00 0.00 O ATOM 0 H GLU A 37 -1.873 6.230 1.575 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.720 8.805 0.414 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.483 6.531 1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.050 8.086 0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.962 7.579 -1.408 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.609 5.971 -0.806 1.00 0.00 H new ATOM 549 N TYR A 38 -3.109 9.802 2.607 1.00 0.00 N ATOM 550 CA TYR A 38 -3.182 10.454 3.894 1.00 0.00 C ATOM 551 C TYR A 38 -4.545 10.321 4.518 1.00 0.00 C ATOM 552 O TYR A 38 -5.568 10.647 3.901 1.00 0.00 O ATOM 553 CB TYR A 38 -2.737 11.911 3.817 1.00 0.00 C ATOM 554 CG TYR A 38 -1.246 12.075 3.608 1.00 0.00 C ATOM 555 CD1 TYR A 38 -0.675 11.994 2.344 1.00 0.00 C ATOM 556 CD2 TYR A 38 -0.410 12.310 4.684 1.00 0.00 C ATOM 557 CE1 TYR A 38 0.681 12.141 2.166 1.00 0.00 C ATOM 558 CE2 TYR A 38 0.946 12.459 4.514 1.00 0.00 C ATOM 559 CZ TYR A 38 1.486 12.374 3.255 1.00 0.00 C ATOM 560 OH TYR A 38 2.835 12.523 3.086 1.00 0.00 O ATOM 0 H TYR A 38 -3.130 10.441 1.812 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.481 9.937 4.549 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.267 12.402 3.001 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.026 12.420 4.737 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.306 11.813 1.487 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.830 12.378 5.677 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.110 12.074 1.177 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.583 12.642 5.367 1.00 0.00 H new ATOM 0 HH TYR A 38 3.258 12.683 3.955 1.00 0.00 H new ATOM 570 N HIS A 39 -4.548 9.828 5.728 1.00 0.00 N ATOM 571 CA HIS A 39 -5.742 9.597 6.501 1.00 0.00 C ATOM 572 C HIS A 39 -5.461 9.985 7.923 1.00 0.00 C ATOM 573 O HIS A 39 -4.434 9.589 8.496 1.00 0.00 O ATOM 574 CB HIS A 39 -6.207 8.129 6.417 1.00 0.00 C ATOM 575 CG HIS A 39 -6.775 7.736 5.084 1.00 0.00 C ATOM 576 ND1 HIS A 39 -6.027 7.241 4.034 1.00 0.00 N ATOM 577 CD2 HIS A 39 -8.053 7.785 4.636 1.00 0.00 C ATOM 578 CE1 HIS A 39 -6.853 7.014 3.010 1.00 0.00 C ATOM 579 NE2 HIS A 39 -8.098 7.328 3.322 1.00 0.00 N ATOM 0 H HIS A 39 -3.693 9.567 6.219 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.553 10.202 6.096 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.362 7.479 6.645 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.960 7.954 7.185 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -5.020 7.078 4.040 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.903 8.125 5.209 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.544 6.624 2.051 1.00 0.00 H new ATOM 587 N GLY A 40 -6.336 10.763 8.489 1.00 0.00 N ATOM 588 CA GLY A 40 -6.110 11.261 9.806 1.00 0.00 C ATOM 589 C GLY A 40 -5.064 12.339 9.766 1.00 0.00 C ATOM 590 O GLY A 40 -5.259 13.375 9.128 1.00 0.00 O ATOM 0 H GLY A 40 -7.210 11.064 8.057 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.038 11.656 10.220 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.787 10.452 10.461 1.00 0.00 H new ATOM 594 N ARG A 41 -3.952 12.107 10.399 1.00 0.00 N ATOM 595 CA ARG A 41 -2.874 13.075 10.386 1.00 0.00 C ATOM 596 C ARG A 41 -1.612 12.478 9.780 1.00 0.00 C ATOM 597 O ARG A 41 -0.588 13.151 9.652 1.00 0.00 O ATOM 598 CB ARG A 41 -2.619 13.602 11.795 1.00 0.00 C ATOM 599 CG ARG A 41 -3.835 14.284 12.392 1.00 0.00 C ATOM 600 CD ARG A 41 -3.615 14.700 13.822 1.00 0.00 C ATOM 601 NE ARG A 41 -4.834 15.274 14.389 1.00 0.00 N ATOM 602 CZ ARG A 41 -5.087 15.444 15.688 1.00 0.00 C ATOM 603 NH1 ARG A 41 -4.162 15.154 16.601 1.00 0.00 N ATOM 604 NH2 ARG A 41 -6.260 15.927 16.064 1.00 0.00 N ATOM 0 H ARG A 41 -3.759 11.259 10.933 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.171 13.915 9.758 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.318 12.776 12.439 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.788 14.306 11.770 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.086 15.161 11.796 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.689 13.609 12.340 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -3.305 13.838 14.413 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.806 15.429 13.873 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.556 15.571 13.733 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.251 14.799 16.309 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.364 15.287 17.592 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.962 16.166 15.363 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.463 16.060 17.055 1.00 0.00 H new ATOM 618 N GLU A 42 -1.687 11.234 9.374 1.00 0.00 N ATOM 619 CA GLU A 42 -0.542 10.579 8.797 1.00 0.00 C ATOM 620 C GLU A 42 -0.926 9.910 7.499 1.00 0.00 C ATOM 621 O GLU A 42 -2.019 10.132 6.982 1.00 0.00 O ATOM 622 CB GLU A 42 0.093 9.596 9.781 1.00 0.00 C ATOM 623 CG GLU A 42 -0.794 8.449 10.216 1.00 0.00 C ATOM 624 CD GLU A 42 -0.096 7.575 11.211 1.00 0.00 C ATOM 625 OE1 GLU A 42 -0.298 7.776 12.429 1.00 0.00 O ATOM 626 OE2 GLU A 42 0.709 6.696 10.803 1.00 0.00 O ATOM 0 H GLU A 42 -2.526 10.658 9.433 1.00 0.00 H new ATOM 0 HA GLU A 42 0.215 11.332 8.577 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.994 9.184 9.326 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.407 10.147 10.668 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.712 8.841 10.653 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.082 7.858 9.347 1.00 0.00 H new ATOM 633 N VAL A 43 -0.054 9.115 6.968 1.00 0.00 N ATOM 634 CA VAL A 43 -0.317 8.472 5.730 1.00 0.00 C ATOM 635 C VAL A 43 -0.418 6.969 5.916 1.00 0.00 C ATOM 636 O VAL A 43 0.336 6.374 6.692 1.00 0.00 O ATOM 637 CB VAL A 43 0.733 8.853 4.656 1.00 0.00 C ATOM 638 CG1 VAL A 43 2.133 8.421 5.048 1.00 0.00 C ATOM 639 CG2 VAL A 43 0.350 8.303 3.313 1.00 0.00 C ATOM 0 H VAL A 43 0.853 8.897 7.380 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.281 8.825 5.365 1.00 0.00 H new ATOM 0 HB VAL A 43 0.745 9.941 4.587 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.835 8.709 4.266 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.414 8.904 5.984 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.157 7.339 5.177 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.103 8.584 2.577 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.286 7.216 3.370 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.617 8.709 3.016 1.00 0.00 H new ATOM 649 N HIS A 44 -1.372 6.375 5.258 1.00 0.00 N ATOM 650 CA HIS A 44 -1.571 4.960 5.328 1.00 0.00 C ATOM 651 C HIS A 44 -1.233 4.360 3.991 1.00 0.00 C ATOM 652 O HIS A 44 -1.565 4.928 2.939 1.00 0.00 O ATOM 653 CB HIS A 44 -3.020 4.605 5.723 1.00 0.00 C ATOM 654 CG HIS A 44 -3.443 5.087 7.090 1.00 0.00 C ATOM 655 ND1 HIS A 44 -4.752 5.130 7.514 1.00 0.00 N ATOM 656 CD2 HIS A 44 -2.701 5.535 8.141 1.00 0.00 C ATOM 657 CE1 HIS A 44 -4.774 5.593 8.768 1.00 0.00 C ATOM 658 NE2 HIS A 44 -3.550 5.854 9.197 1.00 0.00 N ATOM 0 H HIS A 44 -2.035 6.863 4.656 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.919 4.552 6.101 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.697 5.026 4.980 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.137 3.522 5.683 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.625 5.628 8.153 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.671 5.735 9.353 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -3.283 6.215 10.113 1.00 0.00 H new ATOM 666 N CYS A 45 -0.549 3.272 4.024 1.00 0.00 N ATOM 667 CA CYS A 45 -0.162 2.575 2.839 1.00 0.00 C ATOM 668 C CYS A 45 -1.212 1.499 2.586 1.00 0.00 C ATOM 669 O CYS A 45 -1.355 0.558 3.382 1.00 0.00 O ATOM 670 CB CYS A 45 1.237 1.974 3.070 1.00 0.00 C ATOM 671 SG CYS A 45 2.041 1.189 1.653 1.00 0.00 S ATOM 0 H CYS A 45 -0.235 2.830 4.888 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.107 3.227 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.890 2.768 3.433 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.160 1.235 3.867 1.00 0.00 H new ATOM 676 N HIS A 46 -2.009 1.697 1.557 1.00 0.00 N ATOM 677 CA HIS A 46 -3.065 0.774 1.205 1.00 0.00 C ATOM 678 C HIS A 46 -2.561 -0.268 0.266 1.00 0.00 C ATOM 679 O HIS A 46 -2.197 0.024 -0.875 1.00 0.00 O ATOM 680 CB HIS A 46 -4.272 1.489 0.596 1.00 0.00 C ATOM 681 CG HIS A 46 -5.106 2.227 1.586 1.00 0.00 C ATOM 682 ND1 HIS A 46 -5.746 3.419 1.329 1.00 0.00 N ATOM 683 CD2 HIS A 46 -5.475 1.868 2.838 1.00 0.00 C ATOM 684 CE1 HIS A 46 -6.464 3.732 2.398 1.00 0.00 C ATOM 685 NE2 HIS A 46 -6.336 2.823 3.348 1.00 0.00 N ATOM 0 H HIS A 46 -1.942 2.506 0.939 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.393 0.296 2.128 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.921 2.190 -0.162 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.896 0.755 0.087 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -5.679 3.964 0.469 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.149 0.978 3.356 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.076 4.618 2.482 1.00 0.00 H new ATOM 693 N CYS A 47 -2.536 -1.465 0.738 1.00 0.00 N ATOM 694 CA CYS A 47 -2.035 -2.560 -0.019 1.00 0.00 C ATOM 695 C CYS A 47 -3.145 -3.272 -0.744 1.00 0.00 C ATOM 696 O CYS A 47 -3.982 -3.927 -0.127 1.00 0.00 O ATOM 697 CB CYS A 47 -1.295 -3.492 0.914 1.00 0.00 C ATOM 698 SG CYS A 47 0.022 -2.629 1.806 1.00 0.00 S ATOM 0 H CYS A 47 -2.866 -1.715 1.670 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.348 -2.194 -0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.995 -3.926 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.869 -4.317 0.343 1.00 0.00 H new ATOM 703 N TYR A 48 -3.159 -3.127 -2.041 1.00 0.00 N ATOM 704 CA TYR A 48 -4.141 -3.757 -2.884 1.00 0.00 C ATOM 705 C TYR A 48 -3.525 -5.019 -3.426 1.00 0.00 C ATOM 706 O TYR A 48 -2.366 -5.005 -3.908 1.00 0.00 O ATOM 707 CB TYR A 48 -4.529 -2.849 -4.056 1.00 0.00 C ATOM 708 CG TYR A 48 -5.059 -1.485 -3.669 1.00 0.00 C ATOM 709 CD1 TYR A 48 -4.217 -0.381 -3.618 1.00 0.00 C ATOM 710 CD2 TYR A 48 -6.397 -1.295 -3.371 1.00 0.00 C ATOM 711 CE1 TYR A 48 -4.694 0.865 -3.280 1.00 0.00 C ATOM 712 CE2 TYR A 48 -6.879 -0.050 -3.031 1.00 0.00 C ATOM 713 CZ TYR A 48 -6.026 1.026 -2.988 1.00 0.00 C ATOM 714 OH TYR A 48 -6.509 2.264 -2.647 1.00 0.00 O ATOM 0 H TYR A 48 -2.480 -2.561 -2.550 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.041 -3.963 -2.305 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.656 -2.714 -4.694 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.285 -3.358 -4.654 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.169 -0.503 -3.848 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.074 -2.136 -3.406 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.024 1.712 -3.245 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -7.926 0.080 -2.799 1.00 0.00 H new ATOM 0 HH TYR A 48 -7.471 2.203 -2.472 1.00 0.00 H new ATOM 724 N GLY A 49 -4.242 -6.091 -3.363 1.00 0.00 N ATOM 725 CA GLY A 49 -3.682 -7.325 -3.796 1.00 0.00 C ATOM 726 C GLY A 49 -4.599 -8.123 -4.645 1.00 0.00 C ATOM 727 O GLY A 49 -5.706 -7.676 -4.975 1.00 0.00 O ATOM 0 H GLY A 49 -5.202 -6.138 -3.021 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.766 -7.124 -4.352 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.402 -7.914 -2.923 1.00 0.00 H new ATOM 731 N ASP A 50 -4.145 -9.290 -4.993 1.00 0.00 N ATOM 732 CA ASP A 50 -4.887 -10.218 -5.809 1.00 0.00 C ATOM 733 C ASP A 50 -4.888 -11.560 -5.104 1.00 0.00 C ATOM 734 O ASP A 50 -3.814 -12.124 -4.817 1.00 0.00 O ATOM 735 CB ASP A 50 -4.212 -10.338 -7.181 1.00 0.00 C ATOM 736 CG ASP A 50 -4.932 -11.243 -8.166 1.00 0.00 C ATOM 737 OD1 ASP A 50 -4.753 -12.460 -8.117 1.00 0.00 O ATOM 738 OD2 ASP A 50 -5.590 -10.726 -9.099 1.00 0.00 O ATOM 0 H ASP A 50 -3.227 -9.636 -4.713 1.00 0.00 H new ATOM 0 HA ASP A 50 -5.911 -9.875 -5.956 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -4.128 -9.343 -7.618 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -3.198 -10.711 -7.040 1.00 0.00 H new ATOM 743 N TYR A 51 -6.061 -12.041 -4.755 1.00 0.00 N ATOM 744 CA TYR A 51 -6.170 -13.308 -4.085 1.00 0.00 C ATOM 745 C TYR A 51 -5.992 -14.405 -5.108 1.00 0.00 C ATOM 746 O TYR A 51 -6.861 -14.635 -5.962 1.00 0.00 O ATOM 747 CB TYR A 51 -7.515 -13.436 -3.351 1.00 0.00 C ATOM 748 CG TYR A 51 -7.733 -12.392 -2.268 1.00 0.00 C ATOM 749 CD1 TYR A 51 -8.588 -11.319 -2.470 1.00 0.00 C ATOM 750 CD2 TYR A 51 -7.077 -12.477 -1.052 1.00 0.00 C ATOM 751 CE1 TYR A 51 -8.778 -10.365 -1.498 1.00 0.00 C ATOM 752 CE2 TYR A 51 -7.263 -11.531 -0.070 1.00 0.00 C ATOM 753 CZ TYR A 51 -8.114 -10.474 -0.300 1.00 0.00 C ATOM 754 OH TYR A 51 -8.304 -9.520 0.673 1.00 0.00 O ATOM 0 H TYR A 51 -6.950 -11.570 -4.926 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.393 -13.390 -3.325 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.323 -13.362 -4.079 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.579 -14.428 -2.903 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -9.115 -11.231 -3.409 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.405 -13.303 -0.870 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -9.445 -9.535 -1.675 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.745 -11.617 0.874 1.00 0.00 H new ATOM 0 HH TYR A 51 -9.007 -8.899 0.389 1.00 0.00 H new ATOM 764 N HIS A 52 -4.872 -15.058 -5.020 1.00 0.00 N ATOM 765 CA HIS A 52 -4.458 -16.053 -5.966 1.00 0.00 C ATOM 766 C HIS A 52 -3.665 -17.097 -5.212 1.00 0.00 C ATOM 767 O HIS A 52 -2.440 -16.942 -5.062 1.00 0.00 O ATOM 768 CB HIS A 52 -3.598 -15.369 -7.063 1.00 0.00 C ATOM 769 CG HIS A 52 -3.016 -16.278 -8.111 1.00 0.00 C ATOM 770 ND1 HIS A 52 -1.660 -16.458 -8.295 1.00 0.00 N ATOM 771 CD2 HIS A 52 -3.623 -17.031 -9.058 1.00 0.00 C ATOM 772 CE1 HIS A 52 -1.485 -17.290 -9.317 1.00 0.00 C ATOM 773 NE2 HIS A 52 -2.646 -17.671 -9.820 1.00 0.00 N ATOM 774 OXT HIS A 52 -4.271 -18.037 -4.686 1.00 0.00 O ATOM 0 H HIS A 52 -4.201 -14.909 -4.266 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.308 -16.531 -6.452 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.212 -14.619 -7.562 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -2.780 -14.839 -6.576 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.690 -17.121 -9.200 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.523 -17.612 -9.687 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.797 -18.304 -10.605 1.00 0.00 H new TER 782 HIS A 52