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 Single : A 1 ALA N :NH3+ -162:sc= 1.32 (180deg=1.11) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.0771 F(o=-0.96,f=-0.077) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= -0.0177 (180deg=-0.25) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HE2:sc= -0.0258 F(o=-0.55,f=-0.026) USER MOD Single : A 28 TYR OH : rot -179:sc= -0.149 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 33 LYS NZ :NH3+ -171:sc= 0.954 (180deg=0.757) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 44 HIS : no HE2:sc= 1.13 K(o=1.1,f=-3.6!) USER MOD Single : A 46 HIS : no HE2:sc= -1.36 K(o=-1.4,f=-2.6!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc=-0.00584 USER MOD Single : A 52 HIS : no HE2:sc= 0.746 K(o=0.75,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.060 -11.579 -11.518 1.00 0.00 N ATOM 2 CA ALA A 1 -6.902 -10.398 -11.669 1.00 0.00 C ATOM 3 C ALA A 1 -6.104 -9.152 -11.291 1.00 0.00 C ATOM 4 O ALA A 1 -4.895 -9.246 -11.016 1.00 0.00 O ATOM 5 CB ALA A 1 -8.151 -10.533 -10.819 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.475 -12.371 -12.048 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.109 -11.376 -11.886 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.995 -11.833 -10.511 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.217 -10.303 -12.708 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.771 -9.645 -10.940 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.712 -11.413 -11.133 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.869 -10.638 -9.771 1.00 0.00 H new ATOM 11 N HIS A 2 -6.748 -7.994 -11.276 1.00 0.00 N ATOM 12 CA HIS A 2 -6.053 -6.747 -10.985 1.00 0.00 C ATOM 13 C HIS A 2 -5.946 -6.515 -9.492 1.00 0.00 C ATOM 14 O HIS A 2 -6.757 -7.037 -8.699 1.00 0.00 O ATOM 15 CB HIS A 2 -6.707 -5.548 -11.685 1.00 0.00 C ATOM 16 CG HIS A 2 -6.687 -5.643 -13.183 1.00 0.00 C ATOM 17 ND1 HIS A 2 -5.668 -5.162 -13.978 1.00 0.00 N ATOM 18 CD2 HIS A 2 -7.582 -6.201 -14.027 1.00 0.00 C ATOM 19 CE1 HIS A 2 -5.963 -5.439 -15.249 1.00 0.00 C ATOM 20 NE2 HIS A 2 -7.119 -6.075 -15.338 1.00 0.00 N ATOM 0 H HIS A 2 -7.746 -7.891 -11.461 1.00 0.00 H new ATOM 0 HA HIS A 2 -5.044 -6.842 -11.385 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -7.740 -5.461 -11.349 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -6.194 -4.636 -11.380 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -8.509 -6.671 -13.734 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -5.341 -5.179 -16.093 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.577 -6.405 -16.188 1.00 0.00 H new ATOM 28 N CYS A 3 -4.974 -5.736 -9.110 1.00 0.00 N ATOM 29 CA CYS A 3 -4.674 -5.514 -7.720 1.00 0.00 C ATOM 30 C CYS A 3 -5.492 -4.365 -7.143 1.00 0.00 C ATOM 31 O CYS A 3 -5.017 -3.244 -7.044 1.00 0.00 O ATOM 32 CB CYS A 3 -3.183 -5.237 -7.564 1.00 0.00 C ATOM 33 SG CYS A 3 -2.127 -6.476 -8.389 1.00 0.00 S ATOM 0 H CYS A 3 -4.364 -5.234 -9.755 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.941 -6.412 -7.163 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.959 -4.251 -7.971 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.935 -5.208 -6.503 1.00 0.00 H new ATOM 38 N ASP A 4 -6.740 -4.634 -6.827 1.00 0.00 N ATOM 39 CA ASP A 4 -7.610 -3.619 -6.215 1.00 0.00 C ATOM 40 C ASP A 4 -8.154 -4.058 -4.896 1.00 0.00 C ATOM 41 O ASP A 4 -8.869 -3.309 -4.240 1.00 0.00 O ATOM 42 CB ASP A 4 -8.771 -3.197 -7.120 1.00 0.00 C ATOM 43 CG ASP A 4 -8.422 -2.076 -8.055 1.00 0.00 C ATOM 44 OD1 ASP A 4 -8.040 -2.344 -9.208 1.00 0.00 O ATOM 45 OD2 ASP A 4 -8.557 -0.889 -7.661 1.00 0.00 O ATOM 0 H ASP A 4 -7.186 -5.539 -6.978 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.963 -2.755 -6.064 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.099 -4.058 -7.703 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.614 -2.893 -6.499 1.00 0.00 H new ATOM 50 N HIS A 5 -7.818 -5.247 -4.486 1.00 0.00 N ATOM 51 CA HIS A 5 -8.326 -5.758 -3.240 1.00 0.00 C ATOM 52 C HIS A 5 -7.514 -5.185 -2.101 1.00 0.00 C ATOM 53 O HIS A 5 -6.328 -5.493 -1.962 1.00 0.00 O ATOM 54 CB HIS A 5 -8.276 -7.298 -3.234 1.00 0.00 C ATOM 55 CG HIS A 5 -8.891 -7.989 -2.030 1.00 0.00 C ATOM 56 ND1 HIS A 5 -9.129 -7.548 -0.761 1.00 0.00 N flip ATOM 57 CD2 HIS A 5 -9.284 -9.300 -2.042 1.00 0.00 C flip ATOM 58 CE1 HIS A 5 -9.658 -8.583 -0.006 1.00 0.00 C flip ATOM 59 NE2 HIS A 5 -9.729 -9.615 -0.825 1.00 0.00 N flip ATOM 0 H HIS A 5 -7.198 -5.880 -4.991 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.367 -5.459 -3.118 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.781 -7.660 -4.130 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.233 -7.606 -3.309 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.241 -9.965 -2.892 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.950 -8.551 1.033 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.079 -10.536 -0.561 1.00 0.00 H new ATOM 67 N PHE A 6 -8.142 -4.324 -1.328 1.00 0.00 N ATOM 68 CA PHE A 6 -7.542 -3.768 -0.144 1.00 0.00 C ATOM 69 C PHE A 6 -7.351 -4.878 0.878 1.00 0.00 C ATOM 70 O PHE A 6 -8.314 -5.373 1.469 1.00 0.00 O ATOM 71 CB PHE A 6 -8.416 -2.624 0.410 1.00 0.00 C ATOM 72 CG PHE A 6 -8.009 -2.115 1.771 1.00 0.00 C ATOM 73 CD1 PHE A 6 -8.791 -2.402 2.879 1.00 0.00 C ATOM 74 CD2 PHE A 6 -6.857 -1.368 1.949 1.00 0.00 C ATOM 75 CE1 PHE A 6 -8.437 -1.956 4.133 1.00 0.00 C ATOM 76 CE2 PHE A 6 -6.503 -0.920 3.207 1.00 0.00 C ATOM 77 CZ PHE A 6 -7.292 -1.214 4.296 1.00 0.00 C ATOM 0 H PHE A 6 -9.089 -3.991 -1.509 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.567 -3.342 -0.381 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.391 -1.793 -0.295 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.449 -2.968 0.461 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.692 -2.985 2.757 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.232 -1.134 1.100 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.058 -2.189 4.986 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.603 -0.337 3.337 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.011 -0.862 5.278 1.00 0.00 H new ATOM 87 N LEU A 7 -6.126 -5.297 1.020 1.00 0.00 N ATOM 88 CA LEU A 7 -5.767 -6.381 1.902 1.00 0.00 C ATOM 89 C LEU A 7 -5.553 -5.848 3.298 1.00 0.00 C ATOM 90 O LEU A 7 -6.155 -6.315 4.272 1.00 0.00 O ATOM 91 CB LEU A 7 -4.469 -7.047 1.414 1.00 0.00 C ATOM 92 CG LEU A 7 -4.462 -7.601 -0.017 1.00 0.00 C ATOM 93 CD1 LEU A 7 -3.119 -8.227 -0.332 1.00 0.00 C ATOM 94 CD2 LEU A 7 -5.576 -8.613 -0.221 1.00 0.00 C ATOM 0 H LEU A 7 -5.334 -4.892 0.521 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.573 -7.115 1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.663 -6.318 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.232 -7.865 2.094 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.634 -6.769 -0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.129 -8.616 -1.350 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.336 -7.475 -0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.925 -9.042 0.366 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.545 -8.987 -1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.445 -9.443 0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.539 -8.136 -0.038 1.00 0.00 H new ATOM 106 N GLY A 8 -4.726 -4.850 3.387 1.00 0.00 N ATOM 107 CA GLY A 8 -4.378 -4.293 4.643 1.00 0.00 C ATOM 108 C GLY A 8 -3.610 -3.039 4.459 1.00 0.00 C ATOM 109 O GLY A 8 -3.622 -2.461 3.365 1.00 0.00 O ATOM 0 H GLY A 8 -4.278 -4.405 2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.280 -4.093 5.221 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.786 -5.009 5.214 1.00 0.00 H new ATOM 113 N GLU A 9 -2.919 -2.632 5.470 1.00 0.00 N ATOM 114 CA GLU A 9 -2.190 -1.400 5.440 1.00 0.00 C ATOM 115 C GLU A 9 -0.789 -1.591 5.991 1.00 0.00 C ATOM 116 O GLU A 9 -0.556 -2.441 6.871 1.00 0.00 O ATOM 117 CB GLU A 9 -2.955 -0.337 6.227 1.00 0.00 C ATOM 118 CG GLU A 9 -3.214 -0.725 7.668 1.00 0.00 C ATOM 119 CD GLU A 9 -4.118 0.231 8.364 1.00 0.00 C ATOM 120 OE1 GLU A 9 -5.337 -0.018 8.401 1.00 0.00 O ATOM 121 OE2 GLU A 9 -3.631 1.253 8.893 1.00 0.00 O ATOM 0 H GLU A 9 -2.841 -3.145 6.348 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.091 -1.066 4.407 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.392 0.596 6.205 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.908 -0.146 5.733 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.653 -1.722 7.699 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.266 -0.777 8.203 1.00 0.00 H new ATOM 128 N ALA A 10 0.122 -0.830 5.471 1.00 0.00 N ATOM 129 CA ALA A 10 1.499 -0.874 5.862 1.00 0.00 C ATOM 130 C ALA A 10 1.975 0.541 6.184 1.00 0.00 C ATOM 131 O ALA A 10 1.404 1.517 5.685 1.00 0.00 O ATOM 132 CB ALA A 10 2.333 -1.473 4.735 1.00 0.00 C ATOM 0 H ALA A 10 -0.075 -0.142 4.744 1.00 0.00 H new ATOM 0 HA ALA A 10 1.613 -1.498 6.748 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.380 -1.505 5.035 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.985 -2.484 4.523 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.231 -0.859 3.840 1.00 0.00 H new ATOM 138 N PRO A 11 2.960 0.692 7.068 1.00 0.00 N ATOM 139 CA PRO A 11 3.528 1.989 7.375 1.00 0.00 C ATOM 140 C PRO A 11 4.774 2.322 6.511 1.00 0.00 C ATOM 141 O PRO A 11 5.689 1.492 6.356 1.00 0.00 O ATOM 142 CB PRO A 11 3.914 1.839 8.841 1.00 0.00 C ATOM 143 CG PRO A 11 4.255 0.386 9.004 1.00 0.00 C ATOM 144 CD PRO A 11 3.554 -0.370 7.897 1.00 0.00 C ATOM 0 HA PRO A 11 2.833 2.804 7.172 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.763 2.475 9.093 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.093 2.128 9.497 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.333 0.236 8.948 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.933 0.023 9.980 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.253 -0.980 7.325 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.792 -1.042 8.292 1.00 0.00 H new ATOM 152 N VAL A 12 4.788 3.513 5.944 1.00 0.00 N ATOM 153 CA VAL A 12 5.904 4.004 5.160 1.00 0.00 C ATOM 154 C VAL A 12 5.834 5.530 5.055 1.00 0.00 C ATOM 155 O VAL A 12 4.790 6.095 4.699 1.00 0.00 O ATOM 156 CB VAL A 12 6.000 3.336 3.736 1.00 0.00 C ATOM 157 CG1 VAL A 12 4.739 3.538 2.922 1.00 0.00 C ATOM 158 CG2 VAL A 12 7.218 3.834 2.964 1.00 0.00 C ATOM 0 H VAL A 12 4.015 4.175 6.016 1.00 0.00 H new ATOM 0 HA VAL A 12 6.818 3.721 5.682 1.00 0.00 H new ATOM 0 HB VAL A 12 6.115 2.265 3.905 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.853 3.060 1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.892 3.095 3.447 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.562 4.605 2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.252 3.352 1.987 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.149 4.914 2.834 1.00 0.00 H new ATOM 0 HG23 VAL A 12 8.124 3.592 3.519 1.00 0.00 H new ATOM 168 N TYR A 13 6.912 6.185 5.397 1.00 0.00 N ATOM 169 CA TYR A 13 6.973 7.617 5.325 1.00 0.00 C ATOM 170 C TYR A 13 8.368 8.032 4.852 1.00 0.00 C ATOM 171 O TYR A 13 9.363 7.530 5.375 1.00 0.00 O ATOM 172 CB TYR A 13 6.642 8.242 6.694 1.00 0.00 C ATOM 173 CG TYR A 13 6.561 9.750 6.672 1.00 0.00 C ATOM 174 CD1 TYR A 13 7.619 10.530 7.107 1.00 0.00 C ATOM 175 CD2 TYR A 13 5.429 10.391 6.192 1.00 0.00 C ATOM 176 CE1 TYR A 13 7.551 11.901 7.065 1.00 0.00 C ATOM 177 CE2 TYR A 13 5.352 11.763 6.151 1.00 0.00 C ATOM 178 CZ TYR A 13 6.416 12.514 6.587 1.00 0.00 C ATOM 179 OH TYR A 13 6.355 13.882 6.537 1.00 0.00 O ATOM 0 H TYR A 13 7.768 5.742 5.731 1.00 0.00 H new ATOM 0 HA TYR A 13 6.233 7.980 4.612 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.691 7.841 7.045 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.401 7.939 7.415 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.511 10.053 7.485 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.593 9.802 5.844 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.386 12.496 7.406 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.461 12.247 5.779 1.00 0.00 H new ATOM 0 HH TYR A 13 5.488 14.158 6.174 1.00 0.00 H new ATOM 189 N PRO A 14 8.475 8.908 3.829 1.00 0.00 N ATOM 190 CA PRO A 14 7.319 9.476 3.131 1.00 0.00 C ATOM 191 C PRO A 14 6.656 8.427 2.250 1.00 0.00 C ATOM 192 O PRO A 14 7.331 7.543 1.692 1.00 0.00 O ATOM 193 CB PRO A 14 7.923 10.598 2.282 1.00 0.00 C ATOM 194 CG PRO A 14 9.337 10.189 2.056 1.00 0.00 C ATOM 195 CD PRO A 14 9.749 9.395 3.268 1.00 0.00 C ATOM 0 HA PRO A 14 6.545 9.832 3.811 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.389 10.711 1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.867 11.557 2.797 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.428 9.590 1.150 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.978 11.061 1.927 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.407 8.569 2.999 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.290 10.013 3.985 1.00 0.00 H new ATOM 203 N CYS A 15 5.369 8.496 2.138 1.00 0.00 N ATOM 204 CA CYS A 15 4.660 7.508 1.397 1.00 0.00 C ATOM 205 C CYS A 15 4.605 7.904 -0.058 1.00 0.00 C ATOM 206 O CYS A 15 3.866 8.817 -0.448 1.00 0.00 O ATOM 207 CB CYS A 15 3.254 7.291 1.966 1.00 0.00 C ATOM 208 SG CYS A 15 2.346 5.870 1.254 1.00 0.00 S ATOM 0 H CYS A 15 4.789 9.226 2.551 1.00 0.00 H new ATOM 0 HA CYS A 15 5.191 6.560 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.332 7.151 3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.668 8.196 1.804 1.00 0.00 H new ATOM 213 N LYS A 16 5.448 7.291 -0.830 1.00 0.00 N ATOM 214 CA LYS A 16 5.452 7.461 -2.236 1.00 0.00 C ATOM 215 C LYS A 16 4.697 6.279 -2.807 1.00 0.00 C ATOM 216 O LYS A 16 4.738 5.216 -2.213 1.00 0.00 O ATOM 217 CB LYS A 16 6.894 7.452 -2.734 1.00 0.00 C ATOM 218 CG LYS A 16 7.053 7.834 -4.179 1.00 0.00 C ATOM 219 CD LYS A 16 6.584 9.253 -4.394 1.00 0.00 C ATOM 220 CE LYS A 16 6.828 9.713 -5.812 1.00 0.00 C ATOM 221 NZ LYS A 16 8.271 9.786 -6.129 1.00 0.00 N ATOM 0 H LYS A 16 6.162 6.649 -0.487 1.00 0.00 H new ATOM 0 HA LYS A 16 4.991 8.402 -2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.481 8.137 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.311 6.456 -2.586 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.097 7.739 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.480 7.154 -4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.520 9.323 -4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.102 9.917 -3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.339 9.028 -6.505 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.374 10.693 -5.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.409 10.351 -6.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.778 10.232 -5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.642 8.826 -6.280 1.00 0.00 H new ATOM 235 N GLU A 17 4.024 6.465 -3.927 1.00 0.00 N ATOM 236 CA GLU A 17 3.219 5.407 -4.573 1.00 0.00 C ATOM 237 C GLU A 17 4.051 4.136 -4.749 1.00 0.00 C ATOM 238 O GLU A 17 3.677 3.065 -4.275 1.00 0.00 O ATOM 239 CB GLU A 17 2.698 5.833 -5.970 1.00 0.00 C ATOM 240 CG GLU A 17 2.125 7.246 -6.094 1.00 0.00 C ATOM 241 CD GLU A 17 3.195 8.302 -6.081 1.00 0.00 C ATOM 242 OE1 GLU A 17 3.855 8.516 -7.123 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.433 8.894 -5.011 1.00 0.00 O ATOM 0 H GLU A 17 4.011 7.353 -4.428 1.00 0.00 H new ATOM 0 HA GLU A 17 2.367 5.227 -3.918 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.518 5.736 -6.682 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.926 5.126 -6.274 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.553 7.323 -7.019 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.430 7.427 -5.274 1.00 0.00 H new ATOM 250 N LYS A 18 5.203 4.285 -5.399 1.00 0.00 N ATOM 251 CA LYS A 18 6.107 3.167 -5.661 1.00 0.00 C ATOM 252 C LYS A 18 6.631 2.558 -4.355 1.00 0.00 C ATOM 253 O LYS A 18 6.686 1.336 -4.209 1.00 0.00 O ATOM 254 CB LYS A 18 7.274 3.626 -6.539 1.00 0.00 C ATOM 255 CG LYS A 18 8.241 2.519 -6.931 1.00 0.00 C ATOM 256 CD LYS A 18 9.370 3.061 -7.778 1.00 0.00 C ATOM 257 CE LYS A 18 10.329 1.963 -8.202 1.00 0.00 C ATOM 258 NZ LYS A 18 11.432 2.496 -9.018 1.00 0.00 N ATOM 0 H LYS A 18 5.535 5.180 -5.758 1.00 0.00 H new ATOM 0 HA LYS A 18 5.546 2.396 -6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.874 4.080 -7.446 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.826 4.403 -6.011 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.647 2.051 -6.034 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.708 1.744 -7.482 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.960 3.548 -8.663 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.913 3.822 -7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.734 1.471 -7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.788 1.205 -8.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.068 1.720 -9.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.046 2.944 -9.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.962 3.201 -8.467 1.00 0.00 H new ATOM 272 N ALA A 19 6.982 3.414 -3.404 1.00 0.00 N ATOM 273 CA ALA A 19 7.495 2.963 -2.113 1.00 0.00 C ATOM 274 C ALA A 19 6.424 2.194 -1.356 1.00 0.00 C ATOM 275 O ALA A 19 6.697 1.154 -0.772 1.00 0.00 O ATOM 276 CB ALA A 19 7.995 4.135 -1.288 1.00 0.00 C ATOM 0 H ALA A 19 6.921 4.428 -3.501 1.00 0.00 H new ATOM 0 HA ALA A 19 8.337 2.296 -2.296 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.372 3.772 -0.332 1.00 0.00 H new ATOM 0 HB2 ALA A 19 8.797 4.642 -1.825 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.176 4.833 -1.114 1.00 0.00 H new ATOM 282 N CYS A 20 5.210 2.703 -1.407 1.00 0.00 N ATOM 283 CA CYS A 20 4.056 2.083 -0.781 1.00 0.00 C ATOM 284 C CYS A 20 3.840 0.698 -1.399 1.00 0.00 C ATOM 285 O CYS A 20 3.749 -0.305 -0.692 1.00 0.00 O ATOM 286 CB CYS A 20 2.822 2.992 -0.983 1.00 0.00 C ATOM 287 SG CYS A 20 1.278 2.429 -0.206 1.00 0.00 S ATOM 0 H CYS A 20 4.992 3.573 -1.892 1.00 0.00 H new ATOM 0 HA CYS A 20 4.216 1.960 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.059 3.983 -0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.648 3.101 -2.053 1.00 0.00 H new ATOM 292 N LYS A 21 3.846 0.654 -2.730 1.00 0.00 N ATOM 293 CA LYS A 21 3.705 -0.584 -3.486 1.00 0.00 C ATOM 294 C LYS A 21 4.789 -1.598 -3.071 1.00 0.00 C ATOM 295 O LYS A 21 4.508 -2.783 -2.880 1.00 0.00 O ATOM 296 CB LYS A 21 3.802 -0.265 -4.989 1.00 0.00 C ATOM 297 CG LYS A 21 3.652 -1.453 -5.929 1.00 0.00 C ATOM 298 CD LYS A 21 3.747 -0.999 -7.381 1.00 0.00 C ATOM 299 CE LYS A 21 3.579 -2.157 -8.350 1.00 0.00 C ATOM 300 NZ LYS A 21 3.664 -1.716 -9.758 1.00 0.00 N ATOM 0 H LYS A 21 3.950 1.483 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 21 2.734 -1.032 -3.274 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.035 0.469 -5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.766 0.206 -5.180 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.428 -2.190 -5.720 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.693 -1.942 -5.757 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.982 -0.248 -7.577 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.712 -0.522 -7.550 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.347 -2.906 -8.157 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.616 -2.637 -8.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.544 -2.536 -10.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.915 -1.021 -9.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.593 -1.281 -9.930 1.00 0.00 H new ATOM 314 N SER A 22 6.004 -1.107 -2.902 1.00 0.00 N ATOM 315 CA SER A 22 7.129 -1.923 -2.509 1.00 0.00 C ATOM 316 C SER A 22 6.942 -2.464 -1.072 1.00 0.00 C ATOM 317 O SER A 22 7.011 -3.676 -0.849 1.00 0.00 O ATOM 318 CB SER A 22 8.438 -1.112 -2.645 1.00 0.00 C ATOM 319 OG SER A 22 9.593 -1.908 -2.383 1.00 0.00 O ATOM 0 H SER A 22 6.235 -0.123 -3.036 1.00 0.00 H new ATOM 0 HA SER A 22 7.191 -2.786 -3.172 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.504 -0.698 -3.651 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.415 -0.269 -1.954 1.00 0.00 H new ATOM 0 HG SER A 22 10.398 -1.358 -2.481 1.00 0.00 H new ATOM 325 N VAL A 23 6.665 -1.572 -0.125 1.00 0.00 N ATOM 326 CA VAL A 23 6.486 -1.941 1.288 1.00 0.00 C ATOM 327 C VAL A 23 5.292 -2.897 1.462 1.00 0.00 C ATOM 328 O VAL A 23 5.345 -3.870 2.256 1.00 0.00 O ATOM 329 CB VAL A 23 6.334 -0.673 2.187 1.00 0.00 C ATOM 330 CG1 VAL A 23 6.053 -1.039 3.635 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.600 0.165 2.114 1.00 0.00 C ATOM 0 H VAL A 23 6.557 -0.574 -0.308 1.00 0.00 H new ATOM 0 HA VAL A 23 7.383 -2.468 1.612 1.00 0.00 H new ATOM 0 HB VAL A 23 5.485 -0.102 1.812 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.954 -0.130 4.228 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.128 -1.612 3.692 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.876 -1.638 4.025 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.488 1.048 2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.447 -0.425 2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.773 0.473 1.083 1.00 0.00 H new ATOM 341 N CYS A 24 4.248 -2.660 0.697 1.00 0.00 N ATOM 342 CA CYS A 24 3.095 -3.528 0.694 1.00 0.00 C ATOM 343 C CYS A 24 3.425 -4.948 0.304 1.00 0.00 C ATOM 344 O CYS A 24 2.847 -5.859 0.841 1.00 0.00 O ATOM 345 CB CYS A 24 1.967 -2.979 -0.159 1.00 0.00 C ATOM 346 SG CYS A 24 1.028 -1.687 0.672 1.00 0.00 S ATOM 0 H CYS A 24 4.176 -1.864 0.063 1.00 0.00 H new ATOM 0 HA CYS A 24 2.749 -3.556 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.379 -2.582 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.295 -3.793 -0.431 1.00 0.00 H new ATOM 351 N LYS A 25 4.395 -5.143 -0.578 1.00 0.00 N ATOM 352 CA LYS A 25 4.771 -6.493 -0.999 1.00 0.00 C ATOM 353 C LYS A 25 5.577 -7.196 0.080 1.00 0.00 C ATOM 354 O LYS A 25 5.707 -8.426 0.071 1.00 0.00 O ATOM 355 CB LYS A 25 5.577 -6.481 -2.295 1.00 0.00 C ATOM 356 CG LYS A 25 4.844 -5.893 -3.483 1.00 0.00 C ATOM 357 CD LYS A 25 5.649 -6.038 -4.767 1.00 0.00 C ATOM 358 CE LYS A 25 6.995 -5.327 -4.695 1.00 0.00 C ATOM 359 NZ LYS A 25 7.754 -5.465 -5.949 1.00 0.00 N ATOM 0 H LYS A 25 4.933 -4.395 -1.014 1.00 0.00 H new ATOM 0 HA LYS A 25 3.841 -7.035 -1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.494 -5.915 -2.133 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.872 -7.503 -2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.881 -6.390 -3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.639 -4.838 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.811 -7.096 -4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.073 -5.636 -5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.837 -4.270 -4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.578 -5.736 -3.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.663 -4.968 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.927 -6.472 -6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.208 -5.052 -6.732 1.00 0.00 H new ATOM 373 N GLU A 26 6.129 -6.419 0.989 1.00 0.00 N ATOM 374 CA GLU A 26 6.925 -6.958 2.064 1.00 0.00 C ATOM 375 C GLU A 26 6.005 -7.403 3.189 1.00 0.00 C ATOM 376 O GLU A 26 6.216 -8.446 3.816 1.00 0.00 O ATOM 377 CB GLU A 26 7.914 -5.906 2.579 1.00 0.00 C ATOM 378 CG GLU A 26 8.774 -5.269 1.496 1.00 0.00 C ATOM 379 CD GLU A 26 9.588 -6.266 0.711 1.00 0.00 C ATOM 380 OE1 GLU A 26 10.743 -6.548 1.096 1.00 0.00 O ATOM 381 OE2 GLU A 26 9.117 -6.751 -0.334 1.00 0.00 O ATOM 0 H GLU A 26 6.038 -5.403 1.001 1.00 0.00 H new ATOM 0 HA GLU A 26 7.495 -7.811 1.696 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.357 -5.122 3.092 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.567 -6.370 3.319 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.131 -4.717 0.811 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.446 -4.545 1.956 1.00 0.00 H new ATOM 388 N HIS A 27 4.990 -6.603 3.449 1.00 0.00 N ATOM 389 CA HIS A 27 4.010 -6.939 4.481 1.00 0.00 C ATOM 390 C HIS A 27 3.003 -7.955 3.963 1.00 0.00 C ATOM 391 O HIS A 27 2.677 -8.926 4.637 1.00 0.00 O ATOM 392 CB HIS A 27 3.277 -5.692 5.006 1.00 0.00 C ATOM 393 CG HIS A 27 4.124 -4.756 5.814 1.00 0.00 C ATOM 394 ND1 HIS A 27 5.108 -3.921 5.427 1.00 0.00 N flip ATOM 395 CD2 HIS A 27 4.003 -4.594 7.175 1.00 0.00 C flip ATOM 396 CE1 HIS A 27 5.606 -3.245 6.540 1.00 0.00 C flip ATOM 397 NE2 HIS A 27 4.902 -3.690 7.569 1.00 0.00 N flip ATOM 0 H HIS A 27 4.817 -5.720 2.968 1.00 0.00 H new ATOM 0 HA HIS A 27 4.562 -7.378 5.312 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.866 -5.146 4.157 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.433 -6.014 5.616 1.00 0.00 H new ATOM 0 HD1 HIS A 27 5.437 -3.802 4.469 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.301 -5.110 7.814 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.399 -2.512 6.559 1.00 0.00 H new ATOM 405 N TYR A 28 2.533 -7.740 2.771 1.00 0.00 N ATOM 406 CA TYR A 28 1.542 -8.589 2.182 1.00 0.00 C ATOM 407 C TYR A 28 2.091 -9.146 0.897 1.00 0.00 C ATOM 408 O TYR A 28 2.228 -8.434 -0.094 1.00 0.00 O ATOM 409 CB TYR A 28 0.243 -7.800 1.924 1.00 0.00 C ATOM 410 CG TYR A 28 -0.344 -7.175 3.171 1.00 0.00 C ATOM 411 CD1 TYR A 28 -1.275 -7.850 3.938 1.00 0.00 C ATOM 412 CD2 TYR A 28 0.055 -5.912 3.587 1.00 0.00 C ATOM 413 CE1 TYR A 28 -1.787 -7.287 5.086 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.450 -5.341 4.727 1.00 0.00 C ATOM 415 CZ TYR A 28 -1.373 -6.034 5.476 1.00 0.00 C ATOM 416 OH TYR A 28 -1.879 -5.479 6.619 1.00 0.00 O ATOM 0 H TYR A 28 2.828 -6.966 2.176 1.00 0.00 H new ATOM 0 HA TYR A 28 1.303 -9.407 2.862 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.443 -7.016 1.194 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.496 -8.467 1.480 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.605 -8.832 3.633 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.779 -5.367 3.000 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.511 -7.827 5.678 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.126 -4.357 5.034 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.497 -4.586 6.746 1.00 0.00 H new ATOM 426 N HIS A 29 2.403 -10.407 0.907 1.00 0.00 N ATOM 427 CA HIS A 29 3.006 -11.052 -0.244 1.00 0.00 C ATOM 428 C HIS A 29 2.060 -11.132 -1.434 1.00 0.00 C ATOM 429 O HIS A 29 2.500 -11.290 -2.584 1.00 0.00 O ATOM 430 CB HIS A 29 3.580 -12.424 0.118 1.00 0.00 C ATOM 431 CG HIS A 29 4.798 -12.345 0.992 1.00 0.00 C ATOM 432 ND1 HIS A 29 6.082 -12.522 0.533 1.00 0.00 N ATOM 433 CD2 HIS A 29 4.910 -12.107 2.320 1.00 0.00 C ATOM 434 CE1 HIS A 29 6.915 -12.394 1.566 1.00 0.00 C ATOM 435 NE2 HIS A 29 6.253 -12.139 2.680 1.00 0.00 N ATOM 0 H HIS A 29 2.252 -11.025 1.705 1.00 0.00 H new ATOM 0 HA HIS A 29 3.837 -10.419 -0.556 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.813 -13.008 0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.832 -12.958 -0.798 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.086 -11.922 2.994 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.989 -12.487 1.501 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.645 -11.995 3.611 1.00 0.00 H new ATOM 443 N HIS A 30 0.780 -10.989 -1.181 1.00 0.00 N ATOM 444 CA HIS A 30 -0.188 -11.007 -2.256 1.00 0.00 C ATOM 445 C HIS A 30 -0.447 -9.609 -2.796 1.00 0.00 C ATOM 446 O HIS A 30 -1.154 -9.442 -3.805 1.00 0.00 O ATOM 447 CB HIS A 30 -1.498 -11.675 -1.838 1.00 0.00 C ATOM 448 CG HIS A 30 -1.354 -13.119 -1.478 1.00 0.00 C ATOM 449 ND1 HIS A 30 -1.204 -14.125 -2.402 1.00 0.00 N ATOM 450 CD2 HIS A 30 -1.351 -13.719 -0.268 1.00 0.00 C ATOM 451 CE1 HIS A 30 -1.125 -15.285 -1.747 1.00 0.00 C ATOM 452 NE2 HIS A 30 -1.207 -15.092 -0.437 1.00 0.00 N ATOM 0 H HIS A 30 0.386 -10.860 -0.249 1.00 0.00 H new ATOM 0 HA HIS A 30 0.246 -11.606 -3.057 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.912 -11.138 -0.985 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.217 -11.584 -2.652 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.446 -13.212 0.681 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.010 -16.250 -2.219 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -1.172 -15.803 0.294 1.00 0.00 H new ATOM 460 N ALA A 31 0.144 -8.607 -2.156 1.00 0.00 N ATOM 461 CA ALA A 31 -0.041 -7.233 -2.568 1.00 0.00 C ATOM 462 C ALA A 31 0.828 -6.926 -3.760 1.00 0.00 C ATOM 463 O ALA A 31 1.965 -7.390 -3.855 1.00 0.00 O ATOM 464 CB ALA A 31 0.241 -6.264 -1.434 1.00 0.00 C ATOM 0 H ALA A 31 0.756 -8.727 -1.349 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.086 -7.106 -2.851 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.091 -5.242 -1.783 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.436 -6.467 -0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.271 -6.386 -1.099 1.00 0.00 H new ATOM 470 N CYS A 32 0.287 -6.181 -4.665 1.00 0.00 N ATOM 471 CA CYS A 32 0.974 -5.821 -5.882 1.00 0.00 C ATOM 472 C CYS A 32 0.720 -4.363 -6.258 1.00 0.00 C ATOM 473 O CYS A 32 1.167 -3.887 -7.291 1.00 0.00 O ATOM 474 CB CYS A 32 0.573 -6.795 -6.995 1.00 0.00 C ATOM 475 SG CYS A 32 -1.162 -7.386 -6.868 1.00 0.00 S ATOM 0 H CYS A 32 -0.654 -5.796 -4.589 1.00 0.00 H new ATOM 0 HA CYS A 32 2.050 -5.904 -5.728 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.712 -6.308 -7.960 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.243 -7.654 -6.973 1.00 0.00 H new ATOM 480 N LYS A 33 0.024 -3.657 -5.391 1.00 0.00 N ATOM 481 CA LYS A 33 -0.256 -2.256 -5.567 1.00 0.00 C ATOM 482 C LYS A 33 -0.391 -1.628 -4.196 1.00 0.00 C ATOM 483 O LYS A 33 -0.891 -2.265 -3.277 1.00 0.00 O ATOM 484 CB LYS A 33 -1.548 -2.062 -6.394 1.00 0.00 C ATOM 485 CG LYS A 33 -1.983 -0.610 -6.569 1.00 0.00 C ATOM 486 CD LYS A 33 -3.263 -0.501 -7.383 1.00 0.00 C ATOM 487 CE LYS A 33 -3.724 0.946 -7.510 1.00 0.00 C ATOM 488 NZ LYS A 33 -4.047 1.540 -6.198 1.00 0.00 N ATOM 0 H LYS A 33 -0.366 -4.050 -4.534 1.00 0.00 H new ATOM 0 HA LYS A 33 0.555 -1.775 -6.114 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.402 -2.504 -7.379 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.356 -2.614 -5.914 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.134 -0.155 -5.590 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.189 -0.049 -7.062 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.101 -0.920 -8.376 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.047 -1.093 -6.911 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.943 1.534 -7.992 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.602 0.992 -8.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.499 2.466 -6.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.697 0.912 -5.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.173 1.661 -5.647 1.00 0.00 H new ATOM 502 N GLY A 34 0.083 -0.429 -4.049 1.00 0.00 N ATOM 503 CA GLY A 34 -0.027 0.270 -2.799 1.00 0.00 C ATOM 504 C GLY A 34 -0.376 1.694 -3.068 1.00 0.00 C ATOM 505 O GLY A 34 0.133 2.271 -4.032 1.00 0.00 O ATOM 0 H GLY A 34 0.556 0.094 -4.787 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.791 -0.193 -2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.913 0.210 -2.250 1.00 0.00 H new ATOM 509 N GLU A 35 -1.249 2.262 -2.284 1.00 0.00 N ATOM 510 CA GLU A 35 -1.659 3.624 -2.501 1.00 0.00 C ATOM 511 C GLU A 35 -1.688 4.344 -1.167 1.00 0.00 C ATOM 512 O GLU A 35 -2.127 3.780 -0.156 1.00 0.00 O ATOM 513 CB GLU A 35 -3.019 3.655 -3.208 1.00 0.00 C ATOM 514 CG GLU A 35 -3.364 4.968 -3.878 1.00 0.00 C ATOM 515 CD GLU A 35 -4.518 4.827 -4.842 1.00 0.00 C ATOM 516 OE1 GLU A 35 -4.378 4.105 -5.848 1.00 0.00 O ATOM 517 OE2 GLU A 35 -5.562 5.462 -4.653 1.00 0.00 O ATOM 0 H GLU A 35 -1.692 1.804 -1.488 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.951 4.139 -3.150 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.039 2.865 -3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.795 3.422 -2.479 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.615 5.708 -3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.490 5.343 -4.411 1.00 0.00 H new ATOM 524 N CYS A 36 -1.200 5.548 -1.160 1.00 0.00 N ATOM 525 CA CYS A 36 -1.076 6.323 0.043 1.00 0.00 C ATOM 526 C CYS A 36 -2.363 7.041 0.346 1.00 0.00 C ATOM 527 O CYS A 36 -2.930 7.705 -0.518 1.00 0.00 O ATOM 528 CB CYS A 36 0.054 7.314 -0.115 1.00 0.00 C ATOM 529 SG CYS A 36 1.643 6.535 -0.534 1.00 0.00 S ATOM 0 H CYS A 36 -0.872 6.028 -1.998 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.858 5.655 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.207 8.031 -0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.167 7.877 0.812 1.00 0.00 H new ATOM 534 N GLU A 37 -2.818 6.901 1.560 1.00 0.00 N ATOM 535 CA GLU A 37 -4.053 7.497 2.012 1.00 0.00 C ATOM 536 C GLU A 37 -3.782 8.313 3.255 1.00 0.00 C ATOM 537 O GLU A 37 -3.141 7.836 4.188 1.00 0.00 O ATOM 538 CB GLU A 37 -5.075 6.397 2.312 1.00 0.00 C ATOM 539 CG GLU A 37 -5.571 5.657 1.076 1.00 0.00 C ATOM 540 CD GLU A 37 -6.618 6.426 0.304 1.00 0.00 C ATOM 541 OE1 GLU A 37 -6.364 7.566 -0.133 1.00 0.00 O ATOM 542 OE2 GLU A 37 -7.730 5.888 0.120 1.00 0.00 O ATOM 0 H GLU A 37 -2.336 6.361 2.279 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.457 8.147 1.236 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.628 5.678 2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.929 6.839 2.825 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.725 5.449 0.421 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.985 4.695 1.378 1.00 0.00 H new ATOM 549 N TYR A 38 -4.239 9.525 3.269 1.00 0.00 N ATOM 550 CA TYR A 38 -4.014 10.388 4.394 1.00 0.00 C ATOM 551 C TYR A 38 -5.159 10.325 5.376 1.00 0.00 C ATOM 552 O TYR A 38 -6.300 10.669 5.055 1.00 0.00 O ATOM 553 CB TYR A 38 -3.733 11.833 3.956 1.00 0.00 C ATOM 554 CG TYR A 38 -2.383 12.014 3.291 1.00 0.00 C ATOM 555 CD1 TYR A 38 -1.245 12.221 4.058 1.00 0.00 C ATOM 556 CD2 TYR A 38 -2.240 11.973 1.910 1.00 0.00 C ATOM 557 CE1 TYR A 38 -0.007 12.377 3.476 1.00 0.00 C ATOM 558 CE2 TYR A 38 -1.001 12.131 1.320 1.00 0.00 C ATOM 559 CZ TYR A 38 0.112 12.330 2.110 1.00 0.00 C ATOM 560 OH TYR A 38 1.347 12.483 1.532 1.00 0.00 O ATOM 0 H TYR A 38 -4.775 9.945 2.510 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.122 10.025 4.904 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.514 12.153 3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.790 12.485 4.827 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.332 12.261 5.134 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.109 11.815 1.289 1.00 0.00 H new ATOM 0 HE1 TYR A 38 0.866 12.536 4.092 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.904 12.099 0.245 1.00 0.00 H new ATOM 0 HH TYR A 38 1.262 12.424 0.558 1.00 0.00 H new ATOM 570 N HIS A 39 -4.860 9.852 6.550 1.00 0.00 N ATOM 571 CA HIS A 39 -5.798 9.786 7.632 1.00 0.00 C ATOM 572 C HIS A 39 -5.345 10.788 8.683 1.00 0.00 C ATOM 573 O HIS A 39 -4.474 10.497 9.520 1.00 0.00 O ATOM 574 CB HIS A 39 -5.872 8.357 8.215 1.00 0.00 C ATOM 575 CG HIS A 39 -6.854 8.199 9.343 1.00 0.00 C ATOM 576 ND1 HIS A 39 -6.520 8.340 10.671 1.00 0.00 N ATOM 577 CD2 HIS A 39 -8.180 7.915 9.321 1.00 0.00 C ATOM 578 CE1 HIS A 39 -7.612 8.146 11.400 1.00 0.00 C ATOM 579 NE2 HIS A 39 -8.660 7.884 10.633 1.00 0.00 N ATOM 0 H HIS A 39 -3.935 9.493 6.787 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.802 10.030 7.284 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.139 7.665 7.417 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.882 8.069 8.568 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.770 7.741 8.433 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.642 8.195 12.478 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -9.616 7.699 10.936 1.00 0.00 H new ATOM 587 N GLY A 40 -5.866 11.981 8.584 1.00 0.00 N ATOM 588 CA GLY A 40 -5.466 13.031 9.466 1.00 0.00 C ATOM 589 C GLY A 40 -4.091 13.518 9.097 1.00 0.00 C ATOM 590 O GLY A 40 -3.889 14.060 8.004 1.00 0.00 O ATOM 0 H GLY A 40 -6.571 12.246 7.896 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.179 13.854 9.412 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.470 12.673 10.496 1.00 0.00 H new ATOM 594 N ARG A 41 -3.147 13.294 9.966 1.00 0.00 N ATOM 595 CA ARG A 41 -1.772 13.697 9.731 1.00 0.00 C ATOM 596 C ARG A 41 -0.968 12.479 9.295 1.00 0.00 C ATOM 597 O ARG A 41 0.150 12.593 8.775 1.00 0.00 O ATOM 598 CB ARG A 41 -1.175 14.246 11.030 1.00 0.00 C ATOM 599 CG ARG A 41 -2.023 15.309 11.695 1.00 0.00 C ATOM 600 CD ARG A 41 -1.418 15.777 13.001 1.00 0.00 C ATOM 601 NE ARG A 41 -2.332 16.680 13.711 1.00 0.00 N ATOM 602 CZ ARG A 41 -2.032 17.403 14.794 1.00 0.00 C ATOM 603 NH1 ARG A 41 -0.802 17.412 15.271 1.00 0.00 N ATOM 604 NH2 ARG A 41 -2.971 18.131 15.386 1.00 0.00 N ATOM 0 H ARG A 41 -3.299 12.827 10.860 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.741 14.465 8.958 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.030 13.422 11.728 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.190 14.661 10.818 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.135 16.159 11.021 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.022 14.914 11.878 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.191 14.916 13.630 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.475 16.288 12.807 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.280 16.763 13.345 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.073 16.865 14.813 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.580 17.966 16.098 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.921 18.138 15.014 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.743 18.683 16.213 1.00 0.00 H new ATOM 618 N GLU A 42 -1.566 11.325 9.471 1.00 0.00 N ATOM 619 CA GLU A 42 -0.900 10.069 9.264 1.00 0.00 C ATOM 620 C GLU A 42 -1.182 9.541 7.877 1.00 0.00 C ATOM 621 O GLU A 42 -2.340 9.417 7.474 1.00 0.00 O ATOM 622 CB GLU A 42 -1.407 9.063 10.292 1.00 0.00 C ATOM 623 CG GLU A 42 -1.287 9.532 11.732 1.00 0.00 C ATOM 624 CD GLU A 42 0.135 9.760 12.162 1.00 0.00 C ATOM 625 OE1 GLU A 42 0.667 10.870 11.990 1.00 0.00 O ATOM 626 OE2 GLU A 42 0.750 8.838 12.707 1.00 0.00 O ATOM 0 H GLU A 42 -2.539 11.235 9.765 1.00 0.00 H new ATOM 0 HA GLU A 42 0.174 10.216 9.373 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.453 8.839 10.080 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.852 8.132 10.177 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.850 10.457 11.854 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.744 8.791 12.388 1.00 0.00 H new ATOM 633 N VAL A 43 -0.157 9.247 7.143 1.00 0.00 N ATOM 634 CA VAL A 43 -0.345 8.656 5.853 1.00 0.00 C ATOM 635 C VAL A 43 -0.237 7.143 5.978 1.00 0.00 C ATOM 636 O VAL A 43 0.723 6.612 6.545 1.00 0.00 O ATOM 637 CB VAL A 43 0.626 9.210 4.764 1.00 0.00 C ATOM 638 CG1 VAL A 43 2.077 8.868 5.048 1.00 0.00 C ATOM 639 CG2 VAL A 43 0.216 8.728 3.378 1.00 0.00 C ATOM 0 H VAL A 43 0.815 9.404 7.411 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.342 8.930 5.508 1.00 0.00 H new ATOM 0 HB VAL A 43 0.547 10.297 4.794 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.708 9.277 4.259 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.371 9.296 6.007 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.196 7.785 5.082 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.907 9.127 2.635 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.241 7.639 3.349 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.794 9.074 3.157 1.00 0.00 H new ATOM 649 N HIS A 44 -1.232 6.472 5.519 1.00 0.00 N ATOM 650 CA HIS A 44 -1.278 5.044 5.574 1.00 0.00 C ATOM 651 C HIS A 44 -1.075 4.509 4.190 1.00 0.00 C ATOM 652 O HIS A 44 -1.567 5.084 3.222 1.00 0.00 O ATOM 653 CB HIS A 44 -2.621 4.547 6.150 1.00 0.00 C ATOM 654 CG HIS A 44 -2.849 4.866 7.609 1.00 0.00 C ATOM 655 ND1 HIS A 44 -3.274 3.943 8.540 1.00 0.00 N ATOM 656 CD2 HIS A 44 -2.734 6.040 8.284 1.00 0.00 C ATOM 657 CE1 HIS A 44 -3.401 4.556 9.708 1.00 0.00 C ATOM 658 NE2 HIS A 44 -3.083 5.838 9.616 1.00 0.00 N ATOM 0 H HIS A 44 -2.051 6.900 5.088 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.490 4.685 6.236 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.432 4.983 5.567 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.678 3.467 6.017 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -3.459 2.956 8.361 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.421 6.980 7.855 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.723 4.072 10.618 1.00 0.00 H new ATOM 666 N CYS A 45 -0.327 3.476 4.089 1.00 0.00 N ATOM 667 CA CYS A 45 -0.073 2.832 2.837 1.00 0.00 C ATOM 668 C CYS A 45 -1.034 1.673 2.722 1.00 0.00 C ATOM 669 O CYS A 45 -0.957 0.722 3.491 1.00 0.00 O ATOM 670 CB CYS A 45 1.383 2.371 2.812 1.00 0.00 C ATOM 671 SG CYS A 45 1.891 1.375 1.393 1.00 0.00 S ATOM 0 H CYS A 45 0.140 3.038 4.883 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.224 3.502 1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.021 3.254 2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.574 1.796 3.718 1.00 0.00 H new ATOM 676 N HIS A 46 -1.991 1.788 1.840 1.00 0.00 N ATOM 677 CA HIS A 46 -2.984 0.770 1.688 1.00 0.00 C ATOM 678 C HIS A 46 -2.569 -0.212 0.626 1.00 0.00 C ATOM 679 O HIS A 46 -2.271 0.164 -0.514 1.00 0.00 O ATOM 680 CB HIS A 46 -4.372 1.375 1.433 1.00 0.00 C ATOM 681 CG HIS A 46 -4.959 2.086 2.640 1.00 0.00 C ATOM 682 ND1 HIS A 46 -6.174 2.728 2.639 1.00 0.00 N ATOM 683 CD2 HIS A 46 -4.476 2.215 3.911 1.00 0.00 C ATOM 684 CE1 HIS A 46 -6.397 3.215 3.864 1.00 0.00 C ATOM 685 NE2 HIS A 46 -5.392 2.932 4.681 1.00 0.00 N ATOM 0 H HIS A 46 -2.100 2.585 1.213 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.065 0.216 2.623 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.305 2.080 0.604 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.053 0.582 1.123 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -6.800 2.818 1.839 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.533 1.824 4.264 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.280 3.767 4.150 1.00 0.00 H new ATOM 693 N CYS A 47 -2.533 -1.448 1.012 1.00 0.00 N ATOM 694 CA CYS A 47 -2.038 -2.512 0.189 1.00 0.00 C ATOM 695 C CYS A 47 -3.147 -3.193 -0.568 1.00 0.00 C ATOM 696 O CYS A 47 -4.101 -3.707 0.026 1.00 0.00 O ATOM 697 CB CYS A 47 -1.315 -3.509 1.073 1.00 0.00 C ATOM 698 SG CYS A 47 -0.009 -2.732 2.063 1.00 0.00 S ATOM 0 H CYS A 47 -2.854 -1.755 1.930 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.354 -2.096 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.033 -3.990 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.880 -4.292 0.453 1.00 0.00 H new ATOM 703 N TYR A 48 -3.020 -3.202 -1.865 1.00 0.00 N ATOM 704 CA TYR A 48 -3.971 -3.829 -2.733 1.00 0.00 C ATOM 705 C TYR A 48 -3.297 -5.000 -3.398 1.00 0.00 C ATOM 706 O TYR A 48 -2.133 -4.901 -3.834 1.00 0.00 O ATOM 707 CB TYR A 48 -4.454 -2.863 -3.812 1.00 0.00 C ATOM 708 CG TYR A 48 -5.034 -1.573 -3.306 1.00 0.00 C ATOM 709 CD1 TYR A 48 -4.221 -0.478 -3.100 1.00 0.00 C ATOM 710 CD2 TYR A 48 -6.391 -1.438 -3.054 1.00 0.00 C ATOM 711 CE1 TYR A 48 -4.732 0.709 -2.663 1.00 0.00 C ATOM 712 CE2 TYR A 48 -6.911 -0.244 -2.606 1.00 0.00 C ATOM 713 CZ TYR A 48 -6.071 0.828 -2.415 1.00 0.00 C ATOM 714 OH TYR A 48 -6.570 2.031 -2.002 1.00 0.00 O ATOM 0 H TYR A 48 -2.239 -2.766 -2.355 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.833 -4.146 -2.146 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.617 -2.632 -4.471 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.207 -3.368 -4.418 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.161 -0.562 -3.288 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.049 -2.280 -3.211 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.078 1.555 -2.513 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -7.968 -0.150 -2.407 1.00 0.00 H new ATOM 0 HH TYR A 48 -7.538 1.955 -1.869 1.00 0.00 H new ATOM 724 N GLY A 49 -3.972 -6.088 -3.474 1.00 0.00 N ATOM 725 CA GLY A 49 -3.402 -7.231 -4.085 1.00 0.00 C ATOM 726 C GLY A 49 -4.419 -8.087 -4.732 1.00 0.00 C ATOM 727 O GLY A 49 -5.601 -7.760 -4.735 1.00 0.00 O ATOM 0 H GLY A 49 -4.921 -6.211 -3.120 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.670 -6.916 -4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.865 -7.812 -3.335 1.00 0.00 H new ATOM 731 N ASP A 50 -3.953 -9.132 -5.324 1.00 0.00 N ATOM 732 CA ASP A 50 -4.770 -10.146 -5.929 1.00 0.00 C ATOM 733 C ASP A 50 -4.107 -11.448 -5.620 1.00 0.00 C ATOM 734 O ASP A 50 -2.916 -11.608 -5.909 1.00 0.00 O ATOM 735 CB ASP A 50 -4.895 -9.943 -7.442 1.00 0.00 C ATOM 736 CG ASP A 50 -5.754 -11.002 -8.102 1.00 0.00 C ATOM 737 OD1 ASP A 50 -6.946 -11.112 -7.768 1.00 0.00 O ATOM 738 OD2 ASP A 50 -5.274 -11.705 -8.997 1.00 0.00 O ATOM 0 H ASP A 50 -2.954 -9.318 -5.407 1.00 0.00 H new ATOM 0 HA ASP A 50 -5.786 -10.110 -5.537 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.322 -8.959 -7.639 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -3.901 -9.955 -7.890 1.00 0.00 H new ATOM 743 N TYR A 51 -4.824 -12.344 -5.004 1.00 0.00 N ATOM 744 CA TYR A 51 -4.253 -13.589 -4.533 1.00 0.00 C ATOM 745 C TYR A 51 -3.828 -14.504 -5.674 1.00 0.00 C ATOM 746 O TYR A 51 -4.664 -15.050 -6.397 1.00 0.00 O ATOM 747 CB TYR A 51 -5.239 -14.327 -3.621 1.00 0.00 C ATOM 748 CG TYR A 51 -5.636 -13.576 -2.368 1.00 0.00 C ATOM 749 CD1 TYR A 51 -4.832 -13.600 -1.245 1.00 0.00 C ATOM 750 CD2 TYR A 51 -6.822 -12.857 -2.307 1.00 0.00 C ATOM 751 CE1 TYR A 51 -5.190 -12.929 -0.097 1.00 0.00 C ATOM 752 CE2 TYR A 51 -7.184 -12.183 -1.164 1.00 0.00 C ATOM 753 CZ TYR A 51 -6.364 -12.223 -0.062 1.00 0.00 C ATOM 754 OH TYR A 51 -6.721 -11.561 1.082 1.00 0.00 O ATOM 0 H TYR A 51 -5.820 -12.239 -4.811 1.00 0.00 H new ATOM 0 HA TYR A 51 -3.359 -13.326 -3.968 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -6.140 -14.553 -4.192 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.798 -15.281 -3.331 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.906 -14.155 -1.268 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.470 -12.826 -3.170 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.549 -12.959 0.771 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.108 -11.625 -1.133 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.579 -11.108 0.944 1.00 0.00 H new ATOM 764 N HIS A 52 -2.545 -14.640 -5.837 1.00 0.00 N ATOM 765 CA HIS A 52 -1.967 -15.567 -6.774 1.00 0.00 C ATOM 766 C HIS A 52 -1.342 -16.686 -5.984 1.00 0.00 C ATOM 767 O HIS A 52 -0.158 -16.563 -5.582 1.00 0.00 O ATOM 768 CB HIS A 52 -0.908 -14.900 -7.671 1.00 0.00 C ATOM 769 CG HIS A 52 -1.440 -13.919 -8.665 1.00 0.00 C ATOM 770 ND1 HIS A 52 -1.887 -12.659 -8.348 1.00 0.00 N ATOM 771 CD2 HIS A 52 -1.577 -14.038 -10.006 1.00 0.00 C ATOM 772 CE1 HIS A 52 -2.271 -12.059 -9.475 1.00 0.00 C ATOM 773 NE2 HIS A 52 -2.105 -12.856 -10.523 1.00 0.00 N ATOM 774 OXT HIS A 52 -2.036 -17.674 -5.710 1.00 0.00 O ATOM 0 H HIS A 52 -1.855 -14.101 -5.314 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.749 -15.940 -7.436 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.185 -14.391 -7.034 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -0.367 -15.679 -8.208 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.919 -12.253 -7.413 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.318 -14.912 -10.585 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.666 -11.055 -9.528 1.00 0.00 H new TER 782 HIS A 52