USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 332 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 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.252) USER MOD Single : A 22 SER OG : rot 67:sc= 1.25 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.35 K(o=-1.4,f=0.32) USER MOD Single : A 28 TYR OH : rot -174:sc= 0.173 USER MOD Single : A 29 HIS : no HD1:sc= -1.17 K(o=-1.2,f=0.33) USER MOD Single : A 30 HIS : no HE2:sc= 0.0428 X(o=0.043,f=-0.21) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= 1.01 (180deg=0.481) 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) USER MOD Single : A 44 HIS : no HD1:sc=-0.00745 X(o=-0.0074,f=-0.0041) USER MOD Single : A 46 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-1.9) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -6.417 -5.488 -8.397 1.00 0.00 N ATOM 29 CA CYS A 3 -6.035 -4.660 -7.306 1.00 0.00 C ATOM 30 C CYS A 3 -7.271 -3.953 -6.805 1.00 0.00 C ATOM 31 O CYS A 3 -7.472 -2.763 -7.056 1.00 0.00 O ATOM 32 CB CYS A 3 -4.973 -3.646 -7.744 1.00 0.00 C ATOM 33 SG CYS A 3 -3.486 -4.380 -8.523 1.00 0.00 S ATOM 0 HA CYS A 3 -5.600 -5.264 -6.510 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.426 -2.947 -8.446 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.662 -3.068 -6.874 1.00 0.00 H new ATOM 38 N ASP A 4 -8.148 -4.707 -6.184 1.00 0.00 N ATOM 39 CA ASP A 4 -9.410 -4.166 -5.700 1.00 0.00 C ATOM 40 C ASP A 4 -9.566 -4.348 -4.217 1.00 0.00 C ATOM 41 O ASP A 4 -10.011 -3.441 -3.511 1.00 0.00 O ATOM 42 CB ASP A 4 -10.611 -4.802 -6.412 1.00 0.00 C ATOM 43 CG ASP A 4 -10.762 -4.398 -7.863 1.00 0.00 C ATOM 44 OD1 ASP A 4 -10.524 -5.237 -8.763 1.00 0.00 O ATOM 45 OD2 ASP A 4 -11.148 -3.243 -8.136 1.00 0.00 O ATOM 0 H ASP A 4 -8.016 -5.701 -5.999 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.387 -3.100 -5.924 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.518 -5.887 -6.357 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.521 -4.532 -5.876 1.00 0.00 H new ATOM 50 N HIS A 5 -9.216 -5.512 -3.738 1.00 0.00 N ATOM 51 CA HIS A 5 -9.370 -5.813 -2.342 1.00 0.00 C ATOM 52 C HIS A 5 -8.180 -5.289 -1.562 1.00 0.00 C ATOM 53 O HIS A 5 -7.020 -5.455 -1.987 1.00 0.00 O ATOM 54 CB HIS A 5 -9.538 -7.326 -2.116 1.00 0.00 C ATOM 55 CG HIS A 5 -9.934 -7.679 -0.708 1.00 0.00 C ATOM 56 ND1 HIS A 5 -9.050 -8.056 0.280 1.00 0.00 N ATOM 57 CD2 HIS A 5 -11.155 -7.683 -0.133 1.00 0.00 C ATOM 58 CE1 HIS A 5 -9.748 -8.268 1.401 1.00 0.00 C ATOM 59 NE2 HIS A 5 -11.036 -8.054 1.202 1.00 0.00 N ATOM 0 H HIS A 5 -8.821 -6.269 -4.297 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.273 -5.319 -1.984 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.292 -7.707 -2.804 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.602 -7.828 -2.359 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -12.081 -7.436 -0.632 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.316 -8.573 2.343 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.788 -8.142 1.886 1.00 0.00 H new ATOM 67 N PHE A 6 -8.459 -4.667 -0.442 1.00 0.00 N ATOM 68 CA PHE A 6 -7.433 -4.148 0.407 1.00 0.00 C ATOM 69 C PHE A 6 -6.963 -5.238 1.334 1.00 0.00 C ATOM 70 O PHE A 6 -7.729 -5.753 2.147 1.00 0.00 O ATOM 71 CB PHE A 6 -7.932 -2.959 1.227 1.00 0.00 C ATOM 72 CG PHE A 6 -8.349 -1.769 0.415 1.00 0.00 C ATOM 73 CD1 PHE A 6 -7.413 -0.845 -0.016 1.00 0.00 C ATOM 74 CD2 PHE A 6 -9.682 -1.558 0.102 1.00 0.00 C ATOM 75 CE1 PHE A 6 -7.801 0.257 -0.741 1.00 0.00 C ATOM 76 CE2 PHE A 6 -10.073 -0.458 -0.627 1.00 0.00 C ATOM 77 CZ PHE A 6 -9.134 0.451 -1.048 1.00 0.00 C ATOM 0 H PHE A 6 -9.407 -4.510 -0.100 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.611 -3.801 -0.219 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.778 -3.283 1.833 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.144 -2.654 1.916 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.369 -0.991 0.219 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.425 -2.267 0.435 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.062 0.972 -1.071 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.116 -0.310 -0.867 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.437 1.317 -1.618 1.00 0.00 H new ATOM 87 N LEU A 7 -5.725 -5.600 1.196 1.00 0.00 N ATOM 88 CA LEU A 7 -5.118 -6.620 2.023 1.00 0.00 C ATOM 89 C LEU A 7 -4.850 -6.050 3.394 1.00 0.00 C ATOM 90 O LEU A 7 -4.944 -6.739 4.408 1.00 0.00 O ATOM 91 CB LEU A 7 -3.807 -7.084 1.397 1.00 0.00 C ATOM 92 CG LEU A 7 -3.902 -7.694 0.003 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.521 -8.004 -0.516 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.753 -8.952 0.022 1.00 0.00 C ATOM 0 H LEU A 7 -5.094 -5.198 0.503 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.794 -7.472 2.103 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.129 -6.232 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.352 -7.818 2.061 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.378 -6.972 -0.661 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.596 -8.440 -1.512 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.936 -7.086 -0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.031 -8.711 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.807 -9.370 -0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.306 -9.683 0.696 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.757 -8.707 0.367 1.00 0.00 H new ATOM 106 N GLY A 8 -4.539 -4.786 3.411 1.00 0.00 N ATOM 107 CA GLY A 8 -4.257 -4.100 4.617 1.00 0.00 C ATOM 108 C GLY A 8 -3.521 -2.843 4.312 1.00 0.00 C ATOM 109 O GLY A 8 -3.293 -2.532 3.130 1.00 0.00 O ATOM 0 H GLY A 8 -4.476 -4.206 2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.184 -3.873 5.144 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.662 -4.732 5.277 1.00 0.00 H new ATOM 113 N GLU A 9 -3.162 -2.121 5.320 1.00 0.00 N ATOM 114 CA GLU A 9 -2.415 -0.919 5.158 1.00 0.00 C ATOM 115 C GLU A 9 -0.994 -1.143 5.658 1.00 0.00 C ATOM 116 O GLU A 9 -0.772 -1.903 6.612 1.00 0.00 O ATOM 117 CB GLU A 9 -3.087 0.281 5.881 1.00 0.00 C ATOM 118 CG GLU A 9 -3.204 0.179 7.416 1.00 0.00 C ATOM 119 CD GLU A 9 -4.169 -0.887 7.899 1.00 0.00 C ATOM 120 OE1 GLU A 9 -3.798 -2.079 7.931 1.00 0.00 O ATOM 121 OE2 GLU A 9 -5.306 -0.553 8.283 1.00 0.00 O ATOM 0 H GLU A 9 -3.381 -2.351 6.289 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.387 -0.664 4.099 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.525 1.183 5.640 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.088 0.410 5.470 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.217 -0.026 7.831 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.521 1.145 7.809 1.00 0.00 H new ATOM 128 N ALA A 10 -0.048 -0.555 4.991 1.00 0.00 N ATOM 129 CA ALA A 10 1.337 -0.664 5.369 1.00 0.00 C ATOM 130 C ALA A 10 1.921 0.720 5.597 1.00 0.00 C ATOM 131 O ALA A 10 1.688 1.633 4.801 1.00 0.00 O ATOM 132 CB ALA A 10 2.128 -1.397 4.298 1.00 0.00 C ATOM 0 H ALA A 10 -0.211 0.018 4.163 1.00 0.00 H new ATOM 0 HA ALA A 10 1.402 -1.235 6.295 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.172 -1.469 4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.719 -2.398 4.165 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.061 -0.850 3.358 1.00 0.00 H new ATOM 138 N PRO A 11 2.635 0.914 6.697 1.00 0.00 N ATOM 139 CA PRO A 11 3.291 2.183 6.992 1.00 0.00 C ATOM 140 C PRO A 11 4.589 2.343 6.185 1.00 0.00 C ATOM 141 O PRO A 11 5.337 1.374 5.990 1.00 0.00 O ATOM 142 CB PRO A 11 3.587 2.079 8.487 1.00 0.00 C ATOM 143 CG PRO A 11 3.741 0.618 8.744 1.00 0.00 C ATOM 144 CD PRO A 11 2.855 -0.088 7.762 1.00 0.00 C ATOM 0 HA PRO A 11 2.681 3.048 6.731 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.493 2.625 8.750 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.777 2.502 9.081 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.779 0.310 8.619 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.457 0.373 9.767 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.329 -0.988 7.372 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.916 -0.396 8.221 1.00 0.00 H new ATOM 152 N VAL A 12 4.847 3.540 5.715 1.00 0.00 N ATOM 153 CA VAL A 12 6.025 3.804 4.915 1.00 0.00 C ATOM 154 C VAL A 12 6.619 5.176 5.261 1.00 0.00 C ATOM 155 O VAL A 12 5.883 6.123 5.585 1.00 0.00 O ATOM 156 CB VAL A 12 5.684 3.747 3.389 1.00 0.00 C ATOM 157 CG1 VAL A 12 4.685 4.824 3.009 1.00 0.00 C ATOM 158 CG2 VAL A 12 6.931 3.837 2.517 1.00 0.00 C ATOM 0 H VAL A 12 4.253 4.354 5.873 1.00 0.00 H new ATOM 0 HA VAL A 12 6.761 3.032 5.141 1.00 0.00 H new ATOM 0 HB VAL A 12 5.228 2.774 3.204 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.468 4.759 1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.765 4.683 3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.104 5.805 3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.644 3.793 1.466 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.446 4.778 2.714 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.596 3.005 2.746 1.00 0.00 H new ATOM 168 N TYR A 13 7.925 5.265 5.241 1.00 0.00 N ATOM 169 CA TYR A 13 8.611 6.516 5.420 1.00 0.00 C ATOM 170 C TYR A 13 9.911 6.487 4.614 1.00 0.00 C ATOM 171 O TYR A 13 10.719 5.564 4.776 1.00 0.00 O ATOM 172 CB TYR A 13 8.891 6.810 6.911 1.00 0.00 C ATOM 173 CG TYR A 13 9.669 8.094 7.156 1.00 0.00 C ATOM 174 CD1 TYR A 13 11.048 8.067 7.313 1.00 0.00 C ATOM 175 CD2 TYR A 13 9.030 9.324 7.216 1.00 0.00 C ATOM 176 CE1 TYR A 13 11.767 9.216 7.520 1.00 0.00 C ATOM 177 CE2 TYR A 13 9.747 10.486 7.427 1.00 0.00 C ATOM 178 CZ TYR A 13 11.118 10.422 7.576 1.00 0.00 C ATOM 179 OH TYR A 13 11.843 11.568 7.783 1.00 0.00 O ATOM 0 H TYR A 13 8.544 4.467 5.099 1.00 0.00 H new ATOM 0 HA TYR A 13 7.972 7.322 5.058 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.942 6.866 7.444 1.00 0.00 H new ATOM 0 HB3 TYR A 13 9.447 5.974 7.337 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.566 7.120 7.271 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.958 9.374 7.096 1.00 0.00 H new ATOM 0 HE1 TYR A 13 12.840 9.171 7.638 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.239 11.438 7.475 1.00 0.00 H new ATOM 0 HH TYR A 13 11.239 12.339 7.796 1.00 0.00 H new ATOM 189 N PRO A 14 10.120 7.443 3.702 1.00 0.00 N ATOM 190 CA PRO A 14 9.158 8.494 3.393 1.00 0.00 C ATOM 191 C PRO A 14 8.137 8.014 2.362 1.00 0.00 C ATOM 192 O PRO A 14 8.350 6.996 1.681 1.00 0.00 O ATOM 193 CB PRO A 14 10.032 9.607 2.775 1.00 0.00 C ATOM 194 CG PRO A 14 11.431 9.069 2.750 1.00 0.00 C ATOM 195 CD PRO A 14 11.319 7.583 2.890 1.00 0.00 C ATOM 0 HA PRO A 14 8.592 8.813 4.268 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.692 9.857 1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.976 10.521 3.367 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.932 9.334 1.819 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.023 9.491 3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.217 7.089 1.924 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.194 7.152 3.377 1.00 0.00 H new ATOM 203 N CYS A 15 7.048 8.723 2.239 1.00 0.00 N ATOM 204 CA CYS A 15 6.041 8.364 1.281 1.00 0.00 C ATOM 205 C CYS A 15 6.415 8.756 -0.143 1.00 0.00 C ATOM 206 O CYS A 15 6.234 9.899 -0.579 1.00 0.00 O ATOM 207 CB CYS A 15 4.641 8.880 1.656 1.00 0.00 C ATOM 208 SG CYS A 15 3.425 8.739 0.296 1.00 0.00 S ATOM 0 H CYS A 15 6.836 9.554 2.792 1.00 0.00 H new ATOM 0 HA CYS A 15 5.993 7.275 1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.276 8.323 2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.716 9.924 1.959 1.00 0.00 H new ATOM 213 N LYS A 16 7.022 7.826 -0.808 1.00 0.00 N ATOM 214 CA LYS A 16 7.262 7.881 -2.224 1.00 0.00 C ATOM 215 C LYS A 16 6.513 6.718 -2.795 1.00 0.00 C ATOM 216 O LYS A 16 6.496 5.671 -2.168 1.00 0.00 O ATOM 217 CB LYS A 16 8.760 7.767 -2.558 1.00 0.00 C ATOM 218 CG LYS A 16 9.472 9.094 -2.826 1.00 0.00 C ATOM 219 CD LYS A 16 9.468 10.041 -1.636 1.00 0.00 C ATOM 220 CE LYS A 16 10.134 11.355 -2.010 1.00 0.00 C ATOM 221 NZ LYS A 16 10.145 12.324 -0.903 1.00 0.00 N ATOM 0 H LYS A 16 7.378 6.976 -0.370 1.00 0.00 H new ATOM 0 HA LYS A 16 6.934 8.834 -2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.263 7.264 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.873 7.129 -3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.503 8.891 -3.114 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.996 9.587 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.444 10.223 -1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.993 9.585 -0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.159 11.160 -2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.614 11.791 -2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.611 13.201 -1.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.168 12.534 -0.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.665 11.923 -0.096 1.00 0.00 H new ATOM 235 N GLU A 17 5.907 6.876 -3.949 1.00 0.00 N ATOM 236 CA GLU A 17 5.054 5.835 -4.540 1.00 0.00 C ATOM 237 C GLU A 17 5.820 4.545 -4.764 1.00 0.00 C ATOM 238 O GLU A 17 5.328 3.460 -4.441 1.00 0.00 O ATOM 239 CB GLU A 17 4.452 6.302 -5.852 1.00 0.00 C ATOM 240 CG GLU A 17 3.666 7.584 -5.740 1.00 0.00 C ATOM 241 CD GLU A 17 2.999 7.945 -7.030 1.00 0.00 C ATOM 242 OE1 GLU A 17 1.754 7.921 -7.093 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.698 8.218 -8.025 1.00 0.00 O ATOM 0 H GLU A 17 5.982 7.722 -4.514 1.00 0.00 H new ATOM 0 HA GLU A 17 4.251 5.642 -3.828 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.252 6.440 -6.579 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.800 5.520 -6.240 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.913 7.481 -4.959 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.331 8.392 -5.437 1.00 0.00 H new ATOM 250 N LYS A 18 7.034 4.679 -5.271 1.00 0.00 N ATOM 251 CA LYS A 18 7.902 3.536 -5.539 1.00 0.00 C ATOM 252 C LYS A 18 8.189 2.777 -4.247 1.00 0.00 C ATOM 253 O LYS A 18 8.030 1.553 -4.179 1.00 0.00 O ATOM 254 CB LYS A 18 9.212 4.004 -6.171 1.00 0.00 C ATOM 255 CG LYS A 18 9.030 4.743 -7.484 1.00 0.00 C ATOM 256 CD LYS A 18 10.353 5.249 -8.021 1.00 0.00 C ATOM 257 CE LYS A 18 10.155 6.048 -9.294 1.00 0.00 C ATOM 258 NZ LYS A 18 11.428 6.563 -9.814 1.00 0.00 N ATOM 0 H LYS A 18 7.449 5.580 -5.509 1.00 0.00 H new ATOM 0 HA LYS A 18 7.393 2.869 -6.235 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.731 4.655 -5.468 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.853 3.139 -6.338 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.568 4.080 -8.216 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.349 5.582 -7.340 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.840 5.871 -7.270 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.016 4.406 -8.216 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.681 5.420 -10.048 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.478 6.880 -9.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.254 7.104 -10.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.868 7.182 -9.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.065 5.768 -10.022 1.00 0.00 H new ATOM 272 N ALA A 19 8.574 3.521 -3.217 1.00 0.00 N ATOM 273 CA ALA A 19 8.869 2.955 -1.902 1.00 0.00 C ATOM 274 C ALA A 19 7.608 2.373 -1.292 1.00 0.00 C ATOM 275 O ALA A 19 7.624 1.284 -0.746 1.00 0.00 O ATOM 276 CB ALA A 19 9.449 4.022 -0.981 1.00 0.00 C ATOM 0 H ALA A 19 8.691 4.533 -3.268 1.00 0.00 H new ATOM 0 HA ALA A 19 9.606 2.161 -2.023 1.00 0.00 H new ATOM 0 HB1 ALA A 19 9.663 3.584 -0.006 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.370 4.414 -1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.729 4.832 -0.865 1.00 0.00 H new ATOM 282 N CYS A 20 6.524 3.102 -1.437 1.00 0.00 N ATOM 283 CA CYS A 20 5.214 2.722 -0.938 1.00 0.00 C ATOM 284 C CYS A 20 4.794 1.367 -1.487 1.00 0.00 C ATOM 285 O CYS A 20 4.526 0.447 -0.718 1.00 0.00 O ATOM 286 CB CYS A 20 4.189 3.799 -1.307 1.00 0.00 C ATOM 287 SG CYS A 20 2.486 3.428 -0.834 1.00 0.00 S ATOM 0 H CYS A 20 6.526 4.001 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 20 5.264 2.637 0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.485 4.737 -0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.224 3.958 -2.385 1.00 0.00 H new ATOM 292 N LYS A 21 4.804 1.233 -2.819 1.00 0.00 N ATOM 293 CA LYS A 21 4.437 -0.008 -3.493 1.00 0.00 C ATOM 294 C LYS A 21 5.356 -1.141 -3.043 1.00 0.00 C ATOM 295 O LYS A 21 4.917 -2.263 -2.820 1.00 0.00 O ATOM 296 CB LYS A 21 4.530 0.185 -5.017 1.00 0.00 C ATOM 297 CG LYS A 21 4.095 -1.016 -5.852 1.00 0.00 C ATOM 298 CD LYS A 21 4.176 -0.695 -7.341 1.00 0.00 C ATOM 299 CE LYS A 21 3.680 -1.848 -8.208 1.00 0.00 C ATOM 300 NZ LYS A 21 4.532 -3.050 -8.101 1.00 0.00 N ATOM 0 H LYS A 21 5.068 1.985 -3.456 1.00 0.00 H new ATOM 0 HA LYS A 21 3.412 -0.270 -3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.918 1.042 -5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.560 0.432 -5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.730 -1.872 -5.624 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.075 -1.297 -5.590 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.584 0.196 -7.551 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.208 -0.462 -7.605 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.661 -2.103 -7.918 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.644 -1.525 -9.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.709 -3.436 -9.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.437 -2.796 -7.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.050 -3.766 -7.521 1.00 0.00 H new ATOM 314 N SER A 22 6.616 -0.813 -2.863 1.00 0.00 N ATOM 315 CA SER A 22 7.606 -1.767 -2.438 1.00 0.00 C ATOM 316 C SER A 22 7.345 -2.252 -1.000 1.00 0.00 C ATOM 317 O SER A 22 7.194 -3.441 -0.775 1.00 0.00 O ATOM 318 CB SER A 22 8.986 -1.150 -2.589 1.00 0.00 C ATOM 319 OG SER A 22 9.212 -0.786 -3.953 1.00 0.00 O ATOM 0 H SER A 22 6.981 0.128 -3.009 1.00 0.00 H new ATOM 0 HA SER A 22 7.546 -2.652 -3.071 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.072 -0.271 -1.950 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.748 -1.858 -2.262 1.00 0.00 H new ATOM 0 HG SER A 22 8.612 -0.051 -4.199 1.00 0.00 H new ATOM 325 N VAL A 23 7.235 -1.320 -0.055 1.00 0.00 N ATOM 326 CA VAL A 23 6.976 -1.638 1.356 1.00 0.00 C ATOM 327 C VAL A 23 5.638 -2.372 1.503 1.00 0.00 C ATOM 328 O VAL A 23 5.507 -3.319 2.294 1.00 0.00 O ATOM 329 CB VAL A 23 7.001 -0.352 2.238 1.00 0.00 C ATOM 330 CG1 VAL A 23 6.607 -0.646 3.673 1.00 0.00 C ATOM 331 CG2 VAL A 23 8.387 0.264 2.212 1.00 0.00 C ATOM 0 H VAL A 23 7.322 -0.321 -0.242 1.00 0.00 H new ATOM 0 HA VAL A 23 7.772 -2.296 1.706 1.00 0.00 H new ATOM 0 HB VAL A 23 6.274 0.346 1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.637 0.275 4.255 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.598 -1.057 3.696 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.303 -1.368 4.101 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.398 1.162 2.830 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.111 -0.452 2.600 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.650 0.526 1.187 1.00 0.00 H new ATOM 341 N CYS A 24 4.686 -1.959 0.708 1.00 0.00 N ATOM 342 CA CYS A 24 3.382 -2.581 0.635 1.00 0.00 C ATOM 343 C CYS A 24 3.530 -4.078 0.307 1.00 0.00 C ATOM 344 O CYS A 24 2.966 -4.927 0.994 1.00 0.00 O ATOM 345 CB CYS A 24 2.566 -1.852 -0.430 1.00 0.00 C ATOM 346 SG CYS A 24 0.932 -2.517 -0.776 1.00 0.00 S ATOM 0 H CYS A 24 4.794 -1.164 0.078 1.00 0.00 H new ATOM 0 HA CYS A 24 2.866 -2.509 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.454 -0.812 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.138 -1.850 -1.358 1.00 0.00 H new ATOM 351 N LYS A 25 4.372 -4.389 -0.686 1.00 0.00 N ATOM 352 CA LYS A 25 4.631 -5.772 -1.099 1.00 0.00 C ATOM 353 C LYS A 25 5.487 -6.517 -0.074 1.00 0.00 C ATOM 354 O LYS A 25 5.546 -7.746 -0.079 1.00 0.00 O ATOM 355 CB LYS A 25 5.323 -5.818 -2.461 1.00 0.00 C ATOM 356 CG LYS A 25 4.486 -5.286 -3.613 1.00 0.00 C ATOM 357 CD LYS A 25 5.285 -5.229 -4.912 1.00 0.00 C ATOM 358 CE LYS A 25 5.745 -6.606 -5.383 1.00 0.00 C ATOM 359 NZ LYS A 25 6.580 -6.517 -6.606 1.00 0.00 N ATOM 0 H LYS A 25 4.890 -3.693 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 25 3.662 -6.266 -1.170 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.247 -5.243 -2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.602 -6.849 -2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.611 -5.922 -3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.120 -4.289 -3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.674 -4.769 -5.689 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.156 -4.589 -4.770 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.313 -7.091 -4.589 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.875 -7.232 -5.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.874 -7.472 -6.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.030 -6.077 -7.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.423 -5.940 -6.410 1.00 0.00 H new ATOM 373 N GLU A 26 6.183 -5.784 0.763 1.00 0.00 N ATOM 374 CA GLU A 26 6.992 -6.391 1.802 1.00 0.00 C ATOM 375 C GLU A 26 6.088 -6.899 2.907 1.00 0.00 C ATOM 376 O GLU A 26 6.273 -8.004 3.426 1.00 0.00 O ATOM 377 CB GLU A 26 8.002 -5.396 2.367 1.00 0.00 C ATOM 378 CG GLU A 26 8.951 -4.815 1.334 1.00 0.00 C ATOM 379 CD GLU A 26 9.801 -5.853 0.657 1.00 0.00 C ATOM 380 OE1 GLU A 26 9.494 -6.250 -0.487 1.00 0.00 O ATOM 381 OE2 GLU A 26 10.812 -6.280 1.246 1.00 0.00 O ATOM 0 H GLU A 26 6.207 -4.764 0.747 1.00 0.00 H new ATOM 0 HA GLU A 26 7.549 -7.222 1.369 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.461 -4.580 2.846 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.586 -5.890 3.143 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.373 -4.281 0.580 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.599 -4.083 1.817 1.00 0.00 H new ATOM 388 N HIS A 27 5.103 -6.097 3.254 1.00 0.00 N ATOM 389 CA HIS A 27 4.139 -6.481 4.272 1.00 0.00 C ATOM 390 C HIS A 27 3.154 -7.488 3.709 1.00 0.00 C ATOM 391 O HIS A 27 2.861 -8.511 4.342 1.00 0.00 O ATOM 392 CB HIS A 27 3.377 -5.264 4.832 1.00 0.00 C ATOM 393 CG HIS A 27 4.191 -4.326 5.677 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.006 -4.158 7.030 1.00 0.00 N ATOM 395 CD2 HIS A 27 5.175 -3.471 5.331 1.00 0.00 C ATOM 396 CE1 HIS A 27 4.862 -3.231 7.458 1.00 0.00 C ATOM 397 NE2 HIS A 27 5.601 -2.777 6.461 1.00 0.00 N ATOM 0 H HIS A 27 4.946 -5.175 2.848 1.00 0.00 H new ATOM 0 HA HIS A 27 4.696 -6.933 5.093 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.959 -4.703 3.996 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.537 -5.625 5.426 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.571 -3.344 4.334 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.941 -2.896 8.482 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.331 -2.066 6.509 1.00 0.00 H new ATOM 405 N TYR A 28 2.661 -7.210 2.523 1.00 0.00 N ATOM 406 CA TYR A 28 1.683 -8.045 1.873 1.00 0.00 C ATOM 407 C TYR A 28 2.226 -8.462 0.521 1.00 0.00 C ATOM 408 O TYR A 28 2.263 -7.669 -0.409 1.00 0.00 O ATOM 409 CB TYR A 28 0.358 -7.271 1.702 1.00 0.00 C ATOM 410 CG TYR A 28 -0.163 -6.655 2.988 1.00 0.00 C ATOM 411 CD1 TYR A 28 -0.967 -7.373 3.858 1.00 0.00 C ATOM 412 CD2 TYR A 28 0.179 -5.355 3.335 1.00 0.00 C ATOM 413 CE1 TYR A 28 -1.411 -6.812 5.037 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.262 -4.787 4.505 1.00 0.00 C ATOM 415 CZ TYR A 28 -1.056 -5.518 5.356 1.00 0.00 C ATOM 416 OH TYR A 28 -1.481 -4.968 6.545 1.00 0.00 O ATOM 0 H TYR A 28 2.932 -6.390 1.980 1.00 0.00 H new ATOM 0 HA TYR A 28 1.487 -8.930 2.479 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.502 -6.481 0.964 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.398 -7.947 1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.250 -8.385 3.610 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.805 -4.778 2.671 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.035 -7.384 5.708 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.013 -3.773 4.755 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.229 -4.021 6.576 1.00 0.00 H new ATOM 426 N HIS A 29 2.653 -9.699 0.415 1.00 0.00 N ATOM 427 CA HIS A 29 3.286 -10.204 -0.808 1.00 0.00 C ATOM 428 C HIS A 29 2.316 -10.239 -1.987 1.00 0.00 C ATOM 429 O HIS A 29 2.728 -10.167 -3.135 1.00 0.00 O ATOM 430 CB HIS A 29 3.913 -11.596 -0.593 1.00 0.00 C ATOM 431 CG HIS A 29 5.014 -11.647 0.443 1.00 0.00 C ATOM 432 ND1 HIS A 29 5.386 -12.794 1.107 1.00 0.00 N ATOM 433 CD2 HIS A 29 5.841 -10.670 0.901 1.00 0.00 C ATOM 434 CE1 HIS A 29 6.399 -12.496 1.926 1.00 0.00 C ATOM 435 NE2 HIS A 29 6.718 -11.213 1.841 1.00 0.00 N ATOM 0 H HIS A 29 2.578 -10.389 1.162 1.00 0.00 H new ATOM 0 HA HIS A 29 4.083 -9.502 -1.051 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.126 -12.291 -0.300 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.312 -11.949 -1.544 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.822 -9.637 0.587 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.892 -13.207 2.572 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.451 -10.724 2.355 1.00 0.00 H new ATOM 443 N HIS A 30 1.031 -10.312 -1.703 1.00 0.00 N ATOM 444 CA HIS A 30 0.021 -10.355 -2.762 1.00 0.00 C ATOM 445 C HIS A 30 -0.350 -8.967 -3.268 1.00 0.00 C ATOM 446 O HIS A 30 -1.184 -8.834 -4.178 1.00 0.00 O ATOM 447 CB HIS A 30 -1.245 -11.097 -2.314 1.00 0.00 C ATOM 448 CG HIS A 30 -1.094 -12.579 -2.199 1.00 0.00 C ATOM 449 ND1 HIS A 30 -1.338 -13.445 -3.238 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.742 -13.354 -1.145 1.00 0.00 C ATOM 451 CE1 HIS A 30 -1.134 -14.686 -2.806 1.00 0.00 C ATOM 452 NE2 HIS A 30 -0.771 -14.692 -1.537 1.00 0.00 N ATOM 0 H HIS A 30 0.655 -10.343 -0.755 1.00 0.00 H new ATOM 0 HA HIS A 30 0.477 -10.905 -3.585 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.558 -10.702 -1.348 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.046 -10.881 -3.022 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.626 -13.181 -4.180 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.481 -12.994 -0.161 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.250 -15.572 -3.413 1.00 0.00 H new ATOM 460 N ALA A 31 0.265 -7.945 -2.707 1.00 0.00 N ATOM 461 CA ALA A 31 -0.048 -6.582 -3.070 1.00 0.00 C ATOM 462 C ALA A 31 0.480 -6.238 -4.451 1.00 0.00 C ATOM 463 O ALA A 31 1.670 -6.381 -4.738 1.00 0.00 O ATOM 464 CB ALA A 31 0.487 -5.616 -2.039 1.00 0.00 C ATOM 0 H ALA A 31 0.988 -8.036 -1.994 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.134 -6.491 -3.098 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.240 -4.596 -2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.038 -5.833 -1.070 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.570 -5.721 -1.969 1.00 0.00 H new ATOM 470 N CYS A 32 -0.406 -5.806 -5.293 1.00 0.00 N ATOM 471 CA CYS A 32 -0.060 -5.425 -6.637 1.00 0.00 C ATOM 472 C CYS A 32 0.020 -3.909 -6.744 1.00 0.00 C ATOM 473 O CYS A 32 0.793 -3.362 -7.541 1.00 0.00 O ATOM 474 CB CYS A 32 -1.075 -6.012 -7.623 1.00 0.00 C ATOM 475 SG CYS A 32 -2.816 -5.713 -7.153 1.00 0.00 S ATOM 0 H CYS A 32 -1.397 -5.705 -5.071 1.00 0.00 H new ATOM 0 HA CYS A 32 0.921 -5.827 -6.891 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.897 -5.586 -8.610 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.909 -7.086 -7.704 1.00 0.00 H new ATOM 480 N LYS A 33 -0.752 -3.234 -5.922 1.00 0.00 N ATOM 481 CA LYS A 33 -0.768 -1.797 -5.874 1.00 0.00 C ATOM 482 C LYS A 33 -0.776 -1.331 -4.434 1.00 0.00 C ATOM 483 O LYS A 33 -1.586 -1.785 -3.632 1.00 0.00 O ATOM 484 CB LYS A 33 -1.972 -1.216 -6.665 1.00 0.00 C ATOM 485 CG LYS A 33 -2.260 0.263 -6.376 1.00 0.00 C ATOM 486 CD LYS A 33 -3.415 0.813 -7.202 1.00 0.00 C ATOM 487 CE LYS A 33 -2.986 1.198 -8.612 1.00 0.00 C ATOM 488 NZ LYS A 33 -1.955 2.266 -8.584 1.00 0.00 N ATOM 0 H LYS A 33 -1.392 -3.676 -5.262 1.00 0.00 H new ATOM 0 HA LYS A 33 0.136 -1.424 -6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.783 -1.336 -7.732 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.862 -1.800 -6.431 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.487 0.384 -5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.364 0.849 -6.578 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.207 0.066 -7.257 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.834 1.686 -6.701 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.593 0.322 -9.128 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.852 1.539 -9.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.852 2.674 -9.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.244 3.010 -7.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.046 1.863 -8.280 1.00 0.00 H new ATOM 502 N GLY A 34 0.122 -0.452 -4.122 1.00 0.00 N ATOM 503 CA GLY A 34 0.222 0.093 -2.807 1.00 0.00 C ATOM 504 C GLY A 34 0.373 1.569 -2.898 1.00 0.00 C ATOM 505 O GLY A 34 1.334 2.054 -3.525 1.00 0.00 O ATOM 0 H GLY A 34 0.813 -0.089 -4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.667 -0.158 -2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.075 -0.340 -2.285 1.00 0.00 H new ATOM 509 N GLU A 35 -0.574 2.306 -2.341 1.00 0.00 N ATOM 510 CA GLU A 35 -0.516 3.769 -2.433 1.00 0.00 C ATOM 511 C GLU A 35 -0.817 4.452 -1.112 1.00 0.00 C ATOM 512 O GLU A 35 -1.678 3.998 -0.354 1.00 0.00 O ATOM 513 CB GLU A 35 -1.431 4.311 -3.541 1.00 0.00 C ATOM 514 CG GLU A 35 -1.040 3.837 -4.926 1.00 0.00 C ATOM 515 CD GLU A 35 -1.791 4.520 -6.021 1.00 0.00 C ATOM 516 OE1 GLU A 35 -1.431 5.657 -6.371 1.00 0.00 O ATOM 517 OE2 GLU A 35 -2.710 3.918 -6.599 1.00 0.00 O ATOM 0 H GLU A 35 -1.376 1.935 -1.831 1.00 0.00 H new ATOM 0 HA GLU A 35 0.514 4.009 -2.695 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.457 4.006 -3.337 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.411 5.401 -3.518 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.028 4.002 -5.070 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.209 2.762 -4.995 1.00 0.00 H new ATOM 524 N CYS A 36 -0.072 5.519 -0.832 1.00 0.00 N ATOM 525 CA CYS A 36 -0.259 6.327 0.364 1.00 0.00 C ATOM 526 C CYS A 36 -1.622 6.965 0.346 1.00 0.00 C ATOM 527 O CYS A 36 -1.934 7.730 -0.550 1.00 0.00 O ATOM 528 CB CYS A 36 0.765 7.449 0.432 1.00 0.00 C ATOM 529 SG CYS A 36 2.504 6.959 0.563 1.00 0.00 S ATOM 0 H CYS A 36 0.683 5.847 -1.435 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.146 5.666 1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.652 8.067 -0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.524 8.078 1.289 1.00 0.00 H new ATOM 534 N GLU A 37 -2.403 6.672 1.327 1.00 0.00 N ATOM 535 CA GLU A 37 -3.733 7.191 1.427 1.00 0.00 C ATOM 536 C GLU A 37 -3.841 8.020 2.674 1.00 0.00 C ATOM 537 O GLU A 37 -3.689 7.503 3.790 1.00 0.00 O ATOM 538 CB GLU A 37 -4.728 6.044 1.473 1.00 0.00 C ATOM 539 CG GLU A 37 -4.861 5.264 0.173 1.00 0.00 C ATOM 540 CD GLU A 37 -5.700 5.972 -0.847 1.00 0.00 C ATOM 541 OE1 GLU A 37 -5.164 6.665 -1.727 1.00 0.00 O ATOM 542 OE2 GLU A 37 -6.939 5.838 -0.785 1.00 0.00 O ATOM 0 H GLU A 37 -2.137 6.057 2.096 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.955 7.812 0.559 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.432 5.356 2.265 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.706 6.441 1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.869 5.085 -0.241 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.299 4.289 0.383 1.00 0.00 H new ATOM 549 N TYR A 38 -4.046 9.296 2.499 1.00 0.00 N ATOM 550 CA TYR A 38 -4.199 10.198 3.610 1.00 0.00 C ATOM 551 C TYR A 38 -5.591 10.040 4.159 1.00 0.00 C ATOM 552 O TYR A 38 -6.559 10.520 3.561 1.00 0.00 O ATOM 553 CB TYR A 38 -3.982 11.645 3.174 1.00 0.00 C ATOM 554 CG TYR A 38 -2.608 11.959 2.665 1.00 0.00 C ATOM 555 CD1 TYR A 38 -1.607 12.342 3.537 1.00 0.00 C ATOM 556 CD2 TYR A 38 -2.319 11.903 1.312 1.00 0.00 C ATOM 557 CE1 TYR A 38 -0.348 12.659 3.075 1.00 0.00 C ATOM 558 CE2 TYR A 38 -1.066 12.210 0.843 1.00 0.00 C ATOM 559 CZ TYR A 38 -0.086 12.588 1.724 1.00 0.00 C ATOM 560 OH TYR A 38 1.147 12.910 1.250 1.00 0.00 O ATOM 0 H TYR A 38 -4.112 9.741 1.584 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.456 9.961 4.371 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.705 11.885 2.394 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.197 12.298 4.019 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.814 12.394 4.596 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.091 11.613 0.615 1.00 0.00 H new ATOM 0 HE1 TYR A 38 0.426 12.960 3.765 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.853 12.154 -0.214 1.00 0.00 H new ATOM 0 HH TYR A 38 1.161 12.804 0.276 1.00 0.00 H new ATOM 570 N HIS A 39 -5.709 9.349 5.247 1.00 0.00 N ATOM 571 CA HIS A 39 -7.007 9.080 5.802 1.00 0.00 C ATOM 572 C HIS A 39 -7.048 9.509 7.242 1.00 0.00 C ATOM 573 O HIS A 39 -6.579 8.797 8.127 1.00 0.00 O ATOM 574 CB HIS A 39 -7.393 7.587 5.641 1.00 0.00 C ATOM 575 CG HIS A 39 -8.802 7.252 6.083 1.00 0.00 C ATOM 576 ND1 HIS A 39 -9.150 6.108 6.776 1.00 0.00 N ATOM 577 CD2 HIS A 39 -9.965 7.926 5.880 1.00 0.00 C ATOM 578 CE1 HIS A 39 -10.475 6.123 6.964 1.00 0.00 C ATOM 579 NE2 HIS A 39 -11.017 7.209 6.440 1.00 0.00 N ATOM 0 H HIS A 39 -4.927 8.959 5.772 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.747 9.659 5.250 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.277 7.306 4.594 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.692 6.980 6.214 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.058 8.871 5.364 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.028 5.350 7.476 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.004 7.468 6.445 1.00 0.00 H new ATOM 587 N GLY A 40 -7.560 10.686 7.461 1.00 0.00 N ATOM 588 CA GLY A 40 -7.686 11.212 8.784 1.00 0.00 C ATOM 589 C GLY A 40 -6.369 11.685 9.339 1.00 0.00 C ATOM 590 O GLY A 40 -5.789 12.648 8.834 1.00 0.00 O ATOM 0 H GLY A 40 -7.901 11.306 6.726 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.394 12.041 8.777 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.100 10.446 9.439 1.00 0.00 H new ATOM 594 N ARG A 41 -5.889 11.001 10.355 1.00 0.00 N ATOM 595 CA ARG A 41 -4.640 11.360 11.016 1.00 0.00 C ATOM 596 C ARG A 41 -3.433 10.802 10.283 1.00 0.00 C ATOM 597 O ARG A 41 -2.437 11.504 10.059 1.00 0.00 O ATOM 598 CB ARG A 41 -4.611 10.824 12.448 1.00 0.00 C ATOM 599 CG ARG A 41 -5.628 11.426 13.389 1.00 0.00 C ATOM 600 CD ARG A 41 -5.516 10.796 14.767 1.00 0.00 C ATOM 601 NE ARG A 41 -6.383 11.447 15.752 1.00 0.00 N ATOM 602 CZ ARG A 41 -6.287 11.284 17.082 1.00 0.00 C ATOM 603 NH1 ARG A 41 -5.389 10.448 17.597 1.00 0.00 N ATOM 604 NH2 ARG A 41 -7.091 11.955 17.892 1.00 0.00 N ATOM 0 H ARG A 41 -6.348 10.180 10.750 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.592 12.449 11.016 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.765 9.745 12.417 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.616 10.992 12.860 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -5.473 12.503 13.461 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.632 11.274 12.994 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.774 9.739 14.702 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -4.481 10.851 15.105 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.112 12.069 15.403 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.767 9.925 16.981 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.323 10.330 18.608 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.784 12.596 17.506 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.017 11.831 18.902 1.00 0.00 H new ATOM 618 N GLU A 42 -3.516 9.553 9.919 1.00 0.00 N ATOM 619 CA GLU A 42 -2.397 8.852 9.353 1.00 0.00 C ATOM 620 C GLU A 42 -2.447 8.807 7.839 1.00 0.00 C ATOM 621 O GLU A 42 -3.444 9.209 7.197 1.00 0.00 O ATOM 622 CB GLU A 42 -2.347 7.417 9.895 1.00 0.00 C ATOM 623 CG GLU A 42 -2.246 7.310 11.409 1.00 0.00 C ATOM 624 CD GLU A 42 -1.027 7.996 11.956 1.00 0.00 C ATOM 625 OE1 GLU A 42 0.088 7.480 11.780 1.00 0.00 O ATOM 626 OE2 GLU A 42 -1.160 9.054 12.578 1.00 0.00 O ATOM 0 H GLU A 42 -4.363 8.991 10.006 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.501 9.400 9.643 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.242 6.888 9.566 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.493 6.905 9.451 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.137 7.746 11.861 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.226 6.258 11.695 1.00 0.00 H new ATOM 633 N VAL A 43 -1.361 8.350 7.285 1.00 0.00 N ATOM 634 CA VAL A 43 -1.229 8.075 5.894 1.00 0.00 C ATOM 635 C VAL A 43 -0.515 6.737 5.770 1.00 0.00 C ATOM 636 O VAL A 43 0.626 6.566 6.218 1.00 0.00 O ATOM 637 CB VAL A 43 -0.473 9.210 5.099 1.00 0.00 C ATOM 638 CG1 VAL A 43 0.915 9.465 5.643 1.00 0.00 C ATOM 639 CG2 VAL A 43 -0.382 8.870 3.618 1.00 0.00 C ATOM 0 H VAL A 43 -0.513 8.153 7.816 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.219 8.037 5.441 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.059 10.120 5.228 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.394 10.254 5.063 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.846 9.773 6.686 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.507 8.552 5.572 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.143 9.668 3.093 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.162 7.934 3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.386 8.764 3.207 1.00 0.00 H new ATOM 649 N HIS A 44 -1.196 5.778 5.274 1.00 0.00 N ATOM 650 CA HIS A 44 -0.611 4.484 5.101 1.00 0.00 C ATOM 651 C HIS A 44 -0.766 4.071 3.688 1.00 0.00 C ATOM 652 O HIS A 44 -1.625 4.593 2.976 1.00 0.00 O ATOM 653 CB HIS A 44 -1.248 3.425 6.020 1.00 0.00 C ATOM 654 CG HIS A 44 -1.062 3.650 7.496 1.00 0.00 C ATOM 655 ND1 HIS A 44 -2.087 3.612 8.411 1.00 0.00 N ATOM 656 CD2 HIS A 44 0.066 3.867 8.214 1.00 0.00 C ATOM 657 CE1 HIS A 44 -1.574 3.798 9.625 1.00 0.00 C ATOM 658 NE2 HIS A 44 -0.262 3.960 9.563 1.00 0.00 N ATOM 0 H HIS A 44 -2.168 5.854 4.975 1.00 0.00 H new ATOM 0 HA HIS A 44 0.443 4.555 5.370 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.316 3.382 5.809 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.833 2.450 5.764 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.062 3.954 7.804 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.151 3.815 10.538 1.00 0.00 H new ATOM 0 HE2 HIS A 44 0.376 4.120 10.342 1.00 0.00 H new ATOM 666 N CYS A 45 0.056 3.181 3.276 1.00 0.00 N ATOM 667 CA CYS A 45 -0.019 2.623 1.978 1.00 0.00 C ATOM 668 C CYS A 45 -1.066 1.559 1.967 1.00 0.00 C ATOM 669 O CYS A 45 -0.928 0.537 2.637 1.00 0.00 O ATOM 670 CB CYS A 45 1.330 2.060 1.564 1.00 0.00 C ATOM 671 SG CYS A 45 2.548 3.315 1.174 1.00 0.00 S ATOM 0 H CYS A 45 0.818 2.811 3.844 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.289 3.398 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.714 1.432 2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.194 1.417 0.695 1.00 0.00 H new ATOM 676 N HIS A 46 -2.134 1.821 1.283 1.00 0.00 N ATOM 677 CA HIS A 46 -3.178 0.870 1.165 1.00 0.00 C ATOM 678 C HIS A 46 -2.788 -0.113 0.114 1.00 0.00 C ATOM 679 O HIS A 46 -2.400 0.276 -1.021 1.00 0.00 O ATOM 680 CB HIS A 46 -4.532 1.535 0.879 1.00 0.00 C ATOM 681 CG HIS A 46 -5.077 2.331 2.048 1.00 0.00 C ATOM 682 ND1 HIS A 46 -6.355 2.831 2.109 1.00 0.00 N ATOM 683 CD2 HIS A 46 -4.477 2.713 3.210 1.00 0.00 C ATOM 684 CE1 HIS A 46 -6.494 3.485 3.267 1.00 0.00 C ATOM 685 NE2 HIS A 46 -5.379 3.443 3.975 1.00 0.00 N ATOM 0 H HIS A 46 -2.301 2.700 0.794 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.314 0.348 2.112 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.428 2.195 0.018 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.254 0.766 0.606 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.460 2.484 3.492 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.399 3.983 3.582 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -5.215 3.859 4.892 1.00 0.00 H new ATOM 693 N CYS A 47 -2.795 -1.353 0.516 1.00 0.00 N ATOM 694 CA CYS A 47 -2.373 -2.442 -0.300 1.00 0.00 C ATOM 695 C CYS A 47 -3.524 -3.143 -0.953 1.00 0.00 C ATOM 696 O CYS A 47 -4.342 -3.788 -0.294 1.00 0.00 O ATOM 697 CB CYS A 47 -1.546 -3.421 0.522 1.00 0.00 C ATOM 698 SG CYS A 47 0.052 -2.742 1.023 1.00 0.00 S ATOM 0 H CYS A 47 -3.104 -1.635 1.446 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.756 -2.032 -1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.108 -3.707 1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.384 -4.329 -0.059 1.00 0.00 H new ATOM 703 N TYR A 48 -3.573 -3.014 -2.234 1.00 0.00 N ATOM 704 CA TYR A 48 -4.542 -3.660 -3.055 1.00 0.00 C ATOM 705 C TYR A 48 -3.879 -4.912 -3.538 1.00 0.00 C ATOM 706 O TYR A 48 -2.719 -4.857 -3.983 1.00 0.00 O ATOM 707 CB TYR A 48 -4.854 -2.815 -4.283 1.00 0.00 C ATOM 708 CG TYR A 48 -5.387 -1.422 -4.048 1.00 0.00 C ATOM 709 CD1 TYR A 48 -4.538 -0.370 -3.731 1.00 0.00 C ATOM 710 CD2 TYR A 48 -6.726 -1.151 -4.212 1.00 0.00 C ATOM 711 CE1 TYR A 48 -5.013 0.912 -3.585 1.00 0.00 C ATOM 712 CE2 TYR A 48 -7.216 0.124 -4.057 1.00 0.00 C ATOM 713 CZ TYR A 48 -6.354 1.156 -3.748 1.00 0.00 C ATOM 714 OH TYR A 48 -6.832 2.441 -3.623 1.00 0.00 O ATOM 0 H TYR A 48 -2.917 -2.436 -2.759 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.464 -3.832 -2.500 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.943 -2.732 -4.876 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.580 -3.356 -4.889 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.484 -0.563 -3.596 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.403 -1.953 -4.467 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.337 1.719 -3.344 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -8.272 0.317 -4.177 1.00 0.00 H new ATOM 0 HH TYR A 48 -7.801 2.445 -3.768 1.00 0.00 H new ATOM 724 N GLY A 49 -4.541 -6.014 -3.474 1.00 0.00 N ATOM 725 CA GLY A 49 -3.878 -7.207 -3.894 1.00 0.00 C ATOM 726 C GLY A 49 -4.786 -8.281 -4.361 1.00 0.00 C ATOM 727 O GLY A 49 -5.957 -8.335 -3.971 1.00 0.00 O ATOM 0 H GLY A 49 -5.502 -6.120 -3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.185 -6.959 -4.698 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.281 -7.588 -3.065 1.00 0.00 H new ATOM 731 N ASP A 50 -4.242 -9.132 -5.188 1.00 0.00 N ATOM 732 CA ASP A 50 -4.938 -10.277 -5.724 1.00 0.00 C ATOM 733 C ASP A 50 -4.450 -11.455 -4.927 1.00 0.00 C ATOM 734 O ASP A 50 -3.246 -11.746 -4.919 1.00 0.00 O ATOM 735 CB ASP A 50 -4.571 -10.476 -7.201 1.00 0.00 C ATOM 736 CG ASP A 50 -5.442 -11.496 -7.912 1.00 0.00 C ATOM 737 OD1 ASP A 50 -6.057 -11.147 -8.937 1.00 0.00 O ATOM 738 OD2 ASP A 50 -5.544 -12.653 -7.465 1.00 0.00 O ATOM 0 H ASP A 50 -3.280 -9.049 -5.517 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.019 -10.153 -5.661 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -4.650 -9.520 -7.718 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -3.529 -10.790 -7.269 1.00 0.00 H new