USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=11 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=-0.17) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= 1.31 (180deg=1.06) USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= 1.18 (180deg=1.06) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -65:sc= 1.02 USER MOD Single : A 25 LYS NZ :NH3+ -175:sc= 0.898 (180deg=0.861) USER MOD Single : A 27 HIS : no HD1:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 28 TYR OH : rot 25:sc= 1.23 USER MOD Single : A 29 HIS : no HE2:sc= 0.0237 K(o=0.024,f=-0.49) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) 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 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HE2:sc= 1.25 K(o=1.2,f=-4.5!) USER MOD Single : A 46 HIS : no HE2:sc= -0.322 K(o=-0.32,f=-5.5!) USER MOD Single : A 48 TYR OH : rot -136:sc= 0.616 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -5.438 -5.154 -8.948 1.00 0.00 N ATOM 29 CA CYS A 3 -5.974 -5.471 -7.648 1.00 0.00 C ATOM 30 C CYS A 3 -6.758 -4.286 -7.113 1.00 0.00 C ATOM 31 O CYS A 3 -6.284 -3.144 -7.164 1.00 0.00 O ATOM 32 CB CYS A 3 -4.844 -5.780 -6.667 1.00 0.00 C ATOM 33 SG CYS A 3 -3.576 -6.955 -7.257 1.00 0.00 S ATOM 0 HA CYS A 3 -6.623 -6.341 -7.749 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.351 -4.844 -6.404 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.282 -6.177 -5.751 1.00 0.00 H new ATOM 38 N ASP A 4 -7.940 -4.541 -6.620 1.00 0.00 N ATOM 39 CA ASP A 4 -8.760 -3.496 -6.016 1.00 0.00 C ATOM 40 C ASP A 4 -8.995 -3.815 -4.550 1.00 0.00 C ATOM 41 O ASP A 4 -9.369 -2.942 -3.764 1.00 0.00 O ATOM 42 CB ASP A 4 -10.124 -3.361 -6.726 1.00 0.00 C ATOM 43 CG ASP A 4 -11.047 -4.547 -6.501 1.00 0.00 C ATOM 44 OD1 ASP A 4 -10.898 -5.573 -7.196 1.00 0.00 O ATOM 45 OD2 ASP A 4 -11.945 -4.467 -5.641 1.00 0.00 O ATOM 0 H ASP A 4 -8.369 -5.466 -6.620 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.224 -2.552 -6.119 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.618 -2.455 -6.376 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.957 -3.239 -7.796 1.00 0.00 H new ATOM 50 N HIS A 5 -8.747 -5.053 -4.185 1.00 0.00 N ATOM 51 CA HIS A 5 -9.020 -5.526 -2.847 1.00 0.00 C ATOM 52 C HIS A 5 -7.866 -5.163 -1.922 1.00 0.00 C ATOM 53 O HIS A 5 -6.696 -5.437 -2.228 1.00 0.00 O ATOM 54 CB HIS A 5 -9.228 -7.047 -2.863 1.00 0.00 C ATOM 55 CG HIS A 5 -9.767 -7.627 -1.586 1.00 0.00 C ATOM 56 ND1 HIS A 5 -8.996 -7.920 -0.486 1.00 0.00 N ATOM 57 CD2 HIS A 5 -11.033 -7.977 -1.255 1.00 0.00 C ATOM 58 CE1 HIS A 5 -9.790 -8.428 0.455 1.00 0.00 C ATOM 59 NE2 HIS A 5 -11.042 -8.486 0.039 1.00 0.00 N ATOM 0 H HIS A 5 -8.351 -5.759 -4.806 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.929 -5.050 -2.479 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.911 -7.297 -3.675 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.276 -7.527 -3.089 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.898 -7.877 -1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.454 -8.750 1.430 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.848 -8.832 0.559 1.00 0.00 H new ATOM 67 N PHE A 6 -8.197 -4.565 -0.810 1.00 0.00 N ATOM 68 CA PHE A 6 -7.227 -4.147 0.178 1.00 0.00 C ATOM 69 C PHE A 6 -6.801 -5.337 1.021 1.00 0.00 C ATOM 70 O PHE A 6 -7.640 -6.104 1.507 1.00 0.00 O ATOM 71 CB PHE A 6 -7.809 -3.067 1.103 1.00 0.00 C ATOM 72 CG PHE A 6 -8.145 -1.745 0.454 1.00 0.00 C ATOM 73 CD1 PHE A 6 -9.278 -1.596 -0.327 1.00 0.00 C ATOM 74 CD2 PHE A 6 -7.338 -0.642 0.662 1.00 0.00 C ATOM 75 CE1 PHE A 6 -9.596 -0.382 -0.890 1.00 0.00 C ATOM 76 CE2 PHE A 6 -7.651 0.576 0.099 1.00 0.00 C ATOM 77 CZ PHE A 6 -8.783 0.707 -0.678 1.00 0.00 C ATOM 0 H PHE A 6 -9.161 -4.349 -0.557 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.368 -3.734 -0.351 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.714 -3.462 1.564 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.096 -2.883 1.906 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.922 -2.446 -0.497 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.452 -0.736 1.273 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.483 -0.284 -1.498 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.010 1.429 0.266 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.030 1.662 -1.119 1.00 0.00 H new ATOM 87 N LEU A 7 -5.521 -5.507 1.166 1.00 0.00 N ATOM 88 CA LEU A 7 -4.978 -6.572 1.982 1.00 0.00 C ATOM 89 C LEU A 7 -4.686 -6.061 3.368 1.00 0.00 C ATOM 90 O LEU A 7 -4.988 -6.716 4.372 1.00 0.00 O ATOM 91 CB LEU A 7 -3.687 -7.103 1.384 1.00 0.00 C ATOM 92 CG LEU A 7 -3.771 -7.754 0.022 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.412 -8.243 -0.366 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.755 -8.899 0.021 1.00 0.00 C ATOM 0 H LEU A 7 -4.816 -4.916 0.725 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.716 -7.373 2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.980 -6.276 1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.266 -7.829 2.080 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.123 -7.017 -0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.462 -8.715 -1.347 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.719 -7.402 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.063 -8.969 0.368 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.792 -9.346 -0.972 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.440 -9.650 0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.744 -8.529 0.290 1.00 0.00 H new ATOM 106 N GLY A 8 -4.099 -4.907 3.419 1.00 0.00 N ATOM 107 CA GLY A 8 -3.719 -4.317 4.649 1.00 0.00 C ATOM 108 C GLY A 8 -3.011 -3.043 4.375 1.00 0.00 C ATOM 109 O GLY A 8 -2.923 -2.631 3.208 1.00 0.00 O ATOM 0 H GLY A 8 -3.871 -4.348 2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.598 -4.134 5.266 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.073 -4.994 5.208 1.00 0.00 H new ATOM 113 N GLU A 9 -2.497 -2.429 5.390 1.00 0.00 N ATOM 114 CA GLU A 9 -1.820 -1.169 5.244 1.00 0.00 C ATOM 115 C GLU A 9 -0.410 -1.251 5.798 1.00 0.00 C ATOM 116 O GLU A 9 -0.077 -2.202 6.518 1.00 0.00 O ATOM 117 CB GLU A 9 -2.613 -0.079 5.950 1.00 0.00 C ATOM 118 CG GLU A 9 -2.829 -0.340 7.426 1.00 0.00 C ATOM 119 CD GLU A 9 -3.726 0.673 8.051 1.00 0.00 C ATOM 120 OE1 GLU A 9 -3.235 1.566 8.750 1.00 0.00 O ATOM 121 OE2 GLU A 9 -4.953 0.590 7.855 1.00 0.00 O ATOM 0 H GLU A 9 -2.531 -2.781 6.347 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.749 -0.925 4.184 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.093 0.871 5.831 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.583 0.025 5.463 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.257 -1.333 7.559 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.867 -0.337 7.939 1.00 0.00 H new ATOM 128 N ALA A 10 0.401 -0.288 5.443 1.00 0.00 N ATOM 129 CA ALA A 10 1.755 -0.179 5.915 1.00 0.00 C ATOM 130 C ALA A 10 2.067 1.286 6.261 1.00 0.00 C ATOM 131 O ALA A 10 1.604 2.209 5.566 1.00 0.00 O ATOM 132 CB ALA A 10 2.722 -0.705 4.864 1.00 0.00 C ATOM 0 H ALA A 10 0.131 0.459 4.803 1.00 0.00 H new ATOM 0 HA ALA A 10 1.872 -0.782 6.815 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.744 -0.617 5.233 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.500 -1.752 4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.616 -0.123 3.948 1.00 0.00 H new ATOM 138 N PRO A 11 2.808 1.525 7.354 1.00 0.00 N ATOM 139 CA PRO A 11 3.166 2.876 7.797 1.00 0.00 C ATOM 140 C PRO A 11 4.432 3.426 7.096 1.00 0.00 C ATOM 141 O PRO A 11 5.545 2.948 7.328 1.00 0.00 O ATOM 142 CB PRO A 11 3.424 2.674 9.295 1.00 0.00 C ATOM 143 CG PRO A 11 3.937 1.267 9.411 1.00 0.00 C ATOM 144 CD PRO A 11 3.337 0.487 8.273 1.00 0.00 C ATOM 0 HA PRO A 11 2.390 3.606 7.565 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.152 3.393 9.671 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.512 2.811 9.875 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.026 1.248 9.361 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.655 0.831 10.369 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.084 -0.136 7.781 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.546 -0.177 8.620 1.00 0.00 H new ATOM 152 N VAL A 12 4.253 4.399 6.219 1.00 0.00 N ATOM 153 CA VAL A 12 5.348 5.021 5.500 1.00 0.00 C ATOM 154 C VAL A 12 5.104 6.528 5.354 1.00 0.00 C ATOM 155 O VAL A 12 4.039 6.951 4.893 1.00 0.00 O ATOM 156 CB VAL A 12 5.561 4.397 4.088 1.00 0.00 C ATOM 157 CG1 VAL A 12 6.157 3.005 4.166 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.271 4.350 3.296 1.00 0.00 C ATOM 0 H VAL A 12 3.337 4.781 5.985 1.00 0.00 H new ATOM 0 HA VAL A 12 6.250 4.843 6.086 1.00 0.00 H new ATOM 0 HB VAL A 12 6.267 5.048 3.573 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.288 2.608 3.159 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.124 3.051 4.667 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.488 2.354 4.728 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.461 3.909 2.318 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.538 3.746 3.831 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.885 5.361 3.169 1.00 0.00 H new ATOM 168 N TYR A 13 6.039 7.332 5.790 1.00 0.00 N ATOM 169 CA TYR A 13 5.917 8.766 5.650 1.00 0.00 C ATOM 170 C TYR A 13 7.300 9.412 5.678 1.00 0.00 C ATOM 171 O TYR A 13 8.121 9.079 6.534 1.00 0.00 O ATOM 172 CB TYR A 13 5.010 9.368 6.744 1.00 0.00 C ATOM 173 CG TYR A 13 4.727 10.850 6.567 1.00 0.00 C ATOM 174 CD1 TYR A 13 3.852 11.292 5.590 1.00 0.00 C ATOM 175 CD2 TYR A 13 5.327 11.798 7.376 1.00 0.00 C ATOM 176 CE1 TYR A 13 3.584 12.631 5.426 1.00 0.00 C ATOM 177 CE2 TYR A 13 5.063 13.147 7.215 1.00 0.00 C ATOM 178 CZ TYR A 13 4.190 13.554 6.238 1.00 0.00 C ATOM 179 OH TYR A 13 3.904 14.890 6.077 1.00 0.00 O ATOM 0 H TYR A 13 6.896 7.020 6.246 1.00 0.00 H new ATOM 0 HA TYR A 13 5.447 8.974 4.689 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.064 8.827 6.755 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.478 9.212 7.716 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.371 10.572 4.944 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.013 11.480 8.147 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.897 12.955 4.658 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.541 13.875 7.854 1.00 0.00 H new ATOM 0 HH TYR A 13 4.413 15.415 6.730 1.00 0.00 H new ATOM 189 N PRO A 14 7.614 10.298 4.713 1.00 0.00 N ATOM 190 CA PRO A 14 6.731 10.613 3.577 1.00 0.00 C ATOM 191 C PRO A 14 6.613 9.422 2.628 1.00 0.00 C ATOM 192 O PRO A 14 7.559 8.627 2.480 1.00 0.00 O ATOM 193 CB PRO A 14 7.441 11.779 2.885 1.00 0.00 C ATOM 194 CG PRO A 14 8.863 11.637 3.285 1.00 0.00 C ATOM 195 CD PRO A 14 8.846 11.096 4.677 1.00 0.00 C ATOM 0 HA PRO A 14 5.714 10.852 3.889 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.326 11.728 1.802 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.033 12.738 3.204 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.393 10.964 2.611 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.377 12.597 3.246 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.726 10.487 4.883 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.830 11.894 5.419 1.00 0.00 H new ATOM 203 N CYS A 15 5.490 9.289 2.009 1.00 0.00 N ATOM 204 CA CYS A 15 5.235 8.151 1.179 1.00 0.00 C ATOM 205 C CYS A 15 5.672 8.385 -0.237 1.00 0.00 C ATOM 206 O CYS A 15 5.426 9.444 -0.816 1.00 0.00 O ATOM 207 CB CYS A 15 3.761 7.772 1.207 1.00 0.00 C ATOM 208 SG CYS A 15 3.348 6.383 0.102 1.00 0.00 S ATOM 0 H CYS A 15 4.723 9.960 2.060 1.00 0.00 H new ATOM 0 HA CYS A 15 5.821 7.326 1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.480 7.510 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.165 8.640 0.925 1.00 0.00 H new ATOM 213 N LYS A 16 6.375 7.423 -0.764 1.00 0.00 N ATOM 214 CA LYS A 16 6.716 7.400 -2.156 1.00 0.00 C ATOM 215 C LYS A 16 5.930 6.287 -2.735 1.00 0.00 C ATOM 216 O LYS A 16 5.899 5.207 -2.158 1.00 0.00 O ATOM 217 CB LYS A 16 8.226 7.165 -2.424 1.00 0.00 C ATOM 218 CG LYS A 16 9.169 8.288 -1.989 1.00 0.00 C ATOM 219 CD LYS A 16 9.207 8.462 -0.491 1.00 0.00 C ATOM 220 CE LYS A 16 9.880 7.278 0.206 1.00 0.00 C ATOM 221 NZ LYS A 16 9.911 7.432 1.677 1.00 0.00 N ATOM 0 H LYS A 16 6.730 6.627 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 16 6.493 8.370 -2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.526 6.249 -1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.363 6.996 -3.492 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.174 8.075 -2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.854 9.223 -2.452 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.742 9.379 -0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.191 8.575 -0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.350 6.361 -0.049 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.899 7.172 -0.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.052 6.502 2.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.692 8.065 1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.010 7.837 2.003 1.00 0.00 H new ATOM 235 N GLU A 17 5.270 6.534 -3.815 1.00 0.00 N ATOM 236 CA GLU A 17 4.434 5.513 -4.431 1.00 0.00 C ATOM 237 C GLU A 17 5.178 4.221 -4.809 1.00 0.00 C ATOM 238 O GLU A 17 4.695 3.119 -4.518 1.00 0.00 O ATOM 239 CB GLU A 17 3.504 6.068 -5.515 1.00 0.00 C ATOM 240 CG GLU A 17 4.117 7.007 -6.533 1.00 0.00 C ATOM 241 CD GLU A 17 5.051 6.355 -7.493 1.00 0.00 C ATOM 242 OE1 GLU A 17 6.272 6.453 -7.302 1.00 0.00 O ATOM 243 OE2 GLU A 17 4.574 5.729 -8.473 1.00 0.00 O ATOM 0 H GLU A 17 5.281 7.429 -4.304 1.00 0.00 H new ATOM 0 HA GLU A 17 3.762 5.180 -3.640 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.068 5.225 -6.051 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.684 6.591 -5.023 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.315 7.487 -7.095 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.652 7.796 -6.004 1.00 0.00 H new ATOM 250 N LYS A 18 6.361 4.353 -5.399 1.00 0.00 N ATOM 251 CA LYS A 18 7.210 3.191 -5.687 1.00 0.00 C ATOM 252 C LYS A 18 7.585 2.471 -4.393 1.00 0.00 C ATOM 253 O LYS A 18 7.555 1.235 -4.325 1.00 0.00 O ATOM 254 CB LYS A 18 8.491 3.591 -6.438 1.00 0.00 C ATOM 255 CG LYS A 18 8.273 4.229 -7.802 1.00 0.00 C ATOM 256 CD LYS A 18 7.490 3.324 -8.743 1.00 0.00 C ATOM 257 CE LYS A 18 7.337 3.946 -10.126 1.00 0.00 C ATOM 258 NZ LYS A 18 6.625 5.242 -10.085 1.00 0.00 N ATOM 0 H LYS A 18 6.757 5.247 -5.688 1.00 0.00 H new ATOM 0 HA LYS A 18 6.634 2.522 -6.326 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.055 4.286 -5.816 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.110 2.703 -6.565 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.739 5.171 -7.679 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.239 4.466 -8.249 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.998 2.363 -8.830 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.504 3.127 -8.322 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.323 4.090 -10.568 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.795 3.257 -10.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.381 5.535 -11.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.755 5.143 -9.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.238 5.961 -9.650 1.00 0.00 H new ATOM 272 N ALA A 19 7.906 3.255 -3.367 1.00 0.00 N ATOM 273 CA ALA A 19 8.270 2.725 -2.060 1.00 0.00 C ATOM 274 C ALA A 19 7.105 1.982 -1.448 1.00 0.00 C ATOM 275 O ALA A 19 7.264 0.879 -1.000 1.00 0.00 O ATOM 276 CB ALA A 19 8.733 3.830 -1.123 1.00 0.00 C ATOM 0 H ALA A 19 7.921 4.274 -3.420 1.00 0.00 H new ATOM 0 HA ALA A 19 9.099 2.032 -2.203 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.997 3.401 -0.157 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.604 4.327 -1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.930 4.555 -0.991 1.00 0.00 H new ATOM 282 N CYS A 20 5.933 2.600 -1.473 1.00 0.00 N ATOM 283 CA CYS A 20 4.695 2.014 -0.951 1.00 0.00 C ATOM 284 C CYS A 20 4.441 0.662 -1.623 1.00 0.00 C ATOM 285 O CYS A 20 4.207 -0.339 -0.957 1.00 0.00 O ATOM 286 CB CYS A 20 3.528 3.000 -1.197 1.00 0.00 C ATOM 287 SG CYS A 20 1.852 2.463 -0.688 1.00 0.00 S ATOM 0 H CYS A 20 5.808 3.535 -1.860 1.00 0.00 H new ATOM 0 HA CYS A 20 4.780 1.841 0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.757 3.930 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.500 3.230 -2.262 1.00 0.00 H new ATOM 292 N LYS A 21 4.584 0.630 -2.937 1.00 0.00 N ATOM 293 CA LYS A 21 4.405 -0.585 -3.704 1.00 0.00 C ATOM 294 C LYS A 21 5.436 -1.656 -3.297 1.00 0.00 C ATOM 295 O LYS A 21 5.098 -2.833 -3.163 1.00 0.00 O ATOM 296 CB LYS A 21 4.487 -0.257 -5.190 1.00 0.00 C ATOM 297 CG LYS A 21 4.276 -1.440 -6.117 1.00 0.00 C ATOM 298 CD LYS A 21 4.218 -1.001 -7.574 1.00 0.00 C ATOM 299 CE LYS A 21 3.022 -0.090 -7.826 1.00 0.00 C ATOM 300 NZ LYS A 21 2.869 0.267 -9.240 1.00 0.00 N ATOM 0 H LYS A 21 4.827 1.446 -3.499 1.00 0.00 H new ATOM 0 HA LYS A 21 3.421 -1.003 -3.493 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.742 0.505 -5.421 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.464 0.179 -5.398 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.086 -2.158 -5.984 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.350 -1.951 -5.852 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.138 -0.479 -7.837 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.154 -1.877 -8.219 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.114 -0.585 -7.481 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.133 0.820 -7.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.042 0.887 -9.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.722 0.764 -9.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.735 -0.597 -9.804 1.00 0.00 H new ATOM 314 N SER A 22 6.670 -1.230 -3.065 1.00 0.00 N ATOM 315 CA SER A 22 7.727 -2.126 -2.626 1.00 0.00 C ATOM 316 C SER A 22 7.423 -2.633 -1.215 1.00 0.00 C ATOM 317 O SER A 22 7.487 -3.822 -0.959 1.00 0.00 O ATOM 318 CB SER A 22 9.083 -1.403 -2.662 1.00 0.00 C ATOM 319 OG SER A 22 10.173 -2.257 -2.290 1.00 0.00 O ATOM 0 H SER A 22 6.964 -0.260 -3.175 1.00 0.00 H new ATOM 0 HA SER A 22 7.776 -2.980 -3.301 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.257 -1.014 -3.665 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.052 -0.546 -1.989 1.00 0.00 H new ATOM 0 HG SER A 22 10.076 -2.522 -1.351 1.00 0.00 H new ATOM 325 N VAL A 23 7.056 -1.714 -0.325 1.00 0.00 N ATOM 326 CA VAL A 23 6.711 -2.041 1.051 1.00 0.00 C ATOM 327 C VAL A 23 5.554 -3.029 1.076 1.00 0.00 C ATOM 328 O VAL A 23 5.582 -4.005 1.827 1.00 0.00 O ATOM 329 CB VAL A 23 6.384 -0.761 1.881 1.00 0.00 C ATOM 330 CG1 VAL A 23 5.902 -1.105 3.276 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.615 0.116 1.985 1.00 0.00 C ATOM 0 H VAL A 23 6.990 -0.719 -0.541 1.00 0.00 H new ATOM 0 HA VAL A 23 7.577 -2.509 1.520 1.00 0.00 H new ATOM 0 HB VAL A 23 5.586 -0.230 1.363 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.685 -0.187 3.822 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.998 -1.711 3.210 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.676 -1.665 3.801 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.379 1.008 2.566 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.415 -0.437 2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.938 0.409 0.986 1.00 0.00 H new ATOM 341 N CYS A 24 4.572 -2.801 0.227 1.00 0.00 N ATOM 342 CA CYS A 24 3.484 -3.734 0.063 1.00 0.00 C ATOM 343 C CYS A 24 3.982 -5.094 -0.386 1.00 0.00 C ATOM 344 O CYS A 24 3.628 -6.083 0.207 1.00 0.00 O ATOM 345 CB CYS A 24 2.415 -3.198 -0.879 1.00 0.00 C ATOM 346 SG CYS A 24 1.459 -1.838 -0.170 1.00 0.00 S ATOM 0 H CYS A 24 4.509 -1.971 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 24 3.020 -3.858 1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.889 -2.859 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.737 -4.008 -1.148 1.00 0.00 H new ATOM 351 N LYS A 25 4.869 -5.126 -1.382 1.00 0.00 N ATOM 352 CA LYS A 25 5.443 -6.382 -1.893 1.00 0.00 C ATOM 353 C LYS A 25 6.271 -7.121 -0.835 1.00 0.00 C ATOM 354 O LYS A 25 6.481 -8.334 -0.940 1.00 0.00 O ATOM 355 CB LYS A 25 6.321 -6.127 -3.132 1.00 0.00 C ATOM 356 CG LYS A 25 5.570 -5.849 -4.430 1.00 0.00 C ATOM 357 CD LYS A 25 4.798 -7.077 -4.880 1.00 0.00 C ATOM 358 CE LYS A 25 4.158 -6.890 -6.245 1.00 0.00 C ATOM 359 NZ LYS A 25 3.386 -8.092 -6.645 1.00 0.00 N ATOM 0 H LYS A 25 5.211 -4.291 -1.857 1.00 0.00 H new ATOM 0 HA LYS A 25 4.597 -7.012 -2.166 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.974 -5.280 -2.923 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.963 -6.995 -3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.883 -5.015 -4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.275 -5.552 -5.207 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.470 -7.934 -4.911 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.024 -7.305 -4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.499 -6.022 -6.225 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.930 -6.687 -6.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.031 -7.970 -7.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.002 -8.929 -6.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.583 -8.221 -5.996 1.00 0.00 H new ATOM 373 N GLU A 26 6.751 -6.394 0.147 1.00 0.00 N ATOM 374 CA GLU A 26 7.568 -6.956 1.200 1.00 0.00 C ATOM 375 C GLU A 26 6.737 -7.342 2.440 1.00 0.00 C ATOM 376 O GLU A 26 7.059 -8.305 3.137 1.00 0.00 O ATOM 377 CB GLU A 26 8.696 -5.985 1.540 1.00 0.00 C ATOM 378 CG GLU A 26 9.609 -5.722 0.344 1.00 0.00 C ATOM 379 CD GLU A 26 10.660 -4.682 0.599 1.00 0.00 C ATOM 380 OE1 GLU A 26 10.522 -3.529 0.119 1.00 0.00 O ATOM 381 OE2 GLU A 26 11.668 -4.999 1.263 1.00 0.00 O ATOM 0 H GLU A 26 6.586 -5.392 0.239 1.00 0.00 H new ATOM 0 HA GLU A 26 8.007 -7.887 0.841 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.271 -5.043 1.885 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.285 -6.389 2.363 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.096 -6.655 0.059 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.000 -5.409 -0.504 1.00 0.00 H new ATOM 388 N HIS A 27 5.683 -6.603 2.714 1.00 0.00 N ATOM 389 CA HIS A 27 4.798 -6.929 3.837 1.00 0.00 C ATOM 390 C HIS A 27 3.750 -7.957 3.427 1.00 0.00 C ATOM 391 O HIS A 27 3.608 -9.000 4.069 1.00 0.00 O ATOM 392 CB HIS A 27 4.089 -5.682 4.418 1.00 0.00 C ATOM 393 CG HIS A 27 4.916 -4.779 5.301 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.583 -4.476 6.611 1.00 0.00 N ATOM 395 CD2 HIS A 27 6.023 -4.059 5.030 1.00 0.00 C ATOM 396 CE1 HIS A 27 5.472 -3.596 7.082 1.00 0.00 C ATOM 397 NE2 HIS A 27 6.379 -3.308 6.159 1.00 0.00 N ATOM 0 H HIS A 27 5.410 -5.775 2.184 1.00 0.00 H new ATOM 0 HA HIS A 27 5.438 -7.346 4.615 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.709 -5.089 3.586 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.225 -6.018 4.991 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.553 -4.060 4.089 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.454 -3.177 8.077 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.171 -2.672 6.251 1.00 0.00 H new ATOM 405 N TYR A 28 3.055 -7.679 2.347 1.00 0.00 N ATOM 406 CA TYR A 28 1.957 -8.503 1.880 1.00 0.00 C ATOM 407 C TYR A 28 2.318 -9.024 0.508 1.00 0.00 C ATOM 408 O TYR A 28 2.210 -8.317 -0.486 1.00 0.00 O ATOM 409 CB TYR A 28 0.656 -7.669 1.802 1.00 0.00 C ATOM 410 CG TYR A 28 0.318 -6.931 3.086 1.00 0.00 C ATOM 411 CD1 TYR A 28 0.810 -5.655 3.315 1.00 0.00 C ATOM 412 CD2 TYR A 28 -0.459 -7.516 4.071 1.00 0.00 C ATOM 413 CE1 TYR A 28 0.551 -4.985 4.481 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.737 -6.845 5.246 1.00 0.00 C ATOM 415 CZ TYR A 28 -0.224 -5.582 5.446 1.00 0.00 C ATOM 416 OH TYR A 28 -0.476 -4.923 6.625 1.00 0.00 O ATOM 0 H TYR A 28 3.237 -6.865 1.760 1.00 0.00 H new ATOM 0 HA TYR A 28 1.789 -9.330 2.570 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.749 -6.945 0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.172 -8.330 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.412 -5.178 2.556 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.853 -8.510 3.919 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.953 -3.995 4.641 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.353 -7.308 6.003 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.404 -3.956 6.481 1.00 0.00 H new ATOM 426 N HIS A 29 2.726 -10.252 0.438 1.00 0.00 N ATOM 427 CA HIS A 29 3.259 -10.806 -0.804 1.00 0.00 C ATOM 428 C HIS A 29 2.167 -11.109 -1.823 1.00 0.00 C ATOM 429 O HIS A 29 2.449 -11.476 -2.964 1.00 0.00 O ATOM 430 CB HIS A 29 4.127 -12.036 -0.529 1.00 0.00 C ATOM 431 CG HIS A 29 5.249 -11.768 0.437 1.00 0.00 C ATOM 432 ND1 HIS A 29 6.371 -11.033 0.139 1.00 0.00 N ATOM 433 CD2 HIS A 29 5.373 -12.118 1.733 1.00 0.00 C ATOM 434 CE1 HIS A 29 7.124 -10.959 1.234 1.00 0.00 C ATOM 435 NE2 HIS A 29 6.563 -11.603 2.238 1.00 0.00 N ATOM 0 H HIS A 29 2.707 -10.906 1.220 1.00 0.00 H new ATOM 0 HA HIS A 29 3.892 -10.038 -1.249 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.499 -12.834 -0.133 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.545 -12.395 -1.470 1.00 0.00 H new ATOM 0 HD1 HIS A 29 6.589 -10.616 -0.766 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.660 -12.706 2.292 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.069 -10.440 1.292 1.00 0.00 H new ATOM 443 N HIS A 30 0.932 -10.917 -1.420 1.00 0.00 N ATOM 444 CA HIS A 30 -0.213 -11.108 -2.296 1.00 0.00 C ATOM 445 C HIS A 30 -0.581 -9.772 -2.954 1.00 0.00 C ATOM 446 O HIS A 30 -1.478 -9.706 -3.801 1.00 0.00 O ATOM 447 CB HIS A 30 -1.436 -11.639 -1.509 1.00 0.00 C ATOM 448 CG HIS A 30 -1.243 -12.966 -0.820 1.00 0.00 C ATOM 449 ND1 HIS A 30 -1.678 -14.169 -1.332 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.682 -13.257 0.383 1.00 0.00 C ATOM 451 CE1 HIS A 30 -1.382 -15.131 -0.456 1.00 0.00 C ATOM 452 NE2 HIS A 30 -0.770 -14.631 0.611 1.00 0.00 N ATOM 0 H HIS A 30 0.687 -10.623 -0.474 1.00 0.00 H new ATOM 0 HA HIS A 30 0.057 -11.842 -3.055 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.712 -10.898 -0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.277 -11.726 -2.196 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.238 -12.539 1.056 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.610 -16.177 -0.596 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.434 -15.144 1.426 1.00 0.00 H new ATOM 460 N ALA A 31 0.116 -8.706 -2.546 1.00 0.00 N ATOM 461 CA ALA A 31 -0.158 -7.360 -3.029 1.00 0.00 C ATOM 462 C ALA A 31 0.480 -7.135 -4.368 1.00 0.00 C ATOM 463 O ALA A 31 1.564 -7.641 -4.633 1.00 0.00 O ATOM 464 CB ALA A 31 0.336 -6.307 -2.037 1.00 0.00 C ATOM 0 H ALA A 31 0.882 -8.758 -1.874 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.239 -7.261 -3.131 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.118 -5.312 -2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.169 -6.443 -1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.412 -6.414 -1.898 1.00 0.00 H new ATOM 470 N CYS A 32 -0.181 -6.393 -5.214 1.00 0.00 N ATOM 471 CA CYS A 32 0.365 -6.087 -6.511 1.00 0.00 C ATOM 472 C CYS A 32 0.538 -4.573 -6.654 1.00 0.00 C ATOM 473 O CYS A 32 1.324 -4.094 -7.480 1.00 0.00 O ATOM 474 CB CYS A 32 -0.537 -6.625 -7.623 1.00 0.00 C ATOM 475 SG CYS A 32 -2.100 -5.707 -7.855 1.00 0.00 S ATOM 0 H CYS A 32 -1.099 -5.988 -5.030 1.00 0.00 H new ATOM 0 HA CYS A 32 1.338 -6.570 -6.602 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.019 -6.611 -8.561 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.773 -7.667 -7.408 1.00 0.00 H new ATOM 480 N LYS A 33 -0.191 -3.820 -5.833 1.00 0.00 N ATOM 481 CA LYS A 33 -0.148 -2.372 -5.859 1.00 0.00 C ATOM 482 C LYS A 33 -0.153 -1.832 -4.454 1.00 0.00 C ATOM 483 O LYS A 33 -0.510 -2.548 -3.509 1.00 0.00 O ATOM 484 CB LYS A 33 -1.348 -1.774 -6.611 1.00 0.00 C ATOM 485 CG LYS A 33 -1.375 -2.002 -8.107 1.00 0.00 C ATOM 486 CD LYS A 33 -2.552 -1.268 -8.721 1.00 0.00 C ATOM 487 CE LYS A 33 -2.550 -1.358 -10.230 1.00 0.00 C ATOM 488 NZ LYS A 33 -3.641 -0.567 -10.832 1.00 0.00 N ATOM 0 H LYS A 33 -0.826 -4.203 -5.133 1.00 0.00 H new ATOM 0 HA LYS A 33 0.767 -2.089 -6.379 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.262 -2.188 -6.184 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.368 -0.700 -6.427 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.444 -1.652 -8.554 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.450 -3.068 -8.320 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.482 -1.685 -8.334 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.523 -0.221 -8.420 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.592 -1.005 -10.613 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.649 -2.401 -10.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.604 -0.656 -11.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.557 -0.919 -10.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.532 0.433 -10.566 1.00 0.00 H new ATOM 502 N GLY A 34 0.206 -0.586 -4.330 1.00 0.00 N ATOM 503 CA GLY A 34 0.217 0.080 -3.070 1.00 0.00 C ATOM 504 C GLY A 34 0.018 1.550 -3.289 1.00 0.00 C ATOM 505 O GLY A 34 0.632 2.131 -4.205 1.00 0.00 O ATOM 0 H GLY A 34 0.502 -0.002 -5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.572 -0.315 -2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.163 -0.099 -2.558 1.00 0.00 H new ATOM 509 N GLU A 35 -0.849 2.149 -2.522 1.00 0.00 N ATOM 510 CA GLU A 35 -1.109 3.557 -2.648 1.00 0.00 C ATOM 511 C GLU A 35 -1.350 4.136 -1.276 1.00 0.00 C ATOM 512 O GLU A 35 -2.117 3.581 -0.489 1.00 0.00 O ATOM 513 CB GLU A 35 -2.335 3.800 -3.529 1.00 0.00 C ATOM 514 CG GLU A 35 -2.543 5.249 -3.923 1.00 0.00 C ATOM 515 CD GLU A 35 -1.431 5.753 -4.805 1.00 0.00 C ATOM 516 OE1 GLU A 35 -0.480 6.366 -4.301 1.00 0.00 O ATOM 517 OE2 GLU A 35 -1.487 5.519 -6.038 1.00 0.00 O ATOM 0 H GLU A 35 -1.392 1.680 -1.797 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.248 4.039 -3.112 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.242 3.199 -4.434 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.222 3.448 -3.002 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.495 5.351 -4.444 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.603 5.865 -3.026 1.00 0.00 H new ATOM 524 N CYS A 36 -0.702 5.217 -0.983 1.00 0.00 N ATOM 525 CA CYS A 36 -0.879 5.867 0.271 1.00 0.00 C ATOM 526 C CYS A 36 -2.067 6.789 0.205 1.00 0.00 C ATOM 527 O CYS A 36 -2.069 7.772 -0.543 1.00 0.00 O ATOM 528 CB CYS A 36 0.388 6.602 0.697 1.00 0.00 C ATOM 529 SG CYS A 36 1.791 5.495 1.015 1.00 0.00 S ATOM 0 H CYS A 36 -0.036 5.672 -1.607 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.075 5.113 1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.665 7.314 -0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.179 7.179 1.598 1.00 0.00 H new ATOM 534 N GLU A 37 -3.073 6.459 0.967 1.00 0.00 N ATOM 535 CA GLU A 37 -4.294 7.213 0.999 1.00 0.00 C ATOM 536 C GLU A 37 -4.439 7.857 2.360 1.00 0.00 C ATOM 537 O GLU A 37 -3.877 7.360 3.358 1.00 0.00 O ATOM 538 CB GLU A 37 -5.481 6.311 0.694 1.00 0.00 C ATOM 539 CG GLU A 37 -5.383 5.621 -0.657 1.00 0.00 C ATOM 540 CD GLU A 37 -6.560 4.739 -0.940 1.00 0.00 C ATOM 541 OE1 GLU A 37 -7.534 5.196 -1.578 1.00 0.00 O ATOM 542 OE2 GLU A 37 -6.546 3.562 -0.532 1.00 0.00 O ATOM 0 H GLU A 37 -3.067 5.651 1.589 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.266 7.992 0.237 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.563 5.555 1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.396 6.903 0.726 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.302 6.374 -1.441 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.471 5.025 -0.691 1.00 0.00 H new ATOM 549 N TYR A 38 -5.153 8.946 2.418 1.00 0.00 N ATOM 550 CA TYR A 38 -5.278 9.688 3.640 1.00 0.00 C ATOM 551 C TYR A 38 -6.369 9.145 4.524 1.00 0.00 C ATOM 552 O TYR A 38 -7.552 9.398 4.308 1.00 0.00 O ATOM 553 CB TYR A 38 -5.494 11.178 3.369 1.00 0.00 C ATOM 554 CG TYR A 38 -4.321 11.857 2.709 1.00 0.00 C ATOM 555 CD1 TYR A 38 -3.330 12.431 3.475 1.00 0.00 C ATOM 556 CD2 TYR A 38 -4.202 11.922 1.326 1.00 0.00 C ATOM 557 CE1 TYR A 38 -2.251 13.050 2.899 1.00 0.00 C ATOM 558 CE2 TYR A 38 -3.123 12.541 0.738 1.00 0.00 C ATOM 559 CZ TYR A 38 -2.149 13.104 1.532 1.00 0.00 C ATOM 560 OH TYR A 38 -1.071 13.715 0.955 1.00 0.00 O ATOM 0 H TYR A 38 -5.661 9.341 1.627 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.335 9.571 4.174 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -6.373 11.298 2.736 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -5.709 11.681 4.312 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.405 12.392 4.552 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.967 11.481 0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.485 13.493 3.518 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.041 12.585 -0.338 1.00 0.00 H new ATOM 0 HH TYR A 38 -1.150 13.666 -0.021 1.00 0.00 H new ATOM 570 N HIS A 39 -5.966 8.377 5.487 1.00 0.00 N ATOM 571 CA HIS A 39 -6.844 7.846 6.484 1.00 0.00 C ATOM 572 C HIS A 39 -6.049 7.692 7.755 1.00 0.00 C ATOM 573 O HIS A 39 -5.223 6.785 7.877 1.00 0.00 O ATOM 574 CB HIS A 39 -7.463 6.495 6.059 1.00 0.00 C ATOM 575 CG HIS A 39 -8.476 5.974 7.044 1.00 0.00 C ATOM 576 ND1 HIS A 39 -8.257 4.910 7.899 1.00 0.00 N ATOM 577 CD2 HIS A 39 -9.726 6.418 7.315 1.00 0.00 C ATOM 578 CE1 HIS A 39 -9.352 4.750 8.652 1.00 0.00 C ATOM 579 NE2 HIS A 39 -10.277 5.645 8.333 1.00 0.00 N ATOM 0 H HIS A 39 -4.993 8.094 5.605 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.681 8.529 6.629 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.938 6.610 5.085 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.668 5.759 5.941 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.218 7.242 6.819 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.467 3.995 9.415 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.203 5.746 8.749 1.00 0.00 H new ATOM 587 N GLY A 40 -6.247 8.600 8.662 1.00 0.00 N ATOM 588 CA GLY A 40 -5.517 8.574 9.886 1.00 0.00 C ATOM 589 C GLY A 40 -4.760 9.842 10.052 1.00 0.00 C ATOM 590 O GLY A 40 -5.148 10.867 9.489 1.00 0.00 O ATOM 0 H GLY A 40 -6.911 9.369 8.574 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.200 8.436 10.724 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.831 7.727 9.892 1.00 0.00 H new ATOM 594 N ARG A 41 -3.669 9.789 10.757 1.00 0.00 N ATOM 595 CA ARG A 41 -2.895 10.975 11.000 1.00 0.00 C ATOM 596 C ARG A 41 -1.899 11.174 9.883 1.00 0.00 C ATOM 597 O ARG A 41 -1.754 12.274 9.346 1.00 0.00 O ATOM 598 CB ARG A 41 -2.195 10.901 12.359 1.00 0.00 C ATOM 599 CG ARG A 41 -1.487 12.190 12.771 1.00 0.00 C ATOM 600 CD ARG A 41 -2.428 13.391 12.669 1.00 0.00 C ATOM 601 NE ARG A 41 -3.696 13.153 13.371 1.00 0.00 N ATOM 602 CZ ARG A 41 -4.921 13.363 12.855 1.00 0.00 C ATOM 603 NH1 ARG A 41 -5.069 13.901 11.640 1.00 0.00 N ATOM 604 NH2 ARG A 41 -5.987 13.033 13.562 1.00 0.00 N ATOM 0 H ARG A 41 -3.293 8.938 11.175 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.565 11.834 11.024 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.931 10.645 13.121 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.466 10.091 12.336 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.121 12.097 13.793 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.617 12.350 12.134 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.940 14.271 13.088 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.629 13.607 11.620 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.644 12.800 14.327 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.248 14.158 11.092 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.003 14.055 11.261 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.877 12.623 14.490 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.920 13.188 13.180 1.00 0.00 H new ATOM 618 N GLU A 42 -1.248 10.118 9.520 1.00 0.00 N ATOM 619 CA GLU A 42 -0.295 10.150 8.453 1.00 0.00 C ATOM 620 C GLU A 42 -0.886 9.377 7.309 1.00 0.00 C ATOM 621 O GLU A 42 -1.805 8.584 7.518 1.00 0.00 O ATOM 622 CB GLU A 42 1.033 9.543 8.901 1.00 0.00 C ATOM 623 CG GLU A 42 1.625 10.233 10.121 1.00 0.00 C ATOM 624 CD GLU A 42 2.924 9.630 10.567 1.00 0.00 C ATOM 625 OE1 GLU A 42 2.949 8.423 10.888 1.00 0.00 O ATOM 626 OE2 GLU A 42 3.932 10.365 10.668 1.00 0.00 O ATOM 0 H GLU A 42 -1.361 9.203 9.956 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.086 11.176 8.149 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.885 8.487 9.125 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.746 9.598 8.079 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.780 11.288 9.895 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.909 10.185 10.941 1.00 0.00 H new ATOM 633 N VAL A 43 -0.422 9.628 6.122 1.00 0.00 N ATOM 634 CA VAL A 43 -0.927 8.939 4.965 1.00 0.00 C ATOM 635 C VAL A 43 -0.460 7.469 5.031 1.00 0.00 C ATOM 636 O VAL A 43 0.716 7.195 5.258 1.00 0.00 O ATOM 637 CB VAL A 43 -0.455 9.654 3.650 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.033 9.512 3.380 1.00 0.00 C ATOM 639 CG2 VAL A 43 -1.278 9.250 2.462 1.00 0.00 C ATOM 0 H VAL A 43 0.311 10.309 5.925 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.017 8.959 4.954 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.624 10.717 3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.286 10.031 2.456 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.596 9.947 4.206 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.286 8.456 3.284 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.916 9.769 1.575 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.196 8.174 2.311 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.321 9.513 2.636 1.00 0.00 H new ATOM 649 N HIS A 44 -1.368 6.541 4.916 1.00 0.00 N ATOM 650 CA HIS A 44 -1.006 5.138 5.049 1.00 0.00 C ATOM 651 C HIS A 44 -1.010 4.424 3.728 1.00 0.00 C ATOM 652 O HIS A 44 -1.850 4.685 2.868 1.00 0.00 O ATOM 653 CB HIS A 44 -1.848 4.398 6.114 1.00 0.00 C ATOM 654 CG HIS A 44 -1.375 4.611 7.543 1.00 0.00 C ATOM 655 ND1 HIS A 44 -1.623 3.729 8.575 1.00 0.00 N ATOM 656 CD2 HIS A 44 -0.633 5.612 8.089 1.00 0.00 C ATOM 657 CE1 HIS A 44 -1.038 4.198 9.682 1.00 0.00 C ATOM 658 NE2 HIS A 44 -0.418 5.346 9.444 1.00 0.00 N ATOM 0 H HIS A 44 -2.356 6.716 4.733 1.00 0.00 H new ATOM 0 HA HIS A 44 0.021 5.125 5.413 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.884 4.726 6.034 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.834 3.330 5.894 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -2.161 2.866 8.505 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.267 6.478 7.558 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.067 3.707 10.643 1.00 0.00 H new ATOM 666 N CYS A 45 -0.048 3.555 3.567 1.00 0.00 N ATOM 667 CA CYS A 45 0.147 2.789 2.360 1.00 0.00 C ATOM 668 C CYS A 45 -0.827 1.640 2.354 1.00 0.00 C ATOM 669 O CYS A 45 -0.734 0.745 3.181 1.00 0.00 O ATOM 670 CB CYS A 45 1.602 2.281 2.342 1.00 0.00 C ATOM 671 SG CYS A 45 2.107 1.266 0.922 1.00 0.00 S ATOM 0 H CYS A 45 0.642 3.353 4.291 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.029 3.396 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.263 3.146 2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.769 1.700 3.249 1.00 0.00 H new ATOM 676 N HIS A 46 -1.806 1.707 1.496 1.00 0.00 N ATOM 677 CA HIS A 46 -2.785 0.673 1.397 1.00 0.00 C ATOM 678 C HIS A 46 -2.369 -0.293 0.321 1.00 0.00 C ATOM 679 O HIS A 46 -2.133 0.098 -0.831 1.00 0.00 O ATOM 680 CB HIS A 46 -4.177 1.248 1.122 1.00 0.00 C ATOM 681 CG HIS A 46 -4.712 2.128 2.227 1.00 0.00 C ATOM 682 ND1 HIS A 46 -5.612 3.144 2.025 1.00 0.00 N ATOM 683 CD2 HIS A 46 -4.484 2.097 3.567 1.00 0.00 C ATOM 684 CE1 HIS A 46 -5.902 3.696 3.211 1.00 0.00 C ATOM 685 NE2 HIS A 46 -5.244 3.091 4.188 1.00 0.00 N ATOM 0 H HIS A 46 -1.944 2.482 0.847 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.846 0.145 2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.144 1.824 0.197 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.872 0.425 0.959 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -5.995 3.431 1.124 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.820 1.411 4.072 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.582 4.524 3.351 1.00 0.00 H new ATOM 693 N CYS A 47 -2.249 -1.525 0.696 1.00 0.00 N ATOM 694 CA CYS A 47 -1.782 -2.551 -0.185 1.00 0.00 C ATOM 695 C CYS A 47 -2.937 -3.269 -0.835 1.00 0.00 C ATOM 696 O CYS A 47 -3.798 -3.839 -0.149 1.00 0.00 O ATOM 697 CB CYS A 47 -0.910 -3.523 0.591 1.00 0.00 C ATOM 698 SG CYS A 47 0.508 -2.719 1.390 1.00 0.00 S ATOM 0 H CYS A 47 -2.475 -1.854 1.635 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.190 -2.095 -0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.515 -4.019 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.548 -4.298 -0.085 1.00 0.00 H new ATOM 703 N TYR A 48 -2.958 -3.247 -2.140 1.00 0.00 N ATOM 704 CA TYR A 48 -4.002 -3.882 -2.908 1.00 0.00 C ATOM 705 C TYR A 48 -3.446 -5.176 -3.435 1.00 0.00 C ATOM 706 O TYR A 48 -2.341 -5.188 -4.006 1.00 0.00 O ATOM 707 CB TYR A 48 -4.412 -3.003 -4.096 1.00 0.00 C ATOM 708 CG TYR A 48 -4.695 -1.565 -3.742 1.00 0.00 C ATOM 709 CD1 TYR A 48 -3.728 -0.595 -3.936 1.00 0.00 C ATOM 710 CD2 TYR A 48 -5.913 -1.177 -3.211 1.00 0.00 C ATOM 711 CE1 TYR A 48 -3.960 0.714 -3.616 1.00 0.00 C ATOM 712 CE2 TYR A 48 -6.152 0.141 -2.886 1.00 0.00 C ATOM 713 CZ TYR A 48 -5.170 1.083 -3.091 1.00 0.00 C ATOM 714 OH TYR A 48 -5.395 2.403 -2.774 1.00 0.00 O ATOM 0 H TYR A 48 -2.247 -2.785 -2.707 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.878 -4.044 -2.279 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.619 -3.031 -4.843 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.301 -3.432 -4.559 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.771 -0.877 -4.348 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.685 -1.915 -3.050 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.191 1.455 -3.777 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -7.106 0.433 -2.472 1.00 0.00 H new ATOM 0 HH TYR A 48 -5.840 2.459 -1.903 1.00 0.00 H new ATOM 724 N GLY A 49 -4.167 -6.247 -3.276 1.00 0.00 N ATOM 725 CA GLY A 49 -3.656 -7.505 -3.717 1.00 0.00 C ATOM 726 C GLY A 49 -4.720 -8.480 -4.067 1.00 0.00 C ATOM 727 O GLY A 49 -5.913 -8.177 -3.964 1.00 0.00 O ATOM 0 H GLY A 49 -5.094 -6.273 -2.852 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.018 -7.346 -4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.027 -7.929 -2.934 1.00 0.00 H new ATOM 731 N ASP A 50 -4.299 -9.642 -4.476 1.00 0.00 N ATOM 732 CA ASP A 50 -5.202 -10.703 -4.850 1.00 0.00 C ATOM 733 C ASP A 50 -5.487 -11.537 -3.626 1.00 0.00 C ATOM 734 O ASP A 50 -4.611 -12.248 -3.128 1.00 0.00 O ATOM 735 CB ASP A 50 -4.594 -11.556 -5.973 1.00 0.00 C ATOM 736 CG ASP A 50 -5.501 -12.674 -6.440 1.00 0.00 C ATOM 737 OD1 ASP A 50 -6.565 -12.375 -7.050 1.00 0.00 O ATOM 738 OD2 ASP A 50 -5.143 -13.867 -6.256 1.00 0.00 O ATOM 0 H ASP A 50 -3.312 -9.886 -4.562 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.134 -10.286 -5.230 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -4.358 -10.912 -6.820 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -3.653 -11.983 -5.625 1.00 0.00 H new