USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=13 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+ -171:sc= -0.0195 (180deg=-0.166) USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0341) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 55:sc= 1.26 USER MOD Single : A 25 LYS NZ :NH3+ -108:sc= 1.64 (180deg=0.165) USER MOD Single : A 27 HIS :FLIP no HE2:sc= 0.438 F(o=-2.2!,f=0.44) USER MOD Single : A 28 TYR OH : rot -9:sc= 0.00155 USER MOD Single : A 29 HIS : no HE2:sc= 1.13 K(o=1.1,f=-3.6!) USER MOD Single : A 30 HIS : no HE2:sc= 0.832 K(o=0.83,f=-2.5!) USER MOD Single : A 33 LYS NZ :NH3+ 150:sc= 1.2 (180deg=1.03) USER MOD Single : A 38 TYR OH : rot 30:sc= -1.07 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HE2:sc= 0.99 K(o=0.99,f=-4.1!) USER MOD Single : A 46 HIS : no HD1:sc= -1.69 K(o=-1.7,f=-2.3!) USER MOD Single : A 48 TYR OH : rot 53:sc= 0.281 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -5.835 -5.976 -9.075 1.00 0.00 N ATOM 29 CA CYS A 3 -5.318 -5.273 -7.913 1.00 0.00 C ATOM 30 C CYS A 3 -6.251 -4.168 -7.433 1.00 0.00 C ATOM 31 O CYS A 3 -5.993 -2.971 -7.642 1.00 0.00 O ATOM 32 CB CYS A 3 -3.938 -4.694 -8.191 1.00 0.00 C ATOM 33 SG CYS A 3 -2.685 -5.924 -8.641 1.00 0.00 S ATOM 0 HA CYS A 3 -5.245 -6.014 -7.117 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.019 -3.965 -8.997 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.599 -4.155 -7.306 1.00 0.00 H new ATOM 38 N ASP A 4 -7.358 -4.553 -6.848 1.00 0.00 N ATOM 39 CA ASP A 4 -8.264 -3.576 -6.263 1.00 0.00 C ATOM 40 C ASP A 4 -8.906 -4.134 -5.009 1.00 0.00 C ATOM 41 O ASP A 4 -9.857 -3.573 -4.470 1.00 0.00 O ATOM 42 CB ASP A 4 -9.319 -3.070 -7.264 1.00 0.00 C ATOM 43 CG ASP A 4 -10.367 -4.081 -7.623 1.00 0.00 C ATOM 44 OD1 ASP A 4 -10.046 -5.069 -8.294 1.00 0.00 O ATOM 45 OD2 ASP A 4 -11.542 -3.880 -7.285 1.00 0.00 O ATOM 0 H ASP A 4 -7.658 -5.524 -6.761 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.669 -2.705 -5.988 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.808 -2.191 -6.844 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.814 -2.749 -8.175 1.00 0.00 H new ATOM 50 N HIS A 5 -8.337 -5.205 -4.506 1.00 0.00 N ATOM 51 CA HIS A 5 -8.796 -5.797 -3.269 1.00 0.00 C ATOM 52 C HIS A 5 -7.777 -5.451 -2.195 1.00 0.00 C ATOM 53 O HIS A 5 -6.567 -5.539 -2.440 1.00 0.00 O ATOM 54 CB HIS A 5 -8.942 -7.327 -3.413 1.00 0.00 C ATOM 55 CG HIS A 5 -9.614 -8.011 -2.245 1.00 0.00 C ATOM 56 ND1 HIS A 5 -10.911 -8.470 -2.267 1.00 0.00 N ATOM 57 CD2 HIS A 5 -9.128 -8.342 -1.022 1.00 0.00 C ATOM 58 CE1 HIS A 5 -11.170 -9.052 -1.097 1.00 0.00 C ATOM 59 NE2 HIS A 5 -10.116 -9.002 -0.301 1.00 0.00 N ATOM 0 H HIS A 5 -7.549 -5.688 -4.938 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.778 -5.407 -3.002 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.511 -7.540 -4.318 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.952 -7.761 -3.550 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.132 -8.127 -0.665 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.115 -9.504 -0.834 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.043 -9.372 0.647 1.00 0.00 H new ATOM 67 N PHE A 6 -8.247 -5.063 -1.034 1.00 0.00 N ATOM 68 CA PHE A 6 -7.373 -4.641 0.040 1.00 0.00 C ATOM 69 C PHE A 6 -6.829 -5.842 0.783 1.00 0.00 C ATOM 70 O PHE A 6 -7.583 -6.708 1.209 1.00 0.00 O ATOM 71 CB PHE A 6 -8.118 -3.745 1.040 1.00 0.00 C ATOM 72 CG PHE A 6 -8.693 -2.478 0.469 1.00 0.00 C ATOM 73 CD1 PHE A 6 -9.969 -2.459 -0.067 1.00 0.00 C ATOM 74 CD2 PHE A 6 -7.968 -1.303 0.493 1.00 0.00 C ATOM 75 CE1 PHE A 6 -10.508 -1.294 -0.568 1.00 0.00 C ATOM 76 CE2 PHE A 6 -8.503 -0.134 -0.010 1.00 0.00 C ATOM 77 CZ PHE A 6 -9.776 -0.130 -0.541 1.00 0.00 C ATOM 0 H PHE A 6 -9.240 -5.030 -0.805 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.555 -4.078 -0.409 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.928 -4.323 1.486 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.433 -3.482 1.846 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.550 -3.369 -0.093 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.972 -1.299 0.910 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.506 -1.295 -0.982 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.925 0.778 0.012 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.196 0.784 -0.934 1.00 0.00 H new ATOM 87 N LEU A 7 -5.539 -5.907 0.913 1.00 0.00 N ATOM 88 CA LEU A 7 -4.914 -6.945 1.703 1.00 0.00 C ATOM 89 C LEU A 7 -4.881 -6.465 3.137 1.00 0.00 C ATOM 90 O LEU A 7 -5.244 -7.178 4.073 1.00 0.00 O ATOM 91 CB LEU A 7 -3.482 -7.199 1.230 1.00 0.00 C ATOM 92 CG LEU A 7 -3.292 -7.598 -0.233 1.00 0.00 C ATOM 93 CD1 LEU A 7 -1.823 -7.759 -0.527 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.030 -8.885 -0.547 1.00 0.00 C ATOM 0 H LEU A 7 -4.887 -5.252 0.482 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.476 -7.874 1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.900 -6.295 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.054 -7.985 1.853 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.705 -6.810 -0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.690 -8.044 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.309 -6.816 -0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.406 -8.534 0.116 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.878 -9.145 -1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.649 -9.687 0.085 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.095 -8.749 -0.358 1.00 0.00 H new ATOM 106 N GLY A 8 -4.503 -5.226 3.285 1.00 0.00 N ATOM 107 CA GLY A 8 -4.387 -4.615 4.562 1.00 0.00 C ATOM 108 C GLY A 8 -3.748 -3.278 4.411 1.00 0.00 C ATOM 109 O GLY A 8 -3.595 -2.792 3.275 1.00 0.00 O ATOM 0 H GLY A 8 -4.266 -4.611 2.506 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.371 -4.511 5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.792 -5.242 5.226 1.00 0.00 H new ATOM 113 N GLU A 9 -3.369 -2.685 5.501 1.00 0.00 N ATOM 114 CA GLU A 9 -2.712 -1.411 5.477 1.00 0.00 C ATOM 115 C GLU A 9 -1.296 -1.533 6.009 1.00 0.00 C ATOM 116 O GLU A 9 -1.001 -2.413 6.836 1.00 0.00 O ATOM 117 CB GLU A 9 -3.516 -0.357 6.253 1.00 0.00 C ATOM 118 CG GLU A 9 -3.755 -0.685 7.714 1.00 0.00 C ATOM 119 CD GLU A 9 -4.615 0.345 8.387 1.00 0.00 C ATOM 120 OE1 GLU A 9 -5.861 0.288 8.232 1.00 0.00 O ATOM 121 OE2 GLU A 9 -4.083 1.228 9.085 1.00 0.00 O ATOM 0 H GLU A 9 -3.506 -3.070 6.435 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.654 -1.075 4.442 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.992 0.597 6.191 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.481 -0.224 5.763 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.231 -1.663 7.793 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.798 -0.753 8.232 1.00 0.00 H new ATOM 128 N ALA A 10 -0.430 -0.696 5.512 1.00 0.00 N ATOM 129 CA ALA A 10 0.954 -0.668 5.915 1.00 0.00 C ATOM 130 C ALA A 10 1.416 0.775 6.015 1.00 0.00 C ATOM 131 O ALA A 10 1.037 1.593 5.193 1.00 0.00 O ATOM 132 CB ALA A 10 1.805 -1.415 4.898 1.00 0.00 C ATOM 0 H ALA A 10 -0.666 -0.001 4.804 1.00 0.00 H new ATOM 0 HA ALA A 10 1.060 -1.152 6.886 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.849 -1.390 5.209 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.470 -2.450 4.834 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.706 -0.941 3.922 1.00 0.00 H new ATOM 138 N PRO A 11 2.179 1.127 7.037 1.00 0.00 N ATOM 139 CA PRO A 11 2.716 2.481 7.170 1.00 0.00 C ATOM 140 C PRO A 11 3.910 2.708 6.215 1.00 0.00 C ATOM 141 O PRO A 11 4.737 1.805 6.013 1.00 0.00 O ATOM 142 CB PRO A 11 3.169 2.532 8.632 1.00 0.00 C ATOM 143 CG PRO A 11 3.475 1.117 8.991 1.00 0.00 C ATOM 144 CD PRO A 11 2.571 0.254 8.159 1.00 0.00 C ATOM 0 HA PRO A 11 1.990 3.253 6.915 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.046 3.168 8.751 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.388 2.942 9.273 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.521 0.885 8.792 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.306 0.942 10.054 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.085 -0.641 7.808 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.703 -0.080 8.728 1.00 0.00 H new ATOM 152 N VAL A 12 4.005 3.889 5.644 1.00 0.00 N ATOM 153 CA VAL A 12 5.079 4.205 4.714 1.00 0.00 C ATOM 154 C VAL A 12 5.559 5.629 4.964 1.00 0.00 C ATOM 155 O VAL A 12 4.782 6.471 5.438 1.00 0.00 O ATOM 156 CB VAL A 12 4.604 4.084 3.225 1.00 0.00 C ATOM 157 CG1 VAL A 12 3.577 5.156 2.875 1.00 0.00 C ATOM 158 CG2 VAL A 12 5.781 4.121 2.253 1.00 0.00 C ATOM 0 H VAL A 12 3.350 4.654 5.806 1.00 0.00 H new ATOM 0 HA VAL A 12 5.887 3.492 4.877 1.00 0.00 H new ATOM 0 HB VAL A 12 4.120 3.113 3.124 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.271 5.041 1.835 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.707 5.052 3.523 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.018 6.143 3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.412 4.035 1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.317 5.063 2.367 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.455 3.292 2.466 1.00 0.00 H new ATOM 168 N TYR A 13 6.819 5.887 4.709 1.00 0.00 N ATOM 169 CA TYR A 13 7.337 7.222 4.788 1.00 0.00 C ATOM 170 C TYR A 13 8.630 7.265 3.977 1.00 0.00 C ATOM 171 O TYR A 13 9.522 6.457 4.221 1.00 0.00 O ATOM 172 CB TYR A 13 7.623 7.605 6.248 1.00 0.00 C ATOM 173 CG TYR A 13 7.634 9.097 6.505 1.00 0.00 C ATOM 174 CD1 TYR A 13 8.622 9.921 5.986 1.00 0.00 C ATOM 175 CD2 TYR A 13 6.645 9.679 7.282 1.00 0.00 C ATOM 176 CE1 TYR A 13 8.623 11.274 6.232 1.00 0.00 C ATOM 177 CE2 TYR A 13 6.639 11.030 7.531 1.00 0.00 C ATOM 178 CZ TYR A 13 7.628 11.822 7.003 1.00 0.00 C ATOM 179 OH TYR A 13 7.633 13.160 7.258 1.00 0.00 O ATOM 0 H TYR A 13 7.505 5.181 4.443 1.00 0.00 H new ATOM 0 HA TYR A 13 6.609 7.930 4.393 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.871 7.143 6.888 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.588 7.190 6.539 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.405 9.492 5.378 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.865 9.059 7.699 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.401 11.901 5.822 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.860 11.467 8.139 1.00 0.00 H new ATOM 0 HH TYR A 13 6.861 13.389 7.817 1.00 0.00 H new ATOM 189 N PRO A 14 8.751 8.155 2.981 1.00 0.00 N ATOM 190 CA PRO A 14 7.702 9.090 2.571 1.00 0.00 C ATOM 191 C PRO A 14 6.739 8.444 1.565 1.00 0.00 C ATOM 192 O PRO A 14 6.996 7.345 1.049 1.00 0.00 O ATOM 193 CB PRO A 14 8.491 10.226 1.882 1.00 0.00 C ATOM 194 CG PRO A 14 9.935 9.808 1.919 1.00 0.00 C ATOM 195 CD PRO A 14 9.947 8.335 2.174 1.00 0.00 C ATOM 0 HA PRO A 14 7.089 9.421 3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.152 10.370 0.856 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.345 11.173 2.401 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.430 10.042 0.977 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.473 10.341 2.703 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.904 7.761 1.248 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.847 8.020 2.703 1.00 0.00 H new ATOM 203 N CYS A 15 5.655 9.110 1.288 1.00 0.00 N ATOM 204 CA CYS A 15 4.667 8.608 0.359 1.00 0.00 C ATOM 205 C CYS A 15 5.076 8.735 -1.104 1.00 0.00 C ATOM 206 O CYS A 15 4.951 9.796 -1.729 1.00 0.00 O ATOM 207 CB CYS A 15 3.280 9.219 0.596 1.00 0.00 C ATOM 208 SG CYS A 15 2.109 9.032 -0.813 1.00 0.00 S ATOM 0 H CYS A 15 5.425 10.016 1.696 1.00 0.00 H new ATOM 0 HA CYS A 15 4.606 7.540 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.840 8.758 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.398 10.280 0.815 1.00 0.00 H new ATOM 213 N LYS A 16 5.632 7.671 -1.598 1.00 0.00 N ATOM 214 CA LYS A 16 5.876 7.463 -3.004 1.00 0.00 C ATOM 215 C LYS A 16 5.258 6.143 -3.327 1.00 0.00 C ATOM 216 O LYS A 16 5.356 5.227 -2.511 1.00 0.00 O ATOM 217 CB LYS A 16 7.382 7.432 -3.381 1.00 0.00 C ATOM 218 CG LYS A 16 8.041 8.790 -3.632 1.00 0.00 C ATOM 219 CD LYS A 16 8.145 9.634 -2.388 1.00 0.00 C ATOM 220 CE LYS A 16 8.733 11.013 -2.691 1.00 0.00 C ATOM 221 NZ LYS A 16 10.070 10.940 -3.332 1.00 0.00 N ATOM 0 H LYS A 16 5.942 6.892 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 16 5.453 8.294 -3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.926 6.929 -2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.499 6.823 -4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.039 8.633 -4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.468 9.332 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.157 9.749 -1.942 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.769 9.125 -1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.051 11.558 -3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.810 11.582 -1.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.486 11.892 -3.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.689 10.317 -2.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.973 10.560 -4.295 1.00 0.00 H new ATOM 235 N GLU A 17 4.613 6.034 -4.469 1.00 0.00 N ATOM 236 CA GLU A 17 3.954 4.782 -4.868 1.00 0.00 C ATOM 237 C GLU A 17 4.896 3.613 -4.856 1.00 0.00 C ATOM 238 O GLU A 17 4.570 2.563 -4.320 1.00 0.00 O ATOM 239 CB GLU A 17 3.289 4.869 -6.226 1.00 0.00 C ATOM 240 CG GLU A 17 2.027 5.672 -6.243 1.00 0.00 C ATOM 241 CD GLU A 17 1.287 5.503 -7.535 1.00 0.00 C ATOM 242 OE1 GLU A 17 0.776 4.399 -7.789 1.00 0.00 O ATOM 243 OE2 GLU A 17 1.181 6.476 -8.318 1.00 0.00 O ATOM 0 H GLU A 17 4.524 6.791 -5.147 1.00 0.00 H new ATOM 0 HA GLU A 17 3.180 4.623 -4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.993 5.305 -6.935 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.069 3.860 -6.575 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.389 5.366 -5.414 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.263 6.726 -6.092 1.00 0.00 H new ATOM 250 N LYS A 18 6.067 3.810 -5.414 1.00 0.00 N ATOM 251 CA LYS A 18 7.069 2.763 -5.469 1.00 0.00 C ATOM 252 C LYS A 18 7.484 2.310 -4.056 1.00 0.00 C ATOM 253 O LYS A 18 7.613 1.119 -3.795 1.00 0.00 O ATOM 254 CB LYS A 18 8.268 3.195 -6.320 1.00 0.00 C ATOM 255 CG LYS A 18 8.983 4.421 -5.812 1.00 0.00 C ATOM 256 CD LYS A 18 10.025 4.921 -6.793 1.00 0.00 C ATOM 257 CE LYS A 18 11.157 3.925 -7.047 1.00 0.00 C ATOM 258 NZ LYS A 18 11.942 3.628 -5.831 1.00 0.00 N ATOM 0 H LYS A 18 6.354 4.691 -5.840 1.00 0.00 H new ATOM 0 HA LYS A 18 6.628 1.895 -5.958 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.978 2.370 -6.370 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.926 3.384 -7.338 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.257 5.211 -5.622 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.462 4.192 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.538 5.153 -7.740 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.449 5.852 -6.416 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.738 2.998 -7.439 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.821 4.324 -7.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.736 3.002 -6.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.311 4.514 -5.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.333 3.159 -5.131 1.00 0.00 H new ATOM 272 N ALA A 19 7.604 3.263 -3.137 1.00 0.00 N ATOM 273 CA ALA A 19 7.972 2.976 -1.749 1.00 0.00 C ATOM 274 C ALA A 19 6.809 2.302 -1.028 1.00 0.00 C ATOM 275 O ALA A 19 6.995 1.341 -0.273 1.00 0.00 O ATOM 276 CB ALA A 19 8.362 4.263 -1.030 1.00 0.00 C ATOM 0 H ALA A 19 7.450 4.253 -3.329 1.00 0.00 H new ATOM 0 HA ALA A 19 8.828 2.301 -1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.633 4.036 0.001 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.212 4.720 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.520 4.955 -1.039 1.00 0.00 H new ATOM 282 N CYS A 20 5.618 2.805 -1.292 1.00 0.00 N ATOM 283 CA CYS A 20 4.382 2.292 -0.728 1.00 0.00 C ATOM 284 C CYS A 20 4.189 0.839 -1.145 1.00 0.00 C ATOM 285 O CYS A 20 3.976 -0.036 -0.311 1.00 0.00 O ATOM 286 CB CYS A 20 3.204 3.168 -1.196 1.00 0.00 C ATOM 287 SG CYS A 20 1.568 2.639 -0.631 1.00 0.00 S ATOM 0 H CYS A 20 5.479 3.598 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 20 4.427 2.328 0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.375 4.189 -0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.203 3.193 -2.286 1.00 0.00 H new ATOM 292 N LYS A 21 4.346 0.585 -2.433 1.00 0.00 N ATOM 293 CA LYS A 21 4.243 -0.745 -2.991 1.00 0.00 C ATOM 294 C LYS A 21 5.291 -1.659 -2.349 1.00 0.00 C ATOM 295 O LYS A 21 4.992 -2.790 -1.989 1.00 0.00 O ATOM 296 CB LYS A 21 4.445 -0.672 -4.503 1.00 0.00 C ATOM 297 CG LYS A 21 4.280 -1.980 -5.251 1.00 0.00 C ATOM 298 CD LYS A 21 4.495 -1.752 -6.732 1.00 0.00 C ATOM 299 CE LYS A 21 4.329 -3.019 -7.542 1.00 0.00 C ATOM 300 NZ LYS A 21 4.551 -2.763 -8.977 1.00 0.00 N ATOM 0 H LYS A 21 4.551 1.306 -3.125 1.00 0.00 H new ATOM 0 HA LYS A 21 3.255 -1.158 -2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.738 0.051 -4.911 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.445 -0.286 -4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.994 -2.715 -4.879 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.284 -2.386 -5.077 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.788 -1.002 -7.087 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.495 -1.350 -6.893 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.032 -3.774 -7.191 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.327 -3.422 -7.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.431 -3.648 -9.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.863 -2.060 -9.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.515 -2.401 -9.120 1.00 0.00 H new ATOM 314 N SER A 22 6.497 -1.128 -2.170 1.00 0.00 N ATOM 315 CA SER A 22 7.592 -1.860 -1.554 1.00 0.00 C ATOM 316 C SER A 22 7.241 -2.308 -0.125 1.00 0.00 C ATOM 317 O SER A 22 7.283 -3.501 0.176 1.00 0.00 O ATOM 318 CB SER A 22 8.865 -1.010 -1.546 1.00 0.00 C ATOM 319 OG SER A 22 9.272 -0.677 -2.872 1.00 0.00 O ATOM 0 H SER A 22 6.740 -0.177 -2.449 1.00 0.00 H new ATOM 0 HA SER A 22 7.767 -2.756 -2.150 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.692 -0.097 -0.976 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.665 -1.553 -1.043 1.00 0.00 H new ATOM 0 HG SER A 22 8.531 -0.241 -3.342 1.00 0.00 H new ATOM 325 N VAL A 23 6.848 -1.360 0.734 1.00 0.00 N ATOM 326 CA VAL A 23 6.531 -1.691 2.121 1.00 0.00 C ATOM 327 C VAL A 23 5.293 -2.591 2.189 1.00 0.00 C ATOM 328 O VAL A 23 5.238 -3.534 2.995 1.00 0.00 O ATOM 329 CB VAL A 23 6.386 -0.427 3.038 1.00 0.00 C ATOM 330 CG1 VAL A 23 5.204 0.445 2.654 1.00 0.00 C ATOM 331 CG2 VAL A 23 6.325 -0.810 4.511 1.00 0.00 C ATOM 0 H VAL A 23 6.744 -0.374 0.495 1.00 0.00 H new ATOM 0 HA VAL A 23 7.381 -2.245 2.520 1.00 0.00 H new ATOM 0 HB VAL A 23 7.284 0.170 2.878 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.153 1.304 3.323 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.325 0.791 1.627 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.284 -0.133 2.736 1.00 0.00 H new ATOM 0 HG21 VAL A 23 6.225 0.090 5.117 1.00 0.00 H new ATOM 0 HG22 VAL A 23 5.467 -1.461 4.683 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.239 -1.334 4.789 1.00 0.00 H new ATOM 341 N CYS A 24 4.336 -2.345 1.299 1.00 0.00 N ATOM 342 CA CYS A 24 3.169 -3.180 1.200 1.00 0.00 C ATOM 343 C CYS A 24 3.530 -4.615 0.897 1.00 0.00 C ATOM 344 O CYS A 24 2.958 -5.505 1.482 1.00 0.00 O ATOM 345 CB CYS A 24 2.155 -2.647 0.191 1.00 0.00 C ATOM 346 SG CYS A 24 1.120 -1.295 0.818 1.00 0.00 S ATOM 0 H CYS A 24 4.357 -1.568 0.639 1.00 0.00 H new ATOM 0 HA CYS A 24 2.692 -3.155 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.688 -2.301 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.510 -3.466 -0.126 1.00 0.00 H new ATOM 351 N LYS A 25 4.526 -4.834 0.026 1.00 0.00 N ATOM 352 CA LYS A 25 4.955 -6.193 -0.308 1.00 0.00 C ATOM 353 C LYS A 25 5.725 -6.819 0.839 1.00 0.00 C ATOM 354 O LYS A 25 5.738 -8.040 0.995 1.00 0.00 O ATOM 355 CB LYS A 25 5.785 -6.239 -1.594 1.00 0.00 C ATOM 356 CG LYS A 25 5.036 -5.762 -2.829 1.00 0.00 C ATOM 357 CD LYS A 25 5.867 -5.899 -4.100 1.00 0.00 C ATOM 358 CE LYS A 25 6.091 -7.361 -4.488 1.00 0.00 C ATOM 359 NZ LYS A 25 4.821 -8.052 -4.851 1.00 0.00 N ATOM 0 H LYS A 25 5.042 -4.096 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 25 4.049 -6.774 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.676 -5.625 -1.462 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.124 -7.262 -1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.115 -6.335 -2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.749 -4.719 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.366 -5.380 -4.917 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.831 -5.411 -3.956 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.782 -7.409 -5.330 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.563 -7.886 -3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.563 -8.722 -4.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.063 -7.349 -4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.950 -8.568 -5.745 1.00 0.00 H new ATOM 373 N GLU A 26 6.368 -5.984 1.641 1.00 0.00 N ATOM 374 CA GLU A 26 7.082 -6.458 2.812 1.00 0.00 C ATOM 375 C GLU A 26 6.109 -6.992 3.835 1.00 0.00 C ATOM 376 O GLU A 26 6.384 -7.977 4.526 1.00 0.00 O ATOM 377 CB GLU A 26 7.957 -5.366 3.423 1.00 0.00 C ATOM 378 CG GLU A 26 9.076 -4.913 2.513 1.00 0.00 C ATOM 379 CD GLU A 26 9.883 -6.078 2.014 1.00 0.00 C ATOM 380 OE1 GLU A 26 9.739 -6.451 0.838 1.00 0.00 O ATOM 381 OE2 GLU A 26 10.646 -6.680 2.802 1.00 0.00 O ATOM 0 H GLU A 26 6.409 -4.975 1.500 1.00 0.00 H new ATOM 0 HA GLU A 26 7.743 -7.265 2.494 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.333 -4.508 3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.384 -5.733 4.356 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.660 -4.367 1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.726 -4.222 3.049 1.00 0.00 H new ATOM 388 N HIS A 27 4.985 -6.341 3.948 1.00 0.00 N ATOM 389 CA HIS A 27 3.935 -6.827 4.817 1.00 0.00 C ATOM 390 C HIS A 27 3.205 -7.976 4.138 1.00 0.00 C ATOM 391 O HIS A 27 3.227 -9.114 4.610 1.00 0.00 O ATOM 392 CB HIS A 27 2.938 -5.714 5.181 1.00 0.00 C ATOM 393 CG HIS A 27 3.475 -4.642 6.081 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.355 -3.648 5.831 1.00 0.00 N flip ATOM 395 CD2 HIS A 27 3.081 -4.475 7.384 1.00 0.00 C flip ATOM 396 CE1 HIS A 27 4.506 -2.868 6.973 1.00 0.00 C flip ATOM 397 NE2 HIS A 27 3.712 -3.409 7.878 1.00 0.00 N flip ATOM 0 H HIS A 27 4.767 -5.476 3.454 1.00 0.00 H new ATOM 0 HA HIS A 27 4.395 -7.174 5.742 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.585 -5.249 4.260 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.071 -6.168 5.661 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.834 -3.494 4.944 1.00 0.00 H new ATOM 0 HD2 HIS A 27 2.380 -5.099 7.918 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.140 -2.002 7.094 1.00 0.00 H new ATOM 405 N TYR A 28 2.633 -7.681 2.994 1.00 0.00 N ATOM 406 CA TYR A 28 1.825 -8.606 2.246 1.00 0.00 C ATOM 407 C TYR A 28 2.470 -8.795 0.879 1.00 0.00 C ATOM 408 O TYR A 28 2.409 -7.903 0.035 1.00 0.00 O ATOM 409 CB TYR A 28 0.417 -8.021 2.067 1.00 0.00 C ATOM 410 CG TYR A 28 -0.160 -7.397 3.322 1.00 0.00 C ATOM 411 CD1 TYR A 28 -0.197 -6.013 3.480 1.00 0.00 C ATOM 412 CD2 TYR A 28 -0.634 -8.181 4.354 1.00 0.00 C ATOM 413 CE1 TYR A 28 -0.689 -5.442 4.634 1.00 0.00 C ATOM 414 CE2 TYR A 28 -1.131 -7.619 5.503 1.00 0.00 C ATOM 415 CZ TYR A 28 -1.157 -6.256 5.642 1.00 0.00 C ATOM 416 OH TYR A 28 -1.639 -5.711 6.797 1.00 0.00 O ATOM 0 H TYR A 28 2.721 -6.767 2.550 1.00 0.00 H new ATOM 0 HA TYR A 28 1.753 -9.560 2.769 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.446 -7.267 1.280 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.252 -8.811 1.727 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.166 -5.378 2.686 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.613 -9.256 4.256 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.707 -4.368 4.747 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.501 -8.250 6.297 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.452 -4.749 6.808 1.00 0.00 H new ATOM 426 N HIS A 29 3.086 -9.937 0.666 1.00 0.00 N ATOM 427 CA HIS A 29 3.860 -10.208 -0.565 1.00 0.00 C ATOM 428 C HIS A 29 3.043 -10.037 -1.847 1.00 0.00 C ATOM 429 O HIS A 29 3.570 -9.599 -2.873 1.00 0.00 O ATOM 430 CB HIS A 29 4.515 -11.600 -0.530 1.00 0.00 C ATOM 431 CG HIS A 29 5.485 -11.804 0.605 1.00 0.00 C ATOM 432 ND1 HIS A 29 6.171 -10.784 1.233 1.00 0.00 N ATOM 433 CD2 HIS A 29 5.854 -12.943 1.241 1.00 0.00 C ATOM 434 CE1 HIS A 29 6.913 -11.310 2.201 1.00 0.00 C ATOM 435 NE2 HIS A 29 6.763 -12.626 2.256 1.00 0.00 N ATOM 0 H HIS A 29 3.076 -10.713 1.328 1.00 0.00 H new ATOM 0 HA HIS A 29 4.644 -9.451 -0.586 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.732 -12.355 -0.462 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.037 -11.766 -1.472 1.00 0.00 H new ATOM 0 HD1 HIS A 29 6.117 -9.794 0.994 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.503 -13.936 1.002 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.554 -10.740 2.857 1.00 0.00 H new ATOM 443 N HIS A 30 1.758 -10.312 -1.773 1.00 0.00 N ATOM 444 CA HIS A 30 0.881 -10.228 -2.943 1.00 0.00 C ATOM 445 C HIS A 30 0.455 -8.810 -3.272 1.00 0.00 C ATOM 446 O HIS A 30 -0.364 -8.603 -4.174 1.00 0.00 O ATOM 447 CB HIS A 30 -0.350 -11.125 -2.797 1.00 0.00 C ATOM 448 CG HIS A 30 -0.068 -12.578 -2.979 1.00 0.00 C ATOM 449 ND1 HIS A 30 -0.506 -13.302 -4.062 1.00 0.00 N ATOM 450 CD2 HIS A 30 0.618 -13.447 -2.200 1.00 0.00 C ATOM 451 CE1 HIS A 30 -0.087 -14.557 -3.927 1.00 0.00 C ATOM 452 NE2 HIS A 30 0.607 -14.703 -2.802 1.00 0.00 N ATOM 0 H HIS A 30 1.287 -10.598 -0.915 1.00 0.00 H new ATOM 0 HA HIS A 30 1.481 -10.587 -3.779 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.784 -10.971 -1.809 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.100 -10.817 -3.526 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.059 -12.938 -4.838 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.097 -13.205 -1.263 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.283 -15.349 -4.634 1.00 0.00 H new ATOM 460 N ALA A 31 0.989 -7.835 -2.550 1.00 0.00 N ATOM 461 CA ALA A 31 0.686 -6.452 -2.827 1.00 0.00 C ATOM 462 C ALA A 31 1.247 -6.060 -4.175 1.00 0.00 C ATOM 463 O ALA A 31 2.425 -6.290 -4.474 1.00 0.00 O ATOM 464 CB ALA A 31 1.214 -5.541 -1.743 1.00 0.00 C ATOM 0 H ALA A 31 1.632 -7.983 -1.772 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.398 -6.340 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.968 -4.507 -1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.759 -5.809 -0.789 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.296 -5.649 -1.672 1.00 0.00 H new ATOM 470 N CYS A 32 0.407 -5.525 -4.990 1.00 0.00 N ATOM 471 CA CYS A 32 0.778 -5.124 -6.318 1.00 0.00 C ATOM 472 C CYS A 32 0.463 -3.658 -6.552 1.00 0.00 C ATOM 473 O CYS A 32 0.898 -3.058 -7.545 1.00 0.00 O ATOM 474 CB CYS A 32 0.053 -6.011 -7.310 1.00 0.00 C ATOM 475 SG CYS A 32 -1.707 -6.236 -6.907 1.00 0.00 S ATOM 0 H CYS A 32 -0.570 -5.348 -4.759 1.00 0.00 H new ATOM 0 HA CYS A 32 1.854 -5.240 -6.450 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.140 -5.579 -8.307 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.540 -6.985 -7.342 1.00 0.00 H new ATOM 480 N LYS A 33 -0.277 -3.074 -5.640 1.00 0.00 N ATOM 481 CA LYS A 33 -0.632 -1.684 -5.739 1.00 0.00 C ATOM 482 C LYS A 33 -0.757 -1.087 -4.354 1.00 0.00 C ATOM 483 O LYS A 33 -1.493 -1.594 -3.521 1.00 0.00 O ATOM 484 CB LYS A 33 -1.945 -1.529 -6.529 1.00 0.00 C ATOM 485 CG LYS A 33 -2.486 -0.109 -6.626 1.00 0.00 C ATOM 486 CD LYS A 33 -1.589 0.795 -7.453 1.00 0.00 C ATOM 487 CE LYS A 33 -2.175 2.189 -7.540 1.00 0.00 C ATOM 488 NZ LYS A 33 -1.397 3.086 -8.417 1.00 0.00 N ATOM 0 H LYS A 33 -0.646 -3.547 -4.815 1.00 0.00 H new ATOM 0 HA LYS A 33 0.151 -1.148 -6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.789 -1.910 -7.538 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.705 -2.158 -6.065 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.482 -0.132 -7.068 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.592 0.306 -5.624 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.596 0.839 -7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.470 0.381 -8.454 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.198 2.125 -7.910 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.224 2.620 -6.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.032 3.789 -8.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.669 3.574 -7.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.941 2.528 -9.167 1.00 0.00 H new ATOM 502 N GLY A 34 -0.019 -0.053 -4.113 1.00 0.00 N ATOM 503 CA GLY A 34 -0.094 0.632 -2.863 1.00 0.00 C ATOM 504 C GLY A 34 -0.724 1.981 -3.062 1.00 0.00 C ATOM 505 O GLY A 34 -0.415 2.671 -4.046 1.00 0.00 O ATOM 0 H GLY A 34 0.651 0.340 -4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.679 0.048 -2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.904 0.745 -2.439 1.00 0.00 H new ATOM 509 N GLU A 35 -1.626 2.339 -2.188 1.00 0.00 N ATOM 510 CA GLU A 35 -2.308 3.606 -2.270 1.00 0.00 C ATOM 511 C GLU A 35 -2.091 4.387 -0.977 1.00 0.00 C ATOM 512 O GLU A 35 -2.335 3.866 0.116 1.00 0.00 O ATOM 513 CB GLU A 35 -3.794 3.351 -2.487 1.00 0.00 C ATOM 514 CG GLU A 35 -4.642 4.584 -2.726 1.00 0.00 C ATOM 515 CD GLU A 35 -4.337 5.254 -4.036 1.00 0.00 C ATOM 516 OE1 GLU A 35 -4.874 4.816 -5.077 1.00 0.00 O ATOM 517 OE2 GLU A 35 -3.585 6.244 -4.053 1.00 0.00 O ATOM 0 H GLU A 35 -1.910 1.761 -1.397 1.00 0.00 H new ATOM 0 HA GLU A 35 -1.915 4.190 -3.102 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.909 2.682 -3.340 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -4.185 2.826 -1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.696 4.305 -2.702 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.481 5.293 -1.914 1.00 0.00 H new ATOM 524 N CYS A 36 -1.631 5.610 -1.102 1.00 0.00 N ATOM 525 CA CYS A 36 -1.402 6.468 0.044 1.00 0.00 C ATOM 526 C CYS A 36 -2.699 7.031 0.593 1.00 0.00 C ATOM 527 O CYS A 36 -3.409 7.789 -0.089 1.00 0.00 O ATOM 528 CB CYS A 36 -0.478 7.629 -0.305 1.00 0.00 C ATOM 529 SG CYS A 36 1.262 7.202 -0.619 1.00 0.00 S ATOM 0 H CYS A 36 -1.404 6.041 -1.998 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.932 5.843 0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.874 8.128 -1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.512 8.351 0.511 1.00 0.00 H new ATOM 534 N GLU A 37 -3.006 6.671 1.799 1.00 0.00 N ATOM 535 CA GLU A 37 -4.148 7.187 2.475 1.00 0.00 C ATOM 536 C GLU A 37 -3.681 8.091 3.587 1.00 0.00 C ATOM 537 O GLU A 37 -3.234 7.621 4.639 1.00 0.00 O ATOM 538 CB GLU A 37 -4.993 6.061 3.060 1.00 0.00 C ATOM 539 CG GLU A 37 -5.547 5.095 2.038 1.00 0.00 C ATOM 540 CD GLU A 37 -6.536 5.727 1.099 1.00 0.00 C ATOM 541 OE1 GLU A 37 -7.526 6.330 1.576 1.00 0.00 O ATOM 542 OE2 GLU A 37 -6.409 5.558 -0.126 1.00 0.00 O ATOM 0 H GLU A 37 -2.463 6.003 2.346 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.762 7.739 1.763 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.388 5.505 3.776 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.823 6.498 3.615 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.723 4.677 1.460 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.027 4.265 2.556 1.00 0.00 H new ATOM 549 N TYR A 38 -3.694 9.366 3.337 1.00 0.00 N ATOM 550 CA TYR A 38 -3.379 10.322 4.359 1.00 0.00 C ATOM 551 C TYR A 38 -4.588 10.464 5.218 1.00 0.00 C ATOM 552 O TYR A 38 -5.579 11.075 4.810 1.00 0.00 O ATOM 553 CB TYR A 38 -2.974 11.671 3.770 1.00 0.00 C ATOM 554 CG TYR A 38 -1.574 11.721 3.221 1.00 0.00 C ATOM 555 CD1 TYR A 38 -0.521 12.107 4.037 1.00 0.00 C ATOM 556 CD2 TYR A 38 -1.296 11.403 1.899 1.00 0.00 C ATOM 557 CE1 TYR A 38 0.762 12.180 3.560 1.00 0.00 C ATOM 558 CE2 TYR A 38 -0.008 11.469 1.412 1.00 0.00 C ATOM 559 CZ TYR A 38 1.017 11.860 2.251 1.00 0.00 C ATOM 560 OH TYR A 38 2.291 11.952 1.774 1.00 0.00 O ATOM 0 H TYR A 38 -3.921 9.771 2.429 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.525 9.974 4.941 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.672 11.929 2.973 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.075 12.434 4.542 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.716 12.355 5.070 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.099 11.100 1.243 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.567 12.488 4.211 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.198 11.217 0.382 1.00 0.00 H new ATOM 0 HH TYR A 38 2.926 11.781 2.501 1.00 0.00 H new ATOM 570 N HIS A 39 -4.551 9.859 6.360 1.00 0.00 N ATOM 571 CA HIS A 39 -5.699 9.832 7.202 1.00 0.00 C ATOM 572 C HIS A 39 -5.425 10.629 8.453 1.00 0.00 C ATOM 573 O HIS A 39 -4.913 10.099 9.449 1.00 0.00 O ATOM 574 CB HIS A 39 -6.072 8.367 7.526 1.00 0.00 C ATOM 575 CG HIS A 39 -7.406 8.173 8.193 1.00 0.00 C ATOM 576 ND1 HIS A 39 -8.536 7.755 7.527 1.00 0.00 N ATOM 577 CD2 HIS A 39 -7.771 8.304 9.493 1.00 0.00 C ATOM 578 CE1 HIS A 39 -9.524 7.647 8.411 1.00 0.00 C ATOM 579 NE2 HIS A 39 -9.114 7.969 9.624 1.00 0.00 N ATOM 0 H HIS A 39 -3.734 9.375 6.732 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.548 10.287 6.693 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.062 7.794 6.599 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.299 7.947 8.169 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -7.122 8.618 10.297 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -10.530 7.337 8.168 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -9.668 7.971 10.480 1.00 0.00 H new ATOM 587 N GLY A 40 -5.720 11.903 8.384 1.00 0.00 N ATOM 588 CA GLY A 40 -5.537 12.780 9.509 1.00 0.00 C ATOM 589 C GLY A 40 -4.081 13.094 9.804 1.00 0.00 C ATOM 590 O GLY A 40 -3.554 14.109 9.354 1.00 0.00 O ATOM 0 H GLY A 40 -6.092 12.358 7.550 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.071 13.712 9.323 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.988 12.325 10.391 1.00 0.00 H new ATOM 594 N ARG A 41 -3.420 12.199 10.501 1.00 0.00 N ATOM 595 CA ARG A 41 -2.068 12.428 10.970 1.00 0.00 C ATOM 596 C ARG A 41 -1.026 12.077 9.919 1.00 0.00 C ATOM 597 O ARG A 41 -0.359 12.956 9.369 1.00 0.00 O ATOM 598 CB ARG A 41 -1.781 11.609 12.225 1.00 0.00 C ATOM 599 CG ARG A 41 -2.653 11.904 13.422 1.00 0.00 C ATOM 600 CD ARG A 41 -2.254 10.993 14.562 1.00 0.00 C ATOM 601 NE ARG A 41 -3.001 11.233 15.797 1.00 0.00 N ATOM 602 CZ ARG A 41 -2.619 10.773 16.999 1.00 0.00 C ATOM 603 NH1 ARG A 41 -1.515 10.028 17.110 1.00 0.00 N ATOM 604 NH2 ARG A 41 -3.343 11.041 18.074 1.00 0.00 N ATOM 0 H ARG A 41 -3.803 11.290 10.760 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.999 13.493 11.191 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.884 10.553 11.977 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.741 11.770 12.510 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.544 12.947 13.719 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.702 11.752 13.169 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.400 9.957 14.255 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.190 11.120 14.761 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.860 11.780 15.742 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.962 9.809 16.281 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.225 9.679 18.023 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.193 11.598 17.990 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.051 10.690 18.986 1.00 0.00 H new ATOM 618 N GLU A 42 -0.908 10.808 9.631 1.00 0.00 N ATOM 619 CA GLU A 42 0.141 10.323 8.783 1.00 0.00 C ATOM 620 C GLU A 42 -0.467 9.457 7.668 1.00 0.00 C ATOM 621 O GLU A 42 -1.702 9.307 7.587 1.00 0.00 O ATOM 622 CB GLU A 42 1.158 9.572 9.682 1.00 0.00 C ATOM 623 CG GLU A 42 2.491 9.183 9.049 1.00 0.00 C ATOM 624 CD GLU A 42 3.485 8.734 10.095 1.00 0.00 C ATOM 625 OE1 GLU A 42 3.266 7.689 10.733 1.00 0.00 O ATOM 626 OE2 GLU A 42 4.492 9.436 10.322 1.00 0.00 O ATOM 0 H GLU A 42 -1.537 10.084 9.979 1.00 0.00 H new ATOM 0 HA GLU A 42 0.676 11.127 8.278 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.366 10.196 10.552 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.680 8.664 10.048 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.333 8.382 8.327 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.897 10.032 8.499 1.00 0.00 H new ATOM 633 N VAL A 43 0.362 8.921 6.813 1.00 0.00 N ATOM 634 CA VAL A 43 -0.094 8.185 5.673 1.00 0.00 C ATOM 635 C VAL A 43 -0.050 6.669 5.895 1.00 0.00 C ATOM 636 O VAL A 43 0.973 6.096 6.286 1.00 0.00 O ATOM 637 CB VAL A 43 0.678 8.594 4.377 1.00 0.00 C ATOM 638 CG1 VAL A 43 2.176 8.394 4.520 1.00 0.00 C ATOM 639 CG2 VAL A 43 0.157 7.847 3.167 1.00 0.00 C ATOM 0 H VAL A 43 1.377 8.985 6.891 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.142 8.451 5.533 1.00 0.00 H new ATOM 0 HB VAL A 43 0.499 9.659 4.228 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.673 8.691 3.596 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.547 9.004 5.344 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.385 7.344 4.723 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.715 8.154 2.282 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.281 6.775 3.320 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.900 8.074 3.027 1.00 0.00 H new ATOM 649 N HIS A 44 -1.174 6.054 5.670 1.00 0.00 N ATOM 650 CA HIS A 44 -1.317 4.625 5.738 1.00 0.00 C ATOM 651 C HIS A 44 -1.455 4.150 4.318 1.00 0.00 C ATOM 652 O HIS A 44 -2.173 4.755 3.542 1.00 0.00 O ATOM 653 CB HIS A 44 -2.594 4.218 6.524 1.00 0.00 C ATOM 654 CG HIS A 44 -2.629 4.612 7.982 1.00 0.00 C ATOM 655 ND1 HIS A 44 -3.113 3.798 8.992 1.00 0.00 N ATOM 656 CD2 HIS A 44 -2.284 5.776 8.584 1.00 0.00 C ATOM 657 CE1 HIS A 44 -3.051 4.477 10.143 1.00 0.00 C ATOM 658 NE2 HIS A 44 -2.553 5.690 9.948 1.00 0.00 N ATOM 0 H HIS A 44 -2.037 6.541 5.429 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.460 4.187 6.249 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.458 4.660 6.028 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.708 3.136 6.458 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -3.458 2.845 8.878 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.865 6.637 8.084 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.364 4.089 11.101 1.00 0.00 H new ATOM 666 N CYS A 45 -0.758 3.152 3.955 1.00 0.00 N ATOM 667 CA CYS A 45 -0.898 2.610 2.637 1.00 0.00 C ATOM 668 C CYS A 45 -1.903 1.517 2.606 1.00 0.00 C ATOM 669 O CYS A 45 -1.855 0.596 3.418 1.00 0.00 O ATOM 670 CB CYS A 45 0.421 2.107 2.070 1.00 0.00 C ATOM 671 SG CYS A 45 1.413 3.369 1.247 1.00 0.00 S ATOM 0 H CYS A 45 -0.074 2.678 4.545 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.242 3.431 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.008 1.673 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.215 1.306 1.361 1.00 0.00 H new ATOM 676 N HIS A 46 -2.846 1.643 1.724 1.00 0.00 N ATOM 677 CA HIS A 46 -3.752 0.584 1.467 1.00 0.00 C ATOM 678 C HIS A 46 -3.139 -0.285 0.429 1.00 0.00 C ATOM 679 O HIS A 46 -2.901 0.144 -0.710 1.00 0.00 O ATOM 680 CB HIS A 46 -5.139 1.068 1.056 1.00 0.00 C ATOM 681 CG HIS A 46 -5.993 1.506 2.209 1.00 0.00 C ATOM 682 ND1 HIS A 46 -7.157 2.222 2.071 1.00 0.00 N ATOM 683 CD2 HIS A 46 -5.866 1.257 3.538 1.00 0.00 C ATOM 684 CE1 HIS A 46 -7.699 2.385 3.280 1.00 0.00 C ATOM 685 NE2 HIS A 46 -6.951 1.811 4.214 1.00 0.00 N ATOM 0 H HIS A 46 -3.003 2.483 1.167 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.919 0.023 2.387 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.032 1.899 0.359 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.650 0.267 0.521 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.053 0.715 3.998 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.622 2.913 3.472 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.133 1.782 5.217 1.00 0.00 H new ATOM 693 N CYS A 47 -2.816 -1.457 0.834 1.00 0.00 N ATOM 694 CA CYS A 47 -2.139 -2.378 0.003 1.00 0.00 C ATOM 695 C CYS A 47 -3.135 -3.230 -0.746 1.00 0.00 C ATOM 696 O CYS A 47 -3.847 -4.047 -0.148 1.00 0.00 O ATOM 697 CB CYS A 47 -1.236 -3.243 0.868 1.00 0.00 C ATOM 698 SG CYS A 47 -0.196 -2.273 2.019 1.00 0.00 S ATOM 0 H CYS A 47 -3.019 -1.809 1.770 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.534 -1.844 -0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.850 -3.938 1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.592 -3.842 0.224 1.00 0.00 H new ATOM 703 N TYR A 48 -3.221 -3.008 -2.022 1.00 0.00 N ATOM 704 CA TYR A 48 -4.066 -3.780 -2.881 1.00 0.00 C ATOM 705 C TYR A 48 -3.260 -4.944 -3.380 1.00 0.00 C ATOM 706 O TYR A 48 -2.059 -4.790 -3.708 1.00 0.00 O ATOM 707 CB TYR A 48 -4.542 -2.960 -4.072 1.00 0.00 C ATOM 708 CG TYR A 48 -5.444 -1.795 -3.752 1.00 0.00 C ATOM 709 CD1 TYR A 48 -6.800 -1.981 -3.597 1.00 0.00 C ATOM 710 CD2 TYR A 48 -4.949 -0.506 -3.652 1.00 0.00 C ATOM 711 CE1 TYR A 48 -7.644 -0.930 -3.356 1.00 0.00 C ATOM 712 CE2 TYR A 48 -5.790 0.555 -3.399 1.00 0.00 C ATOM 713 CZ TYR A 48 -7.135 0.337 -3.256 1.00 0.00 C ATOM 714 OH TYR A 48 -7.976 1.396 -3.029 1.00 0.00 O ATOM 0 H TYR A 48 -2.699 -2.275 -2.503 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.945 -4.107 -2.326 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.667 -2.582 -4.601 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.068 -3.624 -4.758 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -7.207 -2.979 -3.667 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.890 -0.330 -3.774 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -8.705 -1.100 -3.245 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -5.391 1.555 -3.314 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.534 1.209 -2.245 1.00 0.00 H new ATOM 724 N GLY A 49 -3.865 -6.083 -3.445 1.00 0.00 N ATOM 725 CA GLY A 49 -3.127 -7.233 -3.827 1.00 0.00 C ATOM 726 C GLY A 49 -3.799 -8.090 -4.839 1.00 0.00 C ATOM 727 O GLY A 49 -4.995 -7.924 -5.133 1.00 0.00 O ATOM 0 H GLY A 49 -4.852 -6.239 -3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.162 -6.915 -4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.926 -7.832 -2.939 1.00 0.00 H new ATOM 731 N ASP A 50 -3.029 -9.000 -5.365 1.00 0.00 N ATOM 732 CA ASP A 50 -3.462 -9.919 -6.380 1.00 0.00 C ATOM 733 C ASP A 50 -3.559 -11.318 -5.816 1.00 0.00 C ATOM 734 O ASP A 50 -2.550 -11.916 -5.415 1.00 0.00 O ATOM 735 CB ASP A 50 -2.484 -9.896 -7.552 1.00 0.00 C ATOM 736 CG ASP A 50 -2.830 -10.887 -8.639 1.00 0.00 C ATOM 737 OD1 ASP A 50 -2.182 -11.933 -8.741 1.00 0.00 O ATOM 738 OD2 ASP A 50 -3.766 -10.628 -9.423 1.00 0.00 O ATOM 0 H ASP A 50 -2.055 -9.127 -5.092 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.448 -9.615 -6.731 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -2.462 -8.893 -7.978 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.480 -10.108 -7.183 1.00 0.00 H new