USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -145:sc= 0.0287 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 34:sc= 0.0702 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= -1.3 (180deg=-3.68!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-1.8) USER MOD Single : A 25 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-0.76) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0507 USER MOD Single : A 27 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.0038) USER MOD Single : A 29 ASN : amide:sc= -0.0585 K(o=-0.058,f=-1.5) USER MOD Single : A 36 THR OG1 : rot 46:sc= 0.515 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 27:sc= 1.15 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.639 -29.262 -4.660 1.00 0.00 N ATOM 2 CA GLY A 1 -19.201 -27.909 -4.950 1.00 0.00 C ATOM 3 C GLY A 1 -18.270 -27.360 -3.888 1.00 0.00 C ATOM 4 O GLY A 1 -17.534 -28.112 -3.250 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.736 -29.794 -5.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.939 -29.731 -4.051 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.557 -29.233 -4.173 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.695 -27.893 -5.915 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.072 -27.259 -5.036 1.00 0.00 H new ATOM 8 N SER A 2 -18.301 -26.045 -3.698 1.00 0.00 N ATOM 9 CA SER A 2 -17.449 -25.395 -2.709 1.00 0.00 C ATOM 10 C SER A 2 -18.015 -24.033 -2.316 1.00 0.00 C ATOM 11 O SER A 2 -18.247 -23.176 -3.167 1.00 0.00 O ATOM 12 CB SER A 2 -16.030 -25.231 -3.256 1.00 0.00 C ATOM 13 OG SER A 2 -15.124 -24.878 -2.226 1.00 0.00 O ATOM 0 H SER A 2 -18.907 -25.409 -4.216 1.00 0.00 H new ATOM 0 HA SER A 2 -17.418 -26.027 -1.821 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.708 -26.161 -3.725 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.022 -24.464 -4.030 1.00 0.00 H new ATOM 0 HG SER A 2 -14.224 -24.781 -2.601 1.00 0.00 H new ATOM 19 N SER A 3 -18.234 -23.843 -1.018 1.00 0.00 N ATOM 20 CA SER A 3 -18.776 -22.589 -0.511 1.00 0.00 C ATOM 21 C SER A 3 -17.749 -21.864 0.354 1.00 0.00 C ATOM 22 O SER A 3 -17.000 -22.489 1.103 1.00 0.00 O ATOM 23 CB SER A 3 -20.048 -22.848 0.298 1.00 0.00 C ATOM 24 OG SER A 3 -19.775 -23.646 1.437 1.00 0.00 O ATOM 0 H SER A 3 -18.044 -24.542 -0.300 1.00 0.00 H new ATOM 0 HA SER A 3 -19.019 -21.956 -1.364 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.483 -21.899 0.611 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.787 -23.346 -0.330 1.00 0.00 H new ATOM 0 HG SER A 3 -20.604 -23.796 1.938 1.00 0.00 H new ATOM 30 N GLY A 4 -17.722 -20.539 0.244 1.00 0.00 N ATOM 31 CA GLY A 4 -16.783 -19.749 1.020 1.00 0.00 C ATOM 32 C GLY A 4 -17.477 -18.781 1.957 1.00 0.00 C ATOM 33 O GLY A 4 -18.704 -18.673 1.953 1.00 0.00 O ATOM 0 H GLY A 4 -18.333 -19.999 -0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.144 -20.415 1.599 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.134 -19.193 0.343 1.00 0.00 H new ATOM 37 N SER A 5 -16.692 -18.075 2.764 1.00 0.00 N ATOM 38 CA SER A 5 -17.238 -17.114 3.715 1.00 0.00 C ATOM 39 C SER A 5 -17.158 -15.695 3.160 1.00 0.00 C ATOM 40 O SER A 5 -16.103 -15.255 2.702 1.00 0.00 O ATOM 41 CB SER A 5 -16.488 -17.197 5.045 1.00 0.00 C ATOM 42 OG SER A 5 -15.093 -17.036 4.855 1.00 0.00 O ATOM 0 H SER A 5 -15.675 -18.150 2.778 1.00 0.00 H new ATOM 0 HA SER A 5 -18.286 -17.362 3.882 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.857 -16.427 5.723 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.685 -18.159 5.518 1.00 0.00 H new ATOM 0 HG SER A 5 -14.933 -16.408 4.120 1.00 0.00 H new ATOM 48 N SER A 6 -18.279 -14.983 3.206 1.00 0.00 N ATOM 49 CA SER A 6 -18.338 -13.615 2.705 1.00 0.00 C ATOM 50 C SER A 6 -17.308 -12.735 3.407 1.00 0.00 C ATOM 51 O SER A 6 -16.531 -12.033 2.761 1.00 0.00 O ATOM 52 CB SER A 6 -19.740 -13.036 2.904 1.00 0.00 C ATOM 53 OG SER A 6 -20.673 -13.645 2.028 1.00 0.00 O ATOM 0 H SER A 6 -19.159 -15.331 3.585 1.00 0.00 H new ATOM 0 HA SER A 6 -18.109 -13.634 1.640 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.055 -13.185 3.937 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.721 -11.960 2.729 1.00 0.00 H new ATOM 0 HG SER A 6 -21.561 -13.259 2.176 1.00 0.00 H new ATOM 59 N GLY A 7 -17.309 -12.779 4.736 1.00 0.00 N ATOM 60 CA GLY A 7 -16.371 -11.981 5.505 1.00 0.00 C ATOM 61 C GLY A 7 -16.266 -10.558 4.994 1.00 0.00 C ATOM 62 O GLY A 7 -15.294 -10.200 4.328 1.00 0.00 O ATOM 0 H GLY A 7 -17.942 -13.352 5.294 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.682 -11.967 6.550 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.387 -12.449 5.472 1.00 0.00 H new ATOM 66 N SER A 8 -17.268 -9.743 5.306 1.00 0.00 N ATOM 67 CA SER A 8 -17.287 -8.352 4.870 1.00 0.00 C ATOM 68 C SER A 8 -16.205 -7.545 5.581 1.00 0.00 C ATOM 69 O SER A 8 -16.469 -6.876 6.579 1.00 0.00 O ATOM 70 CB SER A 8 -18.660 -7.730 5.135 1.00 0.00 C ATOM 71 OG SER A 8 -19.640 -8.270 4.265 1.00 0.00 O ATOM 0 H SER A 8 -18.078 -10.022 5.860 1.00 0.00 H new ATOM 0 HA SER A 8 -17.087 -8.331 3.799 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.950 -7.909 6.170 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.606 -6.650 5.001 1.00 0.00 H new ATOM 0 HG SER A 8 -20.509 -7.858 4.455 1.00 0.00 H new ATOM 77 N GLY A 9 -14.985 -7.613 5.057 1.00 0.00 N ATOM 78 CA GLY A 9 -13.880 -6.885 5.654 1.00 0.00 C ATOM 79 C GLY A 9 -12.813 -6.519 4.641 1.00 0.00 C ATOM 80 O GLY A 9 -12.317 -5.393 4.634 1.00 0.00 O ATOM 0 H GLY A 9 -14.742 -8.159 4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.258 -5.977 6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.435 -7.490 6.444 1.00 0.00 H new ATOM 84 N GLU A 10 -12.458 -7.473 3.786 1.00 0.00 N ATOM 85 CA GLU A 10 -11.441 -7.244 2.767 1.00 0.00 C ATOM 86 C GLU A 10 -11.501 -5.809 2.250 1.00 0.00 C ATOM 87 O GLU A 10 -12.578 -5.285 1.963 1.00 0.00 O ATOM 88 CB GLU A 10 -11.621 -8.223 1.605 1.00 0.00 C ATOM 89 CG GLU A 10 -11.570 -9.683 2.026 1.00 0.00 C ATOM 90 CD GLU A 10 -10.306 -10.025 2.790 1.00 0.00 C ATOM 91 OE1 GLU A 10 -10.270 -9.788 4.016 1.00 0.00 O ATOM 92 OE2 GLU A 10 -9.353 -10.532 2.162 1.00 0.00 O ATOM 0 H GLU A 10 -12.859 -8.411 3.779 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.465 -7.408 3.223 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.577 -8.027 1.120 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.844 -8.040 0.863 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.437 -9.909 2.646 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.637 -10.315 1.141 1.00 0.00 H new ATOM 99 N LYS A 11 -10.337 -5.178 2.136 1.00 0.00 N ATOM 100 CA LYS A 11 -10.255 -3.805 1.654 1.00 0.00 C ATOM 101 C LYS A 11 -9.988 -3.770 0.153 1.00 0.00 C ATOM 102 O LYS A 11 -9.265 -4.604 -0.393 1.00 0.00 O ATOM 103 CB LYS A 11 -9.152 -3.047 2.397 1.00 0.00 C ATOM 104 CG LYS A 11 -9.538 -2.641 3.809 1.00 0.00 C ATOM 105 CD LYS A 11 -9.463 -3.818 4.767 1.00 0.00 C ATOM 106 CE LYS A 11 -8.026 -4.134 5.151 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.923 -5.408 5.915 1.00 0.00 N ATOM 0 H LYS A 11 -9.437 -5.596 2.371 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.213 -3.321 1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.259 -3.670 2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.891 -2.154 1.830 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.876 -1.847 4.154 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.550 -2.235 3.808 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.040 -3.595 5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.918 -4.694 4.305 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.416 -4.200 4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.622 -3.318 5.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.928 -5.588 6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.485 -5.336 6.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.284 -6.191 5.334 1.00 0.00 H new ATOM 121 N PRO A 12 -10.583 -2.782 -0.533 1.00 0.00 N ATOM 122 CA PRO A 12 -10.422 -2.614 -1.980 1.00 0.00 C ATOM 123 C PRO A 12 -9.016 -2.162 -2.358 1.00 0.00 C ATOM 124 O PRO A 12 -8.455 -2.616 -3.355 1.00 0.00 O ATOM 125 CB PRO A 12 -11.445 -1.529 -2.327 1.00 0.00 C ATOM 126 CG PRO A 12 -11.624 -0.760 -1.064 1.00 0.00 C ATOM 127 CD PRO A 12 -11.459 -1.753 0.053 1.00 0.00 C ATOM 0 HA PRO A 12 -10.574 -3.549 -2.519 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.085 -0.889 -3.133 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.386 -1.965 -2.662 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.888 0.040 -0.987 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.608 -0.292 -1.028 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.009 -1.296 0.934 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.417 -2.170 0.365 1.00 0.00 H new ATOM 135 N TYR A 13 -8.452 -1.266 -1.556 1.00 0.00 N ATOM 136 CA TYR A 13 -7.112 -0.750 -1.808 1.00 0.00 C ATOM 137 C TYR A 13 -6.136 -1.221 -0.734 1.00 0.00 C ATOM 138 O TYR A 13 -6.498 -1.356 0.435 1.00 0.00 O ATOM 139 CB TYR A 13 -7.132 0.778 -1.860 1.00 0.00 C ATOM 140 CG TYR A 13 -8.313 1.343 -2.616 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.251 1.545 -3.990 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.490 1.676 -1.957 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.328 2.062 -4.684 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.572 2.192 -2.644 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.486 2.383 -4.008 1.00 0.00 C ATOM 146 OH TYR A 13 -11.561 2.898 -4.695 1.00 0.00 O ATOM 0 H TYR A 13 -8.902 -0.882 -0.725 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.778 -1.135 -2.771 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.143 1.168 -0.842 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.211 1.129 -2.326 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.346 1.294 -4.524 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.560 1.529 -0.889 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.263 2.214 -5.751 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.480 2.444 -2.116 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.297 3.069 -4.071 1.00 0.00 H new ATOM 156 N LYS A 14 -4.896 -1.470 -1.140 1.00 0.00 N ATOM 157 CA LYS A 14 -3.864 -1.924 -0.214 1.00 0.00 C ATOM 158 C LYS A 14 -2.476 -1.540 -0.715 1.00 0.00 C ATOM 159 O LYS A 14 -1.971 -2.118 -1.679 1.00 0.00 O ATOM 160 CB LYS A 14 -3.950 -3.441 -0.028 1.00 0.00 C ATOM 161 CG LYS A 14 -2.874 -4.003 0.885 1.00 0.00 C ATOM 162 CD LYS A 14 -1.629 -4.393 0.106 1.00 0.00 C ATOM 163 CE LYS A 14 -0.866 -5.512 0.799 1.00 0.00 C ATOM 164 NZ LYS A 14 0.587 -5.475 0.477 1.00 0.00 N ATOM 0 H LYS A 14 -4.581 -1.365 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.031 -1.436 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.929 -3.694 0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.876 -3.923 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.614 -3.262 1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.262 -4.874 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.911 -4.711 -0.898 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.981 -3.524 -0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.001 -5.430 1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.280 -6.474 0.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.138 -5.694 1.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.797 -6.178 -0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.842 -4.527 0.134 1.00 0.00 H new ATOM 178 N CYS A 15 -1.863 -0.564 -0.056 1.00 0.00 N ATOM 179 CA CYS A 15 -0.532 -0.103 -0.433 1.00 0.00 C ATOM 180 C CYS A 15 0.449 -1.269 -0.497 1.00 0.00 C ATOM 181 O CYS A 15 0.606 -2.017 0.468 1.00 0.00 O ATOM 182 CB CYS A 15 -0.031 0.945 0.563 1.00 0.00 C ATOM 183 SG CYS A 15 1.510 1.774 0.057 1.00 0.00 S ATOM 0 H CYS A 15 -2.267 -0.076 0.743 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.598 0.349 -1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.807 1.698 0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.127 0.466 1.529 1.00 0.00 H new ATOM 188 N SER A 16 1.108 -1.418 -1.642 1.00 0.00 N ATOM 189 CA SER A 16 2.072 -2.495 -1.835 1.00 0.00 C ATOM 190 C SER A 16 3.453 -2.086 -1.330 1.00 0.00 C ATOM 191 O SER A 16 4.251 -2.929 -0.924 1.00 0.00 O ATOM 192 CB SER A 16 2.151 -2.880 -3.313 1.00 0.00 C ATOM 193 OG SER A 16 1.103 -3.767 -3.666 1.00 0.00 O ATOM 0 H SER A 16 0.992 -0.806 -2.450 1.00 0.00 H new ATOM 0 HA SER A 16 1.734 -3.357 -1.260 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.095 -1.983 -3.929 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.113 -3.349 -3.519 1.00 0.00 H new ATOM 0 HG SER A 16 1.175 -3.997 -4.616 1.00 0.00 H new ATOM 199 N GLU A 17 3.725 -0.785 -1.360 1.00 0.00 N ATOM 200 CA GLU A 17 5.009 -0.263 -0.907 1.00 0.00 C ATOM 201 C GLU A 17 5.337 -0.769 0.495 1.00 0.00 C ATOM 202 O GLU A 17 6.420 -1.303 0.736 1.00 0.00 O ATOM 203 CB GLU A 17 4.995 1.267 -0.919 1.00 0.00 C ATOM 204 CG GLU A 17 5.322 1.868 -2.276 1.00 0.00 C ATOM 205 CD GLU A 17 6.809 2.090 -2.472 1.00 0.00 C ATOM 206 OE1 GLU A 17 7.607 1.381 -1.824 1.00 0.00 O ATOM 207 OE2 GLU A 17 7.175 2.974 -3.275 1.00 0.00 O ATOM 0 H GLU A 17 3.074 -0.074 -1.693 1.00 0.00 H new ATOM 0 HA GLU A 17 5.779 -0.617 -1.592 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.011 1.615 -0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.713 1.634 -0.186 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.950 1.209 -3.060 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.799 2.818 -2.384 1.00 0.00 H new ATOM 214 N CYS A 18 4.395 -0.597 1.415 1.00 0.00 N ATOM 215 CA CYS A 18 4.583 -1.034 2.793 1.00 0.00 C ATOM 216 C CYS A 18 3.709 -2.246 3.103 1.00 0.00 C ATOM 217 O CYS A 18 4.139 -3.177 3.783 1.00 0.00 O ATOM 218 CB CYS A 18 4.255 0.106 3.761 1.00 0.00 C ATOM 219 SG CYS A 18 2.637 0.889 3.467 1.00 0.00 S ATOM 0 H CYS A 18 3.493 -0.158 1.231 1.00 0.00 H new ATOM 0 HA CYS A 18 5.628 -1.319 2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.280 -0.279 4.781 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.033 0.866 3.688 1.00 0.00 H new ATOM 224 N GLY A 19 2.479 -2.226 2.599 1.00 0.00 N ATOM 225 CA GLY A 19 1.564 -3.328 2.833 1.00 0.00 C ATOM 226 C GLY A 19 0.443 -2.959 3.784 1.00 0.00 C ATOM 227 O GLY A 19 0.044 -3.763 4.627 1.00 0.00 O ATOM 0 H GLY A 19 2.100 -1.467 2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.139 -3.651 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.117 -4.175 3.239 1.00 0.00 H new ATOM 231 N LYS A 20 -0.067 -1.739 3.651 1.00 0.00 N ATOM 232 CA LYS A 20 -1.149 -1.264 4.505 1.00 0.00 C ATOM 233 C LYS A 20 -2.463 -1.199 3.734 1.00 0.00 C ATOM 234 O LYS A 20 -2.474 -1.235 2.504 1.00 0.00 O ATOM 235 CB LYS A 20 -0.809 0.116 5.073 1.00 0.00 C ATOM 236 CG LYS A 20 0.232 0.080 6.178 1.00 0.00 C ATOM 237 CD LYS A 20 0.675 1.478 6.573 1.00 0.00 C ATOM 238 CE LYS A 20 2.077 1.474 7.163 1.00 0.00 C ATOM 239 NZ LYS A 20 2.476 2.821 7.655 1.00 0.00 N ATOM 0 H LYS A 20 0.252 -1.061 2.959 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.266 -1.970 5.327 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.447 0.753 4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.719 0.575 5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.178 -0.432 7.049 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.096 -0.496 5.847 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.649 2.129 5.699 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.025 1.891 7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.123 0.759 7.985 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.788 1.138 6.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.437 2.776 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.457 3.498 6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.813 3.131 8.394 1.00 0.00 H new ATOM 253 N ALA A 21 -3.569 -1.101 4.464 1.00 0.00 N ATOM 254 CA ALA A 21 -4.887 -1.027 3.848 1.00 0.00 C ATOM 255 C ALA A 21 -5.688 0.147 4.403 1.00 0.00 C ATOM 256 O ALA A 21 -5.612 0.455 5.593 1.00 0.00 O ATOM 257 CB ALA A 21 -5.643 -2.330 4.060 1.00 0.00 C ATOM 0 H ALA A 21 -3.578 -1.071 5.484 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.752 -0.868 2.778 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.626 -2.260 3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.086 -3.151 3.610 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.760 -2.513 5.128 1.00 0.00 H new ATOM 263 N PHE A 22 -6.453 0.799 3.534 1.00 0.00 N ATOM 264 CA PHE A 22 -7.266 1.940 3.938 1.00 0.00 C ATOM 265 C PHE A 22 -8.714 1.762 3.490 1.00 0.00 C ATOM 266 O PHE A 22 -8.987 1.127 2.470 1.00 0.00 O ATOM 267 CB PHE A 22 -6.695 3.233 3.352 1.00 0.00 C ATOM 268 CG PHE A 22 -5.243 3.445 3.671 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.863 4.090 4.837 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.257 2.999 2.805 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.527 4.287 5.133 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.920 3.193 3.095 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.555 3.837 4.261 1.00 0.00 C ATOM 0 H PHE A 22 -6.527 0.557 2.546 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.245 2.002 5.026 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.823 3.220 2.270 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.269 4.079 3.730 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.619 4.443 5.523 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.537 2.494 1.893 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.244 4.792 6.045 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.162 2.842 2.411 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.511 3.989 4.491 1.00 0.00 H new ATOM 283 N HIS A 23 -9.639 2.326 4.260 1.00 0.00 N ATOM 284 CA HIS A 23 -11.060 2.230 3.943 1.00 0.00 C ATOM 285 C HIS A 23 -11.368 2.916 2.616 1.00 0.00 C ATOM 286 O HIS A 23 -12.033 2.346 1.751 1.00 0.00 O ATOM 287 CB HIS A 23 -11.896 2.854 5.060 1.00 0.00 C ATOM 288 CG HIS A 23 -13.368 2.841 4.785 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.251 3.724 5.370 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.112 2.045 3.981 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.474 3.472 4.938 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.417 2.457 4.094 1.00 0.00 N ATOM 0 H HIS A 23 -9.431 2.854 5.107 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.317 1.175 3.854 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.704 2.318 5.989 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.572 3.884 5.213 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.747 1.236 3.365 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.368 4.005 5.226 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.213 2.046 3.606 1.00 0.00 H new ATOM 300 N ARG A 24 -10.882 4.144 2.463 1.00 0.00 N ATOM 301 CA ARG A 24 -11.108 4.909 1.243 1.00 0.00 C ATOM 302 C ARG A 24 -9.795 5.153 0.504 1.00 0.00 C ATOM 303 O ARG A 24 -8.731 5.237 1.118 1.00 0.00 O ATOM 304 CB ARG A 24 -11.778 6.245 1.569 1.00 0.00 C ATOM 305 CG ARG A 24 -13.127 6.098 2.255 1.00 0.00 C ATOM 306 CD ARG A 24 -13.626 7.430 2.792 1.00 0.00 C ATOM 307 NE ARG A 24 -13.181 7.670 4.162 1.00 0.00 N ATOM 308 CZ ARG A 24 -13.819 7.211 5.233 1.00 0.00 C ATOM 309 NH1 ARG A 24 -14.923 6.491 5.093 1.00 0.00 N ATOM 310 NH2 ARG A 24 -13.351 7.471 6.447 1.00 0.00 N ATOM 0 H ARG A 24 -10.329 4.630 3.169 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.767 4.329 0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.116 6.827 2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.909 6.811 0.647 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.853 5.694 1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.045 5.382 3.073 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.271 8.236 2.149 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.715 7.450 2.756 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.334 8.220 4.304 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.285 6.288 4.161 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.411 6.140 5.917 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.501 8.024 6.558 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.841 7.118 7.269 1.00 0.00 H new ATOM 324 N HIS A 25 -9.879 5.265 -0.818 1.00 0.00 N ATOM 325 CA HIS A 25 -8.698 5.500 -1.641 1.00 0.00 C ATOM 326 C HIS A 25 -8.007 6.801 -1.243 1.00 0.00 C ATOM 327 O HIS A 25 -6.781 6.865 -1.155 1.00 0.00 O ATOM 328 CB HIS A 25 -9.082 5.545 -3.121 1.00 0.00 C ATOM 329 CG HIS A 25 -9.448 6.915 -3.603 1.00 0.00 C ATOM 330 ND1 HIS A 25 -10.750 7.364 -3.673 1.00 0.00 N ATOM 331 CD2 HIS A 25 -8.674 7.936 -4.039 1.00 0.00 C ATOM 332 CE1 HIS A 25 -10.761 8.603 -4.133 1.00 0.00 C ATOM 333 NE2 HIS A 25 -9.514 8.973 -4.363 1.00 0.00 N ATOM 0 H HIS A 25 -10.752 5.197 -1.342 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.003 4.676 -1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -8.249 5.170 -3.716 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.923 4.872 -3.290 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.597 7.935 -4.117 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.640 9.210 -4.294 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -9.222 9.882 -4.723 1.00 0.00 H new ATOM 341 N THR A 26 -8.804 7.838 -1.003 1.00 0.00 N ATOM 342 CA THR A 26 -8.270 9.138 -0.617 1.00 0.00 C ATOM 343 C THR A 26 -7.170 8.992 0.429 1.00 0.00 C ATOM 344 O THR A 26 -6.091 9.570 0.295 1.00 0.00 O ATOM 345 CB THR A 26 -9.374 10.056 -0.059 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.037 9.415 1.037 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.388 10.400 -1.139 1.00 0.00 C ATOM 0 H THR A 26 -9.821 7.802 -1.069 1.00 0.00 H new ATOM 0 HA THR A 26 -7.854 9.589 -1.518 1.00 0.00 H new ATOM 0 HB THR A 26 -8.908 10.978 0.288 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.736 10.006 1.387 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.158 11.049 -0.722 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.886 10.913 -1.959 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.848 9.485 -1.511 1.00 0.00 H new ATOM 355 N HIS A 27 -7.450 8.216 1.471 1.00 0.00 N ATOM 356 CA HIS A 27 -6.484 7.992 2.540 1.00 0.00 C ATOM 357 C HIS A 27 -5.205 7.363 1.994 1.00 0.00 C ATOM 358 O HIS A 27 -4.099 7.801 2.314 1.00 0.00 O ATOM 359 CB HIS A 27 -7.085 7.095 3.622 1.00 0.00 C ATOM 360 CG HIS A 27 -8.068 7.800 4.506 1.00 0.00 C ATOM 361 ND1 HIS A 27 -9.052 7.141 5.212 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.213 9.114 4.798 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.761 8.019 5.899 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.271 9.224 5.665 1.00 0.00 N ATOM 0 H HIS A 27 -8.339 7.732 1.598 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.235 8.959 2.978 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.579 6.247 3.147 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.280 6.692 4.237 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.608 9.925 4.419 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.598 7.791 6.542 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.622 10.094 6.064 1.00 0.00 H new ATOM 372 N LEU A 28 -5.364 6.334 1.169 1.00 0.00 N ATOM 373 CA LEU A 28 -4.223 5.644 0.578 1.00 0.00 C ATOM 374 C LEU A 28 -3.319 6.623 -0.164 1.00 0.00 C ATOM 375 O LEU A 28 -2.118 6.691 0.094 1.00 0.00 O ATOM 376 CB LEU A 28 -4.702 4.550 -0.377 1.00 0.00 C ATOM 377 CG LEU A 28 -3.661 4.014 -1.360 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.847 2.899 -0.721 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.333 3.522 -2.634 1.00 0.00 C ATOM 0 H LEU A 28 -6.272 5.959 0.894 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.649 5.188 1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.075 3.716 0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.546 4.938 -0.948 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.984 4.827 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.111 2.530 -1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.335 3.282 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.511 2.085 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.577 3.144 -3.322 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.034 2.723 -2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.871 4.346 -3.103 1.00 0.00 H new ATOM 391 N ASN A 29 -3.905 7.380 -1.085 1.00 0.00 N ATOM 392 CA ASN A 29 -3.152 8.357 -1.864 1.00 0.00 C ATOM 393 C ASN A 29 -2.371 9.296 -0.949 1.00 0.00 C ATOM 394 O ASN A 29 -1.149 9.397 -1.046 1.00 0.00 O ATOM 395 CB ASN A 29 -4.096 9.165 -2.757 1.00 0.00 C ATOM 396 CG ASN A 29 -3.350 10.011 -3.770 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.127 9.933 -3.880 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.087 10.826 -4.517 1.00 0.00 N ATOM 0 H ASN A 29 -4.899 7.336 -1.311 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.443 7.817 -2.491 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.768 8.485 -3.280 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.716 9.810 -2.135 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.641 11.420 -5.216 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.099 10.858 -4.391 1.00 0.00 H new ATOM 405 N GLU A 30 -3.087 9.980 -0.062 1.00 0.00 N ATOM 406 CA GLU A 30 -2.460 10.911 0.869 1.00 0.00 C ATOM 407 C GLU A 30 -1.359 10.221 1.670 1.00 0.00 C ATOM 408 O GLU A 30 -0.453 10.872 2.191 1.00 0.00 O ATOM 409 CB GLU A 30 -3.505 11.498 1.820 1.00 0.00 C ATOM 410 CG GLU A 30 -4.183 12.747 1.283 1.00 0.00 C ATOM 411 CD GLU A 30 -5.199 12.441 0.200 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.781 12.094 -0.924 1.00 0.00 O ATOM 413 OE2 GLU A 30 -6.412 12.548 0.477 1.00 0.00 O ATOM 0 H GLU A 30 -4.100 9.907 0.031 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.013 11.718 0.289 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.264 10.742 2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.027 11.734 2.771 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.678 13.268 2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.427 13.424 0.885 1.00 0.00 H new ATOM 420 N HIS A 31 -1.445 8.897 1.764 1.00 0.00 N ATOM 421 CA HIS A 31 -0.456 8.118 2.500 1.00 0.00 C ATOM 422 C HIS A 31 0.770 7.840 1.637 1.00 0.00 C ATOM 423 O HIS A 31 1.904 8.065 2.060 1.00 0.00 O ATOM 424 CB HIS A 31 -1.068 6.801 2.978 1.00 0.00 C ATOM 425 CG HIS A 31 -0.066 5.700 3.143 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.554 5.419 4.342 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.423 4.806 2.251 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.382 4.402 4.181 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.320 4.012 2.921 1.00 0.00 N ATOM 0 H HIS A 31 -2.189 8.342 1.340 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.142 8.700 3.366 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.572 6.968 3.930 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.830 6.484 2.266 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.398 5.919 5.217 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.157 4.732 1.207 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.003 3.965 4.949 1.00 0.00 H new ATOM 437 N ARG A 32 0.535 7.347 0.425 1.00 0.00 N ATOM 438 CA ARG A 32 1.620 7.036 -0.498 1.00 0.00 C ATOM 439 C ARG A 32 2.769 8.028 -0.339 1.00 0.00 C ATOM 440 O ARG A 32 3.935 7.676 -0.517 1.00 0.00 O ATOM 441 CB ARG A 32 1.113 7.054 -1.941 1.00 0.00 C ATOM 442 CG ARG A 32 0.020 6.033 -2.214 1.00 0.00 C ATOM 443 CD ARG A 32 -0.199 5.838 -3.706 1.00 0.00 C ATOM 444 NE ARG A 32 -1.556 5.387 -4.006 1.00 0.00 N ATOM 445 CZ ARG A 32 -2.126 5.514 -5.199 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.460 6.075 -6.199 1.00 0.00 N ATOM 447 NH2 ARG A 32 -3.364 5.079 -5.394 1.00 0.00 N ATOM 0 H ARG A 32 -0.398 7.154 0.059 1.00 0.00 H new ATOM 0 HA ARG A 32 1.988 6.037 -0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.735 8.050 -2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.950 6.867 -2.614 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.288 5.080 -1.757 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.910 6.360 -1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.005 6.776 -4.226 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.517 5.109 -4.085 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.095 4.951 -3.258 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.508 6.410 -6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.900 6.171 -7.114 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.879 4.646 -4.627 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.801 5.177 -6.311 1.00 0.00 H new ATOM 461 N ARG A 33 2.431 9.269 -0.005 1.00 0.00 N ATOM 462 CA ARG A 33 3.434 10.312 0.176 1.00 0.00 C ATOM 463 C ARG A 33 4.586 9.814 1.044 1.00 0.00 C ATOM 464 O ARG A 33 5.755 9.960 0.684 1.00 0.00 O ATOM 465 CB ARG A 33 2.802 11.552 0.810 1.00 0.00 C ATOM 466 CG ARG A 33 1.964 12.372 -0.157 1.00 0.00 C ATOM 467 CD ARG A 33 0.798 11.565 -0.706 1.00 0.00 C ATOM 468 NE ARG A 33 -0.064 12.367 -1.570 1.00 0.00 N ATOM 469 CZ ARG A 33 -0.828 13.360 -1.129 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.836 13.672 0.160 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.585 14.044 -1.977 1.00 0.00 N ATOM 0 H ARG A 33 1.470 9.577 0.146 1.00 0.00 H new ATOM 0 HA ARG A 33 3.829 10.576 -0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.176 11.242 1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.591 12.183 1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.587 13.260 0.350 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.589 12.716 -0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.180 10.712 -1.266 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.212 11.166 0.122 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.080 12.153 -2.567 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.255 13.149 0.815 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.423 14.435 0.496 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.581 13.808 -2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.171 14.806 -1.637 1.00 0.00 H new ATOM 485 N ILE A 34 4.248 9.227 2.186 1.00 0.00 N ATOM 486 CA ILE A 34 5.254 8.707 3.105 1.00 0.00 C ATOM 487 C ILE A 34 6.365 7.985 2.351 1.00 0.00 C ATOM 488 O ILE A 34 7.492 7.879 2.836 1.00 0.00 O ATOM 489 CB ILE A 34 4.633 7.741 4.132 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.157 6.463 3.439 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.482 8.415 4.863 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.220 5.237 4.323 1.00 0.00 C ATOM 0 H ILE A 34 3.285 9.099 2.498 1.00 0.00 H new ATOM 0 HA ILE A 34 5.673 9.564 3.632 1.00 0.00 H new ATOM 0 HB ILE A 34 5.395 7.472 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.131 6.604 3.100 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.766 6.292 2.551 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.053 7.720 5.585 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.850 9.299 5.384 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.717 8.709 4.144 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.868 4.369 3.766 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.249 5.071 4.642 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.589 5.387 5.199 1.00 0.00 H new ATOM 504 N HIS A 35 6.041 7.490 1.160 1.00 0.00 N ATOM 505 CA HIS A 35 7.013 6.779 0.337 1.00 0.00 C ATOM 506 C HIS A 35 7.778 7.748 -0.559 1.00 0.00 C ATOM 507 O HIS A 35 8.960 7.551 -0.839 1.00 0.00 O ATOM 508 CB HIS A 35 6.313 5.721 -0.516 1.00 0.00 C ATOM 509 CG HIS A 35 5.689 4.621 0.287 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.397 3.852 1.186 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.416 4.164 0.322 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.586 2.968 1.740 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.378 3.136 1.233 1.00 0.00 N ATOM 0 H HIS A 35 5.113 7.568 0.744 1.00 0.00 H new ATOM 0 HA HIS A 35 7.724 6.287 1.001 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.542 6.203 -1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.035 5.289 -1.209 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.391 3.950 1.391 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.585 4.537 -0.258 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.864 2.233 2.481 1.00 0.00 H new ATOM 521 N THR A 36 7.094 8.797 -1.008 1.00 0.00 N ATOM 522 CA THR A 36 7.708 9.795 -1.874 1.00 0.00 C ATOM 523 C THR A 36 8.303 10.938 -1.060 1.00 0.00 C ATOM 524 O THR A 36 7.660 11.966 -0.853 1.00 0.00 O ATOM 525 CB THR A 36 6.691 10.370 -2.878 1.00 0.00 C ATOM 526 OG1 THR A 36 5.631 11.030 -2.177 1.00 0.00 O ATOM 527 CG2 THR A 36 6.116 9.269 -3.756 1.00 0.00 C ATOM 0 H THR A 36 6.115 8.976 -0.786 1.00 0.00 H new ATOM 0 HA THR A 36 8.503 9.291 -2.423 1.00 0.00 H new ATOM 0 HB THR A 36 7.208 11.088 -3.515 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.008 11.600 -1.474 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.400 9.699 -4.457 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.922 8.787 -4.310 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.613 8.531 -3.131 1.00 0.00 H new ATOM 535 N GLY A 37 9.537 10.752 -0.600 1.00 0.00 N ATOM 536 CA GLY A 37 10.198 11.777 0.186 1.00 0.00 C ATOM 537 C GLY A 37 10.154 13.137 -0.481 1.00 0.00 C ATOM 538 O GLY A 37 9.989 13.236 -1.697 1.00 0.00 O ATOM 0 H GLY A 37 10.090 9.910 -0.758 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.725 11.841 1.166 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.237 11.490 0.352 1.00 0.00 H new ATOM 542 N TYR A 38 10.302 14.190 0.316 1.00 0.00 N ATOM 543 CA TYR A 38 10.274 15.552 -0.203 1.00 0.00 C ATOM 544 C TYR A 38 11.484 15.820 -1.093 1.00 0.00 C ATOM 545 O TYR A 38 12.559 15.258 -0.884 1.00 0.00 O ATOM 546 CB TYR A 38 10.240 16.559 0.948 1.00 0.00 C ATOM 547 CG TYR A 38 10.623 17.962 0.536 1.00 0.00 C ATOM 548 CD1 TYR A 38 9.693 18.814 -0.048 1.00 0.00 C ATOM 549 CD2 TYR A 38 11.914 18.437 0.730 1.00 0.00 C ATOM 550 CE1 TYR A 38 10.038 20.097 -0.426 1.00 0.00 C ATOM 551 CE2 TYR A 38 12.268 19.719 0.356 1.00 0.00 C ATOM 552 CZ TYR A 38 11.326 20.545 -0.222 1.00 0.00 C ATOM 553 OH TYR A 38 11.675 21.822 -0.597 1.00 0.00 O ATOM 0 H TYR A 38 10.443 14.126 1.324 1.00 0.00 H new ATOM 0 HA TYR A 38 9.371 15.667 -0.803 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.237 16.576 1.376 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.916 16.223 1.734 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.683 18.467 -0.209 1.00 0.00 H new ATOM 0 HD2 TYR A 38 12.654 17.793 1.181 1.00 0.00 H new ATOM 0 HE1 TYR A 38 9.303 20.746 -0.879 1.00 0.00 H new ATOM 0 HE2 TYR A 38 13.276 20.072 0.515 1.00 0.00 H new ATOM 0 HH TYR A 38 12.618 21.979 -0.383 1.00 0.00 H new ATOM 563 N ARG A 39 11.299 16.684 -2.086 1.00 0.00 N ATOM 564 CA ARG A 39 12.374 17.028 -3.009 1.00 0.00 C ATOM 565 C ARG A 39 12.834 18.467 -2.796 1.00 0.00 C ATOM 566 O ARG A 39 12.041 19.360 -2.499 1.00 0.00 O ATOM 567 CB ARG A 39 11.914 16.836 -4.455 1.00 0.00 C ATOM 568 CG ARG A 39 12.040 15.405 -4.950 1.00 0.00 C ATOM 569 CD ARG A 39 11.356 15.218 -6.295 1.00 0.00 C ATOM 570 NE ARG A 39 11.008 13.822 -6.544 1.00 0.00 N ATOM 571 CZ ARG A 39 10.024 13.187 -5.916 1.00 0.00 C ATOM 572 NH1 ARG A 39 9.295 13.820 -5.009 1.00 0.00 N ATOM 573 NH2 ARG A 39 9.769 11.915 -6.197 1.00 0.00 N ATOM 0 H ARG A 39 10.415 17.158 -2.272 1.00 0.00 H new ATOM 0 HA ARG A 39 13.215 16.364 -2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.874 17.151 -4.541 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.499 17.488 -5.103 1.00 0.00 H new ATOM 0 HG2 ARG A 39 13.094 15.140 -5.037 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.600 14.726 -4.219 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.453 15.828 -6.330 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.013 15.575 -7.088 1.00 0.00 H new ATOM 0 HE ARG A 39 11.550 13.306 -7.238 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.488 14.798 -4.791 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.540 13.330 -4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.328 11.425 -6.895 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.014 11.428 -5.715 1.00 0.00 H new ATOM 587 N PRO A 40 14.146 18.698 -2.952 1.00 0.00 N ATOM 588 CA PRO A 40 14.741 20.027 -2.781 1.00 0.00 C ATOM 589 C PRO A 40 14.340 20.989 -3.895 1.00 0.00 C ATOM 590 O PRO A 40 13.669 20.601 -4.851 1.00 0.00 O ATOM 591 CB PRO A 40 16.246 19.751 -2.830 1.00 0.00 C ATOM 592 CG PRO A 40 16.375 18.494 -3.619 1.00 0.00 C ATOM 593 CD PRO A 40 15.150 17.681 -3.306 1.00 0.00 C ATOM 0 HA PRO A 40 14.411 20.506 -1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.784 20.572 -3.303 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.660 19.634 -1.828 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.439 18.708 -4.686 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.282 17.954 -3.347 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.834 17.085 -4.162 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.327 16.988 -2.484 1.00 0.00 H new ATOM 601 N SER A 41 14.756 22.245 -3.764 1.00 0.00 N ATOM 602 CA SER A 41 14.437 23.263 -4.758 1.00 0.00 C ATOM 603 C SER A 41 15.285 23.081 -6.014 1.00 0.00 C ATOM 604 O SER A 41 14.786 23.183 -7.133 1.00 0.00 O ATOM 605 CB SER A 41 14.659 24.660 -4.177 1.00 0.00 C ATOM 606 OG SER A 41 13.487 25.142 -3.543 1.00 0.00 O ATOM 0 H SER A 41 15.314 22.582 -2.980 1.00 0.00 H new ATOM 0 HA SER A 41 13.387 23.153 -5.031 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.479 24.632 -3.459 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.954 25.345 -4.972 1.00 0.00 H new ATOM 0 HG SER A 41 13.656 26.036 -3.179 1.00 0.00 H new ATOM 612 N GLY A 42 16.572 22.810 -5.817 1.00 0.00 N ATOM 613 CA GLY A 42 17.470 22.619 -6.941 1.00 0.00 C ATOM 614 C GLY A 42 18.839 22.129 -6.513 1.00 0.00 C ATOM 615 O GLY A 42 19.179 20.956 -6.667 1.00 0.00 O ATOM 0 H GLY A 42 17.008 22.719 -4.900 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.031 21.902 -7.635 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.577 23.560 -7.481 1.00 0.00 H new ATOM 619 N PRO A 43 19.652 23.043 -5.962 1.00 0.00 N ATOM 620 CA PRO A 43 21.006 22.721 -5.500 1.00 0.00 C ATOM 621 C PRO A 43 20.999 21.835 -4.259 1.00 0.00 C ATOM 622 O PRO A 43 20.892 22.325 -3.135 1.00 0.00 O ATOM 623 CB PRO A 43 21.605 24.092 -5.175 1.00 0.00 C ATOM 624 CG PRO A 43 20.430 24.956 -4.871 1.00 0.00 C ATOM 625 CD PRO A 43 19.313 24.459 -5.747 1.00 0.00 C ATOM 0 HA PRO A 43 21.569 22.161 -6.246 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.285 24.035 -4.325 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.177 24.483 -6.016 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.159 24.889 -3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.652 26.003 -5.078 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.343 24.571 -5.263 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.265 25.008 -6.687 1.00 0.00 H new ATOM 633 N SER A 44 21.114 20.527 -4.470 1.00 0.00 N ATOM 634 CA SER A 44 21.119 19.572 -3.368 1.00 0.00 C ATOM 635 C SER A 44 22.388 18.727 -3.387 1.00 0.00 C ATOM 636 O SER A 44 22.568 17.877 -4.259 1.00 0.00 O ATOM 637 CB SER A 44 19.888 18.667 -3.446 1.00 0.00 C ATOM 638 OG SER A 44 19.948 17.821 -4.582 1.00 0.00 O ATOM 0 H SER A 44 21.205 20.105 -5.394 1.00 0.00 H new ATOM 0 HA SER A 44 21.091 20.132 -2.433 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.819 18.062 -2.542 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.986 19.278 -3.491 1.00 0.00 H new ATOM 0 HG SER A 44 20.884 17.673 -4.831 1.00 0.00 H new ATOM 644 N SER A 45 23.266 18.967 -2.418 1.00 0.00 N ATOM 645 CA SER A 45 24.521 18.231 -2.324 1.00 0.00 C ATOM 646 C SER A 45 24.305 16.748 -2.610 1.00 0.00 C ATOM 647 O SER A 45 24.861 16.199 -3.560 1.00 0.00 O ATOM 648 CB SER A 45 25.139 18.410 -0.936 1.00 0.00 C ATOM 649 OG SER A 45 26.372 17.718 -0.834 1.00 0.00 O ATOM 0 H SER A 45 23.131 19.666 -1.687 1.00 0.00 H new ATOM 0 HA SER A 45 25.205 18.631 -3.073 1.00 0.00 H new ATOM 0 HB2 SER A 45 25.296 19.470 -0.738 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.448 18.043 -0.177 1.00 0.00 H new ATOM 0 HG SER A 45 26.748 17.849 0.062 1.00 0.00 H new ATOM 655 N GLY A 46 23.491 16.105 -1.778 1.00 0.00 N ATOM 656 CA GLY A 46 23.214 14.691 -1.957 1.00 0.00 C ATOM 657 C GLY A 46 24.472 13.879 -2.189 1.00 0.00 C ATOM 658 O GLY A 46 25.564 14.374 -1.915 1.00 0.00 O ATOM 0 H GLY A 46 23.019 16.537 -0.984 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.697 14.311 -1.076 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.540 14.560 -2.803 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.539 2.553 2.041 1.00 0.00 ZN