USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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+ 180:sc= 0 (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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : 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= -1.13 USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.071) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.459 K(o=-0.46,f=0.2) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0236 X(o=-0.024,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 32 GLN : amide:sc= -0.822 K(o=-0.82,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0829) USER MOD Single : A 34 THR OG1 : rot -89:sc= 0.98 USER MOD Single : A 36 THR OG1 : rot -67:sc= 0.342 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= -0.048 (180deg=-0.048) USER MOD Single : A 41 SER OG : rot 180:sc= -0.172 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.228 -25.595 -15.553 1.00 0.00 N ATOM 2 CA GLY A 1 -17.823 -24.272 -15.567 1.00 0.00 C ATOM 3 C GLY A 1 -18.414 -23.888 -14.225 1.00 0.00 C ATOM 4 O GLY A 1 -19.596 -23.556 -14.131 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.838 -25.810 -16.493 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.465 -25.625 -14.847 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.953 -26.299 -15.309 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.067 -23.540 -15.850 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.603 -24.236 -16.328 1.00 0.00 H new ATOM 8 N SER A 2 -17.590 -23.935 -13.182 1.00 0.00 N ATOM 9 CA SER A 2 -18.039 -23.595 -11.837 1.00 0.00 C ATOM 10 C SER A 2 -17.183 -22.481 -11.244 1.00 0.00 C ATOM 11 O SER A 2 -16.009 -22.685 -10.932 1.00 0.00 O ATOM 12 CB SER A 2 -17.990 -24.828 -10.933 1.00 0.00 C ATOM 13 OG SER A 2 -18.724 -25.902 -11.495 1.00 0.00 O ATOM 0 H SER A 2 -16.608 -24.205 -13.243 1.00 0.00 H new ATOM 0 HA SER A 2 -19.068 -23.242 -11.903 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.954 -25.131 -10.782 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.396 -24.580 -9.952 1.00 0.00 H new ATOM 0 HG SER A 2 -18.676 -26.678 -10.899 1.00 0.00 H new ATOM 19 N SER A 3 -17.778 -21.303 -11.092 1.00 0.00 N ATOM 20 CA SER A 3 -17.069 -20.154 -10.540 1.00 0.00 C ATOM 21 C SER A 3 -16.507 -20.475 -9.158 1.00 0.00 C ATOM 22 O SER A 3 -15.305 -20.358 -8.922 1.00 0.00 O ATOM 23 CB SER A 3 -18.003 -18.945 -10.454 1.00 0.00 C ATOM 24 OG SER A 3 -18.265 -18.411 -11.740 1.00 0.00 O ATOM 0 H SER A 3 -18.749 -21.118 -11.343 1.00 0.00 H new ATOM 0 HA SER A 3 -16.239 -19.917 -11.205 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.940 -19.238 -9.981 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.553 -18.178 -9.823 1.00 0.00 H new ATOM 0 HG SER A 3 -18.865 -17.641 -11.658 1.00 0.00 H new ATOM 30 N GLY A 4 -17.387 -20.881 -8.248 1.00 0.00 N ATOM 31 CA GLY A 4 -16.960 -21.213 -6.901 1.00 0.00 C ATOM 32 C GLY A 4 -18.029 -20.920 -5.866 1.00 0.00 C ATOM 33 O GLY A 4 -18.920 -21.738 -5.635 1.00 0.00 O ATOM 0 H GLY A 4 -18.387 -20.986 -8.419 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.695 -22.269 -6.857 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.060 -20.649 -6.659 1.00 0.00 H new ATOM 37 N SER A 5 -17.939 -19.752 -5.240 1.00 0.00 N ATOM 38 CA SER A 5 -18.902 -19.355 -4.219 1.00 0.00 C ATOM 39 C SER A 5 -18.768 -17.871 -3.893 1.00 0.00 C ATOM 40 O SER A 5 -17.660 -17.341 -3.804 1.00 0.00 O ATOM 41 CB SER A 5 -18.705 -20.188 -2.951 1.00 0.00 C ATOM 42 OG SER A 5 -17.600 -19.718 -2.199 1.00 0.00 O ATOM 0 H SER A 5 -17.209 -19.063 -5.421 1.00 0.00 H new ATOM 0 HA SER A 5 -19.904 -19.533 -4.610 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.608 -20.147 -2.341 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.548 -21.233 -3.219 1.00 0.00 H new ATOM 0 HG SER A 5 -17.496 -20.266 -1.393 1.00 0.00 H new ATOM 48 N SER A 6 -19.904 -17.205 -3.716 1.00 0.00 N ATOM 49 CA SER A 6 -19.915 -15.781 -3.403 1.00 0.00 C ATOM 50 C SER A 6 -20.876 -15.484 -2.255 1.00 0.00 C ATOM 51 O SER A 6 -21.807 -16.246 -1.997 1.00 0.00 O ATOM 52 CB SER A 6 -20.311 -14.969 -4.638 1.00 0.00 C ATOM 53 OG SER A 6 -19.434 -15.227 -5.720 1.00 0.00 O ATOM 0 H SER A 6 -20.829 -17.629 -3.784 1.00 0.00 H new ATOM 0 HA SER A 6 -18.910 -15.494 -3.095 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.333 -15.216 -4.927 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.295 -13.906 -4.399 1.00 0.00 H new ATOM 0 HG SER A 6 -19.709 -14.698 -6.497 1.00 0.00 H new ATOM 59 N GLY A 7 -20.642 -14.369 -1.569 1.00 0.00 N ATOM 60 CA GLY A 7 -21.494 -13.990 -0.457 1.00 0.00 C ATOM 61 C GLY A 7 -20.722 -13.321 0.662 1.00 0.00 C ATOM 62 O GLY A 7 -20.405 -13.950 1.672 1.00 0.00 O ATOM 0 H GLY A 7 -19.878 -13.722 -1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.271 -13.314 -0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.996 -14.876 -0.069 1.00 0.00 H new ATOM 66 N THR A 8 -20.417 -12.039 0.485 1.00 0.00 N ATOM 67 CA THR A 8 -19.675 -11.284 1.486 1.00 0.00 C ATOM 68 C THR A 8 -18.365 -11.979 1.840 1.00 0.00 C ATOM 69 O THR A 8 -18.000 -12.077 3.010 1.00 0.00 O ATOM 70 CB THR A 8 -20.503 -11.090 2.771 1.00 0.00 C ATOM 71 OG1 THR A 8 -21.869 -10.819 2.437 1.00 0.00 O ATOM 72 CG2 THR A 8 -19.944 -9.950 3.608 1.00 0.00 C ATOM 0 H THR A 8 -20.673 -11.502 -0.343 1.00 0.00 H new ATOM 0 HA THR A 8 -19.459 -10.308 1.050 1.00 0.00 H new ATOM 0 HB THR A 8 -20.448 -12.009 3.355 1.00 0.00 H new ATOM 0 HG1 THR A 8 -22.389 -10.699 3.259 1.00 0.00 H new ATOM 0 HG21 THR A 8 -20.545 -9.832 4.510 1.00 0.00 H new ATOM 0 HG22 THR A 8 -18.914 -10.173 3.885 1.00 0.00 H new ATOM 0 HG23 THR A 8 -19.972 -9.026 3.030 1.00 0.00 H new ATOM 80 N GLY A 9 -17.661 -12.458 0.819 1.00 0.00 N ATOM 81 CA GLY A 9 -16.398 -13.137 1.043 1.00 0.00 C ATOM 82 C GLY A 9 -15.213 -12.195 0.977 1.00 0.00 C ATOM 83 O GLY A 9 -14.565 -11.932 1.989 1.00 0.00 O ATOM 0 H GLY A 9 -17.943 -12.388 -0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.418 -13.622 2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.275 -13.923 0.298 1.00 0.00 H new ATOM 87 N GLU A 10 -14.929 -11.686 -0.218 1.00 0.00 N ATOM 88 CA GLU A 10 -13.812 -10.769 -0.411 1.00 0.00 C ATOM 89 C GLU A 10 -14.307 -9.335 -0.573 1.00 0.00 C ATOM 90 O GLU A 10 -15.407 -9.098 -1.071 1.00 0.00 O ATOM 91 CB GLU A 10 -12.993 -11.179 -1.637 1.00 0.00 C ATOM 92 CG GLU A 10 -12.477 -12.607 -1.575 1.00 0.00 C ATOM 93 CD GLU A 10 -11.538 -12.938 -2.719 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.941 -12.758 -3.887 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.401 -13.377 -2.446 1.00 0.00 O ATOM 0 H GLU A 10 -15.457 -11.893 -1.066 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.178 -10.818 0.474 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.608 -11.062 -2.530 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.147 -10.500 -1.742 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.959 -12.761 -0.628 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.322 -13.296 -1.592 1.00 0.00 H new ATOM 102 N LYS A 11 -13.486 -8.381 -0.147 1.00 0.00 N ATOM 103 CA LYS A 11 -13.838 -6.969 -0.244 1.00 0.00 C ATOM 104 C LYS A 11 -13.412 -6.393 -1.591 1.00 0.00 C ATOM 105 O LYS A 11 -12.370 -6.748 -2.143 1.00 0.00 O ATOM 106 CB LYS A 11 -13.181 -6.179 0.890 1.00 0.00 C ATOM 107 CG LYS A 11 -14.007 -6.145 2.165 1.00 0.00 C ATOM 108 CD LYS A 11 -13.782 -7.389 3.008 1.00 0.00 C ATOM 109 CE LYS A 11 -14.764 -8.492 2.647 1.00 0.00 C ATOM 110 NZ LYS A 11 -16.072 -8.319 3.338 1.00 0.00 N ATOM 0 H LYS A 11 -12.572 -8.560 0.269 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.921 -6.884 -0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.207 -6.616 1.109 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.003 -5.157 0.555 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.747 -5.259 2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.064 -6.062 1.913 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.762 -7.747 2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.887 -7.138 4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.921 -8.499 1.568 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.338 -9.459 2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.713 -9.091 3.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.926 -8.337 4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.491 -7.408 3.064 1.00 0.00 H new ATOM 124 N PRO A 12 -14.234 -5.483 -2.133 1.00 0.00 N ATOM 125 CA PRO A 12 -13.962 -4.838 -3.421 1.00 0.00 C ATOM 126 C PRO A 12 -12.783 -3.873 -3.349 1.00 0.00 C ATOM 127 O PRO A 12 -12.178 -3.540 -4.368 1.00 0.00 O ATOM 128 CB PRO A 12 -15.258 -4.078 -3.718 1.00 0.00 C ATOM 129 CG PRO A 12 -15.866 -3.830 -2.381 1.00 0.00 C ATOM 130 CD PRO A 12 -15.493 -5.013 -1.531 1.00 0.00 C ATOM 0 HA PRO A 12 -13.690 -5.561 -4.190 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.058 -3.143 -4.241 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.923 -4.663 -4.353 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.490 -2.904 -1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.949 -3.730 -2.457 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.358 -4.731 -0.487 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.263 -5.784 -1.556 1.00 0.00 H new ATOM 138 N TYR A 13 -12.463 -3.429 -2.139 1.00 0.00 N ATOM 139 CA TYR A 13 -11.357 -2.500 -1.934 1.00 0.00 C ATOM 140 C TYR A 13 -10.117 -3.233 -1.432 1.00 0.00 C ATOM 141 O TYR A 13 -10.105 -3.767 -0.323 1.00 0.00 O ATOM 142 CB TYR A 13 -11.757 -1.410 -0.939 1.00 0.00 C ATOM 143 CG TYR A 13 -13.166 -0.898 -1.135 1.00 0.00 C ATOM 144 CD1 TYR A 13 -13.489 -0.094 -2.221 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.174 -1.218 -0.233 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.775 0.376 -2.404 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.463 -0.753 -0.409 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.759 0.043 -1.495 1.00 0.00 C ATOM 149 OH TYR A 13 -17.041 0.509 -1.673 1.00 0.00 O ATOM 0 H TYR A 13 -12.953 -3.697 -1.285 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.121 -2.038 -2.893 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.659 -1.801 0.074 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -11.061 -0.576 -1.027 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.722 0.168 -2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.946 -1.840 0.620 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.009 1.000 -3.253 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.235 -1.012 0.301 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.612 0.183 -0.946 1.00 0.00 H new ATOM 159 N GLU A 14 -9.075 -3.253 -2.257 1.00 0.00 N ATOM 160 CA GLU A 14 -7.829 -3.920 -1.897 1.00 0.00 C ATOM 161 C GLU A 14 -6.624 -3.142 -2.419 1.00 0.00 C ATOM 162 O GLU A 14 -6.662 -2.578 -3.514 1.00 0.00 O ATOM 163 CB GLU A 14 -7.809 -5.346 -2.452 1.00 0.00 C ATOM 164 CG GLU A 14 -6.732 -6.223 -1.838 1.00 0.00 C ATOM 165 CD GLU A 14 -6.262 -7.316 -2.778 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.380 -7.131 -4.008 1.00 0.00 O ATOM 167 OE2 GLU A 14 -5.779 -8.357 -2.286 1.00 0.00 O ATOM 0 H GLU A 14 -9.069 -2.815 -3.178 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.770 -3.960 -0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.782 -5.807 -2.281 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.661 -5.305 -3.531 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.882 -5.603 -1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.115 -6.676 -0.924 1.00 0.00 H new ATOM 174 N CYS A 15 -5.557 -3.115 -1.629 1.00 0.00 N ATOM 175 CA CYS A 15 -4.341 -2.407 -2.009 1.00 0.00 C ATOM 176 C CYS A 15 -3.467 -3.272 -2.913 1.00 0.00 C ATOM 177 O CYS A 15 -3.665 -4.483 -3.013 1.00 0.00 O ATOM 178 CB CYS A 15 -3.554 -1.995 -0.763 1.00 0.00 C ATOM 179 SG CYS A 15 -2.252 -0.761 -1.079 1.00 0.00 S ATOM 0 H CYS A 15 -5.510 -3.576 -0.720 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.630 -1.512 -2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.248 -1.594 -0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.099 -2.883 -0.324 1.00 0.00 H new ATOM 184 N LYS A 16 -2.499 -2.641 -3.569 1.00 0.00 N ATOM 185 CA LYS A 16 -1.593 -3.351 -4.464 1.00 0.00 C ATOM 186 C LYS A 16 -0.210 -3.495 -3.836 1.00 0.00 C ATOM 187 O LYS A 16 0.514 -4.450 -4.116 1.00 0.00 O ATOM 188 CB LYS A 16 -1.483 -2.616 -5.802 1.00 0.00 C ATOM 189 CG LYS A 16 -0.607 -1.377 -5.744 1.00 0.00 C ATOM 190 CD LYS A 16 0.079 -1.117 -7.075 1.00 0.00 C ATOM 191 CE LYS A 16 -0.761 -0.216 -7.968 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.811 -0.979 -8.696 1.00 0.00 N ATOM 0 H LYS A 16 -2.322 -1.639 -3.498 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.000 -4.347 -4.637 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.082 -3.299 -6.551 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.481 -2.330 -6.133 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.214 -0.514 -5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.144 -1.498 -4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.051 -0.655 -6.901 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.263 -2.064 -7.582 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.230 0.560 -7.363 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.114 0.288 -8.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.225 -0.379 -9.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.388 -1.824 -9.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.555 -1.268 -8.029 1.00 0.00 H new ATOM 206 N VAL A 17 0.150 -2.540 -2.984 1.00 0.00 N ATOM 207 CA VAL A 17 1.445 -2.562 -2.315 1.00 0.00 C ATOM 208 C VAL A 17 1.469 -3.599 -1.197 1.00 0.00 C ATOM 209 O VAL A 17 2.166 -4.610 -1.288 1.00 0.00 O ATOM 210 CB VAL A 17 1.796 -1.182 -1.727 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.112 -1.245 -0.965 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.857 -0.134 -2.828 1.00 0.00 C ATOM 0 H VAL A 17 -0.437 -1.742 -2.741 1.00 0.00 H new ATOM 0 HA VAL A 17 2.186 -2.827 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 17 1.012 -0.894 -1.027 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.344 -0.261 -0.557 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.027 -1.965 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.909 -1.554 -1.641 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.106 0.835 -2.395 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.620 -0.414 -3.555 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.889 -0.071 -3.325 1.00 0.00 H new ATOM 222 N CYS A 18 0.702 -3.342 -0.143 1.00 0.00 N ATOM 223 CA CYS A 18 0.633 -4.253 0.993 1.00 0.00 C ATOM 224 C CYS A 18 -0.380 -5.366 0.738 1.00 0.00 C ATOM 225 O CYS A 18 -0.385 -6.385 1.429 1.00 0.00 O ATOM 226 CB CYS A 18 0.259 -3.489 2.264 1.00 0.00 C ATOM 227 SG CYS A 18 -1.403 -2.743 2.221 1.00 0.00 S ATOM 0 H CYS A 18 0.119 -2.510 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 18 1.616 -4.705 1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.319 -4.168 3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.995 -2.702 2.432 1.00 0.00 H new ATOM 232 N SER A 19 -1.236 -5.162 -0.258 1.00 0.00 N ATOM 233 CA SER A 19 -2.256 -6.146 -0.602 1.00 0.00 C ATOM 234 C SER A 19 -3.226 -6.351 0.558 1.00 0.00 C ATOM 235 O SER A 19 -3.527 -7.482 0.939 1.00 0.00 O ATOM 236 CB SER A 19 -1.604 -7.478 -0.978 1.00 0.00 C ATOM 237 OG SER A 19 -1.075 -7.434 -2.292 1.00 0.00 O ATOM 0 H SER A 19 -1.244 -4.325 -0.841 1.00 0.00 H new ATOM 0 HA SER A 19 -2.815 -5.769 -1.458 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.808 -7.710 -0.270 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.339 -8.280 -0.905 1.00 0.00 H new ATOM 0 HG SER A 19 -0.662 -8.296 -2.508 1.00 0.00 H new ATOM 243 N LYS A 20 -3.713 -5.247 1.115 1.00 0.00 N ATOM 244 CA LYS A 20 -4.651 -5.303 2.231 1.00 0.00 C ATOM 245 C LYS A 20 -6.057 -4.923 1.779 1.00 0.00 C ATOM 246 O LYS A 20 -6.247 -3.925 1.084 1.00 0.00 O ATOM 247 CB LYS A 20 -4.194 -4.369 3.354 1.00 0.00 C ATOM 248 CG LYS A 20 -4.782 -4.717 4.711 1.00 0.00 C ATOM 249 CD LYS A 20 -4.420 -3.678 5.758 1.00 0.00 C ATOM 250 CE LYS A 20 -5.040 -4.007 7.108 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.180 -4.924 7.905 1.00 0.00 N ATOM 0 H LYS A 20 -3.474 -4.303 0.812 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.673 -6.327 2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.106 -4.399 3.420 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.470 -3.346 3.099 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.866 -4.791 4.630 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.418 -5.695 5.026 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.336 -3.623 5.858 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.760 -2.696 5.430 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.203 -3.085 7.667 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.017 -4.466 6.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.638 -5.124 8.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.045 -5.814 7.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.256 -4.476 8.072 1.00 0.00 H new ATOM 265 N ALA A 21 -7.039 -5.724 2.179 1.00 0.00 N ATOM 266 CA ALA A 21 -8.428 -5.469 1.818 1.00 0.00 C ATOM 267 C ALA A 21 -9.129 -4.636 2.886 1.00 0.00 C ATOM 268 O ALA A 21 -8.848 -4.772 4.077 1.00 0.00 O ATOM 269 CB ALA A 21 -9.166 -6.782 1.601 1.00 0.00 C ATOM 0 H ALA A 21 -6.898 -6.555 2.753 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.438 -4.901 0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.202 -6.577 1.332 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.686 -7.341 0.797 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.139 -7.370 2.518 1.00 0.00 H new ATOM 275 N PHE A 22 -10.041 -3.773 2.452 1.00 0.00 N ATOM 276 CA PHE A 22 -10.781 -2.917 3.371 1.00 0.00 C ATOM 277 C PHE A 22 -12.285 -3.046 3.145 1.00 0.00 C ATOM 278 O PHE A 22 -12.733 -3.390 2.050 1.00 0.00 O ATOM 279 CB PHE A 22 -10.352 -1.458 3.200 1.00 0.00 C ATOM 280 CG PHE A 22 -8.867 -1.255 3.293 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.051 -1.502 2.201 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.287 -0.819 4.473 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.683 -1.316 2.283 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.920 -0.631 4.561 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.118 -0.881 3.465 1.00 0.00 C ATOM 0 H PHE A 22 -10.285 -3.648 1.470 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.556 -3.239 4.388 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.700 -1.096 2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.842 -0.852 3.962 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.488 -1.844 1.275 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.909 -0.624 5.334 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.058 -1.511 1.424 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.480 -0.289 5.486 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.050 -0.736 3.533 1.00 0.00 H new ATOM 295 N THR A 23 -13.061 -2.769 4.188 1.00 0.00 N ATOM 296 CA THR A 23 -14.513 -2.856 4.105 1.00 0.00 C ATOM 297 C THR A 23 -15.108 -1.578 3.525 1.00 0.00 C ATOM 298 O THR A 23 -16.172 -1.603 2.907 1.00 0.00 O ATOM 299 CB THR A 23 -15.140 -3.119 5.487 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.569 -3.104 5.388 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.686 -2.074 6.495 1.00 0.00 C ATOM 0 H THR A 23 -12.707 -2.482 5.101 1.00 0.00 H new ATOM 0 HA THR A 23 -14.742 -3.693 3.445 1.00 0.00 H new ATOM 0 HB THR A 23 -14.810 -4.100 5.830 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.960 -3.274 6.271 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.142 -2.280 7.463 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.601 -2.108 6.590 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.990 -1.084 6.155 1.00 0.00 H new ATOM 309 N GLN A 24 -14.414 -0.463 3.727 1.00 0.00 N ATOM 310 CA GLN A 24 -14.875 0.825 3.222 1.00 0.00 C ATOM 311 C GLN A 24 -13.808 1.484 2.355 1.00 0.00 C ATOM 312 O GLN A 24 -12.664 1.031 2.307 1.00 0.00 O ATOM 313 CB GLN A 24 -15.246 1.749 4.384 1.00 0.00 C ATOM 314 CG GLN A 24 -16.472 1.291 5.158 1.00 0.00 C ATOM 315 CD GLN A 24 -17.724 1.265 4.304 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.944 0.332 3.532 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.554 2.293 4.439 1.00 0.00 N ATOM 0 H GLN A 24 -13.531 -0.425 4.236 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.759 0.650 2.608 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.400 1.817 5.067 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.425 2.752 3.997 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.291 0.295 5.562 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.630 1.955 6.008 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.332 3.045 5.091 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.413 2.330 3.891 1.00 0.00 H new ATOM 326 N LYS A 25 -14.189 2.556 1.669 1.00 0.00 N ATOM 327 CA LYS A 25 -13.265 3.279 0.803 1.00 0.00 C ATOM 328 C LYS A 25 -12.347 4.183 1.620 1.00 0.00 C ATOM 329 O LYS A 25 -11.125 4.121 1.491 1.00 0.00 O ATOM 330 CB LYS A 25 -14.039 4.113 -0.221 1.00 0.00 C ATOM 331 CG LYS A 25 -15.027 3.303 -1.042 1.00 0.00 C ATOM 332 CD LYS A 25 -16.149 4.174 -1.583 1.00 0.00 C ATOM 333 CE LYS A 25 -17.421 3.370 -1.805 1.00 0.00 C ATOM 334 NZ LYS A 25 -18.632 4.236 -1.803 1.00 0.00 N ATOM 0 H LYS A 25 -15.132 2.944 1.696 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.652 2.547 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.576 4.906 0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.331 4.596 -0.894 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.506 2.823 -1.870 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.447 2.508 -0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.348 4.987 -0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.837 4.630 -2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -17.355 2.841 -2.756 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -17.514 2.614 -1.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -19.478 3.651 -1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -18.710 4.722 -0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -18.556 4.941 -2.564 1.00 0.00 H new ATOM 348 N ALA A 26 -12.944 5.020 2.461 1.00 0.00 N ATOM 349 CA ALA A 26 -12.180 5.933 3.302 1.00 0.00 C ATOM 350 C ALA A 26 -10.960 5.239 3.898 1.00 0.00 C ATOM 351 O ALA A 26 -9.861 5.794 3.908 1.00 0.00 O ATOM 352 CB ALA A 26 -13.062 6.497 4.407 1.00 0.00 C ATOM 0 H ALA A 26 -13.955 5.085 2.578 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.829 6.755 2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.478 7.177 5.027 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.899 7.037 3.964 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.442 5.681 5.022 1.00 0.00 H new ATOM 358 N HIS A 27 -11.161 4.023 4.395 1.00 0.00 N ATOM 359 CA HIS A 27 -10.076 3.253 4.994 1.00 0.00 C ATOM 360 C HIS A 27 -8.927 3.074 4.006 1.00 0.00 C ATOM 361 O HIS A 27 -7.775 3.382 4.314 1.00 0.00 O ATOM 362 CB HIS A 27 -10.585 1.887 5.455 1.00 0.00 C ATOM 363 CG HIS A 27 -11.182 1.903 6.828 1.00 0.00 C ATOM 364 ND1 HIS A 27 -11.292 0.775 7.614 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.701 2.919 7.557 1.00 0.00 C ATOM 366 CE1 HIS A 27 -11.855 1.096 8.765 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.113 2.392 8.756 1.00 0.00 N ATOM 0 H HIS A 27 -12.064 3.549 4.395 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.706 3.805 5.858 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.332 1.529 4.747 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.760 1.175 5.435 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.777 3.952 7.252 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.068 0.415 9.576 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.547 2.916 9.516 1.00 0.00 H new ATOM 375 N LEU A 28 -9.248 2.574 2.818 1.00 0.00 N ATOM 376 CA LEU A 28 -8.243 2.352 1.784 1.00 0.00 C ATOM 377 C LEU A 28 -7.609 3.670 1.350 1.00 0.00 C ATOM 378 O LEU A 28 -6.389 3.826 1.388 1.00 0.00 O ATOM 379 CB LEU A 28 -8.869 1.652 0.577 1.00 0.00 C ATOM 380 CG LEU A 28 -8.035 1.649 -0.705 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.024 0.513 -0.680 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.935 1.538 -1.926 1.00 0.00 C ATOM 0 H LEU A 28 -10.196 2.315 2.547 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.463 1.714 2.201 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.081 0.619 0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.826 2.127 0.363 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.491 2.591 -0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.439 0.526 -1.600 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.359 0.637 0.175 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.548 -0.439 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.325 1.537 -2.829 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.507 0.611 -1.874 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.620 2.386 -1.952 1.00 0.00 H new ATOM 394 N ALA A 29 -8.447 4.617 0.939 1.00 0.00 N ATOM 395 CA ALA A 29 -7.970 5.923 0.502 1.00 0.00 C ATOM 396 C ALA A 29 -7.021 6.532 1.529 1.00 0.00 C ATOM 397 O ALA A 29 -5.940 7.008 1.182 1.00 0.00 O ATOM 398 CB ALA A 29 -9.144 6.856 0.247 1.00 0.00 C ATOM 0 H ALA A 29 -9.460 4.503 0.900 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.419 5.788 -0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.773 7.828 -0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.783 6.433 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.719 6.977 1.165 1.00 0.00 H new ATOM 404 N GLN A 30 -7.432 6.514 2.792 1.00 0.00 N ATOM 405 CA GLN A 30 -6.618 7.067 3.868 1.00 0.00 C ATOM 406 C GLN A 30 -5.373 6.217 4.100 1.00 0.00 C ATOM 407 O GLN A 30 -4.291 6.742 4.365 1.00 0.00 O ATOM 408 CB GLN A 30 -7.435 7.158 5.158 1.00 0.00 C ATOM 409 CG GLN A 30 -8.190 8.469 5.309 1.00 0.00 C ATOM 410 CD GLN A 30 -9.075 8.495 6.540 1.00 0.00 C ATOM 411 OE1 GLN A 30 -9.915 7.616 6.733 1.00 0.00 O ATOM 412 NE2 GLN A 30 -8.890 9.506 7.380 1.00 0.00 N ATOM 0 H GLN A 30 -8.324 6.123 3.096 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.303 8.068 3.574 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.147 6.333 5.186 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.768 7.032 6.011 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.476 9.291 5.362 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.802 8.635 4.423 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.182 10.212 7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.456 9.577 8.226 1.00 0.00 H new ATOM 421 N HIS A 31 -5.533 4.901 3.998 1.00 0.00 N ATOM 422 CA HIS A 31 -4.420 3.979 4.197 1.00 0.00 C ATOM 423 C HIS A 31 -3.219 4.386 3.349 1.00 0.00 C ATOM 424 O HIS A 31 -2.101 4.492 3.852 1.00 0.00 O ATOM 425 CB HIS A 31 -4.845 2.552 3.848 1.00 0.00 C ATOM 426 CG HIS A 31 -3.712 1.683 3.398 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.773 1.162 4.263 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.370 1.242 2.164 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.902 0.440 3.581 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.242 0.472 2.305 1.00 0.00 N ATOM 0 H HIS A 31 -6.421 4.450 3.779 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.131 4.018 5.247 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.316 2.098 4.720 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.599 2.588 3.062 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.754 1.311 5.272 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.888 1.456 1.241 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.056 -0.087 3.996 1.00 0.00 H new ATOM 438 N GLN A 32 -3.458 4.612 2.061 1.00 0.00 N ATOM 439 CA GLN A 32 -2.395 5.006 1.145 1.00 0.00 C ATOM 440 C GLN A 32 -1.417 5.959 1.823 1.00 0.00 C ATOM 441 O GLN A 32 -0.201 5.780 1.742 1.00 0.00 O ATOM 442 CB GLN A 32 -2.986 5.665 -0.103 1.00 0.00 C ATOM 443 CG GLN A 32 -3.636 4.680 -1.061 1.00 0.00 C ATOM 444 CD GLN A 32 -4.152 5.346 -2.321 1.00 0.00 C ATOM 445 OE1 GLN A 32 -3.500 5.313 -3.366 1.00 0.00 O ATOM 446 NE2 GLN A 32 -5.328 5.956 -2.230 1.00 0.00 N ATOM 0 H GLN A 32 -4.378 4.529 1.629 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.853 4.108 0.850 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.726 6.404 0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.197 6.203 -0.628 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.913 3.911 -1.331 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.461 4.178 -0.556 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.834 5.959 -1.344 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.725 6.422 -3.046 1.00 0.00 H new ATOM 455 N LYS A 33 -1.955 6.973 2.492 1.00 0.00 N ATOM 456 CA LYS A 33 -1.130 7.956 3.186 1.00 0.00 C ATOM 457 C LYS A 33 0.100 7.296 3.801 1.00 0.00 C ATOM 458 O LYS A 33 1.214 7.807 3.686 1.00 0.00 O ATOM 459 CB LYS A 33 -1.945 8.657 4.276 1.00 0.00 C ATOM 460 CG LYS A 33 -2.959 9.650 3.733 1.00 0.00 C ATOM 461 CD LYS A 33 -4.102 9.869 4.709 1.00 0.00 C ATOM 462 CE LYS A 33 -3.736 10.888 5.777 1.00 0.00 C ATOM 463 NZ LYS A 33 -3.732 12.277 5.240 1.00 0.00 N ATOM 0 H LYS A 33 -2.959 7.136 2.569 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.798 8.695 2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.466 7.905 4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.264 9.177 4.949 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.466 10.601 3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.354 9.286 2.784 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.984 10.209 4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.364 8.923 5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.445 10.820 6.602 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.752 10.652 6.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.680 12.954 6.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.909 12.406 4.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.604 12.442 4.698 1.00 0.00 H new ATOM 477 N THR A 34 -0.109 6.157 4.455 1.00 0.00 N ATOM 478 CA THR A 34 0.983 5.428 5.087 1.00 0.00 C ATOM 479 C THR A 34 2.090 5.119 4.087 1.00 0.00 C ATOM 480 O THR A 34 3.265 5.387 4.343 1.00 0.00 O ATOM 481 CB THR A 34 0.489 4.110 5.713 1.00 0.00 C ATOM 482 OG1 THR A 34 -0.057 3.260 4.698 1.00 0.00 O ATOM 483 CG2 THR A 34 -0.563 4.377 6.779 1.00 0.00 C ATOM 0 H THR A 34 -1.025 5.720 4.560 1.00 0.00 H new ATOM 0 HA THR A 34 1.378 6.070 5.874 1.00 0.00 H new ATOM 0 HB THR A 34 1.340 3.615 6.182 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.013 3.450 4.592 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.896 3.431 7.206 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.135 4.999 7.565 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.413 4.892 6.331 1.00 0.00 H new ATOM 491 N HIS A 35 1.710 4.555 2.945 1.00 0.00 N ATOM 492 CA HIS A 35 2.672 4.210 1.904 1.00 0.00 C ATOM 493 C HIS A 35 3.450 5.443 1.455 1.00 0.00 C ATOM 494 O HIS A 35 3.026 6.164 0.551 1.00 0.00 O ATOM 495 CB HIS A 35 1.958 3.579 0.709 1.00 0.00 C ATOM 496 CG HIS A 35 1.539 2.160 0.942 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.380 1.205 1.471 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.359 1.537 0.716 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.736 0.054 1.559 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.508 0.229 1.107 1.00 0.00 N ATOM 0 H HIS A 35 0.742 4.327 2.717 1.00 0.00 H new ATOM 0 HA HIS A 35 3.376 3.488 2.318 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.077 4.174 0.467 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.617 3.617 -0.159 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.348 1.362 1.751 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.534 1.985 0.305 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.145 -0.872 1.936 1.00 0.00 H new ATOM 508 N THR A 36 4.592 5.681 2.092 1.00 0.00 N ATOM 509 CA THR A 36 5.429 6.827 1.759 1.00 0.00 C ATOM 510 C THR A 36 6.894 6.423 1.639 1.00 0.00 C ATOM 511 O THR A 36 7.785 7.140 2.091 1.00 0.00 O ATOM 512 CB THR A 36 5.301 7.942 2.815 1.00 0.00 C ATOM 513 OG1 THR A 36 5.526 7.405 4.124 1.00 0.00 O ATOM 514 CG2 THR A 36 3.925 8.588 2.756 1.00 0.00 C ATOM 0 H THR A 36 4.959 5.095 2.842 1.00 0.00 H new ATOM 0 HA THR A 36 5.079 7.204 0.798 1.00 0.00 H new ATOM 0 HB THR A 36 6.051 8.703 2.601 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.801 6.786 4.353 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.858 9.372 3.510 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.768 9.021 1.768 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.161 7.835 2.947 1.00 0.00 H new ATOM 522 N GLY A 37 7.135 5.268 1.025 1.00 0.00 N ATOM 523 CA GLY A 37 8.494 4.789 0.856 1.00 0.00 C ATOM 524 C GLY A 37 9.404 5.831 0.236 1.00 0.00 C ATOM 525 O GLY A 37 10.531 6.027 0.688 1.00 0.00 O ATOM 0 H GLY A 37 6.414 4.657 0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.894 4.492 1.825 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.486 3.898 0.228 1.00 0.00 H new ATOM 529 N GLU A 38 8.914 6.499 -0.804 1.00 0.00 N ATOM 530 CA GLU A 38 9.693 7.525 -1.488 1.00 0.00 C ATOM 531 C GLU A 38 10.084 8.643 -0.526 1.00 0.00 C ATOM 532 O GLU A 38 11.252 9.022 -0.439 1.00 0.00 O ATOM 533 CB GLU A 38 8.898 8.102 -2.661 1.00 0.00 C ATOM 534 CG GLU A 38 9.682 9.103 -3.493 1.00 0.00 C ATOM 535 CD GLU A 38 10.980 8.527 -4.028 1.00 0.00 C ATOM 536 OE1 GLU A 38 10.968 7.365 -4.486 1.00 0.00 O ATOM 537 OE2 GLU A 38 12.005 9.238 -3.988 1.00 0.00 O ATOM 0 H GLU A 38 7.982 6.348 -1.191 1.00 0.00 H new ATOM 0 HA GLU A 38 10.603 7.061 -1.868 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.571 7.285 -3.304 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.000 8.586 -2.277 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.066 9.438 -4.328 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.901 9.982 -2.886 1.00 0.00 H new ATOM 544 N LYS A 39 9.099 9.166 0.196 1.00 0.00 N ATOM 545 CA LYS A 39 9.338 10.240 1.153 1.00 0.00 C ATOM 546 C LYS A 39 9.624 11.555 0.435 1.00 0.00 C ATOM 547 O LYS A 39 10.645 12.204 0.661 1.00 0.00 O ATOM 548 CB LYS A 39 10.509 9.882 2.070 1.00 0.00 C ATOM 549 CG LYS A 39 10.482 10.609 3.404 1.00 0.00 C ATOM 550 CD LYS A 39 9.656 9.855 4.432 1.00 0.00 C ATOM 551 CE LYS A 39 9.999 10.289 5.849 1.00 0.00 C ATOM 552 NZ LYS A 39 9.637 11.712 6.096 1.00 0.00 N ATOM 0 H LYS A 39 8.127 8.863 0.137 1.00 0.00 H new ATOM 0 HA LYS A 39 8.438 10.364 1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.502 8.807 2.251 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.444 10.113 1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.500 10.732 3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.070 11.609 3.267 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.596 10.026 4.245 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.830 8.784 4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.474 9.652 6.561 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.066 10.150 6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.886 11.969 7.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.157 12.322 5.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.615 11.840 5.955 1.00 0.00 H new ATOM 566 N PRO A 40 8.701 11.960 -0.451 1.00 0.00 N ATOM 567 CA PRO A 40 8.832 13.202 -1.218 1.00 0.00 C ATOM 568 C PRO A 40 8.678 14.442 -0.344 1.00 0.00 C ATOM 569 O PRO A 40 8.980 15.556 -0.772 1.00 0.00 O ATOM 570 CB PRO A 40 7.686 13.116 -2.230 1.00 0.00 C ATOM 571 CG PRO A 40 6.678 12.229 -1.586 1.00 0.00 C ATOM 572 CD PRO A 40 7.460 11.236 -0.771 1.00 0.00 C ATOM 0 HA PRO A 40 9.817 13.297 -1.675 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.269 14.101 -2.441 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.027 12.704 -3.180 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.999 12.803 -0.955 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.067 11.724 -2.335 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.922 10.943 0.130 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.660 10.324 -1.333 1.00 0.00 H new ATOM 580 N SER A 41 8.207 14.241 0.882 1.00 0.00 N ATOM 581 CA SER A 41 8.010 15.344 1.816 1.00 0.00 C ATOM 582 C SER A 41 9.313 15.689 2.531 1.00 0.00 C ATOM 583 O SER A 41 9.824 16.802 2.410 1.00 0.00 O ATOM 584 CB SER A 41 6.932 14.987 2.840 1.00 0.00 C ATOM 585 OG SER A 41 6.827 15.986 3.840 1.00 0.00 O ATOM 0 H SER A 41 7.955 13.325 1.252 1.00 0.00 H new ATOM 0 HA SER A 41 7.686 16.216 1.247 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.972 14.870 2.337 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.168 14.029 3.302 1.00 0.00 H new ATOM 0 HG SER A 41 6.130 15.735 4.481 1.00 0.00 H new ATOM 591 N GLY A 42 9.845 14.726 3.277 1.00 0.00 N ATOM 592 CA GLY A 42 11.083 14.946 4.001 1.00 0.00 C ATOM 593 C GLY A 42 11.084 16.258 4.762 1.00 0.00 C ATOM 594 O GLY A 42 11.853 17.172 4.464 1.00 0.00 O ATOM 0 H GLY A 42 9.440 13.797 3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.243 14.124 4.699 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.917 14.936 3.300 1.00 0.00 H new ATOM 598 N PRO A 43 10.204 16.363 5.769 1.00 0.00 N ATOM 599 CA PRO A 43 10.086 17.569 6.594 1.00 0.00 C ATOM 600 C PRO A 43 11.296 17.772 7.500 1.00 0.00 C ATOM 601 O PRO A 43 11.755 18.897 7.695 1.00 0.00 O ATOM 602 CB PRO A 43 8.830 17.306 7.429 1.00 0.00 C ATOM 603 CG PRO A 43 8.719 15.822 7.488 1.00 0.00 C ATOM 604 CD PRO A 43 9.256 15.313 6.179 1.00 0.00 C ATOM 0 HA PRO A 43 10.030 18.474 5.988 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.920 17.736 8.426 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.948 17.751 6.969 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.289 15.421 8.326 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.683 15.514 7.631 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.750 14.348 6.295 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.462 15.178 5.444 1.00 0.00 H new ATOM 612 N SER A 44 11.808 16.676 8.050 1.00 0.00 N ATOM 613 CA SER A 44 12.963 16.734 8.938 1.00 0.00 C ATOM 614 C SER A 44 13.764 15.438 8.874 1.00 0.00 C ATOM 615 O SER A 44 13.200 14.353 8.733 1.00 0.00 O ATOM 616 CB SER A 44 12.513 16.999 10.377 1.00 0.00 C ATOM 617 OG SER A 44 13.548 17.606 11.131 1.00 0.00 O ATOM 0 H SER A 44 11.441 15.737 7.896 1.00 0.00 H new ATOM 0 HA SER A 44 13.603 17.552 8.608 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.635 17.644 10.374 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.218 16.061 10.848 1.00 0.00 H new ATOM 0 HG SER A 44 13.235 17.767 12.046 1.00 0.00 H new ATOM 623 N SER A 45 15.083 15.559 8.978 1.00 0.00 N ATOM 624 CA SER A 45 15.964 14.398 8.927 1.00 0.00 C ATOM 625 C SER A 45 16.298 13.908 10.333 1.00 0.00 C ATOM 626 O SER A 45 17.441 13.559 10.626 1.00 0.00 O ATOM 627 CB SER A 45 17.251 14.740 8.175 1.00 0.00 C ATOM 628 OG SER A 45 18.001 15.723 8.868 1.00 0.00 O ATOM 0 H SER A 45 15.566 16.450 9.098 1.00 0.00 H new ATOM 0 HA SER A 45 15.443 13.601 8.397 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.853 13.840 8.050 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.007 15.102 7.176 1.00 0.00 H new ATOM 0 HG SER A 45 18.820 15.923 8.368 1.00 0.00 H new ATOM 634 N GLY A 46 15.291 13.886 11.201 1.00 0.00 N ATOM 635 CA GLY A 46 15.496 13.438 12.566 1.00 0.00 C ATOM 636 C GLY A 46 14.367 13.852 13.488 1.00 0.00 C ATOM 637 O GLY A 46 14.636 14.400 14.556 1.00 0.00 O ATOM 0 H GLY A 46 14.336 14.171 10.983 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.591 12.352 12.578 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.435 13.845 12.941 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.188 -0.692 1.053 1.00 0.00 ZN