USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 297 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 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= -0.147 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= -0.113 (180deg=-0.64) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -40:sc= 1.08 USER MOD Single : A 20 LYS NZ :NH3+ 158:sc= -0.0512 (180deg=-0.35) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.13 F(o=-2!,f=-0.13) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 34 THR OG1 : rot -50:sc= 1.24 USER MOD Single : A 35 HIS : no HE2:sc= -3.78! C(o=-3.8!,f=-4.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 15:sc= 0.274! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 29.923 13.307 -9.468 1.00 0.00 N ATOM 2 CA GLY A 1 30.012 13.097 -8.034 1.00 0.00 C ATOM 3 C GLY A 1 30.294 11.651 -7.677 1.00 0.00 C ATOM 4 O GLY A 1 31.425 11.183 -7.803 1.00 0.00 O ATOM 0 H1 GLY A 1 29.729 14.310 -9.661 1.00 0.00 H new ATOM 0 H2 GLY A 1 30.822 13.036 -9.915 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.154 12.725 -9.857 1.00 0.00 H new ATOM 0 HA2 GLY A 1 30.800 13.729 -7.625 1.00 0.00 H new ATOM 0 HA3 GLY A 1 29.078 13.408 -7.566 1.00 0.00 H new ATOM 8 N SER A 2 29.263 10.942 -7.228 1.00 0.00 N ATOM 9 CA SER A 2 29.407 9.542 -6.845 1.00 0.00 C ATOM 10 C SER A 2 28.956 8.621 -7.975 1.00 0.00 C ATOM 11 O SER A 2 27.992 8.915 -8.682 1.00 0.00 O ATOM 12 CB SER A 2 28.597 9.252 -5.580 1.00 0.00 C ATOM 13 OG SER A 2 28.915 10.170 -4.549 1.00 0.00 O ATOM 0 H SER A 2 28.319 11.314 -7.121 1.00 0.00 H new ATOM 0 HA SER A 2 30.461 9.352 -6.644 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.532 9.308 -5.806 1.00 0.00 H new ATOM 0 HB3 SER A 2 28.798 8.236 -5.241 1.00 0.00 H new ATOM 0 HG SER A 2 28.383 9.964 -3.752 1.00 0.00 H new ATOM 19 N SER A 3 29.660 7.506 -8.137 1.00 0.00 N ATOM 20 CA SER A 3 29.335 6.543 -9.183 1.00 0.00 C ATOM 21 C SER A 3 28.226 5.600 -8.727 1.00 0.00 C ATOM 22 O SER A 3 27.928 5.502 -7.538 1.00 0.00 O ATOM 23 CB SER A 3 30.578 5.738 -9.568 1.00 0.00 C ATOM 24 OG SER A 3 30.872 4.755 -8.590 1.00 0.00 O ATOM 0 H SER A 3 30.459 7.247 -7.558 1.00 0.00 H new ATOM 0 HA SER A 3 28.984 7.095 -10.055 1.00 0.00 H new ATOM 0 HB2 SER A 3 30.420 5.259 -10.534 1.00 0.00 H new ATOM 0 HB3 SER A 3 31.429 6.409 -9.681 1.00 0.00 H new ATOM 0 HG SER A 3 31.669 4.253 -8.860 1.00 0.00 H new ATOM 30 N GLY A 4 27.617 4.906 -9.685 1.00 0.00 N ATOM 31 CA GLY A 4 26.547 3.980 -9.363 1.00 0.00 C ATOM 32 C GLY A 4 25.332 4.168 -10.250 1.00 0.00 C ATOM 33 O GLY A 4 24.990 5.292 -10.617 1.00 0.00 O ATOM 0 H GLY A 4 27.846 4.969 -10.677 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.912 2.958 -9.464 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.257 4.113 -8.321 1.00 0.00 H new ATOM 37 N SER A 5 24.678 3.064 -10.597 1.00 0.00 N ATOM 38 CA SER A 5 23.497 3.111 -11.451 1.00 0.00 C ATOM 39 C SER A 5 22.249 2.701 -10.675 1.00 0.00 C ATOM 40 O SER A 5 21.300 3.475 -10.550 1.00 0.00 O ATOM 41 CB SER A 5 23.682 2.196 -12.663 1.00 0.00 C ATOM 42 OG SER A 5 24.735 2.655 -13.493 1.00 0.00 O ATOM 0 H SER A 5 24.946 2.126 -10.300 1.00 0.00 H new ATOM 0 HA SER A 5 23.368 4.137 -11.796 1.00 0.00 H new ATOM 0 HB2 SER A 5 23.896 1.181 -12.327 1.00 0.00 H new ATOM 0 HB3 SER A 5 22.755 2.154 -13.236 1.00 0.00 H new ATOM 0 HG SER A 5 24.834 2.052 -14.259 1.00 0.00 H new ATOM 48 N SER A 6 22.258 1.478 -10.156 1.00 0.00 N ATOM 49 CA SER A 6 21.125 0.962 -9.396 1.00 0.00 C ATOM 50 C SER A 6 21.522 -0.283 -8.608 1.00 0.00 C ATOM 51 O SER A 6 22.564 -0.886 -8.861 1.00 0.00 O ATOM 52 CB SER A 6 19.960 0.637 -10.332 1.00 0.00 C ATOM 53 OG SER A 6 18.844 0.151 -9.608 1.00 0.00 O ATOM 0 H SER A 6 23.037 0.826 -10.248 1.00 0.00 H new ATOM 0 HA SER A 6 20.811 1.732 -8.692 1.00 0.00 H new ATOM 0 HB2 SER A 6 19.676 1.531 -10.888 1.00 0.00 H new ATOM 0 HB3 SER A 6 20.274 -0.107 -11.064 1.00 0.00 H new ATOM 0 HG SER A 6 18.112 -0.048 -10.229 1.00 0.00 H new ATOM 59 N GLY A 7 20.682 -0.663 -7.650 1.00 0.00 N ATOM 60 CA GLY A 7 20.961 -1.833 -6.839 1.00 0.00 C ATOM 61 C GLY A 7 20.064 -3.005 -7.185 1.00 0.00 C ATOM 62 O GLY A 7 19.983 -3.415 -8.343 1.00 0.00 O ATOM 0 H GLY A 7 19.813 -0.181 -7.421 1.00 0.00 H new ATOM 0 HA2 GLY A 7 22.003 -2.125 -6.973 1.00 0.00 H new ATOM 0 HA3 GLY A 7 20.834 -1.580 -5.786 1.00 0.00 H new ATOM 66 N THR A 8 19.389 -3.549 -6.177 1.00 0.00 N ATOM 67 CA THR A 8 18.496 -4.683 -6.379 1.00 0.00 C ATOM 68 C THR A 8 17.227 -4.539 -5.546 1.00 0.00 C ATOM 69 O THR A 8 17.288 -4.248 -4.351 1.00 0.00 O ATOM 70 CB THR A 8 19.185 -6.012 -6.019 1.00 0.00 C ATOM 71 OG1 THR A 8 20.429 -6.124 -6.718 1.00 0.00 O ATOM 72 CG2 THR A 8 18.294 -7.196 -6.366 1.00 0.00 C ATOM 0 H THR A 8 19.444 -3.222 -5.212 1.00 0.00 H new ATOM 0 HA THR A 8 18.234 -4.694 -7.437 1.00 0.00 H new ATOM 0 HB THR A 8 19.370 -6.020 -4.945 1.00 0.00 H new ATOM 0 HG1 THR A 8 20.862 -6.971 -6.482 1.00 0.00 H new ATOM 0 HG21 THR A 8 18.802 -8.123 -6.103 1.00 0.00 H new ATOM 0 HG22 THR A 8 17.360 -7.124 -5.809 1.00 0.00 H new ATOM 0 HG23 THR A 8 18.081 -7.190 -7.435 1.00 0.00 H new ATOM 80 N ARG A 9 16.080 -4.746 -6.183 1.00 0.00 N ATOM 81 CA ARG A 9 14.796 -4.639 -5.500 1.00 0.00 C ATOM 82 C ARG A 9 14.741 -5.577 -4.297 1.00 0.00 C ATOM 83 O ARG A 9 14.654 -6.794 -4.452 1.00 0.00 O ATOM 84 CB ARG A 9 13.653 -4.960 -6.463 1.00 0.00 C ATOM 85 CG ARG A 9 13.427 -3.890 -7.519 1.00 0.00 C ATOM 86 CD ARG A 9 12.143 -4.136 -8.296 1.00 0.00 C ATOM 87 NE ARG A 9 11.836 -3.036 -9.207 1.00 0.00 N ATOM 88 CZ ARG A 9 10.658 -2.881 -9.800 1.00 0.00 C ATOM 89 NH1 ARG A 9 9.681 -3.749 -9.578 1.00 0.00 N ATOM 90 NH2 ARG A 9 10.455 -1.855 -10.617 1.00 0.00 N ATOM 0 H ARG A 9 16.013 -4.989 -7.171 1.00 0.00 H new ATOM 0 HA ARG A 9 14.686 -3.614 -5.146 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.862 -5.908 -6.958 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.735 -5.094 -5.891 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.383 -2.911 -7.043 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.272 -3.872 -8.207 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.234 -5.062 -8.864 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.317 -4.270 -7.598 1.00 0.00 H new ATOM 0 HE ARG A 9 12.566 -2.350 -9.398 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.833 -4.538 -8.950 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.777 -3.627 -10.035 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.204 -1.185 -10.790 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.550 -1.737 -11.072 1.00 0.00 H new ATOM 104 N GLU A 10 14.791 -5.000 -3.100 1.00 0.00 N ATOM 105 CA GLU A 10 14.748 -5.785 -1.872 1.00 0.00 C ATOM 106 C GLU A 10 13.375 -6.425 -1.684 1.00 0.00 C ATOM 107 O GLU A 10 13.264 -7.634 -1.480 1.00 0.00 O ATOM 108 CB GLU A 10 15.083 -4.905 -0.666 1.00 0.00 C ATOM 109 CG GLU A 10 15.521 -5.691 0.558 1.00 0.00 C ATOM 110 CD GLU A 10 15.690 -4.815 1.784 1.00 0.00 C ATOM 111 OE1 GLU A 10 16.780 -4.231 1.951 1.00 0.00 O ATOM 112 OE2 GLU A 10 14.730 -4.715 2.577 1.00 0.00 O ATOM 0 H GLU A 10 14.861 -3.993 -2.955 1.00 0.00 H new ATOM 0 HA GLU A 10 15.492 -6.578 -1.951 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.875 -4.209 -0.943 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.209 -4.307 -0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.785 -6.467 0.769 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.463 -6.195 0.343 1.00 0.00 H new ATOM 119 N LYS A 11 12.332 -5.604 -1.752 1.00 0.00 N ATOM 120 CA LYS A 11 10.966 -6.088 -1.590 1.00 0.00 C ATOM 121 C LYS A 11 10.265 -6.201 -2.940 1.00 0.00 C ATOM 122 O LYS A 11 10.428 -5.359 -3.824 1.00 0.00 O ATOM 123 CB LYS A 11 10.178 -5.151 -0.672 1.00 0.00 C ATOM 124 CG LYS A 11 10.243 -5.541 0.795 1.00 0.00 C ATOM 125 CD LYS A 11 11.464 -4.946 1.476 1.00 0.00 C ATOM 126 CE LYS A 11 11.258 -4.818 2.978 1.00 0.00 C ATOM 127 NZ LYS A 11 10.164 -3.864 3.308 1.00 0.00 N ATOM 0 H LYS A 11 12.407 -4.600 -1.918 1.00 0.00 H new ATOM 0 HA LYS A 11 11.009 -7.079 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.560 -4.137 -0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.135 -5.137 -0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.340 -5.202 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.269 -6.627 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.333 -5.573 1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.676 -3.965 1.052 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.025 -5.797 3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.185 -4.484 3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.333 -3.453 4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.140 -3.105 2.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.254 -4.367 3.309 1.00 0.00 H new ATOM 141 N PRO A 12 9.466 -7.266 -3.106 1.00 0.00 N ATOM 142 CA PRO A 12 8.723 -7.513 -4.345 1.00 0.00 C ATOM 143 C PRO A 12 7.594 -6.510 -4.554 1.00 0.00 C ATOM 144 O PRO A 12 7.425 -5.970 -5.647 1.00 0.00 O ATOM 145 CB PRO A 12 8.157 -8.921 -4.144 1.00 0.00 C ATOM 146 CG PRO A 12 8.073 -9.088 -2.666 1.00 0.00 C ATOM 147 CD PRO A 12 9.226 -8.310 -2.095 1.00 0.00 C ATOM 0 HA PRO A 12 9.357 -7.415 -5.227 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.177 -9.024 -4.610 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.804 -9.675 -4.592 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.123 -8.714 -2.284 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.136 -10.140 -2.388 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.979 -7.880 -1.124 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.104 -8.940 -1.951 1.00 0.00 H new ATOM 155 N TYR A 13 6.824 -6.265 -3.499 1.00 0.00 N ATOM 156 CA TYR A 13 5.709 -5.327 -3.568 1.00 0.00 C ATOM 157 C TYR A 13 6.195 -3.890 -3.406 1.00 0.00 C ATOM 158 O TYR A 13 6.953 -3.580 -2.488 1.00 0.00 O ATOM 159 CB TYR A 13 4.675 -5.652 -2.489 1.00 0.00 C ATOM 160 CG TYR A 13 4.107 -7.049 -2.596 1.00 0.00 C ATOM 161 CD1 TYR A 13 3.079 -7.336 -3.485 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.599 -8.083 -1.808 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.556 -8.611 -3.585 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.084 -9.361 -1.903 1.00 0.00 C ATOM 165 CZ TYR A 13 3.062 -9.620 -2.792 1.00 0.00 C ATOM 166 OH TYR A 13 2.545 -10.892 -2.890 1.00 0.00 O ATOM 0 H TYR A 13 6.951 -6.703 -2.586 1.00 0.00 H new ATOM 0 HA TYR A 13 5.244 -5.426 -4.549 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.135 -5.530 -1.508 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.859 -4.932 -2.550 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.682 -6.549 -4.109 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.398 -7.884 -1.109 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.755 -8.817 -4.280 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.479 -10.153 -1.285 1.00 0.00 H new ATOM 0 HH TYR A 13 3.012 -11.484 -2.264 1.00 0.00 H new ATOM 176 N GLU A 14 5.752 -3.018 -4.306 1.00 0.00 N ATOM 177 CA GLU A 14 6.142 -1.613 -4.264 1.00 0.00 C ATOM 178 C GLU A 14 4.917 -0.707 -4.339 1.00 0.00 C ATOM 179 O GLU A 14 3.852 -1.119 -4.801 1.00 0.00 O ATOM 180 CB GLU A 14 7.099 -1.292 -5.413 1.00 0.00 C ATOM 181 CG GLU A 14 8.566 -1.367 -5.023 1.00 0.00 C ATOM 182 CD GLU A 14 9.452 -1.814 -6.170 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.839 -0.954 -6.989 1.00 0.00 O ATOM 184 OE2 GLU A 14 9.759 -3.022 -6.248 1.00 0.00 O ATOM 0 H GLU A 14 5.124 -3.259 -5.072 1.00 0.00 H new ATOM 0 HA GLU A 14 6.650 -1.431 -3.317 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.914 -1.986 -6.233 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.882 -0.291 -5.787 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.896 -0.389 -4.674 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.681 -2.059 -4.189 1.00 0.00 H new ATOM 191 N CYS A 15 5.075 0.531 -3.882 1.00 0.00 N ATOM 192 CA CYS A 15 3.984 1.497 -3.895 1.00 0.00 C ATOM 193 C CYS A 15 3.962 2.276 -5.208 1.00 0.00 C ATOM 194 O CYS A 15 4.964 2.870 -5.605 1.00 0.00 O ATOM 195 CB CYS A 15 4.117 2.465 -2.718 1.00 0.00 C ATOM 196 SG CYS A 15 2.659 3.525 -2.458 1.00 0.00 S ATOM 0 H CYS A 15 5.950 0.889 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 15 3.046 0.949 -3.802 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.303 1.892 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.989 3.098 -2.879 1.00 0.00 H new ATOM 201 N SER A 16 2.813 2.267 -5.876 1.00 0.00 N ATOM 202 CA SER A 16 2.662 2.968 -7.145 1.00 0.00 C ATOM 203 C SER A 16 2.321 4.438 -6.916 1.00 0.00 C ATOM 204 O SER A 16 1.776 5.103 -7.796 1.00 0.00 O ATOM 205 CB SER A 16 1.572 2.306 -7.991 1.00 0.00 C ATOM 206 OG SER A 16 1.448 2.942 -9.251 1.00 0.00 O ATOM 0 H SER A 16 1.973 1.782 -5.559 1.00 0.00 H new ATOM 0 HA SER A 16 3.611 2.911 -7.679 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.808 1.252 -8.134 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.620 2.350 -7.462 1.00 0.00 H new ATOM 0 HG SER A 16 1.540 3.911 -9.139 1.00 0.00 H new ATOM 212 N GLU A 17 2.647 4.936 -5.727 1.00 0.00 N ATOM 213 CA GLU A 17 2.375 6.326 -5.382 1.00 0.00 C ATOM 214 C GLU A 17 3.671 7.080 -5.100 1.00 0.00 C ATOM 215 O GLU A 17 3.835 8.231 -5.509 1.00 0.00 O ATOM 216 CB GLU A 17 1.453 6.401 -4.163 1.00 0.00 C ATOM 217 CG GLU A 17 0.259 5.465 -4.245 1.00 0.00 C ATOM 218 CD GLU A 17 -0.932 6.097 -4.939 1.00 0.00 C ATOM 219 OE1 GLU A 17 -1.171 7.304 -4.724 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.625 5.386 -5.696 1.00 0.00 O ATOM 0 H GLU A 17 3.099 4.398 -4.988 1.00 0.00 H new ATOM 0 HA GLU A 17 1.880 6.795 -6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.028 6.165 -3.268 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.095 7.424 -4.051 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.548 4.560 -4.779 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.030 5.162 -3.239 1.00 0.00 H new ATOM 227 N CYS A 18 4.590 6.425 -4.399 1.00 0.00 N ATOM 228 CA CYS A 18 5.871 7.032 -4.061 1.00 0.00 C ATOM 229 C CYS A 18 7.026 6.103 -4.425 1.00 0.00 C ATOM 230 O CYS A 18 8.056 6.545 -4.931 1.00 0.00 O ATOM 231 CB CYS A 18 5.923 7.366 -2.569 1.00 0.00 C ATOM 232 SG CYS A 18 5.680 5.929 -1.476 1.00 0.00 S ATOM 0 H CYS A 18 4.471 5.473 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 18 5.972 7.952 -4.637 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.887 7.822 -2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.159 8.111 -2.348 1.00 0.00 H new ATOM 237 N GLY A 19 6.845 4.812 -4.163 1.00 0.00 N ATOM 238 CA GLY A 19 7.879 3.841 -4.470 1.00 0.00 C ATOM 239 C GLY A 19 8.159 2.906 -3.310 1.00 0.00 C ATOM 240 O GLY A 19 9.027 2.037 -3.398 1.00 0.00 O ATOM 0 H GLY A 19 6.001 4.421 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.578 3.256 -5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.796 4.365 -4.740 1.00 0.00 H new ATOM 244 N LYS A 20 7.424 3.085 -2.218 1.00 0.00 N ATOM 245 CA LYS A 20 7.597 2.252 -1.034 1.00 0.00 C ATOM 246 C LYS A 20 7.761 0.785 -1.420 1.00 0.00 C ATOM 247 O LYS A 20 7.457 0.393 -2.546 1.00 0.00 O ATOM 248 CB LYS A 20 6.401 2.412 -0.093 1.00 0.00 C ATOM 249 CG LYS A 20 6.763 2.289 1.377 1.00 0.00 C ATOM 250 CD LYS A 20 7.084 3.643 1.987 1.00 0.00 C ATOM 251 CE LYS A 20 8.105 3.522 3.108 1.00 0.00 C ATOM 252 NZ LYS A 20 9.451 3.147 2.594 1.00 0.00 N ATOM 0 H LYS A 20 6.702 3.800 -2.128 1.00 0.00 H new ATOM 0 HA LYS A 20 8.502 2.578 -0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.942 3.385 -0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.653 1.658 -0.339 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.936 1.831 1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.622 1.626 1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.468 4.309 1.214 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.170 4.095 2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.171 4.470 3.643 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.769 2.774 3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.177 3.429 3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.493 2.118 2.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.625 3.632 1.690 1.00 0.00 H new ATOM 266 N ALA A 21 8.241 -0.020 -0.478 1.00 0.00 N ATOM 267 CA ALA A 21 8.441 -1.444 -0.719 1.00 0.00 C ATOM 268 C ALA A 21 7.816 -2.282 0.391 1.00 0.00 C ATOM 269 O ALA A 21 7.650 -1.813 1.518 1.00 0.00 O ATOM 270 CB ALA A 21 9.925 -1.754 -0.845 1.00 0.00 C ATOM 0 H ALA A 21 8.499 0.289 0.459 1.00 0.00 H new ATOM 0 HA ALA A 21 7.946 -1.702 -1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.060 -2.821 -1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.345 -1.190 -1.678 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.435 -1.474 0.077 1.00 0.00 H new ATOM 276 N PHE A 22 7.470 -3.523 0.066 1.00 0.00 N ATOM 277 CA PHE A 22 6.861 -4.426 1.035 1.00 0.00 C ATOM 278 C PHE A 22 7.101 -5.882 0.648 1.00 0.00 C ATOM 279 O PHE A 22 7.271 -6.203 -0.529 1.00 0.00 O ATOM 280 CB PHE A 22 5.359 -4.156 1.143 1.00 0.00 C ATOM 281 CG PHE A 22 5.019 -2.697 1.251 1.00 0.00 C ATOM 282 CD1 PHE A 22 4.926 -1.907 0.117 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.792 -2.116 2.489 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.612 -0.565 0.214 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.478 -0.774 2.591 1.00 0.00 C ATOM 286 CZ PHE A 22 4.389 0.003 1.453 1.00 0.00 C ATOM 0 H PHE A 22 7.601 -3.926 -0.862 1.00 0.00 H new ATOM 0 HA PHE A 22 7.326 -4.245 2.004 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.859 -4.574 0.269 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.966 -4.678 2.015 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.101 -2.345 -0.854 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.861 -2.718 3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.541 0.039 -0.678 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.302 -0.333 3.561 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.146 1.052 1.532 1.00 0.00 H new ATOM 296 N ILE A 23 7.115 -6.759 1.646 1.00 0.00 N ATOM 297 CA ILE A 23 7.334 -8.181 1.410 1.00 0.00 C ATOM 298 C ILE A 23 6.023 -8.895 1.099 1.00 0.00 C ATOM 299 O ILE A 23 5.985 -9.820 0.288 1.00 0.00 O ATOM 300 CB ILE A 23 7.998 -8.857 2.624 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.276 -8.112 3.014 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.302 -10.316 2.316 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.708 -8.361 4.443 1.00 0.00 C ATOM 0 H ILE A 23 6.977 -6.510 2.626 1.00 0.00 H new ATOM 0 HA ILE A 23 8.000 -8.259 0.551 1.00 0.00 H new ATOM 0 HB ILE A 23 7.307 -8.819 3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.081 -8.411 2.342 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.122 -7.043 2.871 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.771 -10.781 3.183 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.375 -10.839 2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.978 -10.375 1.463 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.620 -7.802 4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.921 -8.036 5.123 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.895 -9.425 4.587 1.00 0.00 H new ATOM 315 N ARG A 24 4.949 -8.457 1.748 1.00 0.00 N ATOM 316 CA ARG A 24 3.635 -9.053 1.541 1.00 0.00 C ATOM 317 C ARG A 24 2.629 -8.005 1.074 1.00 0.00 C ATOM 318 O ARG A 24 2.534 -6.922 1.650 1.00 0.00 O ATOM 319 CB ARG A 24 3.140 -9.711 2.830 1.00 0.00 C ATOM 320 CG ARG A 24 4.070 -10.791 3.358 1.00 0.00 C ATOM 321 CD ARG A 24 3.749 -12.148 2.750 1.00 0.00 C ATOM 322 NE ARG A 24 4.097 -13.246 3.648 1.00 0.00 N ATOM 323 CZ ARG A 24 5.346 -13.612 3.912 1.00 0.00 C ATOM 324 NH1 ARG A 24 6.361 -12.971 3.349 1.00 0.00 N ATOM 325 NH2 ARG A 24 5.582 -14.622 4.740 1.00 0.00 N ATOM 0 H ARG A 24 4.963 -7.691 2.422 1.00 0.00 H new ATOM 0 HA ARG A 24 3.728 -9.813 0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.016 -8.944 3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.156 -10.146 2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.103 -10.525 3.133 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.985 -10.848 4.443 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.686 -12.197 2.513 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.291 -12.262 1.811 1.00 0.00 H new ATOM 0 HE ARG A 24 3.339 -13.760 4.097 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.183 -12.195 2.712 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.319 -13.254 3.553 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.804 -15.118 5.174 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.542 -14.902 4.942 1.00 0.00 H new ATOM 339 N ASN A 25 1.881 -8.335 0.026 1.00 0.00 N ATOM 340 CA ASN A 25 0.883 -7.421 -0.519 1.00 0.00 C ATOM 341 C ASN A 25 0.103 -6.738 0.599 1.00 0.00 C ATOM 342 O ASN A 25 0.061 -5.510 0.681 1.00 0.00 O ATOM 343 CB ASN A 25 -0.078 -8.174 -1.441 1.00 0.00 C ATOM 344 CG ASN A 25 -0.662 -7.282 -2.519 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.852 -6.008 -2.195 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -0.940 -7.733 -3.631 1.00 0.00 N flip ATOM 0 H ASN A 25 1.947 -9.228 -0.463 1.00 0.00 H new ATOM 0 HA ASN A 25 1.403 -6.655 -1.095 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.448 -9.007 -1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.887 -8.600 -0.848 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.777 -8.719 -3.837 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.333 -7.121 -4.346 1.00 0.00 H new ATOM 353 N SER A 26 -0.513 -7.542 1.460 1.00 0.00 N ATOM 354 CA SER A 26 -1.295 -7.015 2.572 1.00 0.00 C ATOM 355 C SER A 26 -0.588 -5.828 3.220 1.00 0.00 C ATOM 356 O SER A 26 -1.231 -4.881 3.672 1.00 0.00 O ATOM 357 CB SER A 26 -1.540 -8.108 3.615 1.00 0.00 C ATOM 358 OG SER A 26 -2.349 -9.144 3.087 1.00 0.00 O ATOM 0 H SER A 26 -0.486 -8.560 1.409 1.00 0.00 H new ATOM 0 HA SER A 26 -2.254 -6.675 2.180 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.586 -8.520 3.946 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.022 -7.677 4.492 1.00 0.00 H new ATOM 0 HG SER A 26 -2.489 -9.831 3.772 1.00 0.00 H new ATOM 364 N GLN A 27 0.739 -5.888 3.260 1.00 0.00 N ATOM 365 CA GLN A 27 1.534 -4.819 3.852 1.00 0.00 C ATOM 366 C GLN A 27 1.482 -3.561 2.992 1.00 0.00 C ATOM 367 O GLN A 27 1.225 -2.465 3.492 1.00 0.00 O ATOM 368 CB GLN A 27 2.985 -5.272 4.028 1.00 0.00 C ATOM 369 CG GLN A 27 3.126 -6.582 4.784 1.00 0.00 C ATOM 370 CD GLN A 27 3.257 -6.381 6.281 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.541 -5.574 6.875 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.173 -7.117 6.900 1.00 0.00 N ATOM 0 H GLN A 27 1.286 -6.665 2.890 1.00 0.00 H new ATOM 0 HA GLN A 27 1.112 -4.585 4.830 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.445 -5.378 3.046 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.538 -4.496 4.557 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.259 -7.210 4.580 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.001 -7.118 4.415 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.744 -7.773 6.368 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.305 -7.026 7.907 1.00 0.00 H new ATOM 381 N LEU A 28 1.726 -3.725 1.697 1.00 0.00 N ATOM 382 CA LEU A 28 1.708 -2.602 0.766 1.00 0.00 C ATOM 383 C LEU A 28 0.356 -1.896 0.792 1.00 0.00 C ATOM 384 O LEU A 28 0.280 -0.686 1.010 1.00 0.00 O ATOM 385 CB LEU A 28 2.017 -3.084 -0.652 1.00 0.00 C ATOM 386 CG LEU A 28 1.560 -2.167 -1.787 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.350 -0.868 -1.774 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.705 -2.868 -3.130 1.00 0.00 C ATOM 0 H LEU A 28 1.939 -4.625 1.267 1.00 0.00 H new ATOM 0 HA LEU A 28 2.475 -1.892 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.094 -3.227 -0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.553 -4.060 -0.792 1.00 0.00 H new ATOM 0 HG LEU A 28 0.507 -1.930 -1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.011 -0.228 -2.589 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.196 -0.358 -0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.410 -1.086 -1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.375 -2.201 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.750 -3.135 -3.290 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.094 -3.771 -3.137 1.00 0.00 H new ATOM 400 N ILE A 29 -0.709 -2.660 0.572 1.00 0.00 N ATOM 401 CA ILE A 29 -2.058 -2.108 0.574 1.00 0.00 C ATOM 402 C ILE A 29 -2.264 -1.163 1.753 1.00 0.00 C ATOM 403 O ILE A 29 -2.685 -0.019 1.580 1.00 0.00 O ATOM 404 CB ILE A 29 -3.122 -3.220 0.629 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.007 -4.127 -0.598 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.515 -2.616 0.721 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.680 -5.470 -0.421 1.00 0.00 C ATOM 0 H ILE A 29 -0.664 -3.663 0.390 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.173 -1.553 -0.357 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.950 -3.824 1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.446 -3.620 -1.457 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.953 -4.285 -0.826 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.256 -3.414 0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.589 -2.009 1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.699 -1.991 -0.153 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.559 -6.060 -1.329 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.225 -5.997 0.418 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.742 -5.322 -0.224 1.00 0.00 H new ATOM 419 N VAL A 30 -1.963 -1.650 2.953 1.00 0.00 N ATOM 420 CA VAL A 30 -2.112 -0.848 4.162 1.00 0.00 C ATOM 421 C VAL A 30 -1.479 0.528 3.991 1.00 0.00 C ATOM 422 O VAL A 30 -1.993 1.527 4.494 1.00 0.00 O ATOM 423 CB VAL A 30 -1.477 -1.546 5.380 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.620 -0.684 6.624 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.103 -2.916 5.595 1.00 0.00 C ATOM 0 H VAL A 30 -1.615 -2.595 3.114 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.182 -0.733 4.335 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.414 -1.685 5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.166 -1.193 7.474 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.120 0.271 6.464 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.677 -0.511 6.827 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.643 -3.395 6.459 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.173 -2.804 5.770 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.942 -3.532 4.710 1.00 0.00 H new ATOM 435 N HIS A 31 -0.358 0.573 3.278 1.00 0.00 N ATOM 436 CA HIS A 31 0.347 1.827 3.039 1.00 0.00 C ATOM 437 C HIS A 31 -0.395 2.680 2.013 1.00 0.00 C ATOM 438 O HIS A 31 -0.472 3.901 2.147 1.00 0.00 O ATOM 439 CB HIS A 31 1.771 1.553 2.557 1.00 0.00 C ATOM 440 CG HIS A 31 2.503 2.785 2.120 1.00 0.00 C ATOM 441 ND1 HIS A 31 2.873 3.789 2.989 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.936 3.170 0.896 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.499 4.740 2.319 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.551 4.388 1.047 1.00 0.00 N ATOM 0 H HIS A 31 0.082 -0.245 2.856 1.00 0.00 H new ATOM 0 HA HIS A 31 0.390 2.376 3.980 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.331 1.073 3.359 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.735 0.848 1.727 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.692 3.796 3.993 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.819 2.621 -0.027 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.900 5.650 2.740 1.00 0.00 H new ATOM 452 N GLN A 32 -0.937 2.027 0.990 1.00 0.00 N ATOM 453 CA GLN A 32 -1.670 2.726 -0.059 1.00 0.00 C ATOM 454 C GLN A 32 -2.878 3.458 0.516 1.00 0.00 C ATOM 455 O GLN A 32 -3.323 4.468 -0.030 1.00 0.00 O ATOM 456 CB GLN A 32 -2.122 1.741 -1.138 1.00 0.00 C ATOM 457 CG GLN A 32 -0.977 1.170 -1.959 1.00 0.00 C ATOM 458 CD GLN A 32 -1.439 0.585 -3.279 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.497 -0.040 -3.357 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.647 0.786 -4.325 1.00 0.00 N ATOM 0 H GLN A 32 -0.882 1.016 0.865 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.001 3.462 -0.506 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.664 0.921 -0.666 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.822 2.243 -1.806 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.246 1.955 -2.150 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.471 0.397 -1.381 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.221 1.310 -4.214 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.906 0.416 -5.240 1.00 0.00 H new ATOM 469 N ARG A 33 -3.405 2.941 1.622 1.00 0.00 N ATOM 470 CA ARG A 33 -4.563 3.545 2.270 1.00 0.00 C ATOM 471 C ARG A 33 -4.301 5.013 2.594 1.00 0.00 C ATOM 472 O ARG A 33 -5.192 5.855 2.477 1.00 0.00 O ATOM 473 CB ARG A 33 -4.912 2.783 3.550 1.00 0.00 C ATOM 474 CG ARG A 33 -5.202 1.308 3.321 1.00 0.00 C ATOM 475 CD ARG A 33 -6.041 0.724 4.447 1.00 0.00 C ATOM 476 NE ARG A 33 -7.428 1.178 4.389 1.00 0.00 N ATOM 477 CZ ARG A 33 -8.379 0.741 5.207 1.00 0.00 C ATOM 478 NH1 ARG A 33 -8.095 -0.155 6.141 1.00 0.00 N ATOM 479 NH2 ARG A 33 -9.618 1.202 5.091 1.00 0.00 N ATOM 0 H ARG A 33 -3.049 2.106 2.087 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.405 3.488 1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.086 2.877 4.255 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.782 3.248 4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.725 1.182 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.263 0.759 3.243 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.013 -0.364 4.393 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.607 1.006 5.406 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.680 1.868 3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.144 -0.511 6.234 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.828 -0.488 6.767 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.840 1.892 4.374 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.348 0.866 5.719 1.00 0.00 H new ATOM 493 N THR A 34 -3.073 5.313 3.003 1.00 0.00 N ATOM 494 CA THR A 34 -2.693 6.677 3.346 1.00 0.00 C ATOM 495 C THR A 34 -2.739 7.585 2.122 1.00 0.00 C ATOM 496 O THR A 34 -3.160 8.739 2.208 1.00 0.00 O ATOM 497 CB THR A 34 -1.281 6.731 3.958 1.00 0.00 C ATOM 498 OG1 THR A 34 -0.304 6.392 2.968 1.00 0.00 O ATOM 499 CG2 THR A 34 -1.166 5.778 5.138 1.00 0.00 C ATOM 0 H THR A 34 -2.324 4.629 3.105 1.00 0.00 H new ATOM 0 HA THR A 34 -3.414 7.029 4.084 1.00 0.00 H new ATOM 0 HB THR A 34 -1.101 7.746 4.312 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.565 5.559 2.522 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.160 5.834 5.554 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.891 6.057 5.903 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.365 4.760 4.804 1.00 0.00 H new ATOM 507 N HIS A 35 -2.304 7.056 0.983 1.00 0.00 N ATOM 508 CA HIS A 35 -2.296 7.819 -0.260 1.00 0.00 C ATOM 509 C HIS A 35 -3.719 8.136 -0.712 1.00 0.00 C ATOM 510 O HIS A 35 -3.992 9.223 -1.220 1.00 0.00 O ATOM 511 CB HIS A 35 -1.562 7.045 -1.355 1.00 0.00 C ATOM 512 CG HIS A 35 -0.085 7.293 -1.377 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.471 8.484 -1.795 1.00 0.00 N ATOM 514 CD2 HIS A 35 0.952 6.497 -1.027 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.787 8.408 -1.704 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.104 7.213 -1.240 1.00 0.00 N ATOM 0 H HIS A 35 -1.953 6.102 0.895 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.773 8.758 -0.077 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.741 5.979 -1.217 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.982 7.316 -2.324 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.052 9.296 -2.123 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.886 5.487 -0.650 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.485 9.190 -1.965 1.00 0.00 H new ATOM 524 N SER A 36 -4.621 7.178 -0.524 1.00 0.00 N ATOM 525 CA SER A 36 -6.015 7.353 -0.916 1.00 0.00 C ATOM 526 C SER A 36 -6.551 8.697 -0.431 1.00 0.00 C ATOM 527 O SER A 36 -6.160 9.189 0.626 1.00 0.00 O ATOM 528 CB SER A 36 -6.871 6.217 -0.354 1.00 0.00 C ATOM 529 OG SER A 36 -7.991 5.964 -1.185 1.00 0.00 O ATOM 0 H SER A 36 -4.412 6.273 -0.103 1.00 0.00 H new ATOM 0 HA SER A 36 -6.066 7.333 -2.005 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.268 5.313 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.209 6.475 0.650 1.00 0.00 H new ATOM 0 HG SER A 36 -8.521 5.233 -0.805 1.00 0.00 H new ATOM 535 N GLY A 37 -7.451 9.285 -1.213 1.00 0.00 N ATOM 536 CA GLY A 37 -8.027 10.566 -0.848 1.00 0.00 C ATOM 537 C GLY A 37 -6.993 11.673 -0.796 1.00 0.00 C ATOM 538 O GLY A 37 -7.023 12.517 0.099 1.00 0.00 O ATOM 0 H GLY A 37 -7.792 8.897 -2.093 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.802 10.831 -1.567 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.511 10.479 0.125 1.00 0.00 H new ATOM 542 N GLU A 38 -6.074 11.668 -1.757 1.00 0.00 N ATOM 543 CA GLU A 38 -5.025 12.679 -1.814 1.00 0.00 C ATOM 544 C GLU A 38 -4.636 12.979 -3.259 1.00 0.00 C ATOM 545 O GLU A 38 -4.396 12.067 -4.050 1.00 0.00 O ATOM 546 CB GLU A 38 -3.796 12.215 -1.030 1.00 0.00 C ATOM 547 CG GLU A 38 -2.697 13.261 -0.945 1.00 0.00 C ATOM 548 CD GLU A 38 -1.557 12.838 -0.039 1.00 0.00 C ATOM 549 OE1 GLU A 38 -1.674 13.032 1.190 1.00 0.00 O ATOM 550 OE2 GLU A 38 -0.549 12.314 -0.557 1.00 0.00 O ATOM 0 H GLU A 38 -6.035 10.976 -2.505 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.412 13.593 -1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.102 11.939 -0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.395 11.316 -1.498 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.308 13.456 -1.945 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.119 14.197 -0.579 1.00 0.00 H new ATOM 557 N SER A 39 -4.577 14.263 -3.596 1.00 0.00 N ATOM 558 CA SER A 39 -4.222 14.684 -4.946 1.00 0.00 C ATOM 559 C SER A 39 -2.796 14.263 -5.289 1.00 0.00 C ATOM 560 O SER A 39 -1.833 14.760 -4.707 1.00 0.00 O ATOM 561 CB SER A 39 -4.365 16.201 -5.085 1.00 0.00 C ATOM 562 OG SER A 39 -5.662 16.627 -4.705 1.00 0.00 O ATOM 0 H SER A 39 -4.771 15.030 -2.952 1.00 0.00 H new ATOM 0 HA SER A 39 -4.904 14.197 -5.643 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.619 16.698 -4.465 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.170 16.495 -6.116 1.00 0.00 H new ATOM 0 HG SER A 39 -5.728 17.600 -4.801 1.00 0.00 H new ATOM 568 N GLY A 40 -2.670 13.342 -6.239 1.00 0.00 N ATOM 569 CA GLY A 40 -1.359 12.868 -6.644 1.00 0.00 C ATOM 570 C GLY A 40 -1.297 12.523 -8.119 1.00 0.00 C ATOM 571 O GLY A 40 -1.074 13.382 -8.971 1.00 0.00 O ATOM 0 H GLY A 40 -3.452 12.915 -6.736 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.615 13.633 -6.421 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.097 11.988 -6.057 1.00 0.00 H new ATOM 575 N PRO A 41 -1.498 11.235 -8.438 1.00 0.00 N ATOM 576 CA PRO A 41 -1.468 10.748 -9.820 1.00 0.00 C ATOM 577 C PRO A 41 -2.661 11.236 -10.633 1.00 0.00 C ATOM 578 O PRO A 41 -3.716 11.547 -10.079 1.00 0.00 O ATOM 579 CB PRO A 41 -1.516 9.226 -9.661 1.00 0.00 C ATOM 580 CG PRO A 41 -2.182 9.004 -8.347 1.00 0.00 C ATOM 581 CD PRO A 41 -1.769 10.156 -7.473 1.00 0.00 C ATOM 0 HA PRO A 41 -0.591 11.107 -10.359 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.076 8.761 -10.472 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.515 8.795 -9.676 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.266 8.969 -8.460 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.876 8.053 -7.910 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.557 10.432 -6.772 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.886 9.915 -6.881 1.00 0.00 H new ATOM 589 N SER A 42 -2.488 11.302 -11.949 1.00 0.00 N ATOM 590 CA SER A 42 -3.551 11.756 -12.838 1.00 0.00 C ATOM 591 C SER A 42 -4.830 10.958 -12.608 1.00 0.00 C ATOM 592 O SER A 42 -4.843 9.734 -12.737 1.00 0.00 O ATOM 593 CB SER A 42 -3.113 11.629 -14.298 1.00 0.00 C ATOM 594 OG SER A 42 -3.998 12.325 -15.159 1.00 0.00 O ATOM 0 H SER A 42 -1.622 11.047 -12.423 1.00 0.00 H new ATOM 0 HA SER A 42 -3.753 12.804 -12.616 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.103 12.023 -14.414 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.079 10.577 -14.580 1.00 0.00 H new ATOM 0 HG SER A 42 -3.695 12.230 -16.086 1.00 0.00 H new ATOM 600 N SER A 43 -5.906 11.660 -12.266 1.00 0.00 N ATOM 601 CA SER A 43 -7.190 11.018 -12.013 1.00 0.00 C ATOM 602 C SER A 43 -8.291 12.058 -11.831 1.00 0.00 C ATOM 603 O SER A 43 -8.173 12.967 -11.011 1.00 0.00 O ATOM 604 CB SER A 43 -7.104 10.128 -10.772 1.00 0.00 C ATOM 605 OG SER A 43 -7.090 10.904 -9.587 1.00 0.00 O ATOM 0 H SER A 43 -5.913 12.674 -12.158 1.00 0.00 H new ATOM 0 HA SER A 43 -7.436 10.401 -12.877 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.952 9.444 -10.752 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.203 9.517 -10.821 1.00 0.00 H new ATOM 0 HG SER A 43 -7.376 11.819 -9.792 1.00 0.00 H new ATOM 611 N GLY A 44 -9.364 11.917 -12.604 1.00 0.00 N ATOM 612 CA GLY A 44 -10.472 12.850 -12.514 1.00 0.00 C ATOM 613 C GLY A 44 -10.958 13.036 -11.090 1.00 0.00 C ATOM 614 O GLY A 44 -11.235 14.168 -10.695 1.00 0.00 O ATOM 0 H GLY A 44 -9.485 11.173 -13.291 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.165 13.814 -12.919 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -11.295 12.492 -13.132 1.00 0.00 H new TER 618 GLY A 44 HETATM 619 ZN ZN A 201 3.458 5.319 -1.130 1.00 0.00 ZN