USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 486 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 45 HIS HD1 : A 45 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 62 SER OG : rot 30:sc= 0.0802 USER MOD Set 1.2: A 66 SER OG : rot 180:sc= 0 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 -12:sc= 0.663 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 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= -0.0229 (180deg=-0.249) USER MOD Single : A 12 GLN : amide:sc= -3.9! C(o=-3.9!,f=-5.6!) USER MOD Single : A 13 LYS NZ :NH3+ -159:sc= -0.124 (180deg=-0.53) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.25) USER MOD Single : A 22 GLN : amide:sc= -0.99 X(o=-0.99,f=-1.2) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.439 X(o=-0.44,f=-0.39) USER MOD Single : A 30 GLN : amide:sc= -2.88! C(o=-2.9!,f=-3.3!) USER MOD Single : A 34 SER OG : rot -111:sc= 1.33 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 150:sc= -0.378 (180deg=-1.48!) USER MOD Single : A 50 GLN : amide:sc= -0.106 K(o=-0.11,f=-1.2) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HE2:sc= -1.79 K(o=-1.8,f=-7.8!) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.939 -32.022 -10.236 1.00 0.00 N ATOM 2 CA GLY A 1 0.500 -31.840 -10.195 1.00 0.00 C ATOM 3 C GLY A 1 -0.049 -31.880 -8.782 1.00 0.00 C ATOM 4 O GLY A 1 0.172 -30.959 -7.996 1.00 0.00 O ATOM 0 H1 GLY A 1 2.265 -31.987 -11.223 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.400 -31.265 -9.691 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.184 -32.944 -9.823 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.244 -30.885 -10.654 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.021 -32.618 -10.790 1.00 0.00 H new ATOM 8 N SER A 2 -0.769 -32.950 -8.459 1.00 0.00 N ATOM 9 CA SER A 2 -1.357 -33.104 -7.134 1.00 0.00 C ATOM 10 C SER A 2 -0.276 -33.353 -6.086 1.00 0.00 C ATOM 11 O SER A 2 0.662 -34.117 -6.315 1.00 0.00 O ATOM 12 CB SER A 2 -2.362 -34.257 -7.129 1.00 0.00 C ATOM 13 OG SER A 2 -3.606 -33.852 -7.674 1.00 0.00 O ATOM 0 H SER A 2 -0.959 -33.723 -9.097 1.00 0.00 H new ATOM 0 HA SER A 2 -1.876 -32.178 -6.884 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.964 -35.093 -7.705 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.507 -34.613 -6.109 1.00 0.00 H new ATOM 0 HG SER A 2 -4.230 -34.607 -7.661 1.00 0.00 H new ATOM 19 N SER A 3 -0.414 -32.701 -4.936 1.00 0.00 N ATOM 20 CA SER A 3 0.551 -32.848 -3.853 1.00 0.00 C ATOM 21 C SER A 3 1.979 -32.761 -4.384 1.00 0.00 C ATOM 22 O SER A 3 2.851 -33.529 -3.979 1.00 0.00 O ATOM 23 CB SER A 3 0.343 -34.181 -3.132 1.00 0.00 C ATOM 24 OG SER A 3 0.812 -35.264 -3.917 1.00 0.00 O ATOM 0 H SER A 3 -1.185 -32.066 -4.730 1.00 0.00 H new ATOM 0 HA SER A 3 0.394 -32.034 -3.146 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.867 -34.167 -2.176 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.716 -34.318 -2.913 1.00 0.00 H new ATOM 0 HG SER A 3 0.987 -34.954 -4.830 1.00 0.00 H new ATOM 30 N GLY A 4 2.210 -31.820 -5.294 1.00 0.00 N ATOM 31 CA GLY A 4 3.533 -31.650 -5.866 1.00 0.00 C ATOM 32 C GLY A 4 4.175 -30.338 -5.461 1.00 0.00 C ATOM 33 O GLY A 4 4.111 -29.354 -6.199 1.00 0.00 O ATOM 0 H GLY A 4 1.505 -31.172 -5.645 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.171 -32.476 -5.551 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.465 -31.697 -6.953 1.00 0.00 H new ATOM 37 N SER A 5 4.794 -30.321 -4.285 1.00 0.00 N ATOM 38 CA SER A 5 5.446 -29.118 -3.781 1.00 0.00 C ATOM 39 C SER A 5 6.616 -29.476 -2.869 1.00 0.00 C ATOM 40 O SER A 5 6.472 -30.268 -1.938 1.00 0.00 O ATOM 41 CB SER A 5 4.441 -28.248 -3.024 1.00 0.00 C ATOM 42 OG SER A 5 3.480 -27.694 -3.905 1.00 0.00 O ATOM 0 H SER A 5 4.858 -31.127 -3.663 1.00 0.00 H new ATOM 0 HA SER A 5 5.831 -28.558 -4.633 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.939 -28.845 -2.263 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.967 -27.447 -2.505 1.00 0.00 H new ATOM 0 HG SER A 5 2.849 -27.144 -3.396 1.00 0.00 H new ATOM 48 N SER A 6 7.774 -28.886 -3.144 1.00 0.00 N ATOM 49 CA SER A 6 8.971 -29.144 -2.352 1.00 0.00 C ATOM 50 C SER A 6 9.444 -27.873 -1.653 1.00 0.00 C ATOM 51 O SER A 6 9.731 -26.866 -2.299 1.00 0.00 O ATOM 52 CB SER A 6 10.087 -29.697 -3.241 1.00 0.00 C ATOM 53 OG SER A 6 9.804 -31.024 -3.648 1.00 0.00 O ATOM 0 H SER A 6 7.909 -28.226 -3.910 1.00 0.00 H new ATOM 0 HA SER A 6 8.722 -29.884 -1.592 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.206 -29.062 -4.119 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.033 -29.673 -2.700 1.00 0.00 H new ATOM 0 HG SER A 6 10.531 -31.354 -4.216 1.00 0.00 H new ATOM 59 N GLY A 7 9.524 -27.929 -0.327 1.00 0.00 N ATOM 60 CA GLY A 7 9.962 -26.777 0.439 1.00 0.00 C ATOM 61 C GLY A 7 9.347 -25.483 -0.056 1.00 0.00 C ATOM 62 O GLY A 7 10.035 -24.641 -0.632 1.00 0.00 O ATOM 0 H GLY A 7 9.293 -28.752 0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.702 -26.922 1.488 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.048 -26.702 0.388 1.00 0.00 H new ATOM 66 N SER A 8 8.046 -25.325 0.168 1.00 0.00 N ATOM 67 CA SER A 8 7.336 -24.127 -0.264 1.00 0.00 C ATOM 68 C SER A 8 6.189 -23.802 0.687 1.00 0.00 C ATOM 69 O SER A 8 5.251 -24.585 0.837 1.00 0.00 O ATOM 70 CB SER A 8 6.799 -24.311 -1.685 1.00 0.00 C ATOM 71 OG SER A 8 6.531 -23.060 -2.295 1.00 0.00 O ATOM 0 H SER A 8 7.463 -26.012 0.646 1.00 0.00 H new ATOM 0 HA SER A 8 8.040 -23.295 -0.254 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.525 -24.863 -2.283 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.888 -24.909 -1.658 1.00 0.00 H new ATOM 0 HG SER A 8 6.191 -23.205 -3.203 1.00 0.00 H new ATOM 77 N ARG A 9 6.271 -22.641 1.329 1.00 0.00 N ATOM 78 CA ARG A 9 5.242 -22.212 2.267 1.00 0.00 C ATOM 79 C ARG A 9 4.833 -20.766 2.002 1.00 0.00 C ATOM 80 O ARG A 9 5.670 -19.864 1.998 1.00 0.00 O ATOM 81 CB ARG A 9 5.741 -22.356 3.706 1.00 0.00 C ATOM 82 CG ARG A 9 5.924 -23.799 4.146 1.00 0.00 C ATOM 83 CD ARG A 9 7.239 -24.373 3.641 1.00 0.00 C ATOM 84 NE ARG A 9 7.726 -25.455 4.492 1.00 0.00 N ATOM 85 CZ ARG A 9 7.332 -26.718 4.374 1.00 0.00 C ATOM 86 NH1 ARG A 9 6.449 -27.055 3.444 1.00 0.00 N ATOM 87 NH2 ARG A 9 7.822 -27.646 5.186 1.00 0.00 N ATOM 0 H ARG A 9 7.040 -21.981 1.216 1.00 0.00 H new ATOM 0 HA ARG A 9 4.370 -22.850 2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.691 -21.831 3.806 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.035 -21.867 4.377 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.895 -23.855 5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.096 -24.402 3.774 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.106 -24.743 2.624 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.987 -23.581 3.597 1.00 0.00 H new ATOM 0 HE ARG A 9 8.406 -25.228 5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.071 -26.344 2.818 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.148 -28.025 3.355 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.502 -27.390 5.902 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.519 -28.616 5.094 1.00 0.00 H new ATOM 101 N SER A 10 3.539 -20.553 1.781 1.00 0.00 N ATOM 102 CA SER A 10 3.020 -19.218 1.510 1.00 0.00 C ATOM 103 C SER A 10 2.111 -18.749 2.642 1.00 0.00 C ATOM 104 O SER A 10 1.335 -19.528 3.195 1.00 0.00 O ATOM 105 CB SER A 10 2.252 -19.205 0.187 1.00 0.00 C ATOM 106 OG SER A 10 0.972 -19.793 0.333 1.00 0.00 O ATOM 0 H SER A 10 2.832 -21.288 1.784 1.00 0.00 H new ATOM 0 HA SER A 10 3.866 -18.534 1.438 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.146 -18.179 -0.165 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.819 -19.745 -0.571 1.00 0.00 H new ATOM 0 HG SER A 10 0.502 -19.770 -0.526 1.00 0.00 H new ATOM 112 N LYS A 11 2.213 -17.469 2.983 1.00 0.00 N ATOM 113 CA LYS A 11 1.401 -16.892 4.048 1.00 0.00 C ATOM 114 C LYS A 11 -0.017 -16.612 3.560 1.00 0.00 C ATOM 115 O LYS A 11 -0.980 -16.749 4.313 1.00 0.00 O ATOM 116 CB LYS A 11 2.040 -15.600 4.563 1.00 0.00 C ATOM 117 CG LYS A 11 1.148 -14.816 5.510 1.00 0.00 C ATOM 118 CD LYS A 11 1.336 -15.263 6.950 1.00 0.00 C ATOM 119 CE LYS A 11 2.656 -14.768 7.520 1.00 0.00 C ATOM 120 NZ LYS A 11 2.667 -13.288 7.688 1.00 0.00 N ATOM 0 H LYS A 11 2.851 -16.810 2.536 1.00 0.00 H new ATOM 0 HA LYS A 11 1.350 -17.614 4.863 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.972 -15.844 5.073 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.298 -14.968 3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.372 -13.753 5.426 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.105 -14.946 5.221 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.513 -14.889 7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.302 -16.351 7.002 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.837 -15.244 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.471 -15.065 6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.450 -13.016 8.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.792 -12.834 6.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.766 -12.979 8.105 1.00 0.00 H new ATOM 134 N GLN A 12 -0.136 -16.220 2.296 1.00 0.00 N ATOM 135 CA GLN A 12 -1.436 -15.921 1.708 1.00 0.00 C ATOM 136 C GLN A 12 -2.209 -17.203 1.417 1.00 0.00 C ATOM 137 O GLN A 12 -2.257 -17.667 0.277 1.00 0.00 O ATOM 138 CB GLN A 12 -1.265 -15.111 0.422 1.00 0.00 C ATOM 139 CG GLN A 12 -2.577 -14.796 -0.278 1.00 0.00 C ATOM 140 CD GLN A 12 -3.582 -14.130 0.640 1.00 0.00 C ATOM 141 OE1 GLN A 12 -4.494 -14.777 1.155 1.00 0.00 O ATOM 142 NE2 GLN A 12 -3.422 -12.828 0.849 1.00 0.00 N ATOM 0 H GLN A 12 0.652 -16.102 1.659 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.004 -15.331 2.427 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.754 -14.177 0.656 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.621 -15.663 -0.262 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.383 -14.145 -1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.005 -15.718 -0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.652 -12.331 0.402 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.069 -12.326 1.457 1.00 0.00 H new ATOM 151 N LYS A 13 -2.814 -17.772 2.454 1.00 0.00 N ATOM 152 CA LYS A 13 -3.587 -19.000 2.310 1.00 0.00 C ATOM 153 C LYS A 13 -4.864 -18.750 1.514 1.00 0.00 C ATOM 154 O LYS A 13 -5.199 -19.510 0.606 1.00 0.00 O ATOM 155 CB LYS A 13 -3.935 -19.572 3.686 1.00 0.00 C ATOM 156 CG LYS A 13 -4.256 -21.056 3.665 1.00 0.00 C ATOM 157 CD LYS A 13 -4.632 -21.566 5.046 1.00 0.00 C ATOM 158 CE LYS A 13 -3.417 -21.657 5.956 1.00 0.00 C ATOM 159 NZ LYS A 13 -2.408 -22.622 5.439 1.00 0.00 N ATOM 0 H LYS A 13 -2.784 -17.402 3.404 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.977 -19.722 1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.099 -19.399 4.364 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.790 -19.030 4.090 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.077 -21.242 2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.394 -21.610 3.294 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.373 -20.902 5.491 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.097 -22.548 4.958 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.961 -20.672 6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.733 -21.961 6.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.788 -22.927 6.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.893 -23.450 5.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.837 -22.164 4.700 1.00 0.00 H new ATOM 173 N SER A 14 -5.571 -17.680 1.861 1.00 0.00 N ATOM 174 CA SER A 14 -6.813 -17.331 1.180 1.00 0.00 C ATOM 175 C SER A 14 -6.947 -15.818 1.037 1.00 0.00 C ATOM 176 O SER A 14 -7.065 -15.098 2.028 1.00 0.00 O ATOM 177 CB SER A 14 -8.014 -17.891 1.944 1.00 0.00 C ATOM 178 OG SER A 14 -7.945 -19.304 2.038 1.00 0.00 O ATOM 0 H SER A 14 -5.306 -17.040 2.609 1.00 0.00 H new ATOM 0 HA SER A 14 -6.788 -17.772 0.184 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.047 -17.458 2.944 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.936 -17.601 1.441 1.00 0.00 H new ATOM 0 HG SER A 14 -8.723 -19.637 2.532 1.00 0.00 H new ATOM 184 N ARG A 15 -6.929 -15.344 -0.205 1.00 0.00 N ATOM 185 CA ARG A 15 -7.048 -13.916 -0.479 1.00 0.00 C ATOM 186 C ARG A 15 -8.238 -13.317 0.265 1.00 0.00 C ATOM 187 O ARG A 15 -8.168 -12.195 0.766 1.00 0.00 O ATOM 188 CB ARG A 15 -7.198 -13.675 -1.982 1.00 0.00 C ATOM 189 CG ARG A 15 -5.901 -13.839 -2.757 1.00 0.00 C ATOM 190 CD ARG A 15 -5.998 -13.219 -4.142 1.00 0.00 C ATOM 191 NE ARG A 15 -6.593 -14.134 -5.112 1.00 0.00 N ATOM 192 CZ ARG A 15 -6.603 -13.913 -6.422 1.00 0.00 C ATOM 193 NH1 ARG A 15 -6.052 -12.813 -6.916 1.00 0.00 N ATOM 194 NH2 ARG A 15 -7.164 -14.794 -7.240 1.00 0.00 N ATOM 0 H ARG A 15 -6.833 -15.927 -1.037 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.139 -13.427 -0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.940 -14.368 -2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.583 -12.668 -2.143 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.085 -13.373 -2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.661 -14.898 -2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.594 -12.308 -4.090 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.003 -12.930 -4.480 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.025 -14.990 -4.765 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.619 -12.134 -6.290 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.061 -12.646 -7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.588 -15.642 -6.863 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.171 -14.624 -8.246 1.00 0.00 H new ATOM 208 N ARG A 16 -9.329 -14.073 0.331 1.00 0.00 N ATOM 209 CA ARG A 16 -10.535 -13.616 1.012 1.00 0.00 C ATOM 210 C ARG A 16 -10.185 -12.879 2.301 1.00 0.00 C ATOM 211 O ARG A 16 -10.775 -11.845 2.616 1.00 0.00 O ATOM 212 CB ARG A 16 -11.451 -14.801 1.322 1.00 0.00 C ATOM 213 CG ARG A 16 -12.880 -14.397 1.649 1.00 0.00 C ATOM 214 CD ARG A 16 -13.702 -14.185 0.388 1.00 0.00 C ATOM 215 NE ARG A 16 -13.807 -15.405 -0.409 1.00 0.00 N ATOM 216 CZ ARG A 16 -14.788 -15.635 -1.274 1.00 0.00 C ATOM 217 NH1 ARG A 16 -15.743 -14.733 -1.454 1.00 0.00 N ATOM 218 NH2 ARG A 16 -14.815 -16.769 -1.962 1.00 0.00 N ATOM 0 H ARG A 16 -9.403 -15.004 -0.079 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.057 -12.926 0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -11.460 -15.476 0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.038 -15.358 2.163 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -13.346 -15.168 2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.874 -13.480 2.239 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -14.700 -13.842 0.660 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.247 -13.397 -0.213 1.00 0.00 H new ATOM 0 HE ARG A 16 -13.088 -16.119 -0.295 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -15.725 -13.860 -0.927 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -16.495 -14.912 -2.119 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -14.082 -17.465 -1.827 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -15.569 -16.945 -2.626 1.00 0.00 H new ATOM 232 N ARG A 17 -9.223 -13.418 3.043 1.00 0.00 N ATOM 233 CA ARG A 17 -8.797 -12.812 4.298 1.00 0.00 C ATOM 234 C ARG A 17 -7.439 -12.133 4.140 1.00 0.00 C ATOM 235 O ARG A 17 -6.568 -12.622 3.421 1.00 0.00 O ATOM 236 CB ARG A 17 -8.724 -13.870 5.401 1.00 0.00 C ATOM 237 CG ARG A 17 -10.028 -14.623 5.609 1.00 0.00 C ATOM 238 CD ARG A 17 -9.945 -15.561 6.803 1.00 0.00 C ATOM 239 NE ARG A 17 -8.981 -16.637 6.588 1.00 0.00 N ATOM 240 CZ ARG A 17 -9.055 -17.821 7.185 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.044 -18.080 8.029 1.00 0.00 N ATOM 242 NH2 ARG A 17 -8.140 -18.749 6.938 1.00 0.00 N ATOM 0 H ARG A 17 -8.724 -14.273 2.797 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.532 -12.057 4.576 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.937 -14.584 5.157 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.439 -13.389 6.336 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.840 -13.912 5.759 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.267 -15.194 4.712 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.663 -14.994 7.690 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.929 -15.989 6.997 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.208 -16.470 5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.750 -17.369 8.221 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.099 -18.990 8.486 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.378 -18.554 6.289 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.198 -19.658 7.397 1.00 0.00 H new ATOM 256 N CYS A 18 -7.267 -11.002 4.817 1.00 0.00 N ATOM 257 CA CYS A 18 -6.018 -10.254 4.752 1.00 0.00 C ATOM 258 C CYS A 18 -4.817 -11.195 4.800 1.00 0.00 C ATOM 259 O CYS A 18 -4.947 -12.366 5.157 1.00 0.00 O ATOM 260 CB CYS A 18 -5.939 -9.251 5.905 1.00 0.00 C ATOM 261 SG CYS A 18 -4.612 -8.015 5.726 1.00 0.00 S ATOM 0 H CYS A 18 -7.978 -10.584 5.417 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.997 -9.713 3.806 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.894 -8.733 5.988 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.790 -9.796 6.837 1.00 0.00 H new ATOM 266 N PHE A 19 -3.650 -10.674 4.438 1.00 0.00 N ATOM 267 CA PHE A 19 -2.426 -11.467 4.438 1.00 0.00 C ATOM 268 C PHE A 19 -1.558 -11.127 5.646 1.00 0.00 C ATOM 269 O PHE A 19 -0.519 -11.747 5.870 1.00 0.00 O ATOM 270 CB PHE A 19 -1.639 -11.230 3.147 1.00 0.00 C ATOM 271 CG PHE A 19 -0.152 -11.348 3.322 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.556 -10.382 4.019 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.538 -12.425 2.789 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.924 -10.488 4.180 1.00 0.00 C ATOM 275 CE2 PHE A 19 1.907 -12.536 2.947 1.00 0.00 C ATOM 276 CZ PHE A 19 2.601 -11.567 3.644 1.00 0.00 C ATOM 0 H PHE A 19 -3.526 -9.706 4.141 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.704 -12.519 4.497 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.966 -11.947 2.394 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.874 -10.237 2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.033 -9.537 4.441 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.000 -13.187 2.244 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.464 -9.728 4.725 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.433 -13.380 2.526 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.670 -11.652 3.770 1.00 0.00 H new ATOM 286 N GLN A 20 -1.992 -10.137 6.419 1.00 0.00 N ATOM 287 CA GLN A 20 -1.254 -9.713 7.603 1.00 0.00 C ATOM 288 C GLN A 20 -2.057 -9.985 8.871 1.00 0.00 C ATOM 289 O GLN A 20 -1.518 -10.465 9.869 1.00 0.00 O ATOM 290 CB GLN A 20 -0.912 -8.225 7.511 1.00 0.00 C ATOM 291 CG GLN A 20 0.320 -7.833 8.310 1.00 0.00 C ATOM 292 CD GLN A 20 1.590 -8.457 7.766 1.00 0.00 C ATOM 293 OE1 GLN A 20 2.227 -9.276 8.429 1.00 0.00 O ATOM 294 NE2 GLN A 20 1.967 -8.072 6.552 1.00 0.00 N ATOM 0 H GLN A 20 -2.850 -9.614 6.247 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.330 -10.289 7.650 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.756 -7.961 6.465 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.763 -7.643 7.863 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.422 -6.748 8.305 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.187 -8.136 9.349 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.409 -7.391 6.037 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.814 -8.458 6.135 1.00 0.00 H new ATOM 303 N CYS A 21 -3.348 -9.676 8.826 1.00 0.00 N ATOM 304 CA CYS A 21 -4.226 -9.886 9.971 1.00 0.00 C ATOM 305 C CYS A 21 -5.176 -11.053 9.721 1.00 0.00 C ATOM 306 O CYS A 21 -5.875 -11.502 10.628 1.00 0.00 O ATOM 307 CB CYS A 21 -5.027 -8.616 10.266 1.00 0.00 C ATOM 308 SG CYS A 21 -6.124 -8.097 8.907 1.00 0.00 S ATOM 0 H CYS A 21 -3.810 -9.279 8.008 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.605 -10.125 10.834 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.627 -8.777 11.162 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.333 -7.805 10.489 1.00 0.00 H new ATOM 313 N GLN A 22 -5.195 -11.539 8.484 1.00 0.00 N ATOM 314 CA GLN A 22 -6.059 -12.654 8.114 1.00 0.00 C ATOM 315 C GLN A 22 -7.518 -12.339 8.429 1.00 0.00 C ATOM 316 O GLN A 22 -8.271 -13.208 8.870 1.00 0.00 O ATOM 317 CB GLN A 22 -5.629 -13.925 8.848 1.00 0.00 C ATOM 318 CG GLN A 22 -4.251 -14.424 8.444 1.00 0.00 C ATOM 319 CD GLN A 22 -3.134 -13.557 8.990 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.066 -13.295 10.191 1.00 0.00 O ATOM 321 NE2 GLN A 22 -2.249 -13.107 8.109 1.00 0.00 N ATOM 0 H GLN A 22 -4.622 -11.178 7.721 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.964 -12.814 7.040 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.637 -13.735 9.921 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.361 -14.710 8.657 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.120 -15.446 8.800 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.184 -14.454 7.356 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.343 -13.349 7.123 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.475 -12.520 8.418 1.00 0.00 H new ATOM 330 N THR A 23 -7.912 -11.090 8.201 1.00 0.00 N ATOM 331 CA THR A 23 -9.280 -10.660 8.462 1.00 0.00 C ATOM 332 C THR A 23 -10.136 -10.756 7.205 1.00 0.00 C ATOM 333 O THR A 23 -9.714 -10.351 6.121 1.00 0.00 O ATOM 334 CB THR A 23 -9.323 -9.213 8.990 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.543 -8.988 9.705 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.208 -8.217 7.846 1.00 0.00 C ATOM 0 H THR A 23 -7.303 -10.358 7.836 1.00 0.00 H new ATOM 0 HA THR A 23 -9.682 -11.329 9.223 1.00 0.00 H new ATOM 0 HB THR A 23 -8.477 -9.069 9.663 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.562 -8.067 10.039 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.241 -7.202 8.242 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.265 -8.372 7.322 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.036 -8.362 7.152 1.00 0.00 H new ATOM 344 N LYS A 24 -11.341 -11.294 7.355 1.00 0.00 N ATOM 345 CA LYS A 24 -12.259 -11.442 6.232 1.00 0.00 C ATOM 346 C LYS A 24 -12.350 -10.148 5.430 1.00 0.00 C ATOM 347 O LYS A 24 -12.306 -9.052 5.992 1.00 0.00 O ATOM 348 CB LYS A 24 -13.649 -11.844 6.732 1.00 0.00 C ATOM 349 CG LYS A 24 -14.397 -10.716 7.421 1.00 0.00 C ATOM 350 CD LYS A 24 -14.163 -10.727 8.922 1.00 0.00 C ATOM 351 CE LYS A 24 -14.885 -11.888 9.590 1.00 0.00 C ATOM 352 NZ LYS A 24 -15.037 -11.676 11.056 1.00 0.00 N ATOM 0 H LYS A 24 -11.705 -11.635 8.245 1.00 0.00 H new ATOM 0 HA LYS A 24 -11.873 -12.226 5.581 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.241 -12.199 5.888 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.549 -12.679 7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.075 -9.760 7.009 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.464 -10.808 7.217 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.094 -10.797 9.124 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.508 -9.787 9.352 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -15.869 -12.013 9.137 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.332 -12.810 9.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.533 -12.488 11.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.098 -11.582 11.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -15.586 -10.809 11.226 1.00 0.00 H new ATOM 366 N LEU A 25 -12.479 -10.280 4.114 1.00 0.00 N ATOM 367 CA LEU A 25 -12.579 -9.121 3.235 1.00 0.00 C ATOM 368 C LEU A 25 -13.875 -9.156 2.431 1.00 0.00 C ATOM 369 O LEU A 25 -14.113 -10.086 1.662 1.00 0.00 O ATOM 370 CB LEU A 25 -11.379 -9.071 2.287 1.00 0.00 C ATOM 371 CG LEU A 25 -10.002 -9.187 2.941 1.00 0.00 C ATOM 372 CD1 LEU A 25 -8.940 -9.499 1.897 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.657 -7.907 3.688 1.00 0.00 C ATOM 0 H LEU A 25 -12.517 -11.179 3.633 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.583 -8.225 3.856 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.482 -9.876 1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.418 -8.133 1.733 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.030 -10.007 3.659 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.966 -9.578 2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.179 -10.442 1.406 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.913 -8.701 1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.674 -8.008 4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.648 -7.070 2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.402 -7.726 4.462 1.00 0.00 H new ATOM 385 N GLU A 26 -14.707 -8.136 2.615 1.00 0.00 N ATOM 386 CA GLU A 26 -15.978 -8.051 1.906 1.00 0.00 C ATOM 387 C GLU A 26 -15.762 -8.084 0.395 1.00 0.00 C ATOM 388 O GLU A 26 -14.732 -7.631 -0.106 1.00 0.00 O ATOM 389 CB GLU A 26 -16.722 -6.772 2.298 1.00 0.00 C ATOM 390 CG GLU A 26 -17.361 -6.838 3.675 1.00 0.00 C ATOM 391 CD GLU A 26 -18.456 -7.883 3.761 1.00 0.00 C ATOM 392 OE1 GLU A 26 -19.224 -8.020 2.786 1.00 0.00 O ATOM 393 OE2 GLU A 26 -18.545 -8.564 4.804 1.00 0.00 O ATOM 0 H GLU A 26 -14.524 -7.358 3.248 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.580 -8.914 2.189 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.026 -5.934 2.269 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.495 -6.570 1.557 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -16.594 -7.059 4.417 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -17.775 -5.862 3.926 1.00 0.00 H new ATOM 400 N LEU A 27 -16.740 -8.622 -0.325 1.00 0.00 N ATOM 401 CA LEU A 27 -16.658 -8.715 -1.778 1.00 0.00 C ATOM 402 C LEU A 27 -15.968 -7.487 -2.364 1.00 0.00 C ATOM 403 O LEU A 27 -15.037 -7.606 -3.161 1.00 0.00 O ATOM 404 CB LEU A 27 -18.056 -8.864 -2.379 1.00 0.00 C ATOM 405 CG LEU A 27 -18.132 -9.558 -3.739 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.401 -8.744 -4.796 1.00 0.00 C ATOM 407 CD2 LEU A 27 -17.556 -10.964 -3.653 1.00 0.00 C ATOM 0 H LEU A 27 -17.599 -9.000 0.074 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.066 -9.596 -2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.675 -9.420 -1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.496 -7.871 -2.475 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.180 -9.633 -4.029 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.466 -9.254 -5.757 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.858 -7.758 -4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.354 -8.636 -4.513 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.618 -11.443 -4.630 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.513 -10.911 -3.340 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.124 -11.546 -2.927 1.00 0.00 H new ATOM 419 N VAL A 28 -16.430 -6.307 -1.962 1.00 0.00 N ATOM 420 CA VAL A 28 -15.855 -5.057 -2.445 1.00 0.00 C ATOM 421 C VAL A 28 -14.414 -4.896 -1.973 1.00 0.00 C ATOM 422 O VAL A 28 -13.537 -4.515 -2.748 1.00 0.00 O ATOM 423 CB VAL A 28 -16.677 -3.843 -1.973 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.751 -3.806 -0.454 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.081 -2.553 -2.517 1.00 0.00 C ATOM 0 H VAL A 28 -17.200 -6.191 -1.304 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.875 -5.099 -3.534 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.691 -3.940 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.336 -2.942 -0.139 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.226 -4.717 -0.091 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.744 -3.733 -0.042 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.674 -1.705 -2.174 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.056 -2.447 -2.161 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.085 -2.581 -3.607 1.00 0.00 H new ATOM 435 N GLN A 29 -14.178 -5.190 -0.699 1.00 0.00 N ATOM 436 CA GLN A 29 -12.843 -5.078 -0.124 1.00 0.00 C ATOM 437 C GLN A 29 -11.834 -5.891 -0.928 1.00 0.00 C ATOM 438 O GLN A 29 -10.910 -5.337 -1.522 1.00 0.00 O ATOM 439 CB GLN A 29 -12.850 -5.547 1.332 1.00 0.00 C ATOM 440 CG GLN A 29 -13.142 -4.436 2.328 1.00 0.00 C ATOM 441 CD GLN A 29 -12.203 -3.256 2.177 1.00 0.00 C ATOM 442 OE1 GLN A 29 -12.624 -2.152 1.831 1.00 0.00 O ATOM 443 NE2 GLN A 29 -10.920 -3.482 2.438 1.00 0.00 N ATOM 0 H GLN A 29 -14.894 -5.508 -0.045 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.547 -4.029 -0.159 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.596 -6.333 1.448 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.882 -5.989 1.567 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.170 -4.097 2.197 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.063 -4.831 3.341 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.614 -4.413 2.722 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.242 -2.725 2.354 1.00 0.00 H new ATOM 452 N GLN A 30 -12.018 -7.207 -0.941 1.00 0.00 N ATOM 453 CA GLN A 30 -11.123 -8.097 -1.671 1.00 0.00 C ATOM 454 C GLN A 30 -10.579 -7.414 -2.922 1.00 0.00 C ATOM 455 O GLN A 30 -9.412 -7.582 -3.274 1.00 0.00 O ATOM 456 CB GLN A 30 -11.852 -9.386 -2.055 1.00 0.00 C ATOM 457 CG GLN A 30 -12.406 -10.149 -0.863 1.00 0.00 C ATOM 458 CD GLN A 30 -13.320 -11.287 -1.273 1.00 0.00 C ATOM 459 OE1 GLN A 30 -12.915 -12.190 -2.006 1.00 0.00 O ATOM 460 NE2 GLN A 30 -14.561 -11.250 -0.802 1.00 0.00 N ATOM 0 H GLN A 30 -12.779 -7.681 -0.454 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.285 -8.343 -1.019 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.670 -9.143 -2.733 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.166 -10.032 -2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.579 -10.546 -0.274 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.954 -9.461 -0.219 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.854 -10.483 -0.197 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.221 -11.989 -1.045 1.00 0.00 H new ATOM 469 N GLU A 31 -11.433 -6.644 -3.589 1.00 0.00 N ATOM 470 CA GLU A 31 -11.037 -5.938 -4.802 1.00 0.00 C ATOM 471 C GLU A 31 -10.169 -4.728 -4.468 1.00 0.00 C ATOM 472 O GLU A 31 -9.077 -4.564 -5.013 1.00 0.00 O ATOM 473 CB GLU A 31 -12.273 -5.491 -5.585 1.00 0.00 C ATOM 474 CG GLU A 31 -12.845 -6.572 -6.487 1.00 0.00 C ATOM 475 CD GLU A 31 -13.526 -6.004 -7.718 1.00 0.00 C ATOM 476 OE1 GLU A 31 -13.160 -4.886 -8.136 1.00 0.00 O ATOM 477 OE2 GLU A 31 -14.424 -6.679 -8.264 1.00 0.00 O ATOM 0 H GLU A 31 -12.403 -6.493 -3.310 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.454 -6.624 -5.417 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.042 -5.171 -4.882 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.015 -4.623 -6.191 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.044 -7.243 -6.797 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.561 -7.169 -5.923 1.00 0.00 H new ATOM 484 N LEU A 32 -10.662 -3.884 -3.569 1.00 0.00 N ATOM 485 CA LEU A 32 -9.932 -2.688 -3.161 1.00 0.00 C ATOM 486 C LEU A 32 -8.648 -3.058 -2.426 1.00 0.00 C ATOM 487 O LEU A 32 -7.549 -2.735 -2.874 1.00 0.00 O ATOM 488 CB LEU A 32 -10.811 -1.810 -2.268 1.00 0.00 C ATOM 489 CG LEU A 32 -11.720 -0.815 -2.990 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.752 -1.549 -3.832 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.402 0.107 -1.990 1.00 0.00 C ATOM 0 H LEU A 32 -11.564 -4.005 -3.108 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.666 -2.130 -4.059 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.434 -2.460 -1.653 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.164 -1.254 -1.590 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.106 -0.207 -3.654 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.390 -0.825 -4.338 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.244 -2.166 -4.573 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.362 -2.183 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.045 0.808 -2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.003 -0.485 -1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.647 0.659 -1.431 1.00 0.00 H new ATOM 503 N GLY A 33 -8.796 -3.740 -1.294 1.00 0.00 N ATOM 504 CA GLY A 33 -7.640 -4.145 -0.515 1.00 0.00 C ATOM 505 C GLY A 33 -6.532 -4.715 -1.377 1.00 0.00 C ATOM 506 O GLY A 33 -5.355 -4.430 -1.155 1.00 0.00 O ATOM 0 H GLY A 33 -9.696 -4.019 -0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.260 -3.287 0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.944 -4.890 0.220 1.00 0.00 H new ATOM 510 N SER A 34 -6.907 -5.524 -2.362 1.00 0.00 N ATOM 511 CA SER A 34 -5.935 -6.141 -3.257 1.00 0.00 C ATOM 512 C SER A 34 -4.790 -5.179 -3.561 1.00 0.00 C ATOM 513 O SER A 34 -4.969 -3.961 -3.558 1.00 0.00 O ATOM 514 CB SER A 34 -6.611 -6.573 -4.560 1.00 0.00 C ATOM 515 OG SER A 34 -6.700 -5.493 -5.472 1.00 0.00 O ATOM 0 H SER A 34 -7.877 -5.768 -2.561 1.00 0.00 H new ATOM 0 HA SER A 34 -5.527 -7.020 -2.759 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.047 -7.389 -5.012 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.609 -6.955 -4.346 1.00 0.00 H new ATOM 0 HG SER A 34 -7.638 -5.226 -5.572 1.00 0.00 H new ATOM 521 N CYS A 35 -3.612 -5.736 -3.823 1.00 0.00 N ATOM 522 CA CYS A 35 -2.436 -4.931 -4.129 1.00 0.00 C ATOM 523 C CYS A 35 -1.853 -5.312 -5.486 1.00 0.00 C ATOM 524 O CYS A 35 -2.397 -6.163 -6.190 1.00 0.00 O ATOM 525 CB CYS A 35 -1.376 -5.104 -3.039 1.00 0.00 C ATOM 526 SG CYS A 35 -0.331 -3.635 -2.777 1.00 0.00 S ATOM 0 H CYS A 35 -3.447 -6.743 -3.829 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.742 -3.886 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.872 -5.355 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.738 -5.949 -3.299 1.00 0.00 H new ATOM 531 N ARG A 36 -0.743 -4.677 -5.847 1.00 0.00 N ATOM 532 CA ARG A 36 -0.086 -4.949 -7.120 1.00 0.00 C ATOM 533 C ARG A 36 0.951 -6.058 -6.970 1.00 0.00 C ATOM 534 O ARG A 36 1.125 -6.885 -7.866 1.00 0.00 O ATOM 535 CB ARG A 36 0.582 -3.680 -7.654 1.00 0.00 C ATOM 536 CG ARG A 36 -0.275 -2.433 -7.509 1.00 0.00 C ATOM 537 CD ARG A 36 0.162 -1.342 -8.473 1.00 0.00 C ATOM 538 NE ARG A 36 -0.854 -0.303 -8.621 1.00 0.00 N ATOM 539 CZ ARG A 36 -2.000 -0.483 -9.268 1.00 0.00 C ATOM 540 NH1 ARG A 36 -2.275 -1.656 -9.823 1.00 0.00 N ATOM 541 NH2 ARG A 36 -2.875 0.510 -9.360 1.00 0.00 N ATOM 0 H ARG A 36 -0.280 -3.970 -5.276 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.845 -5.278 -7.830 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.524 -3.526 -7.127 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.825 -3.823 -8.707 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.320 -2.685 -7.692 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.211 -2.063 -6.486 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.090 -0.894 -8.117 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.374 -1.783 -9.447 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.674 0.611 -8.205 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.606 -2.423 -9.753 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.156 -1.791 -10.319 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.668 1.413 -8.934 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.755 0.370 -9.857 1.00 0.00 H new ATOM 555 N CYS A 37 1.638 -6.070 -5.833 1.00 0.00 N ATOM 556 CA CYS A 37 2.658 -7.076 -5.565 1.00 0.00 C ATOM 557 C CYS A 37 2.110 -8.482 -5.795 1.00 0.00 C ATOM 558 O CYS A 37 2.770 -9.327 -6.397 1.00 0.00 O ATOM 559 CB CYS A 37 3.170 -6.945 -4.130 1.00 0.00 C ATOM 560 SG CYS A 37 1.853 -6.913 -2.871 1.00 0.00 S ATOM 0 H CYS A 37 1.506 -5.393 -5.081 1.00 0.00 H new ATOM 0 HA CYS A 37 3.485 -6.910 -6.255 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.841 -7.777 -3.918 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.759 -6.032 -4.048 1.00 0.00 H new ATOM 565 N GLY A 38 0.896 -8.724 -5.310 1.00 0.00 N ATOM 566 CA GLY A 38 0.278 -10.027 -5.472 1.00 0.00 C ATOM 567 C GLY A 38 -0.347 -10.536 -4.188 1.00 0.00 C ATOM 568 O GLY A 38 -0.456 -11.745 -3.980 1.00 0.00 O ATOM 0 H GLY A 38 0.329 -8.041 -4.808 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.487 -9.969 -6.247 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.027 -10.741 -5.816 1.00 0.00 H new ATOM 572 N TYR A 39 -0.756 -9.613 -3.324 1.00 0.00 N ATOM 573 CA TYR A 39 -1.369 -9.976 -2.052 1.00 0.00 C ATOM 574 C TYR A 39 -2.567 -9.081 -1.750 1.00 0.00 C ATOM 575 O TYR A 39 -2.609 -7.921 -2.161 1.00 0.00 O ATOM 576 CB TYR A 39 -0.344 -9.874 -0.921 1.00 0.00 C ATOM 577 CG TYR A 39 0.645 -11.017 -0.896 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.760 -11.015 -1.725 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.466 -12.098 -0.041 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.666 -12.058 -1.705 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.368 -13.144 -0.014 1.00 0.00 C ATOM 582 CZ TYR A 39 2.466 -13.120 -0.848 1.00 0.00 C ATOM 583 OH TYR A 39 3.367 -14.159 -0.825 1.00 0.00 O ATOM 0 H TYR A 39 -0.674 -8.609 -3.482 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.717 -11.006 -2.126 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.201 -8.935 -1.019 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.870 -9.839 0.033 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.921 -10.184 -2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.393 -12.121 0.613 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.527 -12.042 -2.357 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.214 -13.976 0.657 1.00 0.00 H new ATOM 0 HH TYR A 39 3.081 -14.826 -0.166 1.00 0.00 H new ATOM 593 N VAL A 40 -3.540 -9.628 -1.029 1.00 0.00 N ATOM 594 CA VAL A 40 -4.739 -8.881 -0.669 1.00 0.00 C ATOM 595 C VAL A 40 -4.775 -8.587 0.826 1.00 0.00 C ATOM 596 O VAL A 40 -4.611 -9.487 1.651 1.00 0.00 O ATOM 597 CB VAL A 40 -6.016 -9.646 -1.063 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.255 -8.875 -0.631 1.00 0.00 C ATOM 599 CG2 VAL A 40 -6.038 -9.911 -2.560 1.00 0.00 C ATOM 0 H VAL A 40 -3.521 -10.587 -0.682 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.704 -7.941 -1.220 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.017 -10.606 -0.548 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.148 -9.431 -0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.242 -8.742 0.451 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.264 -7.899 -1.116 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.947 -10.452 -2.820 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.013 -8.963 -3.098 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.169 -10.508 -2.837 1.00 0.00 H new ATOM 609 N PHE A 41 -4.992 -7.322 1.170 1.00 0.00 N ATOM 610 CA PHE A 41 -5.050 -6.908 2.567 1.00 0.00 C ATOM 611 C PHE A 41 -6.363 -6.192 2.868 1.00 0.00 C ATOM 612 O PHE A 41 -7.171 -5.948 1.971 1.00 0.00 O ATOM 613 CB PHE A 41 -3.869 -5.994 2.900 1.00 0.00 C ATOM 614 CG PHE A 41 -2.582 -6.416 2.251 1.00 0.00 C ATOM 615 CD1 PHE A 41 -1.769 -7.366 2.848 1.00 0.00 C ATOM 616 CD2 PHE A 41 -2.186 -5.864 1.043 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.584 -7.755 2.252 1.00 0.00 C ATOM 618 CE2 PHE A 41 -1.003 -6.250 0.443 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.201 -7.198 1.048 1.00 0.00 C ATOM 0 H PHE A 41 -5.131 -6.565 0.500 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.994 -7.802 3.187 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.108 -4.977 2.588 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.731 -5.971 3.981 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.064 -7.807 3.789 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.810 -5.123 0.565 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.042 -8.495 2.728 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.706 -5.811 -0.498 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.724 -7.503 0.580 1.00 0.00 H new ATOM 629 N CYS A 42 -6.570 -5.858 4.138 1.00 0.00 N ATOM 630 CA CYS A 42 -7.785 -5.171 4.560 1.00 0.00 C ATOM 631 C CYS A 42 -7.682 -3.672 4.293 1.00 0.00 C ATOM 632 O CYS A 42 -6.673 -3.190 3.779 1.00 0.00 O ATOM 633 CB CYS A 42 -8.046 -5.419 6.047 1.00 0.00 C ATOM 634 SG CYS A 42 -6.682 -4.902 7.137 1.00 0.00 S ATOM 0 H CYS A 42 -5.912 -6.052 4.893 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.618 -5.569 3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.952 -4.888 6.339 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.236 -6.481 6.199 1.00 0.00 H new ATOM 639 N MET A 43 -8.734 -2.940 4.648 1.00 0.00 N ATOM 640 CA MET A 43 -8.761 -1.496 4.448 1.00 0.00 C ATOM 641 C MET A 43 -7.727 -0.805 5.331 1.00 0.00 C ATOM 642 O MET A 43 -7.482 0.394 5.196 1.00 0.00 O ATOM 643 CB MET A 43 -10.156 -0.944 4.750 1.00 0.00 C ATOM 644 CG MET A 43 -10.370 0.475 4.249 1.00 0.00 C ATOM 645 SD MET A 43 -11.534 1.403 5.266 1.00 0.00 S ATOM 646 CE MET A 43 -10.711 1.352 6.855 1.00 0.00 C ATOM 0 H MET A 43 -9.577 -3.323 5.075 1.00 0.00 H new ATOM 0 HA MET A 43 -8.515 -1.294 3.405 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.902 -1.597 4.297 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.322 -0.969 5.827 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.414 0.997 4.230 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.736 0.442 3.223 1.00 0.00 H new ATOM 0 HE1 MET A 43 -10.960 2.248 7.423 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.039 0.471 7.406 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.632 1.306 6.705 1.00 0.00 H new ATOM 656 N LEU A 44 -7.122 -1.569 6.234 1.00 0.00 N ATOM 657 CA LEU A 44 -6.113 -1.030 7.140 1.00 0.00 C ATOM 658 C LEU A 44 -4.709 -1.402 6.674 1.00 0.00 C ATOM 659 O LEU A 44 -3.744 -0.688 6.948 1.00 0.00 O ATOM 660 CB LEU A 44 -6.346 -1.549 8.560 1.00 0.00 C ATOM 661 CG LEU A 44 -7.757 -1.365 9.119 1.00 0.00 C ATOM 662 CD1 LEU A 44 -8.043 -2.399 10.197 1.00 0.00 C ATOM 663 CD2 LEU A 44 -7.934 0.043 9.668 1.00 0.00 C ATOM 0 H LEU A 44 -7.312 -2.563 6.358 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.200 0.056 7.138 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.104 -2.612 8.581 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.644 -1.049 9.228 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.470 -1.509 8.307 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.052 -2.253 10.583 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.959 -3.400 9.773 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.324 -2.287 11.009 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.944 0.156 10.062 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.212 0.216 10.466 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.773 0.768 8.870 1.00 0.00 H new ATOM 675 N HIS A 45 -4.603 -2.522 5.967 1.00 0.00 N ATOM 676 CA HIS A 45 -3.317 -2.988 5.461 1.00 0.00 C ATOM 677 C HIS A 45 -3.312 -3.017 3.935 1.00 0.00 C ATOM 678 O HIS A 45 -2.464 -3.663 3.320 1.00 0.00 O ATOM 679 CB HIS A 45 -3.001 -4.379 6.010 1.00 0.00 C ATOM 680 CG HIS A 45 -2.768 -4.400 7.490 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.216 -5.415 8.308 1.00 0.00 N ATOM 682 CD2 HIS A 45 -2.128 -3.522 8.297 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.863 -5.161 9.555 1.00 0.00 C ATOM 684 NE2 HIS A 45 -2.201 -4.018 9.576 1.00 0.00 N ATOM 0 H HIS A 45 -5.392 -3.124 5.731 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.549 -2.291 5.797 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.825 -5.051 5.771 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.116 -4.767 5.506 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.649 -2.603 7.992 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.079 -5.782 10.412 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.808 -3.576 10.407 1.00 0.00 H new ATOM 692 N ARG A 46 -4.266 -2.315 3.332 1.00 0.00 N ATOM 693 CA ARG A 46 -4.373 -2.262 1.879 1.00 0.00 C ATOM 694 C ARG A 46 -3.234 -1.443 1.279 1.00 0.00 C ATOM 695 O ARG A 46 -2.741 -1.747 0.191 1.00 0.00 O ATOM 696 CB ARG A 46 -5.719 -1.663 1.466 1.00 0.00 C ATOM 697 CG ARG A 46 -6.033 -0.343 2.151 1.00 0.00 C ATOM 698 CD ARG A 46 -7.032 0.476 1.349 1.00 0.00 C ATOM 699 NE ARG A 46 -6.901 1.907 1.609 1.00 0.00 N ATOM 700 CZ ARG A 46 -7.880 2.783 1.412 1.00 0.00 C ATOM 701 NH1 ARG A 46 -9.056 2.376 0.955 1.00 0.00 N ATOM 702 NH2 ARG A 46 -7.683 4.069 1.672 1.00 0.00 N ATOM 0 H ARG A 46 -4.976 -1.775 3.827 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.305 -3.281 1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.725 -1.513 0.386 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.510 -2.378 1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.434 -0.535 3.146 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.114 0.228 2.282 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.886 0.286 0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.044 0.154 1.594 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.009 2.253 1.961 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -9.211 1.388 0.754 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.806 3.051 0.805 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.779 4.386 2.023 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.435 4.741 1.520 1.00 0.00 H new ATOM 716 N LEU A 47 -2.820 -0.402 1.994 1.00 0.00 N ATOM 717 CA LEU A 47 -1.740 0.462 1.532 1.00 0.00 C ATOM 718 C LEU A 47 -0.423 -0.305 1.458 1.00 0.00 C ATOM 719 O LEU A 47 -0.196 -1.269 2.189 1.00 0.00 O ATOM 720 CB LEU A 47 -1.590 1.666 2.464 1.00 0.00 C ATOM 721 CG LEU A 47 -2.782 2.622 2.522 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.836 3.328 3.868 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.707 3.636 1.389 1.00 0.00 C ATOM 0 H LEU A 47 -3.216 -0.136 2.896 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.991 0.813 0.531 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.395 1.298 3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.711 2.232 2.156 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.696 2.040 2.404 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.691 4.004 3.890 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.937 2.589 4.663 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.919 3.898 4.017 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.563 4.308 1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.786 4.213 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.718 3.114 0.432 1.00 0.00 H new ATOM 735 N PRO A 48 0.468 0.134 0.556 1.00 0.00 N ATOM 736 CA PRO A 48 1.778 -0.494 0.367 1.00 0.00 C ATOM 737 C PRO A 48 2.711 -0.257 1.550 1.00 0.00 C ATOM 738 O PRO A 48 3.300 -1.195 2.085 1.00 0.00 O ATOM 739 CB PRO A 48 2.322 0.190 -0.889 1.00 0.00 C ATOM 740 CG PRO A 48 1.630 1.509 -0.931 1.00 0.00 C ATOM 741 CD PRO A 48 0.264 1.279 -0.348 1.00 0.00 C ATOM 0 HA PRO A 48 1.701 -1.578 0.279 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.404 0.312 -0.836 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.110 -0.397 -1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.179 2.256 -0.357 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.560 1.881 -1.953 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.097 2.156 0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.471 1.055 -1.121 1.00 0.00 H new ATOM 749 N GLU A 49 2.841 1.004 1.952 1.00 0.00 N ATOM 750 CA GLU A 49 3.703 1.363 3.071 1.00 0.00 C ATOM 751 C GLU A 49 3.339 0.561 4.317 1.00 0.00 C ATOM 752 O GLU A 49 4.188 0.301 5.169 1.00 0.00 O ATOM 753 CB GLU A 49 3.596 2.861 3.366 1.00 0.00 C ATOM 754 CG GLU A 49 2.216 3.293 3.830 1.00 0.00 C ATOM 755 CD GLU A 49 2.239 4.608 4.585 1.00 0.00 C ATOM 756 OE1 GLU A 49 3.170 4.813 5.392 1.00 0.00 O ATOM 757 OE2 GLU A 49 1.326 5.432 4.367 1.00 0.00 O ATOM 0 H GLU A 49 2.360 1.793 1.519 1.00 0.00 H new ATOM 0 HA GLU A 49 4.731 1.127 2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.326 3.125 4.131 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.859 3.419 2.468 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.559 3.386 2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.793 2.518 4.470 1.00 0.00 H new ATOM 764 N GLN A 50 2.072 0.173 4.415 1.00 0.00 N ATOM 765 CA GLN A 50 1.595 -0.597 5.558 1.00 0.00 C ATOM 766 C GLN A 50 2.259 -1.970 5.603 1.00 0.00 C ATOM 767 O GLN A 50 2.659 -2.443 6.667 1.00 0.00 O ATOM 768 CB GLN A 50 0.075 -0.754 5.496 1.00 0.00 C ATOM 769 CG GLN A 50 -0.682 0.526 5.811 1.00 0.00 C ATOM 770 CD GLN A 50 -0.510 0.965 7.252 1.00 0.00 C ATOM 771 OE1 GLN A 50 -0.145 0.168 8.117 1.00 0.00 O ATOM 772 NE2 GLN A 50 -0.771 2.240 7.518 1.00 0.00 N ATOM 0 H GLN A 50 1.357 0.379 3.717 1.00 0.00 H new ATOM 0 HA GLN A 50 1.860 -0.055 6.466 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.206 -1.097 4.500 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.231 -1.529 6.198 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.337 1.320 5.149 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.742 0.377 5.604 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.071 2.866 6.771 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.671 2.593 8.470 1.00 0.00 H new ATOM 781 N HIS A 51 2.371 -2.606 4.441 1.00 0.00 N ATOM 782 CA HIS A 51 2.986 -3.925 4.348 1.00 0.00 C ATOM 783 C HIS A 51 4.310 -3.856 3.592 1.00 0.00 C ATOM 784 O HIS A 51 4.663 -4.775 2.853 1.00 0.00 O ATOM 785 CB HIS A 51 2.040 -4.905 3.654 1.00 0.00 C ATOM 786 CG HIS A 51 1.729 -4.535 2.236 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.582 -3.864 1.868 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.424 -4.744 1.094 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.584 -3.679 0.560 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.692 -4.203 0.066 1.00 0.00 N ATOM 0 H HIS A 51 2.044 -2.229 3.551 1.00 0.00 H new ATOM 0 HA HIS A 51 3.184 -4.278 5.360 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.484 -5.900 3.672 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.109 -4.961 4.219 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.153 -3.558 2.506 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.378 -5.244 1.007 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.189 -3.184 -0.009 1.00 0.00 H new ATOM 798 N ASP A 52 5.036 -2.760 3.780 1.00 0.00 N ATOM 799 CA ASP A 52 6.321 -2.570 3.116 1.00 0.00 C ATOM 800 C ASP A 52 6.317 -3.213 1.733 1.00 0.00 C ATOM 801 O ASP A 52 7.254 -3.921 1.363 1.00 0.00 O ATOM 802 CB ASP A 52 7.449 -3.160 3.964 1.00 0.00 C ATOM 803 CG ASP A 52 8.785 -2.497 3.691 1.00 0.00 C ATOM 804 OD1 ASP A 52 9.101 -2.265 2.505 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.514 -2.211 4.663 1.00 0.00 O ATOM 0 H ASP A 52 4.757 -1.989 4.387 1.00 0.00 H new ATOM 0 HA ASP A 52 6.488 -1.499 2.999 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.201 -3.051 5.020 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.529 -4.229 3.764 1.00 0.00 H new ATOM 810 N CYS A 53 5.256 -2.963 0.972 1.00 0.00 N ATOM 811 CA CYS A 53 5.129 -3.517 -0.370 1.00 0.00 C ATOM 812 C CYS A 53 6.480 -3.539 -1.080 1.00 0.00 C ATOM 813 O CYS A 53 7.279 -2.611 -0.948 1.00 0.00 O ATOM 814 CB CYS A 53 4.124 -2.704 -1.187 1.00 0.00 C ATOM 815 SG CYS A 53 3.666 -3.468 -2.776 1.00 0.00 S ATOM 0 H CYS A 53 4.471 -2.380 1.263 1.00 0.00 H new ATOM 0 HA CYS A 53 4.769 -4.542 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.222 -2.559 -0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.542 -1.716 -1.378 1.00 0.00 H new ATOM 820 N THR A 54 6.729 -4.605 -1.834 1.00 0.00 N ATOM 821 CA THR A 54 7.982 -4.749 -2.564 1.00 0.00 C ATOM 822 C THR A 54 7.916 -4.041 -3.913 1.00 0.00 C ATOM 823 O THR A 54 8.924 -3.540 -4.412 1.00 0.00 O ATOM 824 CB THR A 54 8.332 -6.232 -2.792 1.00 0.00 C ATOM 825 OG1 THR A 54 9.593 -6.340 -3.461 1.00 0.00 O ATOM 826 CG2 THR A 54 7.255 -6.922 -3.615 1.00 0.00 C ATOM 0 H THR A 54 6.079 -5.382 -1.955 1.00 0.00 H new ATOM 0 HA THR A 54 8.759 -4.290 -1.953 1.00 0.00 H new ATOM 0 HB THR A 54 8.393 -6.722 -1.820 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.809 -7.286 -3.601 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.524 -7.968 -3.763 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.302 -6.863 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.166 -6.430 -4.583 1.00 0.00 H new ATOM 834 N PHE A 55 6.724 -4.002 -4.499 1.00 0.00 N ATOM 835 CA PHE A 55 6.527 -3.355 -5.791 1.00 0.00 C ATOM 836 C PHE A 55 6.970 -1.896 -5.741 1.00 0.00 C ATOM 837 O PHE A 55 7.155 -1.328 -4.664 1.00 0.00 O ATOM 838 CB PHE A 55 5.058 -3.440 -6.209 1.00 0.00 C ATOM 839 CG PHE A 55 4.860 -3.479 -7.697 1.00 0.00 C ATOM 840 CD1 PHE A 55 4.905 -4.682 -8.384 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.629 -2.314 -8.410 1.00 0.00 C ATOM 842 CE1 PHE A 55 4.723 -4.720 -9.754 1.00 0.00 C ATOM 843 CE2 PHE A 55 4.447 -2.346 -9.779 1.00 0.00 C ATOM 844 CZ PHE A 55 4.493 -3.551 -10.452 1.00 0.00 C ATOM 0 H PHE A 55 5.879 -4.411 -4.099 1.00 0.00 H new ATOM 0 HA PHE A 55 7.138 -3.877 -6.528 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.614 -4.332 -5.768 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.522 -2.583 -5.801 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.084 -5.600 -7.843 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.591 -1.369 -7.889 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.761 -5.664 -10.278 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.269 -1.430 -10.322 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.349 -3.579 -11.522 1.00 0.00 H new ATOM 854 N ASP A 56 7.139 -1.295 -6.914 1.00 0.00 N ATOM 855 CA ASP A 56 7.560 0.098 -7.005 1.00 0.00 C ATOM 856 C ASP A 56 6.513 0.935 -7.735 1.00 0.00 C ATOM 857 O ASP A 56 6.346 0.819 -8.949 1.00 0.00 O ATOM 858 CB ASP A 56 8.905 0.201 -7.726 1.00 0.00 C ATOM 859 CG ASP A 56 8.956 -0.649 -8.981 1.00 0.00 C ATOM 860 OD1 ASP A 56 9.109 -1.882 -8.857 1.00 0.00 O ATOM 861 OD2 ASP A 56 8.842 -0.081 -10.086 1.00 0.00 O ATOM 0 H ASP A 56 6.991 -1.751 -7.814 1.00 0.00 H new ATOM 0 HA ASP A 56 7.669 0.486 -5.992 1.00 0.00 H new ATOM 0 HB2 ASP A 56 9.095 1.242 -7.988 1.00 0.00 H new ATOM 0 HB3 ASP A 56 9.701 -0.108 -7.049 1.00 0.00 H new ATOM 866 N HIS A 57 5.809 1.778 -6.985 1.00 0.00 N ATOM 867 CA HIS A 57 4.778 2.634 -7.560 1.00 0.00 C ATOM 868 C HIS A 57 5.402 3.784 -8.345 1.00 0.00 C ATOM 869 O HIS A 57 6.578 4.101 -8.170 1.00 0.00 O ATOM 870 CB HIS A 57 3.871 3.184 -6.460 1.00 0.00 C ATOM 871 CG HIS A 57 3.434 2.149 -5.470 1.00 0.00 C ATOM 872 ND1 HIS A 57 2.757 1.003 -5.828 1.00 0.00 N ATOM 873 CD2 HIS A 57 3.583 2.091 -4.126 1.00 0.00 C ATOM 874 CE1 HIS A 57 2.507 0.285 -4.748 1.00 0.00 C ATOM 875 NE2 HIS A 57 2.999 0.924 -3.701 1.00 0.00 N ATOM 0 H HIS A 57 5.934 1.886 -5.978 1.00 0.00 H new ATOM 0 HA HIS A 57 4.181 2.032 -8.245 1.00 0.00 H new ATOM 0 HB2 HIS A 57 4.396 3.981 -5.933 1.00 0.00 H new ATOM 0 HB3 HIS A 57 2.989 3.632 -6.918 1.00 0.00 H new ATOM 0 HD1 HIS A 57 2.490 0.749 -6.779 1.00 0.00 H new ATOM 0 HD2 HIS A 57 4.071 2.827 -3.504 1.00 0.00 H new ATOM 0 HE1 HIS A 57 1.989 -0.662 -4.724 1.00 0.00 H new ATOM 883 N MET A 58 4.606 4.405 -9.209 1.00 0.00 N ATOM 884 CA MET A 58 5.081 5.520 -10.020 1.00 0.00 C ATOM 885 C MET A 58 5.729 6.590 -9.146 1.00 0.00 C ATOM 886 O MET A 58 6.809 7.090 -9.459 1.00 0.00 O ATOM 887 CB MET A 58 3.926 6.128 -10.817 1.00 0.00 C ATOM 888 CG MET A 58 2.779 6.618 -9.948 1.00 0.00 C ATOM 889 SD MET A 58 1.368 7.188 -10.916 1.00 0.00 S ATOM 890 CE MET A 58 0.623 8.351 -9.775 1.00 0.00 C ATOM 0 H MET A 58 3.630 4.155 -9.366 1.00 0.00 H new ATOM 0 HA MET A 58 5.830 5.139 -10.714 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.303 6.961 -11.410 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.548 5.384 -11.518 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.459 5.812 -9.287 1.00 0.00 H new ATOM 0 HG3 MET A 58 3.131 7.431 -9.313 1.00 0.00 H new ATOM 0 HE1 MET A 58 -0.265 8.790 -10.231 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.342 7.832 -8.859 1.00 0.00 H new ATOM 0 HE3 MET A 58 1.338 9.140 -9.541 1.00 0.00 H new ATOM 900 N GLY A 59 5.062 6.937 -8.050 1.00 0.00 N ATOM 901 CA GLY A 59 5.588 7.945 -7.149 1.00 0.00 C ATOM 902 C GLY A 59 6.683 7.405 -6.250 1.00 0.00 C ATOM 903 O GLY A 59 6.563 6.307 -5.706 1.00 0.00 O ATOM 0 H GLY A 59 4.166 6.538 -7.770 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.979 8.780 -7.731 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.778 8.337 -6.534 1.00 0.00 H new ATOM 907 N ARG A 60 7.753 8.177 -6.095 1.00 0.00 N ATOM 908 CA ARG A 60 8.875 7.768 -5.258 1.00 0.00 C ATOM 909 C ARG A 60 8.658 8.198 -3.810 1.00 0.00 C ATOM 910 O ARG A 60 8.653 7.370 -2.900 1.00 0.00 O ATOM 911 CB ARG A 60 10.179 8.366 -5.788 1.00 0.00 C ATOM 912 CG ARG A 60 11.413 7.554 -5.428 1.00 0.00 C ATOM 913 CD ARG A 60 11.945 7.931 -4.054 1.00 0.00 C ATOM 914 NE ARG A 60 13.122 7.147 -3.689 1.00 0.00 N ATOM 915 CZ ARG A 60 13.058 5.936 -3.146 1.00 0.00 C ATOM 916 NH1 ARG A 60 11.881 5.374 -2.907 1.00 0.00 N ATOM 917 NH2 ARG A 60 14.173 5.285 -2.841 1.00 0.00 N ATOM 0 H ARG A 60 7.867 9.089 -6.538 1.00 0.00 H new ATOM 0 HA ARG A 60 8.942 6.681 -5.290 1.00 0.00 H new ATOM 0 HB2 ARG A 60 10.115 8.452 -6.873 1.00 0.00 H new ATOM 0 HB3 ARG A 60 10.292 9.376 -5.394 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.169 6.492 -5.446 1.00 0.00 H new ATOM 0 HG3 ARG A 60 12.188 7.716 -6.177 1.00 0.00 H new ATOM 0 HD2 ARG A 60 12.197 8.991 -4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 60 11.164 7.780 -3.309 1.00 0.00 H new ATOM 0 HE ARG A 60 14.043 7.551 -3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 60 11.022 5.871 -3.140 1.00 0.00 H new ATOM 0 HH12 ARG A 60 11.835 4.444 -2.490 1.00 0.00 H new ATOM 0 HH21 ARG A 60 15.080 5.714 -3.023 1.00 0.00 H new ATOM 0 HH22 ARG A 60 14.123 4.355 -2.424 1.00 0.00 H new ATOM 931 N GLY A 61 8.479 9.500 -3.605 1.00 0.00 N ATOM 932 CA GLY A 61 8.265 10.017 -2.266 1.00 0.00 C ATOM 933 C GLY A 61 8.715 11.457 -2.122 1.00 0.00 C ATOM 934 O GLY A 61 8.325 12.319 -2.910 1.00 0.00 O ATOM 0 H GLY A 61 8.478 10.205 -4.342 1.00 0.00 H new ATOM 0 HA2 GLY A 61 7.207 9.944 -2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.805 9.397 -1.550 1.00 0.00 H new ATOM 938 N SER A 62 9.538 11.720 -1.111 1.00 0.00 N ATOM 939 CA SER A 62 10.038 13.067 -0.863 1.00 0.00 C ATOM 940 C SER A 62 11.071 13.065 0.259 1.00 0.00 C ATOM 941 O SER A 62 10.855 12.475 1.317 1.00 0.00 O ATOM 942 CB SER A 62 8.882 14.005 -0.506 1.00 0.00 C ATOM 943 OG SER A 62 8.226 13.578 0.676 1.00 0.00 O ATOM 0 H SER A 62 9.872 11.018 -0.451 1.00 0.00 H new ATOM 0 HA SER A 62 10.518 13.423 -1.774 1.00 0.00 H new ATOM 0 HB2 SER A 62 9.260 15.018 -0.370 1.00 0.00 H new ATOM 0 HB3 SER A 62 8.169 14.039 -1.330 1.00 0.00 H new ATOM 0 HG SER A 62 8.867 13.121 1.259 1.00 0.00 H new ATOM 949 N GLY A 63 12.197 13.731 0.019 1.00 0.00 N ATOM 950 CA GLY A 63 13.249 13.794 1.017 1.00 0.00 C ATOM 951 C GLY A 63 13.509 12.451 1.671 1.00 0.00 C ATOM 952 O GLY A 63 13.338 11.396 1.060 1.00 0.00 O ATOM 0 H GLY A 63 12.399 14.228 -0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 63 14.167 14.151 0.551 1.00 0.00 H new ATOM 0 HA3 GLY A 63 12.976 14.521 1.782 1.00 0.00 H new ATOM 956 N PRO A 64 13.934 12.480 2.943 1.00 0.00 N ATOM 957 CA PRO A 64 14.228 11.264 3.707 1.00 0.00 C ATOM 958 C PRO A 64 12.970 10.471 4.043 1.00 0.00 C ATOM 959 O PRO A 64 13.015 9.250 4.190 1.00 0.00 O ATOM 960 CB PRO A 64 14.881 11.797 4.985 1.00 0.00 C ATOM 961 CG PRO A 64 14.351 13.182 5.131 1.00 0.00 C ATOM 962 CD PRO A 64 14.159 13.702 3.733 1.00 0.00 C ATOM 0 HA PRO A 64 14.857 10.573 3.146 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.624 11.182 5.847 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.968 11.795 4.905 1.00 0.00 H new ATOM 0 HG2 PRO A 64 13.410 13.184 5.681 1.00 0.00 H new ATOM 0 HG3 PRO A 64 15.047 13.809 5.688 1.00 0.00 H new ATOM 0 HD2 PRO A 64 13.310 14.383 3.671 1.00 0.00 H new ATOM 0 HD3 PRO A 64 15.034 14.251 3.384 1.00 0.00 H new ATOM 970 N SER A 65 11.847 11.174 4.162 1.00 0.00 N ATOM 971 CA SER A 65 10.576 10.535 4.483 1.00 0.00 C ATOM 972 C SER A 65 9.411 11.309 3.875 1.00 0.00 C ATOM 973 O SER A 65 9.472 12.529 3.724 1.00 0.00 O ATOM 974 CB SER A 65 10.401 10.435 6.000 1.00 0.00 C ATOM 975 OG SER A 65 9.176 9.804 6.331 1.00 0.00 O ATOM 0 H SER A 65 11.792 12.185 4.041 1.00 0.00 H new ATOM 0 HA SER A 65 10.584 9.531 4.058 1.00 0.00 H new ATOM 0 HB2 SER A 65 11.231 9.873 6.429 1.00 0.00 H new ATOM 0 HB3 SER A 65 10.431 11.432 6.439 1.00 0.00 H new ATOM 0 HG SER A 65 9.088 9.751 7.306 1.00 0.00 H new ATOM 981 N SER A 66 8.348 10.589 3.528 1.00 0.00 N ATOM 982 CA SER A 66 7.169 11.206 2.932 1.00 0.00 C ATOM 983 C SER A 66 6.009 11.230 3.923 1.00 0.00 C ATOM 984 O SER A 66 5.676 10.213 4.530 1.00 0.00 O ATOM 985 CB SER A 66 6.758 10.453 1.665 1.00 0.00 C ATOM 986 OG SER A 66 5.904 11.243 0.857 1.00 0.00 O ATOM 0 H SER A 66 8.280 9.579 3.649 1.00 0.00 H new ATOM 0 HA SER A 66 7.421 12.233 2.669 1.00 0.00 H new ATOM 0 HB2 SER A 66 7.647 10.176 1.098 1.00 0.00 H new ATOM 0 HB3 SER A 66 6.252 9.526 1.937 1.00 0.00 H new ATOM 0 HG SER A 66 5.657 10.740 0.053 1.00 0.00 H new ATOM 992 N GLY A 67 5.397 12.399 4.080 1.00 0.00 N ATOM 993 CA GLY A 67 4.281 12.535 4.998 1.00 0.00 C ATOM 994 C GLY A 67 4.417 13.744 5.902 1.00 0.00 C ATOM 995 O GLY A 67 5.465 14.387 5.887 1.00 0.00 O ATOM 0 H GLY A 67 5.654 13.255 3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.354 12.613 4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 67 4.205 11.635 5.609 1.00 0.00 H new TER 999 GLY A 67 HETATM 1000 ZN ZN A 201 -5.082 -6.555 7.505 1.00 0.00 ZN HETATM 1001 ZN ZN A 401 1.736 -4.651 -2.220 1.00 0.00 ZN