USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 314 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 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 11:sc= 0.0493 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0269 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= -0.0242 (180deg=-0.302) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0393 K(o=-0.039,f=-1.2) USER MOD Single : A 32 HIS : no HE2:sc= -0.785 X(o=-0.78,f=-0.67) USER MOD Single : A 33 LYS NZ :NH3+ 159:sc= -0.185 (180deg=-0.801) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.246 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 -14.295 -6.314 14.284 1.00 0.00 N ATOM 2 CA GLY A 1 -13.718 -5.003 14.517 1.00 0.00 C ATOM 3 C GLY A 1 -14.252 -3.956 13.560 1.00 0.00 C ATOM 4 O GLY A 1 -15.459 -3.870 13.334 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.898 -6.994 14.963 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.327 -6.266 14.405 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.075 -6.623 13.316 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.927 -4.695 15.541 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.634 -5.063 14.417 1.00 0.00 H new ATOM 8 N SER A 2 -13.351 -3.156 12.997 1.00 0.00 N ATOM 9 CA SER A 2 -13.740 -2.106 12.063 1.00 0.00 C ATOM 10 C SER A 2 -12.519 -1.542 11.342 1.00 0.00 C ATOM 11 O SER A 2 -11.383 -1.738 11.775 1.00 0.00 O ATOM 12 CB SER A 2 -14.474 -0.985 12.801 1.00 0.00 C ATOM 13 OG SER A 2 -15.414 -0.347 11.954 1.00 0.00 O ATOM 0 H SER A 2 -12.348 -3.215 13.171 1.00 0.00 H new ATOM 0 HA SER A 2 -14.409 -2.542 11.321 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.984 -1.393 13.674 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.754 -0.253 13.166 1.00 0.00 H new ATOM 0 HG SER A 2 -15.871 0.364 12.450 1.00 0.00 H new ATOM 19 N SER A 3 -12.763 -0.840 10.241 1.00 0.00 N ATOM 20 CA SER A 3 -11.684 -0.249 9.456 1.00 0.00 C ATOM 21 C SER A 3 -12.230 0.776 8.467 1.00 0.00 C ATOM 22 O SER A 3 -13.176 0.502 7.730 1.00 0.00 O ATOM 23 CB SER A 3 -10.916 -1.339 8.706 1.00 0.00 C ATOM 24 OG SER A 3 -11.671 -1.837 7.615 1.00 0.00 O ATOM 0 H SER A 3 -13.698 -0.666 9.871 1.00 0.00 H new ATOM 0 HA SER A 3 -11.005 0.259 10.141 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.969 -0.938 8.344 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.676 -2.154 9.389 1.00 0.00 H new ATOM 0 HG SER A 3 -11.157 -2.531 7.151 1.00 0.00 H new ATOM 30 N GLY A 4 -11.626 1.961 8.459 1.00 0.00 N ATOM 31 CA GLY A 4 -12.065 3.011 7.558 1.00 0.00 C ATOM 32 C GLY A 4 -10.913 3.850 7.042 1.00 0.00 C ATOM 33 O GLY A 4 -9.819 3.829 7.606 1.00 0.00 O ATOM 0 H GLY A 4 -10.841 2.212 9.060 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.592 2.565 6.715 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.777 3.655 8.075 1.00 0.00 H new ATOM 37 N SER A 5 -11.158 4.591 5.966 1.00 0.00 N ATOM 38 CA SER A 5 -10.131 5.438 5.371 1.00 0.00 C ATOM 39 C SER A 5 -10.733 6.741 4.854 1.00 0.00 C ATOM 40 O SER A 5 -11.824 6.750 4.283 1.00 0.00 O ATOM 41 CB SER A 5 -9.430 4.699 4.230 1.00 0.00 C ATOM 42 OG SER A 5 -8.471 3.783 4.729 1.00 0.00 O ATOM 0 H SER A 5 -12.059 4.622 5.489 1.00 0.00 H new ATOM 0 HA SER A 5 -9.400 5.678 6.143 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.168 4.167 3.630 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.943 5.418 3.572 1.00 0.00 H new ATOM 0 HG SER A 5 -8.585 3.685 5.697 1.00 0.00 H new ATOM 48 N SER A 6 -10.015 7.840 5.059 1.00 0.00 N ATOM 49 CA SER A 6 -10.479 9.150 4.618 1.00 0.00 C ATOM 50 C SER A 6 -10.040 9.427 3.183 1.00 0.00 C ATOM 51 O SER A 6 -9.021 8.913 2.723 1.00 0.00 O ATOM 52 CB SER A 6 -9.945 10.243 5.546 1.00 0.00 C ATOM 53 OG SER A 6 -10.298 9.984 6.894 1.00 0.00 O ATOM 0 H SER A 6 -9.109 7.849 5.528 1.00 0.00 H new ATOM 0 HA SER A 6 -11.568 9.153 4.654 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.860 10.303 5.456 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.344 11.210 5.241 1.00 0.00 H new ATOM 0 HG SER A 6 -9.944 10.695 7.467 1.00 0.00 H new ATOM 59 N GLY A 7 -10.818 10.244 2.480 1.00 0.00 N ATOM 60 CA GLY A 7 -10.494 10.576 1.104 1.00 0.00 C ATOM 61 C GLY A 7 -9.898 11.963 0.967 1.00 0.00 C ATOM 62 O GLY A 7 -10.618 12.938 0.747 1.00 0.00 O ATOM 0 H GLY A 7 -11.667 10.682 2.838 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.790 9.841 0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.396 10.510 0.495 1.00 0.00 H new ATOM 66 N THR A 8 -8.579 12.054 1.100 1.00 0.00 N ATOM 67 CA THR A 8 -7.886 13.332 0.993 1.00 0.00 C ATOM 68 C THR A 8 -6.490 13.154 0.407 1.00 0.00 C ATOM 69 O THR A 8 -5.627 12.523 1.016 1.00 0.00 O ATOM 70 CB THR A 8 -7.771 14.026 2.363 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.057 14.089 2.990 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.205 15.430 2.213 1.00 0.00 C ATOM 0 H THR A 8 -7.969 11.257 1.282 1.00 0.00 H new ATOM 0 HA THR A 8 -8.480 13.958 0.326 1.00 0.00 H new ATOM 0 HB THR A 8 -7.092 13.442 2.985 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.975 14.530 3.861 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.133 15.900 3.194 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.214 15.377 1.763 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.862 16.021 1.575 1.00 0.00 H new ATOM 80 N GLY A 9 -6.274 13.715 -0.779 1.00 0.00 N ATOM 81 CA GLY A 9 -4.980 13.606 -1.426 1.00 0.00 C ATOM 82 C GLY A 9 -4.050 14.745 -1.057 1.00 0.00 C ATOM 83 O GLY A 9 -4.188 15.857 -1.566 1.00 0.00 O ATOM 0 H GLY A 9 -6.972 14.243 -1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.517 12.659 -1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.118 13.589 -2.507 1.00 0.00 H new ATOM 87 N GLU A 10 -3.101 14.468 -0.169 1.00 0.00 N ATOM 88 CA GLU A 10 -2.146 15.479 0.269 1.00 0.00 C ATOM 89 C GLU A 10 -0.780 15.252 -0.372 1.00 0.00 C ATOM 90 O GLU A 10 -0.187 16.170 -0.940 1.00 0.00 O ATOM 91 CB GLU A 10 -2.015 15.463 1.793 1.00 0.00 C ATOM 92 CG GLU A 10 -3.315 15.765 2.519 1.00 0.00 C ATOM 93 CD GLU A 10 -3.261 15.398 3.990 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.149 15.388 4.557 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.330 15.122 4.573 1.00 0.00 O ATOM 0 H GLU A 10 -2.973 13.552 0.261 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.519 16.454 -0.046 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.652 14.485 2.108 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.263 16.193 2.092 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.543 16.826 2.421 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.129 15.219 2.042 1.00 0.00 H new ATOM 102 N LYS A 11 -0.286 14.023 -0.278 1.00 0.00 N ATOM 103 CA LYS A 11 1.010 13.672 -0.848 1.00 0.00 C ATOM 104 C LYS A 11 0.862 13.222 -2.298 1.00 0.00 C ATOM 105 O LYS A 11 0.048 12.358 -2.625 1.00 0.00 O ATOM 106 CB LYS A 11 1.670 12.565 -0.024 1.00 0.00 C ATOM 107 CG LYS A 11 2.349 13.069 1.238 1.00 0.00 C ATOM 108 CD LYS A 11 1.334 13.532 2.270 1.00 0.00 C ATOM 109 CE LYS A 11 2.006 14.257 3.426 1.00 0.00 C ATOM 110 NZ LYS A 11 2.549 13.306 4.436 1.00 0.00 N ATOM 0 H LYS A 11 -0.764 13.252 0.188 1.00 0.00 H new ATOM 0 HA LYS A 11 1.642 14.560 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.915 11.828 0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.407 12.053 -0.643 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.965 12.276 1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.017 13.893 0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.608 14.193 1.797 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.782 12.672 2.650 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.814 14.881 3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.288 14.923 3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.999 13.839 5.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.775 12.728 4.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.253 12.687 3.986 1.00 0.00 H new ATOM 124 N PRO A 12 1.667 13.819 -3.189 1.00 0.00 N ATOM 125 CA PRO A 12 1.645 13.494 -4.618 1.00 0.00 C ATOM 126 C PRO A 12 2.199 12.102 -4.904 1.00 0.00 C ATOM 127 O PRO A 12 1.703 11.393 -5.780 1.00 0.00 O ATOM 128 CB PRO A 12 2.545 14.565 -5.240 1.00 0.00 C ATOM 129 CG PRO A 12 3.460 14.977 -4.139 1.00 0.00 C ATOM 130 CD PRO A 12 2.661 14.858 -2.870 1.00 0.00 C ATOM 0 HA PRO A 12 0.631 13.485 -5.018 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.101 14.170 -6.090 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.961 15.409 -5.606 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.343 14.338 -4.106 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.811 15.999 -4.285 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.288 14.569 -2.026 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.185 15.802 -2.605 1.00 0.00 H new ATOM 138 N PHE A 13 3.229 11.715 -4.159 1.00 0.00 N ATOM 139 CA PHE A 13 3.851 10.408 -4.333 1.00 0.00 C ATOM 140 C PHE A 13 3.366 9.429 -3.268 1.00 0.00 C ATOM 141 O PHE A 13 3.509 9.675 -2.070 1.00 0.00 O ATOM 142 CB PHE A 13 5.375 10.531 -4.272 1.00 0.00 C ATOM 143 CG PHE A 13 5.961 11.289 -5.429 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.038 10.711 -6.686 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.436 12.580 -5.260 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.578 11.405 -7.751 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.976 13.280 -6.322 1.00 0.00 C ATOM 148 CZ PHE A 13 7.046 12.692 -7.570 1.00 0.00 C ATOM 0 H PHE A 13 3.651 12.288 -3.428 1.00 0.00 H new ATOM 0 HA PHE A 13 3.564 10.025 -5.312 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.655 11.028 -3.343 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.811 9.533 -4.243 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.671 9.706 -6.835 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.383 13.045 -4.286 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.634 10.942 -8.725 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.343 14.285 -6.177 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.466 13.237 -8.402 1.00 0.00 H new ATOM 158 N LYS A 14 2.790 8.317 -3.713 1.00 0.00 N ATOM 159 CA LYS A 14 2.283 7.299 -2.800 1.00 0.00 C ATOM 160 C LYS A 14 2.694 5.904 -3.259 1.00 0.00 C ATOM 161 O LYS A 14 2.486 5.534 -4.415 1.00 0.00 O ATOM 162 CB LYS A 14 0.759 7.387 -2.700 1.00 0.00 C ATOM 163 CG LYS A 14 0.254 8.763 -2.301 1.00 0.00 C ATOM 164 CD LYS A 14 -1.251 8.765 -2.090 1.00 0.00 C ATOM 165 CE LYS A 14 -1.650 7.887 -0.914 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.019 8.205 -0.423 1.00 0.00 N ATOM 0 H LYS A 14 2.663 8.098 -4.701 1.00 0.00 H new ATOM 0 HA LYS A 14 2.716 7.481 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.324 7.114 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.408 6.655 -1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.751 9.083 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.515 9.486 -3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.594 9.785 -1.917 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.747 8.411 -2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.605 6.839 -1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.934 8.019 -0.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.253 7.585 0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.055 9.198 -0.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.706 8.055 -1.189 1.00 0.00 H new ATOM 180 N CYS A 15 3.275 5.132 -2.347 1.00 0.00 N ATOM 181 CA CYS A 15 3.713 3.777 -2.657 1.00 0.00 C ATOM 182 C CYS A 15 2.606 2.995 -3.358 1.00 0.00 C ATOM 183 O CYS A 15 1.460 2.982 -2.909 1.00 0.00 O ATOM 184 CB CYS A 15 4.136 3.050 -1.379 1.00 0.00 C ATOM 185 SG CYS A 15 5.056 1.505 -1.672 1.00 0.00 S ATOM 0 H CYS A 15 3.454 5.423 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 15 4.569 3.843 -3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.753 3.720 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.247 2.825 -0.791 1.00 0.00 H new ATOM 190 N VAL A 16 2.958 2.343 -4.462 1.00 0.00 N ATOM 191 CA VAL A 16 1.996 1.557 -5.225 1.00 0.00 C ATOM 192 C VAL A 16 1.796 0.179 -4.604 1.00 0.00 C ATOM 193 O VAL A 16 1.210 -0.710 -5.219 1.00 0.00 O ATOM 194 CB VAL A 16 2.445 1.387 -6.689 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.635 0.444 -6.777 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.292 0.885 -7.544 1.00 0.00 C ATOM 0 H VAL A 16 3.902 2.344 -4.848 1.00 0.00 H new ATOM 0 HA VAL A 16 1.053 2.103 -5.203 1.00 0.00 H new ATOM 0 HB VAL A 16 2.754 2.360 -7.071 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.938 0.336 -7.819 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.465 0.850 -6.198 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.357 -0.531 -6.377 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.627 0.771 -8.575 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.950 -0.078 -7.164 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.472 1.602 -7.506 1.00 0.00 H new ATOM 206 N GLU A 17 2.288 0.011 -3.380 1.00 0.00 N ATOM 207 CA GLU A 17 2.163 -1.260 -2.675 1.00 0.00 C ATOM 208 C GLU A 17 1.298 -1.107 -1.427 1.00 0.00 C ATOM 209 O GLU A 17 0.548 -2.013 -1.064 1.00 0.00 O ATOM 210 CB GLU A 17 3.545 -1.793 -2.290 1.00 0.00 C ATOM 211 CG GLU A 17 4.481 -1.970 -3.473 1.00 0.00 C ATOM 212 CD GLU A 17 4.368 -3.343 -4.106 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.005 -4.298 -3.388 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.642 -3.462 -5.319 1.00 0.00 O ATOM 0 H GLU A 17 2.776 0.738 -2.857 1.00 0.00 H new ATOM 0 HA GLU A 17 1.681 -1.972 -3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.002 -1.109 -1.575 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.427 -2.751 -1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.261 -1.209 -4.222 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.508 -1.808 -3.146 1.00 0.00 H new ATOM 221 N CYS A 18 1.409 0.045 -0.775 1.00 0.00 N ATOM 222 CA CYS A 18 0.640 0.318 0.432 1.00 0.00 C ATOM 223 C CYS A 18 -0.125 1.633 0.304 1.00 0.00 C ATOM 224 O CYS A 18 -1.193 1.802 0.892 1.00 0.00 O ATOM 225 CB CYS A 18 1.564 0.370 1.651 1.00 0.00 C ATOM 226 SG CYS A 18 2.902 1.598 1.517 1.00 0.00 S ATOM 0 H CYS A 18 2.025 0.805 -1.063 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.080 -0.490 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.968 0.593 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.004 -0.616 1.803 1.00 0.00 H new ATOM 231 N GLY A 19 0.430 2.561 -0.469 1.00 0.00 N ATOM 232 CA GLY A 19 -0.213 3.848 -0.660 1.00 0.00 C ATOM 233 C GLY A 19 0.342 4.916 0.260 1.00 0.00 C ATOM 234 O GLY A 19 -0.357 5.866 0.614 1.00 0.00 O ATOM 0 H GLY A 19 1.313 2.445 -0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.087 4.164 -1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.284 3.745 -0.487 1.00 0.00 H new ATOM 238 N LYS A 20 1.602 4.761 0.652 1.00 0.00 N ATOM 239 CA LYS A 20 2.252 5.719 1.538 1.00 0.00 C ATOM 240 C LYS A 20 2.134 7.137 0.987 1.00 0.00 C ATOM 241 O LYS A 20 1.463 7.369 -0.017 1.00 0.00 O ATOM 242 CB LYS A 20 3.726 5.354 1.725 1.00 0.00 C ATOM 243 CG LYS A 20 4.315 5.851 3.034 1.00 0.00 C ATOM 244 CD LYS A 20 5.309 4.858 3.612 1.00 0.00 C ATOM 245 CE LYS A 20 4.619 3.582 4.069 1.00 0.00 C ATOM 246 NZ LYS A 20 5.319 2.957 5.226 1.00 0.00 N ATOM 0 H LYS A 20 2.194 3.980 0.370 1.00 0.00 H new ATOM 0 HA LYS A 20 1.749 5.681 2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.832 4.270 1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.302 5.768 0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.809 6.809 2.871 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.513 6.024 3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.062 4.617 2.862 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.831 5.312 4.454 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.589 3.805 4.345 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.581 2.873 3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.985 1.980 5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.344 2.953 5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.118 3.501 6.089 1.00 0.00 H new ATOM 260 N GLY A 21 2.794 8.082 1.651 1.00 0.00 N ATOM 261 CA GLY A 21 2.751 9.464 1.211 1.00 0.00 C ATOM 262 C GLY A 21 4.091 10.159 1.351 1.00 0.00 C ATOM 263 O GLY A 21 4.450 10.617 2.435 1.00 0.00 O ATOM 0 H GLY A 21 3.357 7.915 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.433 9.501 0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.003 10.004 1.791 1.00 0.00 H new ATOM 267 N PHE A 22 4.833 10.236 0.251 1.00 0.00 N ATOM 268 CA PHE A 22 6.143 10.877 0.256 1.00 0.00 C ATOM 269 C PHE A 22 6.078 12.251 -0.404 1.00 0.00 C ATOM 270 O PHE A 22 5.123 12.566 -1.114 1.00 0.00 O ATOM 271 CB PHE A 22 7.167 9.999 -0.466 1.00 0.00 C ATOM 272 CG PHE A 22 7.235 8.596 0.066 1.00 0.00 C ATOM 273 CD1 PHE A 22 8.021 8.296 1.167 1.00 0.00 C ATOM 274 CD2 PHE A 22 6.513 7.578 -0.534 1.00 0.00 C ATOM 275 CE1 PHE A 22 8.086 7.006 1.658 1.00 0.00 C ATOM 276 CE2 PHE A 22 6.573 6.285 -0.047 1.00 0.00 C ATOM 277 CZ PHE A 22 7.360 5.999 1.051 1.00 0.00 C ATOM 0 H PHE A 22 4.550 9.863 -0.655 1.00 0.00 H new ATOM 0 HA PHE A 22 6.453 11.006 1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.921 9.965 -1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.152 10.459 -0.382 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.589 9.079 1.647 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.896 7.796 -1.393 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.704 6.785 2.516 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.005 5.500 -0.525 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.408 4.991 1.435 1.00 0.00 H new ATOM 287 N SER A 23 7.101 13.065 -0.164 1.00 0.00 N ATOM 288 CA SER A 23 7.159 14.407 -0.732 1.00 0.00 C ATOM 289 C SER A 23 8.221 14.489 -1.825 1.00 0.00 C ATOM 290 O SER A 23 8.307 15.482 -2.548 1.00 0.00 O ATOM 291 CB SER A 23 7.458 15.434 0.362 1.00 0.00 C ATOM 292 OG SER A 23 6.500 15.361 1.405 1.00 0.00 O ATOM 0 H SER A 23 7.901 12.819 0.420 1.00 0.00 H new ATOM 0 HA SER A 23 6.188 14.630 -1.175 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.455 15.259 0.767 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.459 16.436 -0.066 1.00 0.00 H new ATOM 0 HG SER A 23 6.714 16.026 2.093 1.00 0.00 H new ATOM 298 N ARG A 24 9.026 13.438 -1.938 1.00 0.00 N ATOM 299 CA ARG A 24 10.083 13.391 -2.942 1.00 0.00 C ATOM 300 C ARG A 24 10.190 11.997 -3.554 1.00 0.00 C ATOM 301 O ARG A 24 9.959 10.993 -2.880 1.00 0.00 O ATOM 302 CB ARG A 24 11.423 13.791 -2.321 1.00 0.00 C ATOM 303 CG ARG A 24 12.624 13.427 -3.179 1.00 0.00 C ATOM 304 CD ARG A 24 13.925 13.889 -2.541 1.00 0.00 C ATOM 305 NE ARG A 24 14.103 15.335 -2.645 1.00 0.00 N ATOM 306 CZ ARG A 24 15.284 15.938 -2.567 1.00 0.00 C ATOM 307 NH1 ARG A 24 16.386 15.223 -2.384 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.365 17.258 -2.671 1.00 0.00 N ATOM 0 H ARG A 24 8.967 12.608 -1.348 1.00 0.00 H new ATOM 0 HA ARG A 24 9.831 14.098 -3.733 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.426 14.867 -2.145 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.522 13.308 -1.349 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.653 12.347 -3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.519 13.881 -4.164 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.937 13.597 -1.491 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.763 13.385 -3.022 1.00 0.00 H new ATOM 0 HE ARG A 24 13.275 15.914 -2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.328 14.208 -2.303 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.292 15.688 -2.324 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.520 17.811 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.273 17.720 -2.611 1.00 0.00 H new ATOM 322 N ARG A 25 10.540 11.944 -4.835 1.00 0.00 N ATOM 323 CA ARG A 25 10.675 10.674 -5.538 1.00 0.00 C ATOM 324 C ARG A 25 11.504 9.687 -4.722 1.00 0.00 C ATOM 325 O ARG A 25 11.007 8.641 -4.303 1.00 0.00 O ATOM 326 CB ARG A 25 11.323 10.891 -6.907 1.00 0.00 C ATOM 327 CG ARG A 25 10.422 11.607 -7.900 1.00 0.00 C ATOM 328 CD ARG A 25 9.514 10.631 -8.632 1.00 0.00 C ATOM 329 NE ARG A 25 10.151 10.080 -9.825 1.00 0.00 N ATOM 330 CZ ARG A 25 9.543 9.253 -10.668 1.00 0.00 C ATOM 331 NH1 ARG A 25 8.288 8.884 -10.450 1.00 0.00 N ATOM 332 NH2 ARG A 25 10.189 8.793 -11.731 1.00 0.00 N ATOM 0 H ARG A 25 10.735 12.766 -5.407 1.00 0.00 H new ATOM 0 HA ARG A 25 9.678 10.257 -5.678 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.239 11.468 -6.779 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.610 9.924 -7.321 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.816 12.346 -7.376 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.033 12.149 -8.622 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.239 9.818 -7.960 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.591 11.137 -8.915 1.00 0.00 H new ATOM 0 HE ARG A 25 11.116 10.345 -10.022 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.788 9.235 -9.634 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.823 8.249 -11.099 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.154 9.074 -11.902 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.720 8.158 -12.377 1.00 0.00 H new ATOM 346 N SER A 26 12.770 10.025 -4.501 1.00 0.00 N ATOM 347 CA SER A 26 13.669 9.166 -3.739 1.00 0.00 C ATOM 348 C SER A 26 12.977 8.627 -2.491 1.00 0.00 C ATOM 349 O SER A 26 12.952 7.420 -2.254 1.00 0.00 O ATOM 350 CB SER A 26 14.931 9.936 -3.345 1.00 0.00 C ATOM 351 OG SER A 26 15.941 9.056 -2.880 1.00 0.00 O ATOM 0 H SER A 26 13.197 10.888 -4.839 1.00 0.00 H new ATOM 0 HA SER A 26 13.949 8.323 -4.370 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.301 10.498 -4.203 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.690 10.662 -2.568 1.00 0.00 H new ATOM 0 HG SER A 26 16.738 9.572 -2.636 1.00 0.00 H new ATOM 357 N ALA A 27 12.417 9.532 -1.695 1.00 0.00 N ATOM 358 CA ALA A 27 11.723 9.149 -0.472 1.00 0.00 C ATOM 359 C ALA A 27 10.777 7.979 -0.721 1.00 0.00 C ATOM 360 O ALA A 27 10.556 7.147 0.160 1.00 0.00 O ATOM 361 CB ALA A 27 10.959 10.336 0.096 1.00 0.00 C ATOM 0 H ALA A 27 12.431 10.536 -1.875 1.00 0.00 H new ATOM 0 HA ALA A 27 12.470 8.830 0.255 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.446 10.035 1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.656 11.143 0.321 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.227 10.681 -0.635 1.00 0.00 H new ATOM 367 N LEU A 28 10.219 7.921 -1.926 1.00 0.00 N ATOM 368 CA LEU A 28 9.296 6.853 -2.291 1.00 0.00 C ATOM 369 C LEU A 28 10.035 5.698 -2.959 1.00 0.00 C ATOM 370 O LEU A 28 9.581 4.556 -2.927 1.00 0.00 O ATOM 371 CB LEU A 28 8.210 7.388 -3.226 1.00 0.00 C ATOM 372 CG LEU A 28 7.428 6.338 -4.017 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.726 5.373 -3.074 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.424 7.008 -4.944 1.00 0.00 C ATOM 0 H LEU A 28 10.390 8.601 -2.666 1.00 0.00 H new ATOM 0 HA LEU A 28 8.830 6.482 -1.378 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.503 7.969 -2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.674 8.076 -3.933 1.00 0.00 H new ATOM 0 HG LEU A 28 8.132 5.770 -4.626 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.175 4.633 -3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.466 4.869 -2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.033 5.925 -2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.877 6.246 -5.499 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.724 7.601 -4.355 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.951 7.657 -5.643 1.00 0.00 H new ATOM 386 N ASN A 29 11.179 6.006 -3.563 1.00 0.00 N ATOM 387 CA ASN A 29 11.983 4.993 -4.238 1.00 0.00 C ATOM 388 C ASN A 29 12.762 4.156 -3.228 1.00 0.00 C ATOM 389 O ASN A 29 13.096 3.000 -3.490 1.00 0.00 O ATOM 390 CB ASN A 29 12.948 5.653 -5.224 1.00 0.00 C ATOM 391 CG ASN A 29 12.235 6.541 -6.225 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.017 6.461 -6.386 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.993 7.393 -6.905 1.00 0.00 N ATOM 0 H ASN A 29 11.569 6.948 -3.599 1.00 0.00 H new ATOM 0 HA ASN A 29 11.309 4.334 -4.786 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.678 6.245 -4.672 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.502 4.881 -5.758 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.569 8.015 -7.593 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.999 7.425 -6.739 1.00 0.00 H new ATOM 400 N VAL A 30 13.049 4.747 -2.073 1.00 0.00 N ATOM 401 CA VAL A 30 13.788 4.056 -1.023 1.00 0.00 C ATOM 402 C VAL A 30 12.883 3.104 -0.250 1.00 0.00 C ATOM 403 O VAL A 30 13.303 2.016 0.146 1.00 0.00 O ATOM 404 CB VAL A 30 14.427 5.053 -0.038 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.430 6.134 0.351 1.00 0.00 C ATOM 406 CG2 VAL A 30 14.944 4.325 1.194 1.00 0.00 C ATOM 0 H VAL A 30 12.781 5.703 -1.840 1.00 0.00 H new ATOM 0 HA VAL A 30 14.576 3.485 -1.513 1.00 0.00 H new ATOM 0 HB VAL A 30 15.272 5.533 -0.531 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.900 6.829 1.047 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.112 6.674 -0.541 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.563 5.675 0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.392 5.044 1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.117 3.817 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.693 3.592 0.896 1.00 0.00 H new ATOM 416 N HIS A 31 11.638 3.519 -0.040 1.00 0.00 N ATOM 417 CA HIS A 31 10.672 2.701 0.685 1.00 0.00 C ATOM 418 C HIS A 31 10.225 1.511 -0.159 1.00 0.00 C ATOM 419 O HIS A 31 9.677 0.539 0.361 1.00 0.00 O ATOM 420 CB HIS A 31 9.459 3.542 1.084 1.00 0.00 C ATOM 421 CG HIS A 31 8.263 2.724 1.464 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.017 2.304 2.755 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.240 2.251 0.715 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.896 1.606 2.782 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.404 1.560 1.557 1.00 0.00 N ATOM 0 H HIS A 31 11.274 4.416 -0.361 1.00 0.00 H new ATOM 0 HA HIS A 31 11.156 2.323 1.586 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.732 4.183 1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.192 4.197 0.255 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.608 2.502 3.562 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.106 2.391 -0.347 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.456 1.150 3.657 1.00 0.00 H new ATOM 433 N HIS A 32 10.463 1.595 -1.464 1.00 0.00 N ATOM 434 CA HIS A 32 10.085 0.525 -2.381 1.00 0.00 C ATOM 435 C HIS A 32 10.979 -0.696 -2.188 1.00 0.00 C ATOM 436 O HIS A 32 10.518 -1.835 -2.262 1.00 0.00 O ATOM 437 CB HIS A 32 10.170 1.010 -3.828 1.00 0.00 C ATOM 438 CG HIS A 32 8.896 1.616 -4.332 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.828 2.379 -5.479 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.637 1.568 -3.838 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.581 2.774 -5.668 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.839 2.295 -4.687 1.00 0.00 N ATOM 0 H HIS A 32 10.916 2.393 -1.910 1.00 0.00 H new ATOM 0 HA HIS A 32 9.056 0.239 -2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.970 1.746 -3.910 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.442 0.171 -4.468 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.616 2.603 -6.086 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.319 1.054 -2.943 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.229 3.385 -6.486 1.00 0.00 H new ATOM 450 N LYS A 33 12.262 -0.452 -1.942 1.00 0.00 N ATOM 451 CA LYS A 33 13.222 -1.530 -1.738 1.00 0.00 C ATOM 452 C LYS A 33 12.833 -2.384 -0.535 1.00 0.00 C ATOM 453 O LYS A 33 13.348 -3.488 -0.353 1.00 0.00 O ATOM 454 CB LYS A 33 14.627 -0.959 -1.539 1.00 0.00 C ATOM 455 CG LYS A 33 15.323 -0.590 -2.837 1.00 0.00 C ATOM 456 CD LYS A 33 15.046 0.852 -3.228 1.00 0.00 C ATOM 457 CE LYS A 33 16.083 1.798 -2.642 1.00 0.00 C ATOM 458 NZ LYS A 33 17.452 1.504 -3.149 1.00 0.00 N ATOM 0 H LYS A 33 12.661 0.485 -1.879 1.00 0.00 H new ATOM 0 HA LYS A 33 13.216 -2.161 -2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.564 -0.074 -0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.235 -1.690 -1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.397 -0.739 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.987 -1.255 -3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.043 0.941 -4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.053 1.140 -2.882 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.817 2.826 -2.889 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.074 1.719 -1.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.054 2.343 -3.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.857 0.709 -2.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.403 1.254 -4.157 1.00 0.00 H new ATOM 472 N LEU A 34 11.923 -1.867 0.282 1.00 0.00 N ATOM 473 CA LEU A 34 11.464 -2.584 1.467 1.00 0.00 C ATOM 474 C LEU A 34 10.379 -3.593 1.107 1.00 0.00 C ATOM 475 O LEU A 34 10.313 -4.681 1.682 1.00 0.00 O ATOM 476 CB LEU A 34 10.933 -1.598 2.510 1.00 0.00 C ATOM 477 CG LEU A 34 11.948 -0.598 3.066 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.250 0.461 3.904 1.00 0.00 C ATOM 479 CD2 LEU A 34 13.009 -1.317 3.887 1.00 0.00 C ATOM 0 H LEU A 34 11.488 -0.954 0.146 1.00 0.00 H new ATOM 0 HA LEU A 34 12.313 -3.125 1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.108 -1.040 2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.521 -2.168 3.343 1.00 0.00 H new ATOM 0 HG LEU A 34 12.439 -0.103 2.228 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.988 1.163 4.291 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.528 0.996 3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.732 -0.016 4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.723 -0.591 4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.534 -1.839 4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.531 -2.037 3.257 1.00 0.00 H new ATOM 491 N HIS A 35 9.531 -3.228 0.151 1.00 0.00 N ATOM 492 CA HIS A 35 8.450 -4.103 -0.288 1.00 0.00 C ATOM 493 C HIS A 35 9.003 -5.335 -0.997 1.00 0.00 C ATOM 494 O HIS A 35 8.892 -6.455 -0.497 1.00 0.00 O ATOM 495 CB HIS A 35 7.500 -3.348 -1.218 1.00 0.00 C ATOM 496 CG HIS A 35 6.374 -2.669 -0.501 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.267 -3.342 -0.029 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.188 -1.368 -0.175 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.448 -2.485 0.555 1.00 0.00 C ATOM 500 NE2 HIS A 35 4.985 -1.280 0.481 1.00 0.00 N ATOM 0 H HIS A 35 9.572 -2.332 -0.335 1.00 0.00 H new ATOM 0 HA HIS A 35 7.899 -4.430 0.594 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.067 -2.602 -1.776 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.088 -4.046 -1.947 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.105 -4.345 -0.117 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.861 -0.551 -0.391 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.501 -2.728 1.014 1.00 0.00 H new ATOM 508 N THR A 36 9.599 -5.122 -2.166 1.00 0.00 N ATOM 509 CA THR A 36 10.167 -6.214 -2.945 1.00 0.00 C ATOM 510 C THR A 36 11.218 -6.973 -2.143 1.00 0.00 C ATOM 511 O THR A 36 12.211 -6.397 -1.701 1.00 0.00 O ATOM 512 CB THR A 36 10.805 -5.701 -4.250 1.00 0.00 C ATOM 513 OG1 THR A 36 11.388 -6.792 -4.972 1.00 0.00 O ATOM 514 CG2 THR A 36 11.870 -4.655 -3.956 1.00 0.00 C ATOM 0 H THR A 36 9.701 -4.202 -2.594 1.00 0.00 H new ATOM 0 HA THR A 36 9.346 -6.887 -3.191 1.00 0.00 H new ATOM 0 HB THR A 36 10.023 -5.242 -4.855 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.790 -6.458 -5.801 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.307 -4.307 -4.892 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.418 -3.813 -3.432 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.649 -5.094 -3.333 1.00 0.00 H new ATOM 522 N GLY A 37 10.992 -8.271 -1.958 1.00 0.00 N ATOM 523 CA GLY A 37 11.929 -9.087 -1.209 1.00 0.00 C ATOM 524 C GLY A 37 13.072 -9.593 -2.067 1.00 0.00 C ATOM 525 O GLY A 37 12.849 -10.183 -3.123 1.00 0.00 O ATOM 0 H GLY A 37 10.177 -8.771 -2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.331 -8.505 -0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.401 -9.936 -0.775 1.00 0.00 H new ATOM 529 N GLU A 38 14.299 -9.359 -1.612 1.00 0.00 N ATOM 530 CA GLU A 38 15.481 -9.793 -2.347 1.00 0.00 C ATOM 531 C GLU A 38 15.326 -11.234 -2.824 1.00 0.00 C ATOM 532 O GLU A 38 15.322 -12.169 -2.023 1.00 0.00 O ATOM 533 CB GLU A 38 16.729 -9.665 -1.472 1.00 0.00 C ATOM 534 CG GLU A 38 17.032 -8.238 -1.049 1.00 0.00 C ATOM 535 CD GLU A 38 16.210 -7.796 0.146 1.00 0.00 C ATOM 536 OE1 GLU A 38 15.716 -8.674 0.884 1.00 0.00 O ATOM 537 OE2 GLU A 38 16.061 -6.572 0.343 1.00 0.00 O ATOM 0 H GLU A 38 14.500 -8.872 -0.739 1.00 0.00 H new ATOM 0 HA GLU A 38 15.591 -9.149 -3.220 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.602 -10.280 -0.581 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.586 -10.064 -2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 38 18.092 -8.152 -0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.840 -7.567 -1.886 1.00 0.00 H new ATOM 544 N LYS A 39 15.199 -11.407 -4.136 1.00 0.00 N ATOM 545 CA LYS A 39 15.044 -12.733 -4.722 1.00 0.00 C ATOM 546 C LYS A 39 15.623 -12.775 -6.132 1.00 0.00 C ATOM 547 O LYS A 39 15.456 -11.848 -6.925 1.00 0.00 O ATOM 548 CB LYS A 39 13.567 -13.130 -4.753 1.00 0.00 C ATOM 549 CG LYS A 39 12.930 -13.214 -3.377 1.00 0.00 C ATOM 550 CD LYS A 39 13.309 -14.502 -2.665 1.00 0.00 C ATOM 551 CE LYS A 39 12.307 -14.851 -1.574 1.00 0.00 C ATOM 552 NZ LYS A 39 12.421 -13.938 -0.404 1.00 0.00 N ATOM 0 H LYS A 39 15.200 -10.645 -4.814 1.00 0.00 H new ATOM 0 HA LYS A 39 15.591 -13.443 -4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.018 -12.406 -5.355 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.470 -14.096 -5.249 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.244 -12.360 -2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.846 -13.156 -3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.361 -15.317 -3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.303 -14.399 -2.229 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.296 -14.798 -1.979 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.467 -15.879 -1.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.722 -14.209 0.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.378 -14.007 -0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.243 -12.960 -0.709 1.00 0.00 H new ATOM 566 N PRO A 40 16.318 -13.876 -6.455 1.00 0.00 N ATOM 567 CA PRO A 40 16.933 -14.066 -7.772 1.00 0.00 C ATOM 568 C PRO A 40 15.897 -14.278 -8.871 1.00 0.00 C ATOM 569 O PRO A 40 16.232 -14.313 -10.055 1.00 0.00 O ATOM 570 CB PRO A 40 17.784 -15.325 -7.588 1.00 0.00 C ATOM 571 CG PRO A 40 17.126 -16.067 -6.477 1.00 0.00 C ATOM 572 CD PRO A 40 16.556 -15.020 -5.560 1.00 0.00 C ATOM 0 HA PRO A 40 17.504 -13.192 -8.085 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.812 -15.921 -8.500 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.815 -15.073 -7.340 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.342 -16.722 -6.856 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.842 -16.698 -5.951 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.634 -15.359 -5.087 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.250 -14.766 -4.759 1.00 0.00 H new ATOM 580 N SER A 41 14.638 -14.420 -8.471 1.00 0.00 N ATOM 581 CA SER A 41 13.553 -14.633 -9.422 1.00 0.00 C ATOM 582 C SER A 41 13.703 -13.716 -10.632 1.00 0.00 C ATOM 583 O SER A 41 13.738 -14.175 -11.772 1.00 0.00 O ATOM 584 CB SER A 41 12.201 -14.390 -8.748 1.00 0.00 C ATOM 585 OG SER A 41 12.087 -13.050 -8.301 1.00 0.00 O ATOM 0 H SER A 41 14.344 -14.391 -7.495 1.00 0.00 H new ATOM 0 HA SER A 41 13.600 -15.667 -9.764 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.397 -14.612 -9.449 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.085 -15.069 -7.904 1.00 0.00 H new ATOM 0 HG SER A 41 11.214 -12.920 -7.876 1.00 0.00 H new ATOM 591 N GLY A 42 13.792 -12.414 -10.373 1.00 0.00 N ATOM 592 CA GLY A 42 13.937 -11.452 -11.449 1.00 0.00 C ATOM 593 C GLY A 42 15.313 -10.816 -11.476 1.00 0.00 C ATOM 594 O GLY A 42 16.214 -11.264 -12.186 1.00 0.00 O ATOM 0 H GLY A 42 13.766 -12.009 -9.437 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.750 -11.947 -12.402 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.182 -10.673 -11.340 1.00 0.00 H new ATOM 598 N PRO A 43 15.489 -9.744 -10.689 1.00 0.00 N ATOM 599 CA PRO A 43 16.762 -9.022 -10.609 1.00 0.00 C ATOM 600 C PRO A 43 17.847 -9.835 -9.911 1.00 0.00 C ATOM 601 O PRO A 43 17.692 -10.234 -8.757 1.00 0.00 O ATOM 602 CB PRO A 43 16.413 -7.778 -9.787 1.00 0.00 C ATOM 603 CG PRO A 43 15.234 -8.183 -8.971 1.00 0.00 C ATOM 604 CD PRO A 43 14.460 -9.155 -9.817 1.00 0.00 C ATOM 0 HA PRO A 43 17.166 -8.798 -11.596 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.247 -7.474 -9.154 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.177 -6.931 -10.431 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.547 -8.644 -8.034 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.623 -7.318 -8.712 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.967 -9.913 -9.209 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.683 -8.655 -10.394 1.00 0.00 H new ATOM 612 N SER A 44 18.946 -10.076 -10.618 1.00 0.00 N ATOM 613 CA SER A 44 20.056 -10.845 -10.067 1.00 0.00 C ATOM 614 C SER A 44 20.856 -10.008 -9.074 1.00 0.00 C ATOM 615 O SER A 44 21.432 -8.981 -9.432 1.00 0.00 O ATOM 616 CB SER A 44 20.972 -11.336 -11.191 1.00 0.00 C ATOM 617 OG SER A 44 20.312 -12.288 -12.007 1.00 0.00 O ATOM 0 H SER A 44 19.092 -9.750 -11.573 1.00 0.00 H new ATOM 0 HA SER A 44 19.644 -11.706 -9.541 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.292 -10.490 -11.800 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.871 -11.780 -10.764 1.00 0.00 H new ATOM 0 HG SER A 44 20.917 -12.585 -12.718 1.00 0.00 H new ATOM 623 N SER A 45 20.887 -10.456 -7.823 1.00 0.00 N ATOM 624 CA SER A 45 21.612 -9.748 -6.775 1.00 0.00 C ATOM 625 C SER A 45 21.152 -8.296 -6.681 1.00 0.00 C ATOM 626 O SER A 45 21.960 -7.388 -6.494 1.00 0.00 O ATOM 627 CB SER A 45 23.118 -9.801 -7.042 1.00 0.00 C ATOM 628 OG SER A 45 23.640 -11.088 -6.762 1.00 0.00 O ATOM 0 H SER A 45 20.418 -11.306 -7.511 1.00 0.00 H new ATOM 0 HA SER A 45 21.401 -10.240 -5.826 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.315 -9.543 -8.083 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.626 -9.057 -6.428 1.00 0.00 H new ATOM 0 HG SER A 45 24.603 -11.097 -6.942 1.00 0.00 H new ATOM 634 N GLY A 46 19.845 -8.087 -6.813 1.00 0.00 N ATOM 635 CA GLY A 46 19.298 -6.744 -6.741 1.00 0.00 C ATOM 636 C GLY A 46 18.027 -6.680 -5.919 1.00 0.00 C ATOM 637 O GLY A 46 17.972 -7.289 -4.851 1.00 0.00 O ATOM 0 H GLY A 46 19.156 -8.823 -6.968 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.041 -6.075 -6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.094 -6.384 -7.749 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 4.817 0.756 0.545 1.00 0.00 ZN