USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 269 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 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 22 ASN : amide:sc= 0.0961 K(o=0.096,f=-4.4!) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 3 SER OG : rot 180:sc= 0.0219 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.238 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00863 USER MOD Single : A 10 MET CE :methyl -150:sc= -1.69 (180deg=-4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 1.13 (180deg=1.13) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0.435 X(o=0.43,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.706 -19.635 -7.939 1.00 0.00 N ATOM 2 CA GLY A 1 8.463 -18.800 -8.896 1.00 0.00 C ATOM 3 C GLY A 1 7.531 -17.910 -9.700 1.00 0.00 C ATOM 4 O GLY A 1 6.700 -17.208 -9.124 1.00 0.00 O ATOM 0 H1 GLY A 1 8.366 -20.233 -7.403 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.182 -19.022 -7.282 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.036 -20.238 -8.458 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.183 -18.185 -8.356 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.032 -19.439 -9.571 1.00 0.00 H new ATOM 10 N SER A 2 7.607 -17.969 -11.034 1.00 0.00 N ATOM 11 CA SER A 2 6.725 -17.226 -11.964 1.00 0.00 C ATOM 12 C SER A 2 5.238 -17.625 -11.879 1.00 0.00 C ATOM 13 O SER A 2 4.362 -16.891 -12.341 1.00 0.00 O ATOM 14 CB SER A 2 7.233 -17.396 -13.401 1.00 0.00 C ATOM 15 OG SER A 2 7.317 -18.774 -13.744 1.00 0.00 O ATOM 0 H SER A 2 8.297 -18.546 -11.516 1.00 0.00 H new ATOM 0 HA SER A 2 6.770 -16.181 -11.659 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.563 -16.884 -14.092 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.213 -16.930 -13.503 1.00 0.00 H new ATOM 0 HG SER A 2 7.641 -18.863 -14.665 1.00 0.00 H new ATOM 21 N SER A 3 4.945 -18.760 -11.236 1.00 0.00 N ATOM 22 CA SER A 3 3.611 -19.234 -10.843 1.00 0.00 C ATOM 23 C SER A 3 2.925 -18.384 -9.756 1.00 0.00 C ATOM 24 O SER A 3 1.710 -18.498 -9.570 1.00 0.00 O ATOM 25 CB SER A 3 3.750 -20.680 -10.343 1.00 0.00 C ATOM 26 OG SER A 3 4.780 -20.777 -9.361 1.00 0.00 O ATOM 0 H SER A 3 5.677 -19.414 -10.958 1.00 0.00 H new ATOM 0 HA SER A 3 2.973 -19.157 -11.723 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.804 -21.016 -9.919 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.976 -21.340 -11.181 1.00 0.00 H new ATOM 0 HG SER A 3 4.852 -21.705 -9.053 1.00 0.00 H new ATOM 32 N GLY A 4 3.669 -17.531 -9.037 1.00 0.00 N ATOM 33 CA GLY A 4 3.143 -16.644 -7.992 1.00 0.00 C ATOM 34 C GLY A 4 2.239 -15.520 -8.524 1.00 0.00 C ATOM 35 O GLY A 4 2.357 -15.094 -9.677 1.00 0.00 O ATOM 0 H GLY A 4 4.676 -17.437 -9.170 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.580 -17.240 -7.273 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.979 -16.199 -7.452 1.00 0.00 H new ATOM 39 N SER A 5 1.332 -15.030 -7.672 1.00 0.00 N ATOM 40 CA SER A 5 0.366 -13.964 -7.988 1.00 0.00 C ATOM 41 C SER A 5 -0.009 -13.139 -6.749 1.00 0.00 C ATOM 42 O SER A 5 -0.023 -13.650 -5.625 1.00 0.00 O ATOM 43 CB SER A 5 -0.897 -14.585 -8.603 1.00 0.00 C ATOM 44 OG SER A 5 -1.835 -13.581 -8.963 1.00 0.00 O ATOM 0 H SER A 5 1.245 -15.372 -6.715 1.00 0.00 H new ATOM 0 HA SER A 5 0.837 -13.287 -8.700 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.628 -15.169 -9.483 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.352 -15.274 -7.891 1.00 0.00 H new ATOM 0 HG SER A 5 -2.630 -14.001 -9.354 1.00 0.00 H new ATOM 50 N SER A 6 -0.356 -11.866 -6.959 1.00 0.00 N ATOM 51 CA SER A 6 -0.943 -10.968 -5.952 1.00 0.00 C ATOM 52 C SER A 6 -2.445 -11.211 -5.714 1.00 0.00 C ATOM 53 O SER A 6 -3.005 -10.711 -4.735 1.00 0.00 O ATOM 54 CB SER A 6 -0.701 -9.513 -6.373 1.00 0.00 C ATOM 55 OG SER A 6 -1.185 -9.282 -7.689 1.00 0.00 O ATOM 0 H SER A 6 -0.233 -11.414 -7.865 1.00 0.00 H new ATOM 0 HA SER A 6 -0.449 -11.181 -5.004 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.198 -8.840 -5.674 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.365 -9.289 -6.328 1.00 0.00 H new ATOM 0 HG SER A 6 -1.023 -8.348 -7.938 1.00 0.00 H new ATOM 61 N GLY A 7 -3.109 -11.995 -6.577 1.00 0.00 N ATOM 62 CA GLY A 7 -4.528 -12.343 -6.453 1.00 0.00 C ATOM 63 C GLY A 7 -5.445 -11.114 -6.514 1.00 0.00 C ATOM 64 O GLY A 7 -5.387 -10.329 -7.464 1.00 0.00 O ATOM 0 H GLY A 7 -2.664 -12.411 -7.395 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.800 -13.034 -7.251 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.689 -12.865 -5.510 1.00 0.00 H new ATOM 68 N ARG A 8 -6.290 -10.942 -5.487 1.00 0.00 N ATOM 69 CA ARG A 8 -7.216 -9.798 -5.337 1.00 0.00 C ATOM 70 C ARG A 8 -6.584 -8.554 -4.692 1.00 0.00 C ATOM 71 O ARG A 8 -7.232 -7.510 -4.625 1.00 0.00 O ATOM 72 CB ARG A 8 -8.481 -10.248 -4.580 1.00 0.00 C ATOM 73 CG ARG A 8 -9.278 -11.322 -5.341 1.00 0.00 C ATOM 74 CD ARG A 8 -10.582 -11.700 -4.620 1.00 0.00 C ATOM 75 NE ARG A 8 -10.338 -12.351 -3.314 1.00 0.00 N ATOM 76 CZ ARG A 8 -10.079 -13.629 -3.087 1.00 0.00 C ATOM 77 NH1 ARG A 8 -9.994 -14.506 -4.050 1.00 0.00 N ATOM 78 NH2 ARG A 8 -9.893 -14.057 -1.872 1.00 0.00 N ATOM 0 H ARG A 8 -6.354 -11.608 -4.717 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.485 -9.480 -6.344 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.195 -10.638 -3.603 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.121 -9.383 -4.404 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.511 -10.958 -6.342 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.661 -12.212 -5.462 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.183 -10.803 -4.469 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.163 -12.370 -5.254 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.373 -11.745 -2.494 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.129 -14.215 -5.018 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.793 -15.482 -3.834 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.947 -13.406 -1.088 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.694 -15.043 -1.704 1.00 0.00 H new ATOM 92 N ALA A 9 -5.345 -8.658 -4.215 1.00 0.00 N ATOM 93 CA ALA A 9 -4.636 -7.615 -3.476 1.00 0.00 C ATOM 94 C ALA A 9 -3.583 -6.875 -4.329 1.00 0.00 C ATOM 95 O ALA A 9 -3.295 -7.242 -5.469 1.00 0.00 O ATOM 96 CB ALA A 9 -4.039 -8.276 -2.230 1.00 0.00 C ATOM 0 H ALA A 9 -4.786 -9.503 -4.337 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.331 -6.827 -3.186 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.498 -7.531 -1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.840 -8.700 -1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.353 -9.068 -2.531 1.00 0.00 H new ATOM 102 N MET A 10 -3.005 -5.818 -3.754 1.00 0.00 N ATOM 103 CA MET A 10 -2.017 -4.922 -4.369 1.00 0.00 C ATOM 104 C MET A 10 -0.688 -5.023 -3.597 1.00 0.00 C ATOM 105 O MET A 10 -0.712 -4.939 -2.369 1.00 0.00 O ATOM 106 CB MET A 10 -2.617 -3.503 -4.320 1.00 0.00 C ATOM 107 CG MET A 10 -2.046 -2.489 -5.318 1.00 0.00 C ATOM 108 SD MET A 10 -0.285 -2.076 -5.250 1.00 0.00 S ATOM 109 CE MET A 10 -0.056 -1.739 -3.485 1.00 0.00 C ATOM 0 H MET A 10 -3.224 -5.548 -2.795 1.00 0.00 H new ATOM 0 HA MET A 10 -1.801 -5.188 -5.404 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.691 -3.580 -4.487 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.479 -3.108 -3.314 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.257 -2.861 -6.320 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.605 -1.561 -5.199 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.738 -1.003 -3.355 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.984 -1.350 -3.066 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.216 -2.661 -2.971 1.00 0.00 H new ATOM 119 N LYS A 11 0.461 -5.168 -4.275 1.00 0.00 N ATOM 120 CA LYS A 11 1.801 -5.175 -3.641 1.00 0.00 C ATOM 121 C LYS A 11 2.491 -3.807 -3.744 1.00 0.00 C ATOM 122 O LYS A 11 2.619 -3.270 -4.848 1.00 0.00 O ATOM 123 CB LYS A 11 2.682 -6.274 -4.261 1.00 0.00 C ATOM 124 CG LYS A 11 3.911 -6.537 -3.376 1.00 0.00 C ATOM 125 CD LYS A 11 4.874 -7.560 -3.988 1.00 0.00 C ATOM 126 CE LYS A 11 5.993 -7.795 -2.971 1.00 0.00 C ATOM 127 NZ LYS A 11 7.009 -8.773 -3.429 1.00 0.00 N ATOM 0 H LYS A 11 0.493 -5.285 -5.288 1.00 0.00 H new ATOM 0 HA LYS A 11 1.662 -5.389 -2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.104 -7.191 -4.374 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.002 -5.973 -5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.441 -5.599 -3.210 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.581 -6.893 -2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.354 -8.492 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.281 -7.190 -4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.484 -6.846 -2.756 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.556 -8.147 -2.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.737 -8.886 -2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.552 -9.690 -3.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.451 -8.430 -4.306 1.00 0.00 H new ATOM 141 N CYS A 12 2.976 -3.269 -2.620 1.00 0.00 N ATOM 142 CA CYS A 12 3.647 -1.968 -2.545 1.00 0.00 C ATOM 143 C CYS A 12 4.830 -1.859 -3.543 1.00 0.00 C ATOM 144 O CYS A 12 5.587 -2.824 -3.714 1.00 0.00 O ATOM 145 CB CYS A 12 4.101 -1.790 -1.089 1.00 0.00 C ATOM 146 SG CYS A 12 5.195 -0.345 -0.850 1.00 0.00 S ATOM 0 H CYS A 12 2.911 -3.737 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 12 2.964 -1.170 -2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.223 -1.683 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.623 -2.691 -0.765 1.00 0.00 H new ATOM 151 N PRO A 13 5.014 -0.700 -4.210 1.00 0.00 N ATOM 152 CA PRO A 13 6.078 -0.515 -5.193 1.00 0.00 C ATOM 153 C PRO A 13 7.492 -0.400 -4.582 1.00 0.00 C ATOM 154 O PRO A 13 8.466 -0.318 -5.335 1.00 0.00 O ATOM 155 CB PRO A 13 5.663 0.706 -6.025 1.00 0.00 C ATOM 156 CG PRO A 13 4.705 1.486 -5.129 1.00 0.00 C ATOM 157 CD PRO A 13 4.117 0.448 -4.186 1.00 0.00 C ATOM 0 HA PRO A 13 6.178 -1.401 -5.820 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.528 1.310 -6.298 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.178 0.405 -6.954 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.228 2.268 -4.579 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.926 1.974 -5.714 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.029 0.849 -3.176 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.114 0.162 -4.503 1.00 0.00 H new ATOM 165 N TYR A 14 7.628 -0.426 -3.246 1.00 0.00 N ATOM 166 CA TYR A 14 8.913 -0.311 -2.532 1.00 0.00 C ATOM 167 C TYR A 14 9.207 -1.459 -1.545 1.00 0.00 C ATOM 168 O TYR A 14 10.384 -1.730 -1.286 1.00 0.00 O ATOM 169 CB TYR A 14 8.955 1.024 -1.779 1.00 0.00 C ATOM 170 CG TYR A 14 8.960 2.258 -2.662 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.749 2.753 -3.174 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.174 2.903 -2.969 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.750 3.867 -4.035 1.00 0.00 C ATOM 174 CE2 TYR A 14 10.175 4.040 -3.802 1.00 0.00 C ATOM 175 CZ TYR A 14 8.966 4.514 -4.352 1.00 0.00 C ATOM 176 OH TYR A 14 8.979 5.582 -5.195 1.00 0.00 O ATOM 0 H TYR A 14 6.831 -0.530 -2.618 1.00 0.00 H new ATOM 0 HA TYR A 14 9.687 -0.368 -3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.094 1.076 -1.113 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.845 1.042 -1.151 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.816 2.279 -2.907 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.103 2.527 -2.567 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.822 4.227 -4.453 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.103 4.549 -4.019 1.00 0.00 H new ATOM 0 HH TYR A 14 9.899 5.904 -5.301 1.00 0.00 H new ATOM 186 N CYS A 15 8.182 -2.125 -0.997 1.00 0.00 N ATOM 187 CA CYS A 15 8.338 -3.217 -0.019 1.00 0.00 C ATOM 188 C CYS A 15 7.379 -4.410 -0.246 1.00 0.00 C ATOM 189 O CYS A 15 6.565 -4.427 -1.171 1.00 0.00 O ATOM 190 CB CYS A 15 8.284 -2.640 1.409 1.00 0.00 C ATOM 191 SG CYS A 15 6.612 -2.125 1.886 1.00 0.00 S ATOM 0 H CYS A 15 7.208 -1.920 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 15 9.322 -3.662 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.645 -3.389 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.958 -1.786 1.478 1.00 0.00 H new ATOM 196 N ASP A 16 7.516 -5.451 0.580 1.00 0.00 N ATOM 197 CA ASP A 16 6.779 -6.716 0.447 1.00 0.00 C ATOM 198 C ASP A 16 5.366 -6.708 1.070 1.00 0.00 C ATOM 199 O ASP A 16 4.663 -7.722 1.012 1.00 0.00 O ATOM 200 CB ASP A 16 7.645 -7.879 0.963 1.00 0.00 C ATOM 201 CG ASP A 16 8.825 -8.171 0.023 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.583 -8.646 -1.114 1.00 0.00 O ATOM 203 OD2 ASP A 16 9.993 -7.939 0.418 1.00 0.00 O ATOM 0 H ASP A 16 8.154 -5.440 1.376 1.00 0.00 H new ATOM 0 HA ASP A 16 6.588 -6.857 -0.617 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.023 -7.638 1.957 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.030 -8.773 1.064 1.00 0.00 H new ATOM 208 N PHE A 17 4.921 -5.587 1.649 1.00 0.00 N ATOM 209 CA PHE A 17 3.596 -5.464 2.270 1.00 0.00 C ATOM 210 C PHE A 17 2.466 -5.217 1.251 1.00 0.00 C ATOM 211 O PHE A 17 2.640 -4.528 0.240 1.00 0.00 O ATOM 212 CB PHE A 17 3.624 -4.394 3.371 1.00 0.00 C ATOM 213 CG PHE A 17 4.402 -4.816 4.608 1.00 0.00 C ATOM 214 CD1 PHE A 17 3.747 -5.500 5.651 1.00 0.00 C ATOM 215 CD2 PHE A 17 5.782 -4.550 4.712 1.00 0.00 C ATOM 216 CE1 PHE A 17 4.464 -5.911 6.789 1.00 0.00 C ATOM 217 CE2 PHE A 17 6.499 -4.961 5.851 1.00 0.00 C ATOM 218 CZ PHE A 17 5.840 -5.641 6.890 1.00 0.00 C ATOM 0 H PHE A 17 5.475 -4.732 1.700 1.00 0.00 H new ATOM 0 HA PHE A 17 3.363 -6.426 2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.064 -3.482 2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.601 -4.154 3.660 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.690 -5.710 5.576 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.291 -4.029 3.915 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.957 -6.435 7.586 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.556 -4.754 5.927 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.390 -5.956 7.765 1.00 0.00 H new ATOM 228 N TYR A 18 1.288 -5.780 1.544 1.00 0.00 N ATOM 229 CA TYR A 18 0.086 -5.706 0.708 1.00 0.00 C ATOM 230 C TYR A 18 -0.958 -4.681 1.178 1.00 0.00 C ATOM 231 O TYR A 18 -1.105 -4.408 2.373 1.00 0.00 O ATOM 232 CB TYR A 18 -0.543 -7.100 0.574 1.00 0.00 C ATOM 233 CG TYR A 18 0.243 -7.985 -0.363 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.382 -8.670 0.098 1.00 0.00 C ATOM 235 CD2 TYR A 18 -0.113 -8.043 -1.723 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.172 -9.402 -0.806 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.677 -8.768 -2.630 1.00 0.00 C ATOM 238 CZ TYR A 18 1.821 -9.461 -2.173 1.00 0.00 C ATOM 239 OH TYR A 18 2.594 -10.171 -3.037 1.00 0.00 O ATOM 0 H TYR A 18 1.141 -6.317 2.398 1.00 0.00 H new ATOM 0 HA TYR A 18 0.418 -5.346 -0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.598 -7.569 1.556 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.566 -7.003 0.210 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.649 -8.634 1.144 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.997 -7.528 -2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.051 -9.921 -0.454 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.411 -8.796 -3.676 1.00 0.00 H new ATOM 0 HH TYR A 18 2.215 -10.112 -3.939 1.00 0.00 H new ATOM 249 N PHE A 19 -1.723 -4.171 0.210 1.00 0.00 N ATOM 250 CA PHE A 19 -2.869 -3.269 0.373 1.00 0.00 C ATOM 251 C PHE A 19 -4.106 -3.797 -0.375 1.00 0.00 C ATOM 252 O PHE A 19 -4.007 -4.637 -1.274 1.00 0.00 O ATOM 253 CB PHE A 19 -2.478 -1.852 -0.084 1.00 0.00 C ATOM 254 CG PHE A 19 -1.651 -1.098 0.942 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.269 -1.346 1.065 1.00 0.00 C ATOM 256 CD2 PHE A 19 -2.276 -0.180 1.808 1.00 0.00 C ATOM 257 CE1 PHE A 19 0.475 -0.704 2.070 1.00 0.00 C ATOM 258 CE2 PHE A 19 -1.527 0.472 2.804 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.157 0.198 2.944 1.00 0.00 C ATOM 0 H PHE A 19 -1.549 -4.390 -0.771 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.142 -3.225 1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.915 -1.920 -1.015 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.383 -1.284 -0.299 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.219 -2.030 0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.332 0.024 1.707 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.532 -0.903 2.171 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.005 1.183 3.461 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.412 0.681 3.724 1.00 0.00 H new ATOM 269 N MET A 20 -5.285 -3.302 0.012 1.00 0.00 N ATOM 270 CA MET A 20 -6.594 -3.713 -0.512 1.00 0.00 C ATOM 271 C MET A 20 -7.578 -2.527 -0.530 1.00 0.00 C ATOM 272 O MET A 20 -7.401 -1.552 0.207 1.00 0.00 O ATOM 273 CB MET A 20 -7.144 -4.872 0.351 1.00 0.00 C ATOM 274 CG MET A 20 -7.595 -6.088 -0.467 1.00 0.00 C ATOM 275 SD MET A 20 -8.953 -5.800 -1.637 1.00 0.00 S ATOM 276 CE MET A 20 -9.462 -7.512 -1.933 1.00 0.00 C ATOM 0 H MET A 20 -5.359 -2.577 0.725 1.00 0.00 H new ATOM 0 HA MET A 20 -6.477 -4.054 -1.541 1.00 0.00 H new ATOM 0 HB2 MET A 20 -6.374 -5.185 1.057 1.00 0.00 H new ATOM 0 HB3 MET A 20 -7.986 -4.508 0.939 1.00 0.00 H new ATOM 0 HG2 MET A 20 -6.737 -6.466 -1.023 1.00 0.00 H new ATOM 0 HG3 MET A 20 -7.898 -6.874 0.225 1.00 0.00 H new ATOM 0 HE1 MET A 20 -10.295 -7.528 -2.636 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.626 -8.073 -2.349 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.772 -7.967 -0.992 1.00 0.00 H new ATOM 286 N LYS A 21 -8.639 -2.627 -1.344 1.00 0.00 N ATOM 287 CA LYS A 21 -9.746 -1.658 -1.465 1.00 0.00 C ATOM 288 C LYS A 21 -9.268 -0.215 -1.721 1.00 0.00 C ATOM 289 O LYS A 21 -8.735 0.059 -2.798 1.00 0.00 O ATOM 290 CB LYS A 21 -10.748 -1.829 -0.296 1.00 0.00 C ATOM 291 CG LYS A 21 -11.334 -3.245 -0.133 1.00 0.00 C ATOM 292 CD LYS A 21 -12.153 -3.718 -1.345 1.00 0.00 C ATOM 293 CE LYS A 21 -12.768 -5.091 -1.054 1.00 0.00 C ATOM 294 NZ LYS A 21 -13.600 -5.571 -2.189 1.00 0.00 N ATOM 0 H LYS A 21 -8.757 -3.425 -1.968 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.305 -1.887 -2.372 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.249 -1.551 0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.570 -1.128 -0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.519 -3.948 0.041 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.968 -3.267 0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.940 -2.997 -1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.515 -3.775 -2.227 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.974 -5.811 -0.854 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.379 -5.033 -0.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.000 -6.503 -1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.372 -4.896 -2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.011 -5.650 -3.042 1.00 0.00 H new ATOM 308 N ASN A 22 -9.485 0.715 -0.787 1.00 0.00 N ATOM 309 CA ASN A 22 -9.235 2.149 -0.973 1.00 0.00 C ATOM 310 C ASN A 22 -7.726 2.490 -0.957 1.00 0.00 C ATOM 311 O ASN A 22 -7.006 2.151 -0.016 1.00 0.00 O ATOM 312 CB ASN A 22 -10.045 2.926 0.085 1.00 0.00 C ATOM 313 CG ASN A 22 -10.093 4.431 -0.139 1.00 0.00 C ATOM 314 OD1 ASN A 22 -9.412 4.998 -0.982 1.00 0.00 O ATOM 315 ND2 ASN A 22 -10.920 5.133 0.603 1.00 0.00 N ATOM 0 H ASN A 22 -9.847 0.488 0.139 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.572 2.454 -1.964 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -11.064 2.541 0.099 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.617 2.731 1.068 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.990 6.142 0.473 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.492 4.669 1.308 1.00 0.00 H new ATOM 322 N GLY A 23 -7.257 3.206 -1.986 1.00 0.00 N ATOM 323 CA GLY A 23 -5.867 3.660 -2.135 1.00 0.00 C ATOM 324 C GLY A 23 -5.462 4.853 -1.256 1.00 0.00 C ATOM 325 O GLY A 23 -4.325 5.318 -1.350 1.00 0.00 O ATOM 0 H GLY A 23 -7.852 3.495 -2.763 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.204 2.824 -1.910 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.700 3.927 -3.179 1.00 0.00 H new ATOM 329 N SER A 24 -6.355 5.378 -0.411 1.00 0.00 N ATOM 330 CA SER A 24 -6.077 6.503 0.499 1.00 0.00 C ATOM 331 C SER A 24 -4.947 6.213 1.499 1.00 0.00 C ATOM 332 O SER A 24 -4.127 7.091 1.769 1.00 0.00 O ATOM 333 CB SER A 24 -7.356 6.889 1.252 1.00 0.00 C ATOM 334 OG SER A 24 -7.869 5.781 1.976 1.00 0.00 O ATOM 0 H SER A 24 -7.311 5.029 -0.336 1.00 0.00 H new ATOM 0 HA SER A 24 -5.737 7.332 -0.121 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.146 7.711 1.937 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.105 7.246 0.546 1.00 0.00 H new ATOM 0 HG SER A 24 -8.684 6.049 2.450 1.00 0.00 H new ATOM 340 N ASP A 25 -4.855 4.983 2.010 1.00 0.00 N ATOM 341 CA ASP A 25 -3.780 4.543 2.912 1.00 0.00 C ATOM 342 C ASP A 25 -2.502 4.148 2.155 1.00 0.00 C ATOM 343 O ASP A 25 -1.392 4.419 2.624 1.00 0.00 O ATOM 344 CB ASP A 25 -4.282 3.394 3.799 1.00 0.00 C ATOM 345 CG ASP A 25 -5.421 3.816 4.747 1.00 0.00 C ATOM 346 OD1 ASP A 25 -5.317 4.899 5.377 1.00 0.00 O ATOM 347 OD2 ASP A 25 -6.403 3.053 4.894 1.00 0.00 O ATOM 0 H ASP A 25 -5.535 4.250 1.807 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.509 5.388 3.545 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.629 2.578 3.165 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.450 3.008 4.389 1.00 0.00 H new ATOM 352 N LEU A 26 -2.644 3.575 0.952 1.00 0.00 N ATOM 353 CA LEU A 26 -1.520 3.212 0.085 1.00 0.00 C ATOM 354 C LEU A 26 -0.705 4.444 -0.338 1.00 0.00 C ATOM 355 O LEU A 26 0.524 4.402 -0.322 1.00 0.00 O ATOM 356 CB LEU A 26 -2.060 2.453 -1.141 1.00 0.00 C ATOM 357 CG LEU A 26 -0.980 2.091 -2.177 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.080 1.148 -1.606 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.633 1.440 -3.393 1.00 0.00 C ATOM 0 H LEU A 26 -3.554 3.349 0.551 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.839 2.567 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.547 1.538 -0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.824 3.061 -1.625 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.480 3.017 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.819 0.923 -2.375 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.572 1.625 -0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.395 0.224 -1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.866 1.185 -4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.156 0.535 -3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.344 2.135 -3.840 1.00 0.00 H new ATOM 371 N GLN A 27 -1.369 5.550 -0.683 1.00 0.00 N ATOM 372 CA GLN A 27 -0.697 6.792 -1.083 1.00 0.00 C ATOM 373 C GLN A 27 0.219 7.325 0.024 1.00 0.00 C ATOM 374 O GLN A 27 1.385 7.614 -0.239 1.00 0.00 O ATOM 375 CB GLN A 27 -1.745 7.835 -1.487 1.00 0.00 C ATOM 376 CG GLN A 27 -2.295 7.540 -2.889 1.00 0.00 C ATOM 377 CD GLN A 27 -3.540 8.364 -3.193 1.00 0.00 C ATOM 378 OE1 GLN A 27 -3.503 9.407 -3.833 1.00 0.00 O ATOM 379 NE2 GLN A 27 -4.693 7.924 -2.736 1.00 0.00 N ATOM 0 H GLN A 27 -2.387 5.611 -0.693 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.059 6.578 -1.941 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.561 7.836 -0.764 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.301 8.830 -1.468 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.527 7.753 -3.633 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.532 6.479 -2.971 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.732 7.056 -2.202 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.548 8.451 -2.916 1.00 0.00 H new ATOM 388 N ARG A 28 -0.259 7.365 1.278 1.00 0.00 N ATOM 389 CA ARG A 28 0.554 7.775 2.442 1.00 0.00 C ATOM 390 C ARG A 28 1.714 6.814 2.705 1.00 0.00 C ATOM 391 O ARG A 28 2.832 7.258 2.961 1.00 0.00 O ATOM 392 CB ARG A 28 -0.309 7.932 3.705 1.00 0.00 C ATOM 393 CG ARG A 28 -1.476 8.910 3.502 1.00 0.00 C ATOM 394 CD ARG A 28 -2.083 9.424 4.819 1.00 0.00 C ATOM 395 NE ARG A 28 -2.374 8.349 5.791 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.361 7.472 5.754 1.00 0.00 C ATOM 397 NH1 ARG A 28 -4.268 7.447 4.824 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.469 6.543 6.654 1.00 0.00 N ATOM 0 H ARG A 28 -1.219 7.115 1.517 1.00 0.00 H new ATOM 0 HA ARG A 28 0.980 8.747 2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.702 6.958 3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.316 8.282 4.527 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.129 9.760 2.915 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.255 8.418 2.920 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.395 10.138 5.273 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.004 9.964 4.599 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.737 8.276 6.584 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.242 8.131 4.067 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.006 6.744 4.850 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.784 6.481 7.407 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.239 5.875 6.608 1.00 0.00 H new ATOM 412 N HIS A 29 1.472 5.510 2.582 1.00 0.00 N ATOM 413 CA HIS A 29 2.503 4.474 2.715 1.00 0.00 C ATOM 414 C HIS A 29 3.609 4.597 1.646 1.00 0.00 C ATOM 415 O HIS A 29 4.789 4.409 1.946 1.00 0.00 O ATOM 416 CB HIS A 29 1.822 3.100 2.673 1.00 0.00 C ATOM 417 CG HIS A 29 2.790 1.949 2.775 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.276 1.392 3.934 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.350 1.267 1.731 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.110 0.393 3.606 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.219 0.290 2.259 1.00 0.00 N ATOM 0 H HIS A 29 0.544 5.135 2.385 1.00 0.00 H new ATOM 0 HA HIS A 29 3.010 4.604 3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.103 3.034 3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.259 3.010 1.744 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.043 1.688 4.882 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.160 1.446 0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.622 -0.240 4.316 1.00 0.00 H new ATOM 429 N ILE A 30 3.261 4.959 0.408 1.00 0.00 N ATOM 430 CA ILE A 30 4.227 5.197 -0.673 1.00 0.00 C ATOM 431 C ILE A 30 4.983 6.511 -0.473 1.00 0.00 C ATOM 432 O ILE A 30 6.213 6.528 -0.523 1.00 0.00 O ATOM 433 CB ILE A 30 3.509 5.154 -2.037 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.110 3.703 -2.370 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.415 5.734 -3.134 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.167 3.632 -3.573 1.00 0.00 C ATOM 0 H ILE A 30 2.291 5.097 0.123 1.00 0.00 H new ATOM 0 HA ILE A 30 4.973 4.403 -0.652 1.00 0.00 H new ATOM 0 HB ILE A 30 2.606 5.762 -1.985 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.006 3.118 -2.577 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.627 3.251 -1.503 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.896 5.698 -4.092 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.661 6.768 -2.894 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.332 5.148 -3.196 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.911 2.592 -3.774 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.259 4.194 -3.357 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.659 4.059 -4.447 1.00 0.00 H new ATOM 448 N TRP A 31 4.269 7.600 -0.193 1.00 0.00 N ATOM 449 CA TRP A 31 4.868 8.900 0.140 1.00 0.00 C ATOM 450 C TRP A 31 5.868 8.803 1.308 1.00 0.00 C ATOM 451 O TRP A 31 6.856 9.535 1.341 1.00 0.00 O ATOM 452 CB TRP A 31 3.746 9.898 0.452 1.00 0.00 C ATOM 453 CG TRP A 31 2.940 10.355 -0.725 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.397 10.454 -1.993 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.541 10.784 -0.775 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.381 10.859 -2.826 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.211 11.080 -2.133 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.517 10.957 0.184 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.070 11.503 -2.523 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.773 11.385 -0.196 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.068 11.655 -1.544 1.00 0.00 C ATOM 0 H TRP A 31 3.249 7.609 -0.190 1.00 0.00 H new ATOM 0 HA TRP A 31 5.441 9.247 -0.720 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.071 9.443 1.177 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.185 10.773 0.931 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.410 10.246 -2.305 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.481 10.981 -3.834 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.725 10.758 1.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.286 11.709 -3.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.540 11.506 0.555 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.059 11.978 -1.827 1.00 0.00 H new ATOM 472 N ALA A 32 5.674 7.849 2.222 1.00 0.00 N ATOM 473 CA ALA A 32 6.606 7.565 3.312 1.00 0.00 C ATOM 474 C ALA A 32 7.913 6.900 2.831 1.00 0.00 C ATOM 475 O ALA A 32 8.993 7.275 3.293 1.00 0.00 O ATOM 476 CB ALA A 32 5.886 6.701 4.352 1.00 0.00 C ATOM 0 H ALA A 32 4.853 7.244 2.224 1.00 0.00 H new ATOM 0 HA ALA A 32 6.914 8.510 3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.566 6.478 5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.019 7.239 4.734 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.560 5.770 3.889 1.00 0.00 H new ATOM 482 N HIS A 33 7.850 5.976 1.862 1.00 0.00 N ATOM 483 CA HIS A 33 9.040 5.421 1.196 1.00 0.00 C ATOM 484 C HIS A 33 9.787 6.483 0.364 1.00 0.00 C ATOM 485 O HIS A 33 11.019 6.486 0.321 1.00 0.00 O ATOM 486 CB HIS A 33 8.653 4.240 0.297 1.00 0.00 C ATOM 487 CG HIS A 33 8.176 3.009 1.025 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.935 2.204 1.844 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.972 2.383 0.854 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.213 1.119 2.161 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.002 1.160 1.556 1.00 0.00 N ATOM 0 H HIS A 33 6.971 5.591 1.516 1.00 0.00 H new ATOM 0 HA HIS A 33 9.712 5.076 1.982 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.868 4.566 -0.386 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.515 3.971 -0.313 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.886 2.400 2.157 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.140 2.761 0.279 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.550 0.323 2.809 1.00 0.00 H new ATOM 499 N GLU A 34 9.060 7.427 -0.244 1.00 0.00 N ATOM 500 CA GLU A 34 9.626 8.607 -0.921 1.00 0.00 C ATOM 501 C GLU A 34 10.169 9.687 0.046 1.00 0.00 C ATOM 502 O GLU A 34 10.759 10.674 -0.401 1.00 0.00 O ATOM 503 CB GLU A 34 8.589 9.208 -1.885 1.00 0.00 C ATOM 504 CG GLU A 34 8.264 8.281 -3.061 1.00 0.00 C ATOM 505 CD GLU A 34 7.407 9.017 -4.109 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.172 9.133 -3.921 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.965 9.498 -5.127 1.00 0.00 O ATOM 0 H GLU A 34 8.041 7.395 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 34 10.492 8.255 -1.481 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.673 9.426 -1.336 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.964 10.157 -2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.188 7.929 -3.520 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.732 7.400 -2.701 1.00 0.00 H new ATOM 514 N GLY A 35 10.006 9.517 1.365 1.00 0.00 N ATOM 515 CA GLY A 35 10.536 10.421 2.396 1.00 0.00 C ATOM 516 C GLY A 35 9.785 11.755 2.541 1.00 0.00 C ATOM 517 O GLY A 35 10.355 12.729 3.041 1.00 0.00 O ATOM 0 H GLY A 35 9.490 8.728 1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.516 9.904 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.581 10.633 2.170 1.00 0.00 H new ATOM 521 N VAL A 36 8.527 11.825 2.094 1.00 0.00 N ATOM 522 CA VAL A 36 7.676 13.030 2.153 1.00 0.00 C ATOM 523 C VAL A 36 7.303 13.364 3.607 1.00 0.00 C ATOM 524 O VAL A 36 6.961 12.473 4.390 1.00 0.00 O ATOM 525 CB VAL A 36 6.414 12.849 1.283 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.528 14.100 1.259 1.00 0.00 C ATOM 527 CG2 VAL A 36 6.770 12.520 -0.175 1.00 0.00 C ATOM 0 H VAL A 36 8.055 11.027 1.669 1.00 0.00 H new ATOM 0 HA VAL A 36 8.243 13.870 1.752 1.00 0.00 H new ATOM 0 HB VAL A 36 5.872 12.023 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.655 13.916 0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.204 14.336 2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.094 14.939 0.855 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.855 12.400 -0.755 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.363 13.331 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.345 11.595 -0.209 1.00 0.00 H new ATOM 537 N LYS A 37 7.364 14.655 3.965 1.00 0.00 N ATOM 538 CA LYS A 37 7.063 15.183 5.311 1.00 0.00 C ATOM 539 C LYS A 37 5.557 15.354 5.558 1.00 0.00 C ATOM 540 O LYS A 37 5.070 14.875 6.608 1.00 0.00 O ATOM 541 CB LYS A 37 7.825 16.500 5.552 1.00 0.00 C ATOM 542 CG LYS A 37 9.354 16.308 5.548 1.00 0.00 C ATOM 543 CD LYS A 37 10.118 17.585 5.934 1.00 0.00 C ATOM 544 CE LYS A 37 9.917 18.717 4.914 1.00 0.00 C ATOM 545 NZ LYS A 37 10.703 19.925 5.276 1.00 0.00 N ATOM 546 OXT LYS A 37 4.871 15.981 4.717 1.00 0.00 O ATOM 0 H LYS A 37 7.632 15.387 3.307 1.00 0.00 H new ATOM 0 HA LYS A 37 7.406 14.443 6.034 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.551 17.221 4.781 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.518 16.924 6.508 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.617 15.510 6.242 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.672 15.986 4.556 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.786 17.921 6.916 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.181 17.358 6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.214 18.372 3.924 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.859 18.974 4.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.544 20.668 4.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.402 20.268 6.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.715 19.685 5.305 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.744 -0.246 1.248 1.00 0.00 ZN