USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 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 11 LYS NZ :NH3+ -170:sc= 1.17 (180deg=1.09) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.0755 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -99:sc= 0.971 USER MOD Single : A 10 MET CE :methyl -156:sc= -1.65 (180deg=-2.52) USER MOD Single : A 14 TYR OH : rot 162:sc= 0.022 USER MOD Single : A 20 MET CE :methyl -175:sc= 0 (180deg=-0.0421) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc=-0.00956 K(o=-0.0096,f=-2.8!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -127:sc= 0.0834 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.963 -18.361 1.167 1.00 0.00 N ATOM 2 CA GLY A 1 7.721 -17.638 1.523 1.00 0.00 C ATOM 3 C GLY A 1 6.674 -18.561 2.130 1.00 0.00 C ATOM 4 O GLY A 1 6.915 -19.755 2.323 1.00 0.00 O ATOM 0 H1 GLY A 1 9.768 -17.935 1.669 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.873 -19.360 1.441 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.121 -18.296 0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.955 -16.842 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.311 -17.162 0.632 1.00 0.00 H new ATOM 10 N SER A 2 5.497 -18.012 2.441 1.00 0.00 N ATOM 11 CA SER A 2 4.357 -18.723 3.055 1.00 0.00 C ATOM 12 C SER A 2 2.999 -18.168 2.595 1.00 0.00 C ATOM 13 O SER A 2 2.909 -17.058 2.059 1.00 0.00 O ATOM 14 CB SER A 2 4.466 -18.671 4.589 1.00 0.00 C ATOM 15 OG SER A 2 4.503 -17.332 5.067 1.00 0.00 O ATOM 0 H SER A 2 5.298 -17.027 2.269 1.00 0.00 H new ATOM 0 HA SER A 2 4.405 -19.760 2.721 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.618 -19.193 5.032 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.366 -19.197 4.908 1.00 0.00 H new ATOM 0 HG SER A 2 4.571 -17.335 6.045 1.00 0.00 H new ATOM 21 N SER A 3 1.929 -18.950 2.785 1.00 0.00 N ATOM 22 CA SER A 3 0.552 -18.593 2.399 1.00 0.00 C ATOM 23 C SER A 3 -0.027 -17.437 3.234 1.00 0.00 C ATOM 24 O SER A 3 0.309 -17.270 4.410 1.00 0.00 O ATOM 25 CB SER A 3 -0.369 -19.815 2.515 1.00 0.00 C ATOM 26 OG SER A 3 0.125 -20.891 1.728 1.00 0.00 O ATOM 0 H SER A 3 1.995 -19.870 3.221 1.00 0.00 H new ATOM 0 HA SER A 3 0.602 -18.255 1.364 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.442 -20.124 3.558 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.375 -19.551 2.189 1.00 0.00 H new ATOM 0 HG SER A 3 -0.474 -21.662 1.815 1.00 0.00 H new ATOM 32 N GLY A 4 -0.931 -16.653 2.639 1.00 0.00 N ATOM 33 CA GLY A 4 -1.584 -15.505 3.282 1.00 0.00 C ATOM 34 C GLY A 4 -2.584 -14.778 2.374 1.00 0.00 C ATOM 35 O GLY A 4 -2.957 -15.274 1.307 1.00 0.00 O ATOM 0 H GLY A 4 -1.237 -16.800 1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.102 -15.847 4.178 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.820 -14.798 3.606 1.00 0.00 H new ATOM 39 N SER A 5 -3.003 -13.578 2.787 1.00 0.00 N ATOM 40 CA SER A 5 -4.044 -12.758 2.131 1.00 0.00 C ATOM 41 C SER A 5 -3.612 -12.080 0.815 1.00 0.00 C ATOM 42 O SER A 5 -4.348 -11.256 0.270 1.00 0.00 O ATOM 43 CB SER A 5 -4.574 -11.705 3.117 1.00 0.00 C ATOM 44 OG SER A 5 -4.986 -12.313 4.335 1.00 0.00 O ATOM 0 H SER A 5 -2.617 -13.128 3.617 1.00 0.00 H new ATOM 0 HA SER A 5 -4.829 -13.458 1.846 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.798 -10.967 3.319 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.413 -11.172 2.670 1.00 0.00 H new ATOM 0 HG SER A 5 -5.318 -11.625 4.948 1.00 0.00 H new ATOM 50 N SER A 6 -2.427 -12.406 0.289 1.00 0.00 N ATOM 51 CA SER A 6 -1.816 -11.814 -0.913 1.00 0.00 C ATOM 52 C SER A 6 -2.574 -12.099 -2.223 1.00 0.00 C ATOM 53 O SER A 6 -2.405 -11.370 -3.203 1.00 0.00 O ATOM 54 CB SER A 6 -0.386 -12.352 -1.063 1.00 0.00 C ATOM 55 OG SER A 6 0.323 -12.296 0.167 1.00 0.00 O ATOM 0 H SER A 6 -1.836 -13.125 0.708 1.00 0.00 H new ATOM 0 HA SER A 6 -1.844 -10.735 -0.761 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.419 -13.382 -1.419 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.145 -11.771 -1.817 1.00 0.00 H new ATOM 0 HG SER A 6 0.894 -11.500 0.180 1.00 0.00 H new ATOM 61 N GLY A 7 -3.409 -13.146 -2.264 1.00 0.00 N ATOM 62 CA GLY A 7 -4.160 -13.558 -3.458 1.00 0.00 C ATOM 63 C GLY A 7 -5.107 -12.465 -3.971 1.00 0.00 C ATOM 64 O GLY A 7 -6.003 -12.022 -3.248 1.00 0.00 O ATOM 0 H GLY A 7 -3.585 -13.741 -1.454 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.459 -13.825 -4.249 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.737 -14.454 -3.228 1.00 0.00 H new ATOM 68 N ARG A 8 -4.891 -12.022 -5.220 1.00 0.00 N ATOM 69 CA ARG A 8 -5.591 -10.902 -5.897 1.00 0.00 C ATOM 70 C ARG A 8 -5.545 -9.550 -5.149 1.00 0.00 C ATOM 71 O ARG A 8 -6.325 -8.648 -5.461 1.00 0.00 O ATOM 72 CB ARG A 8 -7.024 -11.319 -6.305 1.00 0.00 C ATOM 73 CG ARG A 8 -7.125 -12.601 -7.157 1.00 0.00 C ATOM 74 CD ARG A 8 -6.340 -12.560 -8.476 1.00 0.00 C ATOM 75 NE ARG A 8 -6.809 -11.485 -9.376 1.00 0.00 N ATOM 76 CZ ARG A 8 -6.269 -11.129 -10.530 1.00 0.00 C ATOM 77 NH1 ARG A 8 -5.217 -11.723 -11.019 1.00 0.00 N ATOM 78 NH2 ARG A 8 -6.785 -10.155 -11.224 1.00 0.00 N ATOM 0 H ARG A 8 -4.189 -12.453 -5.821 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.021 -10.701 -6.804 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.615 -11.458 -5.400 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.479 -10.498 -6.860 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.769 -13.444 -6.564 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.175 -12.790 -7.381 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.281 -12.415 -8.261 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.434 -13.521 -8.982 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.633 -10.964 -9.076 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.781 -12.491 -10.508 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.829 -11.420 -11.912 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.609 -9.663 -10.878 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.365 -9.884 -12.113 1.00 0.00 H new ATOM 92 N ALA A 9 -4.632 -9.388 -4.191 1.00 0.00 N ATOM 93 CA ALA A 9 -4.426 -8.152 -3.430 1.00 0.00 C ATOM 94 C ALA A 9 -3.436 -7.195 -4.111 1.00 0.00 C ATOM 95 O ALA A 9 -2.644 -7.575 -4.980 1.00 0.00 O ATOM 96 CB ALA A 9 -3.995 -8.517 -2.003 1.00 0.00 C ATOM 0 H ALA A 9 -3.995 -10.135 -3.914 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.367 -7.603 -3.391 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.838 -7.606 -1.426 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.773 -9.117 -1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.067 -9.088 -2.038 1.00 0.00 H new ATOM 102 N MET A 10 -3.480 -5.935 -3.687 1.00 0.00 N ATOM 103 CA MET A 10 -2.558 -4.880 -4.098 1.00 0.00 C ATOM 104 C MET A 10 -1.206 -5.094 -3.402 1.00 0.00 C ATOM 105 O MET A 10 -1.191 -5.306 -2.186 1.00 0.00 O ATOM 106 CB MET A 10 -3.199 -3.539 -3.702 1.00 0.00 C ATOM 107 CG MET A 10 -2.712 -2.327 -4.490 1.00 0.00 C ATOM 108 SD MET A 10 -0.961 -1.849 -4.390 1.00 0.00 S ATOM 109 CE MET A 10 -0.610 -1.932 -2.608 1.00 0.00 C ATOM 0 H MET A 10 -4.183 -5.609 -3.024 1.00 0.00 H new ATOM 0 HA MET A 10 -2.376 -4.891 -5.173 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.279 -3.621 -3.824 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.010 -3.363 -2.643 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.944 -2.504 -5.540 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.305 -1.469 -4.172 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.235 -1.284 -2.373 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.486 -1.603 -2.049 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.368 -2.958 -2.332 1.00 0.00 H new ATOM 119 N LYS A 11 -0.081 -4.988 -4.125 1.00 0.00 N ATOM 120 CA LYS A 11 1.281 -5.014 -3.554 1.00 0.00 C ATOM 121 C LYS A 11 1.983 -3.657 -3.671 1.00 0.00 C ATOM 122 O LYS A 11 1.998 -3.065 -4.753 1.00 0.00 O ATOM 123 CB LYS A 11 2.110 -6.121 -4.220 1.00 0.00 C ATOM 124 CG LYS A 11 3.345 -6.435 -3.366 1.00 0.00 C ATOM 125 CD LYS A 11 4.158 -7.604 -3.931 1.00 0.00 C ATOM 126 CE LYS A 11 5.225 -7.956 -2.892 1.00 0.00 C ATOM 127 NZ LYS A 11 5.964 -9.195 -3.230 1.00 0.00 N ATOM 0 H LYS A 11 -0.088 -4.880 -5.139 1.00 0.00 H new ATOM 0 HA LYS A 11 1.191 -5.230 -2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.503 -7.018 -4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.417 -5.807 -5.217 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.978 -5.550 -3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.031 -6.671 -2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.514 -8.461 -4.127 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.620 -7.329 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.930 -7.129 -2.806 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.752 -8.074 -1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.551 -9.481 -2.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.288 -9.953 -3.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.573 -9.022 -4.055 1.00 0.00 H new ATOM 141 N CYS A 12 2.591 -3.193 -2.578 1.00 0.00 N ATOM 142 CA CYS A 12 3.281 -1.905 -2.500 1.00 0.00 C ATOM 143 C CYS A 12 4.379 -1.776 -3.585 1.00 0.00 C ATOM 144 O CYS A 12 5.130 -2.730 -3.825 1.00 0.00 O ATOM 145 CB CYS A 12 3.852 -1.796 -1.081 1.00 0.00 C ATOM 146 SG CYS A 12 4.905 -0.318 -0.860 1.00 0.00 S ATOM 0 H CYS A 12 2.618 -3.715 -1.702 1.00 0.00 H new ATOM 0 HA CYS A 12 2.591 -1.084 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.031 -1.764 -0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.435 -2.690 -0.858 1.00 0.00 H new ATOM 151 N PRO A 13 4.498 -0.610 -4.252 1.00 0.00 N ATOM 152 CA PRO A 13 5.495 -0.395 -5.298 1.00 0.00 C ATOM 153 C PRO A 13 6.944 -0.267 -4.776 1.00 0.00 C ATOM 154 O PRO A 13 7.866 -0.161 -5.589 1.00 0.00 O ATOM 155 CB PRO A 13 5.009 0.828 -6.088 1.00 0.00 C ATOM 156 CG PRO A 13 4.075 1.571 -5.136 1.00 0.00 C ATOM 157 CD PRO A 13 3.573 0.509 -4.168 1.00 0.00 C ATOM 0 HA PRO A 13 5.569 -1.271 -5.943 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.845 1.458 -6.392 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.488 0.528 -6.997 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.600 2.368 -4.610 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.249 2.035 -5.675 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.532 0.901 -3.152 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.562 0.195 -4.429 1.00 0.00 H new ATOM 165 N TYR A 14 7.165 -0.301 -3.452 1.00 0.00 N ATOM 166 CA TYR A 14 8.489 -0.150 -2.819 1.00 0.00 C ATOM 167 C TYR A 14 8.864 -1.273 -1.832 1.00 0.00 C ATOM 168 O TYR A 14 10.060 -1.511 -1.633 1.00 0.00 O ATOM 169 CB TYR A 14 8.553 1.199 -2.091 1.00 0.00 C ATOM 170 CG TYR A 14 8.478 2.419 -2.988 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.227 2.857 -3.458 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.649 3.114 -3.348 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.149 3.953 -4.338 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.571 4.240 -4.190 1.00 0.00 C ATOM 175 CZ TYR A 14 8.320 4.651 -4.703 1.00 0.00 C ATOM 176 OH TYR A 14 8.233 5.710 -5.553 1.00 0.00 O ATOM 0 H TYR A 14 6.414 -0.437 -2.776 1.00 0.00 H new ATOM 0 HA TYR A 14 9.214 -0.207 -3.631 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.735 1.245 -1.372 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.481 1.243 -1.521 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.326 2.352 -3.144 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.608 2.783 -2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.192 4.260 -4.734 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.466 4.789 -4.443 1.00 0.00 H new ATOM 0 HH TYR A 14 9.049 6.249 -5.489 1.00 0.00 H new ATOM 186 N CYS A 15 7.888 -1.959 -1.218 1.00 0.00 N ATOM 187 CA CYS A 15 8.126 -3.054 -0.263 1.00 0.00 C ATOM 188 C CYS A 15 7.212 -4.281 -0.480 1.00 0.00 C ATOM 189 O CYS A 15 6.402 -4.338 -1.406 1.00 0.00 O ATOM 190 CB CYS A 15 8.113 -2.505 1.178 1.00 0.00 C ATOM 191 SG CYS A 15 6.443 -2.135 1.785 1.00 0.00 S ATOM 0 H CYS A 15 6.898 -1.767 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 15 9.122 -3.454 -0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.581 -3.232 1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.717 -1.599 1.221 1.00 0.00 H new ATOM 196 N ASP A 16 7.388 -5.309 0.353 1.00 0.00 N ATOM 197 CA ASP A 16 6.718 -6.611 0.218 1.00 0.00 C ATOM 198 C ASP A 16 5.267 -6.630 0.757 1.00 0.00 C ATOM 199 O ASP A 16 4.587 -7.652 0.658 1.00 0.00 O ATOM 200 CB ASP A 16 7.603 -7.681 0.878 1.00 0.00 C ATOM 201 CG ASP A 16 7.233 -9.116 0.457 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.243 -9.405 -0.765 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.993 -9.969 1.344 1.00 0.00 O ATOM 0 H ASP A 16 8.013 -5.262 1.158 1.00 0.00 H new ATOM 0 HA ASP A 16 6.603 -6.827 -0.844 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.645 -7.491 0.621 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.521 -7.594 1.961 1.00 0.00 H new ATOM 208 N PHE A 17 4.784 -5.525 1.341 1.00 0.00 N ATOM 209 CA PHE A 17 3.505 -5.457 2.060 1.00 0.00 C ATOM 210 C PHE A 17 2.265 -5.319 1.144 1.00 0.00 C ATOM 211 O PHE A 17 2.331 -4.746 0.050 1.00 0.00 O ATOM 212 CB PHE A 17 3.588 -4.334 3.105 1.00 0.00 C ATOM 213 CG PHE A 17 2.443 -4.300 4.102 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.246 -5.376 4.991 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.574 -3.195 4.146 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.177 -5.350 5.906 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.505 -3.169 5.060 1.00 0.00 C ATOM 218 CZ PHE A 17 0.305 -4.247 5.938 1.00 0.00 C ATOM 0 H PHE A 17 5.282 -4.635 1.326 1.00 0.00 H new ATOM 0 HA PHE A 17 3.352 -6.415 2.557 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.524 -4.437 3.653 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.626 -3.377 2.585 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.917 -6.222 4.970 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.728 -2.363 3.475 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.026 -6.177 6.584 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.162 -2.320 5.087 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.518 -4.229 6.637 1.00 0.00 H new ATOM 228 N TYR A 18 1.122 -5.833 1.620 1.00 0.00 N ATOM 229 CA TYR A 18 -0.152 -5.911 0.888 1.00 0.00 C ATOM 230 C TYR A 18 -1.268 -5.010 1.431 1.00 0.00 C ATOM 231 O TYR A 18 -1.364 -4.757 2.634 1.00 0.00 O ATOM 232 CB TYR A 18 -0.639 -7.365 0.849 1.00 0.00 C ATOM 233 CG TYR A 18 0.272 -8.249 0.033 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.157 -8.240 -1.365 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.293 -8.985 0.658 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.083 -8.942 -2.152 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.211 -9.707 -0.125 1.00 0.00 C ATOM 238 CZ TYR A 18 2.109 -9.691 -1.534 1.00 0.00 C ATOM 239 OH TYR A 18 2.996 -10.397 -2.289 1.00 0.00 O ATOM 0 H TYR A 18 1.056 -6.221 2.561 1.00 0.00 H new ATOM 0 HA TYR A 18 0.065 -5.538 -0.113 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.703 -7.752 1.866 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.645 -7.398 0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.645 -7.692 -1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.372 -8.996 1.735 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.011 -8.910 -3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.996 -10.275 0.352 1.00 0.00 H new ATOM 0 HH TYR A 18 3.635 -10.853 -1.702 1.00 0.00 H new ATOM 249 N PHE A 19 -2.164 -4.599 0.528 1.00 0.00 N ATOM 250 CA PHE A 19 -3.398 -3.855 0.813 1.00 0.00 C ATOM 251 C PHE A 19 -4.583 -4.472 0.047 1.00 0.00 C ATOM 252 O PHE A 19 -4.419 -4.984 -1.063 1.00 0.00 O ATOM 253 CB PHE A 19 -3.225 -2.372 0.438 1.00 0.00 C ATOM 254 CG PHE A 19 -2.193 -1.594 1.242 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.815 -1.746 0.982 1.00 0.00 C ATOM 256 CD2 PHE A 19 -2.613 -0.677 2.225 1.00 0.00 C ATOM 257 CE1 PHE A 19 0.130 -0.992 1.699 1.00 0.00 C ATOM 258 CE2 PHE A 19 -1.666 0.074 2.945 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.296 -0.085 2.684 1.00 0.00 C ATOM 0 H PHE A 19 -2.044 -4.784 -0.468 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.607 -3.919 1.881 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.953 -2.314 -0.616 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.189 -1.876 0.546 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.484 -2.445 0.228 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.666 -0.550 2.427 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.184 -1.110 1.493 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.994 0.774 3.700 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.430 0.489 3.240 1.00 0.00 H new ATOM 269 N MET A 20 -5.794 -4.405 0.609 1.00 0.00 N ATOM 270 CA MET A 20 -7.001 -4.954 -0.038 1.00 0.00 C ATOM 271 C MET A 20 -7.515 -4.094 -1.208 1.00 0.00 C ATOM 272 O MET A 20 -8.062 -4.631 -2.174 1.00 0.00 O ATOM 273 CB MET A 20 -8.101 -5.206 1.009 1.00 0.00 C ATOM 274 CG MET A 20 -8.608 -3.940 1.719 1.00 0.00 C ATOM 275 SD MET A 20 -9.908 -4.225 2.954 1.00 0.00 S ATOM 276 CE MET A 20 -11.316 -4.610 1.874 1.00 0.00 C ATOM 0 H MET A 20 -5.970 -3.974 1.517 1.00 0.00 H new ATOM 0 HA MET A 20 -6.715 -5.907 -0.484 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.944 -5.696 0.521 1.00 0.00 H new ATOM 0 HB3 MET A 20 -7.720 -5.899 1.758 1.00 0.00 H new ATOM 0 HG2 MET A 20 -7.764 -3.452 2.207 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.986 -3.247 0.968 1.00 0.00 H new ATOM 0 HE1 MET A 20 -12.217 -4.723 2.477 1.00 0.00 H new ATOM 0 HE2 MET A 20 -11.458 -3.800 1.158 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.120 -5.538 1.337 1.00 0.00 H new ATOM 286 N LYS A 21 -7.334 -2.767 -1.127 1.00 0.00 N ATOM 287 CA LYS A 21 -7.783 -1.747 -2.095 1.00 0.00 C ATOM 288 C LYS A 21 -6.824 -0.548 -2.125 1.00 0.00 C ATOM 289 O LYS A 21 -6.068 -0.327 -1.176 1.00 0.00 O ATOM 290 CB LYS A 21 -9.201 -1.253 -1.728 1.00 0.00 C ATOM 291 CG LYS A 21 -10.303 -2.313 -1.893 1.00 0.00 C ATOM 292 CD LYS A 21 -11.692 -1.712 -1.640 1.00 0.00 C ATOM 293 CE LYS A 21 -12.774 -2.782 -1.833 1.00 0.00 C ATOM 294 NZ LYS A 21 -14.136 -2.230 -1.607 1.00 0.00 N ATOM 0 H LYS A 21 -6.841 -2.349 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.796 -2.209 -3.082 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.197 -0.908 -0.694 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.445 -0.392 -2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.262 -2.731 -2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.128 -3.135 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.744 -1.310 -0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.867 -0.880 -2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.708 -3.189 -2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.597 -3.608 -1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.842 -2.981 -1.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.206 -1.864 -0.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.314 -1.458 -2.281 1.00 0.00 H new ATOM 308 N ASN A 22 -6.887 0.249 -3.192 1.00 0.00 N ATOM 309 CA ASN A 22 -6.219 1.555 -3.279 1.00 0.00 C ATOM 310 C ASN A 22 -6.970 2.606 -2.425 1.00 0.00 C ATOM 311 O ASN A 22 -8.193 2.524 -2.261 1.00 0.00 O ATOM 312 CB ASN A 22 -6.113 1.946 -4.768 1.00 0.00 C ATOM 313 CG ASN A 22 -5.259 3.178 -5.044 1.00 0.00 C ATOM 314 OD1 ASN A 22 -4.539 3.690 -4.200 1.00 0.00 O ATOM 315 ND2 ASN A 22 -5.301 3.689 -6.253 1.00 0.00 N ATOM 0 H ASN A 22 -7.410 0.005 -4.033 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.210 1.505 -2.869 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.700 1.103 -5.322 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.116 2.122 -5.156 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.735 4.507 -6.481 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.899 3.268 -6.964 1.00 0.00 H new ATOM 322 N GLY A 23 -6.258 3.595 -1.883 1.00 0.00 N ATOM 323 CA GLY A 23 -6.816 4.656 -1.037 1.00 0.00 C ATOM 324 C GLY A 23 -5.748 5.551 -0.400 1.00 0.00 C ATOM 325 O GLY A 23 -4.547 5.335 -0.577 1.00 0.00 O ATOM 0 H GLY A 23 -5.252 3.684 -2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.487 5.273 -1.635 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.418 4.203 -0.249 1.00 0.00 H new ATOM 329 N SER A 24 -6.183 6.547 0.377 1.00 0.00 N ATOM 330 CA SER A 24 -5.305 7.553 0.999 1.00 0.00 C ATOM 331 C SER A 24 -4.263 6.965 1.964 1.00 0.00 C ATOM 332 O SER A 24 -3.159 7.499 2.071 1.00 0.00 O ATOM 333 CB SER A 24 -6.153 8.608 1.719 1.00 0.00 C ATOM 334 OG SER A 24 -7.030 8.003 2.661 1.00 0.00 O ATOM 0 H SER A 24 -7.170 6.683 0.597 1.00 0.00 H new ATOM 0 HA SER A 24 -4.738 8.007 0.186 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.501 9.318 2.228 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.732 9.174 0.989 1.00 0.00 H new ATOM 0 HG SER A 24 -7.559 8.697 3.108 1.00 0.00 H new ATOM 340 N ASP A 25 -4.561 5.839 2.616 1.00 0.00 N ATOM 341 CA ASP A 25 -3.619 5.140 3.502 1.00 0.00 C ATOM 342 C ASP A 25 -2.476 4.457 2.723 1.00 0.00 C ATOM 343 O ASP A 25 -1.319 4.524 3.144 1.00 0.00 O ATOM 344 CB ASP A 25 -4.399 4.140 4.365 1.00 0.00 C ATOM 345 CG ASP A 25 -3.531 3.555 5.493 1.00 0.00 C ATOM 346 OD1 ASP A 25 -3.127 4.319 6.403 1.00 0.00 O ATOM 347 OD2 ASP A 25 -3.284 2.327 5.492 1.00 0.00 O ATOM 0 H ASP A 25 -5.469 5.381 2.545 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.135 5.873 4.148 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -5.269 4.634 4.796 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.771 3.331 3.736 1.00 0.00 H new ATOM 352 N LEU A 26 -2.767 3.887 1.544 1.00 0.00 N ATOM 353 CA LEU A 26 -1.743 3.393 0.613 1.00 0.00 C ATOM 354 C LEU A 26 -0.933 4.555 0.023 1.00 0.00 C ATOM 355 O LEU A 26 0.293 4.477 -0.036 1.00 0.00 O ATOM 356 CB LEU A 26 -2.395 2.537 -0.492 1.00 0.00 C ATOM 357 CG LEU A 26 -1.416 2.109 -1.608 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.261 1.255 -1.091 1.00 0.00 C ATOM 359 CD2 LEU A 26 -2.156 1.309 -2.676 1.00 0.00 C ATOM 0 H LEU A 26 -3.721 3.756 1.209 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.047 2.760 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.828 1.645 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.216 3.099 -0.937 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.003 3.030 -2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.392 0.986 -1.921 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.306 1.820 -0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.656 0.349 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.457 1.012 -3.458 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.595 0.419 -2.225 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.945 1.923 -3.109 1.00 0.00 H new ATOM 371 N GLN A 27 -1.590 5.652 -0.368 1.00 0.00 N ATOM 372 CA GLN A 27 -0.898 6.846 -0.869 1.00 0.00 C ATOM 373 C GLN A 27 0.087 7.392 0.174 1.00 0.00 C ATOM 374 O GLN A 27 1.239 7.654 -0.164 1.00 0.00 O ATOM 375 CB GLN A 27 -1.905 7.924 -1.290 1.00 0.00 C ATOM 376 CG GLN A 27 -2.696 7.525 -2.544 1.00 0.00 C ATOM 377 CD GLN A 27 -3.751 8.568 -2.901 1.00 0.00 C ATOM 378 OE1 GLN A 27 -4.930 8.435 -2.597 1.00 0.00 O ATOM 379 NE2 GLN A 27 -3.377 9.655 -3.546 1.00 0.00 N ATOM 0 H GLN A 27 -2.606 5.738 -0.347 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.324 6.557 -1.750 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.598 8.110 -0.470 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.376 8.858 -1.479 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.010 7.399 -3.382 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.178 6.561 -2.379 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.399 9.782 -3.807 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.065 10.369 -3.784 1.00 0.00 H new ATOM 388 N ARG A 28 -0.309 7.467 1.456 1.00 0.00 N ATOM 389 CA ARG A 28 0.586 7.892 2.546 1.00 0.00 C ATOM 390 C ARG A 28 1.729 6.909 2.803 1.00 0.00 C ATOM 391 O ARG A 28 2.854 7.363 3.012 1.00 0.00 O ATOM 392 CB ARG A 28 -0.218 8.188 3.828 1.00 0.00 C ATOM 393 CG ARG A 28 0.635 8.820 4.947 1.00 0.00 C ATOM 394 CD ARG A 28 1.123 10.233 4.586 1.00 0.00 C ATOM 395 NE ARG A 28 2.216 10.707 5.458 1.00 0.00 N ATOM 396 CZ ARG A 28 3.508 10.685 5.175 1.00 0.00 C ATOM 397 NH1 ARG A 28 4.013 9.937 4.232 1.00 0.00 N ATOM 398 NH2 ARG A 28 4.340 11.431 5.838 1.00 0.00 N ATOM 0 H ARG A 28 -1.253 7.236 1.765 1.00 0.00 H new ATOM 0 HA ARG A 28 1.063 8.817 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.042 8.859 3.586 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.659 7.261 4.195 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.049 8.865 5.865 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.495 8.182 5.148 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.463 10.240 3.550 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.286 10.928 4.652 1.00 0.00 H new ATOM 0 HE ARG A 28 1.949 11.088 6.366 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.404 9.336 3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.017 9.954 4.050 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.998 12.039 6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.335 11.409 5.614 1.00 0.00 H new ATOM 412 N HIS A 29 1.471 5.602 2.740 1.00 0.00 N ATOM 413 CA HIS A 29 2.493 4.550 2.837 1.00 0.00 C ATOM 414 C HIS A 29 3.525 4.630 1.696 1.00 0.00 C ATOM 415 O HIS A 29 4.719 4.430 1.916 1.00 0.00 O ATOM 416 CB HIS A 29 1.788 3.183 2.864 1.00 0.00 C ATOM 417 CG HIS A 29 2.726 2.003 2.901 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.228 1.394 4.026 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.214 1.319 1.821 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.008 0.371 3.644 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.065 0.296 2.292 1.00 0.00 N ATOM 0 H HIS A 29 0.528 5.234 2.618 1.00 0.00 H new ATOM 0 HA HIS A 29 3.058 4.691 3.758 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.135 3.141 3.736 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.151 3.098 1.984 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.040 1.673 4.989 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.987 1.526 0.786 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.519 -0.299 4.320 1.00 0.00 H new ATOM 429 N ILE A 30 3.098 4.979 0.480 1.00 0.00 N ATOM 430 CA ILE A 30 3.997 5.202 -0.662 1.00 0.00 C ATOM 431 C ILE A 30 4.788 6.502 -0.503 1.00 0.00 C ATOM 432 O ILE A 30 6.012 6.507 -0.632 1.00 0.00 O ATOM 433 CB ILE A 30 3.185 5.176 -1.973 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.730 3.732 -2.269 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.021 5.743 -3.131 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.660 3.673 -3.362 1.00 0.00 C ATOM 0 H ILE A 30 2.113 5.116 0.256 1.00 0.00 H new ATOM 0 HA ILE A 30 4.731 4.397 -0.698 1.00 0.00 H new ATOM 0 HB ILE A 30 2.300 5.804 -1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.591 3.137 -2.574 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.339 3.282 -1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.435 5.718 -4.049 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.301 6.772 -2.907 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.921 5.141 -3.259 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.373 2.636 -3.534 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.787 4.244 -3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.058 4.097 -4.284 1.00 0.00 H new ATOM 448 N TRP A 31 4.108 7.595 -0.155 1.00 0.00 N ATOM 449 CA TRP A 31 4.745 8.875 0.176 1.00 0.00 C ATOM 450 C TRP A 31 5.770 8.750 1.319 1.00 0.00 C ATOM 451 O TRP A 31 6.733 9.511 1.374 1.00 0.00 O ATOM 452 CB TRP A 31 3.654 9.905 0.499 1.00 0.00 C ATOM 453 CG TRP A 31 2.856 10.386 -0.676 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.322 10.505 -1.941 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.459 10.825 -0.729 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.313 10.934 -2.772 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.139 11.147 -2.084 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.428 10.992 0.224 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.134 11.589 -2.475 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.856 11.434 -0.156 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.138 11.731 -1.502 1.00 0.00 C ATOM 0 H TRP A 31 3.090 7.619 -0.094 1.00 0.00 H new ATOM 0 HA TRP A 31 5.316 9.211 -0.690 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.970 9.469 1.227 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.121 10.766 0.977 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.335 10.295 -2.252 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.421 11.077 -3.776 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.628 10.777 1.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.340 11.817 -3.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.628 11.545 0.591 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.124 12.067 -1.787 1.00 0.00 H new ATOM 472 N ALA A 32 5.622 7.759 2.202 1.00 0.00 N ATOM 473 CA ALA A 32 6.591 7.453 3.255 1.00 0.00 C ATOM 474 C ALA A 32 7.873 6.787 2.712 1.00 0.00 C ATOM 475 O ALA A 32 8.971 7.134 3.150 1.00 0.00 O ATOM 476 CB ALA A 32 5.900 6.586 4.310 1.00 0.00 C ATOM 0 H ALA A 32 4.813 7.138 2.205 1.00 0.00 H new ATOM 0 HA ALA A 32 6.926 8.387 3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.607 6.347 5.104 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.053 7.129 4.729 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.547 5.664 3.849 1.00 0.00 H new ATOM 482 N HIS A 33 7.765 5.901 1.712 1.00 0.00 N ATOM 483 CA HIS A 33 8.927 5.356 0.991 1.00 0.00 C ATOM 484 C HIS A 33 9.636 6.429 0.142 1.00 0.00 C ATOM 485 O HIS A 33 10.865 6.440 0.049 1.00 0.00 O ATOM 486 CB HIS A 33 8.495 4.178 0.109 1.00 0.00 C ATOM 487 CG HIS A 33 8.020 2.964 0.866 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.788 2.160 1.676 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.795 2.366 0.755 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.053 1.102 2.045 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.823 1.157 1.481 1.00 0.00 N ATOM 0 H HIS A 33 6.870 5.541 1.379 1.00 0.00 H new ATOM 0 HA HIS A 33 9.642 5.007 1.736 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.696 4.512 -0.553 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.334 3.889 -0.524 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.754 2.339 1.950 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.950 2.754 0.205 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.394 0.315 2.701 1.00 0.00 H new ATOM 499 N GLU A 34 8.880 7.382 -0.413 1.00 0.00 N ATOM 500 CA GLU A 34 9.398 8.592 -1.077 1.00 0.00 C ATOM 501 C GLU A 34 9.985 9.644 -0.103 1.00 0.00 C ATOM 502 O GLU A 34 10.546 10.648 -0.548 1.00 0.00 O ATOM 503 CB GLU A 34 8.285 9.211 -1.943 1.00 0.00 C ATOM 504 CG GLU A 34 7.975 8.409 -3.214 1.00 0.00 C ATOM 505 CD GLU A 34 9.040 8.657 -4.303 1.00 0.00 C ATOM 506 OE1 GLU A 34 10.084 7.959 -4.320 1.00 0.00 O ATOM 507 OE2 GLU A 34 8.845 9.563 -5.150 1.00 0.00 O ATOM 0 H GLU A 34 7.861 7.335 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 34 10.236 8.278 -1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.377 9.295 -1.346 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.576 10.223 -2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.935 7.346 -2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 34 6.992 8.688 -3.593 1.00 0.00 H new ATOM 514 N GLY A 35 9.892 9.430 1.216 1.00 0.00 N ATOM 515 CA GLY A 35 10.486 10.298 2.242 1.00 0.00 C ATOM 516 C GLY A 35 9.757 11.632 2.463 1.00 0.00 C ATOM 517 O GLY A 35 10.389 12.614 2.854 1.00 0.00 O ATOM 0 H GLY A 35 9.392 8.632 1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.512 9.754 3.186 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.520 10.507 1.966 1.00 0.00 H new ATOM 521 N VAL A 36 8.449 11.688 2.191 1.00 0.00 N ATOM 522 CA VAL A 36 7.602 12.885 2.340 1.00 0.00 C ATOM 523 C VAL A 36 7.201 13.100 3.807 1.00 0.00 C ATOM 524 O VAL A 36 6.767 12.163 4.491 1.00 0.00 O ATOM 525 CB VAL A 36 6.350 12.795 1.442 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.492 14.064 1.500 1.00 0.00 C ATOM 527 CG2 VAL A 36 6.713 12.555 -0.032 1.00 0.00 C ATOM 0 H VAL A 36 7.931 10.878 1.850 1.00 0.00 H new ATOM 0 HA VAL A 36 8.189 13.746 2.019 1.00 0.00 H new ATOM 0 HB VAL A 36 5.785 11.950 1.835 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.625 13.947 0.850 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.158 14.231 2.524 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.082 14.918 1.167 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.801 12.499 -0.627 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.331 13.377 -0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.264 11.619 -0.123 1.00 0.00 H new ATOM 537 N LYS A 37 7.319 14.349 4.273 1.00 0.00 N ATOM 538 CA LYS A 37 6.993 14.836 5.626 1.00 0.00 C ATOM 539 C LYS A 37 6.539 16.306 5.620 1.00 0.00 C ATOM 540 O LYS A 37 5.759 16.687 6.521 1.00 0.00 O ATOM 541 CB LYS A 37 8.168 14.601 6.605 1.00 0.00 C ATOM 542 CG LYS A 37 9.485 15.365 6.353 1.00 0.00 C ATOM 543 CD LYS A 37 10.291 14.834 5.157 1.00 0.00 C ATOM 544 CE LYS A 37 11.695 15.442 5.095 1.00 0.00 C ATOM 545 NZ LYS A 37 12.449 14.913 3.928 1.00 0.00 N ATOM 546 OXT LYS A 37 6.948 17.062 4.708 1.00 0.00 O ATOM 0 H LYS A 37 7.668 15.100 3.677 1.00 0.00 H new ATOM 0 HA LYS A 37 6.146 14.251 5.983 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.823 14.853 7.608 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.395 13.535 6.604 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.257 16.418 6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.103 15.310 7.249 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.369 13.749 5.225 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.758 15.058 4.233 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.623 16.527 5.025 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.235 15.216 6.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.363 14.534 4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.900 14.155 3.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.612 15.679 3.244 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.549 -0.245 1.213 1.00 0.00 ZN