USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 293 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 26 HIS HE2 : A 26 HIS NE2 : A 34 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= 0.018 K(o=0.037,f=-2.1!) USER MOD Set 1.2: A 28 LYS NZ :NH3+ -132:sc= 0.0192 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.13 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0323) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 167:sc=-0.00409 (180deg=-0.0278) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.866 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 25 GLN : amide:sc= -2.5! C(o=-2.5!,f=-4.1!) USER MOD Single : A 27 MET CE :methyl -121:sc=-0.00367 (180deg=-0.852) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.923 -17.398 -9.609 1.00 0.00 N ATOM 2 CA GLY A 1 3.930 -16.435 -9.101 1.00 0.00 C ATOM 3 C GLY A 1 5.304 -17.062 -8.974 1.00 0.00 C ATOM 4 O GLY A 1 5.628 -17.660 -7.946 1.00 0.00 O ATOM 0 H1 GLY A 1 1.998 -16.928 -9.680 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.212 -17.739 -10.548 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.852 -18.204 -8.955 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.983 -15.578 -9.773 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.613 -16.058 -8.129 1.00 0.00 H new ATOM 10 N SER A 2 6.102 -16.951 -10.030 1.00 0.00 N ATOM 11 CA SER A 2 7.445 -17.512 -10.045 1.00 0.00 C ATOM 12 C SER A 2 8.340 -16.790 -9.043 1.00 0.00 C ATOM 13 O SER A 2 9.054 -17.419 -8.259 1.00 0.00 O ATOM 14 CB SER A 2 8.022 -17.400 -11.457 1.00 0.00 C ATOM 15 OG SER A 2 7.025 -16.962 -12.371 1.00 0.00 O ATOM 0 H SER A 2 5.838 -16.474 -10.892 1.00 0.00 H new ATOM 0 HA SER A 2 7.398 -18.562 -9.757 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.858 -16.701 -11.460 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.414 -18.367 -11.773 1.00 0.00 H new ATOM 0 HG SER A 2 7.412 -16.894 -13.269 1.00 0.00 H new ATOM 21 N ARG A 3 8.207 -15.474 -8.994 1.00 0.00 N ATOM 22 CA ARG A 3 8.931 -14.669 -8.025 1.00 0.00 C ATOM 23 C ARG A 3 8.038 -14.367 -6.831 1.00 0.00 C ATOM 24 O ARG A 3 6.821 -14.234 -6.978 1.00 0.00 O ATOM 25 CB ARG A 3 9.408 -13.359 -8.657 1.00 0.00 C ATOM 26 CG ARG A 3 9.842 -13.495 -10.108 1.00 0.00 C ATOM 27 CD ARG A 3 11.305 -13.884 -10.213 1.00 0.00 C ATOM 28 NE ARG A 3 12.144 -12.756 -10.612 1.00 0.00 N ATOM 29 CZ ARG A 3 12.526 -12.517 -11.866 1.00 0.00 C ATOM 30 NH1 ARG A 3 12.139 -13.321 -12.854 1.00 0.00 N ATOM 31 NH2 ARG A 3 13.300 -11.475 -12.131 1.00 0.00 N ATOM 0 H ARG A 3 7.602 -14.940 -9.617 1.00 0.00 H new ATOM 0 HA ARG A 3 9.803 -15.233 -7.693 1.00 0.00 H new ATOM 0 HB2 ARG A 3 8.605 -12.624 -8.596 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.242 -12.969 -8.074 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.228 -14.246 -10.604 1.00 0.00 H new ATOM 0 HG3 ARG A 3 9.676 -12.552 -10.629 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.648 -14.269 -9.252 1.00 0.00 H new ATOM 0 HD3 ARG A 3 11.414 -14.691 -10.937 1.00 0.00 H new ATOM 0 HE ARG A 3 12.457 -12.112 -9.886 1.00 0.00 H new ATOM 0 HH11 ARG A 3 11.546 -14.126 -12.654 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.435 -13.132 -13.811 1.00 0.00 H new ATOM 0 HH21 ARG A 3 13.602 -10.859 -11.376 1.00 0.00 H new ATOM 0 HH22 ARG A 3 13.594 -11.289 -13.090 1.00 0.00 H new ATOM 45 N LEU A 4 8.642 -14.255 -5.656 1.00 0.00 N ATOM 46 CA LEU A 4 7.898 -13.948 -4.445 1.00 0.00 C ATOM 47 C LEU A 4 7.288 -12.555 -4.548 1.00 0.00 C ATOM 48 O LEU A 4 7.997 -11.575 -4.768 1.00 0.00 O ATOM 49 CB LEU A 4 8.807 -14.033 -3.216 1.00 0.00 C ATOM 50 CG LEU A 4 8.080 -14.079 -1.870 1.00 0.00 C ATOM 51 CD1 LEU A 4 8.158 -15.473 -1.269 1.00 0.00 C ATOM 52 CD2 LEU A 4 8.662 -13.051 -0.913 1.00 0.00 C ATOM 0 H LEU A 4 9.646 -14.372 -5.517 1.00 0.00 H new ATOM 0 HA LEU A 4 7.099 -14.681 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.430 -14.923 -3.305 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.477 -13.174 -3.220 1.00 0.00 H new ATOM 0 HG LEU A 4 7.031 -13.836 -2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.636 -15.487 -0.312 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.692 -16.188 -1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.202 -15.745 -1.116 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.132 -13.099 0.038 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.719 -13.262 -0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.553 -12.054 -1.340 1.00 0.00 H new ATOM 64 N PRO A 5 5.954 -12.460 -4.461 1.00 0.00 N ATOM 65 CA PRO A 5 5.241 -11.185 -4.603 1.00 0.00 C ATOM 66 C PRO A 5 5.444 -10.267 -3.402 1.00 0.00 C ATOM 67 O PRO A 5 5.112 -9.080 -3.456 1.00 0.00 O ATOM 68 CB PRO A 5 3.775 -11.607 -4.703 1.00 0.00 C ATOM 69 CG PRO A 5 3.708 -12.926 -4.018 1.00 0.00 C ATOM 70 CD PRO A 5 5.025 -13.594 -4.288 1.00 0.00 C ATOM 0 HA PRO A 5 5.598 -10.616 -5.461 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.121 -10.879 -4.223 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.457 -11.685 -5.743 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.544 -12.803 -2.947 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.881 -13.524 -4.400 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.326 -14.238 -3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.983 -14.219 -5.180 1.00 0.00 H new ATOM 78 N LYS A 6 5.923 -10.851 -2.306 1.00 0.00 N ATOM 79 CA LYS A 6 6.093 -10.139 -1.044 1.00 0.00 C ATOM 80 C LYS A 6 4.743 -9.650 -0.547 1.00 0.00 C ATOM 81 O LYS A 6 4.458 -8.455 -0.569 1.00 0.00 O ATOM 82 CB LYS A 6 7.071 -8.970 -1.191 1.00 0.00 C ATOM 83 CG LYS A 6 8.470 -9.390 -1.606 1.00 0.00 C ATOM 84 CD LYS A 6 9.115 -8.359 -2.517 1.00 0.00 C ATOM 85 CE LYS A 6 9.005 -8.757 -3.980 1.00 0.00 C ATOM 86 NZ LYS A 6 8.197 -7.787 -4.761 1.00 0.00 N ATOM 0 H LYS A 6 6.204 -11.831 -2.269 1.00 0.00 H new ATOM 0 HA LYS A 6 6.516 -10.828 -0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.678 -8.270 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.128 -8.435 -0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.087 -9.529 -0.718 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.425 -10.352 -2.117 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.638 -7.391 -2.366 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.165 -8.242 -2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.003 -8.828 -4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.554 -9.747 -4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.147 -8.096 -5.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.237 -7.737 -4.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.640 -6.848 -4.713 1.00 0.00 H new ATOM 100 N LEU A 7 3.876 -10.608 -0.241 1.00 0.00 N ATOM 101 CA LEU A 7 2.494 -10.326 0.137 1.00 0.00 C ATOM 102 C LEU A 7 1.758 -9.652 -1.015 1.00 0.00 C ATOM 103 O LEU A 7 1.952 -10.003 -2.183 1.00 0.00 O ATOM 104 CB LEU A 7 2.417 -9.442 1.394 1.00 0.00 C ATOM 105 CG LEU A 7 2.595 -10.166 2.733 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.741 -11.422 2.772 1.00 0.00 C ATOM 107 CD2 LEU A 7 4.057 -10.503 2.975 1.00 0.00 C ATOM 0 H LEU A 7 4.109 -11.601 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 7 2.016 -11.278 0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.180 -8.668 1.317 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.451 -8.938 1.401 1.00 0.00 H new ATOM 0 HG LEU A 7 2.267 -9.499 3.530 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.878 -11.926 3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.692 -11.153 2.651 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.040 -12.090 1.964 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.159 -11.016 3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.418 -11.150 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.644 -9.585 2.992 1.00 0.00 H new ATOM 119 N TYR A 8 0.893 -8.711 -0.677 1.00 0.00 N ATOM 120 CA TYR A 8 0.104 -8.000 -1.663 1.00 0.00 C ATOM 121 C TYR A 8 0.348 -6.504 -1.544 1.00 0.00 C ATOM 122 O TYR A 8 -0.120 -5.862 -0.604 1.00 0.00 O ATOM 123 CB TYR A 8 -1.376 -8.332 -1.478 1.00 0.00 C ATOM 124 CG TYR A 8 -1.658 -9.812 -1.596 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.454 -10.668 -0.520 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.096 -10.356 -2.791 1.00 0.00 C ATOM 127 CE1 TYR A 8 -1.679 -12.023 -0.634 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.331 -11.710 -2.912 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.120 -12.540 -1.833 1.00 0.00 C ATOM 130 OH TYR A 8 -2.344 -13.890 -1.962 1.00 0.00 O ATOM 0 H TYR A 8 0.720 -8.421 0.285 1.00 0.00 H new ATOM 0 HA TYR A 8 0.404 -8.314 -2.663 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.704 -7.980 -0.500 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.961 -7.794 -2.223 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.113 -10.264 0.422 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.256 -9.710 -3.642 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.511 -12.675 0.210 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.679 -12.118 -3.849 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.653 -14.085 -2.871 1.00 0.00 H new ATOM 140 N LEU A 9 1.189 -5.989 -2.428 1.00 0.00 N ATOM 141 CA LEU A 9 1.597 -4.594 -2.373 1.00 0.00 C ATOM 142 C LEU A 9 0.471 -3.670 -2.819 1.00 0.00 C ATOM 143 O LEU A 9 -0.088 -3.825 -3.907 1.00 0.00 O ATOM 144 CB LEU A 9 2.838 -4.365 -3.248 1.00 0.00 C ATOM 145 CG LEU A 9 3.900 -3.431 -2.658 1.00 0.00 C ATOM 146 CD1 LEU A 9 5.049 -3.241 -3.632 1.00 0.00 C ATOM 147 CD2 LEU A 9 3.309 -2.089 -2.282 1.00 0.00 C ATOM 0 H LEU A 9 1.603 -6.519 -3.195 1.00 0.00 H new ATOM 0 HA LEU A 9 1.840 -4.360 -1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.301 -5.331 -3.450 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.515 -3.959 -4.207 1.00 0.00 H new ATOM 0 HG LEU A 9 4.281 -3.900 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.792 -2.575 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.509 -4.206 -3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.673 -2.806 -4.558 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.089 -1.451 -1.867 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.887 -1.616 -3.169 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.524 -2.232 -1.539 1.00 0.00 H new ATOM 159 N CYS A 10 0.182 -2.683 -1.979 1.00 0.00 N ATOM 160 CA CYS A 10 -0.814 -1.672 -2.276 1.00 0.00 C ATOM 161 C CYS A 10 -0.330 -0.772 -3.416 1.00 0.00 C ATOM 162 O CYS A 10 -1.043 -0.549 -4.398 1.00 0.00 O ATOM 163 CB CYS A 10 -1.079 -0.861 -1.004 1.00 0.00 C ATOM 164 SG CYS A 10 -1.224 0.932 -1.255 1.00 0.00 S ATOM 0 H CYS A 10 0.635 -2.565 -1.073 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.742 -2.142 -2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.998 -1.224 -0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.272 -1.050 -0.296 1.00 0.00 H new ATOM 169 N GLU A 11 0.908 -0.289 -3.269 1.00 0.00 N ATOM 170 CA GLU A 11 1.587 0.551 -4.263 1.00 0.00 C ATOM 171 C GLU A 11 1.098 1.999 -4.231 1.00 0.00 C ATOM 172 O GLU A 11 1.761 2.888 -4.763 1.00 0.00 O ATOM 173 CB GLU A 11 1.461 -0.035 -5.671 1.00 0.00 C ATOM 174 CG GLU A 11 2.427 -1.178 -5.927 1.00 0.00 C ATOM 175 CD GLU A 11 3.028 -1.131 -7.312 1.00 0.00 C ATOM 176 OE1 GLU A 11 2.348 -1.551 -8.272 1.00 0.00 O ATOM 177 OE2 GLU A 11 4.181 -0.678 -7.453 1.00 0.00 O ATOM 0 H GLU A 11 1.476 -0.473 -2.442 1.00 0.00 H new ATOM 0 HA GLU A 11 2.643 0.561 -3.992 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.441 -0.388 -5.821 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.637 0.753 -6.403 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.226 -1.146 -5.187 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.906 -2.126 -5.793 1.00 0.00 H new ATOM 184 N PHE A 12 0.022 2.256 -3.501 1.00 0.00 N ATOM 185 CA PHE A 12 -0.449 3.620 -3.305 1.00 0.00 C ATOM 186 C PHE A 12 0.233 4.220 -2.079 1.00 0.00 C ATOM 187 O PHE A 12 0.785 5.319 -2.135 1.00 0.00 O ATOM 188 CB PHE A 12 -1.970 3.655 -3.141 1.00 0.00 C ATOM 189 CG PHE A 12 -2.719 3.068 -4.301 1.00 0.00 C ATOM 190 CD1 PHE A 12 -2.694 3.682 -5.543 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.445 1.899 -4.149 1.00 0.00 C ATOM 192 CE1 PHE A 12 -3.382 3.142 -6.611 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.134 1.354 -5.213 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.103 1.974 -6.447 1.00 0.00 C ATOM 0 H PHE A 12 -0.539 1.542 -3.037 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.195 4.210 -4.185 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.241 3.113 -2.235 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.287 4.688 -3.002 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.130 4.593 -5.677 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.472 1.408 -3.187 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.357 3.631 -7.573 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.698 0.442 -5.081 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.640 1.548 -7.281 1.00 0.00 H new ATOM 204 N CYS A 13 0.322 3.424 -1.018 1.00 0.00 N ATOM 205 CA CYS A 13 1.090 3.802 0.162 1.00 0.00 C ATOM 206 C CYS A 13 2.161 2.753 0.443 1.00 0.00 C ATOM 207 O CYS A 13 2.967 2.899 1.366 1.00 0.00 O ATOM 208 CB CYS A 13 0.180 3.989 1.382 1.00 0.00 C ATOM 209 SG CYS A 13 -0.541 2.454 2.048 1.00 0.00 S ATOM 0 H CYS A 13 -0.129 2.512 -0.952 1.00 0.00 H new ATOM 0 HA CYS A 13 1.575 4.758 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.752 4.476 2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.631 4.666 1.111 1.00 0.00 H new ATOM 214 N LEU A 14 2.180 1.720 -0.402 1.00 0.00 N ATOM 215 CA LEU A 14 3.173 0.651 -0.324 1.00 0.00 C ATOM 216 C LEU A 14 3.076 -0.108 0.997 1.00 0.00 C ATOM 217 O LEU A 14 4.072 -0.299 1.699 1.00 0.00 O ATOM 218 CB LEU A 14 4.585 1.210 -0.518 1.00 0.00 C ATOM 219 CG LEU A 14 4.789 2.008 -1.805 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.760 3.154 -1.579 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.282 1.101 -2.919 1.00 0.00 C ATOM 0 H LEU A 14 1.507 1.603 -1.159 1.00 0.00 H new ATOM 0 HA LEU A 14 2.963 -0.053 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.827 1.849 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.293 0.381 -0.505 1.00 0.00 H new ATOM 0 HG LEU A 14 3.829 2.430 -2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.891 3.709 -2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.365 3.820 -0.811 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.722 2.757 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.422 1.685 -3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.230 0.650 -2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.548 0.316 -3.101 1.00 0.00 H new ATOM 233 N LYS A 15 1.881 -0.587 1.304 1.00 0.00 N ATOM 234 CA LYS A 15 1.667 -1.382 2.502 1.00 0.00 C ATOM 235 C LYS A 15 1.172 -2.770 2.126 1.00 0.00 C ATOM 236 O LYS A 15 0.198 -2.908 1.387 1.00 0.00 O ATOM 237 CB LYS A 15 0.663 -0.694 3.427 1.00 0.00 C ATOM 238 CG LYS A 15 0.610 -1.298 4.822 1.00 0.00 C ATOM 239 CD LYS A 15 1.657 -0.684 5.738 1.00 0.00 C ATOM 240 CE LYS A 15 1.858 -1.521 6.988 1.00 0.00 C ATOM 241 NZ LYS A 15 0.598 -1.682 7.763 1.00 0.00 N ATOM 0 H LYS A 15 1.044 -0.439 0.740 1.00 0.00 H new ATOM 0 HA LYS A 15 2.615 -1.478 3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.919 0.362 3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.329 -0.748 2.978 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.382 -1.145 5.248 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.767 -2.375 4.759 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.602 -0.593 5.203 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.351 0.324 6.018 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.239 -2.503 6.709 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.614 -1.054 7.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.808 -2.126 8.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.166 -0.749 7.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.063 -2.283 7.230 1.00 0.00 H new ATOM 255 N TYR A 16 1.917 -3.781 2.539 1.00 0.00 N ATOM 256 CA TYR A 16 1.608 -5.157 2.190 1.00 0.00 C ATOM 257 C TYR A 16 0.367 -5.658 2.910 1.00 0.00 C ATOM 258 O TYR A 16 0.295 -5.645 4.141 1.00 0.00 O ATOM 259 CB TYR A 16 2.790 -6.053 2.535 1.00 0.00 C ATOM 260 CG TYR A 16 3.976 -5.830 1.638 1.00 0.00 C ATOM 261 CD1 TYR A 16 3.804 -5.639 0.280 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.260 -5.824 2.148 1.00 0.00 C ATOM 263 CE1 TYR A 16 4.885 -5.449 -0.556 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.353 -5.629 1.324 1.00 0.00 C ATOM 265 CZ TYR A 16 6.159 -5.445 -0.032 1.00 0.00 C ATOM 266 OH TYR A 16 7.244 -5.267 -0.865 1.00 0.00 O ATOM 0 H TYR A 16 2.747 -3.673 3.122 1.00 0.00 H new ATOM 0 HA TYR A 16 1.412 -5.190 1.118 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.085 -5.875 3.569 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.481 -7.096 2.467 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.806 -5.638 -0.134 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.412 -5.974 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.733 -5.304 -1.615 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.351 -5.621 1.737 1.00 0.00 H new ATOM 0 HH TYR A 16 8.069 -5.289 -0.337 1.00 0.00 H new ATOM 276 N MET A 17 -0.568 -6.182 2.137 1.00 0.00 N ATOM 277 CA MET A 17 -1.756 -6.803 2.689 1.00 0.00 C ATOM 278 C MET A 17 -1.567 -8.309 2.732 1.00 0.00 C ATOM 279 O MET A 17 -0.753 -8.854 1.987 1.00 0.00 O ATOM 280 CB MET A 17 -2.988 -6.438 1.864 1.00 0.00 C ATOM 281 CG MET A 17 -3.323 -4.957 1.916 1.00 0.00 C ATOM 282 SD MET A 17 -3.940 -4.438 3.531 1.00 0.00 S ATOM 283 CE MET A 17 -2.561 -3.455 4.112 1.00 0.00 C ATOM 0 H MET A 17 -0.525 -6.189 1.118 1.00 0.00 H new ATOM 0 HA MET A 17 -1.912 -6.435 3.703 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.823 -6.731 0.827 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.842 -7.011 2.225 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.433 -4.379 1.669 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.071 -4.731 1.156 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.868 -2.878 4.984 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.735 -4.112 4.384 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.240 -2.776 3.322 1.00 0.00 H new ATOM 293 N LYS A 18 -2.203 -8.954 3.694 1.00 0.00 N ATOM 294 CA LYS A 18 -1.986 -10.376 3.924 1.00 0.00 C ATOM 295 C LYS A 18 -2.801 -11.232 2.960 1.00 0.00 C ATOM 296 O LYS A 18 -2.427 -12.363 2.658 1.00 0.00 O ATOM 297 CB LYS A 18 -2.329 -10.731 5.371 1.00 0.00 C ATOM 298 CG LYS A 18 -1.109 -10.878 6.274 1.00 0.00 C ATOM 299 CD LYS A 18 0.012 -9.927 5.883 1.00 0.00 C ATOM 300 CE LYS A 18 0.208 -8.836 6.925 1.00 0.00 C ATOM 301 NZ LYS A 18 1.619 -8.757 7.388 1.00 0.00 N ATOM 0 H LYS A 18 -2.873 -8.519 4.328 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.932 -10.588 3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.981 -9.959 5.780 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.893 -11.664 5.383 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.399 -10.690 7.308 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.746 -11.905 6.227 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.939 -10.487 5.762 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.215 -9.473 4.918 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.090 -7.875 6.505 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.443 -9.027 7.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.710 -8.002 8.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.897 -9.665 7.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.239 -8.549 6.579 1.00 0.00 H new ATOM 315 N SER A 19 -3.914 -10.694 2.480 1.00 0.00 N ATOM 316 CA SER A 19 -4.775 -11.425 1.560 1.00 0.00 C ATOM 317 C SER A 19 -5.125 -10.575 0.344 1.00 0.00 C ATOM 318 O SER A 19 -5.098 -9.343 0.409 1.00 0.00 O ATOM 319 CB SER A 19 -6.052 -11.855 2.275 1.00 0.00 C ATOM 320 OG SER A 19 -5.823 -12.051 3.661 1.00 0.00 O ATOM 0 H SER A 19 -4.241 -9.756 2.712 1.00 0.00 H new ATOM 0 HA SER A 19 -4.235 -12.307 1.217 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.823 -11.097 2.135 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.427 -12.777 1.832 1.00 0.00 H new ATOM 0 HG SER A 19 -6.658 -12.324 4.095 1.00 0.00 H new ATOM 326 N ARG A 20 -5.494 -11.239 -0.745 1.00 0.00 N ATOM 327 CA ARG A 20 -5.889 -10.558 -1.969 1.00 0.00 C ATOM 328 C ARG A 20 -7.166 -9.757 -1.748 1.00 0.00 C ATOM 329 O ARG A 20 -7.263 -8.601 -2.159 1.00 0.00 O ATOM 330 CB ARG A 20 -6.098 -11.577 -3.093 1.00 0.00 C ATOM 331 CG ARG A 20 -5.561 -11.122 -4.440 1.00 0.00 C ATOM 332 CD ARG A 20 -4.903 -12.269 -5.195 1.00 0.00 C ATOM 333 NE ARG A 20 -5.862 -13.023 -6.004 1.00 0.00 N ATOM 334 CZ ARG A 20 -5.739 -13.217 -7.318 1.00 0.00 C ATOM 335 NH1 ARG A 20 -4.706 -12.707 -7.977 1.00 0.00 N ATOM 336 NH2 ARG A 20 -6.652 -13.923 -7.972 1.00 0.00 N ATOM 0 H ARG A 20 -5.527 -12.257 -0.803 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.093 -9.870 -2.254 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.614 -12.514 -2.817 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.164 -11.785 -3.189 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.375 -10.711 -5.037 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.838 -10.320 -4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.118 -11.874 -5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.423 -12.941 -4.484 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.674 -13.424 -5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.001 -12.164 -7.479 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.617 -12.858 -8.982 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.448 -14.317 -7.470 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.558 -14.072 -8.977 1.00 0.00 H new ATOM 350 N THR A 21 -8.120 -10.362 -1.050 1.00 0.00 N ATOM 351 CA THR A 21 -9.384 -9.707 -0.745 1.00 0.00 C ATOM 352 C THR A 21 -9.159 -8.470 0.117 1.00 0.00 C ATOM 353 O THR A 21 -9.746 -7.413 -0.123 1.00 0.00 O ATOM 354 CB THR A 21 -10.319 -10.677 -0.008 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.542 -11.716 0.607 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.329 -11.292 -0.964 1.00 0.00 C ATOM 0 H THR A 21 -8.040 -11.310 -0.683 1.00 0.00 H new ATOM 0 HA THR A 21 -9.842 -9.403 -1.686 1.00 0.00 H new ATOM 0 HB THR A 21 -10.864 -10.120 0.755 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.138 -12.334 1.079 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.979 -11.975 -0.417 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.930 -10.503 -1.416 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.803 -11.840 -1.746 1.00 0.00 H new ATOM 364 N ILE A 22 -8.266 -8.602 1.093 1.00 0.00 N ATOM 365 CA ILE A 22 -7.932 -7.513 1.988 1.00 0.00 C ATOM 366 C ILE A 22 -7.262 -6.371 1.228 1.00 0.00 C ATOM 367 O ILE A 22 -7.546 -5.202 1.476 1.00 0.00 O ATOM 368 CB ILE A 22 -7.014 -8.007 3.126 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.811 -8.871 4.105 1.00 0.00 C ATOM 370 CG2 ILE A 22 -6.374 -6.836 3.850 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.972 -9.483 5.204 1.00 0.00 C ATOM 0 H ILE A 22 -7.758 -9.466 1.281 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.858 -7.140 2.424 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.218 -8.611 2.691 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.595 -8.263 4.556 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.305 -9.669 3.551 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.731 -7.209 4.648 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.778 -6.255 3.146 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.152 -6.203 4.277 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.608 -10.081 5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.204 -10.119 4.764 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.499 -8.691 5.784 1.00 0.00 H new ATOM 382 N LEU A 23 -6.427 -6.718 0.256 1.00 0.00 N ATOM 383 CA LEU A 23 -5.763 -5.720 -0.572 1.00 0.00 C ATOM 384 C LEU A 23 -6.808 -4.922 -1.353 1.00 0.00 C ATOM 385 O LEU A 23 -6.728 -3.698 -1.451 1.00 0.00 O ATOM 386 CB LEU A 23 -4.778 -6.404 -1.529 1.00 0.00 C ATOM 387 CG LEU A 23 -3.509 -5.613 -1.898 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.147 -5.856 -3.352 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.659 -4.123 -1.629 1.00 0.00 C ATOM 0 H LEU A 23 -6.194 -7.683 0.022 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.204 -5.035 0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.471 -7.350 -1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.309 -6.644 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.702 -5.973 -1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.248 -5.292 -3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.964 -6.919 -3.509 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.969 -5.532 -3.991 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.738 -3.609 -1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.486 -3.728 -2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.860 -3.963 -0.570 1.00 0.00 H new ATOM 401 N GLN A 24 -7.840 -5.616 -1.817 1.00 0.00 N ATOM 402 CA GLN A 24 -8.942 -4.969 -2.516 1.00 0.00 C ATOM 403 C GLN A 24 -9.679 -4.008 -1.588 1.00 0.00 C ATOM 404 O GLN A 24 -9.997 -2.884 -1.975 1.00 0.00 O ATOM 405 CB GLN A 24 -9.915 -6.008 -3.069 1.00 0.00 C ATOM 406 CG GLN A 24 -9.794 -6.209 -4.569 1.00 0.00 C ATOM 407 CD GLN A 24 -10.512 -5.131 -5.360 1.00 0.00 C ATOM 408 OE1 GLN A 24 -10.180 -3.949 -5.271 1.00 0.00 O ATOM 409 NE2 GLN A 24 -11.502 -5.531 -6.136 1.00 0.00 N ATOM 0 H GLN A 24 -7.936 -6.627 -1.722 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.525 -4.402 -3.348 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.742 -6.960 -2.567 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.934 -5.703 -2.832 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.740 -6.218 -4.847 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.202 -7.184 -4.836 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.746 -6.520 -6.182 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.023 -4.851 -6.690 1.00 0.00 H new ATOM 418 N GLN A 25 -9.863 -4.424 -0.335 1.00 0.00 N ATOM 419 CA GLN A 25 -10.475 -3.569 0.682 1.00 0.00 C ATOM 420 C GLN A 25 -9.598 -2.351 0.940 1.00 0.00 C ATOM 421 O GLN A 25 -10.086 -1.226 1.060 1.00 0.00 O ATOM 422 CB GLN A 25 -10.668 -4.328 1.997 1.00 0.00 C ATOM 423 CG GLN A 25 -11.387 -5.659 1.860 1.00 0.00 C ATOM 424 CD GLN A 25 -11.075 -6.605 3.006 1.00 0.00 C ATOM 425 OE1 GLN A 25 -10.382 -6.242 3.959 1.00 0.00 O ATOM 426 NE2 GLN A 25 -11.577 -7.826 2.923 1.00 0.00 N ATOM 0 H GLN A 25 -9.596 -5.350 0.000 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.449 -3.254 0.308 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -9.691 -4.503 2.447 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.228 -3.697 2.687 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -12.462 -5.486 1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.103 -6.127 0.918 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.146 -8.090 2.119 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -11.395 -8.504 3.663 1.00 0.00 H new ATOM 435 N HIS A 26 -8.299 -2.595 1.046 1.00 0.00 N ATOM 436 CA HIS A 26 -7.330 -1.541 1.308 1.00 0.00 C ATOM 437 C HIS A 26 -7.328 -0.511 0.178 1.00 0.00 C ATOM 438 O HIS A 26 -7.260 0.695 0.422 1.00 0.00 O ATOM 439 CB HIS A 26 -5.930 -2.147 1.484 1.00 0.00 C ATOM 440 CG HIS A 26 -4.853 -1.128 1.697 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.338 -0.793 2.937 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.220 -0.334 0.798 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.430 0.179 2.751 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.335 0.477 1.477 1.00 0.00 N ATOM 0 H HIS A 26 -7.889 -3.524 0.953 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.613 -1.031 2.229 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.944 -2.830 2.333 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.687 -2.740 0.602 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.600 -1.209 3.831 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.382 -0.336 -0.270 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.859 0.649 3.538 1.00 0.00 H new ATOM 452 N MET A 27 -7.406 -0.996 -1.054 1.00 0.00 N ATOM 453 CA MET A 27 -7.372 -0.134 -2.236 1.00 0.00 C ATOM 454 C MET A 27 -8.594 0.778 -2.305 1.00 0.00 C ATOM 455 O MET A 27 -8.644 1.714 -3.104 1.00 0.00 O ATOM 456 CB MET A 27 -7.291 -0.984 -3.498 1.00 0.00 C ATOM 457 CG MET A 27 -5.876 -1.394 -3.863 1.00 0.00 C ATOM 458 SD MET A 27 -5.747 -2.038 -5.541 1.00 0.00 S ATOM 459 CE MET A 27 -4.169 -2.879 -5.448 1.00 0.00 C ATOM 0 H MET A 27 -7.494 -1.990 -1.265 1.00 0.00 H new ATOM 0 HA MET A 27 -6.487 0.497 -2.161 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.897 -1.880 -3.362 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.725 -0.428 -4.329 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.215 -0.534 -3.757 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.529 -2.152 -3.160 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.488 -2.458 -6.187 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.747 -2.751 -4.451 1.00 0.00 H new ATOM 0 HE3 MET A 27 -4.310 -3.941 -5.649 1.00 0.00 H new ATOM 469 N LYS A 28 -9.546 0.539 -1.425 1.00 0.00 N ATOM 470 CA LYS A 28 -10.722 1.383 -1.325 1.00 0.00 C ATOM 471 C LYS A 28 -10.382 2.655 -0.562 1.00 0.00 C ATOM 472 O LYS A 28 -10.621 3.757 -1.046 1.00 0.00 O ATOM 473 CB LYS A 28 -11.870 0.643 -0.637 1.00 0.00 C ATOM 474 CG LYS A 28 -12.947 0.165 -1.596 1.00 0.00 C ATOM 475 CD LYS A 28 -12.471 -1.018 -2.420 1.00 0.00 C ATOM 476 CE LYS A 28 -13.013 -0.961 -3.837 1.00 0.00 C ATOM 477 NZ LYS A 28 -12.336 -1.931 -4.737 1.00 0.00 N ATOM 0 H LYS A 28 -9.528 -0.238 -0.764 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.045 1.645 -2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.467 -0.215 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.322 1.301 0.105 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.838 -0.116 -1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.233 0.981 -2.260 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.381 -1.030 -2.446 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.789 -1.946 -1.944 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.083 -1.167 -3.823 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.887 0.047 -4.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.056 -1.451 -5.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.491 -2.311 -4.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.987 -2.710 -4.960 1.00 0.00 H new ATOM 491 N LYS A 29 -9.743 2.498 0.592 1.00 0.00 N ATOM 492 CA LYS A 29 -9.306 3.645 1.379 1.00 0.00 C ATOM 493 C LYS A 29 -8.146 4.343 0.685 1.00 0.00 C ATOM 494 O LYS A 29 -8.083 5.570 0.617 1.00 0.00 O ATOM 495 CB LYS A 29 -8.889 3.223 2.792 1.00 0.00 C ATOM 496 CG LYS A 29 -9.240 1.787 3.144 1.00 0.00 C ATOM 497 CD LYS A 29 -8.001 0.991 3.504 1.00 0.00 C ATOM 498 CE LYS A 29 -8.185 0.218 4.798 1.00 0.00 C ATOM 499 NZ LYS A 29 -7.554 0.914 5.948 1.00 0.00 N ATOM 0 H LYS A 29 -9.517 1.592 1.002 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.146 4.334 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.812 3.358 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.365 3.888 3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.938 1.775 3.981 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.745 1.316 2.301 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.767 0.298 2.696 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.151 1.666 3.601 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.249 0.083 4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.752 -0.777 4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.700 0.357 6.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.534 1.020 5.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.985 1.853 6.064 1.00 0.00 H new ATOM 513 N CYS A 30 -7.280 3.543 0.088 1.00 0.00 N ATOM 514 CA CYS A 30 -6.162 4.059 -0.675 1.00 0.00 C ATOM 515 C CYS A 30 -6.601 4.402 -2.102 1.00 0.00 C ATOM 516 O CYS A 30 -5.982 3.990 -3.084 1.00 0.00 O ATOM 517 CB CYS A 30 -5.026 3.037 -0.679 1.00 0.00 C ATOM 518 SG CYS A 30 -3.473 3.654 0.055 1.00 0.00 S ATOM 0 H CYS A 30 -7.333 2.525 0.119 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.802 4.976 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.347 2.150 -0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.833 2.727 -1.706 1.00 0.00 H new ATOM 523 N GLY A 31 -7.660 5.187 -2.194 1.00 0.00 N ATOM 524 CA GLY A 31 -8.185 5.610 -3.473 1.00 0.00 C ATOM 525 C GLY A 31 -9.383 6.512 -3.287 1.00 0.00 C ATOM 526 O GLY A 31 -9.447 7.606 -3.849 1.00 0.00 O ATOM 0 H GLY A 31 -8.174 5.545 -1.389 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.412 6.135 -4.033 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.468 4.738 -4.062 1.00 0.00 H new ATOM 530 N TRP A 32 -10.275 6.091 -2.405 1.00 0.00 N ATOM 531 CA TRP A 32 -11.418 6.881 -2.016 1.00 0.00 C ATOM 532 C TRP A 32 -11.073 7.666 -0.751 1.00 0.00 C ATOM 533 O TRP A 32 -10.769 8.856 -0.829 1.00 0.00 O ATOM 534 CB TRP A 32 -12.612 5.960 -1.801 1.00 0.00 C ATOM 535 CG TRP A 32 -13.701 6.625 -1.056 1.00 0.00 C ATOM 536 CD1 TRP A 32 -14.050 6.399 0.233 1.00 0.00 C ATOM 537 CD2 TRP A 32 -14.553 7.654 -1.545 1.00 0.00 C ATOM 538 NE1 TRP A 32 -15.069 7.237 0.592 1.00 0.00 N ATOM 539 CE2 TRP A 32 -15.402 8.014 -0.494 1.00 0.00 C ATOM 540 CE3 TRP A 32 -14.681 8.305 -2.776 1.00 0.00 C ATOM 541 CZ2 TRP A 32 -16.360 9.002 -0.630 1.00 0.00 C ATOM 542 CZ3 TRP A 32 -15.641 9.287 -2.910 1.00 0.00 C ATOM 543 CH2 TRP A 32 -16.471 9.627 -1.840 1.00 0.00 C ATOM 0 H TRP A 32 -10.221 5.185 -1.939 1.00 0.00 H new ATOM 0 HA TRP A 32 -11.680 7.594 -2.797 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -12.988 5.623 -2.767 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -12.291 5.072 -1.257 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -13.592 5.666 0.881 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -15.509 7.279 1.511 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -14.041 8.044 -3.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -17.002 9.272 0.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -15.752 9.799 -3.854 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -17.215 10.399 -1.971 1.00 0.00 H new ATOM 554 N PHE A 33 -11.012 6.961 0.385 1.00 0.00 N ATOM 555 CA PHE A 33 -10.616 7.548 1.662 1.00 0.00 C ATOM 556 C PHE A 33 -10.799 6.530 2.779 1.00 0.00 C ATOM 557 O PHE A 33 -11.455 5.495 2.533 1.00 0.00 O ATOM 558 CB PHE A 33 -11.426 8.810 1.984 1.00 0.00 C ATOM 559 CG PHE A 33 -10.573 10.038 2.153 1.00 0.00 C ATOM 560 CD1 PHE A 33 -9.209 9.988 1.908 1.00 0.00 C ATOM 561 CD2 PHE A 33 -11.135 11.238 2.551 1.00 0.00 C ATOM 562 CE1 PHE A 33 -8.423 11.113 2.058 1.00 0.00 C ATOM 563 CE2 PHE A 33 -10.353 12.368 2.700 1.00 0.00 C ATOM 564 CZ PHE A 33 -8.996 12.305 2.454 1.00 0.00 C ATOM 565 OXT PHE A 33 -10.302 6.768 3.899 1.00 0.00 O ATOM 0 H PHE A 33 -11.237 5.968 0.440 1.00 0.00 H new ATOM 0 HA PHE A 33 -9.566 7.831 1.583 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.147 8.984 1.185 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.996 8.644 2.898 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -8.756 9.058 1.596 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -12.196 11.292 2.747 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -7.362 11.061 1.866 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -10.803 13.300 3.009 1.00 0.00 H new ATOM 0 HZ PHE A 33 -8.384 13.187 2.571 1.00 0.00 H new TER 575 PHE A 33 HETATM 576 ZN ZN A 34 -2.191 1.818 0.614 1.00 0.00 ZN