USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 167 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 Set 1.1: A 11 THR OG1 : rot -121:sc= 0.478 USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0.458 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -24:sc= 0.746 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.041 2.697 -4.726 1.00 0.00 N ATOM 19 CA CYS A 2 -6.991 3.164 -3.829 1.00 0.00 C ATOM 20 C CYS A 2 -7.146 2.543 -2.453 1.00 0.00 C ATOM 21 O CYS A 2 -7.896 3.013 -1.598 1.00 0.00 O ATOM 22 CB CYS A 2 -6.978 4.708 -3.784 1.00 0.00 C ATOM 23 SG CYS A 2 -7.222 5.499 -2.146 1.00 0.00 S ATOM 0 HA CYS A 2 -6.022 2.843 -4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.024 5.050 -4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.756 5.072 -4.455 1.00 0.00 H new ATOM 28 N ARG A 3 -6.427 1.455 -2.261 1.00 0.00 N ATOM 29 CA ARG A 3 -6.450 0.740 -1.010 1.00 0.00 C ATOM 30 C ARG A 3 -5.603 1.455 0.020 1.00 0.00 C ATOM 31 O ARG A 3 -4.374 1.368 0.012 1.00 0.00 O ATOM 32 CB ARG A 3 -5.953 -0.695 -1.212 1.00 0.00 C ATOM 33 CG ARG A 3 -7.055 -1.755 -1.294 1.00 0.00 C ATOM 34 CD ARG A 3 -8.443 -1.170 -1.063 1.00 0.00 C ATOM 35 NE ARG A 3 -9.499 -2.164 -1.245 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.184 -2.728 -0.249 1.00 0.00 C ATOM 37 NH1 ARG A 3 -9.927 -2.412 1.016 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.128 -3.616 -0.519 1.00 0.00 N ATOM 0 H ARG A 3 -5.814 1.047 -2.967 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.477 0.703 -0.646 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.363 -0.734 -2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.284 -0.951 -0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.024 -2.233 -2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.864 -2.532 -0.554 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.500 -0.763 -0.054 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.605 -0.340 -1.751 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.728 -2.446 -2.198 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.199 -1.731 1.234 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.458 -2.850 1.769 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.330 -3.867 -1.487 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.653 -4.049 0.241 1.00 0.00 H new ATOM 52 N TYR A 4 -6.280 2.164 0.905 1.00 0.00 N ATOM 53 CA TYR A 4 -5.612 2.905 1.959 1.00 0.00 C ATOM 54 C TYR A 4 -4.733 1.965 2.774 1.00 0.00 C ATOM 55 O TYR A 4 -4.319 0.911 2.293 1.00 0.00 O ATOM 56 CB TYR A 4 -6.641 3.579 2.870 1.00 0.00 C ATOM 57 CG TYR A 4 -6.170 4.893 3.450 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.638 5.884 2.634 1.00 0.00 C ATOM 59 CD2 TYR A 4 -6.255 5.141 4.814 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.204 7.085 3.162 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.824 6.341 5.348 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.300 7.310 4.518 1.00 0.00 C ATOM 63 OH TYR A 4 -4.868 8.505 5.047 1.00 0.00 O ATOM 0 H TYR A 4 -7.297 2.242 0.914 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.989 3.676 1.506 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.557 3.749 2.305 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.891 2.901 3.686 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.563 5.713 1.570 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.664 4.385 5.467 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.791 7.844 2.514 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.897 6.519 6.411 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.007 8.503 6.017 1.00 0.00 H new ATOM 73 N LEU A 5 -4.460 2.350 4.009 1.00 0.00 N ATOM 74 CA LEU A 5 -3.636 1.535 4.901 1.00 0.00 C ATOM 75 C LEU A 5 -4.407 0.315 5.396 1.00 0.00 C ATOM 76 O LEU A 5 -5.471 0.442 6.001 1.00 0.00 O ATOM 77 CB LEU A 5 -3.151 2.366 6.089 1.00 0.00 C ATOM 78 CG LEU A 5 -2.022 1.731 6.904 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.672 2.023 6.267 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.055 2.236 8.339 1.00 0.00 C ATOM 0 H LEU A 5 -4.794 3.221 4.422 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.771 1.188 4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.813 3.335 5.722 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.996 2.553 6.751 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.169 0.651 6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.118 1.563 6.861 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.650 1.615 5.257 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.514 3.101 6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.246 1.775 8.906 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.932 3.319 8.346 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.011 1.976 8.794 1.00 0.00 H new ATOM 92 N PHE A 6 -3.855 -0.866 5.137 1.00 0.00 N ATOM 93 CA PHE A 6 -4.480 -2.116 5.554 1.00 0.00 C ATOM 94 C PHE A 6 -5.537 -2.564 4.550 1.00 0.00 C ATOM 95 O PHE A 6 -6.439 -3.331 4.887 1.00 0.00 O ATOM 96 CB PHE A 6 -5.110 -1.957 6.940 1.00 0.00 C ATOM 97 CG PHE A 6 -4.777 -3.079 7.881 1.00 0.00 C ATOM 98 CD1 PHE A 6 -5.293 -4.348 7.678 1.00 0.00 C ATOM 99 CD2 PHE A 6 -3.945 -2.863 8.968 1.00 0.00 C ATOM 100 CE1 PHE A 6 -4.988 -5.382 8.544 1.00 0.00 C ATOM 101 CE2 PHE A 6 -3.637 -3.892 9.837 1.00 0.00 C ATOM 102 CZ PHE A 6 -4.159 -5.153 9.625 1.00 0.00 C ATOM 0 H PHE A 6 -2.973 -0.984 4.638 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.705 -2.881 5.598 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.776 -1.016 7.377 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.193 -1.892 6.833 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.941 -4.532 6.834 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.533 -1.879 9.138 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.397 -6.367 8.375 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.989 -3.710 10.681 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.919 -5.959 10.303 1.00 0.00 H new ATOM 112 N GLY A 7 -5.417 -2.086 3.317 1.00 0.00 N ATOM 113 CA GLY A 7 -6.369 -2.452 2.286 1.00 0.00 C ATOM 114 C GLY A 7 -5.819 -3.496 1.332 1.00 0.00 C ATOM 115 O GLY A 7 -4.685 -3.386 0.867 1.00 0.00 O ATOM 0 H GLY A 7 -4.678 -1.452 3.013 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.277 -2.834 2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.650 -1.562 1.723 1.00 0.00 H new ATOM 119 N GLY A 8 -6.626 -4.510 1.039 1.00 0.00 N ATOM 120 CA GLY A 8 -6.195 -5.560 0.134 1.00 0.00 C ATOM 121 C GLY A 8 -5.829 -5.025 -1.235 1.00 0.00 C ATOM 122 O GLY A 8 -6.623 -4.329 -1.870 1.00 0.00 O ATOM 0 H GLY A 8 -7.569 -4.624 1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.335 -6.075 0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.991 -6.298 0.032 1.00 0.00 H new ATOM 126 N CYS A 9 -4.624 -5.347 -1.694 1.00 0.00 N ATOM 127 CA CYS A 9 -4.158 -4.888 -2.997 1.00 0.00 C ATOM 128 C CYS A 9 -3.649 -6.052 -3.842 1.00 0.00 C ATOM 129 O CYS A 9 -2.962 -6.944 -3.341 1.00 0.00 O ATOM 130 CB CYS A 9 -3.049 -3.845 -2.832 1.00 0.00 C ATOM 131 SG CYS A 9 -1.834 -4.236 -1.531 1.00 0.00 S ATOM 0 H CYS A 9 -3.954 -5.923 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.005 -4.433 -3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.524 -3.737 -3.781 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.505 -2.880 -2.608 1.00 0.00 H new ATOM 136 N LYS A 10 -3.975 -6.026 -5.130 1.00 0.00 N ATOM 137 CA LYS A 10 -3.537 -7.069 -6.051 1.00 0.00 C ATOM 138 C LYS A 10 -2.093 -6.823 -6.452 1.00 0.00 C ATOM 139 O LYS A 10 -1.363 -7.742 -6.822 1.00 0.00 O ATOM 140 CB LYS A 10 -4.429 -7.100 -7.292 1.00 0.00 C ATOM 141 CG LYS A 10 -5.592 -8.071 -7.185 1.00 0.00 C ATOM 142 CD LYS A 10 -5.650 -9.002 -8.385 1.00 0.00 C ATOM 143 CE LYS A 10 -4.784 -10.233 -8.174 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.368 -11.439 -8.823 1.00 0.00 N ATOM 0 H LYS A 10 -4.541 -5.294 -5.560 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.613 -8.034 -5.550 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.819 -6.098 -7.473 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.823 -7.367 -8.158 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.495 -8.658 -6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.526 -7.515 -7.109 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.682 -9.307 -8.561 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.318 -8.470 -9.277 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.788 -10.050 -8.577 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.667 -10.416 -7.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.748 -12.257 -8.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.308 -11.629 -8.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.456 -11.274 -9.846 1.00 0.00 H new ATOM 158 N THR A 11 -1.694 -5.566 -6.355 1.00 0.00 N ATOM 159 CA THR A 11 -0.338 -5.149 -6.680 1.00 0.00 C ATOM 160 C THR A 11 -0.047 -3.811 -6.027 1.00 0.00 C ATOM 161 O THR A 11 -0.870 -3.284 -5.278 1.00 0.00 O ATOM 162 CB THR A 11 -0.134 -5.034 -8.193 1.00 0.00 C ATOM 163 OG1 THR A 11 0.275 -3.726 -8.552 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.373 -5.354 -8.995 1.00 0.00 C ATOM 0 H THR A 11 -2.300 -4.805 -6.049 1.00 0.00 H new ATOM 0 HA THR A 11 0.348 -5.907 -6.302 1.00 0.00 H new ATOM 0 HB THR A 11 0.635 -5.770 -8.429 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.373 -3.341 -9.178 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.155 -5.252 -10.058 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.688 -6.376 -8.786 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.172 -4.665 -8.721 1.00 0.00 H new ATOM 172 N THR A 12 1.114 -3.254 -6.328 1.00 0.00 N ATOM 173 CA THR A 12 1.490 -1.964 -5.777 1.00 0.00 C ATOM 174 C THR A 12 0.644 -0.861 -6.402 1.00 0.00 C ATOM 175 O THR A 12 0.414 0.185 -5.795 1.00 0.00 O ATOM 176 CB THR A 12 2.969 -1.689 -6.018 1.00 0.00 C ATOM 177 OG1 THR A 12 3.771 -2.385 -5.080 1.00 0.00 O ATOM 178 CG2 THR A 12 3.311 -0.223 -5.920 1.00 0.00 C ATOM 0 H THR A 12 1.808 -3.672 -6.947 1.00 0.00 H new ATOM 0 HA THR A 12 1.312 -1.982 -4.702 1.00 0.00 H new ATOM 0 HB THR A 12 3.173 -2.033 -7.032 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.247 -2.565 -4.272 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.377 -0.085 -6.100 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.742 0.334 -6.665 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.061 0.143 -4.924 1.00 0.00 H new ATOM 186 N SER A 13 0.189 -1.109 -7.625 1.00 0.00 N ATOM 187 CA SER A 13 -0.629 -0.151 -8.351 1.00 0.00 C ATOM 188 C SER A 13 -2.103 -0.284 -7.979 1.00 0.00 C ATOM 189 O SER A 13 -2.981 0.155 -8.720 1.00 0.00 O ATOM 190 CB SER A 13 -0.455 -0.346 -9.858 1.00 0.00 C ATOM 191 OG SER A 13 -0.753 -1.677 -10.239 1.00 0.00 O ATOM 0 H SER A 13 0.376 -1.972 -8.135 1.00 0.00 H new ATOM 0 HA SER A 13 -0.297 0.850 -8.074 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.107 0.343 -10.394 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.569 -0.104 -10.143 1.00 0.00 H new ATOM 0 HG SER A 13 -0.635 -1.774 -11.207 1.00 0.00 H new ATOM 197 N ASP A 14 -2.369 -0.894 -6.829 1.00 0.00 N ATOM 198 CA ASP A 14 -3.736 -1.084 -6.368 1.00 0.00 C ATOM 199 C ASP A 14 -3.987 -0.329 -5.065 1.00 0.00 C ATOM 200 O ASP A 14 -5.013 -0.526 -4.414 1.00 0.00 O ATOM 201 CB ASP A 14 -4.024 -2.575 -6.168 1.00 0.00 C ATOM 202 CG ASP A 14 -4.571 -3.232 -7.420 1.00 0.00 C ATOM 203 OD1 ASP A 14 -3.981 -3.031 -8.503 1.00 0.00 O ATOM 204 OD2 ASP A 14 -5.590 -3.947 -7.318 1.00 0.00 O ATOM 0 H ASP A 14 -1.656 -1.264 -6.201 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.406 -0.686 -7.130 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.107 -3.082 -5.866 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.739 -2.698 -5.355 1.00 0.00 H new ATOM 209 N CYS A 15 -3.045 0.530 -4.681 1.00 0.00 N ATOM 210 CA CYS A 15 -3.180 1.296 -3.450 1.00 0.00 C ATOM 211 C CYS A 15 -3.213 2.794 -3.713 1.00 0.00 C ATOM 212 O CYS A 15 -2.894 3.264 -4.806 1.00 0.00 O ATOM 213 CB CYS A 15 -2.038 0.968 -2.488 1.00 0.00 C ATOM 214 SG CYS A 15 -1.707 -0.814 -2.316 1.00 0.00 S ATOM 0 H CYS A 15 -2.187 0.710 -5.202 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.130 1.012 -2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.131 1.464 -2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.273 1.380 -1.507 1.00 0.00 H new ATOM 219 N CYS A 16 -3.618 3.530 -2.689 1.00 0.00 N ATOM 220 CA CYS A 16 -3.723 4.975 -2.756 1.00 0.00 C ATOM 221 C CYS A 16 -2.412 5.639 -3.148 1.00 0.00 C ATOM 222 O CYS A 16 -1.690 5.150 -4.017 1.00 0.00 O ATOM 223 CB CYS A 16 -4.262 5.503 -1.429 1.00 0.00 C ATOM 224 SG CYS A 16 -5.810 4.692 -0.921 1.00 0.00 S ATOM 0 H CYS A 16 -3.884 3.138 -1.786 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.424 5.233 -3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.510 5.358 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.430 6.577 -1.512 1.00 0.00 H new ATOM 229 N LYS A 17 -2.135 6.774 -2.537 1.00 0.00 N ATOM 230 CA LYS A 17 -0.938 7.541 -2.854 1.00 0.00 C ATOM 231 C LYS A 17 0.229 7.171 -1.962 1.00 0.00 C ATOM 232 O LYS A 17 1.187 6.531 -2.396 1.00 0.00 O ATOM 233 CB LYS A 17 -1.225 9.038 -2.726 1.00 0.00 C ATOM 234 CG LYS A 17 -1.842 9.654 -3.971 1.00 0.00 C ATOM 235 CD LYS A 17 -1.401 11.096 -4.154 1.00 0.00 C ATOM 236 CE LYS A 17 0.105 11.198 -4.340 1.00 0.00 C ATOM 237 NZ LYS A 17 0.690 12.316 -3.553 1.00 0.00 N ATOM 0 H LYS A 17 -2.723 7.190 -1.815 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.662 7.301 -3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.896 9.199 -1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.295 9.558 -2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.557 9.071 -4.847 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.929 9.611 -3.900 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.906 11.525 -5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.702 11.683 -3.286 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.572 10.260 -4.039 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.331 11.342 -5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.718 12.350 -3.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.264 13.215 -3.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.498 12.167 -2.542 1.00 0.00 H new ATOM 251 N HIS A 18 0.151 7.612 -0.719 1.00 0.00 N ATOM 252 CA HIS A 18 1.205 7.372 0.245 1.00 0.00 C ATOM 253 C HIS A 18 1.400 5.889 0.526 1.00 0.00 C ATOM 254 O HIS A 18 2.352 5.497 1.201 1.00 0.00 O ATOM 255 CB HIS A 18 0.902 8.111 1.545 1.00 0.00 C ATOM 256 CG HIS A 18 0.822 9.596 1.378 1.00 0.00 C ATOM 257 ND1 HIS A 18 -0.335 10.318 1.588 1.00 0.00 N ATOM 258 CD2 HIS A 18 1.766 10.499 1.017 1.00 0.00 C ATOM 259 CE1 HIS A 18 -0.099 11.599 1.361 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.166 11.734 1.015 1.00 0.00 N ATOM 0 H HIS A 18 -0.640 8.143 -0.353 1.00 0.00 H new ATOM 0 HA HIS A 18 2.132 7.749 -0.186 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.042 7.747 1.950 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.675 7.876 2.277 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.797 10.287 0.776 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.820 12.399 1.445 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.625 12.615 0.783 1.00 0.00 H new ATOM 269 N LEU A 19 0.487 5.074 0.027 1.00 0.00 N ATOM 270 CA LEU A 19 0.556 3.637 0.250 1.00 0.00 C ATOM 271 C LEU A 19 1.181 2.894 -0.922 1.00 0.00 C ATOM 272 O LEU A 19 1.276 3.413 -2.035 1.00 0.00 O ATOM 273 CB LEU A 19 -0.841 3.091 0.524 1.00 0.00 C ATOM 274 CG LEU A 19 -1.406 3.482 1.884 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.760 4.150 1.733 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.499 2.267 2.786 1.00 0.00 C ATOM 0 H LEU A 19 -0.309 5.379 -0.533 1.00 0.00 H new ATOM 0 HA LEU A 19 1.199 3.473 1.115 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.517 3.446 -0.254 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.815 2.004 0.452 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.728 4.200 2.346 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.144 4.420 2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.657 5.048 1.124 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.453 3.462 1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.904 2.562 3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.154 1.524 2.330 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.506 1.839 2.924 1.00 0.00 H new ATOM 288 N GLY A 20 1.602 1.662 -0.649 1.00 0.00 N ATOM 289 CA GLY A 20 2.214 0.826 -1.661 1.00 0.00 C ATOM 290 C GLY A 20 2.124 -0.645 -1.302 1.00 0.00 C ATOM 291 O GLY A 20 2.434 -1.033 -0.174 1.00 0.00 O ATOM 0 H GLY A 20 1.527 1.225 0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.724 0.997 -2.620 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.260 1.108 -1.782 1.00 0.00 H new ATOM 295 N CYS A 21 1.695 -1.464 -2.256 1.00 0.00 N ATOM 296 CA CYS A 21 1.560 -2.894 -2.025 1.00 0.00 C ATOM 297 C CYS A 21 2.928 -3.566 -1.999 1.00 0.00 C ATOM 298 O CYS A 21 3.671 -3.523 -2.981 1.00 0.00 O ATOM 299 CB CYS A 21 0.672 -3.526 -3.101 1.00 0.00 C ATOM 300 SG CYS A 21 -0.248 -4.999 -2.546 1.00 0.00 S ATOM 0 H CYS A 21 1.436 -1.161 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 21 1.088 -3.043 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.040 -2.779 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.294 -3.800 -3.953 1.00 0.00 H new ATOM 405 N TYR A 27 -1.845 -6.393 1.927 1.00 0.00 N ATOM 406 CA TYR A 27 -2.438 -5.070 2.083 1.00 0.00 C ATOM 407 C TYR A 27 -1.495 -3.982 1.587 1.00 0.00 C ATOM 408 O TYR A 27 -0.482 -4.264 0.949 1.00 0.00 O ATOM 409 CB TYR A 27 -2.797 -4.820 3.550 1.00 0.00 C ATOM 410 CG TYR A 27 -1.647 -5.049 4.504 1.00 0.00 C ATOM 411 CD1 TYR A 27 -1.285 -6.334 4.891 1.00 0.00 C ATOM 412 CD2 TYR A 27 -0.922 -3.981 5.017 1.00 0.00 C ATOM 413 CE1 TYR A 27 -0.234 -6.548 5.761 1.00 0.00 C ATOM 414 CE2 TYR A 27 0.131 -4.186 5.888 1.00 0.00 C ATOM 415 CZ TYR A 27 0.471 -5.471 6.257 1.00 0.00 C ATOM 416 OH TYR A 27 1.519 -5.679 7.125 1.00 0.00 O ATOM 0 HA TYR A 27 -3.346 -5.036 1.480 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.149 -3.794 3.659 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.624 -5.473 3.829 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.835 -7.179 4.505 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.186 -2.974 4.730 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.034 -7.553 6.051 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.685 -3.345 6.278 1.00 0.00 H new ATOM 0 HH TYR A 27 1.909 -4.817 7.379 1.00 0.00 H new ATOM 426 N CYS A 28 -1.842 -2.736 1.886 1.00 0.00 N ATOM 427 CA CYS A 28 -1.036 -1.595 1.472 1.00 0.00 C ATOM 428 C CYS A 28 -0.404 -0.909 2.678 1.00 0.00 C ATOM 429 O CYS A 28 -1.083 -0.611 3.662 1.00 0.00 O ATOM 430 CB CYS A 28 -1.900 -0.600 0.697 1.00 0.00 C ATOM 431 SG CYS A 28 -2.806 -1.342 -0.696 1.00 0.00 S ATOM 0 H CYS A 28 -2.679 -2.490 2.415 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.236 -1.956 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.615 -0.144 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.265 0.201 0.319 1.00 0.00 H new ATOM 436 N ALA A 29 0.899 -0.663 2.597 1.00 0.00 N ATOM 437 CA ALA A 29 1.617 -0.013 3.684 1.00 0.00 C ATOM 438 C ALA A 29 2.264 1.285 3.216 1.00 0.00 C ATOM 439 O ALA A 29 2.736 1.383 2.084 1.00 0.00 O ATOM 440 CB ALA A 29 2.667 -0.950 4.258 1.00 0.00 C ATOM 0 H ALA A 29 1.477 -0.904 1.792 1.00 0.00 H new ATOM 0 HA ALA A 29 0.898 0.231 4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.196 -0.450 5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.183 -1.849 4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.376 -1.224 3.477 1.00 0.00 H new ATOM 446 N TRP A 30 2.283 2.277 4.097 1.00 0.00 N ATOM 447 CA TRP A 30 2.871 3.570 3.777 1.00 0.00 C ATOM 448 C TRP A 30 4.147 3.400 2.961 1.00 0.00 C ATOM 449 O TRP A 30 4.829 2.381 3.064 1.00 0.00 O ATOM 450 CB TRP A 30 3.178 4.347 5.057 1.00 0.00 C ATOM 451 CG TRP A 30 1.966 4.648 5.882 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.747 4.283 7.178 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.806 5.378 5.468 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.521 4.741 7.597 1.00 0.00 N ATOM 455 CE2 TRP A 30 -0.076 5.416 6.565 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.426 6.004 4.277 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.311 6.056 6.505 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.800 6.638 4.219 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.656 6.659 5.327 1.00 0.00 C ATOM 0 H TRP A 30 1.898 2.210 5.039 1.00 0.00 H new ATOM 0 HA TRP A 30 2.149 4.130 3.183 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.884 3.774 5.659 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.670 5.284 4.794 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.437 3.717 7.786 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.121 4.601 8.525 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.080 5.992 3.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.973 6.076 7.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.103 7.125 3.304 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.609 7.162 5.250 1.00 0.00 H new