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 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 11 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 12 THR OG1 : rot -30:sc= 0.045 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.148 X(o=-0.15,f=-0.58) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.228 2.832 -4.486 1.00 0.00 N ATOM 19 CA CYS A 2 -7.078 3.186 -3.659 1.00 0.00 C ATOM 20 C CYS A 2 -7.158 2.509 -2.300 1.00 0.00 C ATOM 21 O CYS A 2 -7.832 2.963 -1.377 1.00 0.00 O ATOM 22 CB CYS A 2 -6.971 4.723 -3.550 1.00 0.00 C ATOM 23 SG CYS A 2 -7.143 5.454 -1.877 1.00 0.00 S ATOM 0 HA CYS A 2 -6.165 2.822 -4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.004 5.025 -3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.735 5.162 -4.191 1.00 0.00 H new ATOM 28 N ARG A 3 -6.462 1.391 -2.203 1.00 0.00 N ATOM 29 CA ARG A 3 -6.426 0.627 -0.981 1.00 0.00 C ATOM 30 C ARG A 3 -5.519 1.299 0.021 1.00 0.00 C ATOM 31 O ARG A 3 -4.305 1.094 0.037 1.00 0.00 O ATOM 32 CB ARG A 3 -5.977 -0.810 -1.259 1.00 0.00 C ATOM 33 CG ARG A 3 -7.122 -1.798 -1.485 1.00 0.00 C ATOM 34 CD ARG A 3 -8.474 -1.213 -1.095 1.00 0.00 C ATOM 35 NE ARG A 3 -9.578 -2.113 -1.411 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.837 -1.712 -1.544 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.153 -0.438 -1.359 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.784 -2.587 -1.858 1.00 0.00 N ATOM 0 H ARG A 3 -5.912 0.994 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.430 0.585 -0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.333 -0.813 -2.138 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.374 -1.158 -0.420 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.144 -2.091 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.939 -2.702 -0.905 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.479 -0.996 -0.027 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.621 -0.265 -1.613 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.372 -3.104 -1.537 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.428 0.237 -1.114 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.121 -0.132 -1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.545 -3.569 -1.997 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.751 -2.278 -1.960 1.00 0.00 H new ATOM 52 N TYR A 4 -6.142 2.106 0.855 1.00 0.00 N ATOM 53 CA TYR A 4 -5.434 2.839 1.885 1.00 0.00 C ATOM 54 C TYR A 4 -4.706 1.866 2.802 1.00 0.00 C ATOM 55 O TYR A 4 -4.494 0.707 2.447 1.00 0.00 O ATOM 56 CB TYR A 4 -6.416 3.687 2.693 1.00 0.00 C ATOM 57 CG TYR A 4 -6.175 5.175 2.565 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.043 5.763 3.114 1.00 0.00 C ATOM 59 CD2 TYR A 4 -7.080 5.989 1.895 1.00 0.00 C ATOM 60 CE1 TYR A 4 -4.819 7.122 2.998 1.00 0.00 C ATOM 61 CE2 TYR A 4 -6.862 7.347 1.773 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.730 7.908 2.327 1.00 0.00 C ATOM 63 OH TYR A 4 -5.508 9.261 2.208 1.00 0.00 O ATOM 0 H TYR A 4 -7.148 2.272 0.839 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.704 3.499 1.415 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.432 3.462 2.367 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.348 3.405 3.744 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.327 5.149 3.640 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.968 5.553 1.463 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.935 7.565 3.431 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.573 7.966 1.247 1.00 0.00 H new ATOM 0 HH TYR A 4 -6.244 9.670 1.706 1.00 0.00 H new ATOM 73 N LEU A 5 -4.333 2.335 3.982 1.00 0.00 N ATOM 74 CA LEU A 5 -3.637 1.490 4.951 1.00 0.00 C ATOM 75 C LEU A 5 -4.438 0.224 5.243 1.00 0.00 C ATOM 76 O LEU A 5 -5.607 0.292 5.623 1.00 0.00 O ATOM 77 CB LEU A 5 -3.388 2.258 6.251 1.00 0.00 C ATOM 78 CG LEU A 5 -1.924 2.341 6.681 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.292 3.624 6.166 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.806 2.261 8.196 1.00 0.00 C ATOM 0 H LEU A 5 -4.498 3.292 4.295 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.678 1.204 4.519 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.776 3.270 6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.960 1.786 7.050 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.390 1.494 6.250 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.249 3.668 6.481 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.343 3.643 5.077 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.829 4.482 6.570 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.756 2.322 8.483 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.354 3.088 8.648 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.223 1.316 8.544 1.00 0.00 H new ATOM 92 N PHE A 6 -3.798 -0.928 5.064 1.00 0.00 N ATOM 93 CA PHE A 6 -4.447 -2.211 5.310 1.00 0.00 C ATOM 94 C PHE A 6 -5.533 -2.490 4.278 1.00 0.00 C ATOM 95 O PHE A 6 -6.547 -3.119 4.585 1.00 0.00 O ATOM 96 CB PHE A 6 -5.049 -2.243 6.715 1.00 0.00 C ATOM 97 CG PHE A 6 -4.630 -3.442 7.519 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.308 -3.609 7.898 1.00 0.00 C ATOM 99 CD2 PHE A 6 -5.558 -4.400 7.894 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.919 -4.711 8.636 1.00 0.00 C ATOM 101 CE2 PHE A 6 -5.175 -5.503 8.633 1.00 0.00 C ATOM 102 CZ PHE A 6 -3.854 -5.659 9.004 1.00 0.00 C ATOM 0 H PHE A 6 -2.830 -0.999 4.749 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.687 -2.987 5.226 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.757 -1.338 7.248 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.136 -2.230 6.636 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.573 -2.870 7.614 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.592 -4.283 7.606 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.885 -4.831 8.925 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.908 -6.242 8.920 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.552 -6.521 9.581 1.00 0.00 H new ATOM 112 N GLY A 7 -5.320 -2.021 3.054 1.00 0.00 N ATOM 113 CA GLY A 7 -6.292 -2.236 2.000 1.00 0.00 C ATOM 114 C GLY A 7 -5.895 -3.365 1.068 1.00 0.00 C ATOM 115 O GLY A 7 -4.802 -3.354 0.502 1.00 0.00 O ATOM 0 H GLY A 7 -4.492 -1.496 2.773 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.262 -2.459 2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.409 -1.318 1.425 1.00 0.00 H new ATOM 119 N GLY A 8 -6.784 -4.340 0.906 1.00 0.00 N ATOM 120 CA GLY A 8 -6.502 -5.465 0.032 1.00 0.00 C ATOM 121 C GLY A 8 -6.045 -5.024 -1.344 1.00 0.00 C ATOM 122 O GLY A 8 -6.826 -4.465 -2.114 1.00 0.00 O ATOM 0 H GLY A 8 -7.695 -4.371 1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.732 -6.090 0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.396 -6.080 -0.065 1.00 0.00 H new ATOM 126 N CYS A 9 -4.776 -5.268 -1.652 1.00 0.00 N ATOM 127 CA CYS A 9 -4.218 -4.883 -2.942 1.00 0.00 C ATOM 128 C CYS A 9 -3.603 -6.075 -3.666 1.00 0.00 C ATOM 129 O CYS A 9 -2.932 -6.907 -3.057 1.00 0.00 O ATOM 130 CB CYS A 9 -3.161 -3.792 -2.757 1.00 0.00 C ATOM 131 SG CYS A 9 -1.851 -4.219 -1.565 1.00 0.00 S ATOM 0 H CYS A 9 -4.116 -5.730 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.036 -4.500 -3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.703 -3.578 -3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.653 -2.877 -2.427 1.00 0.00 H new ATOM 136 N LYS A 10 -3.825 -6.139 -4.976 1.00 0.00 N ATOM 137 CA LYS A 10 -3.278 -7.216 -5.792 1.00 0.00 C ATOM 138 C LYS A 10 -1.898 -6.829 -6.300 1.00 0.00 C ATOM 139 O LYS A 10 -1.063 -7.681 -6.604 1.00 0.00 O ATOM 140 CB LYS A 10 -4.208 -7.527 -6.966 1.00 0.00 C ATOM 141 CG LYS A 10 -4.271 -9.005 -7.315 1.00 0.00 C ATOM 142 CD LYS A 10 -3.664 -9.285 -8.680 1.00 0.00 C ATOM 143 CE LYS A 10 -4.471 -10.319 -9.445 1.00 0.00 C ATOM 144 NZ LYS A 10 -3.598 -11.313 -10.126 1.00 0.00 N ATOM 0 H LYS A 10 -4.380 -5.458 -5.494 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.192 -8.112 -5.177 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.212 -7.175 -6.727 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.874 -6.969 -7.841 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.742 -9.581 -6.556 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.309 -9.338 -7.303 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.617 -8.360 -9.255 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.640 -9.638 -8.559 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.142 -10.836 -8.759 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.095 -9.817 -10.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.188 -12.001 -10.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.975 -10.824 -10.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.020 -11.810 -9.418 1.00 0.00 H new ATOM 158 N THR A 11 -1.669 -5.525 -6.365 1.00 0.00 N ATOM 159 CA THR A 11 -0.395 -4.977 -6.807 1.00 0.00 C ATOM 160 C THR A 11 -0.120 -3.666 -6.109 1.00 0.00 C ATOM 161 O THR A 11 -0.926 -3.191 -5.313 1.00 0.00 O ATOM 162 CB THR A 11 -0.372 -4.751 -8.320 1.00 0.00 C ATOM 163 OG1 THR A 11 0.098 -3.450 -8.633 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.725 -4.903 -8.973 1.00 0.00 C ATOM 0 H THR A 11 -2.360 -4.818 -6.113 1.00 0.00 H new ATOM 0 HA THR A 11 0.376 -5.704 -6.553 1.00 0.00 H new ATOM 0 HB THR A 11 0.295 -5.521 -8.707 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.105 -3.330 -9.606 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.633 -4.729 -10.045 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.101 -5.911 -8.800 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.419 -4.179 -8.546 1.00 0.00 H new ATOM 172 N THR A 12 1.019 -3.081 -6.434 1.00 0.00 N ATOM 173 CA THR A 12 1.408 -1.809 -5.849 1.00 0.00 C ATOM 174 C THR A 12 0.504 -0.688 -6.348 1.00 0.00 C ATOM 175 O THR A 12 0.220 0.263 -5.623 1.00 0.00 O ATOM 176 CB THR A 12 2.859 -1.485 -6.183 1.00 0.00 C ATOM 177 OG1 THR A 12 3.744 -2.296 -5.431 1.00 0.00 O ATOM 178 CG2 THR A 12 3.208 -0.043 -5.908 1.00 0.00 C ATOM 0 H THR A 12 1.690 -3.465 -7.099 1.00 0.00 H new ATOM 0 HA THR A 12 1.304 -1.892 -4.767 1.00 0.00 H new ATOM 0 HB THR A 12 2.969 -1.680 -7.250 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.333 -2.517 -4.569 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.253 0.134 -6.163 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.573 0.606 -6.510 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.051 0.174 -4.851 1.00 0.00 H new ATOM 186 N SER A 13 0.057 -0.809 -7.594 1.00 0.00 N ATOM 187 CA SER A 13 -0.813 0.188 -8.193 1.00 0.00 C ATOM 188 C SER A 13 -2.255 0.002 -7.734 1.00 0.00 C ATOM 189 O SER A 13 -3.162 0.687 -8.210 1.00 0.00 O ATOM 190 CB SER A 13 -0.737 0.115 -9.719 1.00 0.00 C ATOM 191 OG SER A 13 -1.004 1.378 -10.303 1.00 0.00 O ATOM 0 H SER A 13 0.286 -1.591 -8.207 1.00 0.00 H new ATOM 0 HA SER A 13 -0.472 1.171 -7.867 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.253 -0.227 -10.021 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.454 -0.619 -10.087 1.00 0.00 H new ATOM 0 HG SER A 13 -0.948 1.306 -11.279 1.00 0.00 H new ATOM 197 N ASP A 14 -2.461 -0.930 -6.810 1.00 0.00 N ATOM 198 CA ASP A 14 -3.793 -1.210 -6.291 1.00 0.00 C ATOM 199 C ASP A 14 -4.046 -0.456 -4.989 1.00 0.00 C ATOM 200 O ASP A 14 -5.065 -0.668 -4.331 1.00 0.00 O ATOM 201 CB ASP A 14 -3.962 -2.712 -6.060 1.00 0.00 C ATOM 202 CG ASP A 14 -4.169 -3.476 -7.352 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.220 -2.831 -8.421 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.283 -4.718 -7.295 1.00 0.00 O ATOM 0 H ASP A 14 -1.722 -1.504 -6.405 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.520 -0.873 -7.030 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.081 -3.100 -5.549 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.813 -2.882 -5.400 1.00 0.00 H new ATOM 209 N CYS A 15 -3.116 0.420 -4.616 1.00 0.00 N ATOM 210 CA CYS A 15 -3.257 1.189 -3.387 1.00 0.00 C ATOM 211 C CYS A 15 -3.258 2.682 -3.655 1.00 0.00 C ATOM 212 O CYS A 15 -2.966 3.140 -4.759 1.00 0.00 O ATOM 213 CB CYS A 15 -2.133 0.845 -2.406 1.00 0.00 C ATOM 214 SG CYS A 15 -1.841 -0.943 -2.208 1.00 0.00 S ATOM 0 H CYS A 15 -2.264 0.612 -5.143 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.218 0.921 -2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.211 1.318 -2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.371 1.274 -1.432 1.00 0.00 H new ATOM 219 N CYS A 16 -3.602 3.428 -2.618 1.00 0.00 N ATOM 220 CA CYS A 16 -3.669 4.874 -2.684 1.00 0.00 C ATOM 221 C CYS A 16 -2.352 5.495 -3.116 1.00 0.00 C ATOM 222 O CYS A 16 -1.634 4.942 -3.949 1.00 0.00 O ATOM 223 CB CYS A 16 -4.148 5.411 -1.341 1.00 0.00 C ATOM 224 SG CYS A 16 -5.674 4.602 -0.759 1.00 0.00 S ATOM 0 H CYS A 16 -3.843 3.044 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.387 5.157 -3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.363 5.271 -0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.321 6.484 -1.425 1.00 0.00 H new ATOM 229 N LYS A 17 -2.066 6.664 -2.579 1.00 0.00 N ATOM 230 CA LYS A 17 -0.861 7.397 -2.942 1.00 0.00 C ATOM 231 C LYS A 17 0.306 7.070 -2.028 1.00 0.00 C ATOM 232 O LYS A 17 1.280 6.439 -2.443 1.00 0.00 O ATOM 233 CB LYS A 17 -1.131 8.904 -2.909 1.00 0.00 C ATOM 234 CG LYS A 17 -2.325 9.327 -3.748 1.00 0.00 C ATOM 235 CD LYS A 17 -2.466 10.840 -3.798 1.00 0.00 C ATOM 236 CE LYS A 17 -2.945 11.307 -5.163 1.00 0.00 C ATOM 237 NZ LYS A 17 -2.194 12.501 -5.637 1.00 0.00 N ATOM 0 H LYS A 17 -2.651 7.132 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.589 7.090 -3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.296 9.213 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.245 9.431 -3.262 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.215 8.938 -4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.234 8.890 -3.335 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.169 11.167 -3.032 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.507 11.304 -3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.832 10.497 -5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.008 11.543 -5.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.551 12.787 -6.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.323 13.282 -4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.183 12.269 -5.709 1.00 0.00 H new ATOM 251 N HIS A 18 0.214 7.534 -0.795 1.00 0.00 N ATOM 252 CA HIS A 18 1.270 7.329 0.175 1.00 0.00 C ATOM 253 C HIS A 18 1.482 5.857 0.492 1.00 0.00 C ATOM 254 O HIS A 18 2.438 5.498 1.174 1.00 0.00 O ATOM 255 CB HIS A 18 0.963 8.097 1.455 1.00 0.00 C ATOM 256 CG HIS A 18 1.117 9.578 1.311 1.00 0.00 C ATOM 257 ND1 HIS A 18 1.066 10.225 0.094 1.00 0.00 N ATOM 258 CD2 HIS A 18 1.326 10.543 2.240 1.00 0.00 C ATOM 259 CE1 HIS A 18 1.236 11.522 0.281 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.396 11.740 1.571 1.00 0.00 N ATOM 0 H HIS A 18 -0.587 8.058 -0.442 1.00 0.00 H new ATOM 0 HA HIS A 18 2.193 7.705 -0.267 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.057 7.874 1.768 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.624 7.746 2.248 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.420 10.398 3.306 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.243 12.276 -0.492 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.547 12.652 2.003 1.00 0.00 H new ATOM 269 N LEU A 19 0.584 5.012 0.014 1.00 0.00 N ATOM 270 CA LEU A 19 0.688 3.581 0.277 1.00 0.00 C ATOM 271 C LEU A 19 1.332 2.823 -0.876 1.00 0.00 C ATOM 272 O LEU A 19 1.453 3.332 -1.991 1.00 0.00 O ATOM 273 CB LEU A 19 -0.689 2.991 0.567 1.00 0.00 C ATOM 274 CG LEU A 19 -1.233 3.308 1.955 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.531 4.093 1.859 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.427 2.031 2.754 1.00 0.00 C ATOM 0 H LEU A 19 -0.219 5.285 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 19 1.331 3.468 1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.393 3.361 -0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.639 1.909 0.449 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.505 3.929 2.477 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.901 4.308 2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.352 5.029 1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.272 3.506 1.317 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.816 2.276 3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.133 1.382 2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.471 1.518 2.857 1.00 0.00 H new ATOM 288 N GLY A 20 1.727 1.589 -0.584 1.00 0.00 N ATOM 289 CA GLY A 20 2.344 0.730 -1.574 1.00 0.00 C ATOM 290 C GLY A 20 2.133 -0.731 -1.237 1.00 0.00 C ATOM 291 O GLY A 20 2.356 -1.147 -0.099 1.00 0.00 O ATOM 0 H GLY A 20 1.628 1.164 0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.925 0.944 -2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.412 0.943 -1.630 1.00 0.00 H new ATOM 295 N CYS A 21 1.683 -1.511 -2.213 1.00 0.00 N ATOM 296 CA CYS A 21 1.427 -2.926 -1.992 1.00 0.00 C ATOM 297 C CYS A 21 2.724 -3.695 -1.779 1.00 0.00 C ATOM 298 O CYS A 21 3.620 -3.673 -2.624 1.00 0.00 O ATOM 299 CB CYS A 21 0.639 -3.515 -3.160 1.00 0.00 C ATOM 300 SG CYS A 21 -0.362 -4.974 -2.724 1.00 0.00 S ATOM 0 H CYS A 21 1.489 -1.188 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 21 0.830 -3.022 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.018 -2.745 -3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.336 -3.790 -3.952 1.00 0.00 H new ATOM 405 N TYR A 27 -1.925 -6.461 1.802 1.00 0.00 N ATOM 406 CA TYR A 27 -2.399 -5.117 2.122 1.00 0.00 C ATOM 407 C TYR A 27 -1.450 -4.042 1.611 1.00 0.00 C ATOM 408 O TYR A 27 -0.491 -4.326 0.894 1.00 0.00 O ATOM 409 CB TYR A 27 -2.599 -4.952 3.627 1.00 0.00 C ATOM 410 CG TYR A 27 -1.363 -5.244 4.449 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.292 -4.361 4.462 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.272 -6.400 5.213 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.838 -4.621 5.214 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.147 -6.667 5.968 1.00 0.00 C ATOM 415 CZ TYR A 27 0.906 -5.777 5.964 1.00 0.00 C ATOM 416 OH TYR A 27 2.027 -6.040 6.715 1.00 0.00 O ATOM 0 HA TYR A 27 -3.357 -4.993 1.617 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.925 -3.932 3.830 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.403 -5.614 3.951 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.343 -3.456 3.875 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.094 -7.101 5.217 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.663 -3.924 5.215 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.092 -7.569 6.559 1.00 0.00 H new ATOM 0 HH TYR A 27 1.914 -6.893 7.184 1.00 0.00 H new ATOM 426 N CYS A 28 -1.735 -2.802 1.991 1.00 0.00 N ATOM 427 CA CYS A 28 -0.925 -1.661 1.581 1.00 0.00 C ATOM 428 C CYS A 28 -0.298 -0.977 2.791 1.00 0.00 C ATOM 429 O CYS A 28 -0.862 -0.991 3.884 1.00 0.00 O ATOM 430 CB CYS A 28 -1.785 -0.657 0.811 1.00 0.00 C ATOM 431 SG CYS A 28 -2.816 -1.406 -0.489 1.00 0.00 S ATOM 0 H CYS A 28 -2.527 -2.560 2.587 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.126 -2.025 0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.431 -0.133 1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.134 0.091 0.358 1.00 0.00 H new ATOM 436 N ALA A 29 0.869 -0.374 2.586 1.00 0.00 N ATOM 437 CA ALA A 29 1.567 0.319 3.661 1.00 0.00 C ATOM 438 C ALA A 29 2.257 1.575 3.146 1.00 0.00 C ATOM 439 O ALA A 29 2.727 1.614 2.009 1.00 0.00 O ATOM 440 CB ALA A 29 2.578 -0.607 4.318 1.00 0.00 C ATOM 0 H ALA A 29 1.350 -0.352 1.687 1.00 0.00 H new ATOM 0 HA ALA A 29 0.829 0.619 4.405 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.092 -0.075 5.119 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.063 -1.474 4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.306 -0.936 3.576 1.00 0.00 H new ATOM 446 N TRP A 30 2.313 2.600 3.986 1.00 0.00 N ATOM 447 CA TRP A 30 2.949 3.854 3.607 1.00 0.00 C ATOM 448 C TRP A 30 4.190 3.593 2.760 1.00 0.00 C ATOM 449 O TRP A 30 4.815 2.540 2.871 1.00 0.00 O ATOM 450 CB TRP A 30 3.334 4.660 4.849 1.00 0.00 C ATOM 451 CG TRP A 30 2.163 5.138 5.655 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.042 5.100 7.014 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.952 5.728 5.161 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.835 5.628 7.398 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.148 6.021 6.279 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.468 6.038 3.887 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.110 6.607 6.161 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.782 6.620 3.771 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.557 6.899 4.902 1.00 0.00 C ATOM 0 H TRP A 30 1.927 2.588 4.930 1.00 0.00 H new ATOM 0 HA TRP A 30 2.234 4.429 3.019 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.972 4.046 5.484 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.926 5.522 4.541 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.789 4.710 7.690 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.503 5.714 8.359 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.059 5.827 3.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.711 6.823 7.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.166 6.863 2.791 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.528 7.354 4.778 1.00 0.00 H new