USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 196 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 3 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.1) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0184 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0329 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 139:sc= -0.0111 (180deg=-0.986) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= -0.0978 (180deg=-0.0978) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.821 4.205 1.147 1.00 0.00 N ATOM 23 CA CYS A 2 -7.713 4.234 0.255 1.00 0.00 C ATOM 24 C CYS A 2 -6.483 4.440 1.082 1.00 0.00 C ATOM 25 O CYS A 2 -6.514 5.148 2.085 1.00 0.00 O ATOM 26 CB CYS A 2 -7.882 5.352 -0.755 1.00 0.00 C ATOM 27 SG CYS A 2 -6.474 5.654 -1.882 1.00 0.00 S ATOM 0 HA CYS A 2 -7.639 3.302 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.762 5.135 -1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.088 6.274 -0.212 1.00 0.00 H new ATOM 32 N GLN A 3 -5.419 3.858 0.662 1.00 0.00 N ATOM 33 CA GLN A 3 -4.194 3.883 1.413 1.00 0.00 C ATOM 34 C GLN A 3 -3.422 5.115 1.044 1.00 0.00 C ATOM 35 O GLN A 3 -2.693 5.140 0.038 1.00 0.00 O ATOM 36 CB GLN A 3 -3.328 2.621 1.178 1.00 0.00 C ATOM 37 CG GLN A 3 -3.866 1.292 1.751 1.00 0.00 C ATOM 38 CD GLN A 3 -5.273 0.974 1.323 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.494 0.381 0.287 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.224 1.326 2.146 1.00 0.00 N ATOM 0 H GLN A 3 -5.362 3.344 -0.217 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.449 3.896 2.473 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.192 2.498 0.104 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.342 2.801 1.606 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.209 0.480 1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.828 1.334 2.840 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.995 1.823 3.007 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.195 1.103 1.928 1.00 0.00 H new ATOM 49 N LYS A 4 -3.652 6.152 1.797 1.00 0.00 N ATOM 50 CA LYS A 4 -2.982 7.393 1.581 1.00 0.00 C ATOM 51 C LYS A 4 -1.751 7.418 2.416 1.00 0.00 C ATOM 52 O LYS A 4 -1.815 7.593 3.630 1.00 0.00 O ATOM 53 CB LYS A 4 -3.889 8.534 1.955 1.00 0.00 C ATOM 54 CG LYS A 4 -5.089 8.678 1.049 1.00 0.00 C ATOM 55 CD LYS A 4 -5.962 9.803 1.521 1.00 0.00 C ATOM 56 CE LYS A 4 -6.727 9.427 2.792 1.00 0.00 C ATOM 57 NZ LYS A 4 -7.541 10.542 3.306 1.00 0.00 N ATOM 0 H LYS A 4 -4.310 6.157 2.577 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.714 7.497 0.530 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.233 8.392 2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.317 9.462 1.936 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.761 8.866 0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.657 7.748 1.035 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.350 10.684 1.712 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.669 10.070 0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.373 8.574 2.585 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.020 9.113 3.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.040 10.239 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.924 11.349 3.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.235 10.826 2.585 1.00 0.00 H new ATOM 71 N TRP A 5 -0.650 7.362 1.746 1.00 0.00 N ATOM 72 CA TRP A 5 0.659 7.161 2.359 1.00 0.00 C ATOM 73 C TRP A 5 0.597 5.915 3.283 1.00 0.00 C ATOM 74 O TRP A 5 -0.064 4.930 2.932 1.00 0.00 O ATOM 75 CB TRP A 5 1.114 8.403 3.118 1.00 0.00 C ATOM 76 CG TRP A 5 2.579 8.671 2.963 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.633 7.870 3.335 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.149 9.838 2.390 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.816 8.482 3.013 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.545 9.694 2.435 1.00 0.00 C ATOM 81 CE3 TRP A 5 2.605 11.000 1.838 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.403 10.668 1.948 1.00 0.00 C ATOM 83 CZ3 TRP A 5 3.454 11.964 1.357 1.00 0.00 C ATOM 84 CH2 TRP A 5 4.837 11.796 1.413 1.00 0.00 C ATOM 0 H TRP A 5 -0.613 7.455 0.731 1.00 0.00 H new ATOM 0 HA TRP A 5 1.400 6.988 1.578 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.551 9.267 2.764 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.881 8.283 4.176 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.542 6.904 3.809 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.747 8.098 3.177 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.535 11.137 1.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.475 10.543 1.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.045 12.867 0.928 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.478 12.574 1.025 1.00 0.00 H new ATOM 95 N MET A 6 1.282 5.966 4.436 1.00 0.00 N ATOM 96 CA MET A 6 1.355 4.828 5.364 1.00 0.00 C ATOM 97 C MET A 6 -0.013 4.396 5.911 1.00 0.00 C ATOM 98 O MET A 6 -0.612 5.051 6.783 1.00 0.00 O ATOM 99 CB MET A 6 2.379 5.068 6.504 1.00 0.00 C ATOM 100 CG MET A 6 2.080 6.246 7.418 1.00 0.00 C ATOM 101 SD MET A 6 3.327 6.463 8.704 1.00 0.00 S ATOM 102 CE MET A 6 2.653 7.887 9.561 1.00 0.00 C ATOM 0 H MET A 6 1.796 6.789 4.749 1.00 0.00 H new ATOM 0 HA MET A 6 1.718 3.990 4.769 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.437 4.165 7.112 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.363 5.217 6.059 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.016 7.156 6.822 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.105 6.101 7.884 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.307 8.155 10.391 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.581 8.727 8.870 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.661 7.646 9.944 1.00 0.00 H new ATOM 112 N TRP A 7 -0.487 3.297 5.377 1.00 0.00 N ATOM 113 CA TRP A 7 -1.745 2.652 5.777 1.00 0.00 C ATOM 114 C TRP A 7 -1.540 1.163 5.790 1.00 0.00 C ATOM 115 O TRP A 7 -0.507 0.687 5.351 1.00 0.00 O ATOM 116 CB TRP A 7 -2.886 2.966 4.801 1.00 0.00 C ATOM 117 CG TRP A 7 -3.601 4.260 5.015 1.00 0.00 C ATOM 118 CD1 TRP A 7 -3.066 5.484 5.140 1.00 0.00 C ATOM 119 CD2 TRP A 7 -5.009 4.442 5.079 1.00 0.00 C ATOM 120 NE1 TRP A 7 -4.043 6.425 5.302 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.245 5.814 5.266 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.089 3.578 5.005 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.512 6.340 5.377 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.358 4.102 5.113 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.553 5.477 5.298 1.00 0.00 C ATOM 0 H TRP A 7 -0.004 2.800 4.628 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.017 3.032 6.762 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.482 2.962 3.789 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.616 2.158 4.856 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.007 5.696 5.116 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.889 7.425 5.429 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.939 2.518 4.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.670 7.399 5.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.213 3.445 5.054 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.560 5.859 5.380 1.00 0.00 H new ATOM 136 N THR A 8 -2.510 0.437 6.252 1.00 0.00 N ATOM 137 CA THR A 8 -2.415 -0.987 6.294 1.00 0.00 C ATOM 138 C THR A 8 -3.019 -1.586 5.025 1.00 0.00 C ATOM 139 O THR A 8 -3.856 -0.948 4.361 1.00 0.00 O ATOM 140 CB THR A 8 -3.128 -1.524 7.542 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.433 -0.933 7.639 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.330 -1.207 8.797 1.00 0.00 C ATOM 0 H THR A 8 -3.387 0.815 6.610 1.00 0.00 H new ATOM 0 HA THR A 8 -1.365 -1.276 6.347 1.00 0.00 H new ATOM 0 HB THR A 8 -3.218 -2.607 7.453 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.890 -1.277 8.435 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.854 -1.597 9.670 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.345 -1.669 8.729 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.218 -0.127 8.894 1.00 0.00 H new ATOM 150 N CYS A 9 -2.604 -2.762 4.680 1.00 0.00 N ATOM 151 CA CYS A 9 -3.091 -3.416 3.498 1.00 0.00 C ATOM 152 C CYS A 9 -3.651 -4.770 3.847 1.00 0.00 C ATOM 153 O CYS A 9 -3.293 -5.359 4.877 1.00 0.00 O ATOM 154 CB CYS A 9 -1.970 -3.539 2.472 1.00 0.00 C ATOM 155 SG CYS A 9 -0.418 -4.206 3.160 1.00 0.00 S ATOM 0 H CYS A 9 -1.917 -3.301 5.207 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.892 -2.818 3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.303 -4.183 1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.774 -2.557 2.041 1.00 0.00 H new ATOM 160 N ASP A 10 -4.525 -5.262 3.017 1.00 0.00 N ATOM 161 CA ASP A 10 -5.134 -6.547 3.241 1.00 0.00 C ATOM 162 C ASP A 10 -5.020 -7.360 2.003 1.00 0.00 C ATOM 163 O ASP A 10 -4.389 -6.933 1.044 1.00 0.00 O ATOM 164 CB ASP A 10 -6.613 -6.445 3.665 1.00 0.00 C ATOM 165 CG ASP A 10 -6.814 -5.933 5.066 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.681 -6.726 6.028 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.130 -4.750 5.245 1.00 0.00 O ATOM 0 H ASP A 10 -4.836 -4.789 2.169 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.603 -7.022 4.066 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.135 -5.787 2.970 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.074 -7.429 3.579 1.00 0.00 H new ATOM 172 N SER A 11 -5.614 -8.518 2.008 1.00 0.00 N ATOM 173 CA SER A 11 -5.608 -9.386 0.866 1.00 0.00 C ATOM 174 C SER A 11 -6.344 -8.731 -0.307 1.00 0.00 C ATOM 175 O SER A 11 -5.834 -8.670 -1.434 1.00 0.00 O ATOM 176 CB SER A 11 -6.247 -10.704 1.270 1.00 0.00 C ATOM 177 OG SER A 11 -7.454 -10.478 1.993 1.00 0.00 O ATOM 0 H SER A 11 -6.121 -8.890 2.812 1.00 0.00 H new ATOM 0 HA SER A 11 -4.587 -9.572 0.532 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.456 -11.300 0.382 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.552 -11.278 1.883 1.00 0.00 H new ATOM 0 HG SER A 11 -7.852 -11.338 2.243 1.00 0.00 H new ATOM 183 N GLU A 12 -7.510 -8.198 -0.015 1.00 0.00 N ATOM 184 CA GLU A 12 -8.319 -7.538 -1.004 1.00 0.00 C ATOM 185 C GLU A 12 -7.980 -6.065 -1.082 1.00 0.00 C ATOM 186 O GLU A 12 -8.122 -5.443 -2.129 1.00 0.00 O ATOM 187 CB GLU A 12 -9.794 -7.722 -0.674 1.00 0.00 C ATOM 188 CG GLU A 12 -10.250 -9.175 -0.715 1.00 0.00 C ATOM 189 CD GLU A 12 -10.058 -9.796 -2.075 1.00 0.00 C ATOM 190 OE1 GLU A 12 -10.926 -9.616 -2.941 1.00 0.00 O ATOM 191 OE2 GLU A 12 -9.024 -10.473 -2.310 1.00 0.00 O ATOM 0 H GLU A 12 -7.921 -8.213 0.919 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.111 -7.986 -1.976 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.989 -7.316 0.319 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.391 -7.142 -1.378 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.694 -9.749 0.026 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -11.303 -9.231 -0.438 1.00 0.00 H new ATOM 198 N ARG A 13 -7.504 -5.521 0.013 1.00 0.00 N ATOM 199 CA ARG A 13 -7.198 -4.112 0.081 1.00 0.00 C ATOM 200 C ARG A 13 -5.800 -3.855 -0.453 1.00 0.00 C ATOM 201 O ARG A 13 -4.805 -4.235 0.177 1.00 0.00 O ATOM 202 CB ARG A 13 -7.308 -3.605 1.512 1.00 0.00 C ATOM 203 CG ARG A 13 -7.207 -2.096 1.647 1.00 0.00 C ATOM 204 CD ARG A 13 -8.379 -1.390 0.976 1.00 0.00 C ATOM 205 NE ARG A 13 -9.672 -1.868 1.485 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.834 -1.222 1.392 1.00 0.00 C ATOM 207 NH1 ARG A 13 -10.896 -0.013 0.843 1.00 0.00 N ATOM 208 NH2 ARG A 13 -11.928 -1.786 1.871 1.00 0.00 N ATOM 0 H ARG A 13 -7.319 -6.036 0.874 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.920 -3.574 -0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.260 -3.933 1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.522 -4.066 2.110 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.176 -1.826 2.703 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.273 -1.753 1.203 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.299 -0.316 1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.331 -1.551 -0.101 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.681 -2.775 1.951 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.049 0.430 0.488 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.791 0.472 0.777 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.878 -2.707 2.307 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.823 -1.301 1.805 1.00 0.00 H new ATOM 222 N LYS A 14 -5.732 -3.222 -1.584 1.00 0.00 N ATOM 223 CA LYS A 14 -4.475 -2.943 -2.221 1.00 0.00 C ATOM 224 C LYS A 14 -4.094 -1.476 -2.143 1.00 0.00 C ATOM 225 O LYS A 14 -4.911 -0.589 -2.407 1.00 0.00 O ATOM 226 CB LYS A 14 -4.397 -3.554 -3.641 1.00 0.00 C ATOM 227 CG LYS A 14 -5.662 -3.442 -4.513 1.00 0.00 C ATOM 228 CD LYS A 14 -5.968 -2.037 -5.020 1.00 0.00 C ATOM 229 CE LYS A 14 -4.916 -1.537 -6.004 1.00 0.00 C ATOM 230 NZ LYS A 14 -5.290 -0.235 -6.600 1.00 0.00 N ATOM 0 H LYS A 14 -6.547 -2.882 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.700 -3.453 -1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.574 -3.076 -4.172 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.143 -4.610 -3.544 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.555 -4.107 -5.370 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.516 -3.799 -3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.946 -2.032 -5.502 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.026 -1.352 -4.174 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.958 -1.440 -5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.781 -2.273 -6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.549 0.069 -7.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.191 -0.333 -7.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.393 0.475 -5.847 1.00 0.00 H new ATOM 244 N CYS A 15 -2.853 -1.247 -1.778 1.00 0.00 N ATOM 245 CA CYS A 15 -2.313 0.076 -1.503 1.00 0.00 C ATOM 246 C CYS A 15 -2.394 0.974 -2.730 1.00 0.00 C ATOM 247 O CYS A 15 -1.821 0.664 -3.791 1.00 0.00 O ATOM 248 CB CYS A 15 -0.857 -0.051 -1.057 1.00 0.00 C ATOM 249 SG CYS A 15 -0.546 -1.420 0.126 1.00 0.00 S ATOM 0 H CYS A 15 -2.168 -1.993 -1.659 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.909 0.530 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.231 -0.198 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.547 0.888 -0.598 1.00 0.00 H new ATOM 254 N CYS A 16 -3.107 2.072 -2.572 1.00 0.00 N ATOM 255 CA CYS A 16 -3.311 3.059 -3.619 1.00 0.00 C ATOM 256 C CYS A 16 -1.992 3.562 -4.195 1.00 0.00 C ATOM 257 O CYS A 16 -0.970 3.599 -3.491 1.00 0.00 O ATOM 258 CB CYS A 16 -4.098 4.245 -3.070 1.00 0.00 C ATOM 259 SG CYS A 16 -5.728 3.832 -2.367 1.00 0.00 S ATOM 0 H CYS A 16 -3.571 2.309 -1.695 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.868 2.572 -4.419 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.500 4.733 -2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.238 4.970 -3.871 1.00 0.00 H new ATOM 264 N GLU A 17 -2.036 3.910 -5.475 1.00 0.00 N ATOM 265 CA GLU A 17 -0.931 4.460 -6.242 1.00 0.00 C ATOM 266 C GLU A 17 0.127 3.371 -6.522 1.00 0.00 C ATOM 267 O GLU A 17 1.273 3.662 -6.874 1.00 0.00 O ATOM 268 CB GLU A 17 -0.339 5.706 -5.541 1.00 0.00 C ATOM 269 CG GLU A 17 0.469 6.612 -6.452 1.00 0.00 C ATOM 270 CD GLU A 17 -0.374 7.204 -7.550 1.00 0.00 C ATOM 271 OE1 GLU A 17 -1.023 8.241 -7.321 1.00 0.00 O ATOM 272 OE2 GLU A 17 -0.421 6.634 -8.661 1.00 0.00 O ATOM 0 H GLU A 17 -2.885 3.811 -6.031 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.303 4.797 -7.209 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.154 6.283 -5.104 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.296 5.378 -4.718 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.914 7.415 -5.864 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.290 6.046 -6.891 1.00 0.00 H new ATOM 279 N GLY A 18 -0.303 2.113 -6.417 1.00 0.00 N ATOM 280 CA GLY A 18 0.567 0.984 -6.690 1.00 0.00 C ATOM 281 C GLY A 18 1.718 0.901 -5.721 1.00 0.00 C ATOM 282 O GLY A 18 2.868 0.718 -6.123 1.00 0.00 O ATOM 0 H GLY A 18 -1.252 1.857 -6.144 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.012 0.062 -6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.955 1.064 -7.705 1.00 0.00 H new ATOM 286 N MET A 19 1.414 1.043 -4.456 1.00 0.00 N ATOM 287 CA MET A 19 2.428 1.005 -3.421 1.00 0.00 C ATOM 288 C MET A 19 2.507 -0.397 -2.857 1.00 0.00 C ATOM 289 O MET A 19 1.538 -1.157 -2.966 1.00 0.00 O ATOM 290 CB MET A 19 2.113 2.036 -2.338 1.00 0.00 C ATOM 291 CG MET A 19 2.112 3.461 -2.881 1.00 0.00 C ATOM 292 SD MET A 19 3.648 3.876 -3.744 1.00 0.00 S ATOM 293 CE MET A 19 3.244 5.490 -4.415 1.00 0.00 C ATOM 0 H MET A 19 0.465 1.187 -4.111 1.00 0.00 H new ATOM 0 HA MET A 19 3.401 1.262 -3.840 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.139 1.815 -1.901 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.848 1.955 -1.537 1.00 0.00 H new ATOM 0 HG2 MET A 19 1.271 3.586 -3.563 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.961 4.160 -2.058 1.00 0.00 H new ATOM 0 HE1 MET A 19 4.103 6.153 -4.311 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.987 5.392 -5.470 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.396 5.908 -3.873 1.00 0.00 H new ATOM 303 N VAL A 20 3.628 -0.752 -2.258 1.00 0.00 N ATOM 304 CA VAL A 20 3.828 -2.121 -1.796 1.00 0.00 C ATOM 305 C VAL A 20 3.123 -2.372 -0.461 1.00 0.00 C ATOM 306 O VAL A 20 3.078 -1.493 0.413 1.00 0.00 O ATOM 307 CB VAL A 20 5.352 -2.512 -1.717 1.00 0.00 C ATOM 308 CG1 VAL A 20 6.099 -1.723 -0.662 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.543 -4.009 -1.498 1.00 0.00 C ATOM 0 H VAL A 20 4.410 -0.122 -2.079 1.00 0.00 H new ATOM 0 HA VAL A 20 3.372 -2.770 -2.543 1.00 0.00 H new ATOM 0 HB VAL A 20 5.780 -2.252 -2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.144 -2.031 -0.649 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.037 -0.659 -0.891 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.654 -1.910 0.315 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.608 -4.237 -1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.066 -4.304 -0.563 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.092 -4.558 -2.325 1.00 0.00 H new ATOM 319 N CYS A 21 2.558 -3.551 -0.332 1.00 0.00 N ATOM 320 CA CYS A 21 1.891 -3.967 0.873 1.00 0.00 C ATOM 321 C CYS A 21 2.949 -4.397 1.872 1.00 0.00 C ATOM 322 O CYS A 21 3.862 -5.171 1.538 1.00 0.00 O ATOM 323 CB CYS A 21 0.908 -5.118 0.566 1.00 0.00 C ATOM 324 SG CYS A 21 0.005 -5.811 2.005 1.00 0.00 S ATOM 0 H CYS A 21 2.551 -4.253 -1.071 1.00 0.00 H new ATOM 0 HA CYS A 21 1.309 -3.146 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.177 -4.761 -0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.463 -5.925 0.088 1.00 0.00 H new ATOM 329 N ARG A 22 2.861 -3.869 3.055 1.00 0.00 N ATOM 330 CA ARG A 22 3.799 -4.140 4.100 1.00 0.00 C ATOM 331 C ARG A 22 3.022 -3.900 5.388 1.00 0.00 C ATOM 332 O ARG A 22 1.795 -3.984 5.370 1.00 0.00 O ATOM 333 CB ARG A 22 4.976 -3.149 3.957 1.00 0.00 C ATOM 334 CG ARG A 22 6.298 -3.609 4.563 1.00 0.00 C ATOM 335 CD ARG A 22 6.803 -4.865 3.874 1.00 0.00 C ATOM 336 NE ARG A 22 8.137 -5.251 4.330 1.00 0.00 N ATOM 337 CZ ARG A 22 8.783 -6.353 3.948 1.00 0.00 C ATOM 338 NH1 ARG A 22 8.173 -7.258 3.176 1.00 0.00 N ATOM 339 NH2 ARG A 22 10.032 -6.553 4.356 1.00 0.00 N ATOM 0 H ARG A 22 2.119 -3.224 3.326 1.00 0.00 H new ATOM 0 HA ARG A 22 4.212 -5.149 4.077 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.132 -2.948 2.897 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.692 -2.205 4.422 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.040 -2.816 4.471 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.167 -3.801 5.628 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.107 -5.683 4.060 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.823 -4.702 2.796 1.00 0.00 H new ATOM 0 HE ARG A 22 8.608 -4.632 4.989 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.210 -7.107 2.877 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.671 -8.100 2.886 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.489 -5.866 4.956 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.534 -7.393 4.069 1.00 0.00 H new ATOM 353 N LEU A 23 3.682 -3.605 6.483 1.00 0.00 N ATOM 354 CA LEU A 23 2.962 -3.255 7.697 1.00 0.00 C ATOM 355 C LEU A 23 2.259 -1.928 7.464 1.00 0.00 C ATOM 356 O LEU A 23 1.165 -1.679 7.965 1.00 0.00 O ATOM 357 CB LEU A 23 3.888 -3.187 8.933 1.00 0.00 C ATOM 358 CG LEU A 23 4.562 -4.504 9.389 1.00 0.00 C ATOM 359 CD1 LEU A 23 3.545 -5.622 9.543 1.00 0.00 C ATOM 360 CD2 LEU A 23 5.703 -4.921 8.470 1.00 0.00 C ATOM 0 H LEU A 23 4.699 -3.598 6.565 1.00 0.00 H new ATOM 0 HA LEU A 23 2.233 -4.036 7.915 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.674 -2.460 8.726 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.306 -2.799 9.769 1.00 0.00 H new ATOM 0 HG LEU A 23 4.999 -4.309 10.368 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.051 -6.532 9.864 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.802 -5.338 10.288 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.051 -5.799 8.587 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.142 -5.850 8.834 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.321 -5.071 7.460 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.464 -4.141 8.458 1.00 0.00 H new ATOM 372 N TRP A 24 2.902 -1.106 6.678 1.00 0.00 N ATOM 373 CA TRP A 24 2.366 0.133 6.211 1.00 0.00 C ATOM 374 C TRP A 24 2.745 0.308 4.773 1.00 0.00 C ATOM 375 O TRP A 24 3.930 0.240 4.438 1.00 0.00 O ATOM 376 CB TRP A 24 2.886 1.334 7.011 1.00 0.00 C ATOM 377 CG TRP A 24 2.289 1.481 8.363 1.00 0.00 C ATOM 378 CD1 TRP A 24 1.082 2.030 8.664 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.878 1.102 9.600 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.880 2.000 10.020 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.969 1.435 10.616 1.00 0.00 C ATOM 382 CE3 TRP A 24 4.084 0.508 9.941 1.00 0.00 C ATOM 383 CZ2 TRP A 24 2.235 1.194 11.956 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.353 0.265 11.273 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.431 0.609 12.267 1.00 0.00 C ATOM 0 H TRP A 24 3.845 -1.292 6.337 1.00 0.00 H new ATOM 0 HA TRP A 24 1.284 0.097 6.336 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.968 1.245 7.113 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.693 2.244 6.442 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.386 2.430 7.942 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.051 2.344 10.504 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.800 0.240 9.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.524 1.459 12.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.289 -0.197 11.552 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.669 0.408 13.301 1.00 0.00 H new ATOM 396 N CYS A 25 1.764 0.479 3.926 1.00 0.00 N ATOM 397 CA CYS A 25 2.013 0.785 2.543 1.00 0.00 C ATOM 398 C CYS A 25 2.602 2.159 2.527 1.00 0.00 C ATOM 399 O CYS A 25 2.019 3.066 3.103 1.00 0.00 O ATOM 400 CB CYS A 25 0.706 0.847 1.751 1.00 0.00 C ATOM 401 SG CYS A 25 -0.424 -0.561 1.969 1.00 0.00 S ATOM 0 H CYS A 25 0.777 0.411 4.173 1.00 0.00 H new ATOM 0 HA CYS A 25 2.658 0.025 2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.178 1.758 2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.949 0.932 0.692 1.00 0.00 H new ATOM 406 N LYS A 26 3.759 2.315 1.967 1.00 0.00 N ATOM 407 CA LYS A 26 4.342 3.622 1.863 1.00 0.00 C ATOM 408 C LYS A 26 4.549 3.945 0.422 1.00 0.00 C ATOM 409 O LYS A 26 4.514 3.051 -0.427 1.00 0.00 O ATOM 410 CB LYS A 26 5.667 3.730 2.620 1.00 0.00 C ATOM 411 CG LYS A 26 5.563 3.502 4.115 1.00 0.00 C ATOM 412 CD LYS A 26 6.908 3.708 4.782 1.00 0.00 C ATOM 413 CE LYS A 26 6.854 3.413 6.268 1.00 0.00 C ATOM 414 NZ LYS A 26 6.666 1.973 6.547 1.00 0.00 N ATOM 0 H LYS A 26 4.320 1.559 1.575 1.00 0.00 H new ATOM 0 HA LYS A 26 3.657 4.336 2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.368 3.006 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.090 4.719 2.446 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.831 4.187 4.542 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.206 2.491 4.310 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.649 3.063 4.311 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.236 4.736 4.628 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.776 3.755 6.738 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.038 3.978 6.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.635 1.820 7.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.773 1.651 6.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.457 1.434 6.140 1.00 0.00 H new