USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 388 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 13 CYS SG : rot 147:sc= 0.1 USER MOD Set 1.2: A 56 CYS SG : rot 108:sc= 0.398 USER MOD Set 1.3: A 58 SER OG : rot 180:sc= 0.287 USER MOD Set 1.4: A 59 CYS SG : rot 98:sc= 2.11 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 19:sc= -3.4! USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -2.78! K(o=-2.8!,f=-0.34) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 170:sc= 0.0351 (180deg=-0.0387) USER MOD Single : A 53 MET CE :methyl 162:sc= -0.0525 (180deg=-0.608) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -166:sc= -0.0339 (180deg=-0.218) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 168:sc= -0.0529 (180deg=-0.242) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 8 -16.286 0.466 -6.449 1.00 0.00 N ATOM 109 CA LYS A 8 -15.157 0.004 -5.648 1.00 0.00 C ATOM 110 C LYS A 8 -13.929 0.874 -5.903 1.00 0.00 C ATOM 111 O LYS A 8 -13.077 0.554 -6.731 1.00 0.00 O ATOM 112 CB LYS A 8 -14.863 -1.473 -5.929 1.00 0.00 C ATOM 113 CG LYS A 8 -15.997 -2.395 -5.492 1.00 0.00 C ATOM 114 CD LYS A 8 -15.890 -3.775 -6.122 1.00 0.00 C ATOM 115 CE LYS A 8 -15.996 -3.703 -7.635 1.00 0.00 C ATOM 116 NZ LYS A 8 -16.258 -5.035 -8.234 1.00 0.00 N ATOM 0 HA LYS A 8 -15.418 0.095 -4.594 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.683 -1.606 -6.996 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.947 -1.761 -5.413 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -15.987 -2.491 -4.406 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -16.953 -1.947 -5.763 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.940 -4.231 -5.844 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -16.679 -4.417 -5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.797 -3.017 -7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.072 -3.296 -8.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.324 -4.944 -9.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.481 -5.683 -7.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -17.153 -5.413 -7.862 1.00 0.00 H new ATOM 130 N ARG A 9 -13.862 1.987 -5.192 1.00 0.00 N ATOM 131 CA ARG A 9 -12.811 2.973 -5.391 1.00 0.00 C ATOM 132 C ARG A 9 -11.759 2.868 -4.299 1.00 0.00 C ATOM 133 O ARG A 9 -11.926 2.134 -3.325 1.00 0.00 O ATOM 134 CB ARG A 9 -13.404 4.385 -5.371 1.00 0.00 C ATOM 135 CG ARG A 9 -14.194 4.676 -4.101 1.00 0.00 C ATOM 136 CD ARG A 9 -13.875 6.043 -3.512 1.00 0.00 C ATOM 137 NE ARG A 9 -14.308 7.140 -4.370 1.00 0.00 N ATOM 138 CZ ARG A 9 -14.481 8.389 -3.941 1.00 0.00 C ATOM 139 NH1 ARG A 9 -14.265 8.698 -2.665 1.00 0.00 N ATOM 140 NH2 ARG A 9 -14.869 9.328 -4.792 1.00 0.00 N ATOM 0 H ARG A 9 -14.532 2.233 -4.463 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.346 2.778 -6.358 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.599 5.114 -5.468 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.055 4.513 -6.236 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.260 4.619 -4.320 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.979 3.906 -3.360 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.357 6.136 -2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.801 6.120 -3.344 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.488 6.939 -5.354 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.965 7.977 -2.009 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.399 9.656 -2.343 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.034 9.093 -5.771 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.003 10.286 -4.468 1.00 0.00 H new ATOM 154 N CYS A 10 -10.673 3.603 -4.471 1.00 0.00 N ATOM 155 CA CYS A 10 -9.701 3.768 -3.408 1.00 0.00 C ATOM 156 C CYS A 10 -10.318 4.623 -2.317 1.00 0.00 C ATOM 157 O CYS A 10 -10.863 5.691 -2.599 1.00 0.00 O ATOM 158 CB CYS A 10 -8.421 4.431 -3.926 1.00 0.00 C ATOM 159 SG CYS A 10 -7.161 4.686 -2.654 1.00 0.00 S ATOM 0 H CYS A 10 -10.444 4.093 -5.336 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.433 2.787 -3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.001 3.815 -4.721 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.676 5.394 -4.369 1.00 0.00 H new ATOM 0 HG CYS A 10 -7.403 3.908 -1.641 1.00 0.00 H new ATOM 165 N GLU A 11 -10.212 4.169 -1.076 1.00 0.00 N ATOM 166 CA GLU A 11 -10.861 4.854 0.044 1.00 0.00 C ATOM 167 C GLU A 11 -10.210 6.209 0.310 1.00 0.00 C ATOM 168 O GLU A 11 -10.776 7.057 1.001 1.00 0.00 O ATOM 169 CB GLU A 11 -10.825 3.994 1.314 1.00 0.00 C ATOM 170 CG GLU A 11 -11.682 2.739 1.231 1.00 0.00 C ATOM 171 CD GLU A 11 -11.758 1.983 2.546 1.00 0.00 C ATOM 172 OE1 GLU A 11 -12.662 2.280 3.359 1.00 0.00 O ATOM 173 OE2 GLU A 11 -10.923 1.080 2.774 1.00 0.00 O ATOM 0 H GLU A 11 -9.687 3.334 -0.815 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.902 5.018 -0.233 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.794 3.706 1.517 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.160 4.596 2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.689 3.014 0.918 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.278 2.080 0.463 1.00 0.00 H new ATOM 180 N VAL A 12 -9.028 6.413 -0.253 1.00 0.00 N ATOM 181 CA VAL A 12 -8.289 7.652 -0.059 1.00 0.00 C ATOM 182 C VAL A 12 -8.527 8.633 -1.208 1.00 0.00 C ATOM 183 O VAL A 12 -9.201 9.648 -1.042 1.00 0.00 O ATOM 184 CB VAL A 12 -6.777 7.378 0.064 1.00 0.00 C ATOM 185 CG1 VAL A 12 -6.019 8.664 0.361 1.00 0.00 C ATOM 186 CG2 VAL A 12 -6.505 6.331 1.136 1.00 0.00 C ATOM 0 H VAL A 12 -8.558 5.733 -0.851 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.654 8.098 0.866 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.423 6.988 -0.890 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.954 8.448 0.444 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.183 9.378 -0.447 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.377 9.089 1.299 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.432 6.153 1.206 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.877 6.688 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.011 5.402 0.874 1.00 0.00 H new ATOM 196 N CYS A 13 -7.979 8.312 -2.376 1.00 0.00 N ATOM 197 CA CYS A 13 -7.991 9.231 -3.511 1.00 0.00 C ATOM 198 C CYS A 13 -9.312 9.173 -4.278 1.00 0.00 C ATOM 199 O CYS A 13 -9.772 10.176 -4.813 1.00 0.00 O ATOM 200 CB CYS A 13 -6.834 8.897 -4.454 1.00 0.00 C ATOM 201 SG CYS A 13 -5.255 8.634 -3.621 1.00 0.00 S ATOM 0 H CYS A 13 -7.520 7.420 -2.562 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.877 10.243 -3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.088 8.000 -5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.722 9.707 -5.175 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.569 7.737 -4.265 1.00 0.00 H new ATOM 207 N GLY A 14 -9.921 7.997 -4.320 1.00 0.00 N ATOM 208 CA GLY A 14 -11.120 7.822 -5.118 1.00 0.00 C ATOM 209 C GLY A 14 -10.814 7.252 -6.491 1.00 0.00 C ATOM 210 O GLY A 14 -11.675 7.227 -7.369 1.00 0.00 O ATOM 0 H GLY A 14 -9.610 7.165 -3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.809 7.158 -4.596 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.625 8.782 -5.229 1.00 0.00 H new ATOM 214 N LYS A 15 -9.577 6.801 -6.674 1.00 0.00 N ATOM 215 CA LYS A 15 -9.143 6.189 -7.928 1.00 0.00 C ATOM 216 C LYS A 15 -9.703 4.777 -8.069 1.00 0.00 C ATOM 217 O LYS A 15 -10.126 4.169 -7.086 1.00 0.00 O ATOM 218 CB LYS A 15 -7.613 6.143 -7.986 1.00 0.00 C ATOM 219 CG LYS A 15 -6.959 7.463 -8.371 1.00 0.00 C ATOM 220 CD LYS A 15 -6.972 7.662 -9.878 1.00 0.00 C ATOM 221 CE LYS A 15 -6.238 8.930 -10.285 1.00 0.00 C ATOM 222 NZ LYS A 15 -6.047 9.014 -11.757 1.00 0.00 N ATOM 0 H LYS A 15 -8.849 6.848 -5.961 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.521 6.796 -8.751 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.234 5.834 -7.012 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.311 5.379 -8.703 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.484 8.287 -7.888 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.932 7.483 -8.007 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.509 6.802 -10.362 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.003 7.709 -10.230 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.799 9.800 -9.942 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.267 8.961 -9.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.543 9.893 -11.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.490 8.198 -12.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.974 9.010 -12.228 1.00 0.00 H new ATOM 236 N ALA A 16 -9.688 4.262 -9.292 1.00 0.00 N ATOM 237 CA ALA A 16 -10.176 2.916 -9.569 1.00 0.00 C ATOM 238 C ALA A 16 -9.059 1.889 -9.378 1.00 0.00 C ATOM 239 O ALA A 16 -7.880 2.209 -9.547 1.00 0.00 O ATOM 240 CB ALA A 16 -10.733 2.848 -10.987 1.00 0.00 C ATOM 0 H ALA A 16 -9.341 4.759 -10.112 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.975 2.680 -8.867 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.096 1.840 -11.187 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.555 3.557 -11.089 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.947 3.099 -11.699 1.00 0.00 H new ATOM 246 N PRO A 17 -9.410 0.648 -9.008 1.00 0.00 N ATOM 247 CA PRO A 17 -8.434 -0.409 -8.765 1.00 0.00 C ATOM 248 C PRO A 17 -7.976 -1.111 -10.047 1.00 0.00 C ATOM 249 O PRO A 17 -8.764 -1.761 -10.738 1.00 0.00 O ATOM 250 CB PRO A 17 -9.200 -1.371 -7.860 1.00 0.00 C ATOM 251 CG PRO A 17 -10.626 -1.238 -8.284 1.00 0.00 C ATOM 252 CD PRO A 17 -10.795 0.177 -8.785 1.00 0.00 C ATOM 0 HA PRO A 17 -7.512 -0.024 -8.330 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.845 -2.395 -7.980 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.074 -1.111 -6.809 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.867 -1.958 -9.066 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.299 -1.437 -7.450 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -11.379 0.207 -9.705 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.315 0.799 -8.056 1.00 0.00 H new ATOM 260 N ARG A 18 -6.699 -0.965 -10.359 1.00 0.00 N ATOM 261 CA ARG A 18 -6.098 -1.646 -11.498 1.00 0.00 C ATOM 262 C ARG A 18 -4.753 -2.230 -11.100 1.00 0.00 C ATOM 263 O ARG A 18 -3.799 -1.496 -10.826 1.00 0.00 O ATOM 264 CB ARG A 18 -5.943 -0.691 -12.687 1.00 0.00 C ATOM 265 CG ARG A 18 -5.469 0.700 -12.304 1.00 0.00 C ATOM 266 CD ARG A 18 -5.070 1.500 -13.531 1.00 0.00 C ATOM 267 NE ARG A 18 -6.045 1.364 -14.615 1.00 0.00 N ATOM 268 CZ ARG A 18 -5.966 2.020 -15.769 1.00 0.00 C ATOM 269 NH1 ARG A 18 -5.003 2.918 -15.963 1.00 0.00 N ATOM 270 NH2 ARG A 18 -6.849 1.777 -16.727 1.00 0.00 N ATOM 0 H ARG A 18 -6.052 -0.376 -9.835 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.757 -2.457 -11.806 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.236 -1.122 -13.396 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.901 -0.609 -13.201 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.261 1.222 -11.768 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.620 0.624 -11.624 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.971 2.552 -13.262 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.092 1.167 -13.879 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.831 0.729 -14.477 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.323 3.104 -15.226 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.945 3.420 -16.849 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.587 1.088 -16.578 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.791 2.279 -17.613 1.00 0.00 H new ATOM 560 N PRO A 36 -10.609 -7.223 -4.012 1.00 0.00 N ATOM 561 CA PRO A 36 -10.717 -7.294 -5.475 1.00 0.00 C ATOM 562 C PRO A 36 -9.794 -6.296 -6.172 1.00 0.00 C ATOM 563 O PRO A 36 -10.237 -5.237 -6.624 1.00 0.00 O ATOM 564 CB PRO A 36 -12.181 -6.950 -5.739 1.00 0.00 C ATOM 565 CG PRO A 36 -12.585 -6.096 -4.587 1.00 0.00 C ATOM 566 CD PRO A 36 -11.790 -6.581 -3.402 1.00 0.00 C ATOM 0 HA PRO A 36 -10.421 -8.269 -5.861 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.299 -6.420 -6.684 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.794 -7.849 -5.799 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.378 -5.045 -4.790 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.655 -6.179 -4.398 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.505 -5.758 -2.747 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.361 -7.286 -2.798 1.00 0.00 H new ATOM 574 N ASN A 37 -8.501 -6.626 -6.198 1.00 0.00 N ATOM 575 CA ASN A 37 -7.466 -5.800 -6.836 1.00 0.00 C ATOM 576 C ASN A 37 -7.217 -4.506 -6.062 1.00 0.00 C ATOM 577 O ASN A 37 -6.289 -3.754 -6.368 1.00 0.00 O ATOM 578 CB ASN A 37 -7.814 -5.493 -8.299 1.00 0.00 C ATOM 579 CG ASN A 37 -7.787 -6.737 -9.165 1.00 0.00 C ATOM 580 OD1 ASN A 37 -8.800 -7.415 -9.344 1.00 0.00 O ATOM 581 ND2 ASN A 37 -6.622 -7.053 -9.704 1.00 0.00 N ATOM 0 H ASN A 37 -8.137 -7.480 -5.775 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.544 -6.382 -6.821 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.804 -5.039 -8.348 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.108 -4.762 -8.693 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.540 -7.883 -10.291 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.805 -6.467 -9.533 1.00 0.00 H new ATOM 588 N LEU A 38 -8.053 -4.255 -5.067 1.00 0.00 N ATOM 589 CA LEU A 38 -7.881 -3.127 -4.172 1.00 0.00 C ATOM 590 C LEU A 38 -7.147 -3.563 -2.920 1.00 0.00 C ATOM 591 O LEU A 38 -7.717 -4.254 -2.072 1.00 0.00 O ATOM 592 CB LEU A 38 -9.236 -2.543 -3.778 1.00 0.00 C ATOM 593 CG LEU A 38 -9.693 -1.341 -4.595 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.134 -0.989 -4.259 1.00 0.00 C ATOM 595 CD2 LEU A 38 -8.784 -0.148 -4.338 1.00 0.00 C ATOM 0 H LEU A 38 -8.870 -4.829 -4.859 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.300 -2.366 -4.692 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.989 -3.326 -3.864 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -9.196 -2.253 -2.728 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.636 -1.600 -5.652 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.446 -0.128 -4.851 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.778 -1.838 -4.486 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.212 -0.748 -3.199 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.124 0.702 -4.929 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -8.814 0.111 -3.280 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.762 -0.401 -4.621 1.00 0.00 H new ATOM 607 N GLN A 39 -5.893 -3.173 -2.796 1.00 0.00 N ATOM 608 CA GLN A 39 -5.129 -3.525 -1.622 1.00 0.00 C ATOM 609 C GLN A 39 -5.384 -2.540 -0.500 1.00 0.00 C ATOM 610 O GLN A 39 -4.935 -1.398 -0.544 1.00 0.00 O ATOM 611 CB GLN A 39 -3.642 -3.575 -1.926 1.00 0.00 C ATOM 612 CG GLN A 39 -3.208 -4.826 -2.665 1.00 0.00 C ATOM 613 CD GLN A 39 -1.750 -5.127 -2.417 1.00 0.00 C ATOM 614 OE1 GLN A 39 -1.063 -5.708 -3.254 1.00 0.00 O ATOM 615 NE2 GLN A 39 -1.266 -4.731 -1.250 1.00 0.00 N ATOM 0 H GLN A 39 -5.389 -2.618 -3.488 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.454 -4.517 -1.308 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.373 -2.702 -2.520 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.087 -3.507 -0.990 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.817 -5.671 -2.344 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.379 -4.698 -3.734 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.871 -4.252 -0.583 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.288 -4.905 -1.018 1.00 0.00 H new ATOM 624 N LYS A 40 -6.128 -2.978 0.497 1.00 0.00 N ATOM 625 CA LYS A 40 -6.321 -2.176 1.684 1.00 0.00 C ATOM 626 C LYS A 40 -5.064 -2.228 2.538 1.00 0.00 C ATOM 627 O LYS A 40 -4.713 -3.269 3.099 1.00 0.00 O ATOM 628 CB LYS A 40 -7.558 -2.629 2.464 1.00 0.00 C ATOM 629 CG LYS A 40 -7.617 -4.120 2.746 1.00 0.00 C ATOM 630 CD LYS A 40 -8.914 -4.481 3.452 1.00 0.00 C ATOM 631 CE LYS A 40 -9.083 -3.705 4.751 1.00 0.00 C ATOM 632 NZ LYS A 40 -10.479 -3.765 5.258 1.00 0.00 N ATOM 0 H LYS A 40 -6.605 -3.879 0.507 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.499 -1.141 1.392 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.590 -2.092 3.412 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.449 -2.343 1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.539 -4.676 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.767 -4.413 3.363 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.757 -4.275 2.793 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.928 -5.550 3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.406 -4.108 5.504 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.800 -2.665 4.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.550 -3.224 6.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.123 -3.357 4.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.742 -4.756 5.435 1.00 0.00 H new ATOM 646 N VAL A 41 -4.383 -1.102 2.621 1.00 0.00 N ATOM 647 CA VAL A 41 -3.098 -1.039 3.289 1.00 0.00 C ATOM 648 C VAL A 41 -3.204 -0.241 4.573 1.00 0.00 C ATOM 649 O VAL A 41 -4.181 0.474 4.797 1.00 0.00 O ATOM 650 CB VAL A 41 -2.009 -0.422 2.382 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.776 -1.296 1.158 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.384 0.991 1.959 1.00 0.00 C ATOM 0 H VAL A 41 -4.700 -0.214 2.232 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.806 -2.063 3.522 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.084 -0.370 2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.006 -0.846 0.531 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.452 -2.287 1.475 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.702 -1.381 0.590 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.600 1.400 1.322 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.324 0.968 1.408 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.497 1.618 2.844 1.00 0.00 H new ATOM 662 N ARG A 42 -2.198 -0.369 5.414 1.00 0.00 N ATOM 663 CA ARG A 42 -2.234 0.221 6.734 1.00 0.00 C ATOM 664 C ARG A 42 -1.678 1.643 6.704 1.00 0.00 C ATOM 665 O ARG A 42 -0.474 1.851 6.569 1.00 0.00 O ATOM 666 CB ARG A 42 -1.446 -0.671 7.694 1.00 0.00 C ATOM 667 CG ARG A 42 -1.564 -0.288 9.155 1.00 0.00 C ATOM 668 CD ARG A 42 -1.026 -1.392 10.051 1.00 0.00 C ATOM 669 NE ARG A 42 0.382 -1.690 9.783 1.00 0.00 N ATOM 670 CZ ARG A 42 0.834 -2.869 9.347 1.00 0.00 C ATOM 671 NH1 ARG A 42 -0.008 -3.874 9.116 1.00 0.00 N ATOM 672 NH2 ARG A 42 2.134 -3.047 9.142 1.00 0.00 N ATOM 0 H ARG A 42 -1.341 -0.880 5.204 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.265 0.290 7.081 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.785 -1.700 7.574 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -0.394 -0.647 7.410 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -1.014 0.635 9.339 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.608 -0.091 9.400 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.140 -1.098 11.094 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.620 -2.295 9.907 1.00 0.00 H new ATOM 0 HE ARG A 42 1.064 -0.948 9.940 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.008 -3.748 9.272 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.347 -4.770 8.783 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.787 -2.284 9.317 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.479 -3.947 8.809 1.00 0.00 H new ATOM 686 N VAL A 43 -2.572 2.612 6.817 1.00 0.00 N ATOM 687 CA VAL A 43 -2.213 4.018 6.724 1.00 0.00 C ATOM 688 C VAL A 43 -2.542 4.745 8.021 1.00 0.00 C ATOM 689 O VAL A 43 -3.188 4.186 8.915 1.00 0.00 O ATOM 690 CB VAL A 43 -2.937 4.713 5.549 1.00 0.00 C ATOM 691 CG1 VAL A 43 -2.511 4.108 4.219 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.450 4.627 5.717 1.00 0.00 C ATOM 0 H VAL A 43 -3.566 2.446 6.976 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.139 4.064 6.545 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.653 5.765 5.553 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.033 4.612 3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.436 4.231 4.091 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.759 3.047 4.206 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.938 5.123 4.878 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.754 3.581 5.747 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.741 5.116 6.647 1.00 0.00 H new ATOM 702 N VAL A 44 -2.090 5.984 8.127 1.00 0.00 N ATOM 703 CA VAL A 44 -2.303 6.772 9.328 1.00 0.00 C ATOM 704 C VAL A 44 -3.427 7.788 9.121 1.00 0.00 C ATOM 705 O VAL A 44 -3.485 8.482 8.107 1.00 0.00 O ATOM 706 CB VAL A 44 -1.005 7.494 9.770 1.00 0.00 C ATOM 707 CG1 VAL A 44 -0.485 8.415 8.675 1.00 0.00 C ATOM 708 CG2 VAL A 44 -1.223 8.264 11.068 1.00 0.00 C ATOM 0 H VAL A 44 -1.572 6.466 7.393 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.595 6.084 10.121 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.248 6.731 9.952 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.426 8.907 9.016 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.269 7.831 7.780 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.239 9.168 8.444 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.297 8.761 11.356 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.005 9.009 10.922 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.523 7.572 11.855 1.00 0.00 H new ATOM 718 N LEU A 45 -4.336 7.844 10.082 1.00 0.00 N ATOM 719 CA LEU A 45 -5.430 8.794 10.043 1.00 0.00 C ATOM 720 C LEU A 45 -5.031 10.080 10.752 1.00 0.00 C ATOM 721 O LEU A 45 -4.326 10.044 11.764 1.00 0.00 O ATOM 722 CB LEU A 45 -6.667 8.204 10.723 1.00 0.00 C ATOM 723 CG LEU A 45 -7.294 6.996 10.026 1.00 0.00 C ATOM 724 CD1 LEU A 45 -8.505 6.506 10.803 1.00 0.00 C ATOM 725 CD2 LEU A 45 -7.683 7.344 8.596 1.00 0.00 C ATOM 0 H LEU A 45 -4.335 7.237 10.902 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.662 9.012 9.000 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -6.397 7.915 11.739 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -7.422 8.986 10.804 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.555 6.195 9.994 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.940 5.646 10.294 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.199 6.216 11.808 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.245 7.304 10.864 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -8.127 6.471 8.117 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.405 8.161 8.604 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.796 7.650 8.042 1.00 0.00 H new ATOM 737 N PRO A 46 -5.498 11.235 10.249 1.00 0.00 N ATOM 738 CA PRO A 46 -5.248 12.535 10.883 1.00 0.00 C ATOM 739 C PRO A 46 -5.844 12.591 12.288 1.00 0.00 C ATOM 740 O PRO A 46 -5.417 13.379 13.134 1.00 0.00 O ATOM 741 CB PRO A 46 -5.952 13.538 9.960 1.00 0.00 C ATOM 742 CG PRO A 46 -6.914 12.729 9.159 1.00 0.00 C ATOM 743 CD PRO A 46 -6.299 11.366 9.021 1.00 0.00 C ATOM 0 HA PRO A 46 -4.184 12.739 11.002 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.468 14.306 10.535 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -5.236 14.049 9.316 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.882 12.671 9.656 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.084 13.181 8.182 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.058 10.587 8.950 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.681 11.292 8.127 1.00 0.00 H new ATOM 751 N ASP A 47 -6.829 11.724 12.520 1.00 0.00 N ATOM 752 CA ASP A 47 -7.487 11.597 13.816 1.00 0.00 C ATOM 753 C ASP A 47 -6.519 11.067 14.869 1.00 0.00 C ATOM 754 O ASP A 47 -6.777 11.165 16.070 1.00 0.00 O ATOM 755 CB ASP A 47 -8.688 10.649 13.703 1.00 0.00 C ATOM 756 CG ASP A 47 -9.727 11.132 12.710 1.00 0.00 C ATOM 757 OD1 ASP A 47 -9.390 11.296 11.518 1.00 0.00 O ATOM 758 OD2 ASP A 47 -10.890 11.334 13.107 1.00 0.00 O ATOM 0 H ASP A 47 -7.193 11.088 11.810 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.828 12.586 14.122 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.338 9.661 13.404 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.152 10.540 14.683 1.00 0.00 H new ATOM 763 N GLY A 48 -5.403 10.515 14.410 1.00 0.00 N ATOM 764 CA GLY A 48 -4.441 9.928 15.319 1.00 0.00 C ATOM 765 C GLY A 48 -4.702 8.455 15.525 1.00 0.00 C ATOM 766 O GLY A 48 -4.588 7.942 16.635 1.00 0.00 O ATOM 0 H GLY A 48 -5.148 10.464 13.424 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -3.434 10.069 14.926 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -4.483 10.444 16.278 1.00 0.00 H new ATOM 770 N THR A 49 -5.053 7.772 14.445 1.00 0.00 N ATOM 771 CA THR A 49 -5.394 6.363 14.507 1.00 0.00 C ATOM 772 C THR A 49 -4.780 5.623 13.320 1.00 0.00 C ATOM 773 O THR A 49 -4.461 6.236 12.300 1.00 0.00 O ATOM 774 CB THR A 49 -6.922 6.164 14.493 1.00 0.00 C ATOM 775 OG1 THR A 49 -7.558 7.182 15.276 1.00 0.00 O ATOM 776 CG2 THR A 49 -7.301 4.800 15.052 1.00 0.00 C ATOM 0 H THR A 49 -5.108 8.177 13.510 1.00 0.00 H new ATOM 0 HA THR A 49 -4.995 5.961 15.439 1.00 0.00 H new ATOM 0 HB THR A 49 -7.257 6.228 13.458 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.529 7.048 15.260 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.385 4.686 15.030 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.842 4.018 14.447 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.948 4.717 16.080 1.00 0.00 H new ATOM 784 N ILE A 50 -4.615 4.316 13.457 1.00 0.00 N ATOM 785 CA ILE A 50 -4.092 3.489 12.380 1.00 0.00 C ATOM 786 C ILE A 50 -5.241 2.743 11.706 1.00 0.00 C ATOM 787 O ILE A 50 -6.034 2.076 12.374 1.00 0.00 O ATOM 788 CB ILE A 50 -3.025 2.480 12.898 1.00 0.00 C ATOM 789 CG1 ILE A 50 -1.711 3.196 13.261 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.761 1.391 11.870 1.00 0.00 C ATOM 791 CD1 ILE A 50 -1.761 3.992 14.552 1.00 0.00 C ATOM 0 H ILE A 50 -4.838 3.802 14.310 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.603 4.141 11.656 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.424 2.017 13.800 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.917 2.453 13.338 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.441 3.867 12.446 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -2.012 0.700 12.256 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.685 0.849 11.668 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -2.396 1.842 10.947 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.793 4.462 14.728 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.529 4.762 14.475 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.997 3.325 15.382 1.00 0.00 H new ATOM 803 N LYS A 51 -5.345 2.872 10.391 1.00 0.00 N ATOM 804 CA LYS A 51 -6.463 2.299 9.657 1.00 0.00 C ATOM 805 C LYS A 51 -5.981 1.587 8.403 1.00 0.00 C ATOM 806 O LYS A 51 -5.020 2.011 7.767 1.00 0.00 O ATOM 807 CB LYS A 51 -7.448 3.408 9.273 1.00 0.00 C ATOM 808 CG LYS A 51 -8.738 2.911 8.642 1.00 0.00 C ATOM 809 CD LYS A 51 -9.643 2.256 9.669 1.00 0.00 C ATOM 810 CE LYS A 51 -10.913 1.708 9.036 1.00 0.00 C ATOM 811 NZ LYS A 51 -10.636 0.598 8.086 1.00 0.00 N ATOM 0 H LYS A 51 -4.669 3.368 9.811 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.960 1.570 10.298 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.693 3.985 10.165 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.957 4.089 8.578 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.261 3.745 8.174 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.506 2.197 7.852 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.105 1.447 10.164 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.905 2.982 10.439 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.583 1.354 9.819 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.431 2.511 8.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.531 0.146 7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.163 0.975 7.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.020 -0.104 8.543 1.00 0.00 H new ATOM 825 N ARG A 52 -6.637 0.494 8.059 1.00 0.00 N ATOM 826 CA ARG A 52 -6.376 -0.176 6.796 1.00 0.00 C ATOM 827 C ARG A 52 -7.415 0.250 5.778 1.00 0.00 C ATOM 828 O ARG A 52 -8.603 -0.045 5.921 1.00 0.00 O ATOM 829 CB ARG A 52 -6.378 -1.695 6.949 1.00 0.00 C ATOM 830 CG ARG A 52 -5.291 -2.213 7.870 1.00 0.00 C ATOM 831 CD ARG A 52 -5.159 -3.717 7.760 1.00 0.00 C ATOM 832 NE ARG A 52 -4.315 -4.272 8.815 1.00 0.00 N ATOM 833 CZ ARG A 52 -3.516 -5.327 8.668 1.00 0.00 C ATOM 834 NH1 ARG A 52 -3.434 -5.957 7.499 1.00 0.00 N ATOM 835 NH2 ARG A 52 -2.804 -5.760 9.701 1.00 0.00 N ATOM 0 H ARG A 52 -7.353 0.051 8.634 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.382 0.114 6.455 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -7.348 -2.012 7.331 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -6.258 -2.151 5.966 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.341 -1.741 7.619 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.520 -1.939 8.900 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -6.148 -4.172 7.810 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.739 -3.974 6.787 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.339 -3.820 9.729 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -3.986 -5.633 6.705 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -2.819 -6.764 7.397 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.871 -5.285 10.601 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.190 -6.568 9.595 1.00 0.00 H new ATOM 849 N MET A 53 -6.961 0.950 4.761 1.00 0.00 N ATOM 850 CA MET A 53 -7.862 1.518 3.767 1.00 0.00 C ATOM 851 C MET A 53 -7.519 1.001 2.381 1.00 0.00 C ATOM 852 O MET A 53 -6.348 0.819 2.049 1.00 0.00 O ATOM 853 CB MET A 53 -7.796 3.047 3.780 1.00 0.00 C ATOM 854 CG MET A 53 -8.078 3.659 5.145 1.00 0.00 C ATOM 855 SD MET A 53 -8.027 5.462 5.141 1.00 0.00 S ATOM 856 CE MET A 53 -9.439 5.845 4.108 1.00 0.00 C ATOM 0 H MET A 53 -5.973 1.143 4.596 1.00 0.00 H new ATOM 0 HA MET A 53 -8.877 1.211 4.021 1.00 0.00 H new ATOM 0 HB2 MET A 53 -6.807 3.362 3.447 1.00 0.00 H new ATOM 0 HB3 MET A 53 -8.514 3.439 3.060 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.059 3.331 5.487 1.00 0.00 H new ATOM 0 HG3 MET A 53 -7.348 3.283 5.862 1.00 0.00 H new ATOM 0 HE1 MET A 53 -9.733 6.883 4.264 1.00 0.00 H new ATOM 0 HE2 MET A 53 -9.175 5.696 3.061 1.00 0.00 H new ATOM 0 HE3 MET A 53 -10.270 5.190 4.370 1.00 0.00 H new ATOM 866 N ARG A 54 -8.549 0.758 1.587 1.00 0.00 N ATOM 867 CA ARG A 54 -8.384 0.242 0.234 1.00 0.00 C ATOM 868 C ARG A 54 -7.683 1.258 -0.659 1.00 0.00 C ATOM 869 O ARG A 54 -8.223 2.328 -0.951 1.00 0.00 O ATOM 870 CB ARG A 54 -9.740 -0.136 -0.364 1.00 0.00 C ATOM 871 CG ARG A 54 -10.355 -1.389 0.244 1.00 0.00 C ATOM 872 CD ARG A 54 -11.756 -1.648 -0.295 1.00 0.00 C ATOM 873 NE ARG A 54 -12.766 -0.821 0.363 1.00 0.00 N ATOM 874 CZ ARG A 54 -13.525 0.082 -0.259 1.00 0.00 C ATOM 875 NH1 ARG A 54 -13.344 0.339 -1.552 1.00 0.00 N ATOM 876 NH2 ARG A 54 -14.456 0.738 0.425 1.00 0.00 N ATOM 0 H ARG A 54 -9.520 0.911 1.859 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.761 -0.651 0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.430 0.697 -0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.624 -0.284 -1.438 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.718 -2.247 0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.396 -1.285 1.328 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.772 -1.453 -1.367 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.006 -2.700 -0.159 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.899 -0.943 1.367 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.621 -0.156 -2.074 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.928 1.031 -2.021 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.586 0.550 1.419 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.040 1.430 -0.044 1.00 0.00 H new ATOM 890 N VAL A 55 -6.477 0.925 -1.079 1.00 0.00 N ATOM 891 CA VAL A 55 -5.706 1.789 -1.949 1.00 0.00 C ATOM 892 C VAL A 55 -5.302 1.025 -3.199 1.00 0.00 C ATOM 893 O VAL A 55 -4.818 -0.105 -3.122 1.00 0.00 O ATOM 894 CB VAL A 55 -4.445 2.346 -1.245 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.702 3.314 -2.152 1.00 0.00 C ATOM 896 CG2 VAL A 55 -4.812 3.030 0.065 1.00 0.00 C ATOM 0 H VAL A 55 -6.008 0.055 -0.828 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.335 2.638 -2.216 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.788 1.505 -1.024 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.820 3.692 -1.636 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.396 2.798 -3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.357 4.147 -2.409 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.909 3.413 0.541 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.495 3.856 -0.135 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.295 2.312 0.728 1.00 0.00 H new ATOM 906 N CYS A 56 -5.534 1.624 -4.350 1.00 0.00 N ATOM 907 CA CYS A 56 -5.187 0.988 -5.611 1.00 0.00 C ATOM 908 C CYS A 56 -3.687 1.105 -5.886 1.00 0.00 C ATOM 909 O CYS A 56 -3.041 2.060 -5.452 1.00 0.00 O ATOM 910 CB CYS A 56 -6.005 1.593 -6.751 1.00 0.00 C ATOM 911 SG CYS A 56 -6.095 3.393 -6.720 1.00 0.00 S ATOM 0 H CYS A 56 -5.959 2.547 -4.441 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.428 -0.073 -5.542 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.572 1.278 -7.701 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -7.017 1.189 -6.712 1.00 0.00 H new ATOM 0 HG CYS A 56 -5.365 3.881 -7.679 1.00 0.00 H new ATOM 917 N THR A 57 -3.144 0.126 -6.603 1.00 0.00 N ATOM 918 CA THR A 57 -1.712 0.055 -6.878 1.00 0.00 C ATOM 919 C THR A 57 -1.199 1.308 -7.597 1.00 0.00 C ATOM 920 O THR A 57 -0.047 1.710 -7.415 1.00 0.00 O ATOM 921 CB THR A 57 -1.395 -1.197 -7.718 1.00 0.00 C ATOM 922 OG1 THR A 57 -1.963 -2.345 -7.077 1.00 0.00 O ATOM 923 CG2 THR A 57 0.107 -1.392 -7.875 1.00 0.00 C ATOM 0 H THR A 57 -3.682 -0.639 -7.009 1.00 0.00 H new ATOM 0 HA THR A 57 -1.200 -0.007 -5.918 1.00 0.00 H new ATOM 0 HB THR A 57 -1.824 -1.066 -8.712 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.767 -3.146 -7.607 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.298 -2.284 -8.472 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.537 -0.523 -8.373 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.563 -1.510 -6.892 1.00 0.00 H new ATOM 931 N SER A 58 -2.056 1.936 -8.391 1.00 0.00 N ATOM 932 CA SER A 58 -1.693 3.166 -9.084 1.00 0.00 C ATOM 933 C SER A 58 -1.327 4.263 -8.079 1.00 0.00 C ATOM 934 O SER A 58 -0.385 5.028 -8.287 1.00 0.00 O ATOM 935 CB SER A 58 -2.847 3.613 -9.982 1.00 0.00 C ATOM 936 OG SER A 58 -4.090 3.498 -9.307 1.00 0.00 O ATOM 0 H SER A 58 -3.007 1.615 -8.571 1.00 0.00 H new ATOM 0 HA SER A 58 -0.818 2.978 -9.706 1.00 0.00 H new ATOM 0 HB2 SER A 58 -2.692 4.646 -10.292 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.863 3.007 -10.888 1.00 0.00 H new ATOM 0 HG SER A 58 -4.813 3.791 -9.900 1.00 0.00 H new ATOM 942 N CYS A 59 -2.067 4.305 -6.981 1.00 0.00 N ATOM 943 CA CYS A 59 -1.808 5.241 -5.905 1.00 0.00 C ATOM 944 C CYS A 59 -0.656 4.751 -5.032 1.00 0.00 C ATOM 945 O CYS A 59 0.141 5.548 -4.529 1.00 0.00 O ATOM 946 CB CYS A 59 -3.075 5.416 -5.067 1.00 0.00 C ATOM 947 SG CYS A 59 -4.413 6.278 -5.927 1.00 0.00 S ATOM 0 H CYS A 59 -2.863 3.690 -6.814 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.523 6.203 -6.331 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.431 4.434 -4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.825 5.967 -4.160 1.00 0.00 H new ATOM 0 HG CYS A 59 -5.248 5.408 -6.413 1.00 0.00 H new ATOM 953 N LEU A 60 -0.570 3.433 -4.866 1.00 0.00 N ATOM 954 CA LEU A 60 0.479 2.816 -4.059 1.00 0.00 C ATOM 955 C LEU A 60 1.865 3.083 -4.636 1.00 0.00 C ATOM 956 O LEU A 60 2.819 3.299 -3.889 1.00 0.00 O ATOM 957 CB LEU A 60 0.254 1.304 -3.950 1.00 0.00 C ATOM 958 CG LEU A 60 -0.951 0.874 -3.111 1.00 0.00 C ATOM 959 CD1 LEU A 60 -1.133 -0.635 -3.175 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.781 1.323 -1.668 1.00 0.00 C ATOM 0 H LEU A 60 -1.220 2.767 -5.284 1.00 0.00 H new ATOM 0 HA LEU A 60 0.429 3.265 -3.067 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.138 0.899 -4.955 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.150 0.851 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.842 1.349 -3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.994 -0.923 -2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.295 -0.938 -4.209 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.240 -1.126 -2.789 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.647 1.009 -1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.120 0.873 -1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.694 2.409 -1.633 1.00 0.00 H new ATOM 972 N LYS A 61 1.966 3.060 -5.962 1.00 0.00 N ATOM 973 CA LYS A 61 3.239 3.273 -6.645 1.00 0.00 C ATOM 974 C LYS A 61 3.832 4.629 -6.271 1.00 0.00 C ATOM 975 O LYS A 61 4.941 4.706 -5.736 1.00 0.00 O ATOM 976 CB LYS A 61 3.048 3.157 -8.168 1.00 0.00 C ATOM 977 CG LYS A 61 4.340 3.241 -8.982 1.00 0.00 C ATOM 978 CD LYS A 61 4.732 4.681 -9.287 1.00 0.00 C ATOM 979 CE LYS A 61 6.073 4.768 -10.007 1.00 0.00 C ATOM 980 NZ LYS A 61 7.194 4.280 -9.159 1.00 0.00 N ATOM 0 H LYS A 61 1.178 2.895 -6.588 1.00 0.00 H new ATOM 0 HA LYS A 61 3.941 2.502 -6.325 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.557 2.209 -8.388 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.375 3.948 -8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.146 2.755 -8.433 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.216 2.694 -9.916 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.960 5.144 -9.901 1.00 0.00 H new ATOM 0 HD3 LYS A 61 4.782 5.248 -8.357 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.031 4.181 -10.925 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.262 5.801 -10.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.100 4.570 -9.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.110 4.686 -8.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.157 3.242 -9.098 1.00 0.00 H new ATOM 994 N SER A 62 3.085 5.689 -6.542 1.00 0.00 N ATOM 995 CA SER A 62 3.553 7.039 -6.268 1.00 0.00 C ATOM 996 C SER A 62 3.638 7.293 -4.765 1.00 0.00 C ATOM 997 O SER A 62 4.489 8.051 -4.296 1.00 0.00 O ATOM 998 CB SER A 62 2.608 8.047 -6.914 1.00 0.00 C ATOM 999 OG SER A 62 2.337 7.690 -8.258 1.00 0.00 O ATOM 0 H SER A 62 2.152 5.640 -6.951 1.00 0.00 H new ATOM 0 HA SER A 62 4.552 7.153 -6.688 1.00 0.00 H new ATOM 0 HB2 SER A 62 1.676 8.093 -6.350 1.00 0.00 H new ATOM 0 HB3 SER A 62 3.051 9.042 -6.879 1.00 0.00 H new ATOM 0 HG SER A 62 1.728 8.347 -8.655 1.00 0.00 H new ATOM 1005 N GLY A 63 2.756 6.644 -4.015 1.00 0.00 N ATOM 1006 CA GLY A 63 2.725 6.832 -2.579 1.00 0.00 C ATOM 1007 C GLY A 63 2.243 8.217 -2.208 1.00 0.00 C ATOM 1008 O GLY A 63 2.752 8.833 -1.271 1.00 0.00 O ATOM 0 H GLY A 63 2.061 5.990 -4.377 1.00 0.00 H new ATOM 0 HA2 GLY A 63 2.071 6.086 -2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.722 6.671 -2.169 1.00 0.00 H new ATOM 1012 N LYS A 64 1.259 8.705 -2.946 1.00 0.00 N ATOM 1013 CA LYS A 64 0.720 10.043 -2.715 1.00 0.00 C ATOM 1014 C LYS A 64 -0.460 10.000 -1.748 1.00 0.00 C ATOM 1015 O LYS A 64 -1.227 10.956 -1.635 1.00 0.00 O ATOM 1016 CB LYS A 64 0.332 10.707 -4.049 1.00 0.00 C ATOM 1017 CG LYS A 64 -0.441 9.814 -5.021 1.00 0.00 C ATOM 1018 CD LYS A 64 -1.903 9.643 -4.631 1.00 0.00 C ATOM 1019 CE LYS A 64 -2.664 10.962 -4.668 1.00 0.00 C ATOM 1020 NZ LYS A 64 -2.612 11.606 -6.010 1.00 0.00 N ATOM 0 H LYS A 64 0.815 8.197 -3.711 1.00 0.00 H new ATOM 0 HA LYS A 64 1.497 10.651 -2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.270 11.590 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.241 11.052 -4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.385 10.241 -6.022 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.035 8.835 -5.065 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.377 8.932 -5.308 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.963 9.218 -3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.704 10.787 -4.391 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -2.246 11.641 -3.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.301 12.384 -6.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.657 11.981 -6.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -2.842 10.903 -6.741 1.00 0.00 H new ATOM 1034 N VAL A 65 -0.591 8.880 -1.055 1.00 0.00 N ATOM 1035 CA VAL A 65 -1.603 8.729 -0.024 1.00 0.00 C ATOM 1036 C VAL A 65 -0.977 8.967 1.346 1.00 0.00 C ATOM 1037 O VAL A 65 0.248 9.015 1.474 1.00 0.00 O ATOM 1038 CB VAL A 65 -2.256 7.328 -0.063 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -2.978 7.108 -1.380 1.00 0.00 C ATOM 1040 CG2 VAL A 65 -1.219 6.241 0.162 1.00 0.00 C ATOM 0 H VAL A 65 -0.004 8.057 -1.190 1.00 0.00 H new ATOM 0 HA VAL A 65 -2.384 9.466 -0.210 1.00 0.00 H new ATOM 0 HB VAL A 65 -2.987 7.275 0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.430 6.116 -1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.756 7.862 -1.499 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.267 7.188 -2.202 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -1.703 5.265 0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -0.460 6.295 -0.618 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -0.750 6.382 1.136 1.00 0.00 H new ATOM 1050 N LYS A 66 -1.808 9.108 2.368 1.00 0.00 N ATOM 1051 CA LYS A 66 -1.314 9.371 3.714 1.00 0.00 C ATOM 1052 C LYS A 66 -0.802 8.084 4.359 1.00 0.00 C ATOM 1053 O LYS A 66 -1.512 7.420 5.112 1.00 0.00 O ATOM 1054 CB LYS A 66 -2.416 10.017 4.562 1.00 0.00 C ATOM 1055 CG LYS A 66 -2.929 11.323 3.970 1.00 0.00 C ATOM 1056 CD LYS A 66 -4.051 11.928 4.801 1.00 0.00 C ATOM 1057 CE LYS A 66 -4.570 13.211 4.167 1.00 0.00 C ATOM 1058 NZ LYS A 66 -5.690 13.805 4.943 1.00 0.00 N ATOM 0 H LYS A 66 -2.823 9.045 2.293 1.00 0.00 H new ATOM 0 HA LYS A 66 -0.478 10.067 3.654 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.247 9.318 4.663 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.033 10.204 5.565 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -2.107 12.035 3.899 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -3.286 11.145 2.955 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -4.866 11.210 4.896 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -3.690 12.136 5.808 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -3.757 13.933 4.094 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -4.904 13.003 3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -6.012 14.676 4.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -6.477 13.127 4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -5.365 14.028 5.906 1.00 0.00 H new ATOM 1072 N LYS A 67 0.429 7.728 4.020 1.00 0.00 N ATOM 1073 CA LYS A 67 1.044 6.494 4.496 1.00 0.00 C ATOM 1074 C LYS A 67 1.613 6.661 5.899 1.00 0.00 C ATOM 1075 O LYS A 67 2.140 7.718 6.243 1.00 0.00 O ATOM 1076 CB LYS A 67 2.165 6.066 3.543 1.00 0.00 C ATOM 1077 CG LYS A 67 1.688 5.713 2.141 1.00 0.00 C ATOM 1078 CD LYS A 67 2.857 5.494 1.190 1.00 0.00 C ATOM 1079 CE LYS A 67 3.805 4.415 1.693 1.00 0.00 C ATOM 1080 NZ LYS A 67 4.961 4.216 0.779 1.00 0.00 N ATOM 0 H LYS A 67 1.029 8.283 3.410 1.00 0.00 H new ATOM 0 HA LYS A 67 0.270 5.728 4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.896 6.871 3.474 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.679 5.204 3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 67 1.076 4.812 2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 67 1.053 6.513 1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 67 2.478 5.214 0.207 1.00 0.00 H new ATOM 0 HD3 LYS A 67 3.404 6.429 1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 67 4.169 4.686 2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 67 3.261 3.476 1.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 5.581 3.473 1.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 4.616 3.932 -0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 5.496 5.104 0.697 1.00 0.00 H new ATOM 1094 N TYR A 68 1.512 5.612 6.700 1.00 0.00 N ATOM 1095 CA TYR A 68 2.096 5.613 8.029 1.00 0.00 C ATOM 1096 C TYR A 68 3.514 5.058 7.975 1.00 0.00 C ATOM 1097 O TYR A 68 3.710 3.862 7.768 1.00 0.00 O ATOM 1098 CB TYR A 68 1.247 4.785 9.002 1.00 0.00 C ATOM 1099 CG TYR A 68 1.843 4.685 10.390 1.00 0.00 C ATOM 1100 CD1 TYR A 68 1.989 5.814 11.184 1.00 0.00 C ATOM 1101 CD2 TYR A 68 2.268 3.465 10.900 1.00 0.00 C ATOM 1102 CE1 TYR A 68 2.543 5.732 12.446 1.00 0.00 C ATOM 1103 CE2 TYR A 68 2.823 3.374 12.163 1.00 0.00 C ATOM 1104 CZ TYR A 68 2.956 4.510 12.934 1.00 0.00 C ATOM 1105 OH TYR A 68 3.505 4.428 14.197 1.00 0.00 O ATOM 0 H TYR A 68 1.030 4.748 6.451 1.00 0.00 H new ATOM 0 HA TYR A 68 2.125 6.641 8.389 1.00 0.00 H new ATOM 0 HB2 TYR A 68 0.254 5.228 9.073 1.00 0.00 H new ATOM 0 HB3 TYR A 68 1.120 3.781 8.597 1.00 0.00 H new ATOM 0 HD1 TYR A 68 1.664 6.773 10.808 1.00 0.00 H new ATOM 0 HD2 TYR A 68 2.163 2.573 10.300 1.00 0.00 H new ATOM 0 HE1 TYR A 68 2.653 6.621 13.049 1.00 0.00 H new ATOM 0 HE2 TYR A 68 3.151 2.418 12.544 1.00 0.00 H new ATOM 0 HH TYR A 68 3.743 3.497 14.390 1.00 0.00 H new