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 10 CYS SG : rot 10:sc= 1.27 USER MOD Set 1.2: A 56 CYS SG : rot -70:sc= 0.623 USER MOD Set 1.3: A 59 CYS SG : rot 140:sc= 1.07 USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= 1.28 (180deg=0.866) USER MOD Single : A 13 CYS SG : rot 170:sc= -0.0777 USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.018 (180deg=-0.233) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -2.17! K(o=-2.2!,f=-0.0098) USER MOD Single : A 40 LYS NZ :NH3+ 162:sc= -0.0475 (180deg=-0.343) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 158:sc= -0.237 (180deg=-1) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0.00393 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 76:sc= 0.263 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -14.844 -2.228 -4.349 1.00 0.00 N ATOM 109 CA LYS A 8 -14.802 -0.801 -4.066 1.00 0.00 C ATOM 110 C LYS A 8 -13.830 -0.091 -4.992 1.00 0.00 C ATOM 111 O LYS A 8 -13.012 -0.724 -5.657 1.00 0.00 O ATOM 112 CB LYS A 8 -14.384 -0.528 -2.623 1.00 0.00 C ATOM 113 CG LYS A 8 -15.545 -0.280 -1.677 1.00 0.00 C ATOM 114 CD LYS A 8 -15.123 0.636 -0.542 1.00 0.00 C ATOM 115 CE LYS A 8 -16.279 0.964 0.385 1.00 0.00 C ATOM 116 NZ LYS A 8 -15.945 2.105 1.276 1.00 0.00 N ATOM 0 HA LYS A 8 -15.811 -0.420 -4.227 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.806 -1.377 -2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.724 0.339 -2.605 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -16.376 0.167 -2.222 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -15.901 -1.228 -1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.324 0.162 0.028 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.716 1.559 -0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -17.164 1.206 -0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -16.526 0.089 0.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.686 2.210 1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.032 1.927 1.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.883 2.978 0.714 1.00 0.00 H new ATOM 130 N ARG A 9 -13.930 1.224 -5.029 1.00 0.00 N ATOM 131 CA ARG A 9 -12.958 2.046 -5.723 1.00 0.00 C ATOM 132 C ARG A 9 -11.863 2.432 -4.740 1.00 0.00 C ATOM 133 O ARG A 9 -12.000 2.192 -3.538 1.00 0.00 O ATOM 134 CB ARG A 9 -13.623 3.306 -6.282 1.00 0.00 C ATOM 135 CG ARG A 9 -14.877 3.024 -7.090 1.00 0.00 C ATOM 136 CD ARG A 9 -15.594 4.304 -7.485 1.00 0.00 C ATOM 137 NE ARG A 9 -16.873 4.039 -8.149 1.00 0.00 N ATOM 138 CZ ARG A 9 -17.847 4.939 -8.282 1.00 0.00 C ATOM 139 NH1 ARG A 9 -17.702 6.164 -7.796 1.00 0.00 N ATOM 140 NH2 ARG A 9 -18.972 4.608 -8.903 1.00 0.00 N ATOM 0 H ARG A 9 -14.682 1.749 -4.582 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.535 1.486 -6.557 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.875 3.971 -5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.907 3.836 -6.911 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.613 2.464 -7.987 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.551 2.395 -6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.767 4.911 -6.596 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.955 4.886 -8.149 1.00 0.00 H new ATOM 0 HE ARG A 9 -17.028 3.107 -8.534 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.840 6.424 -7.316 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -18.452 6.847 -7.902 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -19.090 3.667 -9.277 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.719 5.295 -9.006 1.00 0.00 H new ATOM 154 N CYS A 10 -10.790 3.030 -5.233 1.00 0.00 N ATOM 155 CA CYS A 10 -9.715 3.489 -4.360 1.00 0.00 C ATOM 156 C CYS A 10 -10.263 4.503 -3.363 1.00 0.00 C ATOM 157 O CYS A 10 -10.703 5.583 -3.752 1.00 0.00 O ATOM 158 CB CYS A 10 -8.582 4.121 -5.172 1.00 0.00 C ATOM 159 SG CYS A 10 -7.196 4.713 -4.175 1.00 0.00 S ATOM 0 H CYS A 10 -10.638 3.209 -6.226 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.314 2.628 -3.825 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.212 3.388 -5.889 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.984 4.955 -5.747 1.00 0.00 H new ATOM 0 HG CYS A 10 -7.334 4.298 -2.951 1.00 0.00 H new ATOM 165 N GLU A 11 -10.226 4.156 -2.084 1.00 0.00 N ATOM 166 CA GLU A 11 -10.812 4.995 -1.044 1.00 0.00 C ATOM 167 C GLU A 11 -9.977 6.256 -0.801 1.00 0.00 C ATOM 168 O GLU A 11 -10.339 7.105 0.013 1.00 0.00 O ATOM 169 CB GLU A 11 -10.985 4.190 0.254 1.00 0.00 C ATOM 170 CG GLU A 11 -11.821 2.929 0.069 1.00 0.00 C ATOM 171 CD GLU A 11 -12.166 2.243 1.374 1.00 0.00 C ATOM 172 OE1 GLU A 11 -11.281 1.591 1.961 1.00 0.00 O ATOM 173 OE2 GLU A 11 -13.337 2.329 1.809 1.00 0.00 O ATOM 0 H GLU A 11 -9.796 3.298 -1.740 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.795 5.320 -1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.002 3.914 0.637 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.455 4.823 1.007 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.743 3.186 -0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.277 2.231 -0.568 1.00 0.00 H new ATOM 180 N VAL A 12 -8.866 6.374 -1.518 1.00 0.00 N ATOM 181 CA VAL A 12 -8.042 7.576 -1.474 1.00 0.00 C ATOM 182 C VAL A 12 -8.478 8.567 -2.552 1.00 0.00 C ATOM 183 O VAL A 12 -8.949 9.668 -2.253 1.00 0.00 O ATOM 184 CB VAL A 12 -6.547 7.246 -1.674 1.00 0.00 C ATOM 185 CG1 VAL A 12 -5.715 8.517 -1.751 1.00 0.00 C ATOM 186 CG2 VAL A 12 -6.041 6.349 -0.559 1.00 0.00 C ATOM 0 H VAL A 12 -8.513 5.647 -2.141 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.176 8.020 -0.488 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.445 6.713 -2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.666 8.257 -1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.055 9.124 -2.590 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.828 9.082 -0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.986 6.129 -0.720 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.165 6.854 0.399 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.609 5.419 -0.554 1.00 0.00 H new ATOM 196 N CYS A 13 -8.325 8.163 -3.806 1.00 0.00 N ATOM 197 CA CYS A 13 -8.606 9.041 -4.935 1.00 0.00 C ATOM 198 C CYS A 13 -10.029 8.838 -5.450 1.00 0.00 C ATOM 199 O CYS A 13 -10.810 9.785 -5.536 1.00 0.00 O ATOM 200 CB CYS A 13 -7.592 8.779 -6.053 1.00 0.00 C ATOM 201 SG CYS A 13 -7.786 9.834 -7.510 1.00 0.00 S ATOM 0 H CYS A 13 -8.007 7.230 -4.068 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.518 10.075 -4.601 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.587 8.916 -5.653 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.673 7.737 -6.362 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.761 9.682 -8.296 1.00 0.00 H new ATOM 207 N GLY A 14 -10.364 7.597 -5.772 1.00 0.00 N ATOM 208 CA GLY A 14 -11.663 7.304 -6.347 1.00 0.00 C ATOM 209 C GLY A 14 -11.557 6.530 -7.645 1.00 0.00 C ATOM 210 O GLY A 14 -12.566 6.236 -8.282 1.00 0.00 O ATOM 0 H GLY A 14 -9.759 6.786 -5.645 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.253 6.731 -5.632 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.197 8.237 -6.526 1.00 0.00 H new ATOM 214 N LYS A 15 -10.332 6.196 -8.039 1.00 0.00 N ATOM 215 CA LYS A 15 -10.098 5.431 -9.257 1.00 0.00 C ATOM 216 C LYS A 15 -10.222 3.937 -8.987 1.00 0.00 C ATOM 217 O LYS A 15 -10.286 3.511 -7.835 1.00 0.00 O ATOM 218 CB LYS A 15 -8.712 5.746 -9.826 1.00 0.00 C ATOM 219 CG LYS A 15 -8.544 7.194 -10.251 1.00 0.00 C ATOM 220 CD LYS A 15 -7.169 7.448 -10.844 1.00 0.00 C ATOM 221 CE LYS A 15 -7.022 8.885 -11.322 1.00 0.00 C ATOM 222 NZ LYS A 15 -7.979 9.215 -12.413 1.00 0.00 N ATOM 0 H LYS A 15 -9.484 6.445 -7.530 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.854 5.716 -9.988 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.958 5.506 -9.077 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.525 5.100 -10.684 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.309 7.450 -10.984 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.696 7.846 -9.391 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.405 7.232 -10.097 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.001 6.767 -11.679 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.181 9.563 -10.484 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.003 9.047 -11.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.684 10.097 -12.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.990 8.443 -13.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.932 9.335 -12.014 1.00 0.00 H new ATOM 236 N ALA A 16 -10.240 3.146 -10.049 1.00 0.00 N ATOM 237 CA ALA A 16 -10.378 1.704 -9.918 1.00 0.00 C ATOM 238 C ALA A 16 -9.037 1.010 -10.136 1.00 0.00 C ATOM 239 O ALA A 16 -8.231 1.446 -10.965 1.00 0.00 O ATOM 240 CB ALA A 16 -11.414 1.180 -10.905 1.00 0.00 C ATOM 0 H ALA A 16 -10.161 3.478 -11.010 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.716 1.483 -8.906 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.507 0.099 -10.796 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.377 1.649 -10.705 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.100 1.416 -11.922 1.00 0.00 H new ATOM 246 N PRO A 17 -8.774 -0.074 -9.389 1.00 0.00 N ATOM 247 CA PRO A 17 -7.541 -0.842 -9.519 1.00 0.00 C ATOM 248 C PRO A 17 -7.610 -1.862 -10.651 1.00 0.00 C ATOM 249 O PRO A 17 -7.810 -3.053 -10.420 1.00 0.00 O ATOM 250 CB PRO A 17 -7.434 -1.532 -8.159 1.00 0.00 C ATOM 251 CG PRO A 17 -8.849 -1.743 -7.732 1.00 0.00 C ATOM 252 CD PRO A 17 -9.661 -0.629 -8.347 1.00 0.00 C ATOM 0 HA PRO A 17 -6.681 -0.220 -9.767 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.898 -2.478 -8.235 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.892 -0.915 -7.443 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.212 -2.715 -8.065 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.931 -1.727 -6.645 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -10.592 -1.002 -8.773 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.928 0.125 -7.607 1.00 0.00 H new ATOM 260 N ARG A 18 -7.469 -1.383 -11.881 1.00 0.00 N ATOM 261 CA ARG A 18 -7.499 -2.261 -13.046 1.00 0.00 C ATOM 262 C ARG A 18 -6.149 -2.944 -13.223 1.00 0.00 C ATOM 263 O ARG A 18 -6.066 -4.094 -13.658 1.00 0.00 O ATOM 264 CB ARG A 18 -7.841 -1.466 -14.309 1.00 0.00 C ATOM 265 CG ARG A 18 -8.261 -2.333 -15.486 1.00 0.00 C ATOM 266 CD ARG A 18 -7.493 -1.977 -16.750 1.00 0.00 C ATOM 267 NE ARG A 18 -6.123 -2.485 -16.719 1.00 0.00 N ATOM 268 CZ ARG A 18 -5.146 -2.059 -17.521 1.00 0.00 C ATOM 269 NH1 ARG A 18 -5.361 -1.077 -18.387 1.00 0.00 N ATOM 270 NH2 ARG A 18 -3.944 -2.612 -17.451 1.00 0.00 N ATOM 0 H ARG A 18 -7.333 -0.396 -12.098 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.267 -3.017 -12.886 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.645 -0.767 -14.080 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.974 -0.872 -14.599 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.095 -3.382 -15.243 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.330 -2.213 -15.664 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.012 -2.386 -17.617 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.475 -0.894 -16.871 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.899 -3.213 -16.040 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.281 -0.640 -18.444 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.606 -0.759 -18.995 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.766 -3.363 -16.784 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.196 -2.287 -18.064 1.00 0.00 H new ATOM 560 N PRO A 36 -11.601 -8.890 -5.454 1.00 0.00 N ATOM 561 CA PRO A 36 -10.947 -8.800 -6.760 1.00 0.00 C ATOM 562 C PRO A 36 -10.136 -7.516 -6.887 1.00 0.00 C ATOM 563 O PRO A 36 -10.694 -6.440 -7.130 1.00 0.00 O ATOM 564 CB PRO A 36 -12.111 -8.808 -7.761 1.00 0.00 C ATOM 565 CG PRO A 36 -13.263 -9.378 -7.010 1.00 0.00 C ATOM 566 CD PRO A 36 -13.067 -8.975 -5.578 1.00 0.00 C ATOM 0 HA PRO A 36 -10.241 -9.614 -6.925 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.332 -7.802 -8.117 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.874 -9.412 -8.637 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.208 -8.996 -7.397 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.294 -10.463 -7.109 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.546 -8.021 -5.358 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.488 -9.709 -4.891 1.00 0.00 H new ATOM 574 N ASN A 37 -8.824 -7.646 -6.692 1.00 0.00 N ATOM 575 CA ASN A 37 -7.899 -6.510 -6.689 1.00 0.00 C ATOM 576 C ASN A 37 -8.104 -5.673 -5.430 1.00 0.00 C ATOM 577 O ASN A 37 -8.671 -6.158 -4.453 1.00 0.00 O ATOM 578 CB ASN A 37 -8.048 -5.646 -7.952 1.00 0.00 C ATOM 579 CG ASN A 37 -7.675 -6.389 -9.220 1.00 0.00 C ATOM 580 OD1 ASN A 37 -6.506 -6.446 -9.602 1.00 0.00 O ATOM 581 ND2 ASN A 37 -8.667 -6.955 -9.889 1.00 0.00 N ATOM 0 H ASN A 37 -8.370 -8.545 -6.531 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.883 -6.905 -6.691 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.078 -5.299 -8.030 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.420 -4.760 -7.857 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.476 -7.461 -10.754 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.623 -6.885 -9.540 1.00 0.00 H new ATOM 588 N LEU A 38 -7.635 -4.424 -5.465 1.00 0.00 N ATOM 589 CA LEU A 38 -7.651 -3.530 -4.301 1.00 0.00 C ATOM 590 C LEU A 38 -6.626 -3.962 -3.264 1.00 0.00 C ATOM 591 O LEU A 38 -6.651 -5.084 -2.759 1.00 0.00 O ATOM 592 CB LEU A 38 -9.038 -3.450 -3.648 1.00 0.00 C ATOM 593 CG LEU A 38 -10.055 -2.580 -4.373 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.446 -2.832 -3.817 1.00 0.00 C ATOM 595 CD2 LEU A 38 -9.688 -1.108 -4.241 1.00 0.00 C ATOM 0 H LEU A 38 -7.232 -4.002 -6.302 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.393 -2.538 -4.672 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.441 -4.459 -3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.921 -3.072 -2.632 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.048 -2.841 -5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.167 -2.205 -4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.709 -3.881 -3.955 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.462 -2.591 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -10.426 -0.501 -4.765 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -9.672 -0.830 -3.187 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.703 -0.938 -4.676 1.00 0.00 H new ATOM 607 N GLN A 39 -5.721 -3.064 -2.943 1.00 0.00 N ATOM 608 CA GLN A 39 -4.706 -3.345 -1.953 1.00 0.00 C ATOM 609 C GLN A 39 -5.129 -2.749 -0.618 1.00 0.00 C ATOM 610 O GLN A 39 -4.960 -1.551 -0.382 1.00 0.00 O ATOM 611 CB GLN A 39 -3.357 -2.763 -2.381 1.00 0.00 C ATOM 612 CG GLN A 39 -3.008 -2.980 -3.853 1.00 0.00 C ATOM 613 CD GLN A 39 -2.373 -4.330 -4.162 1.00 0.00 C ATOM 614 OE1 GLN A 39 -1.543 -4.429 -5.063 1.00 0.00 O ATOM 615 NE2 GLN A 39 -2.755 -5.372 -3.443 1.00 0.00 N ATOM 0 H GLN A 39 -5.668 -2.132 -3.354 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.596 -4.425 -1.855 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.356 -1.693 -2.175 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.574 -3.206 -1.766 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.916 -2.876 -4.447 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.326 -2.191 -4.171 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.446 -5.255 -2.702 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.358 -6.293 -3.629 1.00 0.00 H new ATOM 624 N LYS A 40 -5.720 -3.573 0.236 1.00 0.00 N ATOM 625 CA LYS A 40 -6.109 -3.116 1.560 1.00 0.00 C ATOM 626 C LYS A 40 -4.863 -2.985 2.430 1.00 0.00 C ATOM 627 O LYS A 40 -4.227 -3.979 2.790 1.00 0.00 O ATOM 628 CB LYS A 40 -7.140 -4.066 2.196 1.00 0.00 C ATOM 629 CG LYS A 40 -6.651 -5.498 2.380 1.00 0.00 C ATOM 630 CD LYS A 40 -7.703 -6.376 3.044 1.00 0.00 C ATOM 631 CE LYS A 40 -7.137 -7.737 3.423 1.00 0.00 C ATOM 632 NZ LYS A 40 -6.092 -7.626 4.479 1.00 0.00 N ATOM 0 H LYS A 40 -5.938 -4.550 0.038 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.588 -2.140 1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.432 -3.667 3.168 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.036 -4.078 1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.387 -5.919 1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.744 -5.497 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.083 -5.878 3.936 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.548 -6.508 2.368 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.943 -8.381 3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.712 -8.213 2.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.949 -8.555 4.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.199 -7.306 4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.397 -6.940 5.199 1.00 0.00 H new ATOM 646 N VAL A 41 -4.500 -1.755 2.743 1.00 0.00 N ATOM 647 CA VAL A 41 -3.265 -1.490 3.462 1.00 0.00 C ATOM 648 C VAL A 41 -3.521 -0.729 4.751 1.00 0.00 C ATOM 649 O VAL A 41 -4.598 -0.171 4.961 1.00 0.00 O ATOM 650 CB VAL A 41 -2.262 -0.694 2.599 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.805 -1.519 1.407 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.870 0.622 2.136 1.00 0.00 C ATOM 0 H VAL A 41 -5.042 -0.923 2.511 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.835 -2.463 3.701 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.391 -0.469 3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.099 -0.939 0.812 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.321 -2.430 1.759 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.667 -1.780 0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.145 1.165 1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.762 0.422 1.542 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.140 1.223 3.004 1.00 0.00 H new ATOM 662 N ARG A 42 -2.523 -0.730 5.615 1.00 0.00 N ATOM 663 CA ARG A 42 -2.586 -0.003 6.867 1.00 0.00 C ATOM 664 C ARG A 42 -1.839 1.314 6.727 1.00 0.00 C ATOM 665 O ARG A 42 -0.612 1.332 6.595 1.00 0.00 O ATOM 666 CB ARG A 42 -1.984 -0.855 7.993 1.00 0.00 C ATOM 667 CG ARG A 42 -1.855 -0.136 9.326 1.00 0.00 C ATOM 668 CD ARG A 42 -1.325 -1.069 10.408 1.00 0.00 C ATOM 669 NE ARG A 42 -0.052 -1.688 10.028 1.00 0.00 N ATOM 670 CZ ARG A 42 0.174 -3.006 10.051 1.00 0.00 C ATOM 671 NH1 ARG A 42 -0.771 -3.842 10.475 1.00 0.00 N ATOM 672 NH2 ARG A 42 1.351 -3.485 9.670 1.00 0.00 N ATOM 0 H ARG A 42 -1.648 -1.234 5.468 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.625 0.211 7.116 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.603 -1.742 8.131 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -0.997 -1.200 7.683 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -1.185 0.717 9.218 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.827 0.257 9.625 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.194 -0.511 11.335 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.061 -1.848 10.607 1.00 0.00 H new ATOM 0 HE ARG A 42 0.707 -1.077 9.728 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.672 -3.478 10.784 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.594 -4.846 10.491 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.084 -2.848 9.359 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.522 -4.490 9.688 1.00 0.00 H new ATOM 686 N VAL A 43 -2.582 2.407 6.719 1.00 0.00 N ATOM 687 CA VAL A 43 -1.993 3.723 6.553 1.00 0.00 C ATOM 688 C VAL A 43 -2.056 4.508 7.851 1.00 0.00 C ATOM 689 O VAL A 43 -2.825 4.169 8.756 1.00 0.00 O ATOM 690 CB VAL A 43 -2.695 4.530 5.438 1.00 0.00 C ATOM 691 CG1 VAL A 43 -2.502 3.856 4.090 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.178 4.712 5.746 1.00 0.00 C ATOM 0 H VAL A 43 -3.596 2.408 6.826 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.952 3.570 6.267 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.239 5.519 5.396 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.003 4.438 3.317 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.438 3.793 3.864 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.927 2.853 4.121 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.648 5.283 4.946 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.656 3.735 5.824 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.291 5.248 6.689 1.00 0.00 H new ATOM 702 N VAL A 44 -1.241 5.546 7.943 1.00 0.00 N ATOM 703 CA VAL A 44 -1.232 6.398 9.123 1.00 0.00 C ATOM 704 C VAL A 44 -1.893 7.747 8.820 1.00 0.00 C ATOM 705 O VAL A 44 -1.573 8.408 7.832 1.00 0.00 O ATOM 706 CB VAL A 44 0.208 6.612 9.667 1.00 0.00 C ATOM 707 CG1 VAL A 44 1.116 7.227 8.608 1.00 0.00 C ATOM 708 CG2 VAL A 44 0.192 7.479 10.920 1.00 0.00 C ATOM 0 H VAL A 44 -0.578 5.819 7.217 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.807 5.889 9.897 1.00 0.00 H new ATOM 0 HB VAL A 44 0.609 5.632 9.928 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.116 7.364 9.021 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.168 6.565 7.744 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.715 8.193 8.301 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.211 7.614 11.282 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.242 8.451 10.684 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.405 6.993 11.691 1.00 0.00 H new ATOM 718 N LEU A 45 -2.831 8.141 9.666 1.00 0.00 N ATOM 719 CA LEU A 45 -3.527 9.406 9.501 1.00 0.00 C ATOM 720 C LEU A 45 -2.768 10.522 10.212 1.00 0.00 C ATOM 721 O LEU A 45 -2.091 10.275 11.210 1.00 0.00 O ATOM 722 CB LEU A 45 -4.953 9.296 10.037 1.00 0.00 C ATOM 723 CG LEU A 45 -5.849 8.301 9.288 1.00 0.00 C ATOM 724 CD1 LEU A 45 -7.264 8.311 9.845 1.00 0.00 C ATOM 725 CD2 LEU A 45 -5.863 8.606 7.800 1.00 0.00 C ATOM 0 H LEU A 45 -3.129 7.600 10.478 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.576 9.647 8.439 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.910 9.005 11.087 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.417 10.281 9.998 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.434 7.304 9.434 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.877 7.596 9.295 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.242 8.035 10.899 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.689 9.309 9.741 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.504 7.889 7.288 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.245 9.614 7.639 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.850 8.534 7.404 1.00 0.00 H new ATOM 737 N PRO A 46 -2.893 11.766 9.715 1.00 0.00 N ATOM 738 CA PRO A 46 -2.111 12.917 10.198 1.00 0.00 C ATOM 739 C PRO A 46 -2.243 13.164 11.701 1.00 0.00 C ATOM 740 O PRO A 46 -1.301 13.608 12.356 1.00 0.00 O ATOM 741 CB PRO A 46 -2.694 14.106 9.419 1.00 0.00 C ATOM 742 CG PRO A 46 -3.995 13.624 8.879 1.00 0.00 C ATOM 743 CD PRO A 46 -3.812 12.157 8.633 1.00 0.00 C ATOM 0 HA PRO A 46 -1.045 12.752 10.040 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.834 14.970 10.068 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.025 14.415 8.616 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -4.804 13.805 9.587 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.255 14.146 7.958 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.756 11.615 8.687 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.387 11.960 7.649 1.00 0.00 H new ATOM 751 N ASP A 47 -3.413 12.861 12.243 1.00 0.00 N ATOM 752 CA ASP A 47 -3.694 13.116 13.651 1.00 0.00 C ATOM 753 C ASP A 47 -3.139 11.998 14.535 1.00 0.00 C ATOM 754 O ASP A 47 -3.204 12.066 15.762 1.00 0.00 O ATOM 755 CB ASP A 47 -5.205 13.271 13.856 1.00 0.00 C ATOM 756 CG ASP A 47 -5.562 13.680 15.270 1.00 0.00 C ATOM 757 OD1 ASP A 47 -5.127 14.765 15.710 1.00 0.00 O ATOM 758 OD2 ASP A 47 -6.297 12.932 15.941 1.00 0.00 O ATOM 0 H ASP A 47 -4.186 12.437 11.729 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.199 14.042 13.943 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.588 14.016 13.159 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.699 12.329 13.619 1.00 0.00 H new ATOM 763 N GLY A 48 -2.566 10.983 13.906 1.00 0.00 N ATOM 764 CA GLY A 48 -2.010 9.872 14.649 1.00 0.00 C ATOM 765 C GLY A 48 -2.989 8.728 14.788 1.00 0.00 C ATOM 766 O GLY A 48 -3.120 8.133 15.860 1.00 0.00 O ATOM 0 H GLY A 48 -2.476 10.909 12.893 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.109 9.518 14.148 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.711 10.214 15.640 1.00 0.00 H new ATOM 770 N THR A 49 -3.688 8.425 13.709 1.00 0.00 N ATOM 771 CA THR A 49 -4.648 7.340 13.710 1.00 0.00 C ATOM 772 C THR A 49 -4.189 6.231 12.768 1.00 0.00 C ATOM 773 O THR A 49 -3.511 6.494 11.774 1.00 0.00 O ATOM 774 CB THR A 49 -6.038 7.827 13.267 1.00 0.00 C ATOM 775 OG1 THR A 49 -6.210 9.213 13.608 1.00 0.00 O ATOM 776 CG2 THR A 49 -7.136 7.006 13.924 1.00 0.00 C ATOM 0 H THR A 49 -3.607 8.917 12.819 1.00 0.00 H new ATOM 0 HA THR A 49 -4.715 6.959 14.729 1.00 0.00 H new ATOM 0 HB THR A 49 -6.108 7.706 12.186 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.097 9.513 13.320 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.109 7.370 13.595 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.026 5.959 13.642 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.061 7.100 15.007 1.00 0.00 H new ATOM 784 N ILE A 50 -4.556 5.008 13.088 1.00 0.00 N ATOM 785 CA ILE A 50 -4.218 3.861 12.259 1.00 0.00 C ATOM 786 C ILE A 50 -5.466 3.384 11.534 1.00 0.00 C ATOM 787 O ILE A 50 -6.466 3.034 12.165 1.00 0.00 O ATOM 788 CB ILE A 50 -3.615 2.691 13.086 1.00 0.00 C ATOM 789 CG1 ILE A 50 -2.242 3.061 13.669 1.00 0.00 C ATOM 790 CG2 ILE A 50 -3.493 1.431 12.237 1.00 0.00 C ATOM 791 CD1 ILE A 50 -2.291 4.001 14.859 1.00 0.00 C ATOM 0 H ILE A 50 -5.094 4.777 13.924 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.458 4.179 11.545 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.298 2.497 13.913 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.730 2.146 13.967 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.641 3.521 12.884 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -3.069 0.627 12.838 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -4.480 1.136 11.880 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -2.843 1.628 11.384 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.277 4.206 15.203 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.770 4.935 14.565 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.861 3.538 15.665 1.00 0.00 H new ATOM 803 N LYS A 51 -5.422 3.381 10.213 1.00 0.00 N ATOM 804 CA LYS A 51 -6.602 3.049 9.435 1.00 0.00 C ATOM 805 C LYS A 51 -6.285 2.047 8.335 1.00 0.00 C ATOM 806 O LYS A 51 -5.246 2.128 7.681 1.00 0.00 O ATOM 807 CB LYS A 51 -7.200 4.323 8.830 1.00 0.00 C ATOM 808 CG LYS A 51 -8.556 4.134 8.159 1.00 0.00 C ATOM 809 CD LYS A 51 -9.714 4.309 9.136 1.00 0.00 C ATOM 810 CE LYS A 51 -9.687 3.286 10.263 1.00 0.00 C ATOM 811 NZ LYS A 51 -10.898 3.367 11.126 1.00 0.00 N ATOM 0 H LYS A 51 -4.592 3.602 9.662 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.327 2.587 10.105 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.300 5.070 9.617 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.500 4.724 8.097 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.659 4.851 7.345 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.604 3.139 7.716 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.679 5.313 9.560 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.657 4.224 8.596 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.611 2.284 9.840 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.797 3.443 10.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.836 2.652 11.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.958 4.314 11.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.746 3.191 10.551 1.00 0.00 H new ATOM 825 N ARG A 52 -7.182 1.090 8.152 1.00 0.00 N ATOM 826 CA ARG A 52 -7.104 0.181 7.019 1.00 0.00 C ATOM 827 C ARG A 52 -7.917 0.749 5.872 1.00 0.00 C ATOM 828 O ARG A 52 -9.111 1.005 6.027 1.00 0.00 O ATOM 829 CB ARG A 52 -7.646 -1.206 7.362 1.00 0.00 C ATOM 830 CG ARG A 52 -6.962 -1.894 8.531 1.00 0.00 C ATOM 831 CD ARG A 52 -7.395 -3.350 8.609 1.00 0.00 C ATOM 832 NE ARG A 52 -6.985 -4.000 9.853 1.00 0.00 N ATOM 833 CZ ARG A 52 -5.882 -4.738 9.986 1.00 0.00 C ATOM 834 NH1 ARG A 52 -5.022 -4.843 8.978 1.00 0.00 N ATOM 835 NH2 ARG A 52 -5.640 -5.375 11.125 1.00 0.00 N ATOM 0 H ARG A 52 -7.973 0.923 8.774 1.00 0.00 H new ATOM 0 HA ARG A 52 -6.054 0.079 6.745 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -8.710 -1.119 7.584 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -7.555 -1.843 6.482 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -5.880 -1.834 8.415 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -7.212 -1.382 9.460 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -8.480 -3.407 8.516 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -6.973 -3.895 7.764 1.00 0.00 H new ATOM 0 HE ARG A 52 -7.581 -3.881 10.672 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.205 -4.358 8.099 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -4.179 -5.408 9.083 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -6.298 -5.301 11.901 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.796 -5.939 11.225 1.00 0.00 H new ATOM 849 N MET A 53 -7.282 0.949 4.736 1.00 0.00 N ATOM 850 CA MET A 53 -7.968 1.513 3.584 1.00 0.00 C ATOM 851 C MET A 53 -7.749 0.653 2.351 1.00 0.00 C ATOM 852 O MET A 53 -6.723 -0.019 2.223 1.00 0.00 O ATOM 853 CB MET A 53 -7.503 2.943 3.309 1.00 0.00 C ATOM 854 CG MET A 53 -7.822 3.917 4.435 1.00 0.00 C ATOM 855 SD MET A 53 -7.325 5.610 4.062 1.00 0.00 S ATOM 856 CE MET A 53 -8.255 5.911 2.562 1.00 0.00 C ATOM 0 H MET A 53 -6.297 0.732 4.582 1.00 0.00 H new ATOM 0 HA MET A 53 -9.033 1.534 3.815 1.00 0.00 H new ATOM 0 HB2 MET A 53 -6.427 2.939 3.138 1.00 0.00 H new ATOM 0 HB3 MET A 53 -7.971 3.297 2.390 1.00 0.00 H new ATOM 0 HG2 MET A 53 -8.893 3.894 4.635 1.00 0.00 H new ATOM 0 HG3 MET A 53 -7.320 3.589 5.345 1.00 0.00 H new ATOM 0 HE1 MET A 53 -8.377 6.985 2.419 1.00 0.00 H new ATOM 0 HE2 MET A 53 -7.720 5.490 1.711 1.00 0.00 H new ATOM 0 HE3 MET A 53 -9.236 5.442 2.642 1.00 0.00 H new ATOM 866 N ARG A 54 -8.726 0.669 1.457 1.00 0.00 N ATOM 867 CA ARG A 54 -8.629 -0.053 0.201 1.00 0.00 C ATOM 868 C ARG A 54 -8.036 0.860 -0.863 1.00 0.00 C ATOM 869 O ARG A 54 -8.718 1.739 -1.402 1.00 0.00 O ATOM 870 CB ARG A 54 -10.006 -0.563 -0.221 1.00 0.00 C ATOM 871 CG ARG A 54 -10.661 -1.438 0.833 1.00 0.00 C ATOM 872 CD ARG A 54 -12.136 -1.645 0.548 1.00 0.00 C ATOM 873 NE ARG A 54 -12.814 -2.356 1.636 1.00 0.00 N ATOM 874 CZ ARG A 54 -13.255 -1.772 2.754 1.00 0.00 C ATOM 875 NH1 ARG A 54 -13.025 -0.479 2.983 1.00 0.00 N ATOM 876 NH2 ARG A 54 -13.910 -2.492 3.659 1.00 0.00 N ATOM 0 H ARG A 54 -9.601 1.179 1.581 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.975 -0.916 0.326 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.654 0.288 -0.433 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.910 -1.129 -1.147 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.158 -2.404 0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.540 -0.979 1.814 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.614 -0.678 0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.250 -2.208 -0.379 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.958 -3.360 1.533 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.507 0.076 2.301 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.367 -0.044 3.840 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.074 -3.486 3.499 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.249 -2.051 4.514 1.00 0.00 H new ATOM 890 N VAL A 55 -6.757 0.668 -1.136 1.00 0.00 N ATOM 891 CA VAL A 55 -6.020 1.545 -2.029 1.00 0.00 C ATOM 892 C VAL A 55 -5.633 0.806 -3.309 1.00 0.00 C ATOM 893 O VAL A 55 -5.491 -0.414 -3.309 1.00 0.00 O ATOM 894 CB VAL A 55 -4.746 2.079 -1.332 1.00 0.00 C ATOM 895 CG1 VAL A 55 -4.042 3.119 -2.186 1.00 0.00 C ATOM 896 CG2 VAL A 55 -5.083 2.659 0.032 1.00 0.00 C ATOM 0 H VAL A 55 -6.203 -0.095 -0.748 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.665 2.385 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.067 1.237 -1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.151 3.473 -1.667 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.754 2.674 -3.138 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.715 3.958 -2.366 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.173 3.029 0.505 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.790 3.480 -0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.528 1.885 0.657 1.00 0.00 H new ATOM 906 N CYS A 56 -5.480 1.537 -4.401 1.00 0.00 N ATOM 907 CA CYS A 56 -5.048 0.932 -5.648 1.00 0.00 C ATOM 908 C CYS A 56 -3.530 1.010 -5.754 1.00 0.00 C ATOM 909 O CYS A 56 -2.906 1.889 -5.154 1.00 0.00 O ATOM 910 CB CYS A 56 -5.715 1.624 -6.842 1.00 0.00 C ATOM 911 SG CYS A 56 -5.409 3.404 -6.942 1.00 0.00 S ATOM 0 H CYS A 56 -5.647 2.542 -4.449 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.348 -0.116 -5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.363 1.155 -7.761 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.791 1.455 -6.790 1.00 0.00 H new ATOM 0 HG CYS A 56 -6.040 4.008 -5.979 1.00 0.00 H new ATOM 917 N THR A 57 -2.940 0.095 -6.514 1.00 0.00 N ATOM 918 CA THR A 57 -1.491 0.049 -6.669 1.00 0.00 C ATOM 919 C THR A 57 -0.963 1.340 -7.304 1.00 0.00 C ATOM 920 O THR A 57 0.203 1.686 -7.138 1.00 0.00 O ATOM 921 CB THR A 57 -1.057 -1.182 -7.506 1.00 0.00 C ATOM 922 OG1 THR A 57 0.370 -1.325 -7.484 1.00 0.00 O ATOM 923 CG2 THR A 57 -1.538 -1.068 -8.946 1.00 0.00 C ATOM 0 H THR A 57 -3.443 -0.625 -7.033 1.00 0.00 H new ATOM 0 HA THR A 57 -1.057 -0.045 -5.673 1.00 0.00 H new ATOM 0 HB THR A 57 -1.515 -2.064 -7.058 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.629 -2.107 -8.015 1.00 0.00 H new ATOM 0 HG21 THR A 57 -1.218 -1.946 -9.507 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.626 -1.004 -8.962 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.115 -0.173 -9.401 1.00 0.00 H new ATOM 931 N SER A 58 -1.833 2.061 -8.007 1.00 0.00 N ATOM 932 CA SER A 58 -1.470 3.341 -8.599 1.00 0.00 C ATOM 933 C SER A 58 -1.090 4.345 -7.508 1.00 0.00 C ATOM 934 O SER A 58 -0.017 4.945 -7.546 1.00 0.00 O ATOM 935 CB SER A 58 -2.643 3.867 -9.425 1.00 0.00 C ATOM 936 OG SER A 58 -3.182 2.834 -10.236 1.00 0.00 O ATOM 0 H SER A 58 -2.797 1.777 -8.180 1.00 0.00 H new ATOM 0 HA SER A 58 -0.606 3.205 -9.250 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.415 4.258 -8.763 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.312 4.695 -10.052 1.00 0.00 H new ATOM 0 HG SER A 58 -3.933 3.186 -10.758 1.00 0.00 H new ATOM 942 N CYS A 59 -1.966 4.492 -6.522 1.00 0.00 N ATOM 943 CA CYS A 59 -1.722 5.379 -5.398 1.00 0.00 C ATOM 944 C CYS A 59 -0.530 4.889 -4.576 1.00 0.00 C ATOM 945 O CYS A 59 0.233 5.687 -4.025 1.00 0.00 O ATOM 946 CB CYS A 59 -2.979 5.469 -4.531 1.00 0.00 C ATOM 947 SG CYS A 59 -4.380 6.267 -5.352 1.00 0.00 S ATOM 0 H CYS A 59 -2.860 4.002 -6.481 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.483 6.373 -5.775 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.272 4.464 -4.228 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.742 6.020 -3.621 1.00 0.00 H new ATOM 0 HG CYS A 59 -5.477 5.638 -5.048 1.00 0.00 H new ATOM 953 N LEU A 60 -0.383 3.570 -4.505 1.00 0.00 N ATOM 954 CA LEU A 60 0.742 2.951 -3.812 1.00 0.00 C ATOM 955 C LEU A 60 2.062 3.304 -4.494 1.00 0.00 C ATOM 956 O LEU A 60 3.058 3.589 -3.829 1.00 0.00 O ATOM 957 CB LEU A 60 0.576 1.429 -3.780 1.00 0.00 C ATOM 958 CG LEU A 60 -0.616 0.903 -2.975 1.00 0.00 C ATOM 959 CD1 LEU A 60 -0.605 -0.615 -2.961 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.590 1.443 -1.553 1.00 0.00 C ATOM 0 H LEU A 60 -1.034 2.905 -4.922 1.00 0.00 H new ATOM 0 HA LEU A 60 0.759 3.334 -2.792 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.483 1.071 -4.805 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.487 0.992 -3.371 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.533 1.248 -3.453 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.456 -0.980 -2.386 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.670 -0.989 -3.983 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.319 -0.968 -2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.446 1.056 -1.001 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.331 1.129 -1.061 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.636 2.532 -1.576 1.00 0.00 H new ATOM 972 N LYS A 61 2.055 3.271 -5.823 1.00 0.00 N ATOM 973 CA LYS A 61 3.242 3.569 -6.621 1.00 0.00 C ATOM 974 C LYS A 61 3.605 5.048 -6.535 1.00 0.00 C ATOM 975 O LYS A 61 4.762 5.403 -6.294 1.00 0.00 O ATOM 976 CB LYS A 61 3.004 3.173 -8.084 1.00 0.00 C ATOM 977 CG LYS A 61 4.176 3.468 -9.006 1.00 0.00 C ATOM 978 CD LYS A 61 3.824 3.170 -10.454 1.00 0.00 C ATOM 979 CE LYS A 61 4.966 3.521 -11.390 1.00 0.00 C ATOM 980 NZ LYS A 61 4.605 3.303 -12.815 1.00 0.00 N ATOM 0 H LYS A 61 1.230 3.038 -6.376 1.00 0.00 H new ATOM 0 HA LYS A 61 4.074 2.990 -6.221 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.780 2.107 -8.129 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.124 3.700 -8.453 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.466 4.514 -8.907 1.00 0.00 H new ATOM 0 HG3 LYS A 61 5.037 2.869 -8.708 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.578 2.113 -10.559 1.00 0.00 H new ATOM 0 HD3 LYS A 61 2.935 3.734 -10.736 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.248 4.564 -11.243 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.838 2.917 -11.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 5.413 3.555 -13.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.361 2.303 -12.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 3.789 3.899 -13.061 1.00 0.00 H new ATOM 994 N SER A 62 2.610 5.907 -6.735 1.00 0.00 N ATOM 995 CA SER A 62 2.823 7.346 -6.693 1.00 0.00 C ATOM 996 C SER A 62 3.236 7.797 -5.293 1.00 0.00 C ATOM 997 O SER A 62 3.858 8.848 -5.127 1.00 0.00 O ATOM 998 CB SER A 62 1.554 8.080 -7.130 1.00 0.00 C ATOM 999 OG SER A 62 1.135 7.652 -8.415 1.00 0.00 O ATOM 0 H SER A 62 1.648 5.629 -6.928 1.00 0.00 H new ATOM 0 HA SER A 62 3.631 7.591 -7.382 1.00 0.00 H new ATOM 0 HB2 SER A 62 0.759 7.901 -6.406 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.737 9.154 -7.143 1.00 0.00 H new ATOM 0 HG SER A 62 0.709 6.772 -8.344 1.00 0.00 H new ATOM 1005 N GLY A 63 2.894 6.989 -4.295 1.00 0.00 N ATOM 1006 CA GLY A 63 3.227 7.318 -2.929 1.00 0.00 C ATOM 1007 C GLY A 63 2.350 8.426 -2.391 1.00 0.00 C ATOM 1008 O GLY A 63 2.812 9.292 -1.651 1.00 0.00 O ATOM 0 H GLY A 63 2.390 6.110 -4.413 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.118 6.432 -2.304 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.272 7.621 -2.872 1.00 0.00 H new ATOM 1012 N LYS A 64 1.078 8.401 -2.767 1.00 0.00 N ATOM 1013 CA LYS A 64 0.140 9.429 -2.333 1.00 0.00 C ATOM 1014 C LYS A 64 -0.567 9.002 -1.054 1.00 0.00 C ATOM 1015 O LYS A 64 -1.454 9.691 -0.553 1.00 0.00 O ATOM 1016 CB LYS A 64 -0.883 9.728 -3.431 1.00 0.00 C ATOM 1017 CG LYS A 64 -0.894 11.190 -3.855 1.00 0.00 C ATOM 1018 CD LYS A 64 -1.126 12.107 -2.664 1.00 0.00 C ATOM 1019 CE LYS A 64 -0.924 13.566 -3.029 1.00 0.00 C ATOM 1020 NZ LYS A 64 -1.947 14.051 -3.987 1.00 0.00 N ATOM 0 H LYS A 64 0.673 7.684 -3.369 1.00 0.00 H new ATOM 0 HA LYS A 64 0.704 10.340 -2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.667 9.106 -4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -1.877 9.451 -3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.054 11.440 -4.331 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.675 11.350 -4.598 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.138 11.963 -2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -0.444 11.836 -1.858 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -0.959 14.173 -2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 64 0.068 13.696 -3.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -1.769 15.052 -4.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.898 13.490 -4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -2.892 13.952 -3.565 1.00 0.00 H new ATOM 1034 N VAL A 65 -0.166 7.856 -0.534 1.00 0.00 N ATOM 1035 CA VAL A 65 -0.720 7.350 0.705 1.00 0.00 C ATOM 1036 C VAL A 65 0.317 7.438 1.812 1.00 0.00 C ATOM 1037 O VAL A 65 1.503 7.180 1.587 1.00 0.00 O ATOM 1038 CB VAL A 65 -1.215 5.895 0.563 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -2.388 5.826 -0.400 1.00 0.00 C ATOM 1040 CG2 VAL A 65 -0.095 4.975 0.092 1.00 0.00 C ATOM 0 H VAL A 65 0.545 7.257 -0.954 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.581 7.969 0.958 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.542 5.556 1.546 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.725 4.793 -0.489 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.204 6.443 -0.024 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.077 6.192 -1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -0.474 3.957 0.001 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.271 5.314 -0.877 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.721 4.995 0.815 1.00 0.00 H new ATOM 1050 N LYS A 66 -0.123 7.825 2.998 1.00 0.00 N ATOM 1051 CA LYS A 66 0.765 7.890 4.144 1.00 0.00 C ATOM 1052 C LYS A 66 0.972 6.486 4.696 1.00 0.00 C ATOM 1053 O LYS A 66 0.228 6.006 5.550 1.00 0.00 O ATOM 1054 CB LYS A 66 0.215 8.855 5.194 1.00 0.00 C ATOM 1055 CG LYS A 66 0.134 10.282 4.672 1.00 0.00 C ATOM 1056 CD LYS A 66 -0.417 11.258 5.699 1.00 0.00 C ATOM 1057 CE LYS A 66 -0.416 12.673 5.143 1.00 0.00 C ATOM 1058 NZ LYS A 66 -1.002 13.654 6.090 1.00 0.00 N ATOM 0 H LYS A 66 -1.087 8.098 3.191 1.00 0.00 H new ATOM 0 HA LYS A 66 1.737 8.280 3.842 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -0.777 8.526 5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 66 0.851 8.828 6.079 1.00 0.00 H new ATOM 0 HG2 LYS A 66 1.128 10.608 4.365 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.497 10.303 3.783 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -1.431 10.970 5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 66 0.184 11.217 6.607 1.00 0.00 H new ATOM 0 HE2 LYS A 66 0.607 12.967 4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -0.978 12.694 4.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -0.979 14.603 5.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -1.987 13.391 6.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -0.452 13.656 6.973 1.00 0.00 H new ATOM 1072 N LYS A 67 1.979 5.835 4.145 1.00 0.00 N ATOM 1073 CA LYS A 67 2.236 4.424 4.376 1.00 0.00 C ATOM 1074 C LYS A 67 2.863 4.195 5.748 1.00 0.00 C ATOM 1075 O LYS A 67 3.611 5.034 6.247 1.00 0.00 O ATOM 1076 CB LYS A 67 3.177 3.937 3.269 1.00 0.00 C ATOM 1077 CG LYS A 67 3.172 2.440 3.000 1.00 0.00 C ATOM 1078 CD LYS A 67 4.110 2.114 1.843 1.00 0.00 C ATOM 1079 CE LYS A 67 3.976 0.675 1.361 1.00 0.00 C ATOM 1080 NZ LYS A 67 4.895 0.384 0.220 1.00 0.00 N ATOM 0 H LYS A 67 2.651 6.276 3.516 1.00 0.00 H new ATOM 0 HA LYS A 67 1.299 3.868 4.356 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.916 4.453 2.345 1.00 0.00 H new ATOM 0 HB3 LYS A 67 4.193 4.237 3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 67 3.484 1.901 3.894 1.00 0.00 H new ATOM 0 HG3 LYS A 67 2.161 2.108 2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.905 2.791 1.013 1.00 0.00 H new ATOM 0 HD3 LYS A 67 5.139 2.294 2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 67 4.192 -0.006 2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 67 2.947 0.489 1.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 4.774 -0.605 -0.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 4.672 1.016 -0.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 5.879 0.537 0.519 1.00 0.00 H new ATOM 1094 N TYR A 68 2.566 3.045 6.346 1.00 0.00 N ATOM 1095 CA TYR A 68 3.111 2.698 7.654 1.00 0.00 C ATOM 1096 C TYR A 68 4.534 2.137 7.511 1.00 0.00 C ATOM 1097 O TYR A 68 5.096 1.587 8.456 1.00 0.00 O ATOM 1098 CB TYR A 68 2.188 1.685 8.349 1.00 0.00 C ATOM 1099 CG TYR A 68 2.459 1.501 9.830 1.00 0.00 C ATOM 1100 CD1 TYR A 68 2.118 2.488 10.746 1.00 0.00 C ATOM 1101 CD2 TYR A 68 3.059 0.342 10.309 1.00 0.00 C ATOM 1102 CE1 TYR A 68 2.366 2.326 12.097 1.00 0.00 C ATOM 1103 CE2 TYR A 68 3.309 0.173 11.657 1.00 0.00 C ATOM 1104 CZ TYR A 68 2.962 1.167 12.545 1.00 0.00 C ATOM 1105 OH TYR A 68 3.211 0.998 13.887 1.00 0.00 O ATOM 0 H TYR A 68 1.950 2.337 5.945 1.00 0.00 H new ATOM 0 HA TYR A 68 3.166 3.597 8.268 1.00 0.00 H new ATOM 0 HB2 TYR A 68 1.154 2.005 8.219 1.00 0.00 H new ATOM 0 HB3 TYR A 68 2.288 0.720 7.852 1.00 0.00 H new ATOM 0 HD1 TYR A 68 1.651 3.397 10.397 1.00 0.00 H new ATOM 0 HD2 TYR A 68 3.334 -0.439 9.616 1.00 0.00 H new ATOM 0 HE1 TYR A 68 2.094 3.103 12.796 1.00 0.00 H new ATOM 0 HE2 TYR A 68 3.774 -0.734 12.013 1.00 0.00 H new ATOM 0 HH TYR A 68 3.634 0.126 14.034 1.00 0.00 H new