USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 335 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 36 THR OG1 : rot 81:sc= 1.2 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 1.03 USER MOD Set 2.1: A 15 HIS : no HD1:sc= -0.0723 X(o=0.65,f=0.66) USER MOD Set 2.2: A 19 THR OG1 : rot 74:sc= 0.722 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -150:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 161:sc= -0.0052 (180deg=-0.494) USER MOD Single : A 45 LYS NZ :NH3+ -134:sc= -2.03 (180deg=-4.82!) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.401 USER MOD Single : A 53 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.19) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.909 3.803 10.661 1.00 0.00 N ATOM 78 CA GLU A 5 1.426 3.737 10.881 1.00 0.00 C ATOM 79 C GLU A 5 0.709 3.503 9.543 1.00 0.00 C ATOM 80 O GLU A 5 0.236 2.419 9.265 1.00 0.00 O ATOM 81 CB GLU A 5 0.943 5.062 11.508 1.00 0.00 C ATOM 82 CG GLU A 5 1.024 4.985 13.040 1.00 0.00 C ATOM 83 CD GLU A 5 0.929 6.394 13.629 1.00 0.00 C ATOM 84 OE1 GLU A 5 0.066 7.139 13.194 1.00 0.00 O ATOM 85 OE2 GLU A 5 1.720 6.704 14.504 1.00 0.00 O ATOM 0 HA GLU A 5 1.196 2.911 11.554 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.554 5.888 11.145 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.083 5.266 11.201 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.217 4.363 13.426 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.960 4.516 13.342 1.00 0.00 H new ATOM 92 N GLU A 6 0.612 4.512 8.721 1.00 0.00 N ATOM 93 CA GLU A 6 -0.091 4.343 7.415 1.00 0.00 C ATOM 94 C GLU A 6 0.403 3.066 6.724 1.00 0.00 C ATOM 95 O GLU A 6 -0.343 2.395 6.039 1.00 0.00 O ATOM 96 CB GLU A 6 0.177 5.560 6.518 1.00 0.00 C ATOM 97 CG GLU A 6 1.654 5.975 6.614 1.00 0.00 C ATOM 98 CD GLU A 6 1.874 6.848 7.853 1.00 0.00 C ATOM 99 OE1 GLU A 6 1.540 8.020 7.795 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.373 6.330 8.838 1.00 0.00 O ATOM 0 H GLU A 6 0.988 5.444 8.895 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.163 4.262 7.592 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.075 5.322 5.485 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.462 6.390 6.819 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.286 5.089 6.667 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.946 6.522 5.717 1.00 0.00 H new ATOM 107 N LEU A 7 1.647 2.719 6.906 1.00 0.00 N ATOM 108 CA LEU A 7 2.173 1.478 6.268 1.00 0.00 C ATOM 109 C LEU A 7 1.298 0.296 6.698 1.00 0.00 C ATOM 110 O LEU A 7 0.783 -0.443 5.883 1.00 0.00 O ATOM 111 CB LEU A 7 3.617 1.250 6.740 1.00 0.00 C ATOM 112 CG LEU A 7 4.098 -0.168 6.391 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.877 -0.443 4.903 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.589 -0.282 6.710 1.00 0.00 C ATOM 0 H LEU A 7 2.321 3.239 7.467 1.00 0.00 H new ATOM 0 HA LEU A 7 2.156 1.572 5.182 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.275 1.985 6.275 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.679 1.403 7.817 1.00 0.00 H new ATOM 0 HG LEU A 7 3.534 -0.895 6.976 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.220 -1.450 4.664 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.815 -0.357 4.671 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.437 0.281 4.312 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.938 -1.285 6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.144 0.449 6.122 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.750 -0.091 7.771 1.00 0.00 H new ATOM 126 N ALA A 8 1.142 0.110 7.982 1.00 0.00 N ATOM 127 CA ALA A 8 0.316 -1.025 8.485 1.00 0.00 C ATOM 128 C ALA A 8 -1.060 -1.016 7.815 1.00 0.00 C ATOM 129 O ALA A 8 -1.652 -2.051 7.578 1.00 0.00 O ATOM 130 CB ALA A 8 0.142 -0.893 9.999 1.00 0.00 C ATOM 0 H ALA A 8 1.553 0.698 8.707 1.00 0.00 H new ATOM 0 HA ALA A 8 0.820 -1.962 8.249 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.462 -1.722 10.369 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.120 -0.912 10.481 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.356 0.049 10.227 1.00 0.00 H new ATOM 136 N ALA A 9 -1.581 0.142 7.517 1.00 0.00 N ATOM 137 CA ALA A 9 -2.925 0.212 6.873 1.00 0.00 C ATOM 138 C ALA A 9 -2.854 -0.341 5.447 1.00 0.00 C ATOM 139 O ALA A 9 -3.785 -0.954 4.963 1.00 0.00 O ATOM 140 CB ALA A 9 -3.391 1.669 6.833 1.00 0.00 C ATOM 0 H ALA A 9 -1.135 1.043 7.691 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.631 -0.385 7.450 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.373 1.724 6.363 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.452 2.059 7.849 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.680 2.263 6.259 1.00 0.00 H new ATOM 146 N ALA A 10 -1.761 -0.127 4.767 1.00 0.00 N ATOM 147 CA ALA A 10 -1.640 -0.636 3.370 1.00 0.00 C ATOM 148 C ALA A 10 -1.561 -2.166 3.376 1.00 0.00 C ATOM 149 O ALA A 10 -2.134 -2.830 2.532 1.00 0.00 O ATOM 150 CB ALA A 10 -0.376 -0.061 2.729 1.00 0.00 C ATOM 0 H ALA A 10 -0.947 0.378 5.117 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.515 -0.327 2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.285 -0.431 1.708 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.437 1.027 2.716 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.496 -0.368 3.306 1.00 0.00 H new ATOM 156 N ARG A 11 -0.855 -2.732 4.315 1.00 0.00 N ATOM 157 CA ARG A 11 -0.744 -4.217 4.363 1.00 0.00 C ATOM 158 C ARG A 11 -2.131 -4.815 4.601 1.00 0.00 C ATOM 159 O ARG A 11 -2.460 -5.871 4.098 1.00 0.00 O ATOM 160 CB ARG A 11 0.185 -4.630 5.508 1.00 0.00 C ATOM 161 CG ARG A 11 1.626 -4.249 5.163 1.00 0.00 C ATOM 162 CD ARG A 11 2.553 -4.672 6.304 1.00 0.00 C ATOM 163 NE ARG A 11 3.963 -4.353 5.940 1.00 0.00 N ATOM 164 CZ ARG A 11 4.888 -4.348 6.862 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.578 -4.623 8.099 1.00 0.00 N ATOM 166 NH2 ARG A 11 6.123 -4.069 6.544 1.00 0.00 N ATOM 0 H ARG A 11 -0.352 -2.233 5.049 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.338 -4.581 3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.120 -4.139 6.432 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.113 -5.704 5.679 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.929 -4.734 4.235 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.700 -3.174 5.000 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.277 -4.154 7.223 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.448 -5.740 6.496 1.00 0.00 H new ATOM 0 HE ARG A 11 4.205 -4.139 4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.613 -4.842 8.346 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.301 -4.619 8.819 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.365 -3.855 5.576 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.846 -4.065 7.263 1.00 0.00 H new ATOM 180 N ALA A 12 -2.945 -4.145 5.371 1.00 0.00 N ATOM 181 CA ALA A 12 -4.311 -4.667 5.651 1.00 0.00 C ATOM 182 C ALA A 12 -5.124 -4.700 4.357 1.00 0.00 C ATOM 183 O ALA A 12 -5.935 -5.579 4.147 1.00 0.00 O ATOM 184 CB ALA A 12 -5.006 -3.756 6.666 1.00 0.00 C ATOM 0 H ALA A 12 -2.721 -3.256 5.819 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.236 -5.676 6.057 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.006 -4.137 6.872 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.429 -3.734 7.590 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.079 -2.747 6.260 1.00 0.00 H new ATOM 190 N ALA A 13 -4.918 -3.751 3.484 1.00 0.00 N ATOM 191 CA ALA A 13 -5.688 -3.742 2.209 1.00 0.00 C ATOM 192 C ALA A 13 -5.341 -4.994 1.395 1.00 0.00 C ATOM 193 O ALA A 13 -6.194 -5.595 0.774 1.00 0.00 O ATOM 194 CB ALA A 13 -5.349 -2.476 1.410 1.00 0.00 C ATOM 0 H ALA A 13 -4.253 -2.986 3.598 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.756 -3.744 2.426 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.914 -2.472 0.478 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.610 -1.595 1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.282 -2.461 1.188 1.00 0.00 H new ATOM 200 N LEU A 14 -4.097 -5.401 1.402 1.00 0.00 N ATOM 201 CA LEU A 14 -3.713 -6.624 0.634 1.00 0.00 C ATOM 202 C LEU A 14 -4.414 -7.838 1.255 1.00 0.00 C ATOM 203 O LEU A 14 -4.799 -8.765 0.569 1.00 0.00 O ATOM 204 CB LEU A 14 -2.178 -6.801 0.683 1.00 0.00 C ATOM 205 CG LEU A 14 -1.759 -8.207 0.210 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.232 -8.439 -1.226 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.233 -8.313 0.255 1.00 0.00 C ATOM 0 H LEU A 14 -3.335 -4.943 1.903 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.018 -6.528 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.703 -6.047 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.824 -6.637 1.701 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.209 -8.955 0.862 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.931 -9.435 -1.552 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.318 -8.355 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.784 -7.692 -1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.073 -9.305 -0.078 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.204 -7.559 -0.400 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.113 -8.150 1.276 1.00 0.00 H new ATOM 219 N HIS A 15 -4.581 -7.840 2.551 1.00 0.00 N ATOM 220 CA HIS A 15 -5.249 -8.990 3.220 1.00 0.00 C ATOM 221 C HIS A 15 -6.751 -8.932 3.001 1.00 0.00 C ATOM 222 O HIS A 15 -7.397 -9.943 2.831 1.00 0.00 O ATOM 223 CB HIS A 15 -4.952 -8.945 4.720 1.00 0.00 C ATOM 224 CG HIS A 15 -5.544 -10.155 5.388 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.365 -10.059 6.500 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.443 -11.497 5.112 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.723 -11.307 6.851 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.188 -12.222 6.037 1.00 0.00 N ATOM 0 H HIS A 15 -4.282 -7.091 3.176 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.867 -9.917 2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.875 -8.915 4.887 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.367 -8.037 5.156 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.872 -11.924 4.301 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.364 -11.541 7.688 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.301 -13.235 6.084 1.00 0.00 H new ATOM 236 N ASP A 16 -7.326 -7.771 3.034 1.00 0.00 N ATOM 237 CA ASP A 16 -8.794 -7.682 2.866 1.00 0.00 C ATOM 238 C ASP A 16 -9.200 -7.841 1.392 1.00 0.00 C ATOM 239 O ASP A 16 -10.239 -8.394 1.091 1.00 0.00 O ATOM 240 CB ASP A 16 -9.267 -6.330 3.394 1.00 0.00 C ATOM 241 CG ASP A 16 -8.611 -6.055 4.748 1.00 0.00 C ATOM 242 OD1 ASP A 16 -8.547 -6.972 5.550 1.00 0.00 O ATOM 243 OD2 ASP A 16 -8.185 -4.931 4.961 1.00 0.00 O ATOM 0 H ASP A 16 -6.845 -6.882 3.170 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.262 -8.491 3.426 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.011 -5.541 2.687 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.352 -6.327 3.496 1.00 0.00 H new ATOM 248 N LEU A 17 -8.414 -7.350 0.471 1.00 0.00 N ATOM 249 CA LEU A 17 -8.806 -7.478 -0.971 1.00 0.00 C ATOM 250 C LEU A 17 -8.636 -8.925 -1.453 1.00 0.00 C ATOM 251 O LEU A 17 -9.331 -9.360 -2.351 1.00 0.00 O ATOM 252 CB LEU A 17 -7.952 -6.553 -1.863 1.00 0.00 C ATOM 253 CG LEU A 17 -8.403 -5.090 -1.730 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.425 -4.201 -2.510 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.829 -4.906 -2.296 1.00 0.00 C ATOM 0 H LEU A 17 -7.530 -6.872 0.646 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.853 -7.186 -1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.902 -6.640 -1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.033 -6.869 -2.903 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.412 -4.812 -0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.733 -3.159 -2.424 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.422 -4.318 -2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.425 -4.494 -3.560 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.130 -3.863 -2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.841 -5.184 -3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.524 -5.540 -1.745 1.00 0.00 H new ATOM 267 N MET A 18 -7.712 -9.670 -0.893 1.00 0.00 N ATOM 268 CA MET A 18 -7.498 -11.082 -1.355 1.00 0.00 C ATOM 269 C MET A 18 -8.131 -12.071 -0.373 1.00 0.00 C ATOM 270 O MET A 18 -8.064 -13.269 -0.567 1.00 0.00 O ATOM 271 CB MET A 18 -5.989 -11.340 -1.475 1.00 0.00 C ATOM 272 CG MET A 18 -5.717 -12.834 -1.692 1.00 0.00 C ATOM 273 SD MET A 18 -4.103 -13.040 -2.484 1.00 0.00 S ATOM 274 CE MET A 18 -4.668 -12.877 -4.196 1.00 0.00 C ATOM 0 H MET A 18 -7.098 -9.364 -0.138 1.00 0.00 H new ATOM 0 HA MET A 18 -7.973 -11.223 -2.326 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.580 -10.765 -2.306 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.482 -10.999 -0.572 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.737 -13.361 -0.738 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.498 -13.271 -2.314 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.817 -12.974 -4.871 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.396 -13.658 -4.415 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.132 -11.900 -4.335 1.00 0.00 H new ATOM 284 N THR A 19 -8.756 -11.594 0.671 1.00 0.00 N ATOM 285 CA THR A 19 -9.398 -12.527 1.649 1.00 0.00 C ATOM 286 C THR A 19 -10.878 -12.708 1.288 1.00 0.00 C ATOM 287 O THR A 19 -11.489 -13.700 1.635 1.00 0.00 O ATOM 288 CB THR A 19 -9.271 -11.951 3.066 1.00 0.00 C ATOM 289 OG1 THR A 19 -7.933 -12.107 3.516 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.209 -12.693 4.020 1.00 0.00 C ATOM 0 H THR A 19 -8.851 -10.602 0.890 1.00 0.00 H new ATOM 0 HA THR A 19 -8.900 -13.496 1.611 1.00 0.00 H new ATOM 0 HB THR A 19 -9.539 -10.895 3.047 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.357 -11.457 3.061 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.112 -12.277 5.023 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.238 -12.581 3.679 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.946 -13.751 4.039 1.00 0.00 H new ATOM 298 N GLY A 20 -11.466 -11.767 0.599 1.00 0.00 N ATOM 299 CA GLY A 20 -12.904 -11.914 0.233 1.00 0.00 C ATOM 300 C GLY A 20 -13.423 -10.623 -0.406 1.00 0.00 C ATOM 301 O GLY A 20 -13.548 -10.525 -1.611 1.00 0.00 O ATOM 0 H GLY A 20 -11.017 -10.910 0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.027 -12.746 -0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.490 -12.150 1.121 1.00 0.00 H new ATOM 305 N LYS A 21 -13.738 -9.635 0.389 1.00 0.00 N ATOM 306 CA LYS A 21 -14.263 -8.357 -0.181 1.00 0.00 C ATOM 307 C LYS A 21 -13.378 -7.919 -1.354 1.00 0.00 C ATOM 308 O LYS A 21 -12.167 -8.005 -1.299 1.00 0.00 O ATOM 309 CB LYS A 21 -14.279 -7.267 0.903 1.00 0.00 C ATOM 310 CG LYS A 21 -14.529 -7.906 2.275 1.00 0.00 C ATOM 311 CD LYS A 21 -14.863 -6.818 3.315 1.00 0.00 C ATOM 312 CE LYS A 21 -16.363 -6.493 3.285 1.00 0.00 C ATOM 313 NZ LYS A 21 -16.685 -5.541 4.385 1.00 0.00 N ATOM 0 H LYS A 21 -13.655 -9.656 1.405 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.281 -8.512 -0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.330 -6.732 0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.057 -6.535 0.685 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.350 -8.620 2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.647 -8.463 2.591 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.578 -7.158 4.311 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.285 -5.918 3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.633 -6.059 2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.947 -7.407 3.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.701 -5.320 4.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.441 -5.972 5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.138 -4.666 4.258 1.00 0.00 H new ATOM 327 N ARG A 22 -13.979 -7.459 -2.418 1.00 0.00 N ATOM 328 CA ARG A 22 -13.186 -7.022 -3.606 1.00 0.00 C ATOM 329 C ARG A 22 -12.902 -5.518 -3.523 1.00 0.00 C ATOM 330 O ARG A 22 -12.076 -5.001 -4.248 1.00 0.00 O ATOM 331 CB ARG A 22 -13.992 -7.311 -4.889 1.00 0.00 C ATOM 332 CG ARG A 22 -15.505 -7.111 -4.633 1.00 0.00 C ATOM 333 CD ARG A 22 -16.156 -8.436 -4.215 1.00 0.00 C ATOM 334 NE ARG A 22 -17.509 -8.170 -3.652 1.00 0.00 N ATOM 335 CZ ARG A 22 -18.362 -9.149 -3.515 1.00 0.00 C ATOM 336 NH1 ARG A 22 -18.026 -10.359 -3.868 1.00 0.00 N ATOM 337 NH2 ARG A 22 -19.548 -8.918 -3.024 1.00 0.00 N ATOM 0 H ARG A 22 -14.990 -7.366 -2.517 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.242 -7.567 -3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.662 -6.650 -5.690 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.805 -8.332 -5.221 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.653 -6.364 -3.853 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.986 -6.731 -5.534 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.233 -9.102 -5.074 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.535 -8.941 -3.475 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.769 -7.224 -3.374 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.098 -10.539 -4.251 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.691 -11.125 -3.761 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.810 -7.972 -2.747 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -20.214 -9.683 -2.917 1.00 0.00 H new ATOM 351 N VAL A 23 -13.607 -4.809 -2.676 1.00 0.00 N ATOM 352 CA VAL A 23 -13.413 -3.322 -2.574 1.00 0.00 C ATOM 353 C VAL A 23 -12.719 -2.933 -1.257 1.00 0.00 C ATOM 354 O VAL A 23 -12.883 -3.567 -0.234 1.00 0.00 O ATOM 355 CB VAL A 23 -14.793 -2.638 -2.678 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.513 -2.638 -1.322 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.619 -1.193 -3.156 1.00 0.00 C ATOM 0 H VAL A 23 -14.312 -5.194 -2.047 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.767 -2.991 -3.387 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.396 -3.198 -3.393 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.482 -2.150 -1.425 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.657 -3.665 -0.987 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.911 -2.099 -0.590 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.595 -0.714 -3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.998 -0.647 -2.446 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.140 -1.189 -4.135 1.00 0.00 H new ATOM 367 N ALA A 24 -11.956 -1.870 -1.296 1.00 0.00 N ATOM 368 CA ALA A 24 -11.241 -1.376 -0.079 1.00 0.00 C ATOM 369 C ALA A 24 -11.053 0.137 -0.224 1.00 0.00 C ATOM 370 O ALA A 24 -11.014 0.654 -1.323 1.00 0.00 O ATOM 371 CB ALA A 24 -9.871 -2.052 0.042 1.00 0.00 C ATOM 0 H ALA A 24 -11.795 -1.313 -2.135 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.821 -1.609 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.361 -1.684 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.003 -3.131 0.120 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.273 -1.823 -0.840 1.00 0.00 H new ATOM 377 N THR A 25 -10.952 0.857 0.867 1.00 0.00 N ATOM 378 CA THR A 25 -10.786 2.346 0.775 1.00 0.00 C ATOM 379 C THR A 25 -9.751 2.827 1.802 1.00 0.00 C ATOM 380 O THR A 25 -9.670 2.314 2.901 1.00 0.00 O ATOM 381 CB THR A 25 -12.133 3.015 1.067 1.00 0.00 C ATOM 382 OG1 THR A 25 -13.165 2.317 0.383 1.00 0.00 O ATOM 383 CG2 THR A 25 -12.100 4.467 0.595 1.00 0.00 C ATOM 0 H THR A 25 -10.977 0.482 1.815 1.00 0.00 H new ATOM 0 HA THR A 25 -10.443 2.609 -0.226 1.00 0.00 H new ATOM 0 HB THR A 25 -12.324 2.990 2.140 1.00 0.00 H new ATOM 0 HG1 THR A 25 -14.028 2.743 0.570 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.060 4.940 0.804 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.309 5.003 1.121 1.00 0.00 H new ATOM 0 HG23 THR A 25 -11.907 4.497 -0.477 1.00 0.00 H new ATOM 391 N VAL A 26 -8.972 3.825 1.459 1.00 0.00 N ATOM 392 CA VAL A 26 -7.955 4.362 2.419 1.00 0.00 C ATOM 393 C VAL A 26 -7.830 5.872 2.214 1.00 0.00 C ATOM 394 O VAL A 26 -8.331 6.422 1.254 1.00 0.00 O ATOM 395 CB VAL A 26 -6.589 3.702 2.183 1.00 0.00 C ATOM 396 CG1 VAL A 26 -6.607 2.272 2.724 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.275 3.677 0.691 1.00 0.00 C ATOM 0 H VAL A 26 -8.997 4.292 0.553 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.276 4.143 3.438 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.822 4.277 2.702 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.636 1.807 2.555 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.819 2.290 3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.379 1.698 2.210 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.304 3.207 0.531 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.044 3.109 0.167 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.252 4.697 0.307 1.00 0.00 H new ATOM 529 N GLU A 34 -10.609 4.481 -4.419 1.00 0.00 N ATOM 530 CA GLU A 34 -11.033 3.056 -4.252 1.00 0.00 C ATOM 531 C GLU A 34 -10.102 2.132 -5.050 1.00 0.00 C ATOM 532 O GLU A 34 -9.495 2.529 -6.025 1.00 0.00 O ATOM 533 CB GLU A 34 -12.466 2.898 -4.767 1.00 0.00 C ATOM 534 CG GLU A 34 -13.392 3.844 -4.001 1.00 0.00 C ATOM 535 CD GLU A 34 -14.833 3.633 -4.465 1.00 0.00 C ATOM 536 OE1 GLU A 34 -15.175 4.139 -5.521 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.573 2.970 -3.755 1.00 0.00 O ATOM 0 HA GLU A 34 -10.983 2.786 -3.197 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.506 3.118 -5.834 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.797 1.867 -4.641 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.313 3.659 -2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.092 4.878 -4.169 1.00 0.00 H new ATOM 544 N PHE A 35 -9.998 0.894 -4.637 1.00 0.00 N ATOM 545 CA PHE A 35 -9.122 -0.090 -5.348 1.00 0.00 C ATOM 546 C PHE A 35 -9.882 -1.412 -5.478 1.00 0.00 C ATOM 547 O PHE A 35 -10.509 -1.868 -4.542 1.00 0.00 O ATOM 548 CB PHE A 35 -7.851 -0.314 -4.520 1.00 0.00 C ATOM 549 CG PHE A 35 -6.857 0.797 -4.784 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.280 0.922 -6.050 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.503 1.691 -3.763 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.348 1.935 -6.302 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.572 2.706 -4.015 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.993 2.827 -5.284 1.00 0.00 C ATOM 0 H PHE A 35 -10.489 0.517 -3.826 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.853 0.285 -6.336 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.099 -0.346 -3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.408 -1.277 -4.773 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.554 0.235 -6.837 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.948 1.597 -2.783 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.903 2.028 -7.282 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.300 3.396 -3.230 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.273 3.608 -5.477 1.00 0.00 H new ATOM 564 N THR A 36 -9.828 -2.028 -6.633 1.00 0.00 N ATOM 565 CA THR A 36 -10.541 -3.329 -6.844 1.00 0.00 C ATOM 566 C THR A 36 -9.519 -4.415 -7.172 1.00 0.00 C ATOM 567 O THR A 36 -8.458 -4.146 -7.701 1.00 0.00 O ATOM 568 CB THR A 36 -11.520 -3.185 -8.013 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.888 -2.484 -9.075 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.756 -2.413 -7.552 1.00 0.00 C ATOM 0 H THR A 36 -9.317 -1.684 -7.446 1.00 0.00 H new ATOM 0 HA THR A 36 -11.087 -3.600 -5.940 1.00 0.00 H new ATOM 0 HB THR A 36 -11.821 -4.174 -8.360 1.00 0.00 H new ATOM 0 HG1 THR A 36 -10.330 -3.104 -9.590 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.452 -2.311 -8.384 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.240 -2.953 -6.738 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.458 -1.424 -7.204 1.00 0.00 H new ATOM 578 N ALA A 37 -9.830 -5.640 -6.860 1.00 0.00 N ATOM 579 CA ALA A 37 -8.876 -6.746 -7.150 1.00 0.00 C ATOM 580 C ALA A 37 -8.315 -6.618 -8.576 1.00 0.00 C ATOM 581 O ALA A 37 -7.310 -7.217 -8.905 1.00 0.00 O ATOM 582 CB ALA A 37 -9.597 -8.088 -7.009 1.00 0.00 C ATOM 0 H ALA A 37 -10.703 -5.924 -6.417 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.050 -6.689 -6.442 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.901 -8.899 -7.221 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.977 -8.192 -5.993 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.428 -8.130 -7.713 1.00 0.00 H new ATOM 588 N THR A 38 -8.953 -5.862 -9.434 1.00 0.00 N ATOM 589 CA THR A 38 -8.444 -5.733 -10.828 1.00 0.00 C ATOM 590 C THR A 38 -7.139 -4.927 -10.847 1.00 0.00 C ATOM 591 O THR A 38 -6.351 -5.056 -11.762 1.00 0.00 O ATOM 592 CB THR A 38 -9.500 -5.026 -11.691 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.080 -3.963 -10.947 1.00 0.00 O ATOM 594 CG2 THR A 38 -10.593 -6.019 -12.099 1.00 0.00 C ATOM 0 H THR A 38 -9.800 -5.332 -9.228 1.00 0.00 H new ATOM 0 HA THR A 38 -8.247 -6.728 -11.228 1.00 0.00 H new ATOM 0 HB THR A 38 -9.024 -4.631 -12.589 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.753 -3.509 -11.496 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.338 -5.509 -12.711 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.149 -6.834 -12.671 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.071 -6.421 -11.206 1.00 0.00 H new ATOM 602 N SER A 39 -6.900 -4.096 -9.853 1.00 0.00 N ATOM 603 CA SER A 39 -5.635 -3.284 -9.836 1.00 0.00 C ATOM 604 C SER A 39 -4.731 -3.751 -8.688 1.00 0.00 C ATOM 605 O SER A 39 -3.800 -3.074 -8.305 1.00 0.00 O ATOM 606 CB SER A 39 -5.982 -1.807 -9.647 1.00 0.00 C ATOM 607 OG SER A 39 -6.602 -1.626 -8.381 1.00 0.00 O ATOM 0 H SER A 39 -7.522 -3.946 -9.058 1.00 0.00 H new ATOM 0 HA SER A 39 -5.109 -3.417 -10.781 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.080 -1.199 -9.713 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.649 -1.474 -10.442 1.00 0.00 H new ATOM 0 HG SER A 39 -7.227 -0.872 -8.427 1.00 0.00 H new ATOM 613 N VAL A 40 -4.992 -4.906 -8.145 1.00 0.00 N ATOM 614 CA VAL A 40 -4.143 -5.421 -7.029 1.00 0.00 C ATOM 615 C VAL A 40 -2.659 -5.303 -7.412 1.00 0.00 C ATOM 616 O VAL A 40 -1.776 -5.456 -6.585 1.00 0.00 O ATOM 617 CB VAL A 40 -4.527 -6.892 -6.746 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.191 -7.775 -7.952 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.775 -7.421 -5.519 1.00 0.00 C ATOM 0 H VAL A 40 -5.758 -5.519 -8.424 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.308 -4.833 -6.126 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.600 -6.925 -6.556 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.468 -8.807 -7.736 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.744 -7.426 -8.824 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.122 -7.721 -8.156 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.059 -8.457 -5.337 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.701 -7.365 -5.698 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.029 -6.817 -4.648 1.00 0.00 H new ATOM 629 N SER A 41 -2.372 -5.024 -8.660 1.00 0.00 N ATOM 630 CA SER A 41 -0.949 -4.903 -9.092 1.00 0.00 C ATOM 631 C SER A 41 -0.418 -3.492 -8.813 1.00 0.00 C ATOM 632 O SER A 41 0.615 -3.322 -8.191 1.00 0.00 O ATOM 633 CB SER A 41 -0.851 -5.189 -10.590 1.00 0.00 C ATOM 634 OG SER A 41 0.502 -5.058 -11.006 1.00 0.00 O ATOM 0 H SER A 41 -3.062 -4.875 -9.396 1.00 0.00 H new ATOM 0 HA SER A 41 -0.351 -5.621 -8.532 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.214 -6.194 -10.804 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.483 -4.497 -11.146 1.00 0.00 H new ATOM 0 HG SER A 41 0.568 -5.242 -11.966 1.00 0.00 H new ATOM 640 N ASP A 42 -1.099 -2.476 -9.272 1.00 0.00 N ATOM 641 CA ASP A 42 -0.597 -1.095 -9.029 1.00 0.00 C ATOM 642 C ASP A 42 -0.502 -0.840 -7.524 1.00 0.00 C ATOM 643 O ASP A 42 0.278 -0.020 -7.080 1.00 0.00 O ATOM 644 CB ASP A 42 -1.522 -0.063 -9.687 1.00 0.00 C ATOM 645 CG ASP A 42 -2.876 -0.027 -8.975 1.00 0.00 C ATOM 646 OD1 ASP A 42 -3.091 -0.848 -8.103 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.677 0.828 -9.316 1.00 0.00 O ATOM 0 H ASP A 42 -1.970 -2.542 -9.798 1.00 0.00 H new ATOM 0 HA ASP A 42 0.394 -0.996 -9.472 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.060 0.923 -9.652 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.664 -0.311 -10.739 1.00 0.00 H new ATOM 652 N LEU A 43 -1.267 -1.540 -6.728 1.00 0.00 N ATOM 653 CA LEU A 43 -1.175 -1.322 -5.260 1.00 0.00 C ATOM 654 C LEU A 43 0.116 -1.970 -4.754 1.00 0.00 C ATOM 655 O LEU A 43 0.827 -1.405 -3.947 1.00 0.00 O ATOM 656 CB LEU A 43 -2.386 -1.948 -4.558 1.00 0.00 C ATOM 657 CG LEU A 43 -2.358 -1.623 -3.042 1.00 0.00 C ATOM 658 CD1 LEU A 43 -3.048 -0.280 -2.775 1.00 0.00 C ATOM 659 CD2 LEU A 43 -3.086 -2.728 -2.264 1.00 0.00 C ATOM 0 H LEU A 43 -1.942 -2.243 -7.028 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.166 -0.254 -5.043 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.307 -1.569 -5.001 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.382 -3.028 -4.705 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.320 -1.564 -2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.022 -0.063 -1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.529 0.510 -3.318 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.084 -0.330 -3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.065 -2.497 -1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.121 -2.790 -2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.590 -3.683 -2.438 1.00 0.00 H new ATOM 671 N LYS A 44 0.433 -3.150 -5.224 1.00 0.00 N ATOM 672 CA LYS A 44 1.687 -3.811 -4.759 1.00 0.00 C ATOM 673 C LYS A 44 2.856 -2.831 -4.922 1.00 0.00 C ATOM 674 O LYS A 44 3.778 -2.816 -4.132 1.00 0.00 O ATOM 675 CB LYS A 44 1.942 -5.083 -5.596 1.00 0.00 C ATOM 676 CG LYS A 44 1.319 -6.303 -4.908 1.00 0.00 C ATOM 677 CD LYS A 44 1.401 -7.516 -5.840 1.00 0.00 C ATOM 678 CE LYS A 44 1.152 -8.796 -5.041 1.00 0.00 C ATOM 679 NZ LYS A 44 0.004 -8.589 -4.114 1.00 0.00 N ATOM 0 H LYS A 44 -0.116 -3.678 -5.902 1.00 0.00 H new ATOM 0 HA LYS A 44 1.592 -4.093 -3.710 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.518 -4.962 -6.593 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.014 -5.235 -5.722 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.841 -6.513 -3.975 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.279 -6.098 -4.652 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.664 -7.424 -6.638 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.381 -7.557 -6.315 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.942 -9.624 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.045 -9.064 -4.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.371 -9.512 -3.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.324 -8.058 -3.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.743 -8.053 -4.600 1.00 0.00 H new ATOM 693 N LYS A 45 2.826 -2.014 -5.939 1.00 0.00 N ATOM 694 CA LYS A 45 3.931 -1.042 -6.144 1.00 0.00 C ATOM 695 C LYS A 45 3.865 0.045 -5.065 1.00 0.00 C ATOM 696 O LYS A 45 4.865 0.426 -4.489 1.00 0.00 O ATOM 697 CB LYS A 45 3.782 -0.406 -7.528 1.00 0.00 C ATOM 698 CG LYS A 45 4.823 0.698 -7.693 1.00 0.00 C ATOM 699 CD LYS A 45 4.932 1.092 -9.170 1.00 0.00 C ATOM 700 CE LYS A 45 3.620 1.733 -9.640 1.00 0.00 C ATOM 701 NZ LYS A 45 2.622 0.666 -9.934 1.00 0.00 N ATOM 0 H LYS A 45 2.082 -1.979 -6.636 1.00 0.00 H new ATOM 0 HA LYS A 45 4.891 -1.553 -6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.911 -1.161 -8.303 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.779 0.004 -7.646 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.544 1.566 -7.095 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.791 0.356 -7.326 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.758 1.790 -9.309 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.153 0.212 -9.774 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.235 2.404 -8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.796 2.336 -10.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.159 0.865 -10.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.103 -0.255 -9.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.907 0.642 -9.179 1.00 0.00 H new ATOM 715 N TYR A 46 2.692 0.545 -4.790 1.00 0.00 N ATOM 716 CA TYR A 46 2.546 1.607 -3.752 1.00 0.00 C ATOM 717 C TYR A 46 3.149 1.117 -2.432 1.00 0.00 C ATOM 718 O TYR A 46 3.610 1.894 -1.618 1.00 0.00 O ATOM 719 CB TYR A 46 1.056 1.913 -3.572 1.00 0.00 C ATOM 720 CG TYR A 46 0.831 2.854 -2.403 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.462 4.107 -2.374 1.00 0.00 C ATOM 722 CD2 TYR A 46 -0.021 2.478 -1.352 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.240 4.977 -1.299 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.241 3.350 -0.279 1.00 0.00 C ATOM 725 CZ TYR A 46 0.389 4.600 -0.252 1.00 0.00 C ATOM 726 OH TYR A 46 0.173 5.459 0.805 1.00 0.00 O ATOM 0 H TYR A 46 1.822 0.262 -5.242 1.00 0.00 H new ATOM 0 HA TYR A 46 3.070 2.512 -4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.660 2.359 -4.484 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.508 0.985 -3.407 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.118 4.400 -3.180 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.508 1.514 -1.371 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.726 5.941 -1.277 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.897 3.058 0.528 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.444 5.043 1.443 1.00 0.00 H new ATOM 736 N ILE A 47 3.160 -0.171 -2.218 1.00 0.00 N ATOM 737 CA ILE A 47 3.742 -0.711 -0.956 1.00 0.00 C ATOM 738 C ILE A 47 5.269 -0.735 -1.086 1.00 0.00 C ATOM 739 O ILE A 47 5.990 -0.557 -0.123 1.00 0.00 O ATOM 740 CB ILE A 47 3.213 -2.129 -0.709 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.720 -2.062 -0.368 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.967 -2.767 0.462 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.124 -3.470 -0.403 1.00 0.00 C ATOM 0 H ILE A 47 2.792 -0.872 -2.861 1.00 0.00 H new ATOM 0 HA ILE A 47 3.457 -0.079 -0.115 1.00 0.00 H new ATOM 0 HB ILE A 47 3.362 -2.729 -1.607 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.581 -1.622 0.619 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.202 -1.419 -1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.588 -3.774 0.634 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.030 -2.815 0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.820 -2.166 1.360 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.062 -3.422 -0.160 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.250 -3.894 -1.399 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.635 -4.099 0.326 1.00 0.00 H new ATOM 755 N ALA A 48 5.763 -0.953 -2.273 1.00 0.00 N ATOM 756 CA ALA A 48 7.238 -0.993 -2.475 1.00 0.00 C ATOM 757 C ALA A 48 7.825 0.422 -2.389 1.00 0.00 C ATOM 758 O ALA A 48 8.811 0.654 -1.716 1.00 0.00 O ATOM 759 CB ALA A 48 7.544 -1.584 -3.852 1.00 0.00 C ATOM 0 H ALA A 48 5.207 -1.106 -3.114 1.00 0.00 H new ATOM 0 HA ALA A 48 7.686 -1.611 -1.697 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.623 -1.615 -4.003 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.140 -2.595 -3.912 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.087 -0.964 -4.624 1.00 0.00 H new ATOM 765 N GLU A 49 7.240 1.366 -3.076 1.00 0.00 N ATOM 766 CA GLU A 49 7.785 2.754 -3.041 1.00 0.00 C ATOM 767 C GLU A 49 7.800 3.283 -1.603 1.00 0.00 C ATOM 768 O GLU A 49 8.752 3.909 -1.182 1.00 0.00 O ATOM 769 CB GLU A 49 6.936 3.673 -3.926 1.00 0.00 C ATOM 770 CG GLU A 49 5.548 3.856 -3.313 1.00 0.00 C ATOM 771 CD GLU A 49 4.636 4.558 -4.321 1.00 0.00 C ATOM 772 OE1 GLU A 49 4.450 4.017 -5.398 1.00 0.00 O ATOM 773 OE2 GLU A 49 4.138 5.623 -3.997 1.00 0.00 O ATOM 0 H GLU A 49 6.412 1.237 -3.658 1.00 0.00 H new ATOM 0 HA GLU A 49 8.807 2.738 -3.420 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.425 4.641 -4.033 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.847 3.248 -4.926 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.129 2.888 -3.039 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.617 4.444 -2.398 1.00 0.00 H new ATOM 780 N LEU A 50 6.764 3.049 -0.840 1.00 0.00 N ATOM 781 CA LEU A 50 6.774 3.569 0.567 1.00 0.00 C ATOM 782 C LEU A 50 7.923 2.913 1.340 1.00 0.00 C ATOM 783 O LEU A 50 8.509 3.518 2.215 1.00 0.00 O ATOM 784 CB LEU A 50 5.437 3.293 1.298 1.00 0.00 C ATOM 785 CG LEU A 50 4.343 4.278 0.834 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.008 3.908 1.510 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.725 5.731 1.209 1.00 0.00 C ATOM 0 H LEU A 50 5.929 2.534 -1.117 1.00 0.00 H new ATOM 0 HA LEU A 50 6.910 4.650 0.523 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.116 2.269 1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.581 3.384 2.375 1.00 0.00 H new ATOM 0 HG LEU A 50 4.244 4.212 -0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.232 4.601 1.186 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.728 2.892 1.231 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.119 3.969 2.593 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.942 6.411 0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.836 5.810 2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.666 5.996 0.727 1.00 0.00 H new ATOM 799 N GLU A 51 8.261 1.688 1.031 1.00 0.00 N ATOM 800 CA GLU A 51 9.380 1.032 1.768 1.00 0.00 C ATOM 801 C GLU A 51 10.689 1.785 1.487 1.00 0.00 C ATOM 802 O GLU A 51 11.580 1.819 2.312 1.00 0.00 O ATOM 803 CB GLU A 51 9.520 -0.434 1.331 1.00 0.00 C ATOM 804 CG GLU A 51 8.384 -1.259 1.935 1.00 0.00 C ATOM 805 CD GLU A 51 8.390 -2.660 1.323 1.00 0.00 C ATOM 806 OE1 GLU A 51 7.752 -2.841 0.298 1.00 0.00 O ATOM 807 OE2 GLU A 51 9.030 -3.530 1.890 1.00 0.00 O ATOM 0 H GLU A 51 7.817 1.120 0.310 1.00 0.00 H new ATOM 0 HA GLU A 51 9.165 1.059 2.836 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.496 -0.504 0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.483 -0.830 1.654 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.502 -1.323 3.017 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.427 -0.772 1.747 1.00 0.00 H new ATOM 814 N VAL A 52 10.820 2.387 0.328 1.00 0.00 N ATOM 815 CA VAL A 52 12.077 3.131 0.010 1.00 0.00 C ATOM 816 C VAL A 52 12.021 4.540 0.612 1.00 0.00 C ATOM 817 O VAL A 52 13.035 5.181 0.801 1.00 0.00 O ATOM 818 CB VAL A 52 12.243 3.233 -1.514 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.415 4.164 -1.847 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.524 1.846 -2.099 1.00 0.00 C ATOM 0 H VAL A 52 10.113 2.394 -0.407 1.00 0.00 H new ATOM 0 HA VAL A 52 12.924 2.594 0.436 1.00 0.00 H new ATOM 0 HB VAL A 52 11.324 3.632 -1.944 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.529 4.233 -2.929 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.219 5.156 -1.439 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.331 3.766 -1.411 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.641 1.924 -3.180 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.439 1.446 -1.663 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.692 1.180 -1.871 1.00 0.00 H new ATOM 830 N GLN A 53 10.847 5.037 0.908 1.00 0.00 N ATOM 831 CA GLN A 53 10.738 6.412 1.486 1.00 0.00 C ATOM 832 C GLN A 53 10.741 6.325 3.012 1.00 0.00 C ATOM 833 O GLN A 53 10.808 7.326 3.698 1.00 0.00 O ATOM 834 CB GLN A 53 9.440 7.072 1.008 1.00 0.00 C ATOM 835 CG GLN A 53 9.558 7.412 -0.481 1.00 0.00 C ATOM 836 CD GLN A 53 10.555 8.557 -0.667 1.00 0.00 C ATOM 837 OE1 GLN A 53 10.229 9.705 -0.439 1.00 0.00 O ATOM 838 NE2 GLN A 53 11.766 8.292 -1.075 1.00 0.00 N ATOM 0 H GLN A 53 9.960 4.551 0.775 1.00 0.00 H new ATOM 0 HA GLN A 53 11.586 7.012 1.156 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.596 6.402 1.173 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.246 7.977 1.584 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.886 6.536 -1.040 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.584 7.696 -0.878 1.00 0.00 H new ATOM 0 HE21 GLN A 53 12.040 7.328 -1.267 1.00 0.00 H new ATOM 0 HE22 GLN A 53 12.438 9.048 -1.202 1.00 0.00 H new ATOM 847 N THR A 54 10.662 5.130 3.545 1.00 0.00 N ATOM 848 CA THR A 54 10.650 4.944 5.029 1.00 0.00 C ATOM 849 C THR A 54 11.872 4.101 5.429 1.00 0.00 C ATOM 850 O THR A 54 12.325 4.141 6.555 1.00 0.00 O ATOM 851 CB THR A 54 9.315 4.261 5.419 1.00 0.00 C ATOM 852 OG1 THR A 54 8.519 5.189 6.139 1.00 0.00 O ATOM 853 CG2 THR A 54 9.529 3.011 6.289 1.00 0.00 C ATOM 0 H THR A 54 10.605 4.265 3.007 1.00 0.00 H new ATOM 0 HA THR A 54 10.715 5.895 5.557 1.00 0.00 H new ATOM 0 HB THR A 54 8.823 3.945 4.499 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.671 4.767 6.389 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.563 2.569 6.535 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.131 2.286 5.742 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.045 3.291 7.208 1.00 0.00 H new