USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 407 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 41 CYS SG : rot 2:sc= -2.05! USER MOD Set 1.2: A 44 CYS SG : rot -44:sc= 1.25 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -5.33! C(o=-10!,f=-11!) USER MOD Set 1.4: A 61 SER OG : rot -150:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.33! C(o=-10!,f=-12!) USER MOD Set 2.1: A 10 CYS SG : rot 140:sc= -2.07 USER MOD Set 2.2: A 13 CYS SG : rot -34:sc= -0.332 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -1.84 K(o=-8.1,f=-9.5) USER MOD Set 2.4: A 27 GLN : amide:sc= -1.24 K(o=-8.1,f=-12!) USER MOD Set 2.5: A 30 HIS : no HD1:sc= -2.57! C(o=-8.1!,f=-10!) USER MOD Single : A 9 GLN : amide:sc= -4.82! C(o=-4.8!,f=-5.2!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 109:sc= -2.67! USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0489 K(o=-0.049,f=-1.6!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0398) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -37:sc= 0.23 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.666 -11.278 10.182 1.00 0.00 N ATOM 60 CA GLY A 7 -12.371 -9.859 10.104 1.00 0.00 C ATOM 61 C GLY A 7 -12.163 -9.387 8.679 1.00 0.00 C ATOM 62 O GLY A 7 -11.618 -10.117 7.849 1.00 0.00 O ATOM 0 HA2 GLY A 7 -13.189 -9.296 10.554 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.476 -9.644 10.689 1.00 0.00 H new ATOM 66 N LEU A 8 -12.598 -8.166 8.392 1.00 0.00 N ATOM 67 CA LEU A 8 -12.458 -7.598 7.055 1.00 0.00 C ATOM 68 C LEU A 8 -11.020 -7.158 6.799 1.00 0.00 C ATOM 69 O LEU A 8 -10.243 -6.967 7.734 1.00 0.00 O ATOM 70 CB LEU A 8 -13.405 -6.409 6.883 1.00 0.00 C ATOM 71 CG LEU A 8 -14.894 -6.706 7.062 1.00 0.00 C ATOM 72 CD1 LEU A 8 -15.671 -5.420 7.300 1.00 0.00 C ATOM 73 CD2 LEU A 8 -15.441 -7.445 5.849 1.00 0.00 C ATOM 0 H LEU A 8 -13.051 -7.549 9.067 1.00 0.00 H new ATOM 0 HA LEU A 8 -12.718 -8.369 6.330 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -13.120 -5.637 7.598 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -13.255 -5.992 5.887 1.00 0.00 H new ATOM 0 HG LEU A 8 -15.014 -7.346 7.936 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -16.729 -5.652 7.425 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -15.298 -4.931 8.200 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -15.544 -4.755 6.446 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -16.502 -7.648 5.994 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -15.308 -6.831 4.958 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -14.905 -8.386 5.724 1.00 0.00 H new ATOM 85 N GLN A 9 -10.674 -6.997 5.526 1.00 0.00 N ATOM 86 CA GLN A 9 -9.330 -6.578 5.147 1.00 0.00 C ATOM 87 C GLN A 9 -9.373 -5.612 3.967 1.00 0.00 C ATOM 88 O GLN A 9 -9.759 -5.985 2.859 1.00 0.00 O ATOM 89 CB GLN A 9 -8.474 -7.795 4.793 1.00 0.00 C ATOM 90 CG GLN A 9 -7.021 -7.454 4.505 1.00 0.00 C ATOM 91 CD GLN A 9 -6.148 -7.526 5.742 1.00 0.00 C ATOM 92 OE1 GLN A 9 -6.148 -8.528 6.459 1.00 0.00 O ATOM 93 NE2 GLN A 9 -5.397 -6.462 6.000 1.00 0.00 N ATOM 0 H GLN A 9 -11.306 -7.150 4.740 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.884 -6.064 5.998 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -8.515 -8.509 5.616 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.902 -8.289 3.921 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.634 -8.139 3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.964 -6.451 4.083 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.428 -5.653 5.379 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.789 -6.453 6.819 1.00 0.00 H new ATOM 102 N CYS A 10 -8.975 -4.368 4.213 1.00 0.00 N ATOM 103 CA CYS A 10 -8.968 -3.347 3.172 1.00 0.00 C ATOM 104 C CYS A 10 -7.862 -3.614 2.155 1.00 0.00 C ATOM 105 O CYS A 10 -6.820 -4.177 2.490 1.00 0.00 O ATOM 106 CB CYS A 10 -8.784 -1.960 3.790 1.00 0.00 C ATOM 107 SG CYS A 10 -8.145 -0.708 2.631 1.00 0.00 S ATOM 0 H CYS A 10 -8.653 -4.043 5.125 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.928 -3.383 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.742 -1.620 4.184 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.101 -2.039 4.636 1.00 0.00 H new ATOM 0 HG CYS A 10 -8.755 0.422 2.833 1.00 0.00 H new ATOM 112 N GLU A 11 -8.097 -3.206 0.912 1.00 0.00 N ATOM 113 CA GLU A 11 -7.121 -3.402 -0.153 1.00 0.00 C ATOM 114 C GLU A 11 -6.329 -2.122 -0.407 1.00 0.00 C ATOM 115 O GLU A 11 -5.164 -2.169 -0.803 1.00 0.00 O ATOM 116 CB GLU A 11 -7.820 -3.846 -1.440 1.00 0.00 C ATOM 117 CG GLU A 11 -8.840 -2.845 -1.955 1.00 0.00 C ATOM 118 CD GLU A 11 -9.875 -3.482 -2.863 1.00 0.00 C ATOM 119 OE1 GLU A 11 -10.830 -4.091 -2.337 1.00 0.00 O ATOM 120 OE2 GLU A 11 -9.729 -3.373 -4.098 1.00 0.00 O ATOM 0 H GLU A 11 -8.954 -2.738 0.618 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.428 -4.181 0.163 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.069 -4.016 -2.211 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -8.317 -4.800 -1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.343 -2.377 -1.109 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -8.324 -2.053 -2.498 1.00 0.00 H new ATOM 127 N ILE A 12 -6.970 -0.981 -0.177 1.00 0.00 N ATOM 128 CA ILE A 12 -6.326 0.311 -0.381 1.00 0.00 C ATOM 129 C ILE A 12 -4.984 0.375 0.341 1.00 0.00 C ATOM 130 O ILE A 12 -3.939 0.559 -0.284 1.00 0.00 O ATOM 131 CB ILE A 12 -7.217 1.467 0.111 1.00 0.00 C ATOM 132 CG1 ILE A 12 -8.518 1.514 -0.692 1.00 0.00 C ATOM 133 CG2 ILE A 12 -6.474 2.790 0.002 1.00 0.00 C ATOM 134 CD1 ILE A 12 -9.702 0.921 0.042 1.00 0.00 C ATOM 0 H ILE A 12 -7.934 -0.925 0.151 1.00 0.00 H new ATOM 0 HA ILE A 12 -6.165 0.419 -1.454 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.464 1.296 1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.741 2.550 -0.948 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.376 0.978 -1.630 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.116 3.598 0.353 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.572 2.752 0.612 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.201 2.969 -1.038 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.590 0.988 -0.586 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.500 -0.125 0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.870 1.472 0.967 1.00 0.00 H new ATOM 146 N CYS A 13 -5.020 0.221 1.660 1.00 0.00 N ATOM 147 CA CYS A 13 -3.807 0.260 2.468 1.00 0.00 C ATOM 148 C CYS A 13 -3.494 -1.117 3.046 1.00 0.00 C ATOM 149 O CYS A 13 -2.333 -1.516 3.132 1.00 0.00 O ATOM 150 CB CYS A 13 -3.956 1.279 3.600 1.00 0.00 C ATOM 151 SG CYS A 13 -5.345 0.940 4.728 1.00 0.00 S ATOM 0 H CYS A 13 -5.876 0.068 2.192 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.981 0.561 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.031 1.303 4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.087 2.271 3.167 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.324 0.404 4.062 1.00 0.00 H new ATOM 156 N GLY A 14 -4.538 -1.838 3.441 1.00 0.00 N ATOM 157 CA GLY A 14 -4.354 -3.162 4.006 1.00 0.00 C ATOM 158 C GLY A 14 -4.742 -3.227 5.470 1.00 0.00 C ATOM 159 O GLY A 14 -4.096 -3.914 6.261 1.00 0.00 O ATOM 0 H GLY A 14 -5.508 -1.529 3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.950 -3.880 3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.311 -3.459 3.896 1.00 0.00 H new ATOM 163 N PHE A 15 -5.799 -2.508 5.833 1.00 0.00 N ATOM 164 CA PHE A 15 -6.271 -2.485 7.213 1.00 0.00 C ATOM 165 C PHE A 15 -7.193 -3.668 7.493 1.00 0.00 C ATOM 166 O PHE A 15 -7.524 -4.439 6.592 1.00 0.00 O ATOM 167 CB PHE A 15 -7.004 -1.173 7.501 1.00 0.00 C ATOM 168 CG PHE A 15 -7.206 -0.909 8.966 1.00 0.00 C ATOM 169 CD1 PHE A 15 -6.120 -0.783 9.817 1.00 0.00 C ATOM 170 CD2 PHE A 15 -8.482 -0.787 9.492 1.00 0.00 C ATOM 171 CE1 PHE A 15 -6.303 -0.540 11.166 1.00 0.00 C ATOM 172 CE2 PHE A 15 -8.671 -0.543 10.839 1.00 0.00 C ATOM 173 CZ PHE A 15 -7.580 -0.421 11.677 1.00 0.00 C ATOM 0 H PHE A 15 -6.345 -1.934 5.191 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.404 -2.561 7.869 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.440 -0.348 7.065 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -7.975 -1.192 7.006 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.119 -0.876 9.422 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -9.339 -0.884 8.842 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.448 -0.443 11.819 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.671 -0.448 11.236 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.726 -0.233 12.730 1.00 0.00 H new ATOM 183 N THR A 16 -7.604 -3.806 8.750 1.00 0.00 N ATOM 184 CA THR A 16 -8.485 -4.895 9.150 1.00 0.00 C ATOM 185 C THR A 16 -9.459 -4.444 10.233 1.00 0.00 C ATOM 186 O THR A 16 -9.061 -3.825 11.220 1.00 0.00 O ATOM 187 CB THR A 16 -7.684 -6.105 9.667 1.00 0.00 C ATOM 188 OG1 THR A 16 -6.531 -5.657 10.389 1.00 0.00 O ATOM 189 CG2 THR A 16 -7.252 -7.000 8.516 1.00 0.00 C ATOM 0 H THR A 16 -7.340 -3.177 9.508 1.00 0.00 H new ATOM 0 HA THR A 16 -9.044 -5.192 8.263 1.00 0.00 H new ATOM 0 HB THR A 16 -8.327 -6.681 10.332 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.028 -6.432 10.716 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.688 -7.847 8.906 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.133 -7.363 7.987 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.625 -6.432 7.829 1.00 0.00 H new ATOM 197 N CYS A 17 -10.735 -4.759 10.043 1.00 0.00 N ATOM 198 CA CYS A 17 -11.767 -4.386 11.004 1.00 0.00 C ATOM 199 C CYS A 17 -12.789 -5.506 11.167 1.00 0.00 C ATOM 200 O CYS A 17 -13.086 -6.231 10.218 1.00 0.00 O ATOM 201 CB CYS A 17 -12.467 -3.101 10.560 1.00 0.00 C ATOM 202 SG CYS A 17 -13.621 -3.326 9.187 1.00 0.00 S ATOM 0 H CYS A 17 -11.080 -5.272 9.232 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.286 -4.215 11.967 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.007 -2.682 11.409 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.712 -2.370 10.270 1.00 0.00 H new ATOM 0 HG CYS A 17 -14.840 -3.196 9.619 1.00 0.00 H new ATOM 208 N ARG A 18 -13.322 -5.642 12.377 1.00 0.00 N ATOM 209 CA ARG A 18 -14.309 -6.676 12.666 1.00 0.00 C ATOM 210 C ARG A 18 -15.706 -6.223 12.253 1.00 0.00 C ATOM 211 O ARG A 18 -16.458 -6.981 11.641 1.00 0.00 O ATOM 212 CB ARG A 18 -14.293 -7.025 14.155 1.00 0.00 C ATOM 213 CG ARG A 18 -13.151 -7.946 14.552 1.00 0.00 C ATOM 214 CD ARG A 18 -11.829 -7.196 14.622 1.00 0.00 C ATOM 215 NE ARG A 18 -10.688 -8.077 14.391 1.00 0.00 N ATOM 216 CZ ARG A 18 -9.476 -7.640 14.066 1.00 0.00 C ATOM 217 NH1 ARG A 18 -9.250 -6.341 13.934 1.00 0.00 N ATOM 218 NH2 ARG A 18 -8.488 -8.504 13.872 1.00 0.00 N ATOM 0 H ARG A 18 -13.087 -5.049 13.173 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.048 -7.564 12.090 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.224 -6.104 14.735 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -15.239 -7.498 14.419 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.366 -8.398 15.520 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.071 -8.760 13.831 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.826 -6.397 13.881 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.731 -6.724 15.600 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.829 -9.083 14.484 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.007 -5.674 14.082 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.319 -6.008 13.684 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.659 -9.505 13.972 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.558 -8.168 13.623 1.00 0.00 H new ATOM 232 N GLN A 19 -16.046 -4.984 12.593 1.00 0.00 N ATOM 233 CA GLN A 19 -17.354 -4.432 12.259 1.00 0.00 C ATOM 234 C GLN A 19 -17.342 -3.809 10.867 1.00 0.00 C ATOM 235 O GLN A 19 -16.521 -2.940 10.571 1.00 0.00 O ATOM 236 CB GLN A 19 -17.769 -3.387 13.296 1.00 0.00 C ATOM 237 CG GLN A 19 -17.904 -3.945 14.703 1.00 0.00 C ATOM 238 CD GLN A 19 -19.296 -4.471 14.991 1.00 0.00 C ATOM 239 OE1 GLN A 19 -19.542 -5.676 14.935 1.00 0.00 O ATOM 240 NE2 GLN A 19 -20.218 -3.567 15.303 1.00 0.00 N ATOM 0 H GLN A 19 -15.434 -4.344 13.099 1.00 0.00 H new ATOM 0 HA GLN A 19 -18.078 -5.247 12.266 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -17.034 -2.582 13.303 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -18.720 -2.947 12.996 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -17.180 -4.748 14.842 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -17.658 -3.166 15.424 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -19.971 -2.578 15.338 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -21.173 -3.862 15.508 1.00 0.00 H new ATOM 249 N LYS A 20 -18.257 -4.258 10.016 1.00 0.00 N ATOM 250 CA LYS A 20 -18.354 -3.744 8.654 1.00 0.00 C ATOM 251 C LYS A 20 -18.361 -2.219 8.648 1.00 0.00 C ATOM 252 O LYS A 20 -17.588 -1.588 7.927 1.00 0.00 O ATOM 253 CB LYS A 20 -19.620 -4.273 7.976 1.00 0.00 C ATOM 254 CG LYS A 20 -19.885 -3.654 6.615 1.00 0.00 C ATOM 255 CD LYS A 20 -18.984 -4.251 5.546 1.00 0.00 C ATOM 256 CE LYS A 20 -19.502 -3.949 4.148 1.00 0.00 C ATOM 257 NZ LYS A 20 -20.455 -4.990 3.674 1.00 0.00 N ATOM 0 H LYS A 20 -18.943 -4.977 10.245 1.00 0.00 H new ATOM 0 HA LYS A 20 -17.481 -4.088 8.099 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -19.537 -5.354 7.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.475 -4.084 8.625 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.929 -3.809 6.341 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -19.725 -2.577 6.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.975 -3.853 5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -18.918 -5.330 5.685 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -19.995 -2.977 4.145 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -18.663 -3.883 3.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -20.786 -4.749 2.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -19.978 -5.914 3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -21.269 -5.036 4.320 1.00 0.00 H new ATOM 271 N ALA A 21 -19.237 -1.632 9.456 1.00 0.00 N ATOM 272 CA ALA A 21 -19.341 -0.180 9.545 1.00 0.00 C ATOM 273 C ALA A 21 -17.962 0.465 9.619 1.00 0.00 C ATOM 274 O ALA A 21 -17.654 1.384 8.860 1.00 0.00 O ATOM 275 CB ALA A 21 -20.177 0.215 10.754 1.00 0.00 C ATOM 0 H ALA A 21 -19.885 -2.139 10.059 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.834 0.181 8.642 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -20.247 1.301 10.809 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -21.177 -0.209 10.659 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -19.707 -0.165 11.661 1.00 0.00 H new ATOM 281 N SER A 22 -17.134 -0.021 10.539 1.00 0.00 N ATOM 282 CA SER A 22 -15.788 0.512 10.715 1.00 0.00 C ATOM 283 C SER A 22 -15.089 0.677 9.369 1.00 0.00 C ATOM 284 O SER A 22 -14.460 1.703 9.104 1.00 0.00 O ATOM 285 CB SER A 22 -14.967 -0.407 11.620 1.00 0.00 C ATOM 286 OG SER A 22 -15.363 -0.277 12.974 1.00 0.00 O ATOM 0 H SER A 22 -17.372 -0.783 11.174 1.00 0.00 H new ATOM 0 HA SER A 22 -15.870 1.492 11.184 1.00 0.00 H new ATOM 0 HB2 SER A 22 -15.090 -1.442 11.300 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.908 -0.167 11.523 1.00 0.00 H new ATOM 0 HG SER A 22 -14.824 -0.876 13.531 1.00 0.00 H new ATOM 292 N LEU A 23 -15.203 -0.340 8.522 1.00 0.00 N ATOM 293 CA LEU A 23 -14.582 -0.310 7.202 1.00 0.00 C ATOM 294 C LEU A 23 -15.016 0.928 6.424 1.00 0.00 C ATOM 295 O LEU A 23 -14.183 1.711 5.970 1.00 0.00 O ATOM 296 CB LEU A 23 -14.944 -1.572 6.418 1.00 0.00 C ATOM 297 CG LEU A 23 -14.097 -1.858 5.177 1.00 0.00 C ATOM 298 CD1 LEU A 23 -12.644 -2.085 5.563 1.00 0.00 C ATOM 299 CD2 LEU A 23 -14.645 -3.060 4.422 1.00 0.00 C ATOM 0 H LEU A 23 -15.720 -1.196 8.725 1.00 0.00 H new ATOM 0 HA LEU A 23 -13.501 -0.271 7.337 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -14.868 -2.427 7.090 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.988 -1.499 6.112 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.145 -0.990 4.520 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.057 -2.287 4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -12.256 -1.195 6.058 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -12.576 -2.936 6.241 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -14.030 -3.248 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -14.628 -3.936 5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.670 -2.858 4.111 1.00 0.00 H new ATOM 311 N ASN A 24 -16.326 1.099 6.277 1.00 0.00 N ATOM 312 CA ASN A 24 -16.871 2.243 5.555 1.00 0.00 C ATOM 313 C ASN A 24 -16.215 3.541 6.018 1.00 0.00 C ATOM 314 O ASN A 24 -15.776 4.351 5.201 1.00 0.00 O ATOM 315 CB ASN A 24 -18.386 2.325 5.756 1.00 0.00 C ATOM 316 CG ASN A 24 -19.134 1.288 4.941 1.00 0.00 C ATOM 317 OD1 ASN A 24 -18.604 0.744 3.972 1.00 0.00 O ATOM 318 ND2 ASN A 24 -20.373 1.010 5.331 1.00 0.00 N ATOM 0 H ASN A 24 -17.029 0.460 6.648 1.00 0.00 H new ATOM 0 HA ASN A 24 -16.658 2.107 4.495 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -18.618 2.189 6.812 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -18.733 3.320 5.479 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -20.926 0.321 4.821 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -20.772 1.486 6.140 1.00 0.00 H new ATOM 325 N TRP A 25 -16.151 3.730 7.330 1.00 0.00 N ATOM 326 CA TRP A 25 -15.548 4.928 7.902 1.00 0.00 C ATOM 327 C TRP A 25 -14.047 4.962 7.636 1.00 0.00 C ATOM 328 O TRP A 25 -13.440 6.032 7.583 1.00 0.00 O ATOM 329 CB TRP A 25 -15.813 4.990 9.407 1.00 0.00 C ATOM 330 CG TRP A 25 -15.019 6.051 10.107 1.00 0.00 C ATOM 331 CD1 TRP A 25 -13.663 6.087 10.268 1.00 0.00 C ATOM 332 CD2 TRP A 25 -15.532 7.228 10.741 1.00 0.00 C ATOM 333 NE1 TRP A 25 -13.302 7.215 10.965 1.00 0.00 N ATOM 334 CE2 TRP A 25 -14.430 7.932 11.266 1.00 0.00 C ATOM 335 CE3 TRP A 25 -16.814 7.756 10.915 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -14.575 9.134 11.952 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -16.955 8.949 11.597 1.00 0.00 C ATOM 338 CH2 TRP A 25 -15.841 9.628 12.108 1.00 0.00 C ATOM 0 H TRP A 25 -16.509 3.069 8.019 1.00 0.00 H new ATOM 0 HA TRP A 25 -16.003 5.796 7.425 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -16.875 5.171 9.574 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.581 4.021 9.850 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -12.976 5.339 9.901 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -12.349 7.476 11.217 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -17.679 7.241 10.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -13.718 9.659 12.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.941 9.366 11.739 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -15.985 10.560 12.635 1.00 0.00 H new ATOM 349 N HIS A 26 -13.453 3.784 7.468 1.00 0.00 N ATOM 350 CA HIS A 26 -12.022 3.680 7.207 1.00 0.00 C ATOM 351 C HIS A 26 -11.725 3.880 5.724 1.00 0.00 C ATOM 352 O HIS A 26 -10.580 4.114 5.337 1.00 0.00 O ATOM 353 CB HIS A 26 -11.496 2.319 7.665 1.00 0.00 C ATOM 354 CG HIS A 26 -10.252 1.887 6.952 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.985 2.117 7.444 1.00 0.00 N ATOM 356 CD2 HIS A 26 -10.086 1.233 5.779 1.00 0.00 C ATOM 357 CE1 HIS A 26 -8.092 1.626 6.603 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.735 1.083 5.584 1.00 0.00 N ATOM 0 H HIS A 26 -13.941 2.889 7.508 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.517 4.465 7.770 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -11.296 2.357 8.736 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -12.272 1.569 7.512 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.870 0.892 5.119 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.020 1.662 6.727 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -8.299 0.627 4.783 1.00 0.00 H new ATOM 366 N GLN A 27 -12.763 3.786 4.899 1.00 0.00 N ATOM 367 CA GLN A 27 -12.612 3.956 3.459 1.00 0.00 C ATOM 368 C GLN A 27 -12.844 5.408 3.054 1.00 0.00 C ATOM 369 O GLN A 27 -12.116 5.956 2.226 1.00 0.00 O ATOM 370 CB GLN A 27 -13.586 3.044 2.712 1.00 0.00 C ATOM 371 CG GLN A 27 -13.371 1.565 2.989 1.00 0.00 C ATOM 372 CD GLN A 27 -12.421 0.918 2.000 1.00 0.00 C ATOM 373 OE1 GLN A 27 -12.501 1.160 0.796 1.00 0.00 O ATOM 374 NE2 GLN A 27 -11.514 0.090 2.505 1.00 0.00 N ATOM 0 H GLN A 27 -13.717 3.593 5.203 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.591 3.683 3.192 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.606 3.312 2.988 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.489 3.222 1.641 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.978 1.442 3.998 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -14.331 1.050 2.955 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.484 -0.082 3.510 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.848 -0.374 1.888 1.00 0.00 H new ATOM 383 N ARG A 28 -13.861 6.026 3.644 1.00 0.00 N ATOM 384 CA ARG A 28 -14.190 7.415 3.344 1.00 0.00 C ATOM 385 C ARG A 28 -12.953 8.301 3.450 1.00 0.00 C ATOM 386 O ARG A 28 -12.788 9.251 2.685 1.00 0.00 O ATOM 387 CB ARG A 28 -15.277 7.921 4.294 1.00 0.00 C ATOM 388 CG ARG A 28 -14.757 8.283 5.676 1.00 0.00 C ATOM 389 CD ARG A 28 -15.890 8.670 6.614 1.00 0.00 C ATOM 390 NE ARG A 28 -16.192 10.097 6.546 1.00 0.00 N ATOM 391 CZ ARG A 28 -17.427 10.586 6.498 1.00 0.00 C ATOM 392 NH1 ARG A 28 -18.468 9.765 6.509 1.00 0.00 N ATOM 393 NH2 ARG A 28 -17.621 11.897 6.438 1.00 0.00 N ATOM 0 H ARG A 28 -14.472 5.587 4.333 1.00 0.00 H new ATOM 0 HA ARG A 28 -14.562 7.461 2.321 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.754 8.797 3.854 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -16.046 7.155 4.393 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.211 7.437 6.093 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.051 9.110 5.595 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.782 8.098 6.360 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.621 8.404 7.636 1.00 0.00 H new ATOM 0 HE ARG A 28 -15.412 10.755 6.535 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -18.322 8.757 6.554 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -19.415 10.142 6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -16.822 12.531 6.429 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -18.569 12.271 6.401 1.00 0.00 H new ATOM 407 N LYS A 29 -12.085 7.985 4.405 1.00 0.00 N ATOM 408 CA LYS A 29 -10.861 8.751 4.613 1.00 0.00 C ATOM 409 C LYS A 29 -9.930 8.625 3.411 1.00 0.00 C ATOM 410 O LYS A 29 -9.317 9.603 2.983 1.00 0.00 O ATOM 411 CB LYS A 29 -10.146 8.275 5.879 1.00 0.00 C ATOM 412 CG LYS A 29 -9.290 7.038 5.665 1.00 0.00 C ATOM 413 CD LYS A 29 -8.491 6.691 6.910 1.00 0.00 C ATOM 414 CE LYS A 29 -9.268 5.761 7.830 1.00 0.00 C ATOM 415 NZ LYS A 29 -8.791 5.849 9.238 1.00 0.00 N ATOM 0 H LYS A 29 -12.206 7.203 5.048 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.133 9.800 4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.517 9.081 6.256 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.889 8.064 6.648 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.927 6.196 5.394 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.610 7.205 4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.552 6.218 6.621 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.236 7.605 7.446 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.328 6.012 7.789 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.169 4.735 7.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.345 5.201 9.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.786 5.585 9.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.908 6.823 9.584 1.00 0.00 H new ATOM 429 N HIS A 30 -9.829 7.414 2.871 1.00 0.00 N ATOM 430 CA HIS A 30 -8.973 7.161 1.717 1.00 0.00 C ATOM 431 C HIS A 30 -9.264 8.156 0.597 1.00 0.00 C ATOM 432 O HIS A 30 -8.346 8.699 -0.017 1.00 0.00 O ATOM 433 CB HIS A 30 -9.173 5.732 1.211 1.00 0.00 C ATOM 434 CG HIS A 30 -8.472 4.700 2.039 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.201 4.876 2.543 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.873 3.475 2.453 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.849 3.803 3.229 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.847 2.938 3.190 1.00 0.00 N ATOM 0 H HIS A 30 -10.329 6.594 3.214 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.936 7.286 2.030 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.240 5.508 1.192 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.815 5.666 0.183 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.823 3.007 2.243 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.906 3.658 3.735 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.854 2.020 3.635 1.00 0.00 H new ATOM 521 N LEU A 37 -1.485 12.169 -2.264 1.00 0.00 N ATOM 522 CA LEU A 37 -0.682 11.419 -3.225 1.00 0.00 C ATOM 523 C LEU A 37 -0.673 12.111 -4.584 1.00 0.00 C ATOM 524 O LEU A 37 -1.691 12.157 -5.275 1.00 0.00 O ATOM 525 CB LEU A 37 -1.222 9.995 -3.368 1.00 0.00 C ATOM 526 CG LEU A 37 -1.693 9.323 -2.078 1.00 0.00 C ATOM 527 CD1 LEU A 37 -2.198 7.917 -2.362 1.00 0.00 C ATOM 528 CD2 LEU A 37 -0.569 9.290 -1.052 1.00 0.00 C ATOM 0 HA LEU A 37 0.342 11.377 -2.853 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.056 10.013 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.443 9.376 -3.813 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.516 9.907 -1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.529 7.454 -1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.033 7.965 -3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.394 7.323 -2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.923 8.808 -0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.275 8.730 -1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.253 10.308 -0.825 1.00 0.00 H new ATOM 540 N ARG A 38 0.484 12.644 -4.963 1.00 0.00 N ATOM 541 CA ARG A 38 0.626 13.332 -6.240 1.00 0.00 C ATOM 542 C ARG A 38 1.644 12.624 -7.129 1.00 0.00 C ATOM 543 O ARG A 38 1.626 12.772 -8.351 1.00 0.00 O ATOM 544 CB ARG A 38 1.051 14.785 -6.017 1.00 0.00 C ATOM 545 CG ARG A 38 2.369 14.926 -5.274 1.00 0.00 C ATOM 546 CD ARG A 38 2.153 15.056 -3.775 1.00 0.00 C ATOM 547 NE ARG A 38 1.218 16.130 -3.448 1.00 0.00 N ATOM 548 CZ ARG A 38 1.580 17.399 -3.300 1.00 0.00 C ATOM 549 NH1 ARG A 38 2.849 17.752 -3.450 1.00 0.00 N ATOM 550 NH2 ARG A 38 0.671 18.319 -3.002 1.00 0.00 N ATOM 0 H ARG A 38 1.336 12.612 -4.404 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.342 13.317 -6.741 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.133 15.283 -6.983 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.271 15.301 -5.457 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.997 14.059 -5.478 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.904 15.801 -5.643 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.775 14.113 -3.380 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.109 15.246 -3.286 1.00 0.00 H new ATOM 0 HE ARG A 38 0.234 15.892 -3.327 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.550 17.048 -3.680 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.124 18.728 -3.336 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.306 18.051 -2.886 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.950 19.294 -2.888 1.00 0.00 H new ATOM 564 N PHE A 39 2.531 11.855 -6.506 1.00 0.00 N ATOM 565 CA PHE A 39 3.558 11.124 -7.240 1.00 0.00 C ATOM 566 C PHE A 39 3.164 9.661 -7.417 1.00 0.00 C ATOM 567 O PHE A 39 3.288 8.844 -6.505 1.00 0.00 O ATOM 568 CB PHE A 39 4.900 11.218 -6.511 1.00 0.00 C ATOM 569 CG PHE A 39 5.324 12.628 -6.215 1.00 0.00 C ATOM 570 CD1 PHE A 39 6.009 13.373 -7.162 1.00 0.00 C ATOM 571 CD2 PHE A 39 5.039 13.209 -4.990 1.00 0.00 C ATOM 572 CE1 PHE A 39 6.400 14.671 -6.893 1.00 0.00 C ATOM 573 CE2 PHE A 39 5.427 14.507 -4.716 1.00 0.00 C ATOM 574 CZ PHE A 39 6.110 15.238 -5.668 1.00 0.00 C ATOM 0 H PHE A 39 2.559 11.722 -5.495 1.00 0.00 H new ATOM 0 HA PHE A 39 3.655 11.577 -8.227 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.836 10.662 -5.575 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.668 10.736 -7.116 1.00 0.00 H new ATOM 0 HD1 PHE A 39 6.240 12.934 -8.121 1.00 0.00 H new ATOM 0 HD2 PHE A 39 4.508 12.641 -4.241 1.00 0.00 H new ATOM 0 HE1 PHE A 39 6.932 15.241 -7.640 1.00 0.00 H new ATOM 0 HE2 PHE A 39 5.196 14.949 -3.758 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.417 16.251 -5.455 1.00 0.00 H new ATOM 584 N PRO A 40 2.675 9.321 -8.619 1.00 0.00 N ATOM 585 CA PRO A 40 2.252 7.956 -8.945 1.00 0.00 C ATOM 586 C PRO A 40 3.429 6.992 -9.042 1.00 0.00 C ATOM 587 O PRO A 40 4.585 7.412 -9.109 1.00 0.00 O ATOM 588 CB PRO A 40 1.573 8.111 -10.308 1.00 0.00 C ATOM 589 CG PRO A 40 2.194 9.326 -10.905 1.00 0.00 C ATOM 590 CD PRO A 40 2.498 10.244 -9.753 1.00 0.00 C ATOM 0 HA PRO A 40 1.604 7.536 -8.176 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.738 7.234 -10.934 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.495 8.229 -10.202 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.102 9.072 -11.452 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.517 9.802 -11.615 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.396 10.834 -9.935 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.685 10.948 -9.575 1.00 0.00 H new ATOM 598 N CYS A 41 3.129 5.698 -9.050 1.00 0.00 N ATOM 599 CA CYS A 41 4.162 4.673 -9.139 1.00 0.00 C ATOM 600 C CYS A 41 4.259 4.121 -10.559 1.00 0.00 C ATOM 601 O CYS A 41 3.376 3.397 -11.015 1.00 0.00 O ATOM 602 CB CYS A 41 3.869 3.537 -8.157 1.00 0.00 C ATOM 603 SG CYS A 41 5.252 2.372 -7.934 1.00 0.00 S ATOM 0 H CYS A 41 2.178 5.334 -8.996 1.00 0.00 H new ATOM 0 HA CYS A 41 5.117 5.131 -8.880 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.609 3.966 -7.189 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.996 2.985 -8.506 1.00 0.00 H new ATOM 0 HG CYS A 41 6.268 2.763 -8.644 1.00 0.00 H new ATOM 608 N GLU A 42 5.340 4.470 -11.250 1.00 0.00 N ATOM 609 CA GLU A 42 5.552 4.009 -12.617 1.00 0.00 C ATOM 610 C GLU A 42 5.780 2.501 -12.655 1.00 0.00 C ATOM 611 O GLU A 42 5.992 1.920 -13.719 1.00 0.00 O ATOM 612 CB GLU A 42 6.747 4.732 -13.243 1.00 0.00 C ATOM 613 CG GLU A 42 8.087 4.295 -12.675 1.00 0.00 C ATOM 614 CD GLU A 42 9.234 5.164 -13.154 1.00 0.00 C ATOM 615 OE1 GLU A 42 9.017 6.377 -13.354 1.00 0.00 O ATOM 616 OE2 GLU A 42 10.350 4.630 -13.327 1.00 0.00 O ATOM 0 H GLU A 42 6.081 5.069 -10.886 1.00 0.00 H new ATOM 0 HA GLU A 42 4.655 4.238 -13.193 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.744 4.558 -14.319 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.631 5.805 -13.093 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.043 4.325 -11.586 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.277 3.260 -12.958 1.00 0.00 H new ATOM 623 N PHE A 43 5.733 1.872 -11.485 1.00 0.00 N ATOM 624 CA PHE A 43 5.936 0.432 -11.382 1.00 0.00 C ATOM 625 C PHE A 43 4.600 -0.305 -11.360 1.00 0.00 C ATOM 626 O PHE A 43 4.327 -1.146 -12.216 1.00 0.00 O ATOM 627 CB PHE A 43 6.737 0.097 -10.122 1.00 0.00 C ATOM 628 CG PHE A 43 8.221 0.047 -10.351 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.972 1.211 -10.361 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.864 -1.163 -10.555 1.00 0.00 C ATOM 631 CE1 PHE A 43 10.338 1.169 -10.572 1.00 0.00 C ATOM 632 CE2 PHE A 43 10.229 -1.212 -10.766 1.00 0.00 C ATOM 633 CZ PHE A 43 10.967 -0.044 -10.774 1.00 0.00 C ATOM 0 H PHE A 43 5.556 2.337 -10.595 1.00 0.00 H new ATOM 0 HA PHE A 43 6.497 0.106 -12.258 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.521 0.841 -9.355 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.404 -0.866 -9.735 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.485 2.162 -10.202 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.292 -2.079 -10.549 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.912 2.084 -10.579 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.718 -2.162 -10.924 1.00 0.00 H new ATOM 0 HZ PHE A 43 12.034 -0.079 -10.938 1.00 0.00 H new ATOM 643 N CYS A 44 3.770 0.017 -10.373 1.00 0.00 N ATOM 644 CA CYS A 44 2.462 -0.613 -10.236 1.00 0.00 C ATOM 645 C CYS A 44 1.345 0.381 -10.540 1.00 0.00 C ATOM 646 O CYS A 44 0.284 0.005 -11.037 1.00 0.00 O ATOM 647 CB CYS A 44 2.289 -1.176 -8.824 1.00 0.00 C ATOM 648 SG CYS A 44 2.447 0.069 -7.503 1.00 0.00 S ATOM 0 H CYS A 44 3.980 0.711 -9.656 1.00 0.00 H new ATOM 0 HA CYS A 44 2.403 -1.430 -10.955 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.309 -1.647 -8.750 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.031 -1.958 -8.663 1.00 0.00 H new ATOM 0 HG CYS A 44 3.470 0.834 -7.747 1.00 0.00 H new ATOM 653 N GLY A 45 1.592 1.652 -10.237 1.00 0.00 N ATOM 654 CA GLY A 45 0.598 2.680 -10.485 1.00 0.00 C ATOM 655 C GLY A 45 0.155 3.376 -9.213 1.00 0.00 C ATOM 656 O GLY A 45 -0.613 4.337 -9.257 1.00 0.00 O ATOM 0 H GLY A 45 2.462 1.988 -9.824 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.007 3.417 -11.176 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.269 2.233 -10.972 1.00 0.00 H new ATOM 660 N LYS A 46 0.639 2.890 -8.075 1.00 0.00 N ATOM 661 CA LYS A 46 0.289 3.471 -6.784 1.00 0.00 C ATOM 662 C LYS A 46 0.533 4.976 -6.780 1.00 0.00 C ATOM 663 O LYS A 46 0.936 5.551 -7.792 1.00 0.00 O ATOM 664 CB LYS A 46 1.099 2.809 -5.667 1.00 0.00 C ATOM 665 CG LYS A 46 0.460 1.544 -5.120 1.00 0.00 C ATOM 666 CD LYS A 46 1.380 0.834 -4.141 1.00 0.00 C ATOM 667 CE LYS A 46 0.590 0.084 -3.078 1.00 0.00 C ATOM 668 NZ LYS A 46 -0.293 -0.956 -3.674 1.00 0.00 N ATOM 0 H LYS A 46 1.275 2.095 -8.020 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.772 3.293 -6.610 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.094 2.570 -6.044 1.00 0.00 H new ATOM 0 HB3 LYS A 46 1.229 3.522 -4.853 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.478 1.794 -4.624 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.216 0.873 -5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.019 0.136 -4.681 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.036 1.562 -3.663 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.280 -0.384 -2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.014 0.790 -2.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.723 -1.522 -2.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.042 -0.498 -4.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.269 -1.575 -4.292 1.00 0.00 H new ATOM 682 N ARG A 47 0.289 5.608 -5.637 1.00 0.00 N ATOM 683 CA ARG A 47 0.483 7.047 -5.502 1.00 0.00 C ATOM 684 C ARG A 47 0.908 7.407 -4.082 1.00 0.00 C ATOM 685 O ARG A 47 0.366 6.882 -3.109 1.00 0.00 O ATOM 686 CB ARG A 47 -0.802 7.792 -5.867 1.00 0.00 C ATOM 687 CG ARG A 47 -1.230 7.597 -7.312 1.00 0.00 C ATOM 688 CD ARG A 47 -2.501 8.370 -7.626 1.00 0.00 C ATOM 689 NE ARG A 47 -2.704 8.531 -9.063 1.00 0.00 N ATOM 690 CZ ARG A 47 -3.375 9.543 -9.602 1.00 0.00 C ATOM 691 NH1 ARG A 47 -3.906 10.478 -8.827 1.00 0.00 N ATOM 692 NH2 ARG A 47 -3.517 9.620 -10.919 1.00 0.00 N ATOM 0 H ARG A 47 -0.044 5.146 -4.790 1.00 0.00 H new ATOM 0 HA ARG A 47 1.276 7.348 -6.187 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.605 7.457 -5.211 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.661 8.856 -5.679 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.430 7.924 -7.977 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.391 6.536 -7.505 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.357 7.850 -7.195 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.454 9.352 -7.155 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.309 7.828 -9.687 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.800 10.422 -7.814 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.421 11.254 -9.244 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.111 8.902 -11.519 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.032 10.397 -11.332 1.00 0.00 H new ATOM 706 N PHE A 48 1.880 8.306 -3.971 1.00 0.00 N ATOM 707 CA PHE A 48 2.379 8.736 -2.669 1.00 0.00 C ATOM 708 C PHE A 48 2.355 10.257 -2.553 1.00 0.00 C ATOM 709 O PHE A 48 2.376 10.967 -3.558 1.00 0.00 O ATOM 710 CB PHE A 48 3.802 8.219 -2.448 1.00 0.00 C ATOM 711 CG PHE A 48 3.910 6.722 -2.501 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.644 6.035 -3.674 1.00 0.00 C ATOM 713 CD2 PHE A 48 4.279 6.001 -1.376 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.743 4.658 -3.725 1.00 0.00 C ATOM 715 CE2 PHE A 48 4.380 4.623 -1.421 1.00 0.00 C ATOM 716 CZ PHE A 48 4.112 3.951 -2.597 1.00 0.00 C ATOM 0 H PHE A 48 2.338 8.751 -4.766 1.00 0.00 H new ATOM 0 HA PHE A 48 1.726 8.320 -1.902 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.458 8.650 -3.204 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.160 8.567 -1.479 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.356 6.582 -4.559 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.490 6.522 -0.454 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.532 4.135 -4.646 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.668 4.073 -0.537 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.191 2.875 -2.635 1.00 0.00 H new ATOM 726 N GLU A 49 2.310 10.750 -1.319 1.00 0.00 N ATOM 727 CA GLU A 49 2.282 12.187 -1.072 1.00 0.00 C ATOM 728 C GLU A 49 3.608 12.833 -1.463 1.00 0.00 C ATOM 729 O GLU A 49 3.709 14.055 -1.569 1.00 0.00 O ATOM 730 CB GLU A 49 1.981 12.467 0.402 1.00 0.00 C ATOM 731 CG GLU A 49 2.773 11.595 1.361 1.00 0.00 C ATOM 732 CD GLU A 49 3.053 12.286 2.682 1.00 0.00 C ATOM 733 OE1 GLU A 49 2.184 13.052 3.148 1.00 0.00 O ATOM 734 OE2 GLU A 49 4.143 12.060 3.249 1.00 0.00 O ATOM 0 H GLU A 49 2.292 10.176 -0.476 1.00 0.00 H new ATOM 0 HA GLU A 49 1.492 12.620 -1.686 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.195 13.514 0.615 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.917 12.316 0.582 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.222 10.673 1.547 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.717 11.314 0.895 1.00 0.00 H new ATOM 741 N LYS A 50 4.623 12.003 -1.676 1.00 0.00 N ATOM 742 CA LYS A 50 5.943 12.490 -2.057 1.00 0.00 C ATOM 743 C LYS A 50 6.753 11.392 -2.738 1.00 0.00 C ATOM 744 O LYS A 50 6.450 10.204 -2.627 1.00 0.00 O ATOM 745 CB LYS A 50 6.694 13.003 -0.826 1.00 0.00 C ATOM 746 CG LYS A 50 6.321 12.283 0.458 1.00 0.00 C ATOM 747 CD LYS A 50 7.281 12.621 1.586 1.00 0.00 C ATOM 748 CE LYS A 50 7.082 14.045 2.080 1.00 0.00 C ATOM 749 NZ LYS A 50 8.018 14.385 3.188 1.00 0.00 N ATOM 0 H LYS A 50 4.557 10.989 -1.591 1.00 0.00 H new ATOM 0 HA LYS A 50 5.810 13.310 -2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.766 12.897 -0.994 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.494 14.068 -0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.307 12.557 0.748 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.324 11.207 0.287 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.134 11.925 2.411 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.307 12.494 1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.230 14.740 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.055 14.170 2.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.850 15.364 3.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.860 13.738 3.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.999 14.290 2.855 1.00 0.00 H new ATOM 763 N PRO A 51 7.810 11.795 -3.459 1.00 0.00 N ATOM 764 CA PRO A 51 8.687 10.860 -4.170 1.00 0.00 C ATOM 765 C PRO A 51 9.532 10.020 -3.219 1.00 0.00 C ATOM 766 O PRO A 51 9.717 8.822 -3.431 1.00 0.00 O ATOM 767 CB PRO A 51 9.578 11.779 -5.010 1.00 0.00 C ATOM 768 CG PRO A 51 9.586 13.074 -4.274 1.00 0.00 C ATOM 769 CD PRO A 51 8.231 13.196 -3.635 1.00 0.00 C ATOM 0 HA PRO A 51 8.122 10.138 -4.759 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.585 11.373 -5.108 1.00 0.00 H new ATOM 0 HB3 PRO A 51 9.183 11.899 -6.019 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.375 13.090 -3.522 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.774 13.907 -4.952 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.282 13.723 -2.682 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.536 13.748 -4.268 1.00 0.00 H new ATOM 777 N ASP A 52 10.043 10.656 -2.171 1.00 0.00 N ATOM 778 CA ASP A 52 10.868 9.967 -1.186 1.00 0.00 C ATOM 779 C ASP A 52 10.247 8.629 -0.797 1.00 0.00 C ATOM 780 O ASP A 52 10.955 7.652 -0.555 1.00 0.00 O ATOM 781 CB ASP A 52 11.051 10.839 0.058 1.00 0.00 C ATOM 782 CG ASP A 52 11.406 10.026 1.287 1.00 0.00 C ATOM 783 OD1 ASP A 52 10.524 9.301 1.794 1.00 0.00 O ATOM 784 OD2 ASP A 52 12.565 10.116 1.744 1.00 0.00 O ATOM 0 H ASP A 52 9.900 11.648 -1.982 1.00 0.00 H new ATOM 0 HA ASP A 52 11.843 9.778 -1.634 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.836 11.572 -0.128 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.133 11.395 0.247 1.00 0.00 H new ATOM 789 N SER A 53 8.919 8.593 -0.739 1.00 0.00 N ATOM 790 CA SER A 53 8.203 7.377 -0.375 1.00 0.00 C ATOM 791 C SER A 53 8.032 6.464 -1.586 1.00 0.00 C ATOM 792 O SER A 53 7.994 5.240 -1.455 1.00 0.00 O ATOM 793 CB SER A 53 6.834 7.723 0.213 1.00 0.00 C ATOM 794 OG SER A 53 6.965 8.331 1.487 1.00 0.00 O ATOM 0 H SER A 53 8.318 9.392 -0.940 1.00 0.00 H new ATOM 0 HA SER A 53 8.791 6.850 0.376 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.304 8.396 -0.462 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.232 6.818 0.298 1.00 0.00 H new ATOM 0 HG SER A 53 6.076 8.544 1.841 1.00 0.00 H new ATOM 800 N VAL A 54 7.931 7.068 -2.765 1.00 0.00 N ATOM 801 CA VAL A 54 7.765 6.311 -4.000 1.00 0.00 C ATOM 802 C VAL A 54 9.039 5.551 -4.353 1.00 0.00 C ATOM 803 O VAL A 54 8.990 4.501 -4.994 1.00 0.00 O ATOM 804 CB VAL A 54 7.388 7.232 -5.176 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.954 6.691 -6.481 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.877 7.389 -5.265 1.00 0.00 C ATOM 0 H VAL A 54 7.961 8.080 -2.891 1.00 0.00 H new ATOM 0 HA VAL A 54 6.956 5.601 -3.830 1.00 0.00 H new ATOM 0 HB VAL A 54 7.823 8.216 -4.999 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.678 7.355 -7.300 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.040 6.634 -6.411 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.550 5.696 -6.668 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.628 8.043 -6.101 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.418 6.412 -5.419 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.501 7.825 -4.339 1.00 0.00 H new ATOM 816 N ALA A 55 10.178 6.088 -3.930 1.00 0.00 N ATOM 817 CA ALA A 55 11.465 5.458 -4.199 1.00 0.00 C ATOM 818 C ALA A 55 11.690 4.257 -3.287 1.00 0.00 C ATOM 819 O ALA A 55 12.207 3.227 -3.719 1.00 0.00 O ATOM 820 CB ALA A 55 12.592 6.468 -4.032 1.00 0.00 C ATOM 0 H ALA A 55 10.236 6.957 -3.400 1.00 0.00 H new ATOM 0 HA ALA A 55 11.459 5.103 -5.229 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.547 5.984 -4.236 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.447 7.293 -4.729 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.589 6.851 -3.011 1.00 0.00 H new ATOM 826 N ALA A 56 11.299 4.396 -2.025 1.00 0.00 N ATOM 827 CA ALA A 56 11.457 3.322 -1.053 1.00 0.00 C ATOM 828 C ALA A 56 10.446 2.207 -1.298 1.00 0.00 C ATOM 829 O ALA A 56 10.738 1.031 -1.080 1.00 0.00 O ATOM 830 CB ALA A 56 11.316 3.864 0.362 1.00 0.00 C ATOM 0 H ALA A 56 10.870 5.243 -1.652 1.00 0.00 H new ATOM 0 HA ALA A 56 12.456 2.903 -1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.436 3.050 1.077 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.081 4.620 0.540 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.329 4.311 0.484 1.00 0.00 H new ATOM 836 N HIS A 57 9.254 2.585 -1.751 1.00 0.00 N ATOM 837 CA HIS A 57 8.199 1.616 -2.025 1.00 0.00 C ATOM 838 C HIS A 57 8.655 0.593 -3.061 1.00 0.00 C ATOM 839 O HIS A 57 8.252 -0.569 -3.020 1.00 0.00 O ATOM 840 CB HIS A 57 6.938 2.329 -2.516 1.00 0.00 C ATOM 841 CG HIS A 57 6.064 1.473 -3.380 1.00 0.00 C ATOM 842 ND1 HIS A 57 5.437 0.334 -2.922 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.714 1.597 -4.682 1.00 0.00 C ATOM 844 CE1 HIS A 57 4.739 -0.207 -3.905 1.00 0.00 C ATOM 845 NE2 HIS A 57 4.890 0.540 -4.984 1.00 0.00 N ATOM 0 H HIS A 57 8.995 3.554 -1.936 1.00 0.00 H new ATOM 0 HA HIS A 57 7.973 1.090 -1.097 1.00 0.00 H new ATOM 0 HB2 HIS A 57 6.363 2.667 -1.654 1.00 0.00 H new ATOM 0 HB3 HIS A 57 7.228 3.219 -3.075 1.00 0.00 H new ATOM 0 HD2 HIS A 57 6.025 2.381 -5.357 1.00 0.00 H new ATOM 0 HE1 HIS A 57 4.146 -1.107 -3.838 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.464 0.361 -5.893 1.00 0.00 H new ATOM 853 N ARG A 58 9.498 1.035 -3.989 1.00 0.00 N ATOM 854 CA ARG A 58 10.008 0.158 -5.037 1.00 0.00 C ATOM 855 C ARG A 58 11.028 -0.827 -4.473 1.00 0.00 C ATOM 856 O ARG A 58 11.299 -1.867 -5.073 1.00 0.00 O ATOM 857 CB ARG A 58 10.644 0.983 -6.157 1.00 0.00 C ATOM 858 CG ARG A 58 9.689 1.975 -6.801 1.00 0.00 C ATOM 859 CD ARG A 58 10.429 3.185 -7.350 1.00 0.00 C ATOM 860 NE ARG A 58 11.529 2.800 -8.231 1.00 0.00 N ATOM 861 CZ ARG A 58 12.661 3.486 -8.334 1.00 0.00 C ATOM 862 NH1 ARG A 58 12.843 4.585 -7.615 1.00 0.00 N ATOM 863 NH2 ARG A 58 13.616 3.073 -9.158 1.00 0.00 N ATOM 0 H ARG A 58 9.842 1.994 -4.037 1.00 0.00 H new ATOM 0 HA ARG A 58 9.169 -0.407 -5.443 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.501 1.524 -5.756 1.00 0.00 H new ATOM 0 HB3 ARG A 58 11.024 0.307 -6.923 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.143 1.485 -7.607 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.951 2.300 -6.067 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.731 3.819 -7.897 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.818 3.778 -6.523 1.00 0.00 H new ATOM 0 HE ARG A 58 11.421 1.959 -8.798 1.00 0.00 H new ATOM 0 HH11 ARG A 58 12.112 4.906 -6.980 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.714 5.109 -7.697 1.00 0.00 H new ATOM 0 HH21 ARG A 58 13.481 2.228 -9.713 1.00 0.00 H new ATOM 0 HH22 ARG A 58 14.485 3.601 -9.236 1.00 0.00 H new ATOM 877 N SER A 59 11.591 -0.491 -3.317 1.00 0.00 N ATOM 878 CA SER A 59 12.585 -1.343 -2.674 1.00 0.00 C ATOM 879 C SER A 59 11.924 -2.293 -1.680 1.00 0.00 C ATOM 880 O SER A 59 12.576 -3.170 -1.114 1.00 0.00 O ATOM 881 CB SER A 59 13.635 -0.489 -1.961 1.00 0.00 C ATOM 882 OG SER A 59 14.756 -1.270 -1.585 1.00 0.00 O ATOM 0 H SER A 59 11.376 0.365 -2.806 1.00 0.00 H new ATOM 0 HA SER A 59 13.074 -1.936 -3.447 1.00 0.00 H new ATOM 0 HB2 SER A 59 13.955 0.321 -2.616 1.00 0.00 H new ATOM 0 HB3 SER A 59 13.195 -0.029 -1.076 1.00 0.00 H new ATOM 0 HG SER A 59 14.455 -2.158 -1.299 1.00 0.00 H new ATOM 888 N LYS A 60 10.624 -2.112 -1.472 1.00 0.00 N ATOM 889 CA LYS A 60 9.872 -2.952 -0.548 1.00 0.00 C ATOM 890 C LYS A 60 8.775 -3.718 -1.279 1.00 0.00 C ATOM 891 O LYS A 60 8.411 -4.827 -0.887 1.00 0.00 O ATOM 892 CB LYS A 60 9.259 -2.099 0.565 1.00 0.00 C ATOM 893 CG LYS A 60 10.272 -1.612 1.587 1.00 0.00 C ATOM 894 CD LYS A 60 9.649 -0.634 2.568 1.00 0.00 C ATOM 895 CE LYS A 60 10.645 -0.204 3.634 1.00 0.00 C ATOM 896 NZ LYS A 60 10.114 0.907 4.472 1.00 0.00 N ATOM 0 H LYS A 60 10.069 -1.390 -1.932 1.00 0.00 H new ATOM 0 HA LYS A 60 10.561 -3.672 -0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.763 -1.237 0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.491 -2.680 1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.680 -2.464 2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 60 11.106 -1.133 1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 60 9.289 0.243 2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.783 -1.095 3.043 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.887 -1.055 4.270 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.573 0.112 3.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.822 1.172 5.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.907 1.729 3.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.242 0.598 4.947 1.00 0.00 H new ATOM 910 N SER A 61 8.251 -3.120 -2.345 1.00 0.00 N ATOM 911 CA SER A 61 7.193 -3.746 -3.129 1.00 0.00 C ATOM 912 C SER A 61 7.714 -4.176 -4.497 1.00 0.00 C ATOM 913 O SER A 61 7.247 -5.161 -5.071 1.00 0.00 O ATOM 914 CB SER A 61 6.017 -2.782 -3.299 1.00 0.00 C ATOM 915 OG SER A 61 5.161 -2.818 -2.170 1.00 0.00 O ATOM 0 H SER A 61 8.542 -2.203 -2.685 1.00 0.00 H new ATOM 0 HA SER A 61 6.853 -4.632 -2.593 1.00 0.00 H new ATOM 0 HB2 SER A 61 6.391 -1.769 -3.443 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.454 -3.044 -4.195 1.00 0.00 H new ATOM 0 HG SER A 61 4.244 -2.613 -2.448 1.00 0.00 H new ATOM 921 N HIS A 62 8.684 -3.430 -5.016 1.00 0.00 N ATOM 922 CA HIS A 62 9.270 -3.734 -6.317 1.00 0.00 C ATOM 923 C HIS A 62 10.756 -4.052 -6.183 1.00 0.00 C ATOM 924 O HIS A 62 11.561 -3.760 -7.068 1.00 0.00 O ATOM 925 CB HIS A 62 9.072 -2.560 -7.275 1.00 0.00 C ATOM 926 CG HIS A 62 7.634 -2.231 -7.531 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.773 -3.082 -8.191 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.905 -1.136 -7.209 1.00 0.00 C ATOM 929 CE1 HIS A 62 5.577 -2.525 -8.266 1.00 0.00 C ATOM 930 NE2 HIS A 62 5.631 -1.343 -7.677 1.00 0.00 N ATOM 0 H HIS A 62 9.081 -2.611 -4.556 1.00 0.00 H new ATOM 0 HA HIS A 62 8.764 -4.611 -6.720 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.570 -1.681 -6.867 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.558 -2.790 -8.223 1.00 0.00 H new ATOM 0 HD2 HIS A 62 7.260 -0.263 -6.682 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.704 -2.961 -8.729 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.852 -0.690 -7.585 1.00 0.00 H new ATOM 938 N PRO A 63 11.131 -4.664 -5.049 1.00 0.00 N ATOM 939 CA PRO A 63 12.522 -5.034 -4.773 1.00 0.00 C ATOM 940 C PRO A 63 13.007 -6.173 -5.663 1.00 0.00 C ATOM 941 O PRO A 63 14.203 -6.453 -5.732 1.00 0.00 O ATOM 942 CB PRO A 63 12.487 -5.478 -3.308 1.00 0.00 C ATOM 943 CG PRO A 63 11.082 -5.919 -3.080 1.00 0.00 C ATOM 944 CD PRO A 63 10.226 -5.041 -3.951 1.00 0.00 C ATOM 0 HA PRO A 63 13.209 -4.210 -4.967 1.00 0.00 H new ATOM 0 HB2 PRO A 63 13.192 -6.289 -3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.759 -4.661 -2.640 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.956 -6.970 -3.341 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.806 -5.816 -2.031 1.00 0.00 H new ATOM 0 HD2 PRO A 63 9.348 -5.573 -4.318 1.00 0.00 H new ATOM 0 HD3 PRO A 63 9.865 -4.167 -3.409 1.00 0.00 H new ATOM 952 N ALA A 64 12.071 -6.826 -6.344 1.00 0.00 N ATOM 953 CA ALA A 64 12.403 -7.933 -7.232 1.00 0.00 C ATOM 954 C ALA A 64 12.451 -7.475 -8.685 1.00 0.00 C ATOM 955 O ALA A 64 12.913 -8.206 -9.563 1.00 0.00 O ATOM 956 CB ALA A 64 11.399 -9.063 -7.065 1.00 0.00 C ATOM 0 H ALA A 64 11.076 -6.607 -6.297 1.00 0.00 H new ATOM 0 HA ALA A 64 13.393 -8.299 -6.961 1.00 0.00 H new ATOM 0 HB1 ALA A 64 11.659 -9.883 -7.734 1.00 0.00 H new ATOM 0 HB2 ALA A 64 11.417 -9.416 -6.034 1.00 0.00 H new ATOM 0 HB3 ALA A 64 10.400 -8.701 -7.307 1.00 0.00 H new