USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=12 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 1:sc= -2.19! USER MOD Set 1.2: A 44 CYS SG : rot -46:sc= 1.2 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -5.91! C(o=-11!,f=-9.8!) USER MOD Set 1.4: A 61 SER OG : rot -159:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.28! C(o=-11!,f=-12!) USER MOD Set 2.1: A 17 CYS SG : rot 100:sc= -2.53! USER MOD Set 2.2: A 22 SER OG : rot 81:sc= -0.464 USER MOD Set 3.1: A 10 CYS SG : rot 130:sc= -1.11 USER MOD Set 3.2: A 13 CYS SG : rot -30:sc= -0.384 USER MOD Set 3.3: A 26 HIS : no HD1:sc= -2.3! C(o=-13!,f=-17!) USER MOD Set 3.4: A 30 HIS : no HD1:sc= -8.98! C(o=-13!,f=-13!) USER MOD Single : A 9 GLN : amide:sc= -3.12! K(o=-3.1!,f=-1.6) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.59 K(o=-1.6,f=-3.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.503 K(o=-0.5,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.98 K(o=-0.98,f=-1.7) USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= -0.11 (180deg=-0.502) USER MOD Single : A 46 LYS NZ :NH3+ -165:sc= 0.663 (180deg=0.226) 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 -34:sc= 0.311 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.974 -11.645 7.597 1.00 0.00 N ATOM 60 CA GLY A 7 -12.583 -10.250 7.684 1.00 0.00 C ATOM 61 C GLY A 7 -12.932 -9.471 6.431 1.00 0.00 C ATOM 62 O GLY A 7 -13.010 -10.038 5.341 1.00 0.00 O ATOM 0 HA2 GLY A 7 -13.074 -9.791 8.542 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.509 -10.187 7.860 1.00 0.00 H new ATOM 66 N LEU A 8 -13.144 -8.169 6.586 1.00 0.00 N ATOM 67 CA LEU A 8 -13.487 -7.311 5.457 1.00 0.00 C ATOM 68 C LEU A 8 -12.241 -6.924 4.668 1.00 0.00 C ATOM 69 O LEU A 8 -11.153 -6.799 5.230 1.00 0.00 O ATOM 70 CB LEU A 8 -14.205 -6.052 5.948 1.00 0.00 C ATOM 71 CG LEU A 8 -15.427 -6.281 6.839 1.00 0.00 C ATOM 72 CD1 LEU A 8 -15.667 -5.076 7.735 1.00 0.00 C ATOM 73 CD2 LEU A 8 -16.657 -6.571 5.992 1.00 0.00 C ATOM 0 H LEU A 8 -13.085 -7.684 7.482 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.153 -7.869 4.798 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -13.489 -5.440 6.497 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -14.517 -5.474 5.079 1.00 0.00 H new ATOM 0 HG LEU A 8 -15.234 -7.147 7.473 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -16.540 -5.257 8.362 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -14.794 -4.913 8.367 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -15.839 -4.193 7.119 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -17.517 -6.731 6.642 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -16.853 -5.725 5.333 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -16.484 -7.465 5.393 1.00 0.00 H new ATOM 85 N GLN A 9 -12.409 -6.733 3.363 1.00 0.00 N ATOM 86 CA GLN A 9 -11.297 -6.359 2.497 1.00 0.00 C ATOM 87 C GLN A 9 -11.590 -5.050 1.771 1.00 0.00 C ATOM 88 O GLN A 9 -12.569 -4.944 1.031 1.00 0.00 O ATOM 89 CB GLN A 9 -11.017 -7.468 1.482 1.00 0.00 C ATOM 90 CG GLN A 9 -9.739 -7.258 0.687 1.00 0.00 C ATOM 91 CD GLN A 9 -8.533 -7.905 1.340 1.00 0.00 C ATOM 92 OE1 GLN A 9 -8.517 -9.112 1.582 1.00 0.00 O ATOM 93 NE2 GLN A 9 -7.515 -7.103 1.629 1.00 0.00 N ATOM 0 H GLN A 9 -13.304 -6.831 2.883 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.415 -6.218 3.121 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.956 -8.422 2.006 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.857 -7.537 0.791 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.868 -7.667 -0.315 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.557 -6.189 0.575 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.571 -6.108 1.411 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.676 -7.482 2.069 1.00 0.00 H new ATOM 102 N CYS A 10 -10.735 -4.056 1.985 1.00 0.00 N ATOM 103 CA CYS A 10 -10.902 -2.753 1.352 1.00 0.00 C ATOM 104 C CYS A 10 -10.597 -2.832 -0.141 1.00 0.00 C ATOM 105 O CYS A 10 -9.816 -3.673 -0.581 1.00 0.00 O ATOM 106 CB CYS A 10 -9.990 -1.720 2.016 1.00 0.00 C ATOM 107 SG CYS A 10 -9.690 -0.234 1.005 1.00 0.00 S ATOM 0 H CYS A 10 -9.919 -4.128 2.592 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.940 -2.445 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.432 -1.417 2.965 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.033 -2.190 2.245 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.913 0.829 1.719 1.00 0.00 H new ATOM 112 N GLU A 11 -11.221 -1.948 -0.914 1.00 0.00 N ATOM 113 CA GLU A 11 -11.017 -1.918 -2.357 1.00 0.00 C ATOM 114 C GLU A 11 -10.020 -0.829 -2.743 1.00 0.00 C ATOM 115 O GLU A 11 -9.266 -0.976 -3.705 1.00 0.00 O ATOM 116 CB GLU A 11 -12.347 -1.685 -3.078 1.00 0.00 C ATOM 117 CG GLU A 11 -12.919 -0.293 -2.866 1.00 0.00 C ATOM 118 CD GLU A 11 -14.221 -0.078 -3.613 1.00 0.00 C ATOM 119 OE1 GLU A 11 -14.168 0.245 -4.818 1.00 0.00 O ATOM 120 OE2 GLU A 11 -15.293 -0.233 -2.991 1.00 0.00 O ATOM 0 H GLU A 11 -11.871 -1.244 -0.565 1.00 0.00 H new ATOM 0 HA GLU A 11 -10.611 -2.883 -2.661 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.206 -1.852 -4.146 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.072 -2.423 -2.733 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.084 -0.130 -1.801 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.190 0.449 -3.192 1.00 0.00 H new ATOM 127 N ILE A 12 -10.023 0.263 -1.986 1.00 0.00 N ATOM 128 CA ILE A 12 -9.119 1.376 -2.248 1.00 0.00 C ATOM 129 C ILE A 12 -7.667 0.912 -2.268 1.00 0.00 C ATOM 130 O ILE A 12 -7.021 0.901 -3.317 1.00 0.00 O ATOM 131 CB ILE A 12 -9.276 2.489 -1.195 1.00 0.00 C ATOM 132 CG1 ILE A 12 -10.745 2.896 -1.067 1.00 0.00 C ATOM 133 CG2 ILE A 12 -8.418 3.691 -1.563 1.00 0.00 C ATOM 134 CD1 ILE A 12 -11.361 3.357 -2.369 1.00 0.00 C ATOM 0 H ILE A 12 -10.641 0.401 -1.186 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.384 1.774 -3.228 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.939 2.108 -0.231 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -11.316 2.050 -0.684 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.829 3.696 -0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.540 4.469 -0.810 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.371 3.391 -1.609 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.728 4.075 -2.535 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -12.403 3.629 -2.202 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.815 4.223 -2.743 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -11.309 2.551 -3.101 1.00 0.00 H new ATOM 146 N CYS A 13 -7.159 0.526 -1.102 1.00 0.00 N ATOM 147 CA CYS A 13 -5.783 0.059 -0.984 1.00 0.00 C ATOM 148 C CYS A 13 -5.729 -1.465 -0.930 1.00 0.00 C ATOM 149 O CYS A 13 -4.879 -2.090 -1.564 1.00 0.00 O ATOM 150 CB CYS A 13 -5.127 0.648 0.267 1.00 0.00 C ATOM 151 SG CYS A 13 -5.947 0.181 1.825 1.00 0.00 S ATOM 0 H CYS A 13 -7.680 0.528 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.235 0.394 -1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.087 0.325 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.121 1.735 0.184 1.00 0.00 H new ATOM 0 HG CYS A 13 -7.217 0.005 1.611 1.00 0.00 H new ATOM 156 N GLY A 14 -6.643 -2.058 -0.168 1.00 0.00 N ATOM 157 CA GLY A 14 -6.683 -3.503 -0.045 1.00 0.00 C ATOM 158 C GLY A 14 -6.404 -3.973 1.369 1.00 0.00 C ATOM 159 O GLY A 14 -5.893 -5.074 1.576 1.00 0.00 O ATOM 0 H GLY A 14 -7.357 -1.563 0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.663 -3.864 -0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.950 -3.942 -0.722 1.00 0.00 H new ATOM 163 N PHE A 15 -6.738 -3.136 2.345 1.00 0.00 N ATOM 164 CA PHE A 15 -6.517 -3.470 3.748 1.00 0.00 C ATOM 165 C PHE A 15 -7.517 -4.521 4.220 1.00 0.00 C ATOM 166 O PHE A 15 -8.451 -4.875 3.500 1.00 0.00 O ATOM 167 CB PHE A 15 -6.630 -2.216 4.617 1.00 0.00 C ATOM 168 CG PHE A 15 -6.171 -2.423 6.032 1.00 0.00 C ATOM 169 CD1 PHE A 15 -4.875 -2.834 6.300 1.00 0.00 C ATOM 170 CD2 PHE A 15 -7.035 -2.209 7.093 1.00 0.00 C ATOM 171 CE1 PHE A 15 -4.449 -3.026 7.601 1.00 0.00 C ATOM 172 CE2 PHE A 15 -6.615 -2.399 8.396 1.00 0.00 C ATOM 173 CZ PHE A 15 -5.320 -2.809 8.650 1.00 0.00 C ATOM 0 H PHE A 15 -7.163 -2.221 2.191 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.512 -3.880 3.844 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.041 -1.417 4.166 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -7.668 -1.882 4.625 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.190 -3.006 5.483 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.049 -1.890 6.900 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.436 -3.345 7.797 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.298 -2.227 9.215 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.990 -2.959 9.667 1.00 0.00 H new ATOM 183 N THR A 16 -7.313 -5.019 5.436 1.00 0.00 N ATOM 184 CA THR A 16 -8.194 -6.031 6.005 1.00 0.00 C ATOM 185 C THR A 16 -8.559 -5.695 7.446 1.00 0.00 C ATOM 186 O THR A 16 -7.688 -5.397 8.264 1.00 0.00 O ATOM 187 CB THR A 16 -7.546 -7.428 5.964 1.00 0.00 C ATOM 188 OG1 THR A 16 -6.126 -7.313 6.114 1.00 0.00 O ATOM 189 CG2 THR A 16 -7.867 -8.135 4.656 1.00 0.00 C ATOM 0 H THR A 16 -6.545 -4.738 6.045 1.00 0.00 H new ATOM 0 HA THR A 16 -9.098 -6.040 5.397 1.00 0.00 H new ATOM 0 HB THR A 16 -7.952 -8.017 6.786 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.721 -8.205 6.089 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.399 -9.119 4.650 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.947 -8.246 4.558 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.486 -7.547 3.821 1.00 0.00 H new ATOM 197 N CYS A 17 -9.851 -5.746 7.751 1.00 0.00 N ATOM 198 CA CYS A 17 -10.332 -5.446 9.096 1.00 0.00 C ATOM 199 C CYS A 17 -11.500 -6.352 9.470 1.00 0.00 C ATOM 200 O CYS A 17 -12.434 -6.532 8.689 1.00 0.00 O ATOM 201 CB CYS A 17 -10.756 -3.980 9.193 1.00 0.00 C ATOM 202 SG CYS A 17 -12.134 -3.536 8.110 1.00 0.00 S ATOM 0 H CYS A 17 -10.584 -5.992 7.086 1.00 0.00 H new ATOM 0 HA CYS A 17 -9.517 -5.628 9.796 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.033 -3.761 10.224 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.901 -3.349 8.952 1.00 0.00 H new ATOM 0 HG CYS A 17 -13.237 -3.517 8.797 1.00 0.00 H new ATOM 208 N ARG A 18 -11.439 -6.921 10.669 1.00 0.00 N ATOM 209 CA ARG A 18 -12.491 -7.811 11.146 1.00 0.00 C ATOM 210 C ARG A 18 -13.781 -7.039 11.405 1.00 0.00 C ATOM 211 O ARG A 18 -14.862 -7.464 10.999 1.00 0.00 O ATOM 212 CB ARG A 18 -12.045 -8.523 12.425 1.00 0.00 C ATOM 213 CG ARG A 18 -10.872 -9.468 12.218 1.00 0.00 C ATOM 214 CD ARG A 18 -9.555 -8.812 12.600 1.00 0.00 C ATOM 215 NE ARG A 18 -9.220 -9.034 14.004 1.00 0.00 N ATOM 216 CZ ARG A 18 -8.357 -9.955 14.417 1.00 0.00 C ATOM 217 NH1 ARG A 18 -7.745 -10.736 13.538 1.00 0.00 N ATOM 218 NH2 ARG A 18 -8.104 -10.097 15.712 1.00 0.00 N ATOM 0 H ARG A 18 -10.673 -6.782 11.328 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.682 -8.554 10.372 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.772 -7.776 13.170 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.886 -9.085 12.830 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.018 -10.368 12.815 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.835 -9.781 11.174 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.757 -9.206 11.970 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.614 -7.741 12.406 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.674 -8.450 14.706 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.936 -10.630 12.542 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.083 -11.443 13.858 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.573 -9.498 16.392 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.441 -10.805 16.027 1.00 0.00 H new ATOM 232 N GLN A 19 -13.659 -5.903 12.084 1.00 0.00 N ATOM 233 CA GLN A 19 -14.815 -5.072 12.397 1.00 0.00 C ATOM 234 C GLN A 19 -15.218 -4.224 11.196 1.00 0.00 C ATOM 235 O GLN A 19 -14.403 -3.948 10.316 1.00 0.00 O ATOM 236 CB GLN A 19 -14.512 -4.170 13.595 1.00 0.00 C ATOM 237 CG GLN A 19 -14.019 -4.928 14.817 1.00 0.00 C ATOM 238 CD GLN A 19 -12.507 -5.031 14.869 1.00 0.00 C ATOM 239 OE1 GLN A 19 -11.934 -6.076 14.559 1.00 0.00 O ATOM 240 NE2 GLN A 19 -11.852 -3.945 15.262 1.00 0.00 N ATOM 0 H GLN A 19 -12.771 -5.537 12.428 1.00 0.00 H new ATOM 0 HA GLN A 19 -15.646 -5.731 12.648 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -13.760 -3.436 13.306 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -15.413 -3.617 13.860 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -14.377 -4.429 15.718 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -14.448 -5.930 14.816 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.367 -3.100 15.510 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.833 -3.955 15.316 1.00 0.00 H new ATOM 249 N LYS A 20 -16.481 -3.812 11.165 1.00 0.00 N ATOM 250 CA LYS A 20 -16.993 -2.994 10.072 1.00 0.00 C ATOM 251 C LYS A 20 -16.593 -1.533 10.253 1.00 0.00 C ATOM 252 O LYS A 20 -16.036 -0.916 9.345 1.00 0.00 O ATOM 253 CB LYS A 20 -18.517 -3.110 9.992 1.00 0.00 C ATOM 254 CG LYS A 20 -18.995 -4.298 9.176 1.00 0.00 C ATOM 255 CD LYS A 20 -18.708 -5.612 9.883 1.00 0.00 C ATOM 256 CE LYS A 20 -19.550 -6.745 9.316 1.00 0.00 C ATOM 257 NZ LYS A 20 -20.887 -6.822 9.968 1.00 0.00 N ATOM 0 H LYS A 20 -17.169 -4.032 11.885 1.00 0.00 H new ATOM 0 HA LYS A 20 -16.557 -3.360 9.142 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -18.920 -3.188 11.002 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -18.920 -2.195 9.557 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.066 -4.208 8.994 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -18.505 -4.293 8.203 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.651 -5.857 9.782 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -18.910 -5.505 10.949 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -19.677 -6.601 8.243 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -19.025 -7.691 9.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -21.430 -7.606 9.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -20.767 -6.984 10.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -21.399 -5.929 9.817 1.00 0.00 H new ATOM 271 N ALA A 21 -16.879 -0.987 11.430 1.00 0.00 N ATOM 272 CA ALA A 21 -16.545 0.400 11.729 1.00 0.00 C ATOM 273 C ALA A 21 -15.153 0.753 11.215 1.00 0.00 C ATOM 274 O ALA A 21 -14.983 1.718 10.470 1.00 0.00 O ATOM 275 CB ALA A 21 -16.635 0.653 13.227 1.00 0.00 C ATOM 0 H ALA A 21 -17.341 -1.484 12.192 1.00 0.00 H new ATOM 0 HA ALA A 21 -17.266 1.039 11.219 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.383 1.693 13.436 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -17.649 0.449 13.570 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.937 -0.002 13.749 1.00 0.00 H new ATOM 281 N SER A 22 -14.161 -0.034 11.617 1.00 0.00 N ATOM 282 CA SER A 22 -12.783 0.199 11.200 1.00 0.00 C ATOM 283 C SER A 22 -12.715 0.530 9.712 1.00 0.00 C ATOM 284 O SER A 22 -12.074 1.502 9.309 1.00 0.00 O ATOM 285 CB SER A 22 -11.922 -1.030 11.500 1.00 0.00 C ATOM 286 OG SER A 22 -12.501 -2.203 10.956 1.00 0.00 O ATOM 0 H SER A 22 -14.285 -0.839 12.231 1.00 0.00 H new ATOM 0 HA SER A 22 -12.398 1.050 11.762 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.923 -0.888 11.087 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.808 -1.143 12.578 1.00 0.00 H new ATOM 0 HG SER A 22 -12.291 -2.258 10.000 1.00 0.00 H new ATOM 292 N LEU A 23 -13.380 -0.284 8.900 1.00 0.00 N ATOM 293 CA LEU A 23 -13.395 -0.079 7.456 1.00 0.00 C ATOM 294 C LEU A 23 -13.927 1.308 7.109 1.00 0.00 C ATOM 295 O LEU A 23 -13.285 2.065 6.381 1.00 0.00 O ATOM 296 CB LEU A 23 -14.252 -1.150 6.778 1.00 0.00 C ATOM 297 CG LEU A 23 -13.933 -1.435 5.310 1.00 0.00 C ATOM 298 CD1 LEU A 23 -12.560 -2.076 5.177 1.00 0.00 C ATOM 299 CD2 LEU A 23 -15.002 -2.327 4.696 1.00 0.00 C ATOM 0 H LEU A 23 -13.916 -1.092 9.217 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.371 -0.157 7.092 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -14.148 -2.079 7.339 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.297 -0.850 6.850 1.00 0.00 H new ATOM 0 HG LEU A 23 -13.923 -0.489 4.769 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.350 -2.272 4.125 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -11.803 -1.402 5.579 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -12.541 -3.014 5.731 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -14.759 -2.520 3.651 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -15.044 -3.271 5.239 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.970 -1.830 4.758 1.00 0.00 H new ATOM 311 N ASN A 24 -15.102 1.635 7.637 1.00 0.00 N ATOM 312 CA ASN A 24 -15.718 2.932 7.384 1.00 0.00 C ATOM 313 C ASN A 24 -14.772 4.068 7.763 1.00 0.00 C ATOM 314 O ASN A 24 -14.589 5.017 7.001 1.00 0.00 O ATOM 315 CB ASN A 24 -17.026 3.060 8.168 1.00 0.00 C ATOM 316 CG ASN A 24 -18.168 2.305 7.514 1.00 0.00 C ATOM 317 OD1 ASN A 24 -19.109 2.906 6.997 1.00 0.00 O ATOM 318 ND2 ASN A 24 -18.088 0.979 7.536 1.00 0.00 N ATOM 0 H ASN A 24 -15.646 1.020 8.242 1.00 0.00 H new ATOM 0 HA ASN A 24 -15.932 3.002 6.318 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -16.878 2.684 9.180 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -17.293 4.113 8.255 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -18.826 0.416 7.113 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -17.288 0.524 7.976 1.00 0.00 H new ATOM 325 N TRP A 25 -14.175 3.962 8.944 1.00 0.00 N ATOM 326 CA TRP A 25 -13.247 4.980 9.425 1.00 0.00 C ATOM 327 C TRP A 25 -11.972 4.993 8.588 1.00 0.00 C ATOM 328 O TRP A 25 -11.355 6.041 8.395 1.00 0.00 O ATOM 329 CB TRP A 25 -12.904 4.734 10.895 1.00 0.00 C ATOM 330 CG TRP A 25 -11.605 5.354 11.314 1.00 0.00 C ATOM 331 CD1 TRP A 25 -10.350 4.940 10.968 1.00 0.00 C ATOM 332 CD2 TRP A 25 -11.435 6.497 12.158 1.00 0.00 C ATOM 333 NE1 TRP A 25 -9.410 5.758 11.547 1.00 0.00 N ATOM 334 CE2 TRP A 25 -10.050 6.722 12.282 1.00 0.00 C ATOM 335 CE3 TRP A 25 -12.318 7.355 12.821 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -9.530 7.766 13.041 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -11.800 8.391 13.574 1.00 0.00 C ATOM 338 CH2 TRP A 25 -10.417 8.591 13.679 1.00 0.00 C ATOM 0 H TRP A 25 -14.316 3.182 9.586 1.00 0.00 H new ATOM 0 HA TRP A 25 -13.732 5.952 9.330 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -13.705 5.130 11.519 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -12.861 3.660 11.076 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -10.129 4.095 10.333 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.399 5.663 11.446 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -13.386 7.210 12.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -8.464 7.920 13.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -12.473 9.059 14.091 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -10.044 9.411 14.274 1.00 0.00 H new ATOM 349 N HIS A 26 -11.583 3.823 8.092 1.00 0.00 N ATOM 350 CA HIS A 26 -10.381 3.701 7.274 1.00 0.00 C ATOM 351 C HIS A 26 -10.666 4.094 5.828 1.00 0.00 C ATOM 352 O HIS A 26 -9.746 4.375 5.060 1.00 0.00 O ATOM 353 CB HIS A 26 -9.844 2.270 7.330 1.00 0.00 C ATOM 354 CG HIS A 26 -9.121 1.853 6.087 1.00 0.00 C ATOM 355 ND1 HIS A 26 -7.801 2.169 5.842 1.00 0.00 N ATOM 356 CD2 HIS A 26 -9.540 1.139 5.016 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.441 1.669 4.673 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.478 1.039 4.152 1.00 0.00 N ATOM 0 H HIS A 26 -12.082 2.946 8.242 1.00 0.00 H new ATOM 0 HA HIS A 26 -9.628 4.380 7.674 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -9.170 2.177 8.181 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -10.674 1.586 7.505 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.527 0.725 4.869 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.465 1.760 4.221 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -8.488 0.556 3.253 1.00 0.00 H new ATOM 366 N GLN A 27 -11.944 4.109 5.465 1.00 0.00 N ATOM 367 CA GLN A 27 -12.349 4.466 4.110 1.00 0.00 C ATOM 368 C GLN A 27 -12.562 5.971 3.984 1.00 0.00 C ATOM 369 O GLN A 27 -12.255 6.567 2.952 1.00 0.00 O ATOM 370 CB GLN A 27 -13.629 3.724 3.725 1.00 0.00 C ATOM 371 CG GLN A 27 -13.387 2.305 3.237 1.00 0.00 C ATOM 372 CD GLN A 27 -14.668 1.505 3.108 1.00 0.00 C ATOM 373 OE1 GLN A 27 -15.744 1.970 3.485 1.00 0.00 O ATOM 374 NE2 GLN A 27 -14.559 0.294 2.574 1.00 0.00 N ATOM 0 H GLN A 27 -12.717 3.878 6.089 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.549 4.172 3.430 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.295 3.694 4.587 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.143 4.285 2.945 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.885 2.338 2.270 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.714 1.797 3.928 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.647 -0.051 2.275 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -15.387 -0.291 2.463 1.00 0.00 H new ATOM 383 N ARG A 28 -13.090 6.579 5.041 1.00 0.00 N ATOM 384 CA ARG A 28 -13.346 8.015 5.048 1.00 0.00 C ATOM 385 C ARG A 28 -12.055 8.798 4.829 1.00 0.00 C ATOM 386 O ARG A 28 -12.067 9.888 4.256 1.00 0.00 O ATOM 387 CB ARG A 28 -13.990 8.433 6.371 1.00 0.00 C ATOM 388 CG ARG A 28 -12.991 8.634 7.499 1.00 0.00 C ATOM 389 CD ARG A 28 -13.666 8.570 8.860 1.00 0.00 C ATOM 390 NE ARG A 28 -14.239 9.856 9.247 1.00 0.00 N ATOM 391 CZ ARG A 28 -15.538 10.131 9.185 1.00 0.00 C ATOM 392 NH1 ARG A 28 -16.393 9.213 8.755 1.00 0.00 N ATOM 393 NH2 ARG A 28 -15.983 11.325 9.555 1.00 0.00 N ATOM 0 H ARG A 28 -13.349 6.100 5.904 1.00 0.00 H new ATOM 0 HA ARG A 28 -14.031 8.241 4.231 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -14.544 9.359 6.219 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -14.713 7.674 6.669 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -12.216 7.870 7.440 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -12.497 9.599 7.382 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -14.451 7.814 8.840 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -12.940 8.256 9.610 1.00 0.00 H new ATOM 0 HE ARG A 28 -13.608 10.583 9.583 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.054 8.294 8.471 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -17.389 9.426 8.708 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.328 12.033 9.887 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -16.980 11.535 9.507 1.00 0.00 H new ATOM 407 N LYS A 29 -10.942 8.236 5.289 1.00 0.00 N ATOM 408 CA LYS A 29 -9.642 8.880 5.143 1.00 0.00 C ATOM 409 C LYS A 29 -9.156 8.803 3.699 1.00 0.00 C ATOM 410 O LYS A 29 -8.515 9.728 3.199 1.00 0.00 O ATOM 411 CB LYS A 29 -8.618 8.225 6.072 1.00 0.00 C ATOM 412 CG LYS A 29 -8.034 6.935 5.522 1.00 0.00 C ATOM 413 CD LYS A 29 -7.415 6.089 6.622 1.00 0.00 C ATOM 414 CE LYS A 29 -6.608 4.934 6.049 1.00 0.00 C ATOM 415 NZ LYS A 29 -5.468 5.412 5.218 1.00 0.00 N ATOM 0 H LYS A 29 -10.914 7.335 5.766 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.752 9.930 5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.808 8.929 6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.091 8.019 7.032 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.816 6.365 5.020 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.278 7.168 4.772 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.771 6.712 7.243 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.201 5.699 7.269 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.230 4.316 6.863 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.258 4.302 5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.770 4.648 5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.816 5.693 4.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.021 6.229 5.680 1.00 0.00 H new ATOM 429 N HIS A 30 -9.466 7.695 3.033 1.00 0.00 N ATOM 430 CA HIS A 30 -9.062 7.499 1.645 1.00 0.00 C ATOM 431 C HIS A 30 -9.471 8.691 0.787 1.00 0.00 C ATOM 432 O HIS A 30 -8.718 9.131 -0.082 1.00 0.00 O ATOM 433 CB HIS A 30 -9.681 6.217 1.088 1.00 0.00 C ATOM 434 CG HIS A 30 -8.843 4.997 1.318 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.465 5.017 1.303 1.00 0.00 N ATOM 436 CD2 HIS A 30 -9.197 3.715 1.572 1.00 0.00 C ATOM 437 CE1 HIS A 30 -7.006 3.801 1.535 1.00 0.00 C ATOM 438 NE2 HIS A 30 -8.037 2.992 1.703 1.00 0.00 N ATOM 0 H HIS A 30 -9.995 6.920 3.432 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.976 7.410 1.617 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.659 6.067 1.545 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -9.845 6.338 0.017 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.204 3.333 1.656 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.965 3.516 1.580 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.980 1.992 1.898 1.00 0.00 H new ATOM 521 N LEU A 37 -1.961 12.243 -2.379 1.00 0.00 N ATOM 522 CA LEU A 37 -0.992 11.595 -3.256 1.00 0.00 C ATOM 523 C LEU A 37 -0.875 12.340 -4.582 1.00 0.00 C ATOM 524 O LEU A 37 -1.855 12.484 -5.313 1.00 0.00 O ATOM 525 CB LEU A 37 -1.396 10.141 -3.509 1.00 0.00 C ATOM 526 CG LEU A 37 -2.035 9.407 -2.330 1.00 0.00 C ATOM 527 CD1 LEU A 37 -2.792 8.180 -2.812 1.00 0.00 C ATOM 528 CD2 LEU A 37 -0.978 9.016 -1.307 1.00 0.00 C ATOM 0 HA LEU A 37 -0.021 11.615 -2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.094 10.119 -4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.510 9.587 -3.819 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.744 10.081 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.240 7.670 -1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.576 8.485 -3.505 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.104 7.503 -3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.452 8.495 -0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.244 8.360 -1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.480 9.913 -0.937 1.00 0.00 H new ATOM 540 N ARG A 38 0.330 12.809 -4.886 1.00 0.00 N ATOM 541 CA ARG A 38 0.576 13.538 -6.125 1.00 0.00 C ATOM 542 C ARG A 38 1.585 12.800 -7.000 1.00 0.00 C ATOM 543 O ARG A 38 1.556 12.908 -8.226 1.00 0.00 O ATOM 544 CB ARG A 38 1.085 14.948 -5.819 1.00 0.00 C ATOM 545 CG ARG A 38 0.439 15.577 -4.596 1.00 0.00 C ATOM 546 CD ARG A 38 1.265 15.333 -3.342 1.00 0.00 C ATOM 547 NE ARG A 38 0.740 16.063 -2.191 1.00 0.00 N ATOM 548 CZ ARG A 38 0.991 17.347 -1.958 1.00 0.00 C ATOM 549 NH1 ARG A 38 1.754 18.038 -2.793 1.00 0.00 N ATOM 550 NH2 ARG A 38 0.478 17.941 -0.889 1.00 0.00 N ATOM 0 H ARG A 38 1.152 12.698 -4.292 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.366 13.609 -6.669 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.164 14.911 -5.671 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.904 15.586 -6.684 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.324 16.649 -4.755 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.561 15.166 -4.460 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.279 14.266 -3.119 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.297 15.635 -3.523 1.00 0.00 H new ATOM 0 HE ARG A 38 0.148 15.560 -1.530 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.150 17.584 -3.616 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.945 19.023 -2.612 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.110 17.412 -0.245 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.671 18.927 -0.711 1.00 0.00 H new ATOM 564 N PHE A 39 2.476 12.049 -6.361 1.00 0.00 N ATOM 565 CA PHE A 39 3.495 11.294 -7.080 1.00 0.00 C ATOM 566 C PHE A 39 3.069 9.840 -7.260 1.00 0.00 C ATOM 567 O PHE A 39 3.151 9.025 -6.340 1.00 0.00 O ATOM 568 CB PHE A 39 4.830 11.358 -6.334 1.00 0.00 C ATOM 569 CG PHE A 39 5.197 12.742 -5.880 1.00 0.00 C ATOM 570 CD1 PHE A 39 4.580 13.309 -4.776 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.158 13.475 -6.556 1.00 0.00 C ATOM 572 CE1 PHE A 39 4.915 14.582 -4.356 1.00 0.00 C ATOM 573 CE2 PHE A 39 6.498 14.749 -6.140 1.00 0.00 C ATOM 574 CZ PHE A 39 5.876 15.303 -5.038 1.00 0.00 C ATOM 0 H PHE A 39 2.513 11.947 -5.347 1.00 0.00 H new ATOM 0 HA PHE A 39 3.616 11.743 -8.066 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.784 10.700 -5.466 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.618 10.976 -6.983 1.00 0.00 H new ATOM 0 HD1 PHE A 39 3.829 12.750 -4.238 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.648 13.047 -7.418 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.426 15.013 -3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.249 15.310 -6.676 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.140 16.298 -4.710 1.00 0.00 H new ATOM 584 N PRO A 40 2.602 9.506 -8.472 1.00 0.00 N ATOM 585 CA PRO A 40 2.153 8.150 -8.801 1.00 0.00 C ATOM 586 C PRO A 40 3.309 7.156 -8.864 1.00 0.00 C ATOM 587 O PRO A 40 4.476 7.541 -8.795 1.00 0.00 O ATOM 588 CB PRO A 40 1.512 8.313 -10.181 1.00 0.00 C ATOM 589 CG PRO A 40 2.178 9.510 -10.768 1.00 0.00 C ATOM 590 CD PRO A 40 2.476 10.426 -9.614 1.00 0.00 C ATOM 0 HA PRO A 40 1.476 7.751 -8.046 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.671 7.429 -10.798 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.435 8.458 -10.103 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.093 9.230 -11.291 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.531 9.998 -11.497 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.393 10.992 -9.777 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.677 11.151 -9.460 1.00 0.00 H new ATOM 598 N CYS A 41 2.976 5.877 -8.997 1.00 0.00 N ATOM 599 CA CYS A 41 3.985 4.827 -9.071 1.00 0.00 C ATOM 600 C CYS A 41 4.118 4.299 -10.496 1.00 0.00 C ATOM 601 O CYS A 41 3.247 3.581 -10.986 1.00 0.00 O ATOM 602 CB CYS A 41 3.629 3.681 -8.121 1.00 0.00 C ATOM 603 SG CYS A 41 4.985 2.497 -7.844 1.00 0.00 S ATOM 0 H CYS A 41 2.014 5.542 -9.056 1.00 0.00 H new ATOM 0 HA CYS A 41 4.941 5.255 -8.771 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.325 4.100 -7.162 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.769 3.145 -8.522 1.00 0.00 H new ATOM 0 HG CYS A 41 6.034 2.874 -8.513 1.00 0.00 H new ATOM 608 N GLU A 42 5.215 4.660 -11.155 1.00 0.00 N ATOM 609 CA GLU A 42 5.461 4.223 -12.524 1.00 0.00 C ATOM 610 C GLU A 42 5.666 2.712 -12.584 1.00 0.00 C ATOM 611 O GLU A 42 5.850 2.141 -13.659 1.00 0.00 O ATOM 612 CB GLU A 42 6.686 4.937 -13.099 1.00 0.00 C ATOM 613 CG GLU A 42 7.967 4.667 -12.327 1.00 0.00 C ATOM 614 CD GLU A 42 9.211 4.981 -13.134 1.00 0.00 C ATOM 615 OE1 GLU A 42 9.138 5.854 -14.024 1.00 0.00 O ATOM 616 OE2 GLU A 42 10.260 4.354 -12.875 1.00 0.00 O ATOM 0 H GLU A 42 5.946 5.253 -10.763 1.00 0.00 H new ATOM 0 HA GLU A 42 4.586 4.478 -13.122 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.824 4.627 -14.135 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.498 6.011 -13.110 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.970 5.264 -11.415 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.990 3.620 -12.023 1.00 0.00 H new ATOM 623 N PHE A 43 5.633 2.069 -11.421 1.00 0.00 N ATOM 624 CA PHE A 43 5.816 0.625 -11.340 1.00 0.00 C ATOM 625 C PHE A 43 4.475 -0.098 -11.408 1.00 0.00 C ATOM 626 O PHE A 43 4.281 -0.995 -12.229 1.00 0.00 O ATOM 627 CB PHE A 43 6.543 0.254 -10.046 1.00 0.00 C ATOM 628 CG PHE A 43 8.038 0.210 -10.189 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.798 1.354 -10.010 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.682 -0.976 -10.503 1.00 0.00 C ATOM 631 CE1 PHE A 43 10.174 1.316 -10.142 1.00 0.00 C ATOM 632 CE2 PHE A 43 10.057 -1.020 -10.636 1.00 0.00 C ATOM 633 CZ PHE A 43 10.804 0.128 -10.454 1.00 0.00 C ATOM 0 H PHE A 43 5.481 2.526 -10.522 1.00 0.00 H new ATOM 0 HA PHE A 43 6.421 0.312 -12.191 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.281 0.976 -9.272 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.190 -0.720 -9.707 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.311 2.286 -9.765 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.103 -1.876 -10.645 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.755 2.215 -10.001 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.547 -1.951 -10.882 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.879 0.096 -10.556 1.00 0.00 H new ATOM 643 N CYS A 44 3.551 0.298 -10.539 1.00 0.00 N ATOM 644 CA CYS A 44 2.227 -0.312 -10.498 1.00 0.00 C ATOM 645 C CYS A 44 1.145 0.717 -10.810 1.00 0.00 C ATOM 646 O CYS A 44 0.108 0.388 -11.385 1.00 0.00 O ATOM 647 CB CYS A 44 1.973 -0.936 -9.124 1.00 0.00 C ATOM 648 SG CYS A 44 2.078 0.244 -7.740 1.00 0.00 S ATOM 0 H CYS A 44 3.695 1.039 -9.853 1.00 0.00 H new ATOM 0 HA CYS A 44 2.190 -1.094 -11.257 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.984 -1.394 -9.122 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.695 -1.736 -8.961 1.00 0.00 H new ATOM 0 HG CYS A 44 3.138 0.983 -7.879 1.00 0.00 H new ATOM 653 N GLY A 45 1.394 1.965 -10.426 1.00 0.00 N ATOM 654 CA GLY A 45 0.432 3.024 -10.673 1.00 0.00 C ATOM 655 C GLY A 45 -0.043 3.685 -9.394 1.00 0.00 C ATOM 656 O GLY A 45 -0.776 4.673 -9.433 1.00 0.00 O ATOM 0 H GLY A 45 2.245 2.262 -9.948 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.882 3.776 -11.321 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.425 2.615 -11.207 1.00 0.00 H new ATOM 660 N LYS A 46 0.373 3.138 -8.257 1.00 0.00 N ATOM 661 CA LYS A 46 -0.015 3.680 -6.960 1.00 0.00 C ATOM 662 C LYS A 46 0.279 5.175 -6.885 1.00 0.00 C ATOM 663 O LYS A 46 0.771 5.769 -7.845 1.00 0.00 O ATOM 664 CB LYS A 46 0.723 2.948 -5.837 1.00 0.00 C ATOM 665 CG LYS A 46 -0.013 1.722 -5.324 1.00 0.00 C ATOM 666 CD LYS A 46 0.757 1.036 -4.208 1.00 0.00 C ATOM 667 CE LYS A 46 0.287 1.502 -2.838 1.00 0.00 C ATOM 668 NZ LYS A 46 0.556 2.951 -2.624 1.00 0.00 N ATOM 0 H LYS A 46 0.979 2.319 -8.207 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.088 3.532 -6.839 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.707 2.647 -6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.883 3.638 -5.009 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.999 2.013 -4.961 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.169 1.021 -6.144 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.632 -0.044 -4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.821 1.243 -4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.781 1.312 -2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.789 0.921 -2.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.463 3.176 -1.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.521 3.176 -2.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -0.127 3.515 -3.169 1.00 0.00 H new ATOM 682 N ARG A 47 -0.024 5.776 -5.740 1.00 0.00 N ATOM 683 CA ARG A 47 0.208 7.202 -5.540 1.00 0.00 C ATOM 684 C ARG A 47 0.609 7.491 -4.096 1.00 0.00 C ATOM 685 O ARG A 47 0.054 6.916 -3.160 1.00 0.00 O ATOM 686 CB ARG A 47 -1.046 8.000 -5.902 1.00 0.00 C ATOM 687 CG ARG A 47 -1.409 7.929 -7.376 1.00 0.00 C ATOM 688 CD ARG A 47 -2.525 8.903 -7.722 1.00 0.00 C ATOM 689 NE ARG A 47 -2.452 9.347 -9.112 1.00 0.00 N ATOM 690 CZ ARG A 47 -2.959 10.497 -9.543 1.00 0.00 C ATOM 691 NH1 ARG A 47 -3.572 11.314 -8.698 1.00 0.00 N ATOM 692 NH2 ARG A 47 -2.852 10.831 -10.823 1.00 0.00 N ATOM 0 H ARG A 47 -0.431 5.298 -4.936 1.00 0.00 H new ATOM 0 HA ARG A 47 1.026 7.507 -6.193 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.885 7.630 -5.312 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.896 9.043 -5.623 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.529 8.152 -7.980 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.719 6.915 -7.627 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.489 8.428 -7.543 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.469 9.768 -7.062 1.00 0.00 H new ATOM 0 HE ARG A 47 -1.987 8.741 -9.788 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.656 11.061 -7.714 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.960 12.196 -9.032 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.381 10.205 -11.476 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.241 11.714 -11.154 1.00 0.00 H new ATOM 706 N PHE A 48 1.577 8.384 -3.924 1.00 0.00 N ATOM 707 CA PHE A 48 2.054 8.748 -2.595 1.00 0.00 C ATOM 708 C PHE A 48 2.072 10.264 -2.420 1.00 0.00 C ATOM 709 O PHE A 48 2.294 11.007 -3.376 1.00 0.00 O ATOM 710 CB PHE A 48 3.455 8.180 -2.360 1.00 0.00 C ATOM 711 CG PHE A 48 3.517 6.682 -2.445 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.187 6.027 -3.621 1.00 0.00 C ATOM 713 CD2 PHE A 48 3.905 5.928 -1.349 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.242 4.649 -3.701 1.00 0.00 C ATOM 715 CE2 PHE A 48 3.962 4.549 -1.424 1.00 0.00 C ATOM 716 CZ PHE A 48 3.631 3.909 -2.602 1.00 0.00 C ATOM 0 H PHE A 48 2.047 8.869 -4.688 1.00 0.00 H new ATOM 0 HA PHE A 48 1.369 8.323 -1.861 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.139 8.606 -3.094 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.806 8.495 -1.377 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.883 6.600 -4.484 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.166 6.424 -0.426 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.981 4.151 -4.623 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.265 3.973 -0.562 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.676 2.832 -2.664 1.00 0.00 H new ATOM 726 N GLU A 49 1.835 10.715 -1.192 1.00 0.00 N ATOM 727 CA GLU A 49 1.822 12.142 -0.892 1.00 0.00 C ATOM 728 C GLU A 49 3.150 12.790 -1.272 1.00 0.00 C ATOM 729 O GLU A 49 3.238 14.008 -1.427 1.00 0.00 O ATOM 730 CB GLU A 49 1.537 12.370 0.594 1.00 0.00 C ATOM 731 CG GLU A 49 2.313 11.441 1.512 1.00 0.00 C ATOM 732 CD GLU A 49 2.644 12.082 2.846 1.00 0.00 C ATOM 733 OE1 GLU A 49 2.595 13.327 2.934 1.00 0.00 O ATOM 734 OE2 GLU A 49 2.952 11.340 3.802 1.00 0.00 O ATOM 0 H GLU A 49 1.650 10.113 -0.390 1.00 0.00 H new ATOM 0 HA GLU A 49 1.030 12.604 -1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.778 13.402 0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.470 12.238 0.775 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.731 10.535 1.683 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.237 11.138 1.019 1.00 0.00 H new ATOM 741 N LYS A 50 4.182 11.966 -1.420 1.00 0.00 N ATOM 742 CA LYS A 50 5.507 12.456 -1.783 1.00 0.00 C ATOM 743 C LYS A 50 6.322 11.364 -2.468 1.00 0.00 C ATOM 744 O LYS A 50 6.000 10.178 -2.397 1.00 0.00 O ATOM 745 CB LYS A 50 6.246 12.956 -0.539 1.00 0.00 C ATOM 746 CG LYS A 50 5.797 12.283 0.746 1.00 0.00 C ATOM 747 CD LYS A 50 6.725 12.615 1.903 1.00 0.00 C ATOM 748 CE LYS A 50 6.542 14.050 2.371 1.00 0.00 C ATOM 749 NZ LYS A 50 6.832 14.201 3.824 1.00 0.00 N ATOM 0 H LYS A 50 4.126 10.955 -1.294 1.00 0.00 H new ATOM 0 HA LYS A 50 5.383 13.284 -2.482 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.315 12.791 -0.671 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.098 14.032 -0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.783 12.601 0.989 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.767 11.203 0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.533 11.934 2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.760 12.460 1.597 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.200 14.705 1.799 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.520 14.370 2.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.696 15.193 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.188 13.595 4.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.815 13.920 4.013 1.00 0.00 H new ATOM 763 N PRO A 51 7.406 11.771 -3.146 1.00 0.00 N ATOM 764 CA PRO A 51 8.291 10.842 -3.855 1.00 0.00 C ATOM 765 C PRO A 51 9.096 9.966 -2.901 1.00 0.00 C ATOM 766 O PRO A 51 9.242 8.764 -3.120 1.00 0.00 O ATOM 767 CB PRO A 51 9.220 11.769 -4.643 1.00 0.00 C ATOM 768 CG PRO A 51 9.223 13.045 -3.875 1.00 0.00 C ATOM 769 CD PRO A 51 7.850 13.169 -3.273 1.00 0.00 C ATOM 0 HA PRO A 51 7.733 10.144 -4.479 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.224 11.351 -4.720 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.859 11.920 -5.660 1.00 0.00 H new ATOM 0 HG2 PRO A 51 9.989 13.032 -3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.442 13.892 -4.526 1.00 0.00 H new ATOM 0 HD2 PRO A 51 7.879 13.671 -2.306 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.182 13.746 -3.912 1.00 0.00 H new ATOM 777 N ASP A 52 9.616 10.577 -1.841 1.00 0.00 N ATOM 778 CA ASP A 52 10.405 9.852 -0.853 1.00 0.00 C ATOM 779 C ASP A 52 9.753 8.516 -0.509 1.00 0.00 C ATOM 780 O ASP A 52 10.437 7.513 -0.308 1.00 0.00 O ATOM 781 CB ASP A 52 10.572 10.693 0.414 1.00 0.00 C ATOM 782 CG ASP A 52 11.790 11.593 0.355 1.00 0.00 C ATOM 783 OD1 ASP A 52 12.840 11.138 -0.146 1.00 0.00 O ATOM 784 OD2 ASP A 52 11.694 12.753 0.809 1.00 0.00 O ATOM 0 H ASP A 52 9.505 11.572 -1.645 1.00 0.00 H new ATOM 0 HA ASP A 52 11.387 9.656 -1.283 1.00 0.00 H new ATOM 0 HB2 ASP A 52 9.680 11.302 0.562 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.654 10.032 1.277 1.00 0.00 H new ATOM 789 N SER A 53 8.425 8.512 -0.443 1.00 0.00 N ATOM 790 CA SER A 53 7.680 7.301 -0.119 1.00 0.00 C ATOM 791 C SER A 53 7.526 6.412 -1.349 1.00 0.00 C ATOM 792 O SER A 53 7.400 5.193 -1.237 1.00 0.00 O ATOM 793 CB SER A 53 6.302 7.659 0.441 1.00 0.00 C ATOM 794 OG SER A 53 5.824 6.644 1.307 1.00 0.00 O ATOM 0 H SER A 53 7.844 9.333 -0.610 1.00 0.00 H new ATOM 0 HA SER A 53 8.240 6.751 0.637 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.360 8.604 0.981 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.599 7.803 -0.379 1.00 0.00 H new ATOM 0 HG SER A 53 4.943 6.897 1.653 1.00 0.00 H new ATOM 800 N VAL A 54 7.537 7.033 -2.525 1.00 0.00 N ATOM 801 CA VAL A 54 7.400 6.299 -3.777 1.00 0.00 C ATOM 802 C VAL A 54 8.671 5.522 -4.101 1.00 0.00 C ATOM 803 O VAL A 54 8.625 4.483 -4.760 1.00 0.00 O ATOM 804 CB VAL A 54 7.078 7.245 -4.949 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.709 6.736 -6.236 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.573 7.401 -5.109 1.00 0.00 C ATOM 0 H VAL A 54 7.639 8.042 -2.636 1.00 0.00 H new ATOM 0 HA VAL A 54 6.574 5.600 -3.645 1.00 0.00 H new ATOM 0 HB VAL A 54 7.501 8.225 -4.729 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.470 7.417 -7.053 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.791 6.681 -6.114 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.319 5.744 -6.465 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.363 8.073 -5.941 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.125 6.427 -5.307 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.151 7.815 -4.193 1.00 0.00 H new ATOM 816 N ALA A 55 9.805 6.031 -3.633 1.00 0.00 N ATOM 817 CA ALA A 55 11.089 5.384 -3.870 1.00 0.00 C ATOM 818 C ALA A 55 11.262 4.162 -2.974 1.00 0.00 C ATOM 819 O ALA A 55 11.815 3.146 -3.394 1.00 0.00 O ATOM 820 CB ALA A 55 12.227 6.369 -3.646 1.00 0.00 C ATOM 0 H ALA A 55 9.861 6.891 -3.087 1.00 0.00 H new ATOM 0 HA ALA A 55 11.112 5.049 -4.907 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.180 5.871 -3.827 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.121 7.210 -4.332 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.197 6.733 -2.619 1.00 0.00 H new ATOM 826 N ALA A 56 10.784 4.268 -1.738 1.00 0.00 N ATOM 827 CA ALA A 56 10.884 3.171 -0.784 1.00 0.00 C ATOM 828 C ALA A 56 9.863 2.081 -1.091 1.00 0.00 C ATOM 829 O ALA A 56 10.147 0.891 -0.948 1.00 0.00 O ATOM 830 CB ALA A 56 10.698 3.687 0.635 1.00 0.00 C ATOM 0 H ALA A 56 10.324 5.103 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 56 11.879 2.735 -0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.775 2.857 1.337 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.470 4.424 0.858 1.00 0.00 H new ATOM 0 HB3 ALA A 56 9.716 4.151 0.728 1.00 0.00 H new ATOM 836 N HIS A 57 8.672 2.495 -1.513 1.00 0.00 N ATOM 837 CA HIS A 57 7.607 1.553 -1.839 1.00 0.00 C ATOM 838 C HIS A 57 8.084 0.528 -2.864 1.00 0.00 C ATOM 839 O HIS A 57 7.682 -0.635 -2.825 1.00 0.00 O ATOM 840 CB HIS A 57 6.385 2.299 -2.377 1.00 0.00 C ATOM 841 CG HIS A 57 5.539 1.475 -3.299 1.00 0.00 C ATOM 842 ND1 HIS A 57 4.837 0.364 -2.884 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.284 1.608 -4.622 1.00 0.00 C ATOM 844 CE1 HIS A 57 4.187 -0.152 -3.912 1.00 0.00 C ATOM 845 NE2 HIS A 57 4.441 0.584 -4.979 1.00 0.00 N ATOM 0 H HIS A 57 8.420 3.476 -1.637 1.00 0.00 H new ATOM 0 HA HIS A 57 7.329 1.026 -0.926 1.00 0.00 H new ATOM 0 HB2 HIS A 57 5.775 2.633 -1.538 1.00 0.00 H new ATOM 0 HB3 HIS A 57 6.718 3.193 -2.904 1.00 0.00 H new ATOM 0 HD2 HIS A 57 5.671 2.376 -5.275 1.00 0.00 H new ATOM 0 HE1 HIS A 57 3.555 -1.027 -3.885 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.071 0.419 -5.915 1.00 0.00 H new ATOM 853 N ARG A 58 8.942 0.968 -3.779 1.00 0.00 N ATOM 854 CA ARG A 58 9.471 0.089 -4.814 1.00 0.00 C ATOM 855 C ARG A 58 10.438 -0.931 -4.220 1.00 0.00 C ATOM 856 O ARG A 58 10.712 -1.968 -4.824 1.00 0.00 O ATOM 857 CB ARG A 58 10.178 0.908 -5.896 1.00 0.00 C ATOM 858 CG ARG A 58 9.279 1.932 -6.570 1.00 0.00 C ATOM 859 CD ARG A 58 10.061 3.165 -6.996 1.00 0.00 C ATOM 860 NE ARG A 58 11.210 2.823 -7.829 1.00 0.00 N ATOM 861 CZ ARG A 58 12.190 3.674 -8.115 1.00 0.00 C ATOM 862 NH1 ARG A 58 12.160 4.909 -7.635 1.00 0.00 N ATOM 863 NH2 ARG A 58 13.203 3.288 -8.880 1.00 0.00 N ATOM 0 H ARG A 58 9.285 1.927 -3.824 1.00 0.00 H new ATOM 0 HA ARG A 58 8.635 -0.447 -5.262 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.030 1.422 -5.452 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.573 0.230 -6.653 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.803 1.482 -7.442 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.482 2.224 -5.886 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.404 3.840 -7.544 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.402 3.702 -6.111 1.00 0.00 H new ATOM 0 HE ARG A 58 11.264 1.879 -8.212 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.384 5.208 -7.045 1.00 0.00 H new ATOM 0 HH12 ARG A 58 12.913 5.560 -7.856 1.00 0.00 H new ATOM 0 HH21 ARG A 58 13.230 2.338 -9.249 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.955 3.942 -9.099 1.00 0.00 H new ATOM 877 N SER A 59 10.953 -0.628 -3.032 1.00 0.00 N ATOM 878 CA SER A 59 11.893 -1.516 -2.358 1.00 0.00 C ATOM 879 C SER A 59 11.161 -2.465 -1.413 1.00 0.00 C ATOM 880 O SER A 59 11.764 -3.367 -0.831 1.00 0.00 O ATOM 881 CB SER A 59 12.928 -0.701 -1.580 1.00 0.00 C ATOM 882 OG SER A 59 13.966 -1.532 -1.088 1.00 0.00 O ATOM 0 H SER A 59 10.735 0.225 -2.517 1.00 0.00 H new ATOM 0 HA SER A 59 12.404 -2.109 -3.117 1.00 0.00 H new ATOM 0 HB2 SER A 59 13.350 0.069 -2.226 1.00 0.00 H new ATOM 0 HB3 SER A 59 12.443 -0.189 -0.749 1.00 0.00 H new ATOM 0 HG SER A 59 13.599 -2.410 -0.854 1.00 0.00 H new ATOM 888 N LYS A 60 9.858 -2.255 -1.267 1.00 0.00 N ATOM 889 CA LYS A 60 9.041 -3.091 -0.395 1.00 0.00 C ATOM 890 C LYS A 60 7.963 -3.817 -1.191 1.00 0.00 C ATOM 891 O LYS A 60 7.527 -4.906 -0.816 1.00 0.00 O ATOM 892 CB LYS A 60 8.395 -2.241 0.702 1.00 0.00 C ATOM 893 CG LYS A 60 9.393 -1.437 1.517 1.00 0.00 C ATOM 894 CD LYS A 60 9.772 -2.157 2.800 1.00 0.00 C ATOM 895 CE LYS A 60 10.946 -3.100 2.585 1.00 0.00 C ATOM 896 NZ LYS A 60 11.205 -3.947 3.782 1.00 0.00 N ATOM 0 H LYS A 60 9.344 -1.513 -1.741 1.00 0.00 H new ATOM 0 HA LYS A 60 9.691 -3.835 0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.678 -1.559 0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.834 -2.893 1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.288 -1.256 0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.967 -0.463 1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.027 -1.426 3.567 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.915 -2.720 3.169 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.746 -3.739 1.725 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.839 -2.520 2.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.012 -4.575 3.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.421 -3.339 4.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.362 -4.519 3.991 1.00 0.00 H new ATOM 910 N SER A 61 7.537 -3.209 -2.294 1.00 0.00 N ATOM 911 CA SER A 61 6.507 -3.798 -3.143 1.00 0.00 C ATOM 912 C SER A 61 7.084 -4.200 -4.497 1.00 0.00 C ATOM 913 O SER A 61 6.619 -5.152 -5.124 1.00 0.00 O ATOM 914 CB SER A 61 5.354 -2.812 -3.340 1.00 0.00 C ATOM 915 OG SER A 61 4.438 -2.877 -2.260 1.00 0.00 O ATOM 0 H SER A 61 7.889 -2.309 -2.621 1.00 0.00 H new ATOM 0 HA SER A 61 6.130 -4.693 -2.648 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.748 -1.799 -3.427 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.837 -3.034 -4.274 1.00 0.00 H new ATOM 0 HG SER A 61 3.573 -2.513 -2.542 1.00 0.00 H new ATOM 921 N HIS A 62 8.101 -3.468 -4.941 1.00 0.00 N ATOM 922 CA HIS A 62 8.743 -3.748 -6.220 1.00 0.00 C ATOM 923 C HIS A 62 10.211 -4.113 -6.023 1.00 0.00 C ATOM 924 O HIS A 62 11.063 -3.838 -6.868 1.00 0.00 O ATOM 925 CB HIS A 62 8.627 -2.538 -7.149 1.00 0.00 C ATOM 926 CG HIS A 62 7.213 -2.168 -7.476 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.366 -2.989 -8.191 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.497 -1.058 -7.180 1.00 0.00 C ATOM 929 CE1 HIS A 62 5.191 -2.399 -8.322 1.00 0.00 C ATOM 930 NE2 HIS A 62 5.244 -1.226 -7.717 1.00 0.00 N ATOM 0 H HIS A 62 8.498 -2.677 -4.434 1.00 0.00 H new ATOM 0 HA HIS A 62 8.233 -4.597 -6.676 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.119 -1.684 -6.683 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.162 -2.748 -8.075 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.846 -0.200 -6.625 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.333 -2.807 -8.836 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.479 -0.554 -7.658 1.00 0.00 H new ATOM 938 N PRO A 63 10.515 -4.748 -4.881 1.00 0.00 N ATOM 939 CA PRO A 63 11.880 -5.164 -4.546 1.00 0.00 C ATOM 940 C PRO A 63 12.369 -6.309 -5.427 1.00 0.00 C ATOM 941 O PRO A 63 13.558 -6.628 -5.443 1.00 0.00 O ATOM 942 CB PRO A 63 11.764 -5.622 -3.090 1.00 0.00 C ATOM 943 CG PRO A 63 10.338 -6.020 -2.931 1.00 0.00 C ATOM 944 CD PRO A 63 9.550 -5.108 -3.829 1.00 0.00 C ATOM 0 HA PRO A 63 12.600 -4.360 -4.698 1.00 0.00 H new ATOM 0 HB2 PRO A 63 12.434 -6.457 -2.883 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.031 -4.821 -2.401 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.191 -7.064 -3.209 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.018 -5.918 -1.894 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.674 -5.609 -4.241 1.00 0.00 H new ATOM 0 HD3 PRO A 63 9.192 -4.228 -3.294 1.00 0.00 H new ATOM 952 N ALA A 64 11.446 -6.923 -6.159 1.00 0.00 N ATOM 953 CA ALA A 64 11.784 -8.030 -7.044 1.00 0.00 C ATOM 954 C ALA A 64 11.950 -7.552 -8.482 1.00 0.00 C ATOM 955 O ALA A 64 12.487 -8.270 -9.328 1.00 0.00 O ATOM 956 CB ALA A 64 10.719 -9.113 -6.965 1.00 0.00 C ATOM 0 H ALA A 64 10.457 -6.672 -6.156 1.00 0.00 H new ATOM 0 HA ALA A 64 12.736 -8.448 -6.716 1.00 0.00 H new ATOM 0 HB1 ALA A 64 10.985 -9.934 -7.631 1.00 0.00 H new ATOM 0 HB2 ALA A 64 10.652 -9.483 -5.942 1.00 0.00 H new ATOM 0 HB3 ALA A 64 9.756 -8.699 -7.265 1.00 0.00 H new