USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=16 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 70:sc= -2.07! USER MOD Set 1.2: A 44 CYS SG : rot -46:sc= 1.12 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -5.04! C(o=-11!,f=-14!) USER MOD Set 1.4: A 60 LYS NZ :NH3+ 140:sc= 0.0343 (180deg=0) USER MOD Set 1.5: A 61 SER OG : rot 180:sc= 0 USER MOD Set 1.6: A 62 HIS : no HD1:sc= -4.93! C(o=-11!,f=-13!) USER MOD Set 2.1: A 17 CYS SG : rot 6:sc= 0.761 USER MOD Set 2.2: A 22 SER OG : rot -101:sc= 0.272 USER MOD Set 3.1: A 10 CYS SG : rot 140:sc= -1.43 USER MOD Set 3.2: A 13 CYS SG : rot -34:sc= -0.315 USER MOD Set 3.3: A 26 HIS : no HE2:sc= 0.0876 K(o=-11,f=-12) USER MOD Set 3.4: A 30 HIS : no HD1:sc= -9.67! C(o=-11!,f=-11!) USER MOD Single : A 9 GLN : amide:sc= -5.96! C(o=-6!,f=-5.4!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -142:sc= -0.0433 (180deg=-0.981) USER MOD Single : A 24 ASN : amide:sc= -1.02 K(o=-1,f=-2.3!) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= 0.0015 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -155:sc= 0.229 (180deg=-0.0722) USER MOD Single : A 50 LYS NZ :NH3+ -132:sc= -0.616 (180deg=-2.54!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -37:sc= 0.0525 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.577 -12.141 6.014 1.00 0.00 N ATOM 60 CA GLY A 7 -8.095 -10.789 5.803 1.00 0.00 C ATOM 61 C GLY A 7 -8.965 -10.007 4.839 1.00 0.00 C ATOM 62 O GLY A 7 -9.498 -10.565 3.879 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.057 -10.267 6.759 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.075 -10.826 5.419 1.00 0.00 H new ATOM 66 N LEU A 8 -9.111 -8.711 5.095 1.00 0.00 N ATOM 67 CA LEU A 8 -9.924 -7.850 4.243 1.00 0.00 C ATOM 68 C LEU A 8 -9.145 -7.418 3.004 1.00 0.00 C ATOM 69 O LEU A 8 -7.915 -7.396 3.010 1.00 0.00 O ATOM 70 CB LEU A 8 -10.388 -6.619 5.023 1.00 0.00 C ATOM 71 CG LEU A 8 -11.005 -6.888 6.396 1.00 0.00 C ATOM 72 CD1 LEU A 8 -10.813 -5.689 7.312 1.00 0.00 C ATOM 73 CD2 LEU A 8 -12.482 -7.226 6.260 1.00 0.00 C ATOM 0 H LEU A 8 -8.677 -8.234 5.885 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.797 -8.418 3.921 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -9.535 -5.954 5.154 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.119 -6.084 4.417 1.00 0.00 H new ATOM 0 HG LEU A 8 -10.496 -7.744 6.840 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -11.259 -5.899 8.284 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -9.748 -5.492 7.436 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -11.295 -4.815 6.873 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.905 -7.414 7.247 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.005 -6.391 5.795 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.596 -8.116 5.641 1.00 0.00 H new ATOM 85 N GLN A 9 -9.872 -7.074 1.946 1.00 0.00 N ATOM 86 CA GLN A 9 -9.249 -6.640 0.701 1.00 0.00 C ATOM 87 C GLN A 9 -9.927 -5.386 0.160 1.00 0.00 C ATOM 88 O GLN A 9 -11.094 -5.419 -0.231 1.00 0.00 O ATOM 89 CB GLN A 9 -9.311 -7.758 -0.342 1.00 0.00 C ATOM 90 CG GLN A 9 -8.615 -7.412 -1.648 1.00 0.00 C ATOM 91 CD GLN A 9 -7.149 -7.798 -1.648 1.00 0.00 C ATOM 92 OE1 GLN A 9 -6.795 -8.939 -1.350 1.00 0.00 O ATOM 93 NE2 GLN A 9 -6.286 -6.846 -1.982 1.00 0.00 N ATOM 0 H GLN A 9 -10.892 -7.087 1.926 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.205 -6.405 0.910 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -8.857 -8.657 0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.355 -7.994 -0.548 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.120 -7.919 -2.470 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.705 -6.341 -1.831 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.623 -5.914 -2.222 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.286 -7.047 -1.999 1.00 0.00 H new ATOM 102 N CYS A 10 -9.189 -4.282 0.141 1.00 0.00 N ATOM 103 CA CYS A 10 -9.719 -3.016 -0.351 1.00 0.00 C ATOM 104 C CYS A 10 -9.977 -3.081 -1.853 1.00 0.00 C ATOM 105 O CYS A 10 -9.297 -3.805 -2.579 1.00 0.00 O ATOM 106 CB CYS A 10 -8.747 -1.876 -0.039 1.00 0.00 C ATOM 107 SG CYS A 10 -8.894 -0.446 -1.158 1.00 0.00 S ATOM 0 H CYS A 10 -8.221 -4.238 0.461 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.666 -2.827 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.913 -1.541 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.727 -2.259 -0.088 1.00 0.00 H new ATOM 0 HG CYS A 10 -8.777 0.654 -0.475 1.00 0.00 H new ATOM 112 N GLU A 11 -10.966 -2.320 -2.312 1.00 0.00 N ATOM 113 CA GLU A 11 -11.314 -2.292 -3.728 1.00 0.00 C ATOM 114 C GLU A 11 -10.720 -1.064 -4.411 1.00 0.00 C ATOM 115 O GLU A 11 -10.321 -1.120 -5.574 1.00 0.00 O ATOM 116 CB GLU A 11 -12.835 -2.300 -3.902 1.00 0.00 C ATOM 117 CG GLU A 11 -13.518 -1.065 -3.339 1.00 0.00 C ATOM 118 CD GLU A 11 -15.000 -1.278 -3.096 1.00 0.00 C ATOM 119 OE1 GLU A 11 -15.350 -1.878 -2.058 1.00 0.00 O ATOM 120 OE2 GLU A 11 -15.808 -0.845 -3.943 1.00 0.00 O ATOM 0 H GLU A 11 -11.540 -1.715 -1.724 1.00 0.00 H new ATOM 0 HA GLU A 11 -10.896 -3.184 -4.196 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.071 -2.383 -4.963 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.244 -3.185 -3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.037 -0.783 -2.402 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.383 -0.233 -4.030 1.00 0.00 H new ATOM 127 N ILE A 12 -10.664 0.044 -3.679 1.00 0.00 N ATOM 128 CA ILE A 12 -10.118 1.285 -4.213 1.00 0.00 C ATOM 129 C ILE A 12 -8.795 1.040 -4.932 1.00 0.00 C ATOM 130 O ILE A 12 -8.679 1.266 -6.136 1.00 0.00 O ATOM 131 CB ILE A 12 -9.899 2.329 -3.102 1.00 0.00 C ATOM 132 CG1 ILE A 12 -11.239 2.735 -2.483 1.00 0.00 C ATOM 133 CG2 ILE A 12 -9.174 3.546 -3.654 1.00 0.00 C ATOM 134 CD1 ILE A 12 -11.578 1.972 -1.221 1.00 0.00 C ATOM 0 H ILE A 12 -10.990 0.107 -2.715 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.849 1.670 -4.923 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.280 1.885 -2.323 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -11.218 3.801 -2.259 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -12.031 2.579 -3.216 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -9.027 4.275 -2.857 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.206 3.243 -4.052 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.769 3.994 -4.450 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -12.540 2.312 -0.838 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.632 0.906 -1.443 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.807 2.148 -0.471 1.00 0.00 H new ATOM 146 N CYS A 13 -7.800 0.573 -4.185 1.00 0.00 N ATOM 147 CA CYS A 13 -6.485 0.295 -4.749 1.00 0.00 C ATOM 148 C CYS A 13 -6.215 -1.207 -4.783 1.00 0.00 C ATOM 149 O CYS A 13 -5.618 -1.719 -5.729 1.00 0.00 O ATOM 150 CB CYS A 13 -5.399 1.002 -3.937 1.00 0.00 C ATOM 151 SG CYS A 13 -5.274 0.436 -2.210 1.00 0.00 S ATOM 0 H CYS A 13 -7.880 0.379 -3.187 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.468 0.673 -5.771 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.437 0.851 -4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.596 2.074 -3.943 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.455 0.117 -1.771 1.00 0.00 H new ATOM 156 N GLY A 14 -6.659 -1.906 -3.743 1.00 0.00 N ATOM 157 CA GLY A 14 -6.456 -3.341 -3.673 1.00 0.00 C ATOM 158 C GLY A 14 -5.588 -3.747 -2.498 1.00 0.00 C ATOM 159 O GLY A 14 -4.843 -4.725 -2.576 1.00 0.00 O ATOM 0 H GLY A 14 -7.156 -1.504 -2.948 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.423 -3.838 -3.596 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.994 -3.685 -4.598 1.00 0.00 H new ATOM 163 N PHE A 15 -5.681 -2.995 -1.407 1.00 0.00 N ATOM 164 CA PHE A 15 -4.896 -3.280 -0.212 1.00 0.00 C ATOM 165 C PHE A 15 -5.528 -4.409 0.597 1.00 0.00 C ATOM 166 O PHE A 15 -6.604 -4.905 0.259 1.00 0.00 O ATOM 167 CB PHE A 15 -4.772 -2.025 0.654 1.00 0.00 C ATOM 168 CG PHE A 15 -3.737 -2.143 1.736 1.00 0.00 C ATOM 169 CD1 PHE A 15 -2.415 -2.411 1.422 1.00 0.00 C ATOM 170 CD2 PHE A 15 -4.087 -1.987 3.068 1.00 0.00 C ATOM 171 CE1 PHE A 15 -1.460 -2.521 2.416 1.00 0.00 C ATOM 172 CE2 PHE A 15 -3.137 -2.094 4.065 1.00 0.00 C ATOM 173 CZ PHE A 15 -1.822 -2.363 3.739 1.00 0.00 C ATOM 0 H PHE A 15 -6.293 -2.183 -1.326 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.901 -3.595 -0.528 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.524 -1.176 0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -5.739 -1.810 1.109 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.127 -2.536 0.389 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.114 -1.779 3.329 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.432 -2.730 2.158 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.422 -1.967 5.099 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.078 -2.450 4.517 1.00 0.00 H new ATOM 183 N THR A 16 -4.851 -4.812 1.668 1.00 0.00 N ATOM 184 CA THR A 16 -5.344 -5.883 2.525 1.00 0.00 C ATOM 185 C THR A 16 -4.955 -5.646 3.980 1.00 0.00 C ATOM 186 O THR A 16 -3.808 -5.310 4.278 1.00 0.00 O ATOM 187 CB THR A 16 -4.803 -7.254 2.077 1.00 0.00 C ATOM 188 OG1 THR A 16 -3.459 -7.120 1.603 1.00 0.00 O ATOM 189 CG2 THR A 16 -5.676 -7.848 0.982 1.00 0.00 C ATOM 0 H THR A 16 -3.960 -4.413 1.962 1.00 0.00 H new ATOM 0 HA THR A 16 -6.431 -5.883 2.438 1.00 0.00 H new ATOM 0 HB THR A 16 -4.819 -7.924 2.936 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.122 -7.996 1.322 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.275 -8.816 0.682 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.692 -7.977 1.356 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.688 -7.178 0.123 1.00 0.00 H new ATOM 197 N CYS A 17 -5.914 -5.825 4.880 1.00 0.00 N ATOM 198 CA CYS A 17 -5.671 -5.631 6.305 1.00 0.00 C ATOM 199 C CYS A 17 -6.179 -6.822 7.111 1.00 0.00 C ATOM 200 O CYS A 17 -6.881 -7.686 6.585 1.00 0.00 O ATOM 201 CB CYS A 17 -6.348 -4.347 6.789 1.00 0.00 C ATOM 202 SG CYS A 17 -5.634 -2.833 6.106 1.00 0.00 S ATOM 0 H CYS A 17 -6.867 -6.104 4.649 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.595 -5.546 6.456 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.406 -4.387 6.529 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.289 -4.305 7.877 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.734 -3.139 5.219 1.00 0.00 H new ATOM 208 N ARG A 18 -5.817 -6.863 8.389 1.00 0.00 N ATOM 209 CA ARG A 18 -6.233 -7.950 9.267 1.00 0.00 C ATOM 210 C ARG A 18 -7.449 -7.545 10.095 1.00 0.00 C ATOM 211 O ARG A 18 -8.466 -8.237 10.100 1.00 0.00 O ATOM 212 CB ARG A 18 -5.084 -8.355 10.192 1.00 0.00 C ATOM 213 CG ARG A 18 -4.190 -9.440 9.613 1.00 0.00 C ATOM 214 CD ARG A 18 -4.806 -10.819 9.782 1.00 0.00 C ATOM 215 NE ARG A 18 -4.029 -11.853 9.104 1.00 0.00 N ATOM 216 CZ ARG A 18 -2.872 -12.320 9.560 1.00 0.00 C ATOM 217 NH1 ARG A 18 -2.361 -11.849 10.689 1.00 0.00 N ATOM 218 NH2 ARG A 18 -2.223 -13.262 8.886 1.00 0.00 N ATOM 0 H ARG A 18 -5.236 -6.156 8.840 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.507 -8.802 8.645 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.478 -7.476 10.412 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.496 -8.703 11.139 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.018 -9.245 8.555 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.217 -9.412 10.104 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.877 -11.057 10.843 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.822 -10.813 9.388 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.395 -12.238 8.233 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.856 -11.126 11.210 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.472 -12.210 11.036 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.613 -13.628 8.017 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.335 -13.620 9.237 1.00 0.00 H new ATOM 232 N GLN A 19 -7.334 -6.421 10.795 1.00 0.00 N ATOM 233 CA GLN A 19 -8.423 -5.925 11.628 1.00 0.00 C ATOM 234 C GLN A 19 -9.342 -5.004 10.831 1.00 0.00 C ATOM 235 O GLN A 19 -8.882 -4.204 10.016 1.00 0.00 O ATOM 236 CB GLN A 19 -7.866 -5.183 12.844 1.00 0.00 C ATOM 237 CG GLN A 19 -7.207 -6.095 13.865 1.00 0.00 C ATOM 238 CD GLN A 19 -7.212 -5.508 15.262 1.00 0.00 C ATOM 239 OE1 GLN A 19 -6.335 -4.722 15.621 1.00 0.00 O ATOM 240 NE2 GLN A 19 -8.204 -5.887 16.060 1.00 0.00 N ATOM 0 H GLN A 19 -6.498 -5.837 10.802 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.005 -6.781 11.970 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.139 -4.444 12.507 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.675 -4.636 13.327 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.724 -7.054 13.877 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.179 -6.291 13.561 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.910 -6.541 15.721 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.260 -5.524 17.012 1.00 0.00 H new ATOM 249 N LYS A 20 -10.643 -5.123 11.072 1.00 0.00 N ATOM 250 CA LYS A 20 -11.628 -4.301 10.379 1.00 0.00 C ATOM 251 C LYS A 20 -11.251 -2.824 10.450 1.00 0.00 C ATOM 252 O LYS A 20 -11.146 -2.151 9.426 1.00 0.00 O ATOM 253 CB LYS A 20 -13.017 -4.514 10.984 1.00 0.00 C ATOM 254 CG LYS A 20 -14.088 -3.624 10.377 1.00 0.00 C ATOM 255 CD LYS A 20 -14.469 -4.084 8.979 1.00 0.00 C ATOM 256 CE LYS A 20 -15.610 -5.090 9.015 1.00 0.00 C ATOM 257 NZ LYS A 20 -15.113 -6.488 9.140 1.00 0.00 N ATOM 0 H LYS A 20 -11.040 -5.781 11.742 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.645 -4.603 9.332 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.305 -5.557 10.852 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.969 -4.330 12.057 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.971 -3.628 11.016 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.728 -2.596 10.337 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.761 -3.223 8.378 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.602 -4.532 8.493 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -16.269 -4.862 9.853 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.206 -4.996 8.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.703 -7.119 8.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.128 -6.537 8.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.161 -6.786 10.135 1.00 0.00 H new ATOM 271 N ALA A 21 -11.049 -2.328 11.667 1.00 0.00 N ATOM 272 CA ALA A 21 -10.681 -0.933 11.871 1.00 0.00 C ATOM 273 C ALA A 21 -9.541 -0.524 10.945 1.00 0.00 C ATOM 274 O ALA A 21 -9.604 0.513 10.286 1.00 0.00 O ATOM 275 CB ALA A 21 -10.295 -0.696 13.324 1.00 0.00 C ATOM 0 H ALA A 21 -11.134 -2.872 12.526 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.547 -0.316 11.631 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.022 0.350 13.462 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -11.139 -0.939 13.969 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.446 -1.329 13.583 1.00 0.00 H new ATOM 281 N SER A 22 -8.497 -1.347 10.900 1.00 0.00 N ATOM 282 CA SER A 22 -7.340 -1.069 10.058 1.00 0.00 C ATOM 283 C SER A 22 -7.776 -0.589 8.677 1.00 0.00 C ATOM 284 O SER A 22 -7.478 0.537 8.275 1.00 0.00 O ATOM 285 CB SER A 22 -6.468 -2.318 9.925 1.00 0.00 C ATOM 286 OG SER A 22 -5.172 -1.988 9.455 1.00 0.00 O ATOM 0 H SER A 22 -8.430 -2.211 11.437 1.00 0.00 H new ATOM 0 HA SER A 22 -6.759 -0.278 10.531 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.392 -2.817 10.891 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.939 -3.022 9.239 1.00 0.00 H new ATOM 0 HG SER A 22 -5.111 -2.185 8.497 1.00 0.00 H new ATOM 292 N LEU A 23 -8.483 -1.451 7.955 1.00 0.00 N ATOM 293 CA LEU A 23 -8.962 -1.117 6.618 1.00 0.00 C ATOM 294 C LEU A 23 -9.520 0.302 6.578 1.00 0.00 C ATOM 295 O LEU A 23 -9.001 1.164 5.869 1.00 0.00 O ATOM 296 CB LEU A 23 -10.036 -2.112 6.175 1.00 0.00 C ATOM 297 CG LEU A 23 -10.293 -2.197 4.671 1.00 0.00 C ATOM 298 CD1 LEU A 23 -9.076 -2.757 3.952 1.00 0.00 C ATOM 299 CD2 LEU A 23 -11.521 -3.050 4.387 1.00 0.00 C ATOM 0 H LEU A 23 -8.737 -2.386 8.273 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.117 -1.175 5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -9.754 -3.103 6.532 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -10.972 -1.850 6.669 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.479 -1.190 4.297 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.278 -2.810 2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.219 -2.107 4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.858 -3.756 4.330 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -11.689 -3.099 3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -11.363 -4.056 4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -12.392 -2.607 4.870 1.00 0.00 H new ATOM 311 N ASN A 24 -10.579 0.538 7.345 1.00 0.00 N ATOM 312 CA ASN A 24 -11.207 1.853 7.398 1.00 0.00 C ATOM 313 C ASN A 24 -10.156 2.954 7.499 1.00 0.00 C ATOM 314 O ASN A 24 -10.256 3.984 6.833 1.00 0.00 O ATOM 315 CB ASN A 24 -12.165 1.936 8.589 1.00 0.00 C ATOM 316 CG ASN A 24 -12.910 0.637 8.823 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.111 -0.152 7.899 1.00 0.00 O ATOM 318 ND2 ASN A 24 -13.325 0.408 10.064 1.00 0.00 N ATOM 0 H ASN A 24 -11.020 -0.164 7.939 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.770 1.997 6.476 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.603 2.196 9.486 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -12.883 2.738 8.419 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.832 -0.450 10.282 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.136 1.090 10.799 1.00 0.00 H new ATOM 325 N TRP A 25 -9.149 2.728 8.336 1.00 0.00 N ATOM 326 CA TRP A 25 -8.079 3.700 8.523 1.00 0.00 C ATOM 327 C TRP A 25 -7.312 3.924 7.224 1.00 0.00 C ATOM 328 O TRP A 25 -6.794 5.014 6.977 1.00 0.00 O ATOM 329 CB TRP A 25 -7.122 3.231 9.620 1.00 0.00 C ATOM 330 CG TRP A 25 -6.058 4.234 9.951 1.00 0.00 C ATOM 331 CD1 TRP A 25 -4.817 4.328 9.389 1.00 0.00 C ATOM 332 CD2 TRP A 25 -6.143 5.284 10.920 1.00 0.00 C ATOM 333 NE1 TRP A 25 -4.125 5.373 9.951 1.00 0.00 N ATOM 334 CE2 TRP A 25 -4.916 5.976 10.893 1.00 0.00 C ATOM 335 CE3 TRP A 25 -7.136 5.708 11.807 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -4.659 7.067 11.719 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -6.878 6.791 12.627 1.00 0.00 C ATOM 338 CH2 TRP A 25 -5.648 7.461 12.578 1.00 0.00 C ATOM 0 H TRP A 25 -9.052 1.881 8.895 1.00 0.00 H new ATOM 0 HA TRP A 25 -8.530 4.646 8.824 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -7.694 3.009 10.521 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -6.649 2.301 9.306 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -4.436 3.677 8.616 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.176 5.655 9.706 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.088 5.199 11.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -3.712 7.584 11.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -7.638 7.127 13.317 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.478 8.304 13.231 1.00 0.00 H new ATOM 349 N HIS A 26 -7.244 2.886 6.396 1.00 0.00 N ATOM 350 CA HIS A 26 -6.541 2.971 5.121 1.00 0.00 C ATOM 351 C HIS A 26 -7.448 3.546 4.038 1.00 0.00 C ATOM 352 O HIS A 26 -7.059 4.460 3.311 1.00 0.00 O ATOM 353 CB HIS A 26 -6.037 1.590 4.700 1.00 0.00 C ATOM 354 CG HIS A 26 -5.972 1.403 3.216 1.00 0.00 C ATOM 355 ND1 HIS A 26 -4.943 1.895 2.440 1.00 0.00 N ATOM 356 CD2 HIS A 26 -6.814 0.772 2.365 1.00 0.00 C ATOM 357 CE1 HIS A 26 -5.158 1.576 1.176 1.00 0.00 C ATOM 358 NE2 HIS A 26 -6.286 0.894 1.103 1.00 0.00 N ATOM 0 H HIS A 26 -7.667 1.977 6.585 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.688 3.638 5.248 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.045 1.430 5.122 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.691 0.829 5.126 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.142 2.422 2.787 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -7.731 0.266 2.629 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.519 1.830 0.343 1.00 0.00 H new ATOM 366 N GLN A 27 -8.658 3.004 3.936 1.00 0.00 N ATOM 367 CA GLN A 27 -9.619 3.464 2.940 1.00 0.00 C ATOM 368 C GLN A 27 -9.875 4.960 3.081 1.00 0.00 C ATOM 369 O GLN A 27 -9.829 5.702 2.099 1.00 0.00 O ATOM 370 CB GLN A 27 -10.934 2.694 3.077 1.00 0.00 C ATOM 371 CG GLN A 27 -10.935 1.358 2.352 1.00 0.00 C ATOM 372 CD GLN A 27 -12.162 0.525 2.665 1.00 0.00 C ATOM 373 OE1 GLN A 27 -13.062 0.969 3.378 1.00 0.00 O ATOM 374 NE2 GLN A 27 -12.205 -0.690 2.132 1.00 0.00 N ATOM 0 H GLN A 27 -8.996 2.247 4.530 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.198 3.278 1.952 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.138 2.524 4.134 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -11.747 3.308 2.690 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.883 1.532 1.277 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.041 0.799 2.628 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.437 -1.018 1.547 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.007 -1.296 2.308 1.00 0.00 H new ATOM 383 N ARG A 28 -10.144 5.397 4.306 1.00 0.00 N ATOM 384 CA ARG A 28 -10.410 6.806 4.574 1.00 0.00 C ATOM 385 C ARG A 28 -9.421 7.697 3.828 1.00 0.00 C ATOM 386 O ARG A 28 -9.764 8.798 3.397 1.00 0.00 O ATOM 387 CB ARG A 28 -10.330 7.085 6.076 1.00 0.00 C ATOM 388 CG ARG A 28 -8.992 6.713 6.695 1.00 0.00 C ATOM 389 CD ARG A 28 -8.938 7.083 8.169 1.00 0.00 C ATOM 390 NE ARG A 28 -9.992 6.427 8.937 1.00 0.00 N ATOM 391 CZ ARG A 28 -10.473 6.903 10.081 1.00 0.00 C ATOM 392 NH1 ARG A 28 -9.996 8.033 10.585 1.00 0.00 N ATOM 393 NH2 ARG A 28 -11.433 6.248 10.722 1.00 0.00 N ATOM 0 H ARG A 28 -10.184 4.796 5.129 1.00 0.00 H new ATOM 0 HA ARG A 28 -11.416 7.034 4.222 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -10.519 8.144 6.251 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.121 6.532 6.582 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.822 5.642 6.581 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.189 7.222 6.161 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.966 6.805 8.577 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.031 8.164 8.275 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.381 5.556 8.576 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.258 8.539 10.095 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.367 8.396 11.463 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.802 5.379 10.337 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.802 6.614 11.600 1.00 0.00 H new ATOM 407 N LYS A 29 -8.193 7.213 3.678 1.00 0.00 N ATOM 408 CA LYS A 29 -7.154 7.963 2.983 1.00 0.00 C ATOM 409 C LYS A 29 -7.551 8.229 1.535 1.00 0.00 C ATOM 410 O LYS A 29 -7.326 9.320 1.009 1.00 0.00 O ATOM 411 CB LYS A 29 -5.828 7.200 3.027 1.00 0.00 C ATOM 412 CG LYS A 29 -5.306 6.969 4.435 1.00 0.00 C ATOM 413 CD LYS A 29 -4.099 6.046 4.437 1.00 0.00 C ATOM 414 CE LYS A 29 -3.808 5.513 5.832 1.00 0.00 C ATOM 415 NZ LYS A 29 -3.262 6.570 6.727 1.00 0.00 N ATOM 0 H LYS A 29 -7.893 6.304 4.029 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.032 8.920 3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.956 6.237 2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.081 7.753 2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.036 7.924 4.885 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.096 6.538 5.051 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.276 5.212 3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.228 6.583 4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.723 5.108 6.264 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.096 4.690 5.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.346 6.264 7.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.261 6.735 6.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.798 7.451 6.591 1.00 0.00 H new ATOM 429 N HIS A 30 -8.145 7.227 0.895 1.00 0.00 N ATOM 430 CA HIS A 30 -8.576 7.354 -0.493 1.00 0.00 C ATOM 431 C HIS A 30 -9.488 8.563 -0.670 1.00 0.00 C ATOM 432 O HIS A 30 -9.307 9.361 -1.589 1.00 0.00 O ATOM 433 CB HIS A 30 -9.299 6.084 -0.943 1.00 0.00 C ATOM 434 CG HIS A 30 -8.396 4.897 -1.079 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.198 4.936 -1.760 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.522 3.631 -0.615 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.626 3.747 -1.711 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.409 2.936 -1.021 1.00 0.00 N ATOM 0 H HIS A 30 -8.339 6.318 1.315 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.690 7.496 -1.111 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.087 5.851 -0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -9.785 6.272 -1.900 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.344 3.241 -0.034 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.679 3.482 -2.159 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.218 1.954 -0.822 1.00 0.00 H new ATOM 521 N LEU A 37 -2.449 13.888 -3.846 1.00 0.00 N ATOM 522 CA LEU A 37 -1.420 13.050 -4.452 1.00 0.00 C ATOM 523 C LEU A 37 -0.674 13.809 -5.545 1.00 0.00 C ATOM 524 O LEU A 37 -1.232 14.104 -6.601 1.00 0.00 O ATOM 525 CB LEU A 37 -2.045 11.780 -5.033 1.00 0.00 C ATOM 526 CG LEU A 37 -3.135 11.121 -4.187 1.00 0.00 C ATOM 527 CD1 LEU A 37 -3.860 10.052 -4.989 1.00 0.00 C ATOM 528 CD2 LEU A 37 -2.540 10.528 -2.918 1.00 0.00 C ATOM 0 HA LEU A 37 -0.707 12.774 -3.675 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.466 12.020 -6.009 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.251 11.051 -5.199 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.859 11.885 -3.902 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.632 9.594 -4.371 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.320 10.505 -5.867 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.149 9.289 -5.305 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.330 10.063 -2.328 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.795 9.777 -3.182 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.068 11.318 -2.334 1.00 0.00 H new ATOM 540 N ARG A 38 0.592 14.120 -5.283 1.00 0.00 N ATOM 541 CA ARG A 38 1.415 14.843 -6.244 1.00 0.00 C ATOM 542 C ARG A 38 2.606 13.997 -6.685 1.00 0.00 C ATOM 543 O ARG A 38 3.183 14.226 -7.749 1.00 0.00 O ATOM 544 CB ARG A 38 1.907 16.159 -5.639 1.00 0.00 C ATOM 545 CG ARG A 38 2.632 15.987 -4.314 1.00 0.00 C ATOM 546 CD ARG A 38 1.685 16.151 -3.135 1.00 0.00 C ATOM 547 NE ARG A 38 2.336 16.793 -1.996 1.00 0.00 N ATOM 548 CZ ARG A 38 1.675 17.431 -1.036 1.00 0.00 C ATOM 549 NH1 ARG A 38 0.353 17.512 -1.078 1.00 0.00 N ATOM 550 NH2 ARG A 38 2.338 17.990 -0.032 1.00 0.00 N ATOM 0 H ARG A 38 1.069 13.882 -4.413 1.00 0.00 H new ATOM 0 HA ARG A 38 0.802 15.060 -7.118 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.575 16.648 -6.348 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.055 16.823 -5.494 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.094 15.001 -4.276 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.436 16.719 -4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.823 16.744 -3.442 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.308 15.174 -2.834 1.00 0.00 H new ATOM 0 HE ARG A 38 3.353 16.749 -1.934 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.160 17.084 -1.849 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.152 18.002 -0.340 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.356 17.930 0.003 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.830 18.480 0.705 1.00 0.00 H new ATOM 564 N PHE A 39 2.969 13.021 -5.861 1.00 0.00 N ATOM 565 CA PHE A 39 4.092 12.141 -6.165 1.00 0.00 C ATOM 566 C PHE A 39 3.603 10.803 -6.710 1.00 0.00 C ATOM 567 O PHE A 39 3.153 9.929 -5.969 1.00 0.00 O ATOM 568 CB PHE A 39 4.943 11.915 -4.913 1.00 0.00 C ATOM 569 CG PHE A 39 5.324 13.186 -4.209 1.00 0.00 C ATOM 570 CD1 PHE A 39 6.440 13.904 -4.605 1.00 0.00 C ATOM 571 CD2 PHE A 39 4.566 13.661 -3.151 1.00 0.00 C ATOM 572 CE1 PHE A 39 6.794 15.074 -3.960 1.00 0.00 C ATOM 573 CE2 PHE A 39 4.915 14.831 -2.502 1.00 0.00 C ATOM 574 CZ PHE A 39 6.030 15.537 -2.906 1.00 0.00 C ATOM 0 H PHE A 39 2.502 12.819 -4.977 1.00 0.00 H new ATOM 0 HA PHE A 39 4.702 12.622 -6.929 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.394 11.276 -4.221 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.850 11.378 -5.192 1.00 0.00 H new ATOM 0 HD1 PHE A 39 7.041 13.545 -5.428 1.00 0.00 H new ATOM 0 HD2 PHE A 39 3.693 13.112 -2.830 1.00 0.00 H new ATOM 0 HE1 PHE A 39 7.666 15.625 -4.279 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.315 15.192 -1.679 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.305 16.450 -2.399 1.00 0.00 H new ATOM 584 N PRO A 40 3.692 10.638 -8.038 1.00 0.00 N ATOM 585 CA PRO A 40 3.263 9.410 -8.714 1.00 0.00 C ATOM 586 C PRO A 40 4.180 8.230 -8.407 1.00 0.00 C ATOM 587 O PRO A 40 5.271 8.403 -7.864 1.00 0.00 O ATOM 588 CB PRO A 40 3.341 9.775 -10.198 1.00 0.00 C ATOM 589 CG PRO A 40 4.352 10.867 -10.267 1.00 0.00 C ATOM 590 CD PRO A 40 4.218 11.638 -8.983 1.00 0.00 C ATOM 0 HA PRO A 40 2.272 9.092 -8.391 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.642 8.918 -10.801 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.374 10.107 -10.575 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.358 10.461 -10.375 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.173 11.510 -11.129 1.00 0.00 H new ATOM 0 HD2 PRO A 40 5.177 12.038 -8.653 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.540 12.484 -9.091 1.00 0.00 H new ATOM 598 N CYS A 41 3.730 7.030 -8.759 1.00 0.00 N ATOM 599 CA CYS A 41 4.509 5.821 -8.522 1.00 0.00 C ATOM 600 C CYS A 41 5.171 5.339 -9.810 1.00 0.00 C ATOM 601 O CYS A 41 4.504 4.825 -10.707 1.00 0.00 O ATOM 602 CB CYS A 41 3.615 4.717 -7.952 1.00 0.00 C ATOM 603 SG CYS A 41 4.528 3.262 -7.345 1.00 0.00 S ATOM 0 H CYS A 41 2.829 6.869 -9.210 1.00 0.00 H new ATOM 0 HA CYS A 41 5.290 6.058 -7.799 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.024 5.129 -7.134 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.914 4.397 -8.723 1.00 0.00 H new ATOM 0 HG CYS A 41 5.181 3.578 -6.266 1.00 0.00 H new ATOM 608 N GLU A 42 6.487 5.510 -9.892 1.00 0.00 N ATOM 609 CA GLU A 42 7.239 5.093 -11.069 1.00 0.00 C ATOM 610 C GLU A 42 7.234 3.573 -11.208 1.00 0.00 C ATOM 611 O GLU A 42 7.802 3.023 -12.152 1.00 0.00 O ATOM 612 CB GLU A 42 8.679 5.604 -10.990 1.00 0.00 C ATOM 613 CG GLU A 42 9.521 4.891 -9.945 1.00 0.00 C ATOM 614 CD GLU A 42 11.006 5.137 -10.127 1.00 0.00 C ATOM 615 OE1 GLU A 42 11.422 5.438 -11.265 1.00 0.00 O ATOM 616 OE2 GLU A 42 11.752 5.028 -9.131 1.00 0.00 O ATOM 0 H GLU A 42 7.054 5.934 -9.158 1.00 0.00 H new ATOM 0 HA GLU A 42 6.757 5.523 -11.947 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.151 5.488 -11.966 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.665 6.671 -10.767 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.220 5.224 -8.952 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.325 3.820 -9.995 1.00 0.00 H new ATOM 623 N PHE A 43 6.589 2.901 -10.261 1.00 0.00 N ATOM 624 CA PHE A 43 6.511 1.444 -10.276 1.00 0.00 C ATOM 625 C PHE A 43 5.245 0.975 -10.987 1.00 0.00 C ATOM 626 O PHE A 43 5.301 0.155 -11.904 1.00 0.00 O ATOM 627 CB PHE A 43 6.540 0.896 -8.848 1.00 0.00 C ATOM 628 CG PHE A 43 7.920 0.546 -8.369 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.443 -0.718 -8.589 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.693 1.480 -7.699 1.00 0.00 C ATOM 631 CE1 PHE A 43 9.713 -1.045 -8.150 1.00 0.00 C ATOM 632 CE2 PHE A 43 9.964 1.159 -7.258 1.00 0.00 C ATOM 633 CZ PHE A 43 10.473 -0.105 -7.482 1.00 0.00 C ATOM 0 H PHE A 43 6.113 3.341 -9.474 1.00 0.00 H new ATOM 0 HA PHE A 43 7.375 1.064 -10.821 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.107 1.636 -8.175 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.909 0.008 -8.795 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.852 -1.457 -9.110 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.299 2.469 -7.519 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.110 -2.033 -8.329 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.558 1.896 -6.739 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.464 -0.358 -7.135 1.00 0.00 H new ATOM 643 N CYS A 44 4.102 1.500 -10.556 1.00 0.00 N ATOM 644 CA CYS A 44 2.821 1.135 -11.149 1.00 0.00 C ATOM 645 C CYS A 44 2.149 2.350 -11.781 1.00 0.00 C ATOM 646 O CYS A 44 1.500 2.243 -12.821 1.00 0.00 O ATOM 647 CB CYS A 44 1.902 0.523 -10.090 1.00 0.00 C ATOM 648 SG CYS A 44 1.559 1.622 -8.678 1.00 0.00 S ATOM 0 H CYS A 44 4.037 2.180 -9.798 1.00 0.00 H new ATOM 0 HA CYS A 44 3.006 0.397 -11.930 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.958 0.247 -10.559 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.355 -0.397 -9.719 1.00 0.00 H new ATOM 0 HG CYS A 44 2.669 2.161 -8.268 1.00 0.00 H new ATOM 653 N GLY A 45 2.310 3.507 -11.145 1.00 0.00 N ATOM 654 CA GLY A 45 1.714 4.726 -11.660 1.00 0.00 C ATOM 655 C GLY A 45 0.841 5.422 -10.634 1.00 0.00 C ATOM 656 O GLY A 45 0.352 6.527 -10.871 1.00 0.00 O ATOM 0 H GLY A 45 2.842 3.622 -10.283 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.503 5.405 -11.982 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.117 4.491 -12.541 1.00 0.00 H new ATOM 660 N LYS A 46 0.645 4.775 -9.490 1.00 0.00 N ATOM 661 CA LYS A 46 -0.175 5.338 -8.424 1.00 0.00 C ATOM 662 C LYS A 46 0.276 6.754 -8.081 1.00 0.00 C ATOM 663 O LYS A 46 1.212 7.281 -8.684 1.00 0.00 O ATOM 664 CB LYS A 46 -0.104 4.453 -7.177 1.00 0.00 C ATOM 665 CG LYS A 46 -1.091 3.299 -7.194 1.00 0.00 C ATOM 666 CD LYS A 46 -0.938 2.416 -5.967 1.00 0.00 C ATOM 667 CE LYS A 46 -1.791 2.915 -4.811 1.00 0.00 C ATOM 668 NZ LYS A 46 -1.303 2.404 -3.500 1.00 0.00 N ATOM 0 H LYS A 46 1.043 3.860 -9.277 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.206 5.379 -8.775 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.906 4.055 -7.081 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.290 5.066 -6.295 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.108 3.689 -7.238 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.939 2.703 -8.094 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.223 1.394 -6.216 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.109 2.391 -5.664 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.786 4.005 -4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.824 2.602 -4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.089 2.390 -2.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.931 1.440 -3.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -0.548 3.025 -3.145 1.00 0.00 H new ATOM 682 N ARG A 47 -0.393 7.365 -7.108 1.00 0.00 N ATOM 683 CA ARG A 47 -0.060 8.720 -6.685 1.00 0.00 C ATOM 684 C ARG A 47 -0.287 8.892 -5.186 1.00 0.00 C ATOM 685 O ARG A 47 -1.343 8.536 -4.662 1.00 0.00 O ATOM 686 CB ARG A 47 -0.898 9.739 -7.460 1.00 0.00 C ATOM 687 CG ARG A 47 -0.598 9.767 -8.949 1.00 0.00 C ATOM 688 CD ARG A 47 -1.519 10.728 -9.685 1.00 0.00 C ATOM 689 NE ARG A 47 -1.064 12.112 -9.579 1.00 0.00 N ATOM 690 CZ ARG A 47 -1.414 13.068 -10.432 1.00 0.00 C ATOM 691 NH1 ARG A 47 -2.220 12.792 -11.448 1.00 0.00 N ATOM 692 NH2 ARG A 47 -0.958 14.304 -10.269 1.00 0.00 N ATOM 0 H ARG A 47 -1.169 6.943 -6.598 1.00 0.00 H new ATOM 0 HA ARG A 47 0.995 8.892 -6.897 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.954 9.513 -7.315 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.724 10.731 -7.044 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.439 10.063 -9.107 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -0.710 8.765 -9.363 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.574 10.444 -10.736 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.527 10.646 -9.279 1.00 0.00 H new ATOM 0 HE ARG A 47 -0.443 12.358 -8.808 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.573 11.844 -11.576 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.487 13.528 -12.102 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -0.338 14.520 -9.488 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.227 15.038 -10.925 1.00 0.00 H new ATOM 706 N PHE A 48 0.711 9.441 -4.501 1.00 0.00 N ATOM 707 CA PHE A 48 0.621 9.660 -3.062 1.00 0.00 C ATOM 708 C PHE A 48 0.768 11.142 -2.727 1.00 0.00 C ATOM 709 O PHE A 48 1.361 11.904 -3.490 1.00 0.00 O ATOM 710 CB PHE A 48 1.696 8.851 -2.334 1.00 0.00 C ATOM 711 CG PHE A 48 1.578 7.369 -2.547 1.00 0.00 C ATOM 712 CD1 PHE A 48 1.720 6.825 -3.813 1.00 0.00 C ATOM 713 CD2 PHE A 48 1.327 6.521 -1.481 1.00 0.00 C ATOM 714 CE1 PHE A 48 1.611 5.461 -4.011 1.00 0.00 C ATOM 715 CE2 PHE A 48 1.217 5.156 -1.673 1.00 0.00 C ATOM 716 CZ PHE A 48 1.361 4.626 -2.940 1.00 0.00 C ATOM 0 H PHE A 48 1.591 9.742 -4.919 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.362 9.327 -2.729 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.679 9.181 -2.671 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.638 9.062 -1.266 1.00 0.00 H new ATOM 0 HD1 PHE A 48 1.918 7.473 -4.654 1.00 0.00 H new ATOM 0 HD2 PHE A 48 1.216 6.931 -0.488 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.721 5.049 -5.003 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.019 4.506 -0.834 1.00 0.00 H new ATOM 0 HZ PHE A 48 1.278 3.560 -3.093 1.00 0.00 H new ATOM 726 N GLU A 49 0.224 11.540 -1.582 1.00 0.00 N ATOM 727 CA GLU A 49 0.294 12.930 -1.146 1.00 0.00 C ATOM 728 C GLU A 49 1.731 13.325 -0.815 1.00 0.00 C ATOM 729 O GLU A 49 2.074 14.507 -0.798 1.00 0.00 O ATOM 730 CB GLU A 49 -0.601 13.151 0.075 1.00 0.00 C ATOM 731 CG GLU A 49 -0.465 12.070 1.134 1.00 0.00 C ATOM 732 CD GLU A 49 -0.706 12.594 2.536 1.00 0.00 C ATOM 733 OE1 GLU A 49 -0.461 13.796 2.770 1.00 0.00 O ATOM 734 OE2 GLU A 49 -1.140 11.802 3.399 1.00 0.00 O ATOM 0 H GLU A 49 -0.270 10.920 -0.940 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.058 13.558 -1.964 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.361 14.116 0.521 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.640 13.200 -0.251 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.173 11.269 0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.533 11.636 1.079 1.00 0.00 H new ATOM 741 N LYS A 50 2.567 12.326 -0.551 1.00 0.00 N ATOM 742 CA LYS A 50 3.966 12.566 -0.221 1.00 0.00 C ATOM 743 C LYS A 50 4.843 11.411 -0.694 1.00 0.00 C ATOM 744 O LYS A 50 4.367 10.305 -0.953 1.00 0.00 O ATOM 745 CB LYS A 50 4.129 12.760 1.288 1.00 0.00 C ATOM 746 CG LYS A 50 3.123 11.978 2.114 1.00 0.00 C ATOM 747 CD LYS A 50 3.555 11.874 3.567 1.00 0.00 C ATOM 748 CE LYS A 50 3.425 13.208 4.285 1.00 0.00 C ATOM 749 NZ LYS A 50 4.571 14.112 3.986 1.00 0.00 N ATOM 0 H LYS A 50 2.299 11.342 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 50 4.284 13.474 -0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.136 12.460 1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.033 13.820 1.522 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.149 12.463 2.057 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.006 10.978 1.696 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.947 11.125 4.075 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.589 11.532 3.617 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.494 13.691 3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.367 13.038 5.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.939 14.512 4.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.323 13.573 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.252 14.883 3.365 1.00 0.00 H new ATOM 763 N PRO A 51 6.154 11.670 -0.807 1.00 0.00 N ATOM 764 CA PRO A 51 7.124 10.663 -1.247 1.00 0.00 C ATOM 765 C PRO A 51 7.331 9.565 -0.209 1.00 0.00 C ATOM 766 O PRO A 51 7.397 8.383 -0.547 1.00 0.00 O ATOM 767 CB PRO A 51 8.411 11.470 -1.436 1.00 0.00 C ATOM 768 CG PRO A 51 8.259 12.644 -0.532 1.00 0.00 C ATOM 769 CD PRO A 51 6.790 12.965 -0.515 1.00 0.00 C ATOM 0 HA PRO A 51 6.794 10.144 -2.147 1.00 0.00 H new ATOM 0 HB2 PRO A 51 9.290 10.880 -1.175 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.534 11.782 -2.473 1.00 0.00 H new ATOM 0 HG2 PRO A 51 8.620 12.414 0.470 1.00 0.00 H new ATOM 0 HG3 PRO A 51 8.840 13.493 -0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.476 13.358 0.452 1.00 0.00 H new ATOM 0 HD3 PRO A 51 6.534 13.716 -1.263 1.00 0.00 H new ATOM 777 N ASP A 52 7.433 9.964 1.054 1.00 0.00 N ATOM 778 CA ASP A 52 7.632 9.013 2.142 1.00 0.00 C ATOM 779 C ASP A 52 6.686 7.824 2.004 1.00 0.00 C ATOM 780 O ASP A 52 7.052 6.688 2.306 1.00 0.00 O ATOM 781 CB ASP A 52 7.415 9.698 3.492 1.00 0.00 C ATOM 782 CG ASP A 52 8.634 10.475 3.949 1.00 0.00 C ATOM 783 OD1 ASP A 52 9.417 10.915 3.082 1.00 0.00 O ATOM 784 OD2 ASP A 52 8.805 10.643 5.175 1.00 0.00 O ATOM 0 H ASP A 52 7.381 10.939 1.350 1.00 0.00 H new ATOM 0 HA ASP A 52 8.657 8.647 2.089 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.563 10.374 3.421 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.164 8.947 4.241 1.00 0.00 H new ATOM 789 N SER A 53 5.467 8.094 1.546 1.00 0.00 N ATOM 790 CA SER A 53 4.467 7.047 1.372 1.00 0.00 C ATOM 791 C SER A 53 4.699 6.284 0.071 1.00 0.00 C ATOM 792 O SER A 53 4.368 5.104 -0.037 1.00 0.00 O ATOM 793 CB SER A 53 3.061 7.649 1.380 1.00 0.00 C ATOM 794 OG SER A 53 2.723 8.139 2.666 1.00 0.00 O ATOM 0 H SER A 53 5.149 9.028 1.289 1.00 0.00 H new ATOM 0 HA SER A 53 4.560 6.348 2.204 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.005 8.459 0.653 1.00 0.00 H new ATOM 0 HB3 SER A 53 2.337 6.894 1.073 1.00 0.00 H new ATOM 0 HG SER A 53 1.820 8.520 2.644 1.00 0.00 H new ATOM 800 N VAL A 54 5.271 6.969 -0.914 1.00 0.00 N ATOM 801 CA VAL A 54 5.549 6.357 -2.209 1.00 0.00 C ATOM 802 C VAL A 54 6.685 5.345 -2.106 1.00 0.00 C ATOM 803 O VAL A 54 6.701 4.341 -2.816 1.00 0.00 O ATOM 804 CB VAL A 54 5.915 7.418 -3.263 1.00 0.00 C ATOM 805 CG1 VAL A 54 6.930 6.862 -4.251 1.00 0.00 C ATOM 806 CG2 VAL A 54 4.668 7.904 -3.985 1.00 0.00 C ATOM 0 H VAL A 54 5.551 7.947 -0.841 1.00 0.00 H new ATOM 0 HA VAL A 54 4.638 5.845 -2.520 1.00 0.00 H new ATOM 0 HB VAL A 54 6.367 8.269 -2.754 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.176 7.626 -4.988 1.00 0.00 H new ATOM 0 HG12 VAL A 54 7.834 6.568 -3.717 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.508 5.993 -4.756 1.00 0.00 H new ATOM 0 HG21 VAL A 54 4.946 8.653 -4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.185 7.063 -4.482 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.979 8.344 -3.264 1.00 0.00 H new ATOM 816 N ALA A 55 7.633 5.617 -1.215 1.00 0.00 N ATOM 817 CA ALA A 55 8.772 4.729 -1.017 1.00 0.00 C ATOM 818 C ALA A 55 8.361 3.470 -0.262 1.00 0.00 C ATOM 819 O ALA A 55 8.813 2.370 -0.579 1.00 0.00 O ATOM 820 CB ALA A 55 9.883 5.454 -0.272 1.00 0.00 C ATOM 0 H ALA A 55 7.635 6.445 -0.619 1.00 0.00 H new ATOM 0 HA ALA A 55 9.142 4.429 -1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 55 10.727 4.779 -0.131 1.00 0.00 H new ATOM 0 HB2 ALA A 55 10.204 6.320 -0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.515 5.783 0.700 1.00 0.00 H new ATOM 826 N ALA A 56 7.501 3.638 0.737 1.00 0.00 N ATOM 827 CA ALA A 56 7.029 2.514 1.536 1.00 0.00 C ATOM 828 C ALA A 56 6.090 1.623 0.729 1.00 0.00 C ATOM 829 O ALA A 56 6.131 0.398 0.843 1.00 0.00 O ATOM 830 CB ALA A 56 6.333 3.016 2.793 1.00 0.00 C ATOM 0 H ALA A 56 7.117 4.542 1.012 1.00 0.00 H new ATOM 0 HA ALA A 56 7.894 1.917 1.826 1.00 0.00 H new ATOM 0 HB1 ALA A 56 5.985 2.166 3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.033 3.605 3.386 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.482 3.637 2.514 1.00 0.00 H new ATOM 836 N HIS A 57 5.245 2.247 -0.086 1.00 0.00 N ATOM 837 CA HIS A 57 4.296 1.510 -0.912 1.00 0.00 C ATOM 838 C HIS A 57 5.020 0.527 -1.827 1.00 0.00 C ATOM 839 O HIS A 57 4.501 -0.545 -2.138 1.00 0.00 O ATOM 840 CB HIS A 57 3.456 2.477 -1.747 1.00 0.00 C ATOM 841 CG HIS A 57 2.988 1.896 -3.046 1.00 0.00 C ATOM 842 ND1 HIS A 57 2.118 0.829 -3.123 1.00 0.00 N ATOM 843 CD2 HIS A 57 3.272 2.241 -4.323 1.00 0.00 C ATOM 844 CE1 HIS A 57 1.889 0.541 -4.392 1.00 0.00 C ATOM 845 NE2 HIS A 57 2.577 1.384 -5.141 1.00 0.00 N ATOM 0 H HIS A 57 5.198 3.260 -0.192 1.00 0.00 H new ATOM 0 HA HIS A 57 3.638 0.946 -0.250 1.00 0.00 H new ATOM 0 HB2 HIS A 57 2.589 2.788 -1.164 1.00 0.00 H new ATOM 0 HB3 HIS A 57 4.043 3.373 -1.950 1.00 0.00 H new ATOM 0 HD2 HIS A 57 3.924 3.041 -4.640 1.00 0.00 H new ATOM 0 HE1 HIS A 57 1.248 -0.249 -4.755 1.00 0.00 H new ATOM 0 HE2 HIS A 57 2.590 1.396 -6.161 1.00 0.00 H new ATOM 853 N ARG A 58 6.222 0.899 -2.254 1.00 0.00 N ATOM 854 CA ARG A 58 7.017 0.051 -3.134 1.00 0.00 C ATOM 855 C ARG A 58 7.596 -1.135 -2.370 1.00 0.00 C ATOM 856 O ARG A 58 7.970 -2.147 -2.963 1.00 0.00 O ATOM 857 CB ARG A 58 8.147 0.860 -3.773 1.00 0.00 C ATOM 858 CG ARG A 58 7.659 1.981 -4.676 1.00 0.00 C ATOM 859 CD ARG A 58 8.651 3.133 -4.721 1.00 0.00 C ATOM 860 NE ARG A 58 8.139 4.268 -5.484 1.00 0.00 N ATOM 861 CZ ARG A 58 8.917 5.171 -6.070 1.00 0.00 C ATOM 862 NH1 ARG A 58 10.236 5.072 -5.982 1.00 0.00 N ATOM 863 NH2 ARG A 58 8.375 6.176 -6.747 1.00 0.00 N ATOM 0 H ARG A 58 6.667 1.782 -2.005 1.00 0.00 H new ATOM 0 HA ARG A 58 6.362 -0.329 -3.918 1.00 0.00 H new ATOM 0 HB2 ARG A 58 8.769 1.285 -2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 58 8.781 0.188 -4.352 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.502 1.596 -5.683 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.695 2.343 -4.319 1.00 0.00 H new ATOM 0 HD2 ARG A 58 8.880 3.454 -3.705 1.00 0.00 H new ATOM 0 HD3 ARG A 58 9.585 2.790 -5.165 1.00 0.00 H new ATOM 0 HE ARG A 58 7.128 4.373 -5.572 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.656 4.301 -5.463 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.831 5.767 -6.433 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.361 6.255 -6.817 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.973 6.869 -7.197 1.00 0.00 H new ATOM 877 N SER A 59 7.667 -1.003 -1.049 1.00 0.00 N ATOM 878 CA SER A 59 8.204 -2.063 -0.203 1.00 0.00 C ATOM 879 C SER A 59 7.089 -2.977 0.297 1.00 0.00 C ATOM 880 O SER A 59 7.346 -3.991 0.946 1.00 0.00 O ATOM 881 CB SER A 59 8.958 -1.462 0.985 1.00 0.00 C ATOM 882 OG SER A 59 9.846 -2.407 1.556 1.00 0.00 O ATOM 0 H SER A 59 7.360 -0.173 -0.542 1.00 0.00 H new ATOM 0 HA SER A 59 8.895 -2.657 -0.801 1.00 0.00 H new ATOM 0 HB2 SER A 59 9.516 -0.584 0.659 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.246 -1.125 1.739 1.00 0.00 H new ATOM 0 HG SER A 59 9.435 -3.296 1.534 1.00 0.00 H new ATOM 888 N LYS A 60 5.850 -2.610 -0.010 1.00 0.00 N ATOM 889 CA LYS A 60 4.694 -3.395 0.405 1.00 0.00 C ATOM 890 C LYS A 60 3.924 -3.913 -0.806 1.00 0.00 C ATOM 891 O LYS A 60 3.381 -5.017 -0.782 1.00 0.00 O ATOM 892 CB LYS A 60 3.770 -2.554 1.288 1.00 0.00 C ATOM 893 CG LYS A 60 2.810 -1.678 0.503 1.00 0.00 C ATOM 894 CD LYS A 60 2.127 -0.656 1.397 1.00 0.00 C ATOM 895 CE LYS A 60 0.694 -0.398 0.957 1.00 0.00 C ATOM 896 NZ LYS A 60 0.636 0.317 -0.348 1.00 0.00 N ATOM 0 H LYS A 60 5.620 -1.773 -0.545 1.00 0.00 H new ATOM 0 HA LYS A 60 5.054 -4.250 0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.197 -3.218 1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 60 4.377 -1.923 1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 60 3.352 -1.164 -0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 60 2.057 -2.302 0.022 1.00 0.00 H new ATOM 0 HD2 LYS A 60 2.134 -1.011 2.428 1.00 0.00 H new ATOM 0 HD3 LYS A 60 2.688 0.278 1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 60 0.163 -1.346 0.876 1.00 0.00 H new ATOM 0 HE3 LYS A 60 0.181 0.191 1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.135 -0.076 -0.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.463 1.329 -0.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 1.539 0.198 -0.849 1.00 0.00 H new ATOM 910 N SER A 61 3.883 -3.109 -1.863 1.00 0.00 N ATOM 911 CA SER A 61 3.178 -3.485 -3.083 1.00 0.00 C ATOM 912 C SER A 61 4.162 -3.868 -4.183 1.00 0.00 C ATOM 913 O SER A 61 3.844 -4.663 -5.068 1.00 0.00 O ATOM 914 CB SER A 61 2.287 -2.335 -3.557 1.00 0.00 C ATOM 915 OG SER A 61 1.041 -2.343 -2.882 1.00 0.00 O ATOM 0 H SER A 61 4.330 -2.193 -1.900 1.00 0.00 H new ATOM 0 HA SER A 61 2.554 -4.351 -2.861 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.792 -1.385 -3.384 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.123 -2.417 -4.631 1.00 0.00 H new ATOM 0 HG SER A 61 0.491 -1.598 -3.202 1.00 0.00 H new ATOM 921 N HIS A 62 5.361 -3.296 -4.122 1.00 0.00 N ATOM 922 CA HIS A 62 6.394 -3.578 -5.112 1.00 0.00 C ATOM 923 C HIS A 62 7.614 -4.218 -4.458 1.00 0.00 C ATOM 924 O HIS A 62 8.747 -4.064 -4.916 1.00 0.00 O ATOM 925 CB HIS A 62 6.803 -2.292 -5.833 1.00 0.00 C ATOM 926 CG HIS A 62 5.703 -1.688 -6.651 1.00 0.00 C ATOM 927 ND1 HIS A 62 5.186 -2.290 -7.779 1.00 0.00 N ATOM 928 CD2 HIS A 62 5.019 -0.530 -6.497 1.00 0.00 C ATOM 929 CE1 HIS A 62 4.234 -1.527 -8.285 1.00 0.00 C ATOM 930 NE2 HIS A 62 4.112 -0.453 -7.526 1.00 0.00 N ATOM 0 H HIS A 62 5.641 -2.635 -3.397 1.00 0.00 H new ATOM 0 HA HIS A 62 5.984 -4.279 -5.839 1.00 0.00 H new ATOM 0 HB2 HIS A 62 7.139 -1.563 -5.096 1.00 0.00 H new ATOM 0 HB3 HIS A 62 7.653 -2.504 -6.482 1.00 0.00 H new ATOM 0 HD2 HIS A 62 5.160 0.198 -5.712 1.00 0.00 H new ATOM 0 HE1 HIS A 62 3.654 -1.744 -9.169 1.00 0.00 H new ATOM 0 HE2 HIS A 62 3.452 0.309 -7.679 1.00 0.00 H new ATOM 938 N PRO A 63 7.381 -4.953 -3.361 1.00 0.00 N ATOM 939 CA PRO A 63 8.449 -5.631 -2.620 1.00 0.00 C ATOM 940 C PRO A 63 9.040 -6.802 -3.398 1.00 0.00 C ATOM 941 O PRO A 63 10.090 -7.332 -3.036 1.00 0.00 O ATOM 942 CB PRO A 63 7.742 -6.131 -1.357 1.00 0.00 C ATOM 943 CG PRO A 63 6.312 -6.266 -1.751 1.00 0.00 C ATOM 944 CD PRO A 63 6.056 -5.180 -2.759 1.00 0.00 C ATOM 0 HA PRO A 63 9.291 -4.968 -2.420 1.00 0.00 H new ATOM 0 HB2 PRO A 63 8.153 -7.084 -1.025 1.00 0.00 H new ATOM 0 HB3 PRO A 63 7.861 -5.428 -0.532 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.116 -7.249 -2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.657 -6.158 -0.886 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.323 -5.489 -3.505 1.00 0.00 H new ATOM 0 HD3 PRO A 63 5.669 -4.277 -2.287 1.00 0.00 H new ATOM 952 N ALA A 64 8.360 -7.200 -4.468 1.00 0.00 N ATOM 953 CA ALA A 64 8.821 -8.306 -5.298 1.00 0.00 C ATOM 954 C ALA A 64 9.654 -7.802 -6.471 1.00 0.00 C ATOM 955 O ALA A 64 10.345 -8.577 -7.133 1.00 0.00 O ATOM 956 CB ALA A 64 7.636 -9.118 -5.799 1.00 0.00 C ATOM 0 H ALA A 64 7.488 -6.773 -4.780 1.00 0.00 H new ATOM 0 HA ALA A 64 9.455 -8.948 -4.686 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.994 -9.941 -6.418 1.00 0.00 H new ATOM 0 HB2 ALA A 64 7.083 -9.517 -4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 64 6.981 -8.478 -6.390 1.00 0.00 H new