USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=14 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= -2.18! USER MOD Set 1.2: A 44 CYS SG : rot -43:sc= 0.536 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -7.26! C(o=-13!,f=-13!) USER MOD Set 1.4: A 61 SER OG : rot 140:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.56! C(o=-13!,f=-15!) USER MOD Set 2.1: A 10 CYS SG : rot 130:sc= -0.694 USER MOD Set 2.2: A 13 CYS SG : rot -34:sc= -0.893 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -0.908 K(o=-10,f=-11) USER MOD Set 2.4: A 30 HIS : no HD1:sc= -7.66! C(o=-10!,f=-9.9!) USER MOD Single : A 9 GLN : amide:sc= -4.79! C(o=-4.8!,f=-6.3!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 120:sc= -3.05 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0408) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 27 GLN : amide:sc= -0.0983 K(o=-0.098,f=-2.1!) USER MOD Single : A 29 LYS NZ :NH3+ -122:sc=-0.00635 (180deg=-0.797) USER MOD Single : A 46 LYS NZ :NH3+ -154:sc= 0.188 (180deg=0.00263) USER MOD Single : A 50 LYS NZ :NH3+ -125:sc= 1.22 (180deg=-0.786) USER MOD Single : A 53 SER OG : rot 180:sc= -0.0191 USER MOD Single : A 59 SER OG : rot -39:sc= 0.31 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -10.100 -11.826 9.338 1.00 0.00 N ATOM 60 CA GLY A 7 -10.072 -10.376 9.398 1.00 0.00 C ATOM 61 C GLY A 7 -9.885 -9.743 8.034 1.00 0.00 C ATOM 62 O GLY A 7 -9.150 -10.265 7.194 1.00 0.00 O ATOM 0 HA2 GLY A 7 -11.002 -10.016 9.838 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.264 -10.058 10.057 1.00 0.00 H new ATOM 66 N LEU A 8 -10.551 -8.616 7.811 1.00 0.00 N ATOM 67 CA LEU A 8 -10.457 -7.910 6.537 1.00 0.00 C ATOM 68 C LEU A 8 -9.162 -7.107 6.455 1.00 0.00 C ATOM 69 O LEU A 8 -8.725 -6.514 7.440 1.00 0.00 O ATOM 70 CB LEU A 8 -11.659 -6.982 6.356 1.00 0.00 C ATOM 71 CG LEU A 8 -13.034 -7.613 6.576 1.00 0.00 C ATOM 72 CD1 LEU A 8 -14.028 -6.570 7.061 1.00 0.00 C ATOM 73 CD2 LEU A 8 -13.530 -8.271 5.297 1.00 0.00 C ATOM 0 H LEU A 8 -11.162 -8.171 8.495 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.455 -8.651 5.737 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.552 -6.144 7.044 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.627 -6.572 5.347 1.00 0.00 H new ATOM 0 HG LEU A 8 -12.941 -8.381 7.343 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -15.001 -7.037 7.212 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.679 -6.145 8.002 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.117 -5.779 6.317 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -14.510 -8.715 5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.607 -7.522 4.509 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.829 -9.048 4.992 1.00 0.00 H new ATOM 85 N GLN A 9 -8.556 -7.092 5.272 1.00 0.00 N ATOM 86 CA GLN A 9 -7.313 -6.360 5.061 1.00 0.00 C ATOM 87 C GLN A 9 -7.470 -5.330 3.947 1.00 0.00 C ATOM 88 O GLN A 9 -7.802 -5.674 2.811 1.00 0.00 O ATOM 89 CB GLN A 9 -6.178 -7.328 4.720 1.00 0.00 C ATOM 90 CG GLN A 9 -4.806 -6.674 4.699 1.00 0.00 C ATOM 91 CD GLN A 9 -4.118 -6.717 6.048 1.00 0.00 C ATOM 92 OE1 GLN A 9 -4.166 -7.727 6.751 1.00 0.00 O ATOM 93 NE2 GLN A 9 -3.471 -5.618 6.418 1.00 0.00 N ATOM 0 H GLN A 9 -8.905 -7.578 4.446 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.069 -5.835 5.985 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.173 -8.140 5.447 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.373 -7.775 3.745 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.180 -7.175 3.960 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.907 -5.637 4.380 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.457 -4.803 5.804 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.988 -5.588 7.316 1.00 0.00 H new ATOM 102 N CYS A 10 -7.230 -4.066 4.278 1.00 0.00 N ATOM 103 CA CYS A 10 -7.345 -2.985 3.307 1.00 0.00 C ATOM 104 C CYS A 10 -6.226 -3.062 2.272 1.00 0.00 C ATOM 105 O CYS A 10 -5.119 -3.505 2.573 1.00 0.00 O ATOM 106 CB CYS A 10 -7.307 -1.629 4.015 1.00 0.00 C ATOM 107 SG CYS A 10 -6.924 -0.227 2.916 1.00 0.00 S ATOM 0 H CYS A 10 -6.954 -3.765 5.213 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.300 -3.092 2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.272 -1.452 4.490 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.563 -1.667 4.811 1.00 0.00 H new ATOM 0 HG CYS A 10 -7.802 0.715 3.092 1.00 0.00 H new ATOM 112 N GLU A 11 -6.526 -2.628 1.051 1.00 0.00 N ATOM 113 CA GLU A 11 -5.545 -2.649 -0.028 1.00 0.00 C ATOM 114 C GLU A 11 -4.897 -1.278 -0.200 1.00 0.00 C ATOM 115 O GLU A 11 -3.734 -1.175 -0.592 1.00 0.00 O ATOM 116 CB GLU A 11 -6.206 -3.082 -1.338 1.00 0.00 C ATOM 117 CG GLU A 11 -7.138 -2.035 -1.925 1.00 0.00 C ATOM 118 CD GLU A 11 -7.891 -2.539 -3.140 1.00 0.00 C ATOM 119 OE1 GLU A 11 -8.019 -3.773 -3.288 1.00 0.00 O ATOM 120 OE2 GLU A 11 -8.351 -1.702 -3.944 1.00 0.00 O ATOM 0 H GLU A 11 -7.439 -2.258 0.785 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.769 -3.368 0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.430 -3.315 -2.067 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.767 -4.000 -1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.852 -1.722 -1.164 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.560 -1.153 -2.201 1.00 0.00 H new ATOM 127 N ILE A 12 -5.658 -0.229 0.094 1.00 0.00 N ATOM 128 CA ILE A 12 -5.158 1.134 -0.028 1.00 0.00 C ATOM 129 C ILE A 12 -3.887 1.329 0.791 1.00 0.00 C ATOM 130 O ILE A 12 -2.796 1.476 0.240 1.00 0.00 O ATOM 131 CB ILE A 12 -6.211 2.163 0.425 1.00 0.00 C ATOM 132 CG1 ILE A 12 -7.533 1.930 -0.310 1.00 0.00 C ATOM 133 CG2 ILE A 12 -5.707 3.578 0.185 1.00 0.00 C ATOM 134 CD1 ILE A 12 -7.401 1.964 -1.816 1.00 0.00 C ATOM 0 H ILE A 12 -6.623 -0.297 0.418 1.00 0.00 H new ATOM 0 HA ILE A 12 -4.935 1.295 -1.083 1.00 0.00 H new ATOM 0 HB ILE A 12 -6.384 2.037 1.494 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.940 0.964 -0.011 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.251 2.689 0.001 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.462 4.293 0.510 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.789 3.738 0.750 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.508 3.718 -0.878 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.376 1.791 -2.271 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.023 2.938 -2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.708 1.187 -2.138 1.00 0.00 H new ATOM 146 N CYS A 13 -4.035 1.329 2.112 1.00 0.00 N ATOM 147 CA CYS A 13 -2.900 1.504 3.009 1.00 0.00 C ATOM 148 C CYS A 13 -2.408 0.158 3.534 1.00 0.00 C ATOM 149 O CYS A 13 -1.206 -0.090 3.605 1.00 0.00 O ATOM 150 CB CYS A 13 -3.284 2.411 4.180 1.00 0.00 C ATOM 151 SG CYS A 13 -4.593 1.731 5.249 1.00 0.00 S ATOM 0 H CYS A 13 -4.931 1.210 2.585 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.092 1.971 2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.397 2.600 4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.613 3.373 3.788 1.00 0.00 H new ATOM 0 HG CYS A 13 -5.432 1.049 4.527 1.00 0.00 H new ATOM 156 N GLY A 14 -3.349 -0.707 3.900 1.00 0.00 N ATOM 157 CA GLY A 14 -2.992 -2.017 4.414 1.00 0.00 C ATOM 158 C GLY A 14 -3.507 -2.248 5.820 1.00 0.00 C ATOM 159 O GLY A 14 -2.952 -3.055 6.568 1.00 0.00 O ATOM 0 H GLY A 14 -4.351 -0.524 3.850 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.393 -2.785 3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.907 -2.124 4.406 1.00 0.00 H new ATOM 163 N PHE A 15 -4.570 -1.539 6.184 1.00 0.00 N ATOM 164 CA PHE A 15 -5.158 -1.668 7.512 1.00 0.00 C ATOM 165 C PHE A 15 -5.869 -3.010 7.663 1.00 0.00 C ATOM 166 O PHE A 15 -5.957 -3.790 6.715 1.00 0.00 O ATOM 167 CB PHE A 15 -6.142 -0.526 7.771 1.00 0.00 C ATOM 168 CG PHE A 15 -6.500 -0.360 9.221 1.00 0.00 C ATOM 169 CD1 PHE A 15 -5.557 0.082 10.135 1.00 0.00 C ATOM 170 CD2 PHE A 15 -7.779 -0.647 9.669 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.884 0.236 11.469 1.00 0.00 C ATOM 172 CE2 PHE A 15 -8.111 -0.495 11.002 1.00 0.00 C ATOM 173 CZ PHE A 15 -7.162 -0.054 11.903 1.00 0.00 C ATOM 0 H PHE A 15 -5.042 -0.869 5.577 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.353 -1.618 8.245 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.711 0.405 7.403 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -7.052 -0.704 7.198 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.555 0.309 9.801 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.525 -0.993 8.969 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.140 0.583 12.171 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.112 -0.721 11.339 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.419 0.064 12.945 1.00 0.00 H new ATOM 183 N THR A 16 -6.374 -3.274 8.865 1.00 0.00 N ATOM 184 CA THR A 16 -7.075 -4.521 9.142 1.00 0.00 C ATOM 185 C THR A 16 -8.294 -4.281 10.025 1.00 0.00 C ATOM 186 O THR A 16 -8.217 -3.570 11.028 1.00 0.00 O ATOM 187 CB THR A 16 -6.151 -5.544 9.830 1.00 0.00 C ATOM 188 OG1 THR A 16 -5.182 -4.864 10.636 1.00 0.00 O ATOM 189 CG2 THR A 16 -5.442 -6.411 8.800 1.00 0.00 C ATOM 0 H THR A 16 -6.310 -2.640 9.662 1.00 0.00 H new ATOM 0 HA THR A 16 -7.398 -4.922 8.181 1.00 0.00 H new ATOM 0 HB THR A 16 -6.764 -6.186 10.463 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.600 -5.521 11.071 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.795 -7.126 9.309 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.181 -6.949 8.207 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.841 -5.780 8.145 1.00 0.00 H new ATOM 197 N CYS A 17 -9.419 -4.879 9.648 1.00 0.00 N ATOM 198 CA CYS A 17 -10.656 -4.731 10.406 1.00 0.00 C ATOM 199 C CYS A 17 -11.505 -5.994 10.315 1.00 0.00 C ATOM 200 O CYS A 17 -11.636 -6.591 9.246 1.00 0.00 O ATOM 201 CB CYS A 17 -11.451 -3.529 9.893 1.00 0.00 C ATOM 202 SG CYS A 17 -12.461 -2.719 11.156 1.00 0.00 S ATOM 0 H CYS A 17 -9.500 -5.471 8.821 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.395 -4.566 11.451 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -10.757 -2.800 9.475 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.099 -3.856 9.079 1.00 0.00 H new ATOM 0 HG CYS A 17 -12.086 -1.481 11.284 1.00 0.00 H new ATOM 208 N ARG A 18 -12.078 -6.398 11.444 1.00 0.00 N ATOM 209 CA ARG A 18 -12.912 -7.593 11.492 1.00 0.00 C ATOM 210 C ARG A 18 -14.231 -7.366 10.759 1.00 0.00 C ATOM 211 O ARG A 18 -14.583 -8.116 9.849 1.00 0.00 O ATOM 212 CB ARG A 18 -13.185 -7.992 12.944 1.00 0.00 C ATOM 213 CG ARG A 18 -12.155 -8.952 13.516 1.00 0.00 C ATOM 214 CD ARG A 18 -12.459 -10.391 13.129 1.00 0.00 C ATOM 215 NE ARG A 18 -13.447 -10.999 14.016 1.00 0.00 N ATOM 216 CZ ARG A 18 -13.204 -11.305 15.286 1.00 0.00 C ATOM 217 NH1 ARG A 18 -12.013 -11.061 15.814 1.00 0.00 N ATOM 218 NH2 ARG A 18 -14.155 -11.857 16.030 1.00 0.00 N ATOM 0 H ARG A 18 -11.980 -5.916 12.337 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.375 -8.401 10.995 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.213 -7.093 13.560 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.171 -8.452 13.006 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.163 -8.679 13.156 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.136 -8.862 14.602 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.826 -10.421 12.103 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.539 -10.976 13.156 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.374 -11.200 13.640 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.280 -10.637 15.245 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.829 -11.297 16.789 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.073 -12.046 15.627 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.968 -12.092 17.005 1.00 0.00 H new ATOM 232 N GLN A 19 -14.955 -6.327 11.163 1.00 0.00 N ATOM 233 CA GLN A 19 -16.235 -6.003 10.545 1.00 0.00 C ATOM 234 C GLN A 19 -16.035 -5.162 9.288 1.00 0.00 C ATOM 235 O GLN A 19 -15.053 -4.430 9.167 1.00 0.00 O ATOM 236 CB GLN A 19 -17.128 -5.255 11.536 1.00 0.00 C ATOM 237 CG GLN A 19 -17.568 -6.102 12.719 1.00 0.00 C ATOM 238 CD GLN A 19 -18.907 -5.670 13.282 1.00 0.00 C ATOM 239 OE1 GLN A 19 -19.960 -6.000 12.734 1.00 0.00 O ATOM 240 NE2 GLN A 19 -18.875 -4.926 14.382 1.00 0.00 N ATOM 0 H GLN A 19 -14.677 -5.696 11.915 1.00 0.00 H new ATOM 0 HA GLN A 19 -16.720 -6.937 10.262 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -16.593 -4.380 11.905 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -18.012 -4.891 11.012 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -17.628 -7.146 12.411 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -16.813 -6.044 13.503 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -17.980 -4.676 14.803 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -19.745 -4.605 14.806 1.00 0.00 H new ATOM 249 N LYS A 20 -16.973 -5.273 8.353 1.00 0.00 N ATOM 250 CA LYS A 20 -16.902 -4.523 7.105 1.00 0.00 C ATOM 251 C LYS A 20 -17.259 -3.057 7.329 1.00 0.00 C ATOM 252 O LYS A 20 -16.521 -2.160 6.924 1.00 0.00 O ATOM 253 CB LYS A 20 -17.843 -5.135 6.064 1.00 0.00 C ATOM 254 CG LYS A 20 -17.510 -4.739 4.636 1.00 0.00 C ATOM 255 CD LYS A 20 -16.491 -5.683 4.019 1.00 0.00 C ATOM 256 CE LYS A 20 -16.587 -5.693 2.502 1.00 0.00 C ATOM 257 NZ LYS A 20 -17.768 -6.465 2.026 1.00 0.00 N ATOM 0 H LYS A 20 -17.792 -5.876 8.436 1.00 0.00 H new ATOM 0 HA LYS A 20 -15.878 -4.576 6.736 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.808 -6.221 6.149 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -18.866 -4.831 6.287 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -18.420 -4.741 4.035 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -17.120 -3.721 4.621 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.487 -5.383 4.319 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.650 -6.691 4.401 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -16.651 -4.668 2.135 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.678 -6.125 2.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -17.707 -6.592 0.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -17.784 -7.396 2.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -18.639 -5.947 2.260 1.00 0.00 H new ATOM 271 N ALA A 21 -18.395 -2.822 7.978 1.00 0.00 N ATOM 272 CA ALA A 21 -18.847 -1.466 8.260 1.00 0.00 C ATOM 273 C ALA A 21 -17.679 -0.568 8.653 1.00 0.00 C ATOM 274 O ALA A 21 -17.506 0.519 8.102 1.00 0.00 O ATOM 275 CB ALA A 21 -19.900 -1.477 9.358 1.00 0.00 C ATOM 0 H ALA A 21 -19.019 -3.554 8.318 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.292 -1.062 7.350 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -20.228 -0.457 9.558 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -20.753 -2.076 9.039 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -19.475 -1.906 10.266 1.00 0.00 H new ATOM 281 N SER A 22 -16.881 -1.029 9.611 1.00 0.00 N ATOM 282 CA SER A 22 -15.731 -0.265 10.081 1.00 0.00 C ATOM 283 C SER A 22 -14.724 -0.050 8.956 1.00 0.00 C ATOM 284 O SER A 22 -14.280 1.073 8.711 1.00 0.00 O ATOM 285 CB SER A 22 -15.059 -0.985 11.252 1.00 0.00 C ATOM 286 OG SER A 22 -15.816 -0.842 12.441 1.00 0.00 O ATOM 0 H SER A 22 -17.010 -1.927 10.077 1.00 0.00 H new ATOM 0 HA SER A 22 -16.086 0.709 10.417 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.945 -2.043 11.015 1.00 0.00 H new ATOM 0 HB3 SER A 22 -14.058 -0.582 11.404 1.00 0.00 H new ATOM 0 HG SER A 22 -15.366 -1.312 13.174 1.00 0.00 H new ATOM 292 N LEU A 23 -14.369 -1.133 8.273 1.00 0.00 N ATOM 293 CA LEU A 23 -13.414 -1.064 7.173 1.00 0.00 C ATOM 294 C LEU A 23 -13.859 -0.045 6.128 1.00 0.00 C ATOM 295 O LEU A 23 -13.052 0.734 5.624 1.00 0.00 O ATOM 296 CB LEU A 23 -13.255 -2.440 6.523 1.00 0.00 C ATOM 297 CG LEU A 23 -12.142 -2.566 5.482 1.00 0.00 C ATOM 298 CD1 LEU A 23 -10.788 -2.699 6.161 1.00 0.00 C ATOM 299 CD2 LEU A 23 -12.401 -3.754 4.566 1.00 0.00 C ATOM 0 H LEU A 23 -14.728 -2.069 8.462 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.453 -0.746 7.578 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -13.074 -3.172 7.310 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -14.200 -2.707 6.050 1.00 0.00 H new ATOM 0 HG LEU A 23 -12.133 -1.660 4.876 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -10.009 -2.788 5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -10.600 -1.817 6.774 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -10.783 -3.588 6.792 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -11.599 -3.829 3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -12.437 -4.669 5.158 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -13.352 -3.617 4.052 1.00 0.00 H new ATOM 311 N ASN A 24 -15.150 -0.056 5.811 1.00 0.00 N ATOM 312 CA ASN A 24 -15.703 0.868 4.828 1.00 0.00 C ATOM 313 C ASN A 24 -15.393 2.314 5.206 1.00 0.00 C ATOM 314 O ASN A 24 -14.769 3.047 4.438 1.00 0.00 O ATOM 315 CB ASN A 24 -17.215 0.674 4.708 1.00 0.00 C ATOM 316 CG ASN A 24 -17.727 0.966 3.311 1.00 0.00 C ATOM 317 OD1 ASN A 24 -17.222 1.856 2.626 1.00 0.00 O ATOM 318 ND2 ASN A 24 -18.735 0.216 2.881 1.00 0.00 N ATOM 0 H ASN A 24 -15.832 -0.694 6.221 1.00 0.00 H new ATOM 0 HA ASN A 24 -15.239 0.655 3.865 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -17.469 -0.351 4.978 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -17.720 1.326 5.421 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -19.121 0.367 1.949 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -19.123 -0.511 3.483 1.00 0.00 H new ATOM 325 N TRP A 25 -15.833 2.716 6.393 1.00 0.00 N ATOM 326 CA TRP A 25 -15.602 4.074 6.873 1.00 0.00 C ATOM 327 C TRP A 25 -14.116 4.411 6.859 1.00 0.00 C ATOM 328 O TRP A 25 -13.735 5.581 6.806 1.00 0.00 O ATOM 329 CB TRP A 25 -16.162 4.238 8.287 1.00 0.00 C ATOM 330 CG TRP A 25 -15.892 5.588 8.879 1.00 0.00 C ATOM 331 CD1 TRP A 25 -14.756 5.988 9.524 1.00 0.00 C ATOM 332 CD2 TRP A 25 -16.775 6.715 8.883 1.00 0.00 C ATOM 333 NE1 TRP A 25 -14.880 7.295 9.929 1.00 0.00 N ATOM 334 CE2 TRP A 25 -16.109 7.764 9.546 1.00 0.00 C ATOM 335 CE3 TRP A 25 -18.062 6.940 8.389 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -16.689 9.017 9.728 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -18.637 8.184 8.570 1.00 0.00 C ATOM 338 CH2 TRP A 25 -17.951 9.210 9.234 1.00 0.00 C ATOM 0 H TRP A 25 -16.351 2.122 7.040 1.00 0.00 H new ATOM 0 HA TRP A 25 -16.117 4.763 6.203 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -17.238 4.067 8.266 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.730 3.473 8.932 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -13.888 5.368 9.691 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.172 7.829 10.433 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -18.598 6.156 7.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -16.162 9.808 10.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -19.632 8.368 8.193 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -18.427 10.171 9.358 1.00 0.00 H new ATOM 349 N HIS A 26 -13.279 3.379 6.906 1.00 0.00 N ATOM 350 CA HIS A 26 -11.832 3.567 6.897 1.00 0.00 C ATOM 351 C HIS A 26 -11.316 3.745 5.473 1.00 0.00 C ATOM 352 O HIS A 26 -10.207 4.237 5.262 1.00 0.00 O ATOM 353 CB HIS A 26 -11.138 2.377 7.559 1.00 0.00 C ATOM 354 CG HIS A 26 -9.775 2.094 7.006 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.623 2.648 7.522 1.00 0.00 N ATOM 356 CD2 HIS A 26 -9.384 1.308 5.975 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.582 2.217 6.832 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.017 1.402 5.888 1.00 0.00 N ATOM 0 H HIS A 26 -13.578 2.405 6.951 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.604 4.471 7.462 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -11.055 2.565 8.629 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.761 1.491 7.439 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.027 0.717 5.340 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.551 2.485 7.010 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.432 0.920 5.205 1.00 0.00 H new ATOM 366 N GLN A 27 -12.126 3.340 4.500 1.00 0.00 N ATOM 367 CA GLN A 27 -11.749 3.453 3.096 1.00 0.00 C ATOM 368 C GLN A 27 -12.181 4.799 2.523 1.00 0.00 C ATOM 369 O GLN A 27 -11.408 5.471 1.840 1.00 0.00 O ATOM 370 CB GLN A 27 -12.373 2.316 2.285 1.00 0.00 C ATOM 371 CG GLN A 27 -11.719 0.966 2.528 1.00 0.00 C ATOM 372 CD GLN A 27 -12.582 -0.192 2.066 1.00 0.00 C ATOM 373 OE1 GLN A 27 -13.793 -0.048 1.893 1.00 0.00 O ATOM 374 NE2 GLN A 27 -11.963 -1.349 1.863 1.00 0.00 N ATOM 0 H GLN A 27 -13.047 2.931 4.658 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.663 3.383 3.031 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.433 2.246 2.529 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -12.305 2.558 1.224 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.762 0.931 2.008 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.508 0.855 3.592 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.958 -1.424 2.019 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.493 -2.163 1.551 1.00 0.00 H new ATOM 383 N ARG A 28 -13.421 5.186 2.806 1.00 0.00 N ATOM 384 CA ARG A 28 -13.956 6.451 2.317 1.00 0.00 C ATOM 385 C ARG A 28 -12.928 7.569 2.463 1.00 0.00 C ATOM 386 O ARG A 28 -12.795 8.424 1.586 1.00 0.00 O ATOM 387 CB ARG A 28 -15.233 6.816 3.077 1.00 0.00 C ATOM 388 CG ARG A 28 -14.975 7.402 4.455 1.00 0.00 C ATOM 389 CD ARG A 28 -16.270 7.601 5.227 1.00 0.00 C ATOM 390 NE ARG A 28 -16.858 8.915 4.981 1.00 0.00 N ATOM 391 CZ ARG A 28 -16.428 10.032 5.555 1.00 0.00 C ATOM 392 NH1 ARG A 28 -15.410 9.995 6.405 1.00 0.00 N ATOM 393 NH2 ARG A 28 -17.015 11.190 5.280 1.00 0.00 N ATOM 0 H ARG A 28 -14.073 4.642 3.371 1.00 0.00 H new ATOM 0 HA ARG A 28 -14.191 6.333 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.804 7.533 2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.851 5.924 3.181 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.314 6.740 5.015 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.459 8.357 4.355 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.983 6.826 4.945 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.078 7.484 6.294 1.00 0.00 H new ATOM 0 HE ARG A 28 -17.643 8.978 4.332 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -14.956 9.107 6.619 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.081 10.855 6.845 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -17.798 11.223 4.627 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -16.683 12.047 5.722 1.00 0.00 H new ATOM 407 N LYS A 29 -12.201 7.557 3.575 1.00 0.00 N ATOM 408 CA LYS A 29 -11.184 8.568 3.837 1.00 0.00 C ATOM 409 C LYS A 29 -10.106 8.547 2.758 1.00 0.00 C ATOM 410 O LYS A 29 -9.612 9.594 2.339 1.00 0.00 O ATOM 411 CB LYS A 29 -10.550 8.340 5.211 1.00 0.00 C ATOM 412 CG LYS A 29 -9.431 7.313 5.201 1.00 0.00 C ATOM 413 CD LYS A 29 -8.752 7.215 6.558 1.00 0.00 C ATOM 414 CE LYS A 29 -9.585 6.405 7.540 1.00 0.00 C ATOM 415 NZ LYS A 29 -10.477 7.273 8.358 1.00 0.00 N ATOM 0 H LYS A 29 -12.298 6.857 4.310 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.667 9.545 3.825 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.159 9.287 5.583 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.322 8.017 5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.833 6.339 4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.695 7.583 4.443 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.772 6.753 6.443 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.588 8.216 6.957 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.187 5.679 6.993 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.924 5.841 8.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.268 7.133 9.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.318 8.269 8.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.469 7.024 8.172 1.00 0.00 H new ATOM 429 N HIS A 30 -9.745 7.348 2.311 1.00 0.00 N ATOM 430 CA HIS A 30 -8.727 7.191 1.279 1.00 0.00 C ATOM 431 C HIS A 30 -9.079 8.007 0.039 1.00 0.00 C ATOM 432 O HIS A 30 -8.197 8.489 -0.671 1.00 0.00 O ATOM 433 CB HIS A 30 -8.572 5.716 0.906 1.00 0.00 C ATOM 434 CG HIS A 30 -7.953 4.887 1.988 1.00 0.00 C ATOM 435 ND1 HIS A 30 -6.964 5.358 2.825 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.188 3.609 2.368 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.617 4.406 3.673 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.345 3.335 3.417 1.00 0.00 N ATOM 0 H HIS A 30 -10.143 6.471 2.648 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.782 7.559 1.678 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.552 5.307 0.662 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.961 5.639 0.006 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.905 2.931 1.928 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.866 4.490 4.444 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.290 2.448 3.917 1.00 0.00 H new ATOM 521 N LEU A 37 -1.341 12.747 -1.777 1.00 0.00 N ATOM 522 CA LEU A 37 -0.497 12.039 -2.734 1.00 0.00 C ATOM 523 C LEU A 37 -0.539 12.714 -4.101 1.00 0.00 C ATOM 524 O LEU A 37 -1.596 12.809 -4.725 1.00 0.00 O ATOM 525 CB LEU A 37 -0.945 10.581 -2.858 1.00 0.00 C ATOM 526 CG LEU A 37 -1.355 9.892 -1.556 1.00 0.00 C ATOM 527 CD1 LEU A 37 -0.578 10.464 -0.381 1.00 0.00 C ATOM 528 CD2 LEU A 37 -2.853 10.033 -1.327 1.00 0.00 C ATOM 0 HA LEU A 37 0.529 12.068 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.787 10.538 -3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.133 10.009 -3.308 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.118 8.831 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.884 9.961 0.537 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.489 10.310 -0.541 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.782 11.531 -0.295 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.127 9.537 -0.396 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.114 11.090 -1.265 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.393 9.574 -2.155 1.00 0.00 H new ATOM 540 N ARG A 38 0.617 13.179 -4.561 1.00 0.00 N ATOM 541 CA ARG A 38 0.713 13.844 -5.855 1.00 0.00 C ATOM 542 C ARG A 38 1.630 13.071 -6.798 1.00 0.00 C ATOM 543 O ARG A 38 1.511 13.171 -8.019 1.00 0.00 O ATOM 544 CB ARG A 38 1.230 15.273 -5.681 1.00 0.00 C ATOM 545 CG ARG A 38 2.617 15.347 -5.062 1.00 0.00 C ATOM 546 CD ARG A 38 2.545 15.497 -3.551 1.00 0.00 C ATOM 547 NE ARG A 38 1.772 16.670 -3.153 1.00 0.00 N ATOM 548 CZ ARG A 38 2.295 17.883 -3.015 1.00 0.00 C ATOM 549 NH1 ARG A 38 3.586 18.082 -3.244 1.00 0.00 N ATOM 550 NH2 ARG A 38 1.527 18.901 -2.650 1.00 0.00 N ATOM 0 H ARG A 38 1.501 13.108 -4.057 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.285 13.877 -6.293 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.249 15.765 -6.654 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.532 15.830 -5.056 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.177 14.446 -5.313 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.162 16.190 -5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.095 14.603 -3.119 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.554 15.574 -3.146 1.00 0.00 H new ATOM 0 HE ARG A 38 0.775 16.551 -2.971 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.180 17.302 -3.527 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.985 19.015 -3.137 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.533 18.753 -2.475 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.930 19.832 -2.544 1.00 0.00 H new ATOM 564 N PHE A 39 2.547 12.299 -6.222 1.00 0.00 N ATOM 565 CA PHE A 39 3.486 11.510 -7.010 1.00 0.00 C ATOM 566 C PHE A 39 3.015 10.064 -7.129 1.00 0.00 C ATOM 567 O PHE A 39 3.155 9.260 -6.207 1.00 0.00 O ATOM 568 CB PHE A 39 4.878 11.554 -6.378 1.00 0.00 C ATOM 569 CG PHE A 39 5.381 12.948 -6.131 1.00 0.00 C ATOM 570 CD1 PHE A 39 6.025 13.654 -7.134 1.00 0.00 C ATOM 571 CD2 PHE A 39 5.209 13.552 -4.896 1.00 0.00 C ATOM 572 CE1 PHE A 39 6.489 14.937 -6.910 1.00 0.00 C ATOM 573 CE2 PHE A 39 5.669 14.834 -4.666 1.00 0.00 C ATOM 574 CZ PHE A 39 6.311 15.527 -5.674 1.00 0.00 C ATOM 0 H PHE A 39 2.659 12.204 -5.213 1.00 0.00 H new ATOM 0 HA PHE A 39 3.535 11.941 -8.010 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.856 11.011 -5.433 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.580 11.033 -7.029 1.00 0.00 H new ATOM 0 HD1 PHE A 39 6.166 13.197 -8.102 1.00 0.00 H new ATOM 0 HD2 PHE A 39 4.709 13.014 -4.104 1.00 0.00 H new ATOM 0 HE1 PHE A 39 6.990 15.477 -7.700 1.00 0.00 H new ATOM 0 HE2 PHE A 39 5.527 15.294 -3.699 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.673 16.529 -5.496 1.00 0.00 H new ATOM 584 N PRO A 40 2.441 9.723 -8.293 1.00 0.00 N ATOM 585 CA PRO A 40 1.937 8.372 -8.562 1.00 0.00 C ATOM 586 C PRO A 40 3.061 7.352 -8.704 1.00 0.00 C ATOM 587 O PRO A 40 4.232 7.714 -8.820 1.00 0.00 O ATOM 588 CB PRO A 40 1.188 8.531 -9.887 1.00 0.00 C ATOM 589 CG PRO A 40 1.829 9.702 -10.547 1.00 0.00 C ATOM 590 CD PRO A 40 2.242 10.629 -9.437 1.00 0.00 C ATOM 0 HA PRO A 40 1.316 7.998 -7.748 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.275 7.634 -10.501 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.124 8.703 -9.722 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.691 9.393 -11.138 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.135 10.194 -11.228 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.155 11.171 -9.684 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.475 11.375 -9.230 1.00 0.00 H new ATOM 598 N CYS A 41 2.698 6.073 -8.694 1.00 0.00 N ATOM 599 CA CYS A 41 3.675 4.999 -8.822 1.00 0.00 C ATOM 600 C CYS A 41 3.640 4.395 -10.223 1.00 0.00 C ATOM 601 O CYS A 41 2.696 3.692 -10.582 1.00 0.00 O ATOM 602 CB CYS A 41 3.409 3.912 -7.779 1.00 0.00 C ATOM 603 SG CYS A 41 4.781 2.732 -7.567 1.00 0.00 S ATOM 0 H CYS A 41 1.733 5.756 -8.598 1.00 0.00 H new ATOM 0 HA CYS A 41 4.666 5.421 -8.652 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.201 4.387 -6.820 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.512 3.362 -8.064 1.00 0.00 H new ATOM 0 HG CYS A 41 5.782 3.330 -6.992 1.00 0.00 H new ATOM 608 N GLU A 42 4.675 4.675 -11.008 1.00 0.00 N ATOM 609 CA GLU A 42 4.761 4.159 -12.370 1.00 0.00 C ATOM 610 C GLU A 42 4.923 2.642 -12.367 1.00 0.00 C ATOM 611 O GLU A 42 4.994 2.012 -13.423 1.00 0.00 O ATOM 612 CB GLU A 42 5.933 4.807 -13.111 1.00 0.00 C ATOM 613 CG GLU A 42 7.285 4.525 -12.477 1.00 0.00 C ATOM 614 CD GLU A 42 8.340 5.537 -12.878 1.00 0.00 C ATOM 615 OE1 GLU A 42 8.168 6.732 -12.559 1.00 0.00 O ATOM 616 OE2 GLU A 42 9.338 5.133 -13.512 1.00 0.00 O ATOM 0 H GLU A 42 5.465 5.255 -10.725 1.00 0.00 H new ATOM 0 HA GLU A 42 3.833 4.407 -12.885 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.943 4.450 -14.141 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.777 5.885 -13.149 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.180 4.525 -11.392 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.616 3.527 -12.765 1.00 0.00 H new ATOM 623 N PHE A 43 4.981 2.061 -11.174 1.00 0.00 N ATOM 624 CA PHE A 43 5.136 0.617 -11.033 1.00 0.00 C ATOM 625 C PHE A 43 3.777 -0.066 -10.911 1.00 0.00 C ATOM 626 O PHE A 43 3.447 -0.961 -11.690 1.00 0.00 O ATOM 627 CB PHE A 43 5.995 0.292 -9.809 1.00 0.00 C ATOM 628 CG PHE A 43 7.471 0.384 -10.071 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.075 1.612 -10.290 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.255 -0.758 -10.098 1.00 0.00 C ATOM 631 CE1 PHE A 43 9.433 1.698 -10.532 1.00 0.00 C ATOM 632 CE2 PHE A 43 9.614 -0.678 -10.340 1.00 0.00 C ATOM 633 CZ PHE A 43 10.203 0.552 -10.556 1.00 0.00 C ATOM 0 H PHE A 43 4.923 2.567 -10.290 1.00 0.00 H new ATOM 0 HA PHE A 43 5.633 0.241 -11.927 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.734 0.975 -9.000 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.757 -0.715 -9.465 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.478 2.512 -10.271 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.799 -1.722 -9.928 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.892 2.661 -10.702 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.214 -1.576 -10.360 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.265 0.618 -10.743 1.00 0.00 H new ATOM 643 N CYS A 44 2.993 0.361 -9.926 1.00 0.00 N ATOM 644 CA CYS A 44 1.671 -0.209 -9.700 1.00 0.00 C ATOM 645 C CYS A 44 0.581 0.828 -9.957 1.00 0.00 C ATOM 646 O CYS A 44 -0.527 0.489 -10.373 1.00 0.00 O ATOM 647 CB CYS A 44 1.559 -0.738 -8.269 1.00 0.00 C ATOM 648 SG CYS A 44 1.868 0.517 -6.985 1.00 0.00 S ATOM 0 H CYS A 44 3.251 1.100 -9.272 1.00 0.00 H new ATOM 0 HA CYS A 44 1.534 -1.035 -10.398 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.562 -1.153 -8.124 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.267 -1.557 -8.139 1.00 0.00 H new ATOM 0 HG CYS A 44 2.899 1.235 -7.319 1.00 0.00 H new ATOM 653 N GLY A 45 0.903 2.093 -9.706 1.00 0.00 N ATOM 654 CA GLY A 45 -0.058 3.159 -9.916 1.00 0.00 C ATOM 655 C GLY A 45 -0.396 3.896 -8.634 1.00 0.00 C ATOM 656 O GLY A 45 -1.109 4.900 -8.656 1.00 0.00 O ATOM 0 H GLY A 45 1.813 2.398 -9.361 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.341 3.866 -10.643 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.970 2.743 -10.344 1.00 0.00 H new ATOM 660 N LYS A 46 0.114 3.396 -7.514 1.00 0.00 N ATOM 661 CA LYS A 46 -0.137 4.012 -6.217 1.00 0.00 C ATOM 662 C LYS A 46 0.193 5.501 -6.248 1.00 0.00 C ATOM 663 O LYS A 46 0.601 6.034 -7.280 1.00 0.00 O ATOM 664 CB LYS A 46 0.690 3.318 -5.131 1.00 0.00 C ATOM 665 CG LYS A 46 0.044 2.055 -4.589 1.00 0.00 C ATOM 666 CD LYS A 46 0.924 1.381 -3.551 1.00 0.00 C ATOM 667 CE LYS A 46 0.659 1.926 -2.156 1.00 0.00 C ATOM 668 NZ LYS A 46 1.842 1.772 -1.265 1.00 0.00 N ATOM 0 H LYS A 46 0.704 2.565 -7.479 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.196 3.898 -5.988 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.671 3.069 -5.536 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.852 4.015 -4.309 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.921 2.300 -4.145 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.149 1.363 -5.409 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.744 0.306 -3.563 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.972 1.532 -3.808 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.390 2.980 -2.223 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.194 1.407 -1.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.527 1.727 -0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.348 0.896 -1.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.479 2.585 -1.389 1.00 0.00 H new ATOM 682 N ARG A 47 0.014 6.166 -5.112 1.00 0.00 N ATOM 683 CA ARG A 47 0.293 7.593 -5.010 1.00 0.00 C ATOM 684 C ARG A 47 0.826 7.946 -3.624 1.00 0.00 C ATOM 685 O ARG A 47 0.327 7.452 -2.612 1.00 0.00 O ATOM 686 CB ARG A 47 -0.971 8.404 -5.304 1.00 0.00 C ATOM 687 CG ARG A 47 -1.542 8.160 -6.691 1.00 0.00 C ATOM 688 CD ARG A 47 -2.914 8.798 -6.848 1.00 0.00 C ATOM 689 NE ARG A 47 -3.190 9.167 -8.234 1.00 0.00 N ATOM 690 CZ ARG A 47 -2.668 10.233 -8.828 1.00 0.00 C ATOM 691 NH1 ARG A 47 -1.845 11.032 -8.162 1.00 0.00 N ATOM 692 NH2 ARG A 47 -2.967 10.503 -10.093 1.00 0.00 N ATOM 0 H ARG A 47 -0.323 5.739 -4.249 1.00 0.00 H new ATOM 0 HA ARG A 47 1.056 7.842 -5.748 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.730 8.161 -4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.746 9.465 -5.195 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.863 8.565 -7.442 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.615 7.088 -6.872 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.679 8.104 -6.498 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.976 9.685 -6.217 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.818 8.573 -8.775 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.611 10.828 -7.190 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.446 11.850 -8.622 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.599 9.891 -10.610 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.565 11.323 -10.548 1.00 0.00 H new ATOM 706 N PHE A 48 1.841 8.802 -3.587 1.00 0.00 N ATOM 707 CA PHE A 48 2.443 9.219 -2.326 1.00 0.00 C ATOM 708 C PHE A 48 2.480 10.741 -2.218 1.00 0.00 C ATOM 709 O PHE A 48 2.426 11.446 -3.225 1.00 0.00 O ATOM 710 CB PHE A 48 3.859 8.653 -2.200 1.00 0.00 C ATOM 711 CG PHE A 48 3.911 7.153 -2.237 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.569 6.463 -3.390 1.00 0.00 C ATOM 713 CD2 PHE A 48 4.301 6.431 -1.120 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.615 5.082 -3.426 1.00 0.00 C ATOM 715 CE2 PHE A 48 4.349 5.050 -1.151 1.00 0.00 C ATOM 716 CZ PHE A 48 4.006 4.375 -2.306 1.00 0.00 C ATOM 0 H PHE A 48 2.264 9.221 -4.415 1.00 0.00 H new ATOM 0 HA PHE A 48 1.830 8.829 -1.513 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.473 9.050 -3.008 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.299 9.001 -1.265 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.263 7.010 -4.269 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.571 6.954 -0.214 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.345 4.556 -4.330 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.654 4.500 -0.273 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.043 3.296 -2.333 1.00 0.00 H new ATOM 726 N GLU A 49 2.571 11.239 -0.989 1.00 0.00 N ATOM 727 CA GLU A 49 2.614 12.677 -0.749 1.00 0.00 C ATOM 728 C GLU A 49 3.947 13.265 -1.202 1.00 0.00 C ATOM 729 O GLU A 49 4.122 14.483 -1.238 1.00 0.00 O ATOM 730 CB GLU A 49 2.389 12.976 0.734 1.00 0.00 C ATOM 731 CG GLU A 49 3.109 12.014 1.665 1.00 0.00 C ATOM 732 CD GLU A 49 3.378 12.615 3.031 1.00 0.00 C ATOM 733 OE1 GLU A 49 4.266 13.486 3.130 1.00 0.00 O ATOM 734 OE2 GLU A 49 2.701 12.213 4.000 1.00 0.00 O ATOM 0 H GLU A 49 2.616 10.669 -0.145 1.00 0.00 H new ATOM 0 HA GLU A 49 1.817 13.140 -1.330 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.723 13.992 0.946 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.320 12.941 0.945 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.510 11.110 1.781 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.054 11.714 1.212 1.00 0.00 H new ATOM 741 N LYS A 50 4.886 12.390 -1.547 1.00 0.00 N ATOM 742 CA LYS A 50 6.204 12.820 -1.998 1.00 0.00 C ATOM 743 C LYS A 50 6.933 11.684 -2.708 1.00 0.00 C ATOM 744 O LYS A 50 6.581 10.511 -2.579 1.00 0.00 O ATOM 745 CB LYS A 50 7.037 13.311 -0.812 1.00 0.00 C ATOM 746 CG LYS A 50 6.650 12.671 0.510 1.00 0.00 C ATOM 747 CD LYS A 50 7.582 13.100 1.631 1.00 0.00 C ATOM 748 CE LYS A 50 7.716 12.015 2.689 1.00 0.00 C ATOM 749 NZ LYS A 50 6.506 11.930 3.553 1.00 0.00 N ATOM 0 H LYS A 50 4.758 11.378 -1.523 1.00 0.00 H new ATOM 0 HA LYS A 50 6.069 13.640 -2.704 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.090 13.109 -1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.931 14.393 -0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.626 12.945 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.674 11.586 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.564 13.333 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.204 14.013 2.090 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.884 11.054 2.204 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.590 12.217 3.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.784 12.024 4.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.847 12.695 3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.040 11.011 3.409 1.00 0.00 H new ATOM 763 N PRO A 51 7.975 12.036 -3.476 1.00 0.00 N ATOM 764 CA PRO A 51 8.776 11.060 -4.220 1.00 0.00 C ATOM 765 C PRO A 51 9.623 10.186 -3.303 1.00 0.00 C ATOM 766 O PRO A 51 9.691 8.969 -3.478 1.00 0.00 O ATOM 767 CB PRO A 51 9.671 11.935 -5.102 1.00 0.00 C ATOM 768 CG PRO A 51 9.770 13.231 -4.374 1.00 0.00 C ATOM 769 CD PRO A 51 8.451 13.415 -3.677 1.00 0.00 C ATOM 0 HA PRO A 51 8.153 10.363 -4.780 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.653 11.483 -5.241 1.00 0.00 H new ATOM 0 HB3 PRO A 51 9.239 12.070 -6.094 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.591 13.215 -3.657 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.965 14.052 -5.064 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.567 13.942 -2.730 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.755 13.996 -4.282 1.00 0.00 H new ATOM 777 N ASP A 52 10.267 10.813 -2.324 1.00 0.00 N ATOM 778 CA ASP A 52 11.109 10.091 -1.377 1.00 0.00 C ATOM 779 C ASP A 52 10.436 8.798 -0.927 1.00 0.00 C ATOM 780 O ASP A 52 11.102 7.792 -0.684 1.00 0.00 O ATOM 781 CB ASP A 52 11.417 10.969 -0.164 1.00 0.00 C ATOM 782 CG ASP A 52 12.494 10.374 0.723 1.00 0.00 C ATOM 783 OD1 ASP A 52 13.638 10.219 0.245 1.00 0.00 O ATOM 784 OD2 ASP A 52 12.193 10.065 1.894 1.00 0.00 O ATOM 0 H ASP A 52 10.222 11.820 -2.166 1.00 0.00 H new ATOM 0 HA ASP A 52 12.043 9.837 -1.879 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.734 11.955 -0.504 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.507 11.110 0.419 1.00 0.00 H new ATOM 789 N SER A 53 9.111 8.833 -0.818 1.00 0.00 N ATOM 790 CA SER A 53 8.348 7.666 -0.392 1.00 0.00 C ATOM 791 C SER A 53 8.068 6.740 -1.572 1.00 0.00 C ATOM 792 O SER A 53 7.985 5.522 -1.415 1.00 0.00 O ATOM 793 CB SER A 53 7.031 8.100 0.254 1.00 0.00 C ATOM 794 OG SER A 53 7.258 8.709 1.513 1.00 0.00 O ATOM 0 H SER A 53 8.544 9.657 -1.019 1.00 0.00 H new ATOM 0 HA SER A 53 8.942 7.122 0.342 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.512 8.798 -0.403 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.380 7.235 0.377 1.00 0.00 H new ATOM 0 HG SER A 53 6.401 8.979 1.905 1.00 0.00 H new ATOM 800 N VAL A 54 7.922 7.328 -2.756 1.00 0.00 N ATOM 801 CA VAL A 54 7.652 6.558 -3.964 1.00 0.00 C ATOM 802 C VAL A 54 8.870 5.740 -4.378 1.00 0.00 C ATOM 803 O VAL A 54 8.740 4.676 -4.982 1.00 0.00 O ATOM 804 CB VAL A 54 7.241 7.473 -5.133 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.706 6.888 -6.458 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.735 7.688 -5.135 1.00 0.00 C ATOM 0 H VAL A 54 7.986 8.335 -2.904 1.00 0.00 H new ATOM 0 HA VAL A 54 6.827 5.884 -3.732 1.00 0.00 H new ATOM 0 HB VAL A 54 7.724 8.441 -5.002 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.407 7.548 -7.272 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.792 6.789 -6.451 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.253 5.907 -6.601 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.461 8.337 -5.967 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.231 6.728 -5.242 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.433 8.154 -4.197 1.00 0.00 H new ATOM 816 N ALA A 55 10.055 6.244 -4.047 1.00 0.00 N ATOM 817 CA ALA A 55 11.297 5.558 -4.382 1.00 0.00 C ATOM 818 C ALA A 55 11.535 4.370 -3.457 1.00 0.00 C ATOM 819 O ALA A 55 11.982 3.310 -3.895 1.00 0.00 O ATOM 820 CB ALA A 55 12.469 6.526 -4.313 1.00 0.00 C ATOM 0 H ALA A 55 10.181 7.124 -3.547 1.00 0.00 H new ATOM 0 HA ALA A 55 11.211 5.180 -5.401 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.390 6.001 -4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.310 7.340 -5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.547 6.931 -3.304 1.00 0.00 H new ATOM 826 N ALA A 56 11.234 4.554 -2.176 1.00 0.00 N ATOM 827 CA ALA A 56 11.414 3.496 -1.189 1.00 0.00 C ATOM 828 C ALA A 56 10.339 2.424 -1.332 1.00 0.00 C ATOM 829 O ALA A 56 10.608 1.234 -1.158 1.00 0.00 O ATOM 830 CB ALA A 56 11.400 4.077 0.217 1.00 0.00 C ATOM 0 H ALA A 56 10.864 5.426 -1.797 1.00 0.00 H new ATOM 0 HA ALA A 56 12.382 3.028 -1.366 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.535 3.276 0.943 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.209 4.800 0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.446 4.572 0.397 1.00 0.00 H new ATOM 836 N HIS A 57 9.121 2.852 -1.648 1.00 0.00 N ATOM 837 CA HIS A 57 8.005 1.928 -1.813 1.00 0.00 C ATOM 838 C HIS A 57 8.348 0.836 -2.822 1.00 0.00 C ATOM 839 O HIS A 57 7.929 -0.312 -2.676 1.00 0.00 O ATOM 840 CB HIS A 57 6.754 2.681 -2.265 1.00 0.00 C ATOM 841 CG HIS A 57 5.807 1.844 -3.068 1.00 0.00 C ATOM 842 ND1 HIS A 57 5.189 0.717 -2.568 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.373 1.975 -4.343 1.00 0.00 C ATOM 844 CE1 HIS A 57 4.417 0.191 -3.502 1.00 0.00 C ATOM 845 NE2 HIS A 57 4.510 0.935 -4.589 1.00 0.00 N ATOM 0 H HIS A 57 8.882 3.833 -1.795 1.00 0.00 H new ATOM 0 HA HIS A 57 7.809 1.459 -0.849 1.00 0.00 H new ATOM 0 HB2 HIS A 57 6.233 3.063 -1.387 1.00 0.00 H new ATOM 0 HB3 HIS A 57 7.055 3.545 -2.858 1.00 0.00 H new ATOM 0 HD2 HIS A 57 5.653 2.753 -5.038 1.00 0.00 H new ATOM 0 HE1 HIS A 57 3.812 -0.697 -3.395 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.021 0.765 -5.468 1.00 0.00 H new ATOM 853 N ARG A 58 9.112 1.203 -3.846 1.00 0.00 N ATOM 854 CA ARG A 58 9.510 0.256 -4.881 1.00 0.00 C ATOM 855 C ARG A 58 10.471 -0.789 -4.321 1.00 0.00 C ATOM 856 O ARG A 58 10.622 -1.873 -4.884 1.00 0.00 O ATOM 857 CB ARG A 58 10.164 0.991 -6.051 1.00 0.00 C ATOM 858 CG ARG A 58 9.251 2.006 -6.720 1.00 0.00 C ATOM 859 CD ARG A 58 10.043 3.159 -7.317 1.00 0.00 C ATOM 860 NE ARG A 58 11.175 2.691 -8.114 1.00 0.00 N ATOM 861 CZ ARG A 58 12.430 2.693 -7.679 1.00 0.00 C ATOM 862 NH1 ARG A 58 12.713 3.136 -6.462 1.00 0.00 N ATOM 863 NH2 ARG A 58 13.405 2.251 -8.463 1.00 0.00 N ATOM 0 H ARG A 58 9.468 2.149 -3.981 1.00 0.00 H new ATOM 0 HA ARG A 58 8.614 -0.253 -5.237 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.059 1.500 -5.694 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.487 0.261 -6.793 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.673 1.516 -7.503 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.538 2.392 -5.991 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.386 3.765 -7.941 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.405 3.803 -6.516 1.00 0.00 H new ATOM 0 HE ARG A 58 10.991 2.344 -9.055 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.966 3.477 -5.857 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.678 3.136 -6.131 1.00 0.00 H new ATOM 0 HH21 ARG A 58 13.191 1.910 -9.400 1.00 0.00 H new ATOM 0 HH22 ARG A 58 14.369 2.253 -8.129 1.00 0.00 H new ATOM 877 N SER A 59 11.119 -0.454 -3.209 1.00 0.00 N ATOM 878 CA SER A 59 12.069 -1.361 -2.576 1.00 0.00 C ATOM 879 C SER A 59 11.383 -2.206 -1.506 1.00 0.00 C ATOM 880 O SER A 59 11.991 -3.102 -0.921 1.00 0.00 O ATOM 881 CB SER A 59 13.224 -0.572 -1.956 1.00 0.00 C ATOM 882 OG SER A 59 14.253 -1.439 -1.512 1.00 0.00 O ATOM 0 H SER A 59 11.003 0.438 -2.729 1.00 0.00 H new ATOM 0 HA SER A 59 12.464 -2.027 -3.343 1.00 0.00 H new ATOM 0 HB2 SER A 59 13.625 0.128 -2.689 1.00 0.00 H new ATOM 0 HB3 SER A 59 12.856 0.020 -1.118 1.00 0.00 H new ATOM 0 HG SER A 59 13.856 -2.241 -1.112 1.00 0.00 H new ATOM 888 N LYS A 60 10.112 -1.913 -1.255 1.00 0.00 N ATOM 889 CA LYS A 60 9.340 -2.644 -0.257 1.00 0.00 C ATOM 890 C LYS A 60 8.155 -3.357 -0.901 1.00 0.00 C ATOM 891 O LYS A 60 7.676 -4.369 -0.390 1.00 0.00 O ATOM 892 CB LYS A 60 8.844 -1.691 0.833 1.00 0.00 C ATOM 893 CG LYS A 60 9.951 -0.871 1.474 1.00 0.00 C ATOM 894 CD LYS A 60 10.999 -1.760 2.123 1.00 0.00 C ATOM 895 CE LYS A 60 10.465 -2.420 3.385 1.00 0.00 C ATOM 896 NZ LYS A 60 10.521 -1.503 4.557 1.00 0.00 N ATOM 0 H LYS A 60 9.594 -1.174 -1.729 1.00 0.00 H new ATOM 0 HA LYS A 60 9.992 -3.393 0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.104 -1.015 0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.337 -2.269 1.606 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.423 -0.242 0.719 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.524 -0.204 2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.316 -2.527 1.416 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.881 -1.167 2.366 1.00 0.00 H new ATOM 0 HE2 LYS A 60 9.435 -2.737 3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.045 -3.318 3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.148 -1.990 5.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.507 -1.220 4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.947 -0.658 4.364 1.00 0.00 H new ATOM 910 N SER A 61 7.688 -2.823 -2.025 1.00 0.00 N ATOM 911 CA SER A 61 6.558 -3.407 -2.737 1.00 0.00 C ATOM 912 C SER A 61 6.980 -3.896 -4.119 1.00 0.00 C ATOM 913 O SER A 61 6.406 -4.842 -4.658 1.00 0.00 O ATOM 914 CB SER A 61 5.427 -2.384 -2.869 1.00 0.00 C ATOM 915 OG SER A 61 4.163 -3.024 -2.900 1.00 0.00 O ATOM 0 H SER A 61 8.075 -1.987 -2.462 1.00 0.00 H new ATOM 0 HA SER A 61 6.201 -4.261 -2.162 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.464 -1.686 -2.033 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.565 -1.800 -3.779 1.00 0.00 H new ATOM 0 HG SER A 61 3.520 -2.504 -2.374 1.00 0.00 H new ATOM 921 N HIS A 62 7.989 -3.244 -4.688 1.00 0.00 N ATOM 922 CA HIS A 62 8.491 -3.611 -6.007 1.00 0.00 C ATOM 923 C HIS A 62 9.948 -4.056 -5.930 1.00 0.00 C ATOM 924 O HIS A 62 10.719 -3.907 -6.878 1.00 0.00 O ATOM 925 CB HIS A 62 8.356 -2.434 -6.974 1.00 0.00 C ATOM 926 CG HIS A 62 6.938 -2.011 -7.207 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.008 -2.810 -7.838 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.292 -0.864 -6.888 1.00 0.00 C ATOM 929 CE1 HIS A 62 4.852 -2.173 -7.899 1.00 0.00 C ATOM 930 NE2 HIS A 62 4.998 -0.990 -7.329 1.00 0.00 N ATOM 0 H HIS A 62 8.475 -2.458 -4.256 1.00 0.00 H new ATOM 0 HA HIS A 62 7.894 -4.445 -6.376 1.00 0.00 H new ATOM 0 HB2 HIS A 62 8.920 -1.587 -6.584 1.00 0.00 H new ATOM 0 HB3 HIS A 62 8.807 -2.705 -7.928 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.716 -0.010 -6.381 1.00 0.00 H new ATOM 0 HE1 HIS A 62 3.943 -2.554 -8.340 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.268 -0.285 -7.232 1.00 0.00 H new ATOM 938 N PRO A 63 10.336 -4.616 -4.774 1.00 0.00 N ATOM 939 CA PRO A 63 11.703 -5.094 -4.546 1.00 0.00 C ATOM 940 C PRO A 63 12.028 -6.335 -5.369 1.00 0.00 C ATOM 941 O PRO A 63 13.161 -6.815 -5.365 1.00 0.00 O ATOM 942 CB PRO A 63 11.718 -5.424 -3.051 1.00 0.00 C ATOM 943 CG PRO A 63 10.296 -5.713 -2.713 1.00 0.00 C ATOM 944 CD PRO A 63 9.470 -4.825 -3.602 1.00 0.00 C ATOM 0 HA PRO A 63 12.448 -4.355 -4.841 1.00 0.00 H new ATOM 0 HB2 PRO A 63 12.357 -6.282 -2.841 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.103 -4.589 -2.465 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.060 -6.763 -2.883 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.095 -5.508 -1.661 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.527 -5.298 -3.878 1.00 0.00 H new ATOM 0 HD3 PRO A 63 9.223 -3.883 -3.112 1.00 0.00 H new ATOM 952 N ALA A 64 11.027 -6.851 -6.075 1.00 0.00 N ATOM 953 CA ALA A 64 11.208 -8.035 -6.905 1.00 0.00 C ATOM 954 C ALA A 64 11.386 -7.656 -8.371 1.00 0.00 C ATOM 955 O ALA A 64 11.890 -8.446 -9.170 1.00 0.00 O ATOM 956 CB ALA A 64 10.025 -8.979 -6.742 1.00 0.00 C ATOM 0 H ALA A 64 10.082 -6.467 -6.088 1.00 0.00 H new ATOM 0 HA ALA A 64 12.114 -8.544 -6.576 1.00 0.00 H new ATOM 0 HB1 ALA A 64 10.173 -9.859 -7.368 1.00 0.00 H new ATOM 0 HB2 ALA A 64 9.944 -9.285 -5.699 1.00 0.00 H new ATOM 0 HB3 ALA A 64 9.109 -8.470 -7.043 1.00 0.00 H new