USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 302 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 Single : A 12 SER OG : rot 74:sc= 0.721 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -9:sc= 1.04 USER MOD Single : A 19 MET CE :methyl 176:sc= -6.15! (180deg=-6.75!) USER MOD Single : A 20 ASN : amide:sc= -0.765 X(o=-0.76,f=-0.49) USER MOD Single : A 22 ASN : amide:sc= -0.03 K(o=-0.03,f=-3.6!) USER MOD Single : A 31 ASN : amide:sc= -0.736 K(o=-0.74,f=-1.9!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -56:sc= 0.00676 USER MOD Single : A 40 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.605 -9.326 6.964 1.00 0.00 N ATOM 109 CA GLU A 7 5.592 -8.332 8.026 1.00 0.00 C ATOM 110 C GLU A 7 6.322 -7.072 7.580 1.00 0.00 C ATOM 111 O GLU A 7 5.929 -5.960 7.924 1.00 0.00 O ATOM 112 CB GLU A 7 6.228 -8.901 9.299 1.00 0.00 C ATOM 113 CG GLU A 7 5.227 -9.168 10.412 1.00 0.00 C ATOM 114 CD GLU A 7 5.794 -10.051 11.505 1.00 0.00 C ATOM 115 OE1 GLU A 7 6.355 -11.118 11.176 1.00 0.00 O ATOM 116 OE2 GLU A 7 5.677 -9.676 12.691 1.00 0.00 O ATOM 0 HA GLU A 7 4.557 -8.072 8.246 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.743 -9.830 9.054 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.984 -8.204 9.661 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.909 -8.220 10.845 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.339 -9.641 9.992 1.00 0.00 H new ATOM 123 N LEU A 8 7.380 -7.261 6.804 1.00 0.00 N ATOM 124 CA LEU A 8 8.167 -6.145 6.295 1.00 0.00 C ATOM 125 C LEU A 8 7.489 -5.513 5.087 1.00 0.00 C ATOM 126 O LEU A 8 7.534 -4.298 4.900 1.00 0.00 O ATOM 127 CB LEU A 8 9.571 -6.613 5.923 1.00 0.00 C ATOM 128 CG LEU A 8 10.568 -6.619 7.079 1.00 0.00 C ATOM 129 CD1 LEU A 8 10.917 -5.197 7.489 1.00 0.00 C ATOM 130 CD2 LEU A 8 10.016 -7.398 8.263 1.00 0.00 C ATOM 0 H LEU A 8 7.714 -8.179 6.512 1.00 0.00 H new ATOM 0 HA LEU A 8 8.242 -5.394 7.081 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.506 -7.620 5.511 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.956 -5.970 5.132 1.00 0.00 H new ATOM 0 HG LEU A 8 11.479 -7.114 6.742 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.629 -5.221 8.314 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.360 -4.673 6.642 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.013 -4.677 7.805 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.743 -7.389 9.075 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.088 -6.937 8.601 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.821 -8.427 7.962 1.00 0.00 H new ATOM 142 N LEU A 9 6.860 -6.351 4.270 1.00 0.00 N ATOM 143 CA LEU A 9 6.167 -5.882 3.077 1.00 0.00 C ATOM 144 C LEU A 9 4.854 -5.208 3.443 1.00 0.00 C ATOM 145 O LEU A 9 4.528 -4.131 2.936 1.00 0.00 O ATOM 146 CB LEU A 9 5.913 -7.052 2.122 1.00 0.00 C ATOM 147 CG LEU A 9 5.113 -6.708 0.863 1.00 0.00 C ATOM 148 CD1 LEU A 9 5.970 -5.915 -0.113 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.587 -7.976 0.205 1.00 0.00 C ATOM 0 H LEU A 9 6.816 -7.360 4.413 1.00 0.00 H new ATOM 0 HA LEU A 9 6.800 -5.148 2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.874 -7.467 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.384 -7.835 2.666 1.00 0.00 H new ATOM 0 HG LEU A 9 4.262 -6.091 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.385 -5.679 -1.002 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.300 -4.990 0.360 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.840 -6.507 -0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.020 -7.714 -0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.424 -8.617 -0.071 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.939 -8.506 0.903 1.00 0.00 H new ATOM 161 N ILE A 10 4.101 -5.839 4.331 1.00 0.00 N ATOM 162 CA ILE A 10 2.827 -5.289 4.757 1.00 0.00 C ATOM 163 C ILE A 10 3.038 -4.035 5.594 1.00 0.00 C ATOM 164 O ILE A 10 2.268 -3.079 5.500 1.00 0.00 O ATOM 165 CB ILE A 10 1.993 -6.333 5.526 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.684 -7.504 4.600 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.699 -5.729 6.062 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.312 -8.762 5.336 1.00 0.00 C ATOM 0 H ILE A 10 4.349 -6.727 4.767 1.00 0.00 H new ATOM 0 HA ILE A 10 2.265 -5.014 3.864 1.00 0.00 H new ATOM 0 HB ILE A 10 2.572 -6.679 6.382 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.867 -7.226 3.934 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.553 -7.702 3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.136 -6.493 6.599 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.934 -4.908 6.740 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.101 -5.354 5.231 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.105 -9.556 4.618 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.137 -9.063 5.982 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.425 -8.580 5.942 1.00 0.00 H new ATOM 180 N GLU A 11 4.098 -4.028 6.392 1.00 0.00 N ATOM 181 CA GLU A 11 4.411 -2.866 7.212 1.00 0.00 C ATOM 182 C GLU A 11 4.691 -1.663 6.324 1.00 0.00 C ATOM 183 O GLU A 11 4.449 -0.527 6.716 1.00 0.00 O ATOM 184 CB GLU A 11 5.621 -3.139 8.100 1.00 0.00 C ATOM 185 CG GLU A 11 5.269 -3.772 9.437 1.00 0.00 C ATOM 186 CD GLU A 11 6.481 -4.336 10.153 1.00 0.00 C ATOM 187 OE1 GLU A 11 7.577 -3.751 10.015 1.00 0.00 O ATOM 188 OE2 GLU A 11 6.335 -5.361 10.851 1.00 0.00 O ATOM 0 H GLU A 11 4.750 -4.806 6.488 1.00 0.00 H new ATOM 0 HA GLU A 11 3.552 -2.656 7.849 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.310 -3.795 7.568 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.147 -2.202 8.279 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.790 -3.027 10.073 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.543 -4.569 9.277 1.00 0.00 H new ATOM 195 N SER A 12 5.189 -1.922 5.117 1.00 0.00 N ATOM 196 CA SER A 12 5.482 -0.853 4.173 1.00 0.00 C ATOM 197 C SER A 12 4.185 -0.250 3.659 1.00 0.00 C ATOM 198 O SER A 12 4.030 0.969 3.600 1.00 0.00 O ATOM 199 CB SER A 12 6.319 -1.379 3.006 1.00 0.00 C ATOM 200 OG SER A 12 7.301 -2.296 3.453 1.00 0.00 O ATOM 0 H SER A 12 5.396 -2.860 4.773 1.00 0.00 H new ATOM 0 HA SER A 12 6.056 -0.081 4.686 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.669 -1.864 2.278 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.801 -0.545 2.496 1.00 0.00 H new ATOM 0 HG SER A 12 6.873 -3.147 3.684 1.00 0.00 H new ATOM 206 N TYR A 13 3.245 -1.120 3.303 1.00 0.00 N ATOM 207 CA TYR A 13 1.947 -0.679 2.812 1.00 0.00 C ATOM 208 C TYR A 13 1.193 0.047 3.917 1.00 0.00 C ATOM 209 O TYR A 13 0.545 1.067 3.680 1.00 0.00 O ATOM 210 CB TYR A 13 1.129 -1.874 2.323 1.00 0.00 C ATOM 211 CG TYR A 13 -0.194 -1.488 1.702 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.248 -0.912 0.439 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.389 -1.697 2.380 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.456 -0.556 -0.131 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.600 -1.344 1.816 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.628 -0.774 0.561 1.00 0.00 C ATOM 217 OH TYR A 13 -3.832 -0.420 -0.003 1.00 0.00 O ATOM 0 H TYR A 13 3.359 -2.133 3.346 1.00 0.00 H new ATOM 0 HA TYR A 13 2.103 0.004 1.977 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.715 -2.430 1.592 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.945 -2.545 3.162 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.668 -0.740 -0.106 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.371 -2.143 3.364 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.481 -0.109 -1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.520 -1.514 2.356 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.560 -0.642 0.614 1.00 0.00 H new ATOM 227 N PHE A 14 1.292 -0.490 5.127 1.00 0.00 N ATOM 228 CA PHE A 14 0.631 0.094 6.286 1.00 0.00 C ATOM 229 C PHE A 14 1.288 1.418 6.670 1.00 0.00 C ATOM 230 O PHE A 14 0.609 2.415 6.918 1.00 0.00 O ATOM 231 CB PHE A 14 0.682 -0.889 7.462 1.00 0.00 C ATOM 232 CG PHE A 14 -0.192 -2.120 7.311 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.900 -2.375 6.138 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.298 -3.029 8.353 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.688 -3.504 6.016 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.085 -4.162 8.232 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.780 -4.399 7.063 1.00 0.00 C ATOM 0 H PHE A 14 1.827 -1.334 5.331 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.411 0.293 6.033 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.714 -1.210 7.602 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.386 -0.362 8.369 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.832 -1.681 5.313 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.241 -2.851 9.272 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.232 -3.686 5.101 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.155 -4.861 9.053 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.394 -5.282 6.968 1.00 0.00 H new ATOM 247 N LYS A 15 2.616 1.419 6.706 1.00 0.00 N ATOM 248 CA LYS A 15 3.373 2.617 7.047 1.00 0.00 C ATOM 249 C LYS A 15 3.146 3.707 6.009 1.00 0.00 C ATOM 250 O LYS A 15 2.923 4.867 6.352 1.00 0.00 O ATOM 251 CB LYS A 15 4.872 2.288 7.141 1.00 0.00 C ATOM 252 CG LYS A 15 5.350 1.772 8.505 1.00 0.00 C ATOM 253 CD LYS A 15 4.288 0.977 9.262 1.00 0.00 C ATOM 254 CE LYS A 15 4.918 -0.027 10.214 1.00 0.00 C ATOM 255 NZ LYS A 15 4.076 -0.249 11.422 1.00 0.00 N ATOM 0 H LYS A 15 3.191 0.602 6.503 1.00 0.00 H new ATOM 0 HA LYS A 15 3.026 2.979 8.015 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.110 1.540 6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.439 3.185 6.892 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.228 1.143 8.359 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.663 2.619 9.116 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.650 1.661 9.822 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.648 0.454 8.551 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.067 -0.974 9.696 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.903 0.329 10.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.540 -0.940 12.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.954 0.650 11.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.145 -0.613 11.134 1.00 0.00 H new ATOM 269 N ALA A 16 3.210 3.323 4.738 1.00 0.00 N ATOM 270 CA ALA A 16 3.021 4.262 3.641 1.00 0.00 C ATOM 271 C ALA A 16 1.628 4.879 3.659 1.00 0.00 C ATOM 272 O ALA A 16 1.460 6.050 3.325 1.00 0.00 O ATOM 273 CB ALA A 16 3.280 3.576 2.309 1.00 0.00 C ATOM 0 H ALA A 16 3.392 2.364 4.443 1.00 0.00 H new ATOM 0 HA ALA A 16 3.740 5.071 3.771 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.135 4.290 1.498 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.304 3.203 2.285 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.587 2.743 2.188 1.00 0.00 H new ATOM 279 N THR A 17 0.633 4.095 4.050 1.00 0.00 N ATOM 280 CA THR A 17 -0.735 4.592 4.106 1.00 0.00 C ATOM 281 C THR A 17 -0.884 5.621 5.220 1.00 0.00 C ATOM 282 O THR A 17 -1.676 6.558 5.114 1.00 0.00 O ATOM 283 CB THR A 17 -1.721 3.441 4.315 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.400 2.711 5.485 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.755 2.466 3.158 1.00 0.00 C ATOM 0 H THR A 17 0.745 3.121 4.331 1.00 0.00 H new ATOM 0 HA THR A 17 -0.961 5.072 3.154 1.00 0.00 H new ATOM 0 HB THR A 17 -2.701 3.911 4.401 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.532 3.009 5.829 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.474 1.675 3.370 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.050 2.990 2.249 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.766 2.030 3.020 1.00 0.00 H new ATOM 293 N GLU A 18 -0.119 5.438 6.292 1.00 0.00 N ATOM 294 CA GLU A 18 -0.166 6.346 7.432 1.00 0.00 C ATOM 295 C GLU A 18 0.590 7.643 7.148 1.00 0.00 C ATOM 296 O GLU A 18 0.106 8.733 7.452 1.00 0.00 O ATOM 297 CB GLU A 18 0.409 5.659 8.676 1.00 0.00 C ATOM 298 CG GLU A 18 -0.651 5.239 9.682 1.00 0.00 C ATOM 299 CD GLU A 18 -0.083 5.018 11.069 1.00 0.00 C ATOM 300 OE1 GLU A 18 1.014 4.428 11.175 1.00 0.00 O ATOM 301 OE2 GLU A 18 -0.734 5.433 12.050 1.00 0.00 O ATOM 0 H GLU A 18 0.542 4.668 6.395 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.210 6.603 7.613 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.974 4.780 8.367 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.112 6.335 9.162 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.426 6.004 9.728 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.129 4.322 9.339 1.00 0.00 H new ATOM 308 N MET A 19 1.779 7.517 6.575 1.00 0.00 N ATOM 309 CA MET A 19 2.608 8.674 6.262 1.00 0.00 C ATOM 310 C MET A 19 2.220 9.318 4.929 1.00 0.00 C ATOM 311 O MET A 19 2.624 10.445 4.640 1.00 0.00 O ATOM 312 CB MET A 19 4.079 8.259 6.230 1.00 0.00 C ATOM 313 CG MET A 19 4.454 7.380 5.047 1.00 0.00 C ATOM 314 SD MET A 19 6.233 7.136 4.900 1.00 0.00 S ATOM 315 CE MET A 19 6.340 5.353 5.033 1.00 0.00 C ATOM 0 H MET A 19 2.193 6.621 6.316 1.00 0.00 H new ATOM 0 HA MET A 19 2.447 9.417 7.043 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.698 9.156 6.212 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.315 7.728 7.152 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.966 6.411 5.150 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.076 7.831 4.130 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.374 5.039 4.889 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.000 5.041 6.020 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.712 4.893 4.270 1.00 0.00 H new ATOM 325 N ASN A 20 1.457 8.595 4.111 1.00 0.00 N ATOM 326 CA ASN A 20 1.037 9.088 2.799 1.00 0.00 C ATOM 327 C ASN A 20 2.206 9.027 1.822 1.00 0.00 C ATOM 328 O ASN A 20 2.377 9.908 0.978 1.00 0.00 O ATOM 329 CB ASN A 20 0.493 10.519 2.883 1.00 0.00 C ATOM 330 CG ASN A 20 -0.424 10.725 4.073 1.00 0.00 C ATOM 331 OD1 ASN A 20 -1.530 10.185 4.119 1.00 0.00 O ATOM 332 ND2 ASN A 20 0.031 11.509 5.042 1.00 0.00 N ATOM 0 H ASN A 20 1.115 7.660 4.335 1.00 0.00 H new ATOM 0 HA ASN A 20 0.232 8.447 2.441 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.327 11.218 2.946 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.049 10.752 1.967 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.542 11.685 5.867 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.954 11.936 4.962 1.00 0.00 H new ATOM 339 N LEU A 21 3.010 7.974 1.953 1.00 0.00 N ATOM 340 CA LEU A 21 4.176 7.767 1.097 1.00 0.00 C ATOM 341 C LEU A 21 3.774 7.784 -0.378 1.00 0.00 C ATOM 342 O LEU A 21 2.603 7.597 -0.708 1.00 0.00 O ATOM 343 CB LEU A 21 4.837 6.429 1.449 1.00 0.00 C ATOM 344 CG LEU A 21 6.336 6.326 1.147 1.00 0.00 C ATOM 345 CD1 LEU A 21 6.995 5.310 2.071 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.571 5.960 -0.318 1.00 0.00 C ATOM 0 H LEU A 21 2.873 7.244 2.652 1.00 0.00 H new ATOM 0 HA LEU A 21 4.885 8.578 1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.686 6.239 2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.321 5.637 0.907 1.00 0.00 H new ATOM 0 HG LEU A 21 6.791 7.300 1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.059 5.248 1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.862 5.621 3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.535 4.333 1.924 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.642 5.893 -0.509 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.103 4.999 -0.533 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.136 6.727 -0.959 1.00 0.00 H new ATOM 358 N ASN A 22 4.750 8.017 -1.260 1.00 0.00 N ATOM 359 CA ASN A 22 4.507 8.069 -2.709 1.00 0.00 C ATOM 360 C ASN A 22 3.566 6.955 -3.175 1.00 0.00 C ATOM 361 O ASN A 22 3.711 5.797 -2.782 1.00 0.00 O ATOM 362 CB ASN A 22 5.834 7.973 -3.466 1.00 0.00 C ATOM 363 CG ASN A 22 5.725 8.477 -4.891 1.00 0.00 C ATOM 364 OD1 ASN A 22 4.649 8.871 -5.342 1.00 0.00 O ATOM 365 ND2 ASN A 22 6.842 8.467 -5.609 1.00 0.00 N ATOM 0 H ASN A 22 5.723 8.174 -0.996 1.00 0.00 H new ATOM 0 HA ASN A 22 4.025 9.023 -2.925 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.593 8.549 -2.937 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.170 6.936 -3.475 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.830 8.795 -6.575 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.712 8.132 -5.195 1.00 0.00 H new ATOM 372 N ARG A 23 2.594 7.323 -4.005 1.00 0.00 N ATOM 373 CA ARG A 23 1.613 6.371 -4.521 1.00 0.00 C ATOM 374 C ARG A 23 2.279 5.185 -5.208 1.00 0.00 C ATOM 375 O ARG A 23 1.712 4.094 -5.263 1.00 0.00 O ATOM 376 CB ARG A 23 0.665 7.069 -5.498 1.00 0.00 C ATOM 377 CG ARG A 23 -0.690 6.391 -5.619 1.00 0.00 C ATOM 378 CD ARG A 23 -1.588 6.723 -4.439 1.00 0.00 C ATOM 379 NE ARG A 23 -3.002 6.527 -4.753 1.00 0.00 N ATOM 380 CZ ARG A 23 -3.743 7.400 -5.438 1.00 0.00 C ATOM 381 NH1 ARG A 23 -3.215 8.534 -5.884 1.00 0.00 N ATOM 382 NH2 ARG A 23 -5.020 7.134 -5.676 1.00 0.00 N ATOM 0 H ARG A 23 2.464 8.279 -4.336 1.00 0.00 H new ATOM 0 HA ARG A 23 1.048 5.990 -3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.519 8.100 -5.176 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.133 7.106 -6.482 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.173 6.705 -6.544 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.553 5.311 -5.681 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.316 6.097 -3.589 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.424 7.758 -4.139 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.450 5.670 -4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.233 8.745 -5.704 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.791 9.194 -6.407 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.432 6.265 -5.336 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.590 7.798 -6.199 1.00 0.00 H new ATOM 396 N ASP A 24 3.478 5.398 -5.735 1.00 0.00 N ATOM 397 CA ASP A 24 4.197 4.332 -6.419 1.00 0.00 C ATOM 398 C ASP A 24 4.630 3.247 -5.438 1.00 0.00 C ATOM 399 O ASP A 24 4.622 2.061 -5.770 1.00 0.00 O ATOM 400 CB ASP A 24 5.414 4.895 -7.158 1.00 0.00 C ATOM 401 CG ASP A 24 5.594 4.275 -8.530 1.00 0.00 C ATOM 402 OD1 ASP A 24 4.841 4.650 -9.454 1.00 0.00 O ATOM 403 OD2 ASP A 24 6.488 3.416 -8.681 1.00 0.00 O ATOM 0 H ASP A 24 3.969 6.291 -5.703 1.00 0.00 H new ATOM 0 HA ASP A 24 3.521 3.883 -7.147 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.306 5.975 -7.261 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.310 4.720 -6.563 1.00 0.00 H new ATOM 408 N PHE A 25 4.991 3.656 -4.227 1.00 0.00 N ATOM 409 CA PHE A 25 5.407 2.710 -3.202 1.00 0.00 C ATOM 410 C PHE A 25 4.185 1.993 -2.650 1.00 0.00 C ATOM 411 O PHE A 25 4.193 0.778 -2.461 1.00 0.00 O ATOM 412 CB PHE A 25 6.151 3.431 -2.076 1.00 0.00 C ATOM 413 CG PHE A 25 7.105 2.546 -1.325 1.00 0.00 C ATOM 414 CD1 PHE A 25 8.023 1.763 -2.006 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.082 2.496 0.059 1.00 0.00 C ATOM 416 CE1 PHE A 25 8.902 0.947 -1.320 1.00 0.00 C ATOM 417 CE2 PHE A 25 7.960 1.683 0.751 1.00 0.00 C ATOM 418 CZ PHE A 25 8.870 0.907 0.060 1.00 0.00 C ATOM 0 H PHE A 25 5.004 4.633 -3.933 1.00 0.00 H new ATOM 0 HA PHE A 25 6.085 1.980 -3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.702 4.272 -2.496 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.424 3.844 -1.377 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.052 1.791 -3.085 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.370 3.099 0.603 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.613 0.341 -1.862 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.934 1.655 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.556 0.270 0.598 1.00 0.00 H new ATOM 428 N ILE A 26 3.126 2.760 -2.419 1.00 0.00 N ATOM 429 CA ILE A 26 1.877 2.211 -1.914 1.00 0.00 C ATOM 430 C ILE A 26 1.319 1.188 -2.902 1.00 0.00 C ATOM 431 O ILE A 26 0.859 0.117 -2.507 1.00 0.00 O ATOM 432 CB ILE A 26 0.842 3.338 -1.666 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.347 4.272 -0.560 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.531 2.766 -1.304 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.382 5.387 -0.214 1.00 0.00 C ATOM 0 H ILE A 26 3.109 3.768 -2.575 1.00 0.00 H new ATOM 0 HA ILE A 26 2.076 1.715 -0.964 1.00 0.00 H new ATOM 0 HB ILE A 26 0.726 3.906 -2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.545 3.684 0.336 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.296 4.709 -0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.233 3.583 -1.137 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.891 2.140 -2.120 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.448 2.167 -0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.809 6.005 0.576 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.202 6.000 -1.097 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.560 4.959 0.129 1.00 0.00 H new ATOM 447 N GLU A 27 1.373 1.523 -4.185 1.00 0.00 N ATOM 448 CA GLU A 27 0.882 0.630 -5.224 1.00 0.00 C ATOM 449 C GLU A 27 1.861 -0.519 -5.442 1.00 0.00 C ATOM 450 O GLU A 27 1.463 -1.640 -5.756 1.00 0.00 O ATOM 451 CB GLU A 27 0.669 1.398 -6.531 1.00 0.00 C ATOM 452 CG GLU A 27 -0.589 0.988 -7.279 1.00 0.00 C ATOM 453 CD GLU A 27 -1.109 2.084 -8.188 1.00 0.00 C ATOM 454 OE1 GLU A 27 -0.935 3.273 -7.846 1.00 0.00 O ATOM 455 OE2 GLU A 27 -1.689 1.754 -9.243 1.00 0.00 O ATOM 0 H GLU A 27 1.751 2.405 -4.530 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.074 0.218 -4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.620 2.465 -6.312 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.533 1.244 -7.178 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.381 0.097 -7.872 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.363 0.719 -6.561 1.00 0.00 H new ATOM 462 N LEU A 28 3.143 -0.226 -5.264 1.00 0.00 N ATOM 463 CA LEU A 28 4.188 -1.224 -5.431 1.00 0.00 C ATOM 464 C LEU A 28 4.090 -2.280 -4.332 1.00 0.00 C ATOM 465 O LEU A 28 4.149 -3.479 -4.602 1.00 0.00 O ATOM 466 CB LEU A 28 5.563 -0.532 -5.427 1.00 0.00 C ATOM 467 CG LEU A 28 6.775 -1.416 -5.106 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.032 -0.848 -5.743 1.00 0.00 C ATOM 469 CD2 LEU A 28 6.953 -1.540 -3.600 1.00 0.00 C ATOM 0 H LEU A 28 3.484 0.699 -5.003 1.00 0.00 H new ATOM 0 HA LEU A 28 4.062 -1.732 -6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.720 -0.081 -6.407 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.533 0.282 -4.702 1.00 0.00 H new ATOM 0 HG LEU A 28 6.599 -2.409 -5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.882 -1.488 -5.505 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.903 -0.803 -6.824 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.214 0.155 -5.357 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.817 -2.170 -3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.110 -0.551 -3.170 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.060 -1.988 -3.164 1.00 0.00 H new ATOM 481 N ILE A 29 3.926 -1.827 -3.096 1.00 0.00 N ATOM 482 CA ILE A 29 3.805 -2.739 -1.972 1.00 0.00 C ATOM 483 C ILE A 29 2.481 -3.490 -2.044 1.00 0.00 C ATOM 484 O ILE A 29 2.388 -4.648 -1.640 1.00 0.00 O ATOM 485 CB ILE A 29 3.904 -1.997 -0.623 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.167 -1.135 -0.580 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.900 -2.989 0.528 1.00 0.00 C ATOM 488 CD1 ILE A 29 5.007 0.131 0.234 1.00 0.00 C ATOM 0 H ILE A 29 3.874 -0.839 -2.850 1.00 0.00 H new ATOM 0 HA ILE A 29 4.633 -3.446 -2.033 1.00 0.00 H new ATOM 0 HB ILE A 29 3.036 -1.345 -0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.985 -1.724 -0.165 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.451 -0.869 -1.598 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.970 -2.450 1.473 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.976 -3.566 0.507 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.751 -3.663 0.430 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.941 0.693 0.221 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.211 0.740 -0.194 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.754 -0.127 1.262 1.00 0.00 H new ATOM 500 N GLU A 30 1.462 -2.823 -2.576 1.00 0.00 N ATOM 501 CA GLU A 30 0.145 -3.429 -2.720 1.00 0.00 C ATOM 502 C GLU A 30 0.136 -4.395 -3.899 1.00 0.00 C ATOM 503 O GLU A 30 -0.567 -5.405 -3.884 1.00 0.00 O ATOM 504 CB GLU A 30 -0.921 -2.351 -2.917 1.00 0.00 C ATOM 505 CG GLU A 30 -2.324 -2.807 -2.552 1.00 0.00 C ATOM 506 CD GLU A 30 -3.370 -2.320 -3.535 1.00 0.00 C ATOM 507 OE1 GLU A 30 -3.811 -1.159 -3.405 1.00 0.00 O ATOM 508 OE2 GLU A 30 -3.749 -3.100 -4.435 1.00 0.00 O ATOM 0 H GLU A 30 1.524 -1.863 -2.914 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.083 -3.982 -1.809 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.662 -1.482 -2.313 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.912 -2.029 -3.958 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.349 -3.896 -2.511 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.572 -2.444 -1.554 1.00 0.00 H new ATOM 515 N ASN A 31 0.926 -4.074 -4.920 1.00 0.00 N ATOM 516 CA ASN A 31 1.017 -4.909 -6.109 1.00 0.00 C ATOM 517 C ASN A 31 1.744 -6.215 -5.807 1.00 0.00 C ATOM 518 O ASN A 31 1.485 -7.240 -6.439 1.00 0.00 O ATOM 519 CB ASN A 31 1.736 -4.153 -7.228 1.00 0.00 C ATOM 520 CG ASN A 31 0.794 -3.275 -8.030 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.379 -3.603 -8.208 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.305 -2.151 -8.519 1.00 0.00 N ATOM 0 H ASN A 31 1.512 -3.240 -4.946 1.00 0.00 H new ATOM 0 HA ASN A 31 0.005 -5.151 -6.433 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.525 -3.536 -6.798 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.218 -4.868 -7.895 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.719 -1.520 -9.067 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.283 -1.918 -8.347 1.00 0.00 H new ATOM 529 N GLU A 32 2.642 -6.181 -4.828 1.00 0.00 N ATOM 530 CA GLU A 32 3.386 -7.370 -4.437 1.00 0.00 C ATOM 531 C GLU A 32 2.523 -8.231 -3.531 1.00 0.00 C ATOM 532 O GLU A 32 2.402 -9.441 -3.725 1.00 0.00 O ATOM 533 CB GLU A 32 4.684 -6.987 -3.724 1.00 0.00 C ATOM 534 CG GLU A 32 5.740 -8.078 -3.756 1.00 0.00 C ATOM 535 CD GLU A 32 6.729 -7.968 -2.613 1.00 0.00 C ATOM 536 OE1 GLU A 32 7.392 -6.915 -2.501 1.00 0.00 O ATOM 537 OE2 GLU A 32 6.840 -8.933 -1.828 1.00 0.00 O ATOM 0 H GLU A 32 2.871 -5.344 -4.292 1.00 0.00 H new ATOM 0 HA GLU A 32 3.646 -7.934 -5.333 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.090 -6.086 -4.185 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.460 -6.740 -2.686 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.252 -9.052 -3.716 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.278 -8.030 -4.703 1.00 0.00 H new ATOM 544 N ILE A 33 1.902 -7.583 -2.555 1.00 0.00 N ATOM 545 CA ILE A 33 1.019 -8.262 -1.625 1.00 0.00 C ATOM 546 C ILE A 33 -0.186 -8.823 -2.376 1.00 0.00 C ATOM 547 O ILE A 33 -0.727 -9.867 -2.013 1.00 0.00 O ATOM 548 CB ILE A 33 0.553 -7.293 -0.514 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.762 -6.741 0.242 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.406 -7.971 0.459 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.470 -5.466 1.002 1.00 0.00 C ATOM 0 H ILE A 33 1.996 -6.581 -2.389 1.00 0.00 H new ATOM 0 HA ILE A 33 1.563 -9.083 -1.158 1.00 0.00 H new ATOM 0 HB ILE A 33 0.018 -6.473 -0.992 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.119 -7.497 0.941 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.569 -6.555 -0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.711 -7.258 1.225 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.285 -8.322 -0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 33 0.092 -8.819 0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.373 -5.133 1.514 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.142 -4.694 0.306 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.685 -5.651 1.735 1.00 0.00 H new ATOM 563 N LYS A 34 -0.592 -8.125 -3.436 1.00 0.00 N ATOM 564 CA LYS A 34 -1.720 -8.561 -4.247 1.00 0.00 C ATOM 565 C LYS A 34 -1.346 -9.803 -5.044 1.00 0.00 C ATOM 566 O LYS A 34 -2.082 -10.789 -5.060 1.00 0.00 O ATOM 567 CB LYS A 34 -2.160 -7.440 -5.188 1.00 0.00 C ATOM 568 CG LYS A 34 -3.218 -6.530 -4.586 1.00 0.00 C ATOM 569 CD LYS A 34 -4.599 -7.159 -4.653 1.00 0.00 C ATOM 570 CE LYS A 34 -5.625 -6.314 -3.919 1.00 0.00 C ATOM 571 NZ LYS A 34 -6.767 -7.132 -3.423 1.00 0.00 N ATOM 0 H LYS A 34 -0.156 -7.258 -3.750 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.551 -8.807 -3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.290 -6.843 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.548 -7.878 -6.107 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.966 -6.314 -3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.225 -5.578 -5.117 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.898 -7.275 -5.695 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.568 -8.158 -4.217 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.147 -5.811 -3.078 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.998 -5.536 -4.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.445 -6.518 -2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.240 -7.592 -4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.415 -7.858 -2.767 1.00 0.00 H new ATOM 585 N ARG A 35 -0.183 -9.754 -5.687 1.00 0.00 N ATOM 586 CA ARG A 35 0.304 -10.884 -6.467 1.00 0.00 C ATOM 587 C ARG A 35 0.697 -12.042 -5.548 1.00 0.00 C ATOM 588 O ARG A 35 0.716 -13.200 -5.966 1.00 0.00 O ATOM 589 CB ARG A 35 1.501 -10.465 -7.322 1.00 0.00 C ATOM 590 CG ARG A 35 1.652 -11.282 -8.596 1.00 0.00 C ATOM 591 CD ARG A 35 2.039 -10.410 -9.780 1.00 0.00 C ATOM 592 NE ARG A 35 2.725 -11.172 -10.822 1.00 0.00 N ATOM 593 CZ ARG A 35 2.132 -12.081 -11.597 1.00 0.00 C ATOM 594 NH1 ARG A 35 0.840 -12.353 -11.454 1.00 0.00 N ATOM 595 NH2 ARG A 35 2.837 -12.722 -12.518 1.00 0.00 N ATOM 0 H ARG A 35 0.438 -8.945 -5.683 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.499 -11.217 -7.124 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.399 -9.412 -7.585 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.411 -10.559 -6.730 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.410 -12.051 -8.447 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.715 -11.795 -8.813 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.144 -9.949 -10.198 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.685 -9.601 -9.438 1.00 0.00 H new ATOM 0 HE ARG A 35 3.720 -10.997 -10.965 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.291 -11.865 -10.746 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.396 -13.050 -12.052 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.830 -12.520 -12.632 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.387 -13.418 -13.112 1.00 0.00 H new ATOM 609 N ARG A 36 1.006 -11.719 -4.290 1.00 0.00 N ATOM 610 CA ARG A 36 1.394 -12.725 -3.309 1.00 0.00 C ATOM 611 C ARG A 36 0.176 -13.396 -2.664 1.00 0.00 C ATOM 612 O ARG A 36 0.324 -14.182 -1.728 1.00 0.00 O ATOM 613 CB ARG A 36 2.261 -12.080 -2.224 1.00 0.00 C ATOM 614 CG ARG A 36 3.736 -12.001 -2.591 1.00 0.00 C ATOM 615 CD ARG A 36 4.629 -12.387 -1.421 1.00 0.00 C ATOM 616 NE ARG A 36 4.909 -13.822 -1.399 1.00 0.00 N ATOM 617 CZ ARG A 36 5.607 -14.432 -0.441 1.00 0.00 C ATOM 618 NH1 ARG A 36 6.104 -13.741 0.580 1.00 0.00 N ATOM 619 NH2 ARG A 36 5.812 -15.741 -0.506 1.00 0.00 N ATOM 0 H ARG A 36 0.994 -10.765 -3.930 1.00 0.00 H new ATOM 0 HA ARG A 36 1.960 -13.496 -3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.890 -11.075 -2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.155 -12.648 -1.300 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.937 -12.661 -3.435 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.977 -10.988 -2.914 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.567 -11.835 -1.483 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.149 -12.096 -0.487 1.00 0.00 H new ATOM 0 HE ARG A 36 4.548 -14.392 -2.164 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.953 -12.734 0.636 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.637 -14.218 1.308 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.436 -16.278 -1.287 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.346 -16.211 0.225 1.00 0.00 H new ATOM 633 N SER A 37 -1.029 -13.085 -3.152 1.00 0.00 N ATOM 634 CA SER A 37 -2.245 -13.669 -2.596 1.00 0.00 C ATOM 635 C SER A 37 -2.390 -13.293 -1.126 1.00 0.00 C ATOM 636 O SER A 37 -2.880 -14.078 -0.315 1.00 0.00 O ATOM 637 CB SER A 37 -2.226 -15.191 -2.748 1.00 0.00 C ATOM 638 OG SER A 37 -3.539 -15.725 -2.714 1.00 0.00 O ATOM 0 H SER A 37 -1.184 -12.437 -3.924 1.00 0.00 H new ATOM 0 HA SER A 37 -3.099 -13.273 -3.146 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.745 -15.459 -3.689 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.630 -15.632 -1.949 1.00 0.00 H new ATOM 0 HG SER A 37 -3.985 -15.444 -1.888 1.00 0.00 H new ATOM 644 N LEU A 38 -1.943 -12.087 -0.794 1.00 0.00 N ATOM 645 CA LEU A 38 -2.003 -11.595 0.577 1.00 0.00 C ATOM 646 C LEU A 38 -2.775 -10.279 0.671 1.00 0.00 C ATOM 647 O LEU A 38 -2.697 -9.587 1.686 1.00 0.00 O ATOM 648 CB LEU A 38 -0.584 -11.408 1.110 1.00 0.00 C ATOM 649 CG LEU A 38 -0.446 -11.507 2.626 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.604 -12.949 3.079 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.896 -10.953 3.071 1.00 0.00 C ATOM 0 H LEU A 38 -1.534 -11.430 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.533 -12.331 1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.062 -12.157 0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.217 -10.433 0.790 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.235 -10.913 3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.503 -13.003 4.163 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.588 -13.316 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.166 -13.564 2.612 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.980 -11.030 4.155 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.698 -11.523 2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.974 -9.907 2.775 1.00 0.00 H new ATOM 663 N GLY A 39 -3.529 -9.932 -0.378 1.00 0.00 N ATOM 664 CA GLY A 39 -4.297 -8.697 -0.350 1.00 0.00 C ATOM 665 C GLY A 39 -5.280 -8.666 0.806 1.00 0.00 C ATOM 666 O GLY A 39 -5.644 -7.600 1.293 1.00 0.00 O ATOM 0 H GLY A 39 -3.619 -10.478 -1.235 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.617 -7.849 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.838 -8.585 -1.289 1.00 0.00 H new ATOM 670 N HIS A 40 -5.698 -9.841 1.263 1.00 0.00 N ATOM 671 CA HIS A 40 -6.624 -9.928 2.385 1.00 0.00 C ATOM 672 C HIS A 40 -6.011 -9.296 3.637 1.00 0.00 C ATOM 673 O HIS A 40 -6.728 -8.859 4.538 1.00 0.00 O ATOM 674 CB HIS A 40 -6.989 -11.387 2.661 1.00 0.00 C ATOM 675 CG HIS A 40 -5.806 -12.255 2.960 1.00 0.00 C ATOM 676 ND1 HIS A 40 -5.306 -13.180 2.068 1.00 0.00 N ATOM 677 CD2 HIS A 40 -5.021 -12.334 4.061 1.00 0.00 C ATOM 678 CE1 HIS A 40 -4.265 -13.791 2.607 1.00 0.00 C ATOM 679 NE2 HIS A 40 -4.072 -13.295 3.815 1.00 0.00 N ATOM 0 H HIS A 40 -5.412 -10.741 0.877 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.530 -9.381 2.125 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.680 -11.427 3.503 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.516 -11.791 1.796 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.123 -11.750 4.964 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.673 -14.564 2.139 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.336 -13.580 4.462 1.00 0.00 H new ATOM 688 N ILE A 41 -4.679 -9.253 3.684 1.00 0.00 N ATOM 689 CA ILE A 41 -3.965 -8.678 4.816 1.00 0.00 C ATOM 690 C ILE A 41 -4.049 -7.146 4.794 1.00 0.00 C ATOM 691 O ILE A 41 -4.053 -6.495 5.839 1.00 0.00 O ATOM 692 CB ILE A 41 -2.482 -9.154 4.821 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.908 -9.125 6.238 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.608 -8.339 3.866 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.682 -9.990 7.207 1.00 0.00 C ATOM 0 H ILE A 41 -4.074 -9.612 2.946 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.439 -9.025 5.734 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.475 -10.183 4.462 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.871 -9.458 6.211 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.903 -8.097 6.601 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.583 -8.709 3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.990 -8.437 2.850 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.627 -7.290 4.161 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.226 -9.927 8.195 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.714 -9.642 7.261 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.665 -11.025 6.865 1.00 0.00 H new