USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 328 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 ASN : amide:sc= -9.24! C(o=-9.2!,f=-24!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.818 X(o=-0.82,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -0.0452 (180deg=-0.303) USER MOD Single : A 20 HIS : no HE2:sc= -0.564 X(o=-0.56,f=-0.3) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -118:sc= 0.0364 (180deg=-0.192) USER MOD Single : A 29 HIS : no HD1:sc= -3.9 K(o=-3.9,f=-3.2) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -84:sc= 1.25 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00122 USER MOD Single : A 49 CYS SG : rot 61:sc= 0.581 USER MOD Single : A 50 GLN : amide:sc=-0.00872 X(o=-0.0087,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -162:sc= -0.0249 (180deg=-0.585) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.394 -7.876 -4.963 1.00 0.00 N ATOM 116 CA TRP A 11 2.937 -9.083 -5.562 1.00 0.00 C ATOM 117 C TRP A 11 2.524 -9.106 -7.035 1.00 0.00 C ATOM 118 O TRP A 11 1.792 -8.230 -7.492 1.00 0.00 O ATOM 119 CB TRP A 11 2.486 -10.327 -4.795 1.00 0.00 C ATOM 120 CG TRP A 11 2.925 -10.349 -3.330 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.312 -9.316 -2.569 1.00 0.00 C ATOM 122 CD2 TRP A 11 3.008 -11.508 -2.474 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.637 -9.722 -1.291 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.446 -11.098 -1.232 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.723 -12.859 -2.742 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.638 -11.976 -0.158 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.920 -13.724 -1.658 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.360 -13.326 -0.401 1.00 0.00 C ATOM 0 HA TRP A 11 4.026 -9.086 -5.505 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.399 -10.394 -4.839 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.880 -11.212 -5.295 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.363 -8.294 -2.913 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.958 -9.123 -0.530 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.380 -13.202 -3.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.982 -11.630 0.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.716 -14.774 -1.809 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.487 -14.056 0.385 1.00 0.00 H new ATOM 139 N ASN A 12 3.012 -10.118 -7.738 1.00 0.00 N ATOM 140 CA ASN A 12 2.703 -10.267 -9.150 1.00 0.00 C ATOM 141 C ASN A 12 1.974 -11.593 -9.371 1.00 0.00 C ATOM 142 O ASN A 12 2.090 -12.512 -8.561 1.00 0.00 O ATOM 143 CB ASN A 12 3.978 -10.282 -9.994 1.00 0.00 C ATOM 144 CG ASN A 12 4.787 -11.556 -9.744 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.516 -12.326 -8.837 1.00 0.00 O ATOM 146 ND2 ASN A 12 5.792 -11.735 -10.596 1.00 0.00 N ATOM 0 H ASN A 12 3.619 -10.843 -7.356 1.00 0.00 H new ATOM 0 HA ASN A 12 2.082 -9.423 -9.450 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.720 -10.213 -11.051 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.586 -9.409 -9.757 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.391 -12.556 -10.513 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.964 -11.051 -11.333 1.00 0.00 H new ATOM 153 N GLU A 13 1.238 -11.652 -10.471 1.00 0.00 N ATOM 154 CA GLU A 13 0.490 -12.851 -10.809 1.00 0.00 C ATOM 155 C GLU A 13 1.306 -14.099 -10.466 1.00 0.00 C ATOM 156 O GLU A 13 0.818 -14.993 -9.776 1.00 0.00 O ATOM 157 CB GLU A 13 0.087 -12.848 -12.285 1.00 0.00 C ATOM 158 CG GLU A 13 -1.435 -12.868 -12.437 1.00 0.00 C ATOM 159 CD GLU A 13 -1.841 -12.743 -13.907 1.00 0.00 C ATOM 160 OE1 GLU A 13 -1.571 -13.708 -14.655 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.412 -11.686 -14.250 1.00 0.00 O ATOM 0 H GLU A 13 1.144 -10.888 -11.140 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.425 -12.864 -10.217 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.494 -11.963 -12.775 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.518 -13.716 -12.785 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.833 -13.795 -12.024 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.872 -12.050 -11.864 1.00 0.00 H new ATOM 168 N LYS A 14 2.534 -14.120 -10.964 1.00 0.00 N ATOM 169 CA LYS A 14 3.421 -15.244 -10.718 1.00 0.00 C ATOM 170 C LYS A 14 3.394 -15.594 -9.229 1.00 0.00 C ATOM 171 O LYS A 14 3.282 -16.764 -8.865 1.00 0.00 O ATOM 172 CB LYS A 14 4.823 -14.947 -11.255 1.00 0.00 C ATOM 173 CG LYS A 14 5.020 -15.558 -12.644 1.00 0.00 C ATOM 174 CD LYS A 14 6.176 -14.882 -13.382 1.00 0.00 C ATOM 175 CE LYS A 14 6.564 -15.671 -14.634 1.00 0.00 C ATOM 176 NZ LYS A 14 5.789 -15.200 -15.804 1.00 0.00 N ATOM 0 H LYS A 14 2.935 -13.377 -11.536 1.00 0.00 H new ATOM 0 HA LYS A 14 3.077 -16.126 -11.259 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.977 -13.869 -11.303 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.571 -15.345 -10.569 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.219 -16.626 -12.551 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.103 -15.454 -13.224 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.890 -13.868 -13.661 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.037 -14.800 -12.719 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.631 -15.557 -14.827 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.381 -16.733 -14.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.064 -15.746 -16.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.773 -15.331 -15.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.984 -14.191 -15.966 1.00 0.00 H new ATOM 190 N GLU A 15 3.499 -14.559 -8.409 1.00 0.00 N ATOM 191 CA GLU A 15 3.488 -14.743 -6.967 1.00 0.00 C ATOM 192 C GLU A 15 2.096 -15.169 -6.497 1.00 0.00 C ATOM 193 O GLU A 15 1.951 -16.178 -5.808 1.00 0.00 O ATOM 194 CB GLU A 15 3.944 -13.471 -6.249 1.00 0.00 C ATOM 195 CG GLU A 15 5.418 -13.177 -6.537 1.00 0.00 C ATOM 196 CD GLU A 15 5.671 -11.670 -6.615 1.00 0.00 C ATOM 197 OE1 GLU A 15 5.197 -10.967 -5.697 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.333 -11.255 -7.591 1.00 0.00 O ATOM 0 H GLU A 15 3.592 -13.590 -8.715 1.00 0.00 H new ATOM 0 HA GLU A 15 4.193 -15.535 -6.716 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.332 -12.628 -6.571 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.795 -13.582 -5.175 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.039 -13.614 -5.755 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.710 -13.648 -7.476 1.00 0.00 H new ATOM 205 N LEU A 16 1.106 -14.379 -6.888 1.00 0.00 N ATOM 206 CA LEU A 16 -0.269 -14.661 -6.515 1.00 0.00 C ATOM 207 C LEU A 16 -0.585 -16.127 -6.822 1.00 0.00 C ATOM 208 O LEU A 16 -0.777 -16.928 -5.909 1.00 0.00 O ATOM 209 CB LEU A 16 -1.221 -13.672 -7.190 1.00 0.00 C ATOM 210 CG LEU A 16 -1.313 -12.286 -6.550 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.777 -12.383 -5.095 1.00 0.00 C ATOM 212 CD2 LEU A 16 0.013 -11.534 -6.679 1.00 0.00 C ATOM 0 H LEU A 16 1.230 -13.543 -7.460 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.410 -14.521 -5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.911 -13.551 -8.228 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.219 -14.111 -7.204 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.065 -11.710 -7.090 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.834 -11.384 -4.664 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.761 -12.851 -5.057 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.067 -12.984 -4.526 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.079 -10.552 -6.216 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.801 -12.098 -6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.263 -11.416 -7.733 1.00 0.00 H new ATOM 224 N GLN A 17 -0.630 -16.432 -8.111 1.00 0.00 N ATOM 225 CA GLN A 17 -0.919 -17.786 -8.549 1.00 0.00 C ATOM 226 C GLN A 17 -0.178 -18.798 -7.673 1.00 0.00 C ATOM 227 O GLN A 17 -0.733 -19.834 -7.310 1.00 0.00 O ATOM 228 CB GLN A 17 -0.561 -17.973 -10.025 1.00 0.00 C ATOM 229 CG GLN A 17 0.956 -18.031 -10.218 1.00 0.00 C ATOM 230 CD GLN A 17 1.312 -18.296 -11.682 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.459 -18.386 -12.549 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.618 -18.415 -11.908 1.00 0.00 N ATOM 0 H GLN A 17 -0.471 -15.764 -8.865 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.990 -17.960 -8.444 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.014 -18.891 -10.399 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.975 -17.152 -10.610 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.404 -17.091 -9.896 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.376 -18.816 -9.590 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.279 -18.329 -11.136 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.958 -18.592 -12.853 1.00 0.00 H new ATOM 241 N LYS A 18 1.064 -18.462 -7.358 1.00 0.00 N ATOM 242 CA LYS A 18 1.887 -19.328 -6.531 1.00 0.00 C ATOM 243 C LYS A 18 1.259 -19.446 -5.141 1.00 0.00 C ATOM 244 O LYS A 18 1.159 -20.542 -4.591 1.00 0.00 O ATOM 245 CB LYS A 18 3.335 -18.834 -6.511 1.00 0.00 C ATOM 246 CG LYS A 18 4.117 -19.382 -7.706 1.00 0.00 C ATOM 247 CD LYS A 18 5.624 -19.230 -7.491 1.00 0.00 C ATOM 248 CE LYS A 18 6.241 -18.320 -8.555 1.00 0.00 C ATOM 249 NZ LYS A 18 6.095 -18.922 -9.899 1.00 0.00 N ATOM 0 H LYS A 18 1.521 -17.602 -7.661 1.00 0.00 H new ATOM 0 HA LYS A 18 1.923 -20.333 -6.952 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.352 -17.744 -6.530 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.816 -19.144 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.871 -20.434 -7.855 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.820 -18.854 -8.612 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.814 -18.817 -6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.100 -20.210 -7.525 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.757 -17.344 -8.533 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.296 -18.157 -8.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.840 -18.557 -10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.179 -19.956 -9.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.163 -18.677 -10.290 1.00 0.00 H new ATOM 263 N LEU A 19 0.851 -18.302 -4.612 1.00 0.00 N ATOM 264 CA LEU A 19 0.235 -18.262 -3.296 1.00 0.00 C ATOM 265 C LEU A 19 -1.072 -19.058 -3.326 1.00 0.00 C ATOM 266 O LEU A 19 -1.260 -19.980 -2.534 1.00 0.00 O ATOM 267 CB LEU A 19 0.064 -16.816 -2.828 1.00 0.00 C ATOM 268 CG LEU A 19 -0.892 -16.601 -1.652 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.348 -17.249 -0.377 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.192 -15.113 -1.456 1.00 0.00 C ATOM 0 H LEU A 19 0.935 -17.395 -5.071 1.00 0.00 H new ATOM 0 HA LEU A 19 0.881 -18.737 -2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.043 -16.426 -2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.288 -16.221 -3.671 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.837 -17.093 -1.885 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.046 -17.081 0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.226 -18.320 -0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.617 -16.808 -0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.873 -14.987 -0.615 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.264 -14.578 -1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.653 -14.713 -2.359 1.00 0.00 H new ATOM 282 N HIS A 20 -1.942 -18.672 -4.248 1.00 0.00 N ATOM 283 CA HIS A 20 -3.225 -19.337 -4.391 1.00 0.00 C ATOM 284 C HIS A 20 -3.004 -20.819 -4.699 1.00 0.00 C ATOM 285 O HIS A 20 -3.466 -21.687 -3.960 1.00 0.00 O ATOM 286 CB HIS A 20 -4.087 -18.635 -5.443 1.00 0.00 C ATOM 287 CG HIS A 20 -4.441 -17.209 -5.095 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.747 -16.762 -5.005 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.646 -16.137 -4.814 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.728 -15.476 -4.686 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.425 -15.090 -4.568 1.00 0.00 N ATOM 0 H HIS A 20 -1.783 -17.907 -4.903 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.777 -19.275 -3.453 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.559 -18.645 -6.396 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.007 -19.203 -5.582 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.583 -17.326 -5.158 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.566 -16.139 -4.795 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.592 -14.844 -4.544 1.00 0.00 H new ATOM 299 N CYS A 21 -2.296 -21.064 -5.792 1.00 0.00 N ATOM 300 CA CYS A 21 -2.007 -22.426 -6.207 1.00 0.00 C ATOM 301 C CYS A 21 -1.604 -23.230 -4.970 1.00 0.00 C ATOM 302 O CYS A 21 -2.353 -24.094 -4.515 1.00 0.00 O ATOM 303 CB CYS A 21 -0.930 -22.470 -7.293 1.00 0.00 C ATOM 304 SG CYS A 21 -0.731 -24.182 -7.908 1.00 0.00 S ATOM 0 H CYS A 21 -1.914 -20.342 -6.403 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.897 -22.870 -6.653 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.204 -21.809 -8.115 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.016 -22.106 -6.893 1.00 0.00 H new ATOM 0 HG CYS A 21 0.184 -24.208 -8.831 1.00 0.00 H new ATOM 310 N ALA A 22 -0.421 -22.918 -4.460 1.00 0.00 N ATOM 311 CA ALA A 22 0.091 -23.601 -3.284 1.00 0.00 C ATOM 312 C ALA A 22 -1.015 -23.692 -2.231 1.00 0.00 C ATOM 313 O ALA A 22 -1.333 -24.779 -1.751 1.00 0.00 O ATOM 314 CB ALA A 22 1.330 -22.867 -2.767 1.00 0.00 C ATOM 0 H ALA A 22 0.197 -22.201 -4.840 1.00 0.00 H new ATOM 0 HA ALA A 22 0.394 -24.618 -3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.714 -23.379 -1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.096 -22.855 -3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.063 -21.843 -2.505 1.00 0.00 H new ATOM 320 N PHE A 23 -1.572 -22.535 -1.902 1.00 0.00 N ATOM 321 CA PHE A 23 -2.636 -22.471 -0.914 1.00 0.00 C ATOM 322 C PHE A 23 -3.744 -23.475 -1.236 1.00 0.00 C ATOM 323 O PHE A 23 -4.383 -24.011 -0.331 1.00 0.00 O ATOM 324 CB PHE A 23 -3.214 -21.055 -0.971 1.00 0.00 C ATOM 325 CG PHE A 23 -4.613 -20.930 -0.365 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.710 -21.192 -1.125 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.760 -20.556 0.934 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.008 -21.075 -0.563 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.059 -20.440 1.497 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.155 -20.702 0.737 1.00 0.00 C ATOM 0 H PHE A 23 -1.306 -21.635 -2.302 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.242 -22.710 0.074 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.540 -20.377 -0.447 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.249 -20.729 -2.011 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.593 -21.489 -2.157 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.889 -20.347 1.538 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.879 -21.282 -1.167 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.176 -20.144 2.529 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.143 -20.614 1.165 1.00 0.00 H new ATOM 340 N ALA A 24 -3.939 -23.700 -2.527 1.00 0.00 N ATOM 341 CA ALA A 24 -4.959 -24.630 -2.979 1.00 0.00 C ATOM 342 C ALA A 24 -4.395 -26.052 -2.951 1.00 0.00 C ATOM 343 O ALA A 24 -4.962 -26.936 -2.310 1.00 0.00 O ATOM 344 CB ALA A 24 -5.441 -24.222 -4.373 1.00 0.00 C ATOM 0 H ALA A 24 -3.407 -23.254 -3.275 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.823 -24.604 -2.315 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.206 -24.920 -4.712 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.859 -23.216 -4.333 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.601 -24.239 -5.068 1.00 0.00 H new ATOM 350 N SER A 25 -3.286 -26.229 -3.654 1.00 0.00 N ATOM 351 CA SER A 25 -2.639 -27.528 -3.717 1.00 0.00 C ATOM 352 C SER A 25 -2.394 -28.060 -2.304 1.00 0.00 C ATOM 353 O SER A 25 -2.840 -29.155 -1.963 1.00 0.00 O ATOM 354 CB SER A 25 -1.321 -27.450 -4.491 1.00 0.00 C ATOM 355 OG SER A 25 -0.982 -28.695 -5.095 1.00 0.00 O ATOM 0 H SER A 25 -2.819 -25.494 -4.185 1.00 0.00 H new ATOM 0 HA SER A 25 -3.300 -28.214 -4.247 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.398 -26.682 -5.261 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.522 -27.145 -3.816 1.00 0.00 H new ATOM 0 HG SER A 25 -0.136 -28.603 -5.581 1.00 0.00 H new ATOM 361 N LEU A 26 -1.686 -27.262 -1.519 1.00 0.00 N ATOM 362 CA LEU A 26 -1.377 -27.639 -0.151 1.00 0.00 C ATOM 363 C LEU A 26 -2.617 -27.437 0.722 1.00 0.00 C ATOM 364 O LEU A 26 -3.420 -26.540 0.468 1.00 0.00 O ATOM 365 CB LEU A 26 -0.144 -26.883 0.348 1.00 0.00 C ATOM 366 CG LEU A 26 1.195 -27.307 -0.259 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.140 -26.112 -0.394 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.824 -28.448 0.544 1.00 0.00 C ATOM 0 H LEU A 26 -1.317 -26.355 -1.805 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.118 -28.696 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.289 -25.821 0.151 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.083 -27.001 1.430 1.00 0.00 H new ATOM 0 HG LEU A 26 1.009 -27.685 -1.265 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.084 -26.442 -0.828 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.686 -25.361 -1.040 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.324 -25.681 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.775 -28.730 0.092 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.993 -28.121 1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.153 -29.307 0.543 1.00 0.00 H new ATOM 380 N PRO A 27 -2.738 -28.307 1.760 1.00 0.00 N ATOM 381 CA PRO A 27 -3.867 -28.233 2.672 1.00 0.00 C ATOM 382 C PRO A 27 -3.717 -27.053 3.634 1.00 0.00 C ATOM 383 O PRO A 27 -2.602 -26.626 3.930 1.00 0.00 O ATOM 384 CB PRO A 27 -3.890 -29.578 3.380 1.00 0.00 C ATOM 385 CG PRO A 27 -2.507 -30.178 3.180 1.00 0.00 C ATOM 386 CD PRO A 27 -1.807 -29.382 2.091 1.00 0.00 C ATOM 0 HA PRO A 27 -4.812 -28.052 2.159 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.114 -29.458 4.440 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.661 -30.226 2.963 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.936 -30.139 4.108 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.584 -31.228 2.896 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.854 -28.986 2.441 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.594 -30.003 1.221 1.00 0.00 H new ATOM 394 N LYS A 28 -4.857 -26.560 4.096 1.00 0.00 N ATOM 395 CA LYS A 28 -4.867 -25.437 5.019 1.00 0.00 C ATOM 396 C LYS A 28 -4.888 -25.964 6.455 1.00 0.00 C ATOM 397 O LYS A 28 -4.696 -25.203 7.402 1.00 0.00 O ATOM 398 CB LYS A 28 -6.022 -24.488 4.696 1.00 0.00 C ATOM 399 CG LYS A 28 -5.819 -23.821 3.334 1.00 0.00 C ATOM 400 CD LYS A 28 -6.126 -24.796 2.195 1.00 0.00 C ATOM 401 CE LYS A 28 -6.957 -24.119 1.103 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.325 -23.836 1.592 1.00 0.00 N ATOM 0 H LYS A 28 -5.780 -26.917 3.849 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.958 -24.845 4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.962 -25.040 4.698 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.098 -23.725 5.471 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.465 -22.947 3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.792 -23.467 3.248 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.194 -25.169 1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.666 -25.659 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.476 -23.191 0.794 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.005 -24.761 0.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.015 -24.361 1.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.407 -24.132 2.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.516 -22.817 1.517 1.00 0.00 H new ATOM 416 N HIS A 29 -5.121 -27.263 6.572 1.00 0.00 N ATOM 417 CA HIS A 29 -5.169 -27.900 7.877 1.00 0.00 C ATOM 418 C HIS A 29 -3.746 -28.152 8.378 1.00 0.00 C ATOM 419 O HIS A 29 -3.541 -28.446 9.555 1.00 0.00 O ATOM 420 CB HIS A 29 -6.015 -29.175 7.828 1.00 0.00 C ATOM 421 CG HIS A 29 -5.565 -30.171 6.786 1.00 0.00 C ATOM 422 ND1 HIS A 29 -6.338 -30.508 5.689 1.00 0.00 N ATOM 423 CD2 HIS A 29 -4.415 -30.897 6.685 1.00 0.00 C ATOM 424 CE1 HIS A 29 -5.674 -31.399 4.967 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.483 -31.639 5.586 1.00 0.00 N ATOM 0 H HIS A 29 -5.279 -27.892 5.784 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.656 -27.237 8.592 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.990 -29.653 8.807 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.052 -28.903 7.632 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.589 -30.873 7.381 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.016 -31.855 4.050 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.763 -32.283 5.259 1.00 0.00 H new ATOM 433 N LYS A 30 -2.799 -28.027 7.460 1.00 0.00 N ATOM 434 CA LYS A 30 -1.400 -28.238 7.794 1.00 0.00 C ATOM 435 C LYS A 30 -0.946 -27.154 8.773 1.00 0.00 C ATOM 436 O LYS A 30 -1.549 -26.084 8.845 1.00 0.00 O ATOM 437 CB LYS A 30 -0.552 -28.313 6.523 1.00 0.00 C ATOM 438 CG LYS A 30 -0.117 -29.752 6.238 1.00 0.00 C ATOM 439 CD LYS A 30 1.026 -29.788 5.222 1.00 0.00 C ATOM 440 CE LYS A 30 1.435 -31.229 4.909 1.00 0.00 C ATOM 441 NZ LYS A 30 1.130 -31.559 3.499 1.00 0.00 N ATOM 0 H LYS A 30 -2.973 -27.782 6.485 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.267 -29.197 8.295 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.122 -27.928 5.678 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.327 -27.678 6.630 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.200 -30.230 7.165 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.964 -30.323 5.858 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.718 -29.286 4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.883 -29.240 5.613 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.501 -31.360 5.097 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.908 -31.915 5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.414 -32.540 3.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.109 -31.453 3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.653 -30.916 2.871 1.00 0.00 H new ATOM 455 N PRO A 31 0.141 -27.477 9.524 1.00 0.00 N ATOM 456 CA PRO A 31 0.684 -26.543 10.496 1.00 0.00 C ATOM 457 C PRO A 31 1.453 -25.416 9.804 1.00 0.00 C ATOM 458 O PRO A 31 1.019 -24.265 9.817 1.00 0.00 O ATOM 459 CB PRO A 31 1.560 -27.388 11.407 1.00 0.00 C ATOM 460 CG PRO A 31 1.846 -28.669 10.639 1.00 0.00 C ATOM 461 CD PRO A 31 0.881 -28.734 9.466 1.00 0.00 C ATOM 0 HA PRO A 31 -0.091 -26.035 11.070 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.484 -26.866 11.654 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.053 -27.602 12.348 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.877 -28.680 10.286 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.721 -29.538 11.285 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.414 -28.837 8.520 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.213 -29.591 9.550 1.00 0.00 H new ATOM 469 N GLY A 32 2.581 -25.786 9.217 1.00 0.00 N ATOM 470 CA GLY A 32 3.414 -24.820 8.521 1.00 0.00 C ATOM 471 C GLY A 32 2.891 -24.563 7.107 1.00 0.00 C ATOM 472 O GLY A 32 3.655 -24.597 6.143 1.00 0.00 O ATOM 0 H GLY A 32 2.938 -26.741 9.209 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.436 -23.884 9.080 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.439 -25.187 8.472 1.00 0.00 H new ATOM 476 N PHE A 33 1.593 -24.312 7.027 1.00 0.00 N ATOM 477 CA PHE A 33 0.959 -24.049 5.746 1.00 0.00 C ATOM 478 C PHE A 33 1.664 -22.909 5.009 1.00 0.00 C ATOM 479 O PHE A 33 1.957 -23.021 3.819 1.00 0.00 O ATOM 480 CB PHE A 33 -0.485 -23.636 6.038 1.00 0.00 C ATOM 481 CG PHE A 33 -1.284 -23.245 4.793 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.440 -24.137 3.778 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.839 -22.007 4.702 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.182 -23.774 2.622 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.580 -21.644 3.546 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.736 -22.536 2.531 1.00 0.00 C ATOM 0 H PHE A 33 0.963 -24.285 7.828 1.00 0.00 H new ATOM 0 HA PHE A 33 1.009 -24.938 5.117 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.993 -24.459 6.540 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.478 -22.795 6.732 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.000 -25.121 3.851 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.716 -21.300 5.509 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.306 -24.482 1.816 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.019 -20.660 3.473 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.300 -22.261 1.652 1.00 0.00 H new ATOM 496 N TRP A 34 1.917 -21.837 5.746 1.00 0.00 N ATOM 497 CA TRP A 34 2.582 -20.677 5.177 1.00 0.00 C ATOM 498 C TRP A 34 3.955 -21.122 4.668 1.00 0.00 C ATOM 499 O TRP A 34 4.344 -20.789 3.549 1.00 0.00 O ATOM 500 CB TRP A 34 2.663 -19.537 6.194 1.00 0.00 C ATOM 501 CG TRP A 34 1.320 -18.862 6.479 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.730 -18.667 7.666 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.418 -18.296 5.505 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.481 -18.020 7.529 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.677 -17.787 6.173 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.525 -18.217 4.105 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.749 -17.163 5.524 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.555 -17.590 3.471 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.665 -17.072 4.129 1.00 0.00 C ATOM 0 H TRP A 34 1.673 -21.748 6.732 1.00 0.00 H new ATOM 0 HA TRP A 34 2.011 -20.278 4.338 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.069 -19.925 7.128 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.365 -18.787 5.829 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.150 -18.977 8.612 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.116 -17.760 8.284 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.372 -18.609 3.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.595 -16.773 6.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.523 -17.503 2.395 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.458 -16.602 3.567 1.00 0.00 H new ATOM 520 N SER A 35 4.651 -21.868 5.513 1.00 0.00 N ATOM 521 CA SER A 35 5.972 -22.362 5.163 1.00 0.00 C ATOM 522 C SER A 35 5.903 -23.162 3.861 1.00 0.00 C ATOM 523 O SER A 35 6.837 -23.134 3.061 1.00 0.00 O ATOM 524 CB SER A 35 6.554 -23.223 6.286 1.00 0.00 C ATOM 525 OG SER A 35 6.291 -24.609 6.086 1.00 0.00 O ATOM 0 H SER A 35 4.325 -22.143 6.440 1.00 0.00 H new ATOM 0 HA SER A 35 6.631 -21.505 5.021 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.631 -23.063 6.345 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.132 -22.908 7.240 1.00 0.00 H new ATOM 0 HG SER A 35 5.397 -24.824 6.424 1.00 0.00 H new ATOM 531 N GLU A 36 4.789 -23.858 3.690 1.00 0.00 N ATOM 532 CA GLU A 36 4.586 -24.665 2.499 1.00 0.00 C ATOM 533 C GLU A 36 4.338 -23.767 1.285 1.00 0.00 C ATOM 534 O GLU A 36 5.122 -23.768 0.337 1.00 0.00 O ATOM 535 CB GLU A 36 3.433 -25.652 2.695 1.00 0.00 C ATOM 536 CG GLU A 36 3.788 -26.707 3.745 1.00 0.00 C ATOM 537 CD GLU A 36 2.905 -27.947 3.596 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.772 -27.780 3.095 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.383 -29.034 3.986 1.00 0.00 O ATOM 0 H GLU A 36 4.017 -23.880 4.357 1.00 0.00 H new ATOM 0 HA GLU A 36 5.491 -25.245 2.319 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.537 -25.114 3.004 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.202 -26.140 1.748 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.836 -26.988 3.643 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.666 -26.287 4.743 1.00 0.00 H new ATOM 546 N VAL A 37 3.244 -23.022 1.353 1.00 0.00 N ATOM 547 CA VAL A 37 2.883 -22.121 0.272 1.00 0.00 C ATOM 548 C VAL A 37 4.067 -21.202 -0.037 1.00 0.00 C ATOM 549 O VAL A 37 4.181 -20.683 -1.146 1.00 0.00 O ATOM 550 CB VAL A 37 1.609 -21.354 0.633 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.565 -22.286 1.251 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.920 -20.183 1.567 1.00 0.00 C ATOM 0 H VAL A 37 2.596 -23.024 2.141 1.00 0.00 H new ATOM 0 HA VAL A 37 2.662 -22.683 -0.636 1.00 0.00 H new ATOM 0 HB VAL A 37 1.191 -20.946 -0.287 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.331 -21.716 1.498 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.310 -23.071 0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.970 -22.736 2.157 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.997 -19.655 1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.373 -20.560 2.484 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.612 -19.499 1.075 1.00 0.00 H new ATOM 562 N ALA A 38 4.918 -21.029 0.964 1.00 0.00 N ATOM 563 CA ALA A 38 6.088 -20.182 0.813 1.00 0.00 C ATOM 564 C ALA A 38 7.134 -20.910 -0.035 1.00 0.00 C ATOM 565 O ALA A 38 7.988 -20.277 -0.653 1.00 0.00 O ATOM 566 CB ALA A 38 6.622 -19.798 2.194 1.00 0.00 C ATOM 0 H ALA A 38 4.820 -21.461 1.883 1.00 0.00 H new ATOM 0 HA ALA A 38 5.829 -19.259 0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.500 -19.162 2.081 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.852 -19.258 2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.895 -20.700 2.742 1.00 0.00 H new ATOM 572 N ALA A 39 7.032 -22.232 -0.036 1.00 0.00 N ATOM 573 CA ALA A 39 7.958 -23.053 -0.797 1.00 0.00 C ATOM 574 C ALA A 39 7.853 -22.692 -2.280 1.00 0.00 C ATOM 575 O ALA A 39 8.851 -22.346 -2.911 1.00 0.00 O ATOM 576 CB ALA A 39 7.664 -24.531 -0.534 1.00 0.00 C ATOM 0 H ALA A 39 6.322 -22.754 0.478 1.00 0.00 H new ATOM 0 HA ALA A 39 8.985 -22.864 -0.484 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.359 -25.147 -1.105 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.781 -24.742 0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.642 -24.759 -0.839 1.00 0.00 H new ATOM 582 N ALA A 40 6.635 -22.785 -2.794 1.00 0.00 N ATOM 583 CA ALA A 40 6.387 -22.472 -4.191 1.00 0.00 C ATOM 584 C ALA A 40 6.405 -20.954 -4.381 1.00 0.00 C ATOM 585 O ALA A 40 6.791 -20.462 -5.440 1.00 0.00 O ATOM 586 CB ALA A 40 5.060 -23.098 -4.626 1.00 0.00 C ATOM 0 H ALA A 40 5.810 -23.073 -2.268 1.00 0.00 H new ATOM 0 HA ALA A 40 7.169 -22.892 -4.823 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.873 -22.864 -5.674 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.109 -24.179 -4.499 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.251 -22.697 -4.015 1.00 0.00 H new ATOM 592 N VAL A 41 5.984 -20.254 -3.337 1.00 0.00 N ATOM 593 CA VAL A 41 5.948 -18.802 -3.376 1.00 0.00 C ATOM 594 C VAL A 41 7.308 -18.251 -2.943 1.00 0.00 C ATOM 595 O VAL A 41 7.456 -17.047 -2.737 1.00 0.00 O ATOM 596 CB VAL A 41 4.792 -18.285 -2.517 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.786 -16.755 -2.470 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.451 -18.823 -3.020 1.00 0.00 C ATOM 0 H VAL A 41 5.665 -20.665 -2.460 1.00 0.00 H new ATOM 0 HA VAL A 41 5.764 -18.451 -4.391 1.00 0.00 H new ATOM 0 HB VAL A 41 4.940 -18.651 -1.501 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.955 -16.413 -1.853 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.724 -16.400 -2.043 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.675 -16.360 -3.480 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.647 -18.440 -2.392 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.293 -18.501 -4.049 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.457 -19.912 -2.978 1.00 0.00 H new ATOM 608 N GLY A 42 8.266 -19.157 -2.819 1.00 0.00 N ATOM 609 CA GLY A 42 9.608 -18.776 -2.414 1.00 0.00 C ATOM 610 C GLY A 42 9.869 -17.297 -2.703 1.00 0.00 C ATOM 611 O GLY A 42 10.457 -16.595 -1.882 1.00 0.00 O ATOM 0 H GLY A 42 8.140 -20.154 -2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.740 -18.971 -1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.339 -19.388 -2.943 1.00 0.00 H new ATOM 615 N SER A 43 9.418 -16.866 -3.872 1.00 0.00 N ATOM 616 CA SER A 43 9.595 -15.483 -4.279 1.00 0.00 C ATOM 617 C SER A 43 9.406 -14.555 -3.077 1.00 0.00 C ATOM 618 O SER A 43 9.992 -13.475 -3.023 1.00 0.00 O ATOM 619 CB SER A 43 8.620 -15.109 -5.397 1.00 0.00 C ATOM 620 OG SER A 43 9.245 -14.326 -6.411 1.00 0.00 O ATOM 0 H SER A 43 8.930 -17.451 -4.550 1.00 0.00 H new ATOM 0 HA SER A 43 10.608 -15.367 -4.663 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.211 -16.017 -5.840 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.781 -14.554 -4.976 1.00 0.00 H new ATOM 0 HG SER A 43 8.590 -14.109 -7.107 1.00 0.00 H new ATOM 626 N ARG A 44 8.585 -15.011 -2.142 1.00 0.00 N ATOM 627 CA ARG A 44 8.311 -14.235 -0.945 1.00 0.00 C ATOM 628 C ARG A 44 8.444 -15.115 0.300 1.00 0.00 C ATOM 629 O ARG A 44 8.810 -16.285 0.200 1.00 0.00 O ATOM 630 CB ARG A 44 6.904 -13.635 -0.987 1.00 0.00 C ATOM 631 CG ARG A 44 6.655 -12.916 -2.315 1.00 0.00 C ATOM 632 CD ARG A 44 6.689 -11.397 -2.131 1.00 0.00 C ATOM 633 NE ARG A 44 6.388 -10.725 -3.414 1.00 0.00 N ATOM 634 CZ ARG A 44 6.683 -9.445 -3.679 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.289 -8.691 -2.752 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.372 -8.919 -4.872 1.00 0.00 N ATOM 0 H ARG A 44 8.101 -15.908 -2.189 1.00 0.00 H new ATOM 0 HA ARG A 44 9.039 -13.425 -0.902 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.164 -14.424 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.778 -12.935 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.410 -13.215 -3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.688 -13.215 -2.719 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.963 -11.098 -1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.670 -11.088 -1.771 1.00 0.00 H new ATOM 0 HE ARG A 44 5.927 -11.270 -4.143 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.526 -9.091 -1.844 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.513 -7.717 -2.954 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.911 -9.493 -5.578 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.596 -7.945 -5.074 1.00 0.00 H new ATOM 650 N SER A 45 8.141 -14.519 1.443 1.00 0.00 N ATOM 651 CA SER A 45 8.222 -15.234 2.705 1.00 0.00 C ATOM 652 C SER A 45 6.849 -15.795 3.078 1.00 0.00 C ATOM 653 O SER A 45 5.832 -15.376 2.527 1.00 0.00 O ATOM 654 CB SER A 45 8.745 -14.325 3.820 1.00 0.00 C ATOM 655 OG SER A 45 9.336 -13.135 3.306 1.00 0.00 O ATOM 0 H SER A 45 7.839 -13.548 1.522 1.00 0.00 H new ATOM 0 HA SER A 45 8.924 -16.059 2.586 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.925 -14.063 4.488 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.480 -14.867 4.415 1.00 0.00 H new ATOM 0 HG SER A 45 9.656 -12.581 4.049 1.00 0.00 H new ATOM 661 N PRO A 46 6.864 -16.760 4.037 1.00 0.00 N ATOM 662 CA PRO A 46 5.632 -17.384 4.490 1.00 0.00 C ATOM 663 C PRO A 46 4.844 -16.441 5.402 1.00 0.00 C ATOM 664 O PRO A 46 3.619 -16.527 5.480 1.00 0.00 O ATOM 665 CB PRO A 46 6.071 -18.659 5.191 1.00 0.00 C ATOM 666 CG PRO A 46 7.545 -18.472 5.512 1.00 0.00 C ATOM 667 CD PRO A 46 8.049 -17.281 4.712 1.00 0.00 C ATOM 0 HA PRO A 46 4.949 -17.611 3.671 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.492 -18.825 6.099 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.918 -19.529 4.552 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.685 -18.301 6.579 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.108 -19.370 5.256 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.498 -16.529 5.361 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.814 -17.580 3.995 1.00 0.00 H new ATOM 675 N GLU A 47 5.579 -15.563 6.069 1.00 0.00 N ATOM 676 CA GLU A 47 4.964 -14.606 6.973 1.00 0.00 C ATOM 677 C GLU A 47 4.251 -13.509 6.179 1.00 0.00 C ATOM 678 O GLU A 47 3.345 -12.855 6.693 1.00 0.00 O ATOM 679 CB GLU A 47 6.000 -14.007 7.926 1.00 0.00 C ATOM 680 CG GLU A 47 6.593 -15.084 8.837 1.00 0.00 C ATOM 681 CD GLU A 47 6.742 -14.568 10.270 1.00 0.00 C ATOM 682 OE1 GLU A 47 7.532 -13.617 10.452 1.00 0.00 O ATOM 683 OE2 GLU A 47 6.062 -15.138 11.151 1.00 0.00 O ATOM 0 H GLU A 47 6.594 -15.494 6.001 1.00 0.00 H new ATOM 0 HA GLU A 47 4.224 -15.131 7.577 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.796 -13.532 7.352 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.536 -13.229 8.531 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.952 -15.966 8.829 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.566 -15.393 8.455 1.00 0.00 H new ATOM 690 N GLU A 48 4.687 -13.342 4.939 1.00 0.00 N ATOM 691 CA GLU A 48 4.102 -12.335 4.069 1.00 0.00 C ATOM 692 C GLU A 48 2.885 -12.907 3.340 1.00 0.00 C ATOM 693 O GLU A 48 1.925 -12.187 3.069 1.00 0.00 O ATOM 694 CB GLU A 48 5.136 -11.802 3.075 1.00 0.00 C ATOM 695 CG GLU A 48 6.408 -11.353 3.796 1.00 0.00 C ATOM 696 CD GLU A 48 6.088 -10.330 4.888 1.00 0.00 C ATOM 697 OE1 GLU A 48 5.558 -10.763 5.934 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.381 -9.138 4.652 1.00 0.00 O ATOM 0 H GLU A 48 5.438 -13.887 4.516 1.00 0.00 H new ATOM 0 HA GLU A 48 3.773 -11.498 4.684 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.380 -12.577 2.348 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.714 -10.965 2.519 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.905 -12.217 4.237 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.103 -10.918 3.078 1.00 0.00 H new ATOM 705 N CYS A 49 2.964 -14.196 3.044 1.00 0.00 N ATOM 706 CA CYS A 49 1.880 -14.872 2.351 1.00 0.00 C ATOM 707 C CYS A 49 0.597 -14.678 3.162 1.00 0.00 C ATOM 708 O CYS A 49 -0.501 -14.705 2.609 1.00 0.00 O ATOM 709 CB CYS A 49 2.192 -16.352 2.122 1.00 0.00 C ATOM 710 SG CYS A 49 3.715 -16.523 1.122 1.00 0.00 S ATOM 0 H CYS A 49 3.761 -14.790 3.271 1.00 0.00 H new ATOM 0 HA CYS A 49 1.751 -14.438 1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.317 -16.858 3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.357 -16.834 1.613 1.00 0.00 H new ATOM 0 HG CYS A 49 4.715 -15.992 1.760 1.00 0.00 H new ATOM 716 N GLN A 50 0.778 -14.488 4.461 1.00 0.00 N ATOM 717 CA GLN A 50 -0.351 -14.289 5.353 1.00 0.00 C ATOM 718 C GLN A 50 -0.841 -12.842 5.275 1.00 0.00 C ATOM 719 O GLN A 50 -2.027 -12.595 5.060 1.00 0.00 O ATOM 720 CB GLN A 50 0.012 -14.669 6.790 1.00 0.00 C ATOM 721 CG GLN A 50 -1.157 -14.402 7.740 1.00 0.00 C ATOM 722 CD GLN A 50 -0.673 -14.289 9.187 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.016 -13.337 9.576 1.00 0.00 O ATOM 724 NE2 GLN A 50 -1.033 -15.310 9.959 1.00 0.00 N ATOM 0 H GLN A 50 1.690 -14.468 4.917 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.162 -14.944 5.033 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.287 -15.723 6.833 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.884 -14.099 7.111 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.664 -13.482 7.449 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.887 -15.207 7.659 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.583 -16.075 9.569 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.759 -15.328 10.941 1.00 0.00 H new ATOM 733 N ARG A 51 0.096 -11.923 5.455 1.00 0.00 N ATOM 734 CA ARG A 51 -0.226 -10.507 5.408 1.00 0.00 C ATOM 735 C ARG A 51 -0.879 -10.155 4.070 1.00 0.00 C ATOM 736 O ARG A 51 -1.814 -9.357 4.022 1.00 0.00 O ATOM 737 CB ARG A 51 1.028 -9.651 5.596 1.00 0.00 C ATOM 738 CG ARG A 51 1.108 -9.101 7.021 1.00 0.00 C ATOM 739 CD ARG A 51 2.229 -9.781 7.810 1.00 0.00 C ATOM 740 NE ARG A 51 2.236 -9.290 9.206 1.00 0.00 N ATOM 741 CZ ARG A 51 3.177 -9.603 10.107 1.00 0.00 C ATOM 742 NH1 ARG A 51 4.192 -10.408 9.764 1.00 0.00 N ATOM 743 NH2 ARG A 51 3.103 -9.110 11.351 1.00 0.00 N ATOM 0 H ARG A 51 1.078 -12.131 5.634 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.921 -10.298 6.221 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.915 -10.247 5.382 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.019 -8.826 4.884 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.281 -8.025 6.990 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.156 -9.256 7.528 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.090 -10.862 7.797 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.191 -9.578 7.340 1.00 0.00 H new ATOM 0 HE ARG A 51 1.477 -8.675 9.501 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.248 -10.783 8.817 1.00 0.00 H new ATOM 0 HH12 ARG A 51 4.908 -10.646 10.450 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.331 -8.497 11.611 1.00 0.00 H new ATOM 0 HH22 ARG A 51 3.819 -9.348 12.037 1.00 0.00 H new ATOM 757 N LYS A 52 -0.362 -10.769 3.016 1.00 0.00 N ATOM 758 CA LYS A 52 -0.884 -10.531 1.681 1.00 0.00 C ATOM 759 C LYS A 52 -2.321 -11.049 1.599 1.00 0.00 C ATOM 760 O LYS A 52 -3.243 -10.289 1.307 1.00 0.00 O ATOM 761 CB LYS A 52 0.047 -11.132 0.626 1.00 0.00 C ATOM 762 CG LYS A 52 -0.660 -11.252 -0.725 1.00 0.00 C ATOM 763 CD LYS A 52 -0.907 -9.873 -1.339 1.00 0.00 C ATOM 764 CE LYS A 52 -0.036 -9.661 -2.580 1.00 0.00 C ATOM 765 NZ LYS A 52 -0.824 -9.036 -3.665 1.00 0.00 N ATOM 0 H LYS A 52 0.413 -11.431 3.059 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.918 -9.462 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.935 -10.508 0.522 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.385 -12.116 0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.055 -11.853 -1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.609 -11.773 -0.598 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.959 -9.774 -1.607 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.691 -9.099 -0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.816 -9.028 -2.330 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.365 -10.617 -2.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.335 -9.173 -4.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.765 -9.476 -3.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.927 -8.018 -3.478 1.00 0.00 H new