USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 454 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 9 LYS NZ :NH3+ -133:sc= -0.798 (180deg=-3.09!) USER MOD Single : A 10 MET CE :methyl -114:sc= -2.88 (180deg=-6.64!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.18 K(o=-2.2,f=-7.6!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.321 X(o=0.32,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.386 X(o=-0.39,f=-0.34) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 136:sc= -1.36 (180deg=-2.66!) USER MOD Single : A 46 ASN : amide:sc= -4.73! C(o=-4.7!,f=-12!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 129:sc= 0.649 USER MOD Single : A 57 ASN : amide:sc=-0.00687 K(o=-0.0069,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 5.724 5.751 3.698 1.00 0.00 N ATOM 67 CA LEU A 8 4.602 5.385 2.840 1.00 0.00 C ATOM 68 C LEU A 8 3.763 4.284 3.482 1.00 0.00 C ATOM 69 O LEU A 8 4.231 3.161 3.670 1.00 0.00 O ATOM 70 CB LEU A 8 5.109 4.924 1.473 1.00 0.00 C ATOM 71 CG LEU A 8 4.056 4.816 0.368 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.749 4.278 0.928 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.839 6.168 -0.295 1.00 0.00 C ATOM 0 HA LEU A 8 3.974 6.266 2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.884 5.616 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.582 3.949 1.593 1.00 0.00 H new ATOM 0 HG LEU A 8 4.418 4.118 -0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.012 4.208 0.128 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.916 3.289 1.355 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.381 4.951 1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.087 6.073 -1.078 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.498 6.888 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.776 6.514 -0.732 1.00 0.00 H new ATOM 85 N LYS A 9 2.519 4.613 3.814 1.00 0.00 N ATOM 86 CA LYS A 9 1.612 3.653 4.431 1.00 0.00 C ATOM 87 C LYS A 9 0.357 3.467 3.583 1.00 0.00 C ATOM 88 O LYS A 9 -0.050 4.371 2.855 1.00 0.00 O ATOM 89 CB LYS A 9 1.226 4.116 5.837 1.00 0.00 C ATOM 90 CG LYS A 9 2.390 4.137 6.812 1.00 0.00 C ATOM 91 CD LYS A 9 1.931 3.866 8.235 1.00 0.00 C ATOM 92 CE LYS A 9 1.580 2.400 8.438 1.00 0.00 C ATOM 93 NZ LYS A 9 0.145 2.128 8.145 1.00 0.00 N ATOM 0 H LYS A 9 2.116 5.538 3.666 1.00 0.00 H new ATOM 0 HA LYS A 9 2.128 2.695 4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.796 5.116 5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.449 3.458 6.226 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.126 3.389 6.517 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.886 5.107 6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.718 4.153 8.933 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.062 4.484 8.462 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.206 1.784 7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.802 2.112 9.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.263 1.554 8.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.372 3.028 8.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.066 1.612 7.245 1.00 0.00 H new ATOM 107 N MET A 10 -0.251 2.289 3.685 1.00 0.00 N ATOM 108 CA MET A 10 -1.460 1.987 2.929 1.00 0.00 C ATOM 109 C MET A 10 -2.311 0.951 3.656 1.00 0.00 C ATOM 110 O MET A 10 -1.798 0.157 4.445 1.00 0.00 O ATOM 111 CB MET A 10 -1.101 1.478 1.531 1.00 0.00 C ATOM 112 CG MET A 10 -0.423 2.523 0.660 1.00 0.00 C ATOM 113 SD MET A 10 -0.400 2.064 -1.084 1.00 0.00 S ATOM 114 CE MET A 10 -1.755 3.052 -1.713 1.00 0.00 C ATOM 0 H MET A 10 0.074 1.529 4.283 1.00 0.00 H new ATOM 0 HA MET A 10 -2.038 2.906 2.835 1.00 0.00 H new ATOM 0 HB2 MET A 10 -0.444 0.614 1.626 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.008 1.136 1.034 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.939 3.476 0.774 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.600 2.671 1.006 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.559 2.396 -2.047 1.00 0.00 H new ATOM 0 HE2 MET A 10 -2.125 3.707 -0.924 1.00 0.00 H new ATOM 0 HE3 MET A 10 -1.407 3.655 -2.552 1.00 0.00 H new ATOM 124 N GLN A 11 -3.613 0.965 3.386 1.00 0.00 N ATOM 125 CA GLN A 11 -4.534 0.027 4.016 1.00 0.00 C ATOM 126 C GLN A 11 -4.923 -1.087 3.050 1.00 0.00 C ATOM 127 O GLN A 11 -4.820 -0.931 1.833 1.00 0.00 O ATOM 128 CB GLN A 11 -5.786 0.758 4.502 1.00 0.00 C ATOM 129 CG GLN A 11 -6.680 1.249 3.375 1.00 0.00 C ATOM 130 CD GLN A 11 -7.949 1.906 3.880 1.00 0.00 C ATOM 131 OE1 GLN A 11 -8.849 1.236 4.388 1.00 0.00 O ATOM 132 NE2 GLN A 11 -8.028 3.224 3.743 1.00 0.00 N ATOM 0 H GLN A 11 -4.053 1.616 2.735 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.028 -0.420 4.872 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.360 0.091 5.145 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.485 1.609 5.113 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.127 1.960 2.761 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.942 0.409 2.732 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.258 3.739 3.316 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.858 3.721 4.065 1.00 0.00 H new ATOM 141 N VAL A 12 -5.370 -2.212 3.599 1.00 0.00 N ATOM 142 CA VAL A 12 -5.776 -3.351 2.786 1.00 0.00 C ATOM 143 C VAL A 12 -7.274 -3.321 2.505 1.00 0.00 C ATOM 144 O VAL A 12 -8.084 -3.161 3.419 1.00 0.00 O ATOM 145 CB VAL A 12 -5.419 -4.685 3.470 1.00 0.00 C ATOM 146 CG1 VAL A 12 -5.778 -5.859 2.572 1.00 0.00 C ATOM 147 CG2 VAL A 12 -3.944 -4.716 3.840 1.00 0.00 C ATOM 0 H VAL A 12 -5.460 -2.358 4.604 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.232 -3.277 1.844 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.001 -4.770 4.387 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.519 -6.792 3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.848 -5.844 2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.225 -5.783 1.636 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.710 -5.665 4.322 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.340 -4.608 2.939 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.723 -3.897 4.525 1.00 0.00 H new ATOM 157 N LEU A 13 -7.635 -3.476 1.236 1.00 0.00 N ATOM 158 CA LEU A 13 -9.038 -3.467 0.834 1.00 0.00 C ATOM 159 C LEU A 13 -9.562 -4.889 0.658 1.00 0.00 C ATOM 160 O LEU A 13 -10.694 -5.195 1.034 1.00 0.00 O ATOM 161 CB LEU A 13 -9.210 -2.683 -0.468 1.00 0.00 C ATOM 162 CG LEU A 13 -9.522 -1.194 -0.317 1.00 0.00 C ATOM 163 CD1 LEU A 13 -9.219 -0.452 -1.610 1.00 0.00 C ATOM 164 CD2 LEU A 13 -10.974 -0.991 0.088 1.00 0.00 C ATOM 0 H LEU A 13 -6.977 -3.609 0.468 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.614 -2.982 1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.296 -2.785 -1.054 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.011 -3.145 -1.044 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.886 -0.787 0.470 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.447 0.606 -1.484 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.164 -0.569 -1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.829 -0.861 -2.416 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.177 0.075 0.191 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.627 -1.413 -0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.159 -1.489 1.040 1.00 0.00 H new ATOM 176 N TYR A 14 -8.732 -5.754 0.086 1.00 0.00 N ATOM 177 CA TYR A 14 -9.113 -7.143 -0.140 1.00 0.00 C ATOM 178 C TYR A 14 -8.117 -8.094 0.517 1.00 0.00 C ATOM 179 O TYR A 14 -6.905 -7.920 0.397 1.00 0.00 O ATOM 180 CB TYR A 14 -9.199 -7.433 -1.640 1.00 0.00 C ATOM 181 CG TYR A 14 -10.091 -6.471 -2.392 1.00 0.00 C ATOM 182 CD1 TYR A 14 -9.633 -5.212 -2.761 1.00 0.00 C ATOM 183 CD2 TYR A 14 -11.391 -6.821 -2.733 1.00 0.00 C ATOM 184 CE1 TYR A 14 -10.444 -4.330 -3.448 1.00 0.00 C ATOM 185 CE2 TYR A 14 -12.209 -5.945 -3.421 1.00 0.00 C ATOM 186 CZ TYR A 14 -11.731 -4.701 -3.776 1.00 0.00 C ATOM 187 OH TYR A 14 -12.543 -3.826 -4.460 1.00 0.00 O ATOM 0 H TYR A 14 -7.791 -5.518 -0.230 1.00 0.00 H new ATOM 0 HA TYR A 14 -10.093 -7.303 0.311 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.197 -7.396 -2.067 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.569 -8.448 -1.785 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.625 -4.918 -2.506 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.769 -7.794 -2.456 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.072 -3.355 -3.727 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -13.217 -6.233 -3.679 1.00 0.00 H new ATOM 0 HH TYR A 14 -13.417 -4.242 -4.613 1.00 0.00 H new ATOM 197 N GLU A 15 -8.639 -9.101 1.210 1.00 0.00 N ATOM 198 CA GLU A 15 -7.797 -10.080 1.887 1.00 0.00 C ATOM 199 C GLU A 15 -7.064 -10.958 0.876 1.00 0.00 C ATOM 200 O GLU A 15 -7.652 -11.423 -0.100 1.00 0.00 O ATOM 201 CB GLU A 15 -8.638 -10.952 2.820 1.00 0.00 C ATOM 202 CG GLU A 15 -7.868 -12.111 3.430 1.00 0.00 C ATOM 203 CD GLU A 15 -8.777 -13.150 4.057 1.00 0.00 C ATOM 204 OE1 GLU A 15 -9.686 -12.761 4.820 1.00 0.00 O ATOM 205 OE2 GLU A 15 -8.578 -14.353 3.785 1.00 0.00 O ATOM 0 H GLU A 15 -9.641 -9.260 1.317 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.058 -9.539 2.477 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.038 -10.331 3.621 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.490 -11.345 2.266 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.260 -12.584 2.659 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.183 -11.729 4.187 1.00 0.00 H new ATOM 212 N PHE A 16 -5.776 -11.179 1.117 1.00 0.00 N ATOM 213 CA PHE A 16 -4.962 -11.999 0.228 1.00 0.00 C ATOM 214 C PHE A 16 -4.322 -13.157 0.990 1.00 0.00 C ATOM 215 O PHE A 16 -4.104 -13.072 2.197 1.00 0.00 O ATOM 216 CB PHE A 16 -3.876 -11.148 -0.434 1.00 0.00 C ATOM 217 CG PHE A 16 -2.821 -11.958 -1.131 1.00 0.00 C ATOM 218 CD1 PHE A 16 -3.163 -12.841 -2.143 1.00 0.00 C ATOM 219 CD2 PHE A 16 -1.488 -11.837 -0.775 1.00 0.00 C ATOM 220 CE1 PHE A 16 -2.194 -13.588 -2.786 1.00 0.00 C ATOM 221 CE2 PHE A 16 -0.514 -12.581 -1.415 1.00 0.00 C ATOM 222 CZ PHE A 16 -0.868 -13.457 -2.422 1.00 0.00 C ATOM 0 H PHE A 16 -5.274 -10.802 1.921 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.613 -12.410 -0.544 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.342 -10.476 -1.155 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.402 -10.524 0.324 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -4.198 -12.947 -2.432 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.206 -11.153 0.012 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.473 -14.274 -3.572 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.522 -12.477 -1.128 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.109 -14.039 -2.924 1.00 0.00 H new ATOM 232 N GLU A 17 -4.026 -14.236 0.273 1.00 0.00 N ATOM 233 CA GLU A 17 -3.413 -15.411 0.882 1.00 0.00 C ATOM 234 C GLU A 17 -2.044 -15.690 0.268 1.00 0.00 C ATOM 235 O GLU A 17 -1.944 -16.255 -0.821 1.00 0.00 O ATOM 236 CB GLU A 17 -4.319 -16.633 0.711 1.00 0.00 C ATOM 237 CG GLU A 17 -4.028 -17.749 1.701 1.00 0.00 C ATOM 238 CD GLU A 17 -5.022 -18.890 1.601 1.00 0.00 C ATOM 239 OE1 GLU A 17 -6.145 -18.658 1.108 1.00 0.00 O ATOM 240 OE2 GLU A 17 -4.675 -20.015 2.017 1.00 0.00 O ATOM 0 H GLU A 17 -4.200 -14.321 -0.728 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.282 -15.211 1.945 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.358 -16.323 0.821 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.207 -17.019 -0.302 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.022 -18.132 1.527 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.044 -17.345 2.713 1.00 0.00 H new ATOM 247 N ALA A 18 -0.992 -15.290 0.974 1.00 0.00 N ATOM 248 CA ALA A 18 0.371 -15.498 0.501 1.00 0.00 C ATOM 249 C ALA A 18 0.587 -16.944 0.068 1.00 0.00 C ATOM 250 O ALA A 18 0.211 -17.877 0.778 1.00 0.00 O ATOM 251 CB ALA A 18 1.370 -15.113 1.582 1.00 0.00 C ATOM 0 H ALA A 18 -1.058 -14.820 1.877 1.00 0.00 H new ATOM 0 HA ALA A 18 0.529 -14.859 -0.368 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.384 -15.274 1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.240 -14.062 1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.203 -15.727 2.467 1.00 0.00 H new ATOM 257 N ARG A 19 1.194 -17.123 -1.101 1.00 0.00 N ATOM 258 CA ARG A 19 1.458 -18.456 -1.628 1.00 0.00 C ATOM 259 C ARG A 19 2.935 -18.813 -1.488 1.00 0.00 C ATOM 260 O ARG A 19 3.281 -19.951 -1.172 1.00 0.00 O ATOM 261 CB ARG A 19 1.041 -18.538 -3.098 1.00 0.00 C ATOM 262 CG ARG A 19 -0.366 -18.026 -3.361 1.00 0.00 C ATOM 263 CD ARG A 19 -1.404 -19.118 -3.153 1.00 0.00 C ATOM 264 NE ARG A 19 -1.397 -20.094 -4.238 1.00 0.00 N ATOM 265 CZ ARG A 19 -2.074 -21.236 -4.204 1.00 0.00 C ATOM 266 NH1 ARG A 19 -2.809 -21.544 -3.144 1.00 0.00 N ATOM 267 NH2 ARG A 19 -2.017 -22.074 -5.231 1.00 0.00 N ATOM 0 H ARG A 19 1.512 -16.362 -1.701 1.00 0.00 H new ATOM 0 HA ARG A 19 0.872 -19.171 -1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.746 -17.964 -3.699 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.109 -19.574 -3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.580 -17.188 -2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.432 -17.649 -4.382 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.212 -19.626 -2.208 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.394 -18.668 -3.077 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.842 -19.888 -5.068 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.855 -20.903 -2.352 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.328 -22.422 -3.121 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.453 -21.842 -6.048 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.538 -22.951 -5.203 1.00 0.00 H new ATOM 281 N ASN A 20 3.801 -17.833 -1.724 1.00 0.00 N ATOM 282 CA ASN A 20 5.241 -18.045 -1.625 1.00 0.00 C ATOM 283 C ASN A 20 5.730 -17.796 -0.201 1.00 0.00 C ATOM 284 O ASN A 20 5.137 -17.033 0.561 1.00 0.00 O ATOM 285 CB ASN A 20 5.981 -17.126 -2.599 1.00 0.00 C ATOM 286 CG ASN A 20 5.270 -17.005 -3.933 1.00 0.00 C ATOM 287 OD1 ASN A 20 4.089 -16.662 -3.991 1.00 0.00 O ATOM 288 ND2 ASN A 20 5.989 -17.287 -5.013 1.00 0.00 N ATOM 0 H ASN A 20 3.531 -16.885 -1.985 1.00 0.00 H new ATOM 0 HA ASN A 20 5.450 -19.083 -1.886 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.083 -16.136 -2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.989 -17.509 -2.761 1.00 0.00 H new ATOM 0 HD21 ASN A 20 5.565 -17.223 -5.939 1.00 0.00 H new ATOM 0 HD22 ASN A 20 6.965 -17.567 -4.917 1.00 0.00 H new ATOM 295 N PRO A 21 6.838 -18.456 0.167 1.00 0.00 N ATOM 296 CA PRO A 21 7.433 -18.322 1.500 1.00 0.00 C ATOM 297 C PRO A 21 8.059 -16.948 1.720 1.00 0.00 C ATOM 298 O PRO A 21 8.626 -16.677 2.779 1.00 0.00 O ATOM 299 CB PRO A 21 8.510 -19.409 1.519 1.00 0.00 C ATOM 300 CG PRO A 21 8.863 -19.618 0.086 1.00 0.00 C ATOM 301 CD PRO A 21 7.597 -19.382 -0.690 1.00 0.00 C ATOM 0 HA PRO A 21 6.690 -18.426 2.290 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.378 -19.096 2.099 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.138 -20.327 1.973 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.647 -18.929 -0.227 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.240 -20.627 -0.080 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.801 -18.948 -1.669 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.051 -20.310 -0.860 1.00 0.00 H new ATOM 309 N ARG A 22 7.951 -16.086 0.715 1.00 0.00 N ATOM 310 CA ARG A 22 8.506 -14.741 0.799 1.00 0.00 C ATOM 311 C ARG A 22 7.396 -13.698 0.885 1.00 0.00 C ATOM 312 O ARG A 22 7.662 -12.500 0.976 1.00 0.00 O ATOM 313 CB ARG A 22 9.395 -14.456 -0.413 1.00 0.00 C ATOM 314 CG ARG A 22 8.646 -14.476 -1.735 1.00 0.00 C ATOM 315 CD ARG A 22 9.504 -13.936 -2.869 1.00 0.00 C ATOM 316 NE ARG A 22 8.935 -14.242 -4.179 1.00 0.00 N ATOM 317 CZ ARG A 22 9.294 -13.623 -5.298 1.00 0.00 C ATOM 318 NH1 ARG A 22 10.216 -12.672 -5.268 1.00 0.00 N ATOM 319 NH2 ARG A 22 8.730 -13.957 -6.452 1.00 0.00 N ATOM 0 H ARG A 22 7.484 -16.295 -0.167 1.00 0.00 H new ATOM 0 HA ARG A 22 9.108 -14.681 1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.866 -13.481 -0.286 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.196 -15.195 -0.447 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.338 -15.496 -1.964 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.737 -13.880 -1.649 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.608 -12.856 -2.762 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.505 -14.361 -2.800 1.00 0.00 H new ATOM 0 HE ARG A 22 8.223 -14.970 -4.238 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.653 -12.413 -4.383 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.489 -12.199 -6.129 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.021 -14.689 -6.480 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.006 -13.481 -7.311 1.00 0.00 H new ATOM 333 N GLU A 23 6.151 -14.163 0.855 1.00 0.00 N ATOM 334 CA GLU A 23 5.000 -13.270 0.928 1.00 0.00 C ATOM 335 C GLU A 23 4.452 -13.205 2.351 1.00 0.00 C ATOM 336 O GLU A 23 4.952 -13.878 3.253 1.00 0.00 O ATOM 337 CB GLU A 23 3.904 -13.735 -0.032 1.00 0.00 C ATOM 338 CG GLU A 23 4.207 -13.437 -1.491 1.00 0.00 C ATOM 339 CD GLU A 23 3.152 -13.990 -2.430 1.00 0.00 C ATOM 340 OE1 GLU A 23 1.970 -14.040 -2.031 1.00 0.00 O ATOM 341 OE2 GLU A 23 3.509 -14.373 -3.564 1.00 0.00 O ATOM 0 H GLU A 23 5.914 -15.152 0.781 1.00 0.00 H new ATOM 0 HA GLU A 23 5.327 -12.272 0.637 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.759 -14.809 0.088 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.965 -13.254 0.241 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.282 -12.358 -1.630 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.177 -13.860 -1.751 1.00 0.00 H new ATOM 348 N LEU A 24 3.421 -12.389 2.544 1.00 0.00 N ATOM 349 CA LEU A 24 2.803 -12.235 3.856 1.00 0.00 C ATOM 350 C LEU A 24 1.290 -12.080 3.731 1.00 0.00 C ATOM 351 O LEU A 24 0.801 -11.207 3.014 1.00 0.00 O ATOM 352 CB LEU A 24 3.393 -11.023 4.580 1.00 0.00 C ATOM 353 CG LEU A 24 2.773 -10.684 5.936 1.00 0.00 C ATOM 354 CD1 LEU A 24 3.504 -11.411 7.054 1.00 0.00 C ATOM 355 CD2 LEU A 24 2.795 -9.181 6.171 1.00 0.00 C ATOM 0 H LEU A 24 2.996 -11.824 1.809 1.00 0.00 H new ATOM 0 HA LEU A 24 3.011 -13.134 4.436 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.460 -11.194 4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.294 -10.153 3.930 1.00 0.00 H new ATOM 0 HG LEU A 24 1.735 -11.016 5.933 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.049 -11.157 8.011 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.436 -12.487 6.894 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.552 -11.110 7.059 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.350 -8.958 7.141 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.825 -8.825 6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.226 -8.682 5.387 1.00 0.00 H new ATOM 367 N THR A 25 0.553 -12.933 4.437 1.00 0.00 N ATOM 368 CA THR A 25 -0.903 -12.891 4.406 1.00 0.00 C ATOM 369 C THR A 25 -1.431 -11.630 5.081 1.00 0.00 C ATOM 370 O THR A 25 -0.941 -11.226 6.135 1.00 0.00 O ATOM 371 CB THR A 25 -1.515 -14.124 5.097 1.00 0.00 C ATOM 372 OG1 THR A 25 -1.007 -15.322 4.501 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.033 -14.104 4.994 1.00 0.00 C ATOM 0 H THR A 25 0.941 -13.661 5.037 1.00 0.00 H new ATOM 0 HA THR A 25 -1.197 -12.888 3.356 1.00 0.00 H new ATOM 0 HB THR A 25 -1.238 -14.098 6.151 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.400 -16.101 4.947 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.443 -14.984 5.489 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.418 -13.205 5.475 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.327 -14.108 3.944 1.00 0.00 H new ATOM 381 N VAL A 26 -2.435 -11.011 4.466 1.00 0.00 N ATOM 382 CA VAL A 26 -3.031 -9.796 5.009 1.00 0.00 C ATOM 383 C VAL A 26 -4.548 -9.817 4.864 1.00 0.00 C ATOM 384 O VAL A 26 -5.089 -10.473 3.974 1.00 0.00 O ATOM 385 CB VAL A 26 -2.477 -8.540 4.312 1.00 0.00 C ATOM 386 CG1 VAL A 26 -0.971 -8.443 4.503 1.00 0.00 C ATOM 387 CG2 VAL A 26 -2.835 -8.549 2.833 1.00 0.00 C ATOM 0 H VAL A 26 -2.852 -11.331 3.592 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.770 -9.760 6.067 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.934 -7.662 4.768 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.598 -7.549 4.003 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.742 -8.386 5.567 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.493 -9.324 4.075 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.435 -7.654 2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.407 -9.433 2.361 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.919 -8.566 2.721 1.00 0.00 H new ATOM 397 N VAL A 27 -5.231 -9.094 5.746 1.00 0.00 N ATOM 398 CA VAL A 27 -6.687 -9.027 5.716 1.00 0.00 C ATOM 399 C VAL A 27 -7.167 -7.607 5.435 1.00 0.00 C ATOM 400 O VAL A 27 -6.388 -6.656 5.492 1.00 0.00 O ATOM 401 CB VAL A 27 -7.299 -9.510 7.044 1.00 0.00 C ATOM 402 CG1 VAL A 27 -6.912 -10.955 7.316 1.00 0.00 C ATOM 403 CG2 VAL A 27 -6.863 -8.608 8.190 1.00 0.00 C ATOM 0 H VAL A 27 -4.799 -8.546 6.490 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.017 -9.685 4.912 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.385 -9.459 6.964 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.354 -11.279 8.259 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.278 -11.588 6.508 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.827 -11.036 7.377 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.304 -8.964 9.121 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.776 -8.626 8.274 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.196 -7.588 7.997 1.00 0.00 H new ATOM 413 N GLN A 28 -8.454 -7.473 5.131 1.00 0.00 N ATOM 414 CA GLN A 28 -9.037 -6.168 4.840 1.00 0.00 C ATOM 415 C GLN A 28 -9.068 -5.295 6.091 1.00 0.00 C ATOM 416 O GLN A 28 -9.207 -5.796 7.206 1.00 0.00 O ATOM 417 CB GLN A 28 -10.452 -6.331 4.282 1.00 0.00 C ATOM 418 CG GLN A 28 -11.219 -5.023 4.178 1.00 0.00 C ATOM 419 CD GLN A 28 -12.677 -5.229 3.817 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.459 -5.746 4.615 1.00 0.00 O ATOM 421 NE2 GLN A 28 -13.051 -4.825 2.608 1.00 0.00 N ATOM 0 H GLN A 28 -9.112 -8.251 5.080 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.414 -5.678 4.092 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.394 -6.788 3.294 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.008 -7.019 4.919 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.155 -4.492 5.128 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.749 -4.389 3.426 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.369 -4.401 1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.020 -4.938 2.309 1.00 0.00 H new ATOM 430 N GLY A 29 -8.938 -3.986 5.896 1.00 0.00 N ATOM 431 CA GLY A 29 -8.954 -3.065 7.017 1.00 0.00 C ATOM 432 C GLY A 29 -7.605 -2.961 7.701 1.00 0.00 C ATOM 433 O GLY A 29 -7.229 -1.895 8.186 1.00 0.00 O ATOM 0 H GLY A 29 -8.822 -3.548 4.982 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.258 -2.078 6.668 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.701 -3.391 7.741 1.00 0.00 H new ATOM 437 N GLU A 30 -6.877 -4.073 7.743 1.00 0.00 N ATOM 438 CA GLU A 30 -5.564 -4.102 8.376 1.00 0.00 C ATOM 439 C GLU A 30 -4.643 -3.048 7.767 1.00 0.00 C ATOM 440 O GLU A 30 -4.671 -2.804 6.561 1.00 0.00 O ATOM 441 CB GLU A 30 -4.934 -5.489 8.231 1.00 0.00 C ATOM 442 CG GLU A 30 -3.492 -5.556 8.705 1.00 0.00 C ATOM 443 CD GLU A 30 -2.936 -6.966 8.684 1.00 0.00 C ATOM 444 OE1 GLU A 30 -3.642 -7.890 9.139 1.00 0.00 O ATOM 445 OE2 GLU A 30 -1.793 -7.145 8.212 1.00 0.00 O ATOM 0 H GLU A 30 -7.174 -4.965 7.346 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.695 -3.878 9.435 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.527 -6.209 8.796 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.978 -5.791 7.185 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.876 -4.917 8.073 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.428 -5.159 9.718 1.00 0.00 H new ATOM 452 N LYS A 31 -3.828 -2.426 8.611 1.00 0.00 N ATOM 453 CA LYS A 31 -2.897 -1.398 8.160 1.00 0.00 C ATOM 454 C LYS A 31 -1.488 -1.964 8.019 1.00 0.00 C ATOM 455 O LYS A 31 -1.102 -2.884 8.741 1.00 0.00 O ATOM 456 CB LYS A 31 -2.891 -0.221 9.138 1.00 0.00 C ATOM 457 CG LYS A 31 -4.203 -0.040 9.881 1.00 0.00 C ATOM 458 CD LYS A 31 -4.335 1.364 10.446 1.00 0.00 C ATOM 459 CE LYS A 31 -4.956 2.316 9.434 1.00 0.00 C ATOM 460 NZ LYS A 31 -5.117 3.688 9.990 1.00 0.00 N ATOM 0 H LYS A 31 -3.793 -2.616 9.613 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.228 -1.047 7.182 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.090 -0.366 9.863 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.664 0.694 8.591 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.035 -0.241 9.206 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.267 -0.767 10.691 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.948 1.339 11.347 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.352 1.733 10.739 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.331 2.357 8.542 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.928 1.933 9.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.543 4.306 9.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.734 3.653 10.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.186 4.064 10.262 1.00 0.00 H new ATOM 474 N LEU A 32 -0.722 -1.408 7.087 1.00 0.00 N ATOM 475 CA LEU A 32 0.646 -1.856 6.853 1.00 0.00 C ATOM 476 C LEU A 32 1.518 -0.707 6.357 1.00 0.00 C ATOM 477 O LEU A 32 1.011 0.328 5.925 1.00 0.00 O ATOM 478 CB LEU A 32 0.662 -2.999 5.836 1.00 0.00 C ATOM 479 CG LEU A 32 -0.195 -4.217 6.182 1.00 0.00 C ATOM 480 CD1 LEU A 32 -0.661 -4.918 4.916 1.00 0.00 C ATOM 481 CD2 LEU A 32 0.580 -5.178 7.072 1.00 0.00 C ATOM 0 H LEU A 32 -1.025 -0.646 6.481 1.00 0.00 H new ATOM 0 HA LEU A 32 1.052 -2.214 7.799 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.330 -2.608 4.874 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.693 -3.330 5.707 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.074 -3.876 6.728 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.270 -5.782 5.182 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.253 -4.228 4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.205 -5.247 4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.045 -6.039 7.309 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.477 -5.513 6.551 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.864 -4.671 7.994 1.00 0.00 H new ATOM 493 N GLU A 33 2.832 -0.898 6.422 1.00 0.00 N ATOM 494 CA GLU A 33 3.775 0.123 5.978 1.00 0.00 C ATOM 495 C GLU A 33 4.504 -0.323 4.714 1.00 0.00 C ATOM 496 O GLU A 33 5.156 -1.367 4.695 1.00 0.00 O ATOM 497 CB GLU A 33 4.787 0.429 7.083 1.00 0.00 C ATOM 498 CG GLU A 33 6.130 0.913 6.562 1.00 0.00 C ATOM 499 CD GLU A 33 6.880 1.755 7.576 1.00 0.00 C ATOM 500 OE1 GLU A 33 6.297 2.741 8.074 1.00 0.00 O ATOM 501 OE2 GLU A 33 8.049 1.429 7.870 1.00 0.00 O ATOM 0 H GLU A 33 3.268 -1.749 6.777 1.00 0.00 H new ATOM 0 HA GLU A 33 3.211 1.028 5.751 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.370 1.187 7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.941 -0.469 7.682 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.740 0.053 6.287 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.975 1.497 5.655 1.00 0.00 H new ATOM 508 N VAL A 34 4.389 0.477 3.658 1.00 0.00 N ATOM 509 CA VAL A 34 5.037 0.166 2.390 1.00 0.00 C ATOM 510 C VAL A 34 6.541 0.407 2.467 1.00 0.00 C ATOM 511 O VAL A 34 6.995 1.378 3.074 1.00 0.00 O ATOM 512 CB VAL A 34 4.453 1.008 1.240 1.00 0.00 C ATOM 513 CG1 VAL A 34 5.304 0.866 -0.013 1.00 0.00 C ATOM 514 CG2 VAL A 34 3.012 0.604 0.963 1.00 0.00 C ATOM 0 H VAL A 34 3.853 1.345 3.656 1.00 0.00 H new ATOM 0 HA VAL A 34 4.850 -0.889 2.190 1.00 0.00 H new ATOM 0 HB VAL A 34 4.463 2.056 1.540 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.875 1.468 -0.814 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.318 1.208 0.195 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.329 -0.180 -0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.615 1.209 0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.977 -0.449 0.684 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.411 0.763 1.858 1.00 0.00 H new ATOM 524 N LEU A 35 7.309 -0.483 1.849 1.00 0.00 N ATOM 525 CA LEU A 35 8.764 -0.367 1.847 1.00 0.00 C ATOM 526 C LEU A 35 9.292 -0.167 0.430 1.00 0.00 C ATOM 527 O LEU A 35 10.114 0.715 0.182 1.00 0.00 O ATOM 528 CB LEU A 35 9.395 -1.615 2.467 1.00 0.00 C ATOM 529 CG LEU A 35 9.044 -1.888 3.931 1.00 0.00 C ATOM 530 CD1 LEU A 35 9.320 -3.341 4.284 1.00 0.00 C ATOM 531 CD2 LEU A 35 9.824 -0.956 4.848 1.00 0.00 C ATOM 0 H LEU A 35 6.950 -1.292 1.343 1.00 0.00 H new ATOM 0 HA LEU A 35 9.036 0.505 2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.097 -2.481 1.875 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.478 -1.530 2.384 1.00 0.00 H new ATOM 0 HG LEU A 35 7.980 -1.698 4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.064 -3.516 5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.717 -3.990 3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.376 -3.559 4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.562 -1.164 5.886 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.893 -1.115 4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.576 0.079 4.611 1.00 0.00 H new ATOM 543 N ASP A 36 8.814 -0.991 -0.496 1.00 0.00 N ATOM 544 CA ASP A 36 9.235 -0.902 -1.889 1.00 0.00 C ATOM 545 C ASP A 36 8.028 -0.864 -2.821 1.00 0.00 C ATOM 546 O ASP A 36 7.475 -1.904 -3.180 1.00 0.00 O ATOM 547 CB ASP A 36 10.135 -2.086 -2.248 1.00 0.00 C ATOM 548 CG ASP A 36 10.555 -2.073 -3.705 1.00 0.00 C ATOM 549 OD1 ASP A 36 11.189 -1.086 -4.131 1.00 0.00 O ATOM 550 OD2 ASP A 36 10.247 -3.051 -4.419 1.00 0.00 O ATOM 0 H ASP A 36 8.135 -1.728 -0.307 1.00 0.00 H new ATOM 0 HA ASP A 36 9.797 0.024 -2.014 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.023 -2.068 -1.617 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.610 -3.016 -2.033 1.00 0.00 H new ATOM 555 N HIS A 37 7.623 0.341 -3.208 1.00 0.00 N ATOM 556 CA HIS A 37 6.481 0.515 -4.098 1.00 0.00 C ATOM 557 C HIS A 37 6.940 0.709 -5.540 1.00 0.00 C ATOM 558 O HIS A 37 6.328 1.459 -6.301 1.00 0.00 O ATOM 559 CB HIS A 37 5.638 1.710 -3.653 1.00 0.00 C ATOM 560 CG HIS A 37 6.390 3.006 -3.651 1.00 0.00 C ATOM 561 ND1 HIS A 37 6.332 3.911 -4.690 1.00 0.00 N ATOM 562 CD2 HIS A 37 7.219 3.547 -2.728 1.00 0.00 C ATOM 563 CE1 HIS A 37 7.094 4.952 -4.407 1.00 0.00 C ATOM 564 NE2 HIS A 37 7.644 4.756 -3.222 1.00 0.00 N ATOM 0 H HIS A 37 8.069 1.212 -2.919 1.00 0.00 H new ATOM 0 HA HIS A 37 5.872 -0.388 -4.048 1.00 0.00 H new ATOM 0 HB2 HIS A 37 4.775 1.801 -4.313 1.00 0.00 H new ATOM 0 HB3 HIS A 37 5.254 1.520 -2.651 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.495 3.110 -1.780 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.242 5.816 -5.037 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.281 5.398 -2.750 1.00 0.00 H new ATOM 573 N SER A 38 8.021 0.030 -5.909 1.00 0.00 N ATOM 574 CA SER A 38 8.565 0.132 -7.258 1.00 0.00 C ATOM 575 C SER A 38 8.132 -1.058 -8.109 1.00 0.00 C ATOM 576 O SER A 38 7.297 -0.926 -9.004 1.00 0.00 O ATOM 577 CB SER A 38 10.092 0.211 -7.211 1.00 0.00 C ATOM 578 OG SER A 38 10.633 0.404 -8.506 1.00 0.00 O ATOM 0 H SER A 38 8.538 -0.597 -5.292 1.00 0.00 H new ATOM 0 HA SER A 38 8.175 1.043 -7.712 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.397 1.031 -6.560 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.493 -0.706 -6.779 1.00 0.00 H new ATOM 0 HG SER A 38 11.610 0.453 -8.448 1.00 0.00 H new ATOM 584 N LYS A 39 8.707 -2.222 -7.824 1.00 0.00 N ATOM 585 CA LYS A 39 8.382 -3.437 -8.561 1.00 0.00 C ATOM 586 C LYS A 39 6.873 -3.654 -8.614 1.00 0.00 C ATOM 587 O LYS A 39 6.132 -3.135 -7.779 1.00 0.00 O ATOM 588 CB LYS A 39 9.059 -4.647 -7.913 1.00 0.00 C ATOM 589 CG LYS A 39 9.396 -5.755 -8.896 1.00 0.00 C ATOM 590 CD LYS A 39 9.811 -7.029 -8.180 1.00 0.00 C ATOM 591 CE LYS A 39 10.177 -8.128 -9.166 1.00 0.00 C ATOM 592 NZ LYS A 39 11.616 -8.076 -9.546 1.00 0.00 N ATOM 0 H LYS A 39 9.401 -2.349 -7.087 1.00 0.00 H new ATOM 0 HA LYS A 39 8.751 -3.324 -9.580 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.974 -4.320 -7.420 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.405 -5.047 -7.138 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.531 -5.957 -9.528 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.201 -5.427 -9.553 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.662 -6.822 -7.531 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.997 -7.369 -7.540 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.952 -9.100 -8.726 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.562 -8.033 -10.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.825 -8.841 -10.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.825 -7.158 -9.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.204 -8.192 -8.696 1.00 0.00 H new ATOM 606 N ARG A 40 6.425 -4.424 -9.601 1.00 0.00 N ATOM 607 CA ARG A 40 5.005 -4.709 -9.762 1.00 0.00 C ATOM 608 C ARG A 40 4.344 -4.964 -8.411 1.00 0.00 C ATOM 609 O ARG A 40 3.243 -4.481 -8.146 1.00 0.00 O ATOM 610 CB ARG A 40 4.807 -5.920 -10.676 1.00 0.00 C ATOM 611 CG ARG A 40 4.763 -5.568 -12.153 1.00 0.00 C ATOM 612 CD ARG A 40 5.180 -6.747 -13.019 1.00 0.00 C ATOM 613 NE ARG A 40 4.070 -7.661 -13.270 1.00 0.00 N ATOM 614 CZ ARG A 40 4.129 -8.669 -14.134 1.00 0.00 C ATOM 615 NH1 ARG A 40 5.239 -8.890 -14.825 1.00 0.00 N ATOM 616 NH2 ARG A 40 3.076 -9.458 -14.307 1.00 0.00 N ATOM 0 H ARG A 40 7.025 -4.861 -10.300 1.00 0.00 H new ATOM 0 HA ARG A 40 4.535 -3.837 -10.217 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.616 -6.630 -10.504 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.879 -6.422 -10.403 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.755 -5.255 -12.424 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.422 -4.722 -12.346 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.569 -6.380 -13.969 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.991 -7.287 -12.530 1.00 0.00 H new ATOM 0 HE ARG A 40 3.202 -7.518 -12.754 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.050 -8.286 -14.694 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.282 -9.664 -15.488 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.221 -9.291 -13.777 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.122 -10.232 -14.970 1.00 0.00 H new ATOM 630 N TRP A 41 5.024 -5.725 -7.561 1.00 0.00 N ATOM 631 CA TRP A 41 4.502 -6.045 -6.236 1.00 0.00 C ATOM 632 C TRP A 41 5.106 -5.129 -5.178 1.00 0.00 C ATOM 633 O TRP A 41 6.312 -4.883 -5.172 1.00 0.00 O ATOM 634 CB TRP A 41 4.793 -7.506 -5.890 1.00 0.00 C ATOM 635 CG TRP A 41 3.831 -8.468 -6.518 1.00 0.00 C ATOM 636 CD1 TRP A 41 3.531 -8.578 -7.846 1.00 0.00 C ATOM 637 CD2 TRP A 41 3.042 -9.455 -5.843 1.00 0.00 C ATOM 638 NE1 TRP A 41 2.602 -9.573 -8.037 1.00 0.00 N ATOM 639 CE2 TRP A 41 2.288 -10.127 -6.824 1.00 0.00 C ATOM 640 CE3 TRP A 41 2.902 -9.837 -4.506 1.00 0.00 C ATOM 641 CZ2 TRP A 41 1.406 -11.157 -6.508 1.00 0.00 C ATOM 642 CZ3 TRP A 41 2.027 -10.859 -4.194 1.00 0.00 C ATOM 643 CH2 TRP A 41 1.288 -11.511 -5.191 1.00 0.00 C ATOM 0 H TRP A 41 5.937 -6.132 -7.765 1.00 0.00 H new ATOM 0 HA TRP A 41 3.423 -5.891 -6.250 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.805 -7.753 -6.211 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.763 -7.628 -4.807 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.960 -7.972 -8.630 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.210 -9.853 -8.936 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.468 -9.342 -3.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.835 -11.659 -7.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.910 -11.161 -3.164 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.613 -12.308 -4.915 1.00 0.00 H new ATOM 654 N TRP A 42 4.261 -4.626 -4.285 1.00 0.00 N ATOM 655 CA TRP A 42 4.713 -3.737 -3.221 1.00 0.00 C ATOM 656 C TRP A 42 5.055 -4.525 -1.962 1.00 0.00 C ATOM 657 O TRP A 42 4.291 -5.389 -1.531 1.00 0.00 O ATOM 658 CB TRP A 42 3.638 -2.694 -2.909 1.00 0.00 C ATOM 659 CG TRP A 42 3.416 -1.718 -4.025 1.00 0.00 C ATOM 660 CD1 TRP A 42 3.609 -1.940 -5.358 1.00 0.00 C ATOM 661 CD2 TRP A 42 2.960 -0.366 -3.902 1.00 0.00 C ATOM 662 NE1 TRP A 42 3.300 -0.807 -6.073 1.00 0.00 N ATOM 663 CE2 TRP A 42 2.899 0.172 -5.203 1.00 0.00 C ATOM 664 CE3 TRP A 42 2.596 0.441 -2.822 1.00 0.00 C ATOM 665 CZ2 TRP A 42 2.490 1.480 -5.448 1.00 0.00 C ATOM 666 CZ3 TRP A 42 2.191 1.739 -3.067 1.00 0.00 C ATOM 667 CH2 TRP A 42 2.140 2.248 -4.371 1.00 0.00 C ATOM 0 H TRP A 42 3.259 -4.819 -4.277 1.00 0.00 H new ATOM 0 HA TRP A 42 5.614 -3.228 -3.564 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.700 -3.204 -2.690 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.922 -2.148 -2.009 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.954 -2.869 -5.788 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.360 -0.711 -7.087 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.630 0.057 -1.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.450 1.875 -6.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.909 2.372 -2.239 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.818 3.267 -4.529 1.00 0.00 H new ATOM 678 N LEU A 43 6.208 -4.222 -1.375 1.00 0.00 N ATOM 679 CA LEU A 43 6.652 -4.902 -0.163 1.00 0.00 C ATOM 680 C LEU A 43 6.172 -4.163 1.083 1.00 0.00 C ATOM 681 O LEU A 43 6.424 -2.970 1.245 1.00 0.00 O ATOM 682 CB LEU A 43 8.177 -5.015 -0.147 1.00 0.00 C ATOM 683 CG LEU A 43 8.797 -5.556 1.142 1.00 0.00 C ATOM 684 CD1 LEU A 43 8.570 -7.056 1.254 1.00 0.00 C ATOM 685 CD2 LEU A 43 10.283 -5.234 1.195 1.00 0.00 C ATOM 0 H LEU A 43 6.852 -3.510 -1.719 1.00 0.00 H new ATOM 0 HA LEU A 43 6.220 -5.903 -0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.482 -5.659 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.596 -4.028 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 43 8.311 -5.071 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.018 -7.424 2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.500 -7.262 1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.030 -7.558 0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 43 10.708 -5.626 2.119 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.785 -5.691 0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 43 10.423 -4.153 1.162 1.00 0.00 H new ATOM 697 N VAL A 44 5.481 -4.883 1.961 1.00 0.00 N ATOM 698 CA VAL A 44 4.969 -4.297 3.194 1.00 0.00 C ATOM 699 C VAL A 44 5.387 -5.118 4.408 1.00 0.00 C ATOM 700 O VAL A 44 5.868 -6.244 4.274 1.00 0.00 O ATOM 701 CB VAL A 44 3.432 -4.187 3.168 1.00 0.00 C ATOM 702 CG1 VAL A 44 2.971 -3.450 1.920 1.00 0.00 C ATOM 703 CG2 VAL A 44 2.799 -5.567 3.247 1.00 0.00 C ATOM 0 H VAL A 44 5.263 -5.872 1.841 1.00 0.00 H new ATOM 0 HA VAL A 44 5.397 -3.297 3.270 1.00 0.00 H new ATOM 0 HB VAL A 44 3.110 -3.615 4.038 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.883 -3.382 1.919 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.397 -2.447 1.911 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.302 -3.992 1.034 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.713 -5.471 3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.126 -6.166 2.397 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.104 -6.055 4.173 1.00 0.00 H new ATOM 713 N LYS A 45 5.201 -4.549 5.594 1.00 0.00 N ATOM 714 CA LYS A 45 5.558 -5.228 6.834 1.00 0.00 C ATOM 715 C LYS A 45 4.493 -5.003 7.903 1.00 0.00 C ATOM 716 O LYS A 45 3.980 -3.896 8.058 1.00 0.00 O ATOM 717 CB LYS A 45 6.915 -4.732 7.339 1.00 0.00 C ATOM 718 CG LYS A 45 7.658 -5.751 8.185 1.00 0.00 C ATOM 719 CD LYS A 45 9.140 -5.426 8.277 1.00 0.00 C ATOM 720 CE LYS A 45 9.421 -4.413 9.375 1.00 0.00 C ATOM 721 NZ LYS A 45 9.372 -5.033 10.728 1.00 0.00 N ATOM 0 H LYS A 45 4.805 -3.618 5.723 1.00 0.00 H new ATOM 0 HA LYS A 45 5.622 -6.297 6.629 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.535 -4.461 6.484 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.766 -3.825 7.925 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.228 -5.777 9.186 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.529 -6.745 7.756 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.703 -6.339 8.471 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.488 -5.034 7.321 1.00 0.00 H new ATOM 0 HE2 LYS A 45 10.403 -3.967 9.215 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.691 -3.605 9.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.175 -4.694 11.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.482 -4.771 11.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.424 -6.068 10.638 1.00 0.00 H new ATOM 735 N ASN A 46 4.166 -6.061 8.638 1.00 0.00 N ATOM 736 CA ASN A 46 3.163 -5.979 9.693 1.00 0.00 C ATOM 737 C ASN A 46 3.802 -5.588 11.022 1.00 0.00 C ATOM 738 O ASN A 46 5.007 -5.350 11.096 1.00 0.00 O ATOM 739 CB ASN A 46 2.434 -7.316 9.838 1.00 0.00 C ATOM 740 CG ASN A 46 3.391 -8.490 9.920 1.00 0.00 C ATOM 741 OD1 ASN A 46 4.480 -8.379 10.483 1.00 0.00 O ATOM 742 ND2 ASN A 46 2.987 -9.623 9.356 1.00 0.00 N ATOM 0 H ASN A 46 4.581 -6.985 8.522 1.00 0.00 H new ATOM 0 HA ASN A 46 2.443 -5.209 9.416 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.814 -7.293 10.734 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.764 -7.455 8.990 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.588 -10.447 9.379 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.076 -9.669 8.900 1.00 0.00 H new ATOM 749 N GLU A 47 2.986 -5.526 12.070 1.00 0.00 N ATOM 750 CA GLU A 47 3.472 -5.165 13.396 1.00 0.00 C ATOM 751 C GLU A 47 4.420 -6.231 13.937 1.00 0.00 C ATOM 752 O GLU A 47 5.440 -5.916 14.550 1.00 0.00 O ATOM 753 CB GLU A 47 2.298 -4.974 14.359 1.00 0.00 C ATOM 754 CG GLU A 47 1.720 -6.280 14.879 1.00 0.00 C ATOM 755 CD GLU A 47 0.314 -6.118 15.424 1.00 0.00 C ATOM 756 OE1 GLU A 47 -0.392 -5.189 14.978 1.00 0.00 O ATOM 757 OE2 GLU A 47 -0.081 -6.920 16.296 1.00 0.00 O ATOM 0 H GLU A 47 1.986 -5.721 12.026 1.00 0.00 H new ATOM 0 HA GLU A 47 4.020 -4.226 13.311 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.627 -4.370 15.204 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.511 -4.414 13.853 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.712 -7.015 14.075 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.367 -6.673 15.663 1.00 0.00 H new ATOM 764 N ALA A 48 4.076 -7.493 13.706 1.00 0.00 N ATOM 765 CA ALA A 48 4.896 -8.606 14.168 1.00 0.00 C ATOM 766 C ALA A 48 6.355 -8.416 13.767 1.00 0.00 C ATOM 767 O ALA A 48 7.265 -8.720 14.537 1.00 0.00 O ATOM 768 CB ALA A 48 4.363 -9.920 13.617 1.00 0.00 C ATOM 0 H ALA A 48 3.234 -7.771 13.201 1.00 0.00 H new ATOM 0 HA ALA A 48 4.845 -8.634 15.256 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.985 -10.742 13.971 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.338 -10.068 13.958 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.383 -9.892 12.528 1.00 0.00 H new ATOM 774 N GLY A 49 6.571 -7.910 12.557 1.00 0.00 N ATOM 775 CA GLY A 49 7.922 -7.689 12.075 1.00 0.00 C ATOM 776 C GLY A 49 8.245 -8.524 10.852 1.00 0.00 C ATOM 777 O GLY A 49 9.411 -8.683 10.491 1.00 0.00 O ATOM 0 H GLY A 49 5.834 -7.649 11.902 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.051 -6.634 11.835 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.631 -7.924 12.869 1.00 0.00 H new ATOM 781 N ARG A 50 7.210 -9.061 10.213 1.00 0.00 N ATOM 782 CA ARG A 50 7.390 -9.886 9.025 1.00 0.00 C ATOM 783 C ARG A 50 6.993 -9.121 7.766 1.00 0.00 C ATOM 784 O ARG A 50 5.921 -8.520 7.705 1.00 0.00 O ATOM 785 CB ARG A 50 6.563 -11.168 9.138 1.00 0.00 C ATOM 786 CG ARG A 50 7.118 -12.164 10.143 1.00 0.00 C ATOM 787 CD ARG A 50 6.621 -13.574 9.862 1.00 0.00 C ATOM 788 NE ARG A 50 7.244 -14.559 10.742 1.00 0.00 N ATOM 789 CZ ARG A 50 7.162 -15.871 10.551 1.00 0.00 C ATOM 790 NH1 ARG A 50 6.487 -16.353 9.516 1.00 0.00 N ATOM 791 NH2 ARG A 50 7.756 -16.704 11.396 1.00 0.00 N ATOM 0 H ARG A 50 6.238 -8.939 10.499 1.00 0.00 H new ATOM 0 HA ARG A 50 8.446 -10.148 8.952 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.543 -10.909 9.422 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.510 -11.644 8.159 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.207 -12.148 10.110 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.825 -11.868 11.150 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.539 -13.609 9.988 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.830 -13.832 8.824 1.00 0.00 H new ATOM 0 HE ARG A 50 7.771 -14.221 11.547 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.029 -15.716 8.864 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.426 -17.361 9.372 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.276 -16.337 12.193 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.692 -17.711 11.249 1.00 0.00 H new ATOM 805 N SER A 51 7.866 -9.148 6.763 1.00 0.00 N ATOM 806 CA SER A 51 7.608 -8.454 5.507 1.00 0.00 C ATOM 807 C SER A 51 7.326 -9.448 4.385 1.00 0.00 C ATOM 808 O SER A 51 8.026 -10.449 4.236 1.00 0.00 O ATOM 809 CB SER A 51 8.801 -7.572 5.134 1.00 0.00 C ATOM 810 OG SER A 51 10.018 -8.290 5.235 1.00 0.00 O ATOM 0 H SER A 51 8.757 -9.643 6.796 1.00 0.00 H new ATOM 0 HA SER A 51 6.728 -7.825 5.642 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.678 -7.200 4.117 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.833 -6.702 5.790 1.00 0.00 H new ATOM 0 HG SER A 51 10.765 -7.704 4.990 1.00 0.00 H new ATOM 816 N GLY A 52 6.293 -9.165 3.597 1.00 0.00 N ATOM 817 CA GLY A 52 5.935 -10.042 2.498 1.00 0.00 C ATOM 818 C GLY A 52 5.449 -9.280 1.282 1.00 0.00 C ATOM 819 O GLY A 52 4.851 -8.211 1.409 1.00 0.00 O ATOM 0 H GLY A 52 5.698 -8.343 3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.800 -10.646 2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.157 -10.731 2.826 1.00 0.00 H new ATOM 823 N TYR A 53 5.706 -9.828 0.100 1.00 0.00 N ATOM 824 CA TYR A 53 5.295 -9.191 -1.145 1.00 0.00 C ATOM 825 C TYR A 53 3.791 -9.335 -1.360 1.00 0.00 C ATOM 826 O TYR A 53 3.247 -10.438 -1.296 1.00 0.00 O ATOM 827 CB TYR A 53 6.051 -9.798 -2.328 1.00 0.00 C ATOM 828 CG TYR A 53 7.530 -9.483 -2.327 1.00 0.00 C ATOM 829 CD1 TYR A 53 7.988 -8.204 -2.622 1.00 0.00 C ATOM 830 CD2 TYR A 53 8.469 -10.463 -2.033 1.00 0.00 C ATOM 831 CE1 TYR A 53 9.338 -7.911 -2.623 1.00 0.00 C ATOM 832 CE2 TYR A 53 9.821 -10.179 -2.030 1.00 0.00 C ATOM 833 CZ TYR A 53 10.250 -8.902 -2.326 1.00 0.00 C ATOM 834 OH TYR A 53 11.596 -8.616 -2.326 1.00 0.00 O ATOM 0 H TYR A 53 6.198 -10.713 -0.022 1.00 0.00 H new ATOM 0 HA TYR A 53 5.534 -8.130 -1.076 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.918 -10.880 -2.317 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.611 -9.433 -3.256 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.276 -7.426 -2.854 1.00 0.00 H new ATOM 0 HD2 TYR A 53 8.137 -11.464 -1.803 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.677 -6.912 -2.855 1.00 0.00 H new ATOM 0 HE2 TYR A 53 10.538 -10.952 -1.797 1.00 0.00 H new ATOM 0 HH TYR A 53 12.102 -9.423 -2.096 1.00 0.00 H new ATOM 844 N ILE A 54 3.126 -8.214 -1.616 1.00 0.00 N ATOM 845 CA ILE A 54 1.686 -8.215 -1.842 1.00 0.00 C ATOM 846 C ILE A 54 1.322 -7.387 -3.070 1.00 0.00 C ATOM 847 O ILE A 54 2.003 -6.424 -3.424 1.00 0.00 O ATOM 848 CB ILE A 54 0.924 -7.665 -0.622 1.00 0.00 C ATOM 849 CG1 ILE A 54 1.323 -6.213 -0.355 1.00 0.00 C ATOM 850 CG2 ILE A 54 1.193 -8.527 0.603 1.00 0.00 C ATOM 851 CD1 ILE A 54 0.302 -5.444 0.453 1.00 0.00 C ATOM 0 H ILE A 54 3.561 -7.293 -1.672 1.00 0.00 H new ATOM 0 HA ILE A 54 1.393 -9.252 -2.006 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.144 -7.695 -0.837 1.00 0.00 H new ATOM 0 HG12 ILE A 54 2.277 -6.198 0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 54 1.477 -5.706 -1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.648 -8.126 1.457 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.863 -9.548 0.409 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.261 -8.526 0.821 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.652 -4.423 0.604 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.648 -5.427 -0.082 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.165 -5.927 1.421 1.00 0.00 H new ATOM 863 N PRO A 55 0.221 -7.767 -3.735 1.00 0.00 N ATOM 864 CA PRO A 55 -0.260 -7.072 -4.932 1.00 0.00 C ATOM 865 C PRO A 55 -0.812 -5.686 -4.615 1.00 0.00 C ATOM 866 O PRO A 55 -1.825 -5.553 -3.929 1.00 0.00 O ATOM 867 CB PRO A 55 -1.374 -7.985 -5.449 1.00 0.00 C ATOM 868 CG PRO A 55 -1.847 -8.725 -4.245 1.00 0.00 C ATOM 869 CD PRO A 55 -0.638 -8.905 -3.369 1.00 0.00 C ATOM 0 HA PRO A 55 0.540 -6.902 -5.653 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -2.181 -7.408 -5.901 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.003 -8.668 -6.213 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.626 -8.167 -3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.275 -9.688 -4.522 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.902 -8.886 -2.312 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.144 -9.858 -3.557 1.00 0.00 H new ATOM 877 N SER A 56 -0.139 -4.657 -5.119 1.00 0.00 N ATOM 878 CA SER A 56 -0.560 -3.280 -4.887 1.00 0.00 C ATOM 879 C SER A 56 -2.062 -3.127 -5.108 1.00 0.00 C ATOM 880 O SER A 56 -2.690 -2.216 -4.570 1.00 0.00 O ATOM 881 CB SER A 56 0.202 -2.328 -5.810 1.00 0.00 C ATOM 882 OG SER A 56 -0.153 -0.979 -5.557 1.00 0.00 O ATOM 0 H SER A 56 0.700 -4.751 -5.691 1.00 0.00 H new ATOM 0 HA SER A 56 -0.335 -3.027 -3.851 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.275 -2.458 -5.666 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.013 -2.575 -6.850 1.00 0.00 H new ATOM 0 HG SER A 56 0.659 -0.445 -5.432 1.00 0.00 H new ATOM 888 N ASN A 57 -2.631 -4.027 -5.904 1.00 0.00 N ATOM 889 CA ASN A 57 -4.059 -3.992 -6.197 1.00 0.00 C ATOM 890 C ASN A 57 -4.879 -3.954 -4.911 1.00 0.00 C ATOM 891 O ASN A 57 -5.909 -3.283 -4.839 1.00 0.00 O ATOM 892 CB ASN A 57 -4.459 -5.210 -7.034 1.00 0.00 C ATOM 893 CG ASN A 57 -3.793 -5.219 -8.396 1.00 0.00 C ATOM 894 OD1 ASN A 57 -3.293 -4.195 -8.862 1.00 0.00 O ATOM 895 ND2 ASN A 57 -3.784 -6.379 -9.042 1.00 0.00 N ATOM 0 H ASN A 57 -2.126 -4.788 -6.357 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.265 -3.085 -6.765 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.193 -6.120 -6.496 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.541 -5.220 -7.162 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.351 -6.447 -9.963 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -4.211 -7.203 -8.617 1.00 0.00 H new ATOM 902 N ILE A 58 -4.414 -4.678 -3.898 1.00 0.00 N ATOM 903 CA ILE A 58 -5.102 -4.725 -2.614 1.00 0.00 C ATOM 904 C ILE A 58 -4.601 -3.627 -1.681 1.00 0.00 C ATOM 905 O ILE A 58 -4.687 -3.750 -0.459 1.00 0.00 O ATOM 906 CB ILE A 58 -4.918 -6.091 -1.927 1.00 0.00 C ATOM 907 CG1 ILE A 58 -3.460 -6.281 -1.504 1.00 0.00 C ATOM 908 CG2 ILE A 58 -5.358 -7.214 -2.854 1.00 0.00 C ATOM 909 CD1 ILE A 58 -3.285 -7.260 -0.364 1.00 0.00 C ATOM 0 H ILE A 58 -3.564 -5.240 -3.942 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.161 -4.570 -2.818 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.542 -6.119 -1.034 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.883 -6.627 -2.362 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.046 -5.316 -1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.222 -8.173 -2.354 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.410 -7.084 -3.109 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.758 -7.191 -3.764 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.227 -7.345 -0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.834 -6.905 0.508 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.668 -8.236 -0.661 1.00 0.00 H new ATOM 921 N LEU A 59 -4.081 -2.554 -2.266 1.00 0.00 N ATOM 922 CA LEU A 59 -3.568 -1.432 -1.487 1.00 0.00 C ATOM 923 C LEU A 59 -4.098 -0.107 -2.025 1.00 0.00 C ATOM 924 O LEU A 59 -4.100 0.126 -3.233 1.00 0.00 O ATOM 925 CB LEU A 59 -2.038 -1.428 -1.508 1.00 0.00 C ATOM 926 CG LEU A 59 -1.352 -2.474 -0.628 1.00 0.00 C ATOM 927 CD1 LEU A 59 0.141 -2.197 -0.535 1.00 0.00 C ATOM 928 CD2 LEU A 59 -1.979 -2.499 0.758 1.00 0.00 C ATOM 0 H LEU A 59 -4.003 -2.437 -3.276 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.911 -1.549 -0.459 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.708 -1.575 -2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.693 -0.441 -1.201 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.491 -3.454 -1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.612 -2.951 0.095 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.580 -2.231 -1.532 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.302 -1.210 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -1.478 -3.249 1.370 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.871 -1.519 1.224 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -3.037 -2.747 0.674 1.00 0.00 H new ATOM 940 N GLU A 60 -4.546 0.757 -1.120 1.00 0.00 N ATOM 941 CA GLU A 60 -5.077 2.059 -1.505 1.00 0.00 C ATOM 942 C GLU A 60 -4.596 3.148 -0.550 1.00 0.00 C ATOM 943 O GLU A 60 -4.151 2.877 0.566 1.00 0.00 O ATOM 944 CB GLU A 60 -6.607 2.024 -1.526 1.00 0.00 C ATOM 945 CG GLU A 60 -7.188 1.629 -2.874 1.00 0.00 C ATOM 946 CD GLU A 60 -6.571 2.401 -4.024 1.00 0.00 C ATOM 947 OE1 GLU A 60 -5.542 1.940 -4.562 1.00 0.00 O ATOM 948 OE2 GLU A 60 -7.115 3.465 -4.385 1.00 0.00 O ATOM 0 H GLU A 60 -4.552 0.579 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.711 2.290 -2.505 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.956 1.322 -0.769 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.988 3.007 -1.249 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.033 0.562 -3.033 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.265 1.797 -2.865 1.00 0.00 H new ATOM 955 N PRO A 61 -4.685 4.409 -0.998 1.00 0.00 N ATOM 956 CA PRO A 61 -4.264 5.564 -0.199 1.00 0.00 C ATOM 957 C PRO A 61 -5.187 5.816 0.988 1.00 0.00 C ATOM 958 O PRO A 61 -6.378 6.081 0.816 1.00 0.00 O ATOM 959 CB PRO A 61 -4.338 6.727 -1.192 1.00 0.00 C ATOM 960 CG PRO A 61 -5.343 6.297 -2.204 1.00 0.00 C ATOM 961 CD PRO A 61 -5.205 4.804 -2.317 1.00 0.00 C ATOM 0 HA PRO A 61 -3.275 5.420 0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.643 7.650 -0.699 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.368 6.917 -1.653 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.351 6.573 -1.895 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.161 6.779 -3.164 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.161 4.327 -2.531 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -4.522 4.523 -3.119 1.00 0.00 H new