USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=10 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+ -130:sc= -0.857! (180deg=-3.56!) USER MOD Single : A 10 MET CE :methyl -118:sc= -6.49! (180deg=-10.7!) USER MOD Single : A 11 GLN : amide:sc= -0.273 K(o=-0.27,f=-1.2) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.22 X(o=-1.2,f=-1.6) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.182 X(o=0.18,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HE2:sc= -0.066 K(o=-0.066,f=-4.2!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 151:sc= -1.14 (180deg=-2.48!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -3.54! C(o=-3.5!,f=-18!) USER MOD Single : A 51 SER OG : rot 37:sc= 0.00917 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 5.927 5.809 4.045 1.00 0.00 N ATOM 67 CA LEU A 8 4.656 5.592 3.362 1.00 0.00 C ATOM 68 C LEU A 8 3.909 4.407 3.965 1.00 0.00 C ATOM 69 O LEU A 8 4.503 3.371 4.263 1.00 0.00 O ATOM 70 CB LEU A 8 4.891 5.355 1.869 1.00 0.00 C ATOM 71 CG LEU A 8 3.653 5.425 0.975 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.037 5.832 -0.439 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.924 4.089 0.968 1.00 0.00 C ATOM 0 HA LEU A 8 4.046 6.486 3.490 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.613 6.091 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.349 4.374 1.745 1.00 0.00 H new ATOM 0 HG LEU A 8 2.980 6.182 1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.143 5.876 -1.060 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.514 6.812 -0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.730 5.100 -0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.045 4.157 0.327 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.590 3.313 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.614 3.838 1.982 1.00 0.00 H new ATOM 85 N LYS A 9 2.602 4.566 4.141 1.00 0.00 N ATOM 86 CA LYS A 9 1.771 3.509 4.705 1.00 0.00 C ATOM 87 C LYS A 9 0.476 3.354 3.913 1.00 0.00 C ATOM 88 O LYS A 9 -0.059 4.327 3.384 1.00 0.00 O ATOM 89 CB LYS A 9 1.451 3.811 6.171 1.00 0.00 C ATOM 90 CG LYS A 9 2.677 3.837 7.068 1.00 0.00 C ATOM 91 CD LYS A 9 2.342 3.396 8.483 1.00 0.00 C ATOM 92 CE LYS A 9 1.985 1.919 8.536 1.00 0.00 C ATOM 93 NZ LYS A 9 0.522 1.695 8.372 1.00 0.00 N ATOM 0 H LYS A 9 2.095 5.418 3.901 1.00 0.00 H new ATOM 0 HA LYS A 9 2.327 2.573 4.646 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.945 4.775 6.233 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.754 3.061 6.544 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.445 3.184 6.655 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.093 4.844 7.089 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.193 3.590 9.137 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.508 3.987 8.862 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.524 1.387 7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.312 1.500 9.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.179 1.070 9.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.023 2.606 8.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.340 1.252 7.449 1.00 0.00 H new ATOM 107 N MET A 10 -0.022 2.124 3.838 1.00 0.00 N ATOM 108 CA MET A 10 -1.256 1.843 3.113 1.00 0.00 C ATOM 109 C MET A 10 -2.124 0.852 3.881 1.00 0.00 C ATOM 110 O MET A 10 -1.646 0.163 4.782 1.00 0.00 O ATOM 111 CB MET A 10 -0.940 1.291 1.721 1.00 0.00 C ATOM 112 CG MET A 10 -0.355 2.327 0.775 1.00 0.00 C ATOM 113 SD MET A 10 -0.380 1.788 -0.946 1.00 0.00 S ATOM 114 CE MET A 10 -1.693 2.814 -1.603 1.00 0.00 C ATOM 0 H MET A 10 0.409 1.307 4.270 1.00 0.00 H new ATOM 0 HA MET A 10 -1.808 2.777 3.009 1.00 0.00 H new ATOM 0 HB2 MET A 10 -0.238 0.463 1.818 1.00 0.00 H new ATOM 0 HB3 MET A 10 -1.853 0.886 1.284 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.916 3.257 0.869 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.672 2.543 1.069 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.505 2.181 -1.961 1.00 0.00 H new ATOM 0 HE2 MET A 10 -2.066 3.474 -0.819 1.00 0.00 H new ATOM 0 HE3 MET A 10 -1.308 3.413 -2.429 1.00 0.00 H new ATOM 124 N GLN A 11 -3.401 0.785 3.518 1.00 0.00 N ATOM 125 CA GLN A 11 -4.335 -0.122 4.175 1.00 0.00 C ATOM 126 C GLN A 11 -4.907 -1.127 3.182 1.00 0.00 C ATOM 127 O GLN A 11 -5.366 -0.756 2.101 1.00 0.00 O ATOM 128 CB GLN A 11 -5.469 0.668 4.831 1.00 0.00 C ATOM 129 CG GLN A 11 -6.202 1.591 3.870 1.00 0.00 C ATOM 130 CD GLN A 11 -7.398 2.268 4.510 1.00 0.00 C ATOM 131 OE1 GLN A 11 -8.019 1.724 5.424 1.00 0.00 O ATOM 132 NE2 GLN A 11 -7.728 3.462 4.032 1.00 0.00 N ATOM 0 H GLN A 11 -3.812 1.348 2.773 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.791 -0.670 4.945 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.183 -0.031 5.266 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.062 1.260 5.651 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.512 2.351 3.504 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.534 1.018 3.004 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.185 3.875 3.274 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.524 3.966 4.423 1.00 0.00 H new ATOM 141 N VAL A 12 -4.877 -2.403 3.554 1.00 0.00 N ATOM 142 CA VAL A 12 -5.393 -3.462 2.696 1.00 0.00 C ATOM 143 C VAL A 12 -6.858 -3.224 2.349 1.00 0.00 C ATOM 144 O VAL A 12 -7.639 -2.766 3.185 1.00 0.00 O ATOM 145 CB VAL A 12 -5.253 -4.843 3.364 1.00 0.00 C ATOM 146 CG1 VAL A 12 -5.786 -5.935 2.449 1.00 0.00 C ATOM 147 CG2 VAL A 12 -3.803 -5.110 3.737 1.00 0.00 C ATOM 0 H VAL A 12 -4.500 -2.728 4.445 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.799 -3.446 1.782 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.846 -4.847 4.279 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.679 -6.903 2.938 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.839 -5.750 2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.223 -5.935 1.516 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.723 -6.090 4.208 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.186 -5.087 2.839 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.459 -4.344 4.432 1.00 0.00 H new ATOM 157 N LEU A 13 -7.226 -3.538 1.112 1.00 0.00 N ATOM 158 CA LEU A 13 -8.600 -3.358 0.653 1.00 0.00 C ATOM 159 C LEU A 13 -9.267 -4.705 0.393 1.00 0.00 C ATOM 160 O LEU A 13 -10.474 -4.858 0.583 1.00 0.00 O ATOM 161 CB LEU A 13 -8.626 -2.508 -0.618 1.00 0.00 C ATOM 162 CG LEU A 13 -9.909 -1.714 -0.868 1.00 0.00 C ATOM 163 CD1 LEU A 13 -9.909 -0.430 -0.053 1.00 0.00 C ATOM 164 CD2 LEU A 13 -10.067 -1.408 -2.350 1.00 0.00 C ATOM 0 H LEU A 13 -6.593 -3.918 0.409 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.156 -2.844 1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.791 -1.808 -0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.455 -3.163 -1.473 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.757 -2.321 -0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.829 0.122 -0.244 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.844 -0.672 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.053 0.182 -0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.985 -0.843 -2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.215 -0.821 -2.693 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.114 -2.341 -2.911 1.00 0.00 H new ATOM 176 N TYR A 14 -8.474 -5.677 -0.043 1.00 0.00 N ATOM 177 CA TYR A 14 -8.988 -7.011 -0.330 1.00 0.00 C ATOM 178 C TYR A 14 -8.108 -8.083 0.307 1.00 0.00 C ATOM 179 O TYR A 14 -6.896 -8.111 0.098 1.00 0.00 O ATOM 180 CB TYR A 14 -9.070 -7.235 -1.841 1.00 0.00 C ATOM 181 CG TYR A 14 -9.905 -6.201 -2.561 1.00 0.00 C ATOM 182 CD1 TYR A 14 -11.292 -6.215 -2.473 1.00 0.00 C ATOM 183 CD2 TYR A 14 -9.308 -5.209 -3.329 1.00 0.00 C ATOM 184 CE1 TYR A 14 -12.059 -5.272 -3.130 1.00 0.00 C ATOM 185 CE2 TYR A 14 -10.067 -4.262 -3.989 1.00 0.00 C ATOM 186 CZ TYR A 14 -11.442 -4.298 -3.887 1.00 0.00 C ATOM 187 OH TYR A 14 -12.202 -3.357 -4.542 1.00 0.00 O ATOM 0 H TYR A 14 -7.473 -5.566 -0.205 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.988 -7.086 0.097 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.062 -7.229 -2.256 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.487 -8.224 -2.031 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -11.779 -6.976 -1.881 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.232 -5.178 -3.411 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -13.136 -5.297 -3.051 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.586 -3.498 -4.582 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.614 -2.743 -5.029 1.00 0.00 H new ATOM 197 N GLU A 15 -8.729 -8.964 1.085 1.00 0.00 N ATOM 198 CA GLU A 15 -8.003 -10.038 1.753 1.00 0.00 C ATOM 199 C GLU A 15 -7.186 -10.847 0.751 1.00 0.00 C ATOM 200 O GLU A 15 -7.671 -11.196 -0.326 1.00 0.00 O ATOM 201 CB GLU A 15 -8.976 -10.956 2.495 1.00 0.00 C ATOM 202 CG GLU A 15 -8.288 -12.011 3.346 1.00 0.00 C ATOM 203 CD GLU A 15 -7.910 -13.246 2.552 1.00 0.00 C ATOM 204 OE1 GLU A 15 -8.706 -13.659 1.682 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.818 -13.799 2.800 1.00 0.00 O ATOM 0 H GLU A 15 -9.732 -8.955 1.268 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.320 -9.588 2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.620 -10.350 3.133 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.621 -11.451 1.769 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.391 -11.583 3.794 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.947 -12.298 4.165 1.00 0.00 H new ATOM 212 N PHE A 16 -5.942 -11.143 1.112 1.00 0.00 N ATOM 213 CA PHE A 16 -5.055 -11.910 0.245 1.00 0.00 C ATOM 214 C PHE A 16 -4.240 -12.915 1.053 1.00 0.00 C ATOM 215 O PHE A 16 -3.616 -12.563 2.053 1.00 0.00 O ATOM 216 CB PHE A 16 -4.118 -10.972 -0.519 1.00 0.00 C ATOM 217 CG PHE A 16 -2.947 -11.675 -1.145 1.00 0.00 C ATOM 218 CD1 PHE A 16 -1.777 -11.871 -0.430 1.00 0.00 C ATOM 219 CD2 PHE A 16 -3.017 -12.139 -2.449 1.00 0.00 C ATOM 220 CE1 PHE A 16 -0.697 -12.517 -1.002 1.00 0.00 C ATOM 221 CE2 PHE A 16 -1.941 -12.786 -3.026 1.00 0.00 C ATOM 222 CZ PHE A 16 -0.779 -12.974 -2.303 1.00 0.00 C ATOM 0 H PHE A 16 -5.525 -10.863 2.000 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.670 -12.458 -0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.684 -10.461 -1.298 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.750 -10.205 0.162 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.708 -11.515 0.587 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.922 -11.993 -3.020 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.209 -12.664 -0.433 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.008 -13.145 -4.042 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.064 -13.477 -2.754 1.00 0.00 H new ATOM 232 N GLU A 17 -4.252 -14.169 0.611 1.00 0.00 N ATOM 233 CA GLU A 17 -3.515 -15.226 1.293 1.00 0.00 C ATOM 234 C GLU A 17 -2.141 -15.427 0.661 1.00 0.00 C ATOM 235 O GLU A 17 -2.020 -15.563 -0.556 1.00 0.00 O ATOM 236 CB GLU A 17 -4.304 -16.536 1.253 1.00 0.00 C ATOM 237 CG GLU A 17 -3.839 -17.559 2.276 1.00 0.00 C ATOM 238 CD GLU A 17 -2.618 -18.331 1.816 1.00 0.00 C ATOM 239 OE1 GLU A 17 -2.428 -18.465 0.589 1.00 0.00 O ATOM 240 OE2 GLU A 17 -1.851 -18.800 2.683 1.00 0.00 O ATOM 0 H GLU A 17 -4.764 -14.477 -0.216 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.377 -14.925 2.332 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.359 -16.320 1.422 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.223 -16.969 0.256 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.612 -17.052 3.214 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.650 -18.258 2.480 1.00 0.00 H new ATOM 247 N ALA A 18 -1.108 -15.445 1.497 1.00 0.00 N ATOM 248 CA ALA A 18 0.257 -15.630 1.021 1.00 0.00 C ATOM 249 C ALA A 18 0.576 -17.110 0.834 1.00 0.00 C ATOM 250 O ALA A 18 0.469 -17.901 1.771 1.00 0.00 O ATOM 251 CB ALA A 18 1.244 -14.993 1.987 1.00 0.00 C ATOM 0 H ALA A 18 -1.191 -15.334 2.508 1.00 0.00 H new ATOM 0 HA ALA A 18 0.348 -15.140 0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.259 -15.139 1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.037 -13.926 2.067 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.144 -15.457 2.968 1.00 0.00 H new ATOM 257 N ARG A 19 0.969 -17.477 -0.381 1.00 0.00 N ATOM 258 CA ARG A 19 1.302 -18.862 -0.691 1.00 0.00 C ATOM 259 C ARG A 19 2.814 -19.055 -0.759 1.00 0.00 C ATOM 260 O ARG A 19 3.324 -20.138 -0.478 1.00 0.00 O ATOM 261 CB ARG A 19 0.664 -19.278 -2.018 1.00 0.00 C ATOM 262 CG ARG A 19 -0.830 -19.007 -2.086 1.00 0.00 C ATOM 263 CD ARG A 19 -1.296 -18.815 -3.521 1.00 0.00 C ATOM 264 NE ARG A 19 -0.988 -19.972 -4.356 1.00 0.00 N ATOM 265 CZ ARG A 19 -0.962 -19.934 -5.684 1.00 0.00 C ATOM 266 NH1 ARG A 19 -1.225 -18.803 -6.323 1.00 0.00 N ATOM 267 NH2 ARG A 19 -0.673 -21.030 -6.374 1.00 0.00 N ATOM 0 H ARG A 19 1.065 -16.834 -1.167 1.00 0.00 H new ATOM 0 HA ARG A 19 0.908 -19.491 0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.158 -18.747 -2.832 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.840 -20.342 -2.178 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.373 -19.837 -1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.066 -18.117 -1.503 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.371 -18.636 -3.532 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.821 -17.928 -3.941 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.781 -20.858 -3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.448 -17.959 -5.795 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.204 -18.777 -7.342 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.471 -21.902 -5.885 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.653 -21.000 -7.393 1.00 0.00 H new ATOM 281 N ASN A 20 3.524 -17.996 -1.135 1.00 0.00 N ATOM 282 CA ASN A 20 4.978 -18.050 -1.241 1.00 0.00 C ATOM 283 C ASN A 20 5.631 -17.844 0.122 1.00 0.00 C ATOM 284 O ASN A 20 5.093 -17.168 1.000 1.00 0.00 O ATOM 285 CB ASN A 20 5.478 -16.989 -2.224 1.00 0.00 C ATOM 286 CG ASN A 20 4.497 -16.740 -3.354 1.00 0.00 C ATOM 287 OD1 ASN A 20 4.327 -15.607 -3.805 1.00 0.00 O ATOM 288 ND2 ASN A 20 3.848 -17.802 -3.818 1.00 0.00 N ATOM 0 H ASN A 20 3.117 -17.091 -1.371 1.00 0.00 H new ATOM 0 HA ASN A 20 5.254 -19.038 -1.611 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.656 -16.056 -1.689 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.435 -17.305 -2.640 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.177 -17.697 -4.579 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.021 -18.722 -3.414 1.00 0.00 H new ATOM 295 N PRO A 21 6.819 -18.439 0.305 1.00 0.00 N ATOM 296 CA PRO A 21 7.572 -18.335 1.558 1.00 0.00 C ATOM 297 C PRO A 21 8.129 -16.934 1.785 1.00 0.00 C ATOM 298 O PRO A 21 8.715 -16.650 2.830 1.00 0.00 O ATOM 299 CB PRO A 21 8.712 -19.340 1.372 1.00 0.00 C ATOM 300 CG PRO A 21 8.888 -19.444 -0.103 1.00 0.00 C ATOM 301 CD PRO A 21 7.519 -19.260 -0.698 1.00 0.00 C ATOM 0 HA PRO A 21 6.946 -18.536 2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.626 -18.996 1.856 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.463 -20.307 1.810 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.578 -18.683 -0.468 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.306 -20.412 -0.379 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.565 -18.760 -1.665 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.018 -20.215 -0.856 1.00 0.00 H new ATOM 309 N ARG A 22 7.942 -16.061 0.800 1.00 0.00 N ATOM 310 CA ARG A 22 8.426 -14.689 0.893 1.00 0.00 C ATOM 311 C ARG A 22 7.265 -13.700 0.874 1.00 0.00 C ATOM 312 O ARG A 22 7.450 -12.516 0.592 1.00 0.00 O ATOM 313 CB ARG A 22 9.387 -14.386 -0.259 1.00 0.00 C ATOM 314 CG ARG A 22 8.740 -14.479 -1.631 1.00 0.00 C ATOM 315 CD ARG A 22 9.596 -13.812 -2.697 1.00 0.00 C ATOM 316 NE ARG A 22 9.281 -14.300 -4.037 1.00 0.00 N ATOM 317 CZ ARG A 22 9.878 -13.859 -5.138 1.00 0.00 C ATOM 318 NH1 ARG A 22 10.817 -12.926 -5.060 1.00 0.00 N ATOM 319 NH2 ARG A 22 9.537 -14.352 -6.322 1.00 0.00 N ATOM 0 H ARG A 22 7.459 -16.280 -0.071 1.00 0.00 H new ATOM 0 HA ARG A 22 8.957 -14.581 1.839 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.796 -13.384 -0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.226 -15.081 -0.214 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.584 -15.526 -1.891 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.758 -14.007 -1.604 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.446 -12.733 -2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.649 -13.995 -2.483 1.00 0.00 H new ATOM 0 HE ARG A 22 8.563 -15.019 -4.132 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.083 -12.545 -4.152 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.273 -12.590 -5.908 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.816 -15.070 -6.387 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.996 -14.013 -7.167 1.00 0.00 H new ATOM 333 N GLU A 23 6.068 -14.194 1.177 1.00 0.00 N ATOM 334 CA GLU A 23 4.877 -13.353 1.193 1.00 0.00 C ATOM 335 C GLU A 23 4.338 -13.200 2.613 1.00 0.00 C ATOM 336 O GLU A 23 4.923 -13.711 3.569 1.00 0.00 O ATOM 337 CB GLU A 23 3.796 -13.943 0.286 1.00 0.00 C ATOM 338 CG GLU A 23 3.970 -13.587 -1.181 1.00 0.00 C ATOM 339 CD GLU A 23 2.715 -13.833 -1.994 1.00 0.00 C ATOM 340 OE1 GLU A 23 1.793 -14.496 -1.475 1.00 0.00 O ATOM 341 OE2 GLU A 23 2.654 -13.364 -3.150 1.00 0.00 O ATOM 0 H GLU A 23 5.898 -15.171 1.414 1.00 0.00 H new ATOM 0 HA GLU A 23 5.155 -12.367 0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.799 -15.028 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.820 -13.593 0.623 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.253 -12.538 -1.265 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.789 -14.173 -1.598 1.00 0.00 H new ATOM 348 N LEU A 24 3.221 -12.494 2.742 1.00 0.00 N ATOM 349 CA LEU A 24 2.602 -12.273 4.044 1.00 0.00 C ATOM 350 C LEU A 24 1.087 -12.150 3.913 1.00 0.00 C ATOM 351 O LEU A 24 0.584 -11.379 3.096 1.00 0.00 O ATOM 352 CB LEU A 24 3.173 -11.012 4.696 1.00 0.00 C ATOM 353 CG LEU A 24 2.641 -10.676 6.089 1.00 0.00 C ATOM 354 CD1 LEU A 24 3.457 -11.386 7.158 1.00 0.00 C ATOM 355 CD2 LEU A 24 2.654 -9.171 6.316 1.00 0.00 C ATOM 0 H LEU A 24 2.725 -12.065 1.961 1.00 0.00 H new ATOM 0 HA LEU A 24 2.825 -13.133 4.675 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.256 -11.118 4.759 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.973 -10.165 4.039 1.00 0.00 H new ATOM 0 HG LEU A 24 1.610 -11.025 6.157 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.063 -11.135 8.143 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.395 -12.464 7.007 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.498 -11.069 7.092 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.272 -8.950 7.313 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.675 -8.799 6.228 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.025 -8.685 5.570 1.00 0.00 H new ATOM 367 N THR A 25 0.364 -12.914 4.726 1.00 0.00 N ATOM 368 CA THR A 25 -1.093 -12.889 4.703 1.00 0.00 C ATOM 369 C THR A 25 -1.630 -11.561 5.224 1.00 0.00 C ATOM 370 O THR A 25 -1.107 -11.005 6.190 1.00 0.00 O ATOM 371 CB THR A 25 -1.688 -14.036 5.542 1.00 0.00 C ATOM 372 OG1 THR A 25 -1.006 -15.261 5.251 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.174 -14.197 5.261 1.00 0.00 C ATOM 0 H THR A 25 0.764 -13.558 5.409 1.00 0.00 H new ATOM 0 HA THR A 25 -1.394 -13.015 3.663 1.00 0.00 H new ATOM 0 HB THR A 25 -1.558 -13.791 6.596 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.389 -15.985 5.790 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.572 -15.013 5.865 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.694 -13.272 5.512 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.322 -14.421 4.205 1.00 0.00 H new ATOM 381 N VAL A 26 -2.677 -11.057 4.580 1.00 0.00 N ATOM 382 CA VAL A 26 -3.286 -9.794 4.980 1.00 0.00 C ATOM 383 C VAL A 26 -4.799 -9.832 4.801 1.00 0.00 C ATOM 384 O VAL A 26 -5.330 -10.684 4.088 1.00 0.00 O ATOM 385 CB VAL A 26 -2.714 -8.614 4.173 1.00 0.00 C ATOM 386 CG1 VAL A 26 -1.207 -8.521 4.357 1.00 0.00 C ATOM 387 CG2 VAL A 26 -3.072 -8.753 2.701 1.00 0.00 C ATOM 0 H VAL A 26 -3.122 -11.504 3.778 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.052 -9.650 6.035 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.159 -7.692 4.546 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.821 -7.681 3.779 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.978 -8.371 5.412 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.741 -9.444 4.012 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.660 -7.911 2.145 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.657 -9.683 2.312 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.156 -8.765 2.590 1.00 0.00 H new ATOM 397 N VAL A 27 -5.491 -8.902 5.452 1.00 0.00 N ATOM 398 CA VAL A 27 -6.944 -8.828 5.363 1.00 0.00 C ATOM 399 C VAL A 27 -7.413 -7.383 5.232 1.00 0.00 C ATOM 400 O VAL A 27 -6.750 -6.460 5.703 1.00 0.00 O ATOM 401 CB VAL A 27 -7.615 -9.464 6.595 1.00 0.00 C ATOM 402 CG1 VAL A 27 -7.220 -10.928 6.722 1.00 0.00 C ATOM 403 CG2 VAL A 27 -7.253 -8.694 7.856 1.00 0.00 C ATOM 0 H VAL A 27 -5.068 -8.189 6.047 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.236 -9.384 4.472 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.696 -9.414 6.465 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.703 -11.361 7.598 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.535 -11.469 5.829 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.138 -11.005 6.830 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.736 -9.157 8.716 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.172 -8.710 7.994 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.592 -7.662 7.762 1.00 0.00 H new ATOM 413 N GLN A 28 -8.562 -7.196 4.590 1.00 0.00 N ATOM 414 CA GLN A 28 -9.120 -5.863 4.397 1.00 0.00 C ATOM 415 C GLN A 28 -9.174 -5.099 5.716 1.00 0.00 C ATOM 416 O GLN A 28 -9.370 -5.688 6.778 1.00 0.00 O ATOM 417 CB GLN A 28 -10.521 -5.956 3.791 1.00 0.00 C ATOM 418 CG GLN A 28 -11.229 -4.615 3.684 1.00 0.00 C ATOM 419 CD GLN A 28 -12.723 -4.759 3.471 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.509 -4.649 4.413 1.00 0.00 O ATOM 421 NE2 GLN A 28 -13.123 -5.005 2.229 1.00 0.00 N ATOM 0 H GLN A 28 -9.124 -7.950 4.195 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.470 -5.321 3.710 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.449 -6.400 2.798 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.126 -6.629 4.398 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.049 -4.040 4.592 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.801 -4.047 2.858 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.437 -5.088 1.479 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.117 -5.111 2.025 1.00 0.00 H new ATOM 430 N GLY A 29 -8.997 -3.783 5.640 1.00 0.00 N ATOM 431 CA GLY A 29 -9.028 -2.960 6.835 1.00 0.00 C ATOM 432 C GLY A 29 -7.680 -2.888 7.525 1.00 0.00 C ATOM 433 O GLY A 29 -7.320 -1.855 8.087 1.00 0.00 O ATOM 0 H GLY A 29 -8.833 -3.273 4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.352 -1.953 6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.767 -3.360 7.529 1.00 0.00 H new ATOM 437 N GLU A 30 -6.935 -3.988 7.482 1.00 0.00 N ATOM 438 CA GLU A 30 -5.621 -4.044 8.110 1.00 0.00 C ATOM 439 C GLU A 30 -4.715 -2.938 7.576 1.00 0.00 C ATOM 440 O GLU A 30 -4.860 -2.497 6.436 1.00 0.00 O ATOM 441 CB GLU A 30 -4.974 -5.410 7.868 1.00 0.00 C ATOM 442 CG GLU A 30 -3.626 -5.574 8.551 1.00 0.00 C ATOM 443 CD GLU A 30 -3.751 -5.765 10.050 1.00 0.00 C ATOM 444 OE1 GLU A 30 -4.163 -4.808 10.738 1.00 0.00 O ATOM 445 OE2 GLU A 30 -3.437 -6.872 10.535 1.00 0.00 O ATOM 0 H GLU A 30 -7.219 -4.851 7.019 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.752 -3.896 9.182 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.648 -6.190 8.222 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.849 -5.559 6.795 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.107 -6.431 8.121 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.012 -4.696 8.350 1.00 0.00 H new ATOM 452 N LYS A 31 -3.780 -2.494 8.409 1.00 0.00 N ATOM 453 CA LYS A 31 -2.849 -1.440 8.024 1.00 0.00 C ATOM 454 C LYS A 31 -1.431 -1.988 7.893 1.00 0.00 C ATOM 455 O LYS A 31 -1.033 -2.892 8.629 1.00 0.00 O ATOM 456 CB LYS A 31 -2.876 -0.306 9.051 1.00 0.00 C ATOM 457 CG LYS A 31 -4.209 -0.164 9.765 1.00 0.00 C ATOM 458 CD LYS A 31 -4.117 0.806 10.931 1.00 0.00 C ATOM 459 CE LYS A 31 -5.463 1.445 11.232 1.00 0.00 C ATOM 460 NZ LYS A 31 -6.315 0.570 12.084 1.00 0.00 N ATOM 0 H LYS A 31 -3.647 -2.848 9.356 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.161 -1.051 7.055 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.094 -0.478 9.790 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.640 0.633 8.550 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.965 0.183 9.061 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.535 -1.139 10.127 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.757 0.280 11.815 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.387 1.583 10.703 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.307 2.400 11.734 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.981 1.657 10.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.224 1.042 12.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.485 -0.332 11.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.832 0.388 12.987 1.00 0.00 H new ATOM 474 N LEU A 32 -0.673 -1.435 6.952 1.00 0.00 N ATOM 475 CA LEU A 32 0.702 -1.867 6.726 1.00 0.00 C ATOM 476 C LEU A 32 1.571 -0.701 6.269 1.00 0.00 C ATOM 477 O LEU A 32 1.061 0.344 5.865 1.00 0.00 O ATOM 478 CB LEU A 32 0.740 -2.987 5.684 1.00 0.00 C ATOM 479 CG LEU A 32 -0.112 -4.219 5.990 1.00 0.00 C ATOM 480 CD1 LEU A 32 -0.459 -4.960 4.709 1.00 0.00 C ATOM 481 CD2 LEU A 32 0.612 -5.140 6.962 1.00 0.00 C ATOM 0 H LEU A 32 -0.987 -0.687 6.334 1.00 0.00 H new ATOM 0 HA LEU A 32 1.099 -2.243 7.669 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.418 -2.576 4.727 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.775 -3.307 5.562 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.040 -3.888 6.456 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.066 -5.834 4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.018 -4.299 4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.458 -5.279 4.213 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.009 -6.012 7.169 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.556 -5.463 6.523 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.808 -4.606 7.892 1.00 0.00 H new ATOM 493 N GLU A 33 2.886 -0.888 6.333 1.00 0.00 N ATOM 494 CA GLU A 33 3.825 0.150 5.924 1.00 0.00 C ATOM 495 C GLU A 33 4.507 -0.221 4.610 1.00 0.00 C ATOM 496 O GLU A 33 5.210 -1.228 4.525 1.00 0.00 O ATOM 497 CB GLU A 33 4.878 0.374 7.012 1.00 0.00 C ATOM 498 CG GLU A 33 6.190 0.928 6.484 1.00 0.00 C ATOM 499 CD GLU A 33 7.048 1.537 7.576 1.00 0.00 C ATOM 500 OE1 GLU A 33 6.495 1.877 8.643 1.00 0.00 O ATOM 501 OE2 GLU A 33 8.271 1.674 7.364 1.00 0.00 O ATOM 0 H GLU A 33 3.324 -1.748 6.664 1.00 0.00 H new ATOM 0 HA GLU A 33 3.265 1.073 5.775 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.477 1.061 7.758 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.070 -0.571 7.520 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.746 0.129 5.993 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.982 1.684 5.726 1.00 0.00 H new ATOM 508 N VAL A 34 4.293 0.600 3.587 1.00 0.00 N ATOM 509 CA VAL A 34 4.887 0.359 2.277 1.00 0.00 C ATOM 510 C VAL A 34 6.401 0.533 2.319 1.00 0.00 C ATOM 511 O VAL A 34 6.911 1.490 2.904 1.00 0.00 O ATOM 512 CB VAL A 34 4.302 1.308 1.213 1.00 0.00 C ATOM 513 CG1 VAL A 34 4.946 1.053 -0.141 1.00 0.00 C ATOM 514 CG2 VAL A 34 2.791 1.149 1.132 1.00 0.00 C ATOM 0 H VAL A 34 3.713 1.437 3.640 1.00 0.00 H new ATOM 0 HA VAL A 34 4.650 -0.670 2.006 1.00 0.00 H new ATOM 0 HB VAL A 34 4.522 2.335 1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.521 1.732 -0.880 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.021 1.221 -0.070 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.759 0.023 -0.445 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.394 1.826 0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.547 0.121 0.863 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.348 1.385 2.099 1.00 0.00 H new ATOM 524 N LEU A 35 7.115 -0.398 1.696 1.00 0.00 N ATOM 525 CA LEU A 35 8.572 -0.348 1.661 1.00 0.00 C ATOM 526 C LEU A 35 9.076 -0.124 0.239 1.00 0.00 C ATOM 527 O LEU A 35 9.785 0.845 -0.034 1.00 0.00 O ATOM 528 CB LEU A 35 9.160 -1.643 2.224 1.00 0.00 C ATOM 529 CG LEU A 35 8.895 -1.911 3.706 1.00 0.00 C ATOM 530 CD1 LEU A 35 9.030 -3.394 4.013 1.00 0.00 C ATOM 531 CD2 LEU A 35 9.845 -1.097 4.573 1.00 0.00 C ATOM 0 H LEU A 35 6.709 -1.196 1.208 1.00 0.00 H new ATOM 0 HA LEU A 35 8.897 0.490 2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.764 -2.479 1.648 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.238 -1.628 2.065 1.00 0.00 H new ATOM 0 HG LEU A 35 7.874 -1.605 3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.838 -3.565 5.072 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.310 -3.956 3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.039 -3.726 3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.642 -1.300 5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.874 -1.372 4.342 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.700 -0.035 4.374 1.00 0.00 H new ATOM 543 N ASP A 36 8.703 -1.025 -0.664 1.00 0.00 N ATOM 544 CA ASP A 36 9.114 -0.925 -2.059 1.00 0.00 C ATOM 545 C ASP A 36 7.900 -0.853 -2.980 1.00 0.00 C ATOM 546 O ASP A 36 7.235 -1.860 -3.227 1.00 0.00 O ATOM 547 CB ASP A 36 9.991 -2.118 -2.442 1.00 0.00 C ATOM 548 CG ASP A 36 10.871 -1.829 -3.642 1.00 0.00 C ATOM 549 OD1 ASP A 36 11.425 -0.712 -3.715 1.00 0.00 O ATOM 550 OD2 ASP A 36 11.006 -2.718 -4.508 1.00 0.00 O ATOM 0 H ASP A 36 8.117 -1.833 -0.454 1.00 0.00 H new ATOM 0 HA ASP A 36 9.691 -0.008 -2.177 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.618 -2.392 -1.593 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.356 -2.977 -2.659 1.00 0.00 H new ATOM 555 N HIS A 37 7.615 0.343 -3.484 1.00 0.00 N ATOM 556 CA HIS A 37 6.480 0.546 -4.377 1.00 0.00 C ATOM 557 C HIS A 37 6.950 0.786 -5.808 1.00 0.00 C ATOM 558 O HIS A 37 6.438 1.665 -6.501 1.00 0.00 O ATOM 559 CB HIS A 37 5.634 1.727 -3.900 1.00 0.00 C ATOM 560 CG HIS A 37 6.409 3.001 -3.759 1.00 0.00 C ATOM 561 ND1 HIS A 37 7.116 3.571 -4.798 1.00 0.00 N ATOM 562 CD2 HIS A 37 6.586 3.817 -2.694 1.00 0.00 C ATOM 563 CE1 HIS A 37 7.694 4.681 -4.376 1.00 0.00 C ATOM 564 NE2 HIS A 37 7.388 4.853 -3.103 1.00 0.00 N ATOM 0 H HIS A 37 8.154 1.187 -3.289 1.00 0.00 H new ATOM 0 HA HIS A 37 5.871 -0.358 -4.361 1.00 0.00 H new ATOM 0 HB2 HIS A 37 4.816 1.885 -4.603 1.00 0.00 H new ATOM 0 HB3 HIS A 37 5.184 1.477 -2.939 1.00 0.00 H new ATOM 0 HD1 HIS A 37 7.182 3.194 -5.744 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.173 3.679 -1.706 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.312 5.337 -4.971 1.00 0.00 H new ATOM 573 N SER A 38 7.929 0.000 -6.244 1.00 0.00 N ATOM 574 CA SER A 38 8.472 0.131 -7.591 1.00 0.00 C ATOM 575 C SER A 38 8.081 -1.066 -8.452 1.00 0.00 C ATOM 576 O SER A 38 7.369 -0.923 -9.447 1.00 0.00 O ATOM 577 CB SER A 38 9.996 0.259 -7.539 1.00 0.00 C ATOM 578 OG SER A 38 10.540 0.400 -8.840 1.00 0.00 O ATOM 0 H SER A 38 8.362 -0.734 -5.684 1.00 0.00 H new ATOM 0 HA SER A 38 8.054 1.032 -8.039 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.271 1.121 -6.931 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.422 -0.621 -7.057 1.00 0.00 H new ATOM 0 HG SER A 38 11.515 0.482 -8.780 1.00 0.00 H new ATOM 584 N LYS A 39 8.551 -2.246 -8.064 1.00 0.00 N ATOM 585 CA LYS A 39 8.250 -3.469 -8.798 1.00 0.00 C ATOM 586 C LYS A 39 6.758 -3.784 -8.745 1.00 0.00 C ATOM 587 O LYS A 39 6.048 -3.319 -7.853 1.00 0.00 O ATOM 588 CB LYS A 39 9.050 -4.642 -8.225 1.00 0.00 C ATOM 589 CG LYS A 39 10.553 -4.478 -8.364 1.00 0.00 C ATOM 590 CD LYS A 39 11.046 -4.975 -9.713 1.00 0.00 C ATOM 591 CE LYS A 39 11.297 -6.475 -9.696 1.00 0.00 C ATOM 592 NZ LYS A 39 10.029 -7.251 -9.770 1.00 0.00 N ATOM 0 H LYS A 39 9.143 -2.382 -7.244 1.00 0.00 H new ATOM 0 HA LYS A 39 8.534 -3.317 -9.839 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.802 -4.759 -7.170 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.745 -5.559 -8.728 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.818 -3.428 -8.243 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.055 -5.027 -7.567 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.310 -4.737 -10.481 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.965 -4.454 -9.980 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.938 -6.745 -10.535 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.834 -6.743 -8.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.208 -8.164 -10.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.666 -7.416 -8.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.326 -6.716 -10.318 1.00 0.00 H new ATOM 606 N ARG A 40 6.290 -4.576 -9.703 1.00 0.00 N ATOM 607 CA ARG A 40 4.883 -4.952 -9.765 1.00 0.00 C ATOM 608 C ARG A 40 4.311 -5.147 -8.364 1.00 0.00 C ATOM 609 O ARG A 40 3.388 -4.442 -7.956 1.00 0.00 O ATOM 610 CB ARG A 40 4.711 -6.234 -10.581 1.00 0.00 C ATOM 611 CG ARG A 40 4.652 -5.998 -12.081 1.00 0.00 C ATOM 612 CD ARG A 40 6.019 -5.642 -12.644 1.00 0.00 C ATOM 613 NE ARG A 40 6.024 -5.633 -14.104 1.00 0.00 N ATOM 614 CZ ARG A 40 5.450 -4.685 -14.836 1.00 0.00 C ATOM 615 NH1 ARG A 40 4.827 -3.674 -14.246 1.00 0.00 N ATOM 616 NH2 ARG A 40 5.497 -4.747 -16.160 1.00 0.00 N ATOM 0 H ARG A 40 6.865 -4.970 -10.448 1.00 0.00 H new ATOM 0 HA ARG A 40 4.338 -4.144 -10.253 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.538 -6.909 -10.360 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.797 -6.736 -10.265 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.275 -6.893 -12.576 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.948 -5.194 -12.296 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.319 -4.661 -12.274 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.757 -6.358 -12.283 1.00 0.00 H new ATOM 0 HE ARG A 40 6.494 -6.397 -14.589 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.788 -3.623 -13.228 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.387 -2.947 -14.810 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.974 -5.524 -16.618 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.056 -4.018 -16.721 1.00 0.00 H new ATOM 630 N TRP A 41 4.865 -6.108 -7.633 1.00 0.00 N ATOM 631 CA TRP A 41 4.409 -6.396 -6.278 1.00 0.00 C ATOM 632 C TRP A 41 5.103 -5.490 -5.266 1.00 0.00 C ATOM 633 O TRP A 41 6.325 -5.344 -5.286 1.00 0.00 O ATOM 634 CB TRP A 41 4.670 -7.863 -5.931 1.00 0.00 C ATOM 635 CG TRP A 41 3.661 -8.801 -6.520 1.00 0.00 C ATOM 636 CD1 TRP A 41 3.332 -8.928 -7.840 1.00 0.00 C ATOM 637 CD2 TRP A 41 2.849 -9.742 -5.810 1.00 0.00 C ATOM 638 NE1 TRP A 41 2.364 -9.891 -7.993 1.00 0.00 N ATOM 639 CE2 TRP A 41 2.051 -10.406 -6.763 1.00 0.00 C ATOM 640 CE3 TRP A 41 2.719 -10.090 -4.463 1.00 0.00 C ATOM 641 CZ2 TRP A 41 1.138 -11.396 -6.409 1.00 0.00 C ATOM 642 CZ3 TRP A 41 1.812 -11.072 -4.113 1.00 0.00 C ATOM 643 CH2 TRP A 41 1.032 -11.716 -5.083 1.00 0.00 C ATOM 0 H TRP A 41 5.630 -6.700 -7.956 1.00 0.00 H new ATOM 0 HA TRP A 41 3.337 -6.205 -6.234 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.663 -8.141 -6.283 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.673 -7.978 -4.847 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.769 -8.355 -8.645 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.946 -10.176 -8.879 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.317 -9.600 -3.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.535 -11.893 -7.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.702 -11.348 -3.075 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.333 -12.480 -4.778 1.00 0.00 H new ATOM 654 N TRP A 42 4.316 -4.886 -4.383 1.00 0.00 N ATOM 655 CA TRP A 42 4.856 -3.994 -3.363 1.00 0.00 C ATOM 656 C TRP A 42 5.234 -4.771 -2.106 1.00 0.00 C ATOM 657 O TRP A 42 4.679 -5.835 -1.832 1.00 0.00 O ATOM 658 CB TRP A 42 3.839 -2.905 -3.018 1.00 0.00 C ATOM 659 CG TRP A 42 3.533 -1.993 -4.168 1.00 0.00 C ATOM 660 CD1 TRP A 42 3.743 -2.246 -5.493 1.00 0.00 C ATOM 661 CD2 TRP A 42 2.965 -0.681 -4.093 1.00 0.00 C ATOM 662 NE1 TRP A 42 3.339 -1.170 -6.247 1.00 0.00 N ATOM 663 CE2 TRP A 42 2.857 -0.198 -5.411 1.00 0.00 C ATOM 664 CE3 TRP A 42 2.535 0.132 -3.040 1.00 0.00 C ATOM 665 CZ2 TRP A 42 2.338 1.061 -5.702 1.00 0.00 C ATOM 666 CZ3 TRP A 42 2.021 1.381 -3.331 1.00 0.00 C ATOM 667 CH2 TRP A 42 1.925 1.836 -4.653 1.00 0.00 C ATOM 0 H TRP A 42 3.303 -4.997 -4.353 1.00 0.00 H new ATOM 0 HA TRP A 42 5.756 -3.527 -3.763 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.915 -3.374 -2.680 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.219 -2.313 -2.185 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.165 -3.157 -5.890 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.390 -1.106 -7.264 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.603 -0.210 -2.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.264 1.413 -6.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.687 2.018 -2.525 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.517 2.817 -4.847 1.00 0.00 H new ATOM 678 N LEU A 43 6.180 -4.232 -1.346 1.00 0.00 N ATOM 679 CA LEU A 43 6.632 -4.874 -0.116 1.00 0.00 C ATOM 680 C LEU A 43 6.138 -4.113 1.110 1.00 0.00 C ATOM 681 O LEU A 43 6.456 -2.938 1.294 1.00 0.00 O ATOM 682 CB LEU A 43 8.159 -4.962 -0.095 1.00 0.00 C ATOM 683 CG LEU A 43 8.773 -5.685 1.104 1.00 0.00 C ATOM 684 CD1 LEU A 43 8.417 -7.164 1.076 1.00 0.00 C ATOM 685 CD2 LEU A 43 10.283 -5.498 1.124 1.00 0.00 C ATOM 0 H LEU A 43 6.649 -3.352 -1.559 1.00 0.00 H new ATOM 0 HA LEU A 43 6.215 -5.881 -0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.486 -5.466 -1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.562 -3.950 -0.129 1.00 0.00 H new ATOM 0 HG LEU A 43 8.361 -5.251 2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 43 8.863 -7.662 1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.334 -7.278 1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 43 8.799 -7.613 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 43 10.703 -6.019 1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.712 -5.905 0.208 1.00 0.00 H new ATOM 0 HD23 LEU A 43 10.517 -4.436 1.194 1.00 0.00 H new ATOM 697 N VAL A 44 5.359 -4.791 1.947 1.00 0.00 N ATOM 698 CA VAL A 44 4.824 -4.180 3.158 1.00 0.00 C ATOM 699 C VAL A 44 5.277 -4.936 4.402 1.00 0.00 C ATOM 700 O VAL A 44 5.729 -6.078 4.317 1.00 0.00 O ATOM 701 CB VAL A 44 3.285 -4.135 3.130 1.00 0.00 C ATOM 702 CG1 VAL A 44 2.793 -3.456 1.861 1.00 0.00 C ATOM 703 CG2 VAL A 44 2.709 -5.538 3.251 1.00 0.00 C ATOM 0 H VAL A 44 5.084 -5.764 1.809 1.00 0.00 H new ATOM 0 HA VAL A 44 5.210 -3.161 3.196 1.00 0.00 H new ATOM 0 HB VAL A 44 2.941 -3.550 3.983 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.703 -3.434 1.859 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.177 -2.437 1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.146 -4.010 0.991 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.620 -5.487 3.229 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.060 -6.149 2.419 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.033 -5.984 4.191 1.00 0.00 H new ATOM 713 N LYS A 45 5.152 -4.292 5.557 1.00 0.00 N ATOM 714 CA LYS A 45 5.547 -4.903 6.821 1.00 0.00 C ATOM 715 C LYS A 45 4.441 -4.762 7.862 1.00 0.00 C ATOM 716 O LYS A 45 3.820 -3.707 7.981 1.00 0.00 O ATOM 717 CB LYS A 45 6.836 -4.262 7.340 1.00 0.00 C ATOM 718 CG LYS A 45 7.642 -5.170 8.253 1.00 0.00 C ATOM 719 CD LYS A 45 9.122 -4.828 8.215 1.00 0.00 C ATOM 720 CE LYS A 45 9.467 -3.738 9.218 1.00 0.00 C ATOM 721 NZ LYS A 45 10.913 -3.383 9.174 1.00 0.00 N ATOM 0 H LYS A 45 4.780 -3.346 5.644 1.00 0.00 H new ATOM 0 HA LYS A 45 5.722 -5.964 6.644 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.455 -3.972 6.491 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.586 -3.348 7.879 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.273 -5.080 9.275 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.500 -6.208 7.953 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.709 -5.721 8.430 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.396 -4.501 7.212 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.869 -2.851 9.011 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.205 -4.072 10.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.109 -2.637 9.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.484 -4.223 9.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.158 -3.040 8.223 1.00 0.00 H new ATOM 735 N ASN A 46 4.203 -5.831 8.615 1.00 0.00 N ATOM 736 CA ASN A 46 3.173 -5.825 9.647 1.00 0.00 C ATOM 737 C ASN A 46 3.707 -5.225 10.944 1.00 0.00 C ATOM 738 O ASN A 46 4.834 -4.735 10.995 1.00 0.00 O ATOM 739 CB ASN A 46 2.667 -7.246 9.900 1.00 0.00 C ATOM 740 CG ASN A 46 3.762 -8.171 10.396 1.00 0.00 C ATOM 741 OD1 ASN A 46 4.931 -7.789 10.457 1.00 0.00 O ATOM 742 ND2 ASN A 46 3.388 -9.394 10.752 1.00 0.00 N ATOM 0 H ASN A 46 4.709 -6.712 8.530 1.00 0.00 H new ATOM 0 HA ASN A 46 2.345 -5.209 9.296 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.861 -7.216 10.633 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.246 -7.648 8.979 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.081 -10.060 11.093 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.408 -9.667 10.685 1.00 0.00 H new ATOM 749 N GLU A 47 2.888 -5.268 11.990 1.00 0.00 N ATOM 750 CA GLU A 47 3.278 -4.728 13.288 1.00 0.00 C ATOM 751 C GLU A 47 4.259 -5.660 13.992 1.00 0.00 C ATOM 752 O GLU A 47 5.116 -5.215 14.755 1.00 0.00 O ATOM 753 CB GLU A 47 2.044 -4.510 14.166 1.00 0.00 C ATOM 754 CG GLU A 47 2.301 -4.745 15.645 1.00 0.00 C ATOM 755 CD GLU A 47 1.443 -3.864 16.533 1.00 0.00 C ATOM 756 OE1 GLU A 47 1.667 -2.636 16.545 1.00 0.00 O ATOM 757 OE2 GLU A 47 0.548 -4.404 17.216 1.00 0.00 O ATOM 0 H GLU A 47 1.951 -5.671 11.965 1.00 0.00 H new ATOM 0 HA GLU A 47 3.770 -3.770 13.122 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.684 -3.491 14.026 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.249 -5.177 13.833 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.108 -5.791 15.882 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.353 -4.558 15.861 1.00 0.00 H new ATOM 764 N ALA A 48 4.126 -6.957 13.731 1.00 0.00 N ATOM 765 CA ALA A 48 5.001 -7.952 14.338 1.00 0.00 C ATOM 766 C ALA A 48 6.436 -7.793 13.848 1.00 0.00 C ATOM 767 O ALA A 48 7.384 -8.138 14.552 1.00 0.00 O ATOM 768 CB ALA A 48 4.492 -9.354 14.039 1.00 0.00 C ATOM 0 H ALA A 48 3.421 -7.343 13.103 1.00 0.00 H new ATOM 0 HA ALA A 48 4.994 -7.797 15.417 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.155 -10.087 14.498 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.487 -9.470 14.444 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.469 -9.511 12.961 1.00 0.00 H new ATOM 774 N GLY A 49 6.589 -7.268 12.636 1.00 0.00 N ATOM 775 CA GLY A 49 7.913 -7.073 12.074 1.00 0.00 C ATOM 776 C GLY A 49 8.110 -7.834 10.778 1.00 0.00 C ATOM 777 O GLY A 49 9.061 -7.580 10.039 1.00 0.00 O ATOM 0 H GLY A 49 5.820 -6.974 12.034 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.076 -6.010 11.896 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.662 -7.394 12.798 1.00 0.00 H new ATOM 781 N ARG A 50 7.209 -8.772 10.502 1.00 0.00 N ATOM 782 CA ARG A 50 7.291 -9.576 9.288 1.00 0.00 C ATOM 783 C ARG A 50 6.870 -8.761 8.068 1.00 0.00 C ATOM 784 O ARG A 50 5.965 -7.931 8.146 1.00 0.00 O ATOM 785 CB ARG A 50 6.408 -10.819 9.414 1.00 0.00 C ATOM 786 CG ARG A 50 7.105 -11.997 10.074 1.00 0.00 C ATOM 787 CD ARG A 50 6.139 -13.143 10.332 1.00 0.00 C ATOM 788 NE ARG A 50 6.757 -14.216 11.106 1.00 0.00 N ATOM 789 CZ ARG A 50 6.140 -15.353 11.409 1.00 0.00 C ATOM 790 NH1 ARG A 50 4.895 -15.563 11.005 1.00 0.00 N ATOM 791 NH2 ARG A 50 6.769 -16.282 12.117 1.00 0.00 N ATOM 0 H ARG A 50 6.415 -8.994 11.102 1.00 0.00 H new ATOM 0 HA ARG A 50 8.327 -9.887 9.156 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.518 -10.565 9.990 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.071 -11.117 8.421 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.919 -12.343 9.437 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.551 -11.676 11.016 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.266 -12.768 10.866 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.785 -13.540 9.381 1.00 0.00 H new ATOM 0 HE ARG A 50 7.715 -14.085 11.432 1.00 0.00 H new ATOM 0 HH11 ARG A 50 4.409 -14.851 10.460 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.423 -16.437 11.239 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.727 -16.124 12.429 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.295 -17.155 12.349 1.00 0.00 H new ATOM 805 N SER A 51 7.534 -9.005 6.943 1.00 0.00 N ATOM 806 CA SER A 51 7.233 -8.292 5.707 1.00 0.00 C ATOM 807 C SER A 51 7.068 -9.265 4.544 1.00 0.00 C ATOM 808 O SER A 51 7.888 -10.161 4.349 1.00 0.00 O ATOM 809 CB SER A 51 8.341 -7.285 5.392 1.00 0.00 C ATOM 810 OG SER A 51 9.610 -7.914 5.370 1.00 0.00 O ATOM 0 H SER A 51 8.284 -9.691 6.862 1.00 0.00 H new ATOM 0 HA SER A 51 6.294 -7.757 5.845 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.147 -6.816 4.427 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.338 -6.491 6.139 1.00 0.00 H new ATOM 0 HG SER A 51 9.524 -8.811 4.986 1.00 0.00 H new ATOM 816 N GLY A 52 6.000 -9.081 3.773 1.00 0.00 N ATOM 817 CA GLY A 52 5.746 -9.950 2.639 1.00 0.00 C ATOM 818 C GLY A 52 5.359 -9.178 1.393 1.00 0.00 C ATOM 819 O GLY A 52 4.864 -8.054 1.480 1.00 0.00 O ATOM 0 H GLY A 52 5.307 -8.346 3.914 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.637 -10.543 2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.949 -10.649 2.892 1.00 0.00 H new ATOM 823 N TYR A 53 5.585 -9.781 0.231 1.00 0.00 N ATOM 824 CA TYR A 53 5.260 -9.141 -1.038 1.00 0.00 C ATOM 825 C TYR A 53 3.772 -9.268 -1.347 1.00 0.00 C ATOM 826 O TYR A 53 3.232 -10.373 -1.411 1.00 0.00 O ATOM 827 CB TYR A 53 6.082 -9.760 -2.170 1.00 0.00 C ATOM 828 CG TYR A 53 7.565 -9.480 -2.065 1.00 0.00 C ATOM 829 CD1 TYR A 53 8.083 -8.239 -2.417 1.00 0.00 C ATOM 830 CD2 TYR A 53 8.446 -10.455 -1.615 1.00 0.00 C ATOM 831 CE1 TYR A 53 9.437 -7.979 -2.324 1.00 0.00 C ATOM 832 CE2 TYR A 53 9.801 -10.202 -1.518 1.00 0.00 C ATOM 833 CZ TYR A 53 10.291 -8.963 -1.873 1.00 0.00 C ATOM 834 OH TYR A 53 11.640 -8.708 -1.779 1.00 0.00 O ATOM 0 H TYR A 53 5.992 -10.712 0.142 1.00 0.00 H new ATOM 0 HA TYR A 53 5.506 -8.082 -0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.924 -10.838 -2.175 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.716 -9.380 -3.124 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.416 -7.466 -2.769 1.00 0.00 H new ATOM 0 HD2 TYR A 53 8.066 -11.427 -1.336 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.824 -7.010 -2.603 1.00 0.00 H new ATOM 0 HE2 TYR A 53 10.473 -10.971 -1.166 1.00 0.00 H new ATOM 0 HH TYR A 53 12.101 -9.505 -1.443 1.00 0.00 H new ATOM 844 N ILE A 54 3.115 -8.130 -1.538 1.00 0.00 N ATOM 845 CA ILE A 54 1.689 -8.112 -1.842 1.00 0.00 C ATOM 846 C ILE A 54 1.397 -7.238 -3.057 1.00 0.00 C ATOM 847 O ILE A 54 2.101 -6.268 -3.338 1.00 0.00 O ATOM 848 CB ILE A 54 0.864 -7.602 -0.646 1.00 0.00 C ATOM 849 CG1 ILE A 54 1.158 -6.122 -0.390 1.00 0.00 C ATOM 850 CG2 ILE A 54 1.164 -8.429 0.595 1.00 0.00 C ATOM 851 CD1 ILE A 54 0.010 -5.383 0.260 1.00 0.00 C ATOM 0 H ILE A 54 3.547 -7.207 -1.488 1.00 0.00 H new ATOM 0 HA ILE A 54 1.400 -9.140 -2.059 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.195 -7.707 -0.882 1.00 0.00 H new ATOM 0 HG12 ILE A 54 2.039 -6.039 0.246 1.00 0.00 H new ATOM 0 HG13 ILE A 54 1.401 -5.639 -1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.573 -8.057 1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.910 -9.472 0.407 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.224 -8.352 0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.288 -4.340 0.412 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.867 -5.434 -0.385 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.219 -5.841 1.222 1.00 0.00 H new ATOM 863 N PRO A 55 0.332 -7.586 -3.794 1.00 0.00 N ATOM 864 CA PRO A 55 -0.080 -6.845 -4.989 1.00 0.00 C ATOM 865 C PRO A 55 -0.641 -5.468 -4.652 1.00 0.00 C ATOM 866 O PRO A 55 -1.497 -5.332 -3.778 1.00 0.00 O ATOM 867 CB PRO A 55 -1.169 -7.731 -5.599 1.00 0.00 C ATOM 868 CG PRO A 55 -1.710 -8.510 -4.450 1.00 0.00 C ATOM 869 CD PRO A 55 -0.552 -8.731 -3.517 1.00 0.00 C ATOM 0 HA PRO A 55 0.758 -6.655 -5.659 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -1.947 -7.133 -6.073 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -0.761 -8.389 -6.366 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.513 -7.966 -3.953 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.128 -9.459 -4.785 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.873 -8.748 -2.475 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.053 -9.680 -3.713 1.00 0.00 H new ATOM 877 N SER A 56 -0.154 -4.448 -5.352 1.00 0.00 N ATOM 878 CA SER A 56 -0.605 -3.080 -5.124 1.00 0.00 C ATOM 879 C SER A 56 -2.100 -2.948 -5.398 1.00 0.00 C ATOM 880 O SER A 56 -2.710 -1.923 -5.095 1.00 0.00 O ATOM 881 CB SER A 56 0.175 -2.109 -6.012 1.00 0.00 C ATOM 882 OG SER A 56 -0.466 -1.936 -7.264 1.00 0.00 O ATOM 0 H SER A 56 0.553 -4.543 -6.081 1.00 0.00 H new ATOM 0 HA SER A 56 -0.422 -2.833 -4.078 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.266 -1.146 -5.510 1.00 0.00 H new ATOM 0 HB3 SER A 56 1.186 -2.485 -6.167 1.00 0.00 H new ATOM 0 HG SER A 56 0.051 -1.310 -7.812 1.00 0.00 H new ATOM 888 N ASN A 57 -2.685 -3.994 -5.973 1.00 0.00 N ATOM 889 CA ASN A 57 -4.108 -3.996 -6.289 1.00 0.00 C ATOM 890 C ASN A 57 -4.948 -3.973 -5.016 1.00 0.00 C ATOM 891 O ASN A 57 -5.942 -3.251 -4.928 1.00 0.00 O ATOM 892 CB ASN A 57 -4.465 -5.226 -7.126 1.00 0.00 C ATOM 893 CG ASN A 57 -4.300 -4.981 -8.614 1.00 0.00 C ATOM 894 OD1 ASN A 57 -3.191 -5.040 -9.145 1.00 0.00 O ATOM 895 ND2 ASN A 57 -5.406 -4.702 -9.293 1.00 0.00 N ATOM 0 H ASN A 57 -2.195 -4.851 -6.229 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.327 -3.097 -6.865 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.833 -6.062 -6.826 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.496 -5.515 -6.920 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.358 -4.526 -10.297 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.304 -4.664 -8.811 1.00 0.00 H new ATOM 902 N ILE A 58 -4.542 -4.768 -4.031 1.00 0.00 N ATOM 903 CA ILE A 58 -5.256 -4.837 -2.762 1.00 0.00 C ATOM 904 C ILE A 58 -4.813 -3.723 -1.821 1.00 0.00 C ATOM 905 O ILE A 58 -5.143 -3.730 -0.634 1.00 0.00 O ATOM 906 CB ILE A 58 -5.040 -6.196 -2.069 1.00 0.00 C ATOM 907 CG1 ILE A 58 -3.596 -6.319 -1.579 1.00 0.00 C ATOM 908 CG2 ILE A 58 -5.383 -7.335 -3.018 1.00 0.00 C ATOM 909 CD1 ILE A 58 -3.335 -7.578 -0.781 1.00 0.00 C ATOM 0 H ILE A 58 -3.723 -5.373 -4.088 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.316 -4.718 -2.988 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.703 -6.257 -1.206 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.926 -6.298 -2.438 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.354 -5.452 -0.964 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.225 -8.289 -2.514 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.427 -7.253 -3.322 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.743 -7.280 -3.899 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.292 -7.599 -0.466 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.980 -7.592 0.098 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.545 -8.451 -1.399 1.00 0.00 H new ATOM 921 N LEU A 59 -4.065 -2.765 -2.357 1.00 0.00 N ATOM 922 CA LEU A 59 -3.577 -1.641 -1.566 1.00 0.00 C ATOM 923 C LEU A 59 -4.301 -0.353 -1.946 1.00 0.00 C ATOM 924 O LEU A 59 -4.764 -0.201 -3.075 1.00 0.00 O ATOM 925 CB LEU A 59 -2.070 -1.469 -1.761 1.00 0.00 C ATOM 926 CG LEU A 59 -1.177 -2.424 -0.968 1.00 0.00 C ATOM 927 CD1 LEU A 59 0.285 -2.028 -1.108 1.00 0.00 C ATOM 928 CD2 LEU A 59 -1.588 -2.445 0.497 1.00 0.00 C ATOM 0 H LEU A 59 -3.783 -2.744 -3.337 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.778 -1.854 -0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.845 -1.589 -2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.803 -0.447 -1.492 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.300 -3.428 -1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.905 -2.719 -0.537 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.573 -2.065 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.426 -1.016 -0.729 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.942 -3.130 1.046 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.494 -1.443 0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.623 -2.777 0.580 1.00 0.00 H new ATOM 940 N GLU A 60 -4.392 0.572 -0.995 1.00 0.00 N ATOM 941 CA GLU A 60 -5.057 1.847 -1.231 1.00 0.00 C ATOM 942 C GLU A 60 -4.349 2.977 -0.489 1.00 0.00 C ATOM 943 O GLU A 60 -3.677 2.764 0.521 1.00 0.00 O ATOM 944 CB GLU A 60 -6.521 1.773 -0.792 1.00 0.00 C ATOM 945 CG GLU A 60 -6.709 1.213 0.608 1.00 0.00 C ATOM 946 CD GLU A 60 -7.944 1.762 1.296 1.00 0.00 C ATOM 947 OE1 GLU A 60 -8.286 2.938 1.050 1.00 0.00 O ATOM 948 OE2 GLU A 60 -8.568 1.016 2.079 1.00 0.00 O ATOM 0 H GLU A 60 -4.013 0.461 -0.054 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.015 2.056 -2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.956 2.772 -0.836 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.073 1.154 -1.499 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -6.781 0.127 0.554 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -5.830 1.445 1.209 1.00 0.00 H new ATOM 955 N PRO A 61 -4.502 4.207 -1.000 1.00 0.00 N ATOM 956 CA PRO A 61 -3.885 5.395 -0.402 1.00 0.00 C ATOM 957 C PRO A 61 -4.517 5.766 0.935 1.00 0.00 C ATOM 958 O PRO A 61 -5.353 6.668 1.010 1.00 0.00 O ATOM 959 CB PRO A 61 -4.147 6.490 -1.439 1.00 0.00 C ATOM 960 CG PRO A 61 -5.361 6.036 -2.172 1.00 0.00 C ATOM 961 CD PRO A 61 -5.290 4.534 -2.201 1.00 0.00 C ATOM 0 HA PRO A 61 -2.829 5.239 -0.183 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.311 7.456 -0.962 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.299 6.608 -2.113 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.268 6.374 -1.671 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.383 6.445 -3.182 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.282 4.084 -2.166 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -4.808 4.172 -3.109 1.00 0.00 H new