USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 342 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 TYR OH : rot -86:sc= 1.1 USER MOD Set 1.2: A 35 GLN : amide:sc= -3.9! C(o=-2.8!,f=-10!) USER MOD Set 2.1: A 20 SER OG : rot 30:sc= 1.62 USER MOD Set 2.2: A 43 THR OG1 : rot 25:sc= 0.0529 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0571 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0545 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.689 K(o=-0.69,f=-3.7!) USER MOD Single : A 30 ASN : amide:sc= -3.65! C(o=-3.7!,f=-12!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.67 K(o=-1.7,f=-6.8!) USER MOD Single : A 37 GLN : amide:sc= 0.528 K(o=0.53,f=-0.56) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 46 HIS : +bothHN:sc= 1.33 K(o=1.3,f=-5.2!) USER MOD Single : A 47 MET CE :methyl 171:sc= -0.409 (180deg=-0.735) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.447 -8.384 -2.101 1.00 0.00 N ATOM 2 CA ALA A 1 -11.293 -9.106 -2.678 1.00 0.00 C ATOM 3 C ALA A 1 -10.485 -9.761 -1.570 1.00 0.00 C ATOM 4 O ALA A 1 -10.147 -9.111 -0.587 1.00 0.00 O ATOM 5 CB ALA A 1 -10.414 -8.155 -3.477 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.995 -7.939 -2.865 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.053 -9.054 -1.585 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.106 -7.651 -1.447 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.665 -9.879 -3.351 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.570 -8.704 -3.894 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.996 -7.715 -4.286 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.046 -7.364 -2.823 1.00 0.00 H new ATOM 13 N GLU A 2 -10.206 -11.047 -1.718 1.00 0.00 N ATOM 14 CA GLU A 2 -9.406 -11.774 -0.743 1.00 0.00 C ATOM 15 C GLU A 2 -7.997 -11.985 -1.276 1.00 0.00 C ATOM 16 O GLU A 2 -7.018 -11.931 -0.529 1.00 0.00 O ATOM 17 CB GLU A 2 -10.051 -13.125 -0.421 1.00 0.00 C ATOM 18 CG GLU A 2 -11.470 -13.017 0.118 1.00 0.00 C ATOM 19 CD GLU A 2 -11.545 -12.269 1.433 1.00 0.00 C ATOM 20 OE1 GLU A 2 -11.147 -12.842 2.468 1.00 0.00 O ATOM 21 OE2 GLU A 2 -12.020 -11.112 1.443 1.00 0.00 O ATOM 0 H GLU A 2 -10.523 -11.611 -2.507 1.00 0.00 H new ATOM 0 HA GLU A 2 -9.356 -11.184 0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -10.061 -13.736 -1.323 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.434 -13.646 0.310 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.095 -12.512 -0.618 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -11.880 -14.018 0.251 1.00 0.00 H new ATOM 29 N ASP A 3 -7.901 -12.226 -2.575 1.00 0.00 N ATOM 30 CA ASP A 3 -6.609 -12.368 -3.220 1.00 0.00 C ATOM 31 C ASP A 3 -6.509 -11.381 -4.373 1.00 0.00 C ATOM 32 O ASP A 3 -7.248 -11.481 -5.355 1.00 0.00 O ATOM 33 CB ASP A 3 -6.422 -13.799 -3.730 1.00 0.00 C ATOM 34 CG ASP A 3 -5.042 -14.037 -4.314 1.00 0.00 C ATOM 35 OD1 ASP A 3 -4.828 -13.719 -5.504 1.00 0.00 O ATOM 36 OD2 ASP A 3 -4.169 -14.563 -3.591 1.00 0.00 O ATOM 0 H ASP A 3 -8.701 -12.327 -3.200 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.822 -12.157 -2.496 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.590 -14.497 -2.910 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.175 -14.011 -4.489 1.00 0.00 H new ATOM 42 N CYS A 4 -5.613 -10.421 -4.237 1.00 0.00 N ATOM 43 CA CYS A 4 -5.413 -9.405 -5.254 1.00 0.00 C ATOM 44 C CYS A 4 -3.983 -8.878 -5.216 1.00 0.00 C ATOM 45 O CYS A 4 -3.558 -8.287 -4.229 1.00 0.00 O ATOM 46 CB CYS A 4 -6.415 -8.276 -5.034 1.00 0.00 C ATOM 47 SG CYS A 4 -6.984 -8.122 -3.307 1.00 0.00 S ATOM 0 H CYS A 4 -5.006 -10.323 -3.423 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.575 -9.842 -6.239 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.961 -7.334 -5.342 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.279 -8.439 -5.678 1.00 0.00 H new ATOM 52 N VAL A 5 -3.235 -9.090 -6.280 1.00 0.00 N ATOM 53 CA VAL A 5 -1.873 -8.607 -6.341 1.00 0.00 C ATOM 54 C VAL A 5 -1.771 -7.429 -7.292 1.00 0.00 C ATOM 55 O VAL A 5 -2.162 -7.517 -8.455 1.00 0.00 O ATOM 56 CB VAL A 5 -0.901 -9.716 -6.782 1.00 0.00 C ATOM 57 CG1 VAL A 5 0.498 -9.163 -6.943 1.00 0.00 C ATOM 58 CG2 VAL A 5 -0.909 -10.866 -5.787 1.00 0.00 C ATOM 0 H VAL A 5 -3.547 -9.592 -7.111 1.00 0.00 H new ATOM 0 HA VAL A 5 -1.593 -8.287 -5.337 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.234 -10.098 -7.747 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.171 -9.961 -7.255 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.494 -8.376 -7.697 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.838 -8.752 -5.993 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.215 -11.639 -6.118 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.604 -10.501 -4.806 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.914 -11.284 -5.722 1.00 0.00 H new ATOM 68 N GLY A 6 -1.266 -6.323 -6.778 1.00 0.00 N ATOM 69 CA GLY A 6 -1.104 -5.140 -7.579 1.00 0.00 C ATOM 70 C GLY A 6 -1.294 -3.900 -6.750 1.00 0.00 C ATOM 71 O GLY A 6 -0.843 -3.838 -5.608 1.00 0.00 O ATOM 0 H GLY A 6 -0.963 -6.226 -5.809 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.111 -5.133 -8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.824 -5.149 -8.397 1.00 0.00 H new ATOM 75 N ARG A 7 -1.978 -2.924 -7.305 1.00 0.00 N ATOM 76 CA ARG A 7 -2.212 -1.678 -6.613 1.00 0.00 C ATOM 77 C ARG A 7 -3.692 -1.313 -6.635 1.00 0.00 C ATOM 78 O ARG A 7 -4.351 -1.388 -7.677 1.00 0.00 O ATOM 79 CB ARG A 7 -1.370 -0.572 -7.258 1.00 0.00 C ATOM 80 CG ARG A 7 -1.740 0.838 -6.827 1.00 0.00 C ATOM 81 CD ARG A 7 -0.784 1.863 -7.422 1.00 0.00 C ATOM 82 NE ARG A 7 -0.448 1.555 -8.816 1.00 0.00 N ATOM 83 CZ ARG A 7 0.391 2.274 -9.565 1.00 0.00 C ATOM 84 NH1 ARG A 7 0.888 3.421 -9.114 1.00 0.00 N ATOM 85 NH2 ARG A 7 0.713 1.850 -10.781 1.00 0.00 N ATOM 0 H ARG A 7 -2.384 -2.971 -8.240 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.916 -1.790 -5.570 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.321 -0.747 -7.020 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.468 -0.644 -8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.759 1.062 -7.141 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.720 0.906 -5.739 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.235 2.854 -7.368 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.129 1.895 -6.827 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.884 0.737 -9.241 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.629 3.760 -8.187 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.528 3.963 -9.694 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.320 0.979 -11.138 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.354 2.395 -11.358 1.00 0.00 H new ATOM 99 N LYS A 8 -4.206 -0.922 -5.480 1.00 0.00 N ATOM 100 CA LYS A 8 -5.556 -0.390 -5.378 1.00 0.00 C ATOM 101 C LYS A 8 -5.475 1.120 -5.347 1.00 0.00 C ATOM 102 O LYS A 8 -4.692 1.683 -4.589 1.00 0.00 O ATOM 103 CB LYS A 8 -6.258 -0.894 -4.111 1.00 0.00 C ATOM 104 CG LYS A 8 -7.263 -2.003 -4.369 1.00 0.00 C ATOM 105 CD LYS A 8 -8.362 -1.535 -5.308 1.00 0.00 C ATOM 106 CE LYS A 8 -9.491 -2.547 -5.410 1.00 0.00 C ATOM 107 NZ LYS A 8 -10.554 -2.089 -6.343 1.00 0.00 N ATOM 0 H LYS A 8 -3.704 -0.964 -4.593 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.136 -0.726 -6.237 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.506 -1.254 -3.409 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.768 -0.058 -3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.755 -2.866 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.700 -2.329 -3.425 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.759 -0.583 -4.956 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.942 -1.359 -6.298 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.094 -3.503 -5.751 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.920 -2.715 -4.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.308 -2.804 -6.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.950 -1.189 -6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.149 -1.953 -7.291 1.00 0.00 H new ATOM 121 N ALA A 9 -6.261 1.780 -6.174 1.00 0.00 N ATOM 122 CA ALA A 9 -6.133 3.213 -6.305 1.00 0.00 C ATOM 123 C ALA A 9 -6.757 3.938 -5.124 1.00 0.00 C ATOM 124 O ALA A 9 -7.965 3.869 -4.892 1.00 0.00 O ATOM 125 CB ALA A 9 -6.766 3.678 -7.607 1.00 0.00 C ATOM 0 H ALA A 9 -6.983 1.354 -6.755 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.070 3.456 -6.318 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.664 4.760 -7.695 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.266 3.196 -8.447 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.823 3.412 -7.613 1.00 0.00 H new ATOM 131 N CYS A 10 -5.909 4.616 -4.379 1.00 0.00 N ATOM 132 CA CYS A 10 -6.338 5.570 -3.380 1.00 0.00 C ATOM 133 C CYS A 10 -5.387 6.749 -3.462 1.00 0.00 C ATOM 134 O CYS A 10 -4.197 6.556 -3.707 1.00 0.00 O ATOM 135 CB CYS A 10 -6.321 4.934 -1.981 1.00 0.00 C ATOM 136 SG CYS A 10 -7.000 5.992 -0.657 1.00 0.00 S ATOM 0 H CYS A 10 -4.896 4.519 -4.451 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.363 5.895 -3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.889 4.004 -2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.294 4.672 -1.728 1.00 0.00 H new ATOM 141 N THR A 11 -5.877 7.949 -3.218 1.00 0.00 N ATOM 142 CA THR A 11 -5.080 9.147 -3.440 1.00 0.00 C ATOM 143 C THR A 11 -5.748 10.356 -2.817 1.00 0.00 C ATOM 144 O THR A 11 -6.042 11.347 -3.485 1.00 0.00 O ATOM 145 CB THR A 11 -4.834 9.408 -4.947 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.775 8.673 -5.742 1.00 0.00 O ATOM 147 CG2 THR A 11 -3.416 9.025 -5.348 1.00 0.00 C ATOM 0 H THR A 11 -6.819 8.123 -2.867 1.00 0.00 H new ATOM 0 HA THR A 11 -4.114 8.980 -2.963 1.00 0.00 H new ATOM 0 HB THR A 11 -4.967 10.475 -5.125 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.609 8.849 -6.692 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.273 9.219 -6.411 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.703 9.615 -4.772 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.255 7.966 -5.148 1.00 0.00 H new ATOM 155 N ARG A 12 -6.007 10.251 -1.527 1.00 0.00 N ATOM 156 CA ARG A 12 -6.547 11.366 -0.775 1.00 0.00 C ATOM 157 C ARG A 12 -5.418 12.317 -0.407 1.00 0.00 C ATOM 158 O ARG A 12 -5.627 13.507 -0.188 1.00 0.00 O ATOM 159 CB ARG A 12 -7.247 10.860 0.487 1.00 0.00 C ATOM 160 CG ARG A 12 -6.303 10.201 1.475 1.00 0.00 C ATOM 161 CD ARG A 12 -7.037 9.702 2.703 1.00 0.00 C ATOM 162 NE ARG A 12 -6.108 9.276 3.744 1.00 0.00 N ATOM 163 CZ ARG A 12 -6.474 8.957 4.987 1.00 0.00 C ATOM 164 NH1 ARG A 12 -7.757 8.907 5.317 1.00 0.00 N ATOM 165 NH2 ARG A 12 -5.551 8.678 5.899 1.00 0.00 N ATOM 0 H ARG A 12 -5.852 9.405 -0.979 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.279 11.895 -1.386 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.748 11.696 0.976 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.021 10.147 0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.794 9.367 0.991 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.534 10.913 1.775 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.681 10.492 3.089 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.684 8.869 2.428 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.118 9.218 3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.472 9.113 4.619 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.030 8.662 6.269 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.562 8.707 5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.830 8.434 6.849 1.00 0.00 H new ATOM 179 N GLU A 13 -4.217 11.760 -0.372 1.00 0.00 N ATOM 180 CA GLU A 13 -3.020 12.479 0.011 1.00 0.00 C ATOM 181 C GLU A 13 -1.819 11.672 -0.458 1.00 0.00 C ATOM 182 O GLU A 13 -1.946 10.466 -0.680 1.00 0.00 O ATOM 183 CB GLU A 13 -2.988 12.660 1.536 1.00 0.00 C ATOM 184 CG GLU A 13 -1.795 13.446 2.048 1.00 0.00 C ATOM 185 CD GLU A 13 -1.719 14.836 1.466 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.216 15.786 2.113 1.00 0.00 O ATOM 187 OE2 GLU A 13 -1.160 14.985 0.363 1.00 0.00 O ATOM 0 H GLU A 13 -4.048 10.783 -0.613 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.002 13.468 -0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.902 13.165 1.849 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.989 11.677 2.007 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.849 13.514 3.135 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.879 12.906 1.808 1.00 0.00 H new ATOM 195 N TRP A 14 -0.672 12.308 -0.629 1.00 0.00 N ATOM 196 CA TRP A 14 0.515 11.578 -1.038 1.00 0.00 C ATOM 197 C TRP A 14 1.553 11.553 0.077 1.00 0.00 C ATOM 198 O TRP A 14 2.335 12.491 0.248 1.00 0.00 O ATOM 199 CB TRP A 14 1.122 12.187 -2.308 1.00 0.00 C ATOM 200 CG TRP A 14 2.280 11.397 -2.850 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.610 11.661 -2.673 1.00 0.00 C ATOM 202 CD2 TRP A 14 2.210 10.213 -3.652 1.00 0.00 C ATOM 203 NE1 TRP A 14 4.367 10.714 -3.318 1.00 0.00 N ATOM 204 CE2 TRP A 14 3.533 9.818 -3.927 1.00 0.00 C ATOM 205 CE3 TRP A 14 1.160 9.449 -4.170 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.832 8.694 -4.690 1.00 0.00 C ATOM 207 CZ3 TRP A 14 1.458 8.334 -4.927 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.785 7.963 -5.180 1.00 0.00 C ATOM 0 H TRP A 14 -0.538 13.310 -0.494 1.00 0.00 H new ATOM 0 HA TRP A 14 0.214 10.553 -1.253 1.00 0.00 H new ATOM 0 HB2 TRP A 14 0.349 12.258 -3.074 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.453 13.203 -2.093 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.007 12.492 -2.109 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.386 10.684 -3.339 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.133 9.726 -3.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.855 8.409 -4.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.654 7.737 -5.331 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.985 7.083 -5.773 1.00 0.00 H new ATOM 219 N TYR A 15 1.519 10.487 0.856 1.00 0.00 N ATOM 220 CA TYR A 15 2.606 10.154 1.743 1.00 0.00 C ATOM 221 C TYR A 15 3.073 8.789 1.310 1.00 0.00 C ATOM 222 O TYR A 15 2.459 7.782 1.664 1.00 0.00 O ATOM 223 CB TYR A 15 2.164 10.133 3.212 1.00 0.00 C ATOM 224 CG TYR A 15 1.625 11.455 3.726 1.00 0.00 C ATOM 225 CD1 TYR A 15 2.345 12.633 3.574 1.00 0.00 C ATOM 226 CD2 TYR A 15 0.392 11.518 4.368 1.00 0.00 C ATOM 227 CE1 TYR A 15 1.853 13.837 4.043 1.00 0.00 C ATOM 228 CE2 TYR A 15 -0.106 12.717 4.841 1.00 0.00 C ATOM 229 CZ TYR A 15 0.628 13.873 4.676 1.00 0.00 C ATOM 230 OH TYR A 15 0.130 15.070 5.145 1.00 0.00 O ATOM 0 H TYR A 15 0.737 9.833 0.888 1.00 0.00 H new ATOM 0 HA TYR A 15 3.398 10.900 1.684 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.396 9.369 3.336 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.012 9.836 3.829 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.306 12.608 3.081 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.185 10.615 4.499 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.425 14.744 3.914 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.065 12.749 5.337 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.743 14.920 5.563 1.00 0.00 H new ATOM 240 N PRO A 16 4.147 8.718 0.551 1.00 0.00 N ATOM 241 CA PRO A 16 4.517 7.482 -0.102 1.00 0.00 C ATOM 242 C PRO A 16 5.258 6.518 0.812 1.00 0.00 C ATOM 243 O PRO A 16 6.119 6.914 1.599 1.00 0.00 O ATOM 244 CB PRO A 16 5.389 7.967 -1.245 1.00 0.00 C ATOM 245 CG PRO A 16 6.040 9.208 -0.736 1.00 0.00 C ATOM 246 CD PRO A 16 5.075 9.819 0.248 1.00 0.00 C ATOM 0 HA PRO A 16 3.652 6.902 -0.423 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.131 7.217 -1.521 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.795 8.170 -2.136 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.992 8.979 -0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.252 9.899 -1.552 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.586 10.171 1.144 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.555 10.676 -0.180 1.00 0.00 H new ATOM 254 N VAL A 17 4.906 5.247 0.704 1.00 0.00 N ATOM 255 CA VAL A 17 5.561 4.190 1.459 1.00 0.00 C ATOM 256 C VAL A 17 5.689 2.949 0.589 1.00 0.00 C ATOM 257 O VAL A 17 5.170 2.909 -0.527 1.00 0.00 O ATOM 258 CB VAL A 17 4.795 3.818 2.755 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.712 4.997 3.713 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.402 3.295 2.432 1.00 0.00 C ATOM 0 H VAL A 17 4.159 4.919 0.092 1.00 0.00 H new ATOM 0 HA VAL A 17 6.542 4.566 1.750 1.00 0.00 H new ATOM 0 HB VAL A 17 5.357 3.025 3.249 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.169 4.700 4.610 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.718 5.315 3.987 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.190 5.823 3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.885 3.041 3.357 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.839 4.063 1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.483 2.406 1.806 1.00 0.00 H new ATOM 270 N CYS A 18 6.370 1.944 1.097 1.00 0.00 N ATOM 271 CA CYS A 18 6.560 0.714 0.357 1.00 0.00 C ATOM 272 C CYS A 18 6.118 -0.478 1.187 1.00 0.00 C ATOM 273 O CYS A 18 6.374 -0.530 2.387 1.00 0.00 O ATOM 274 CB CYS A 18 8.027 0.563 -0.035 1.00 0.00 C ATOM 275 SG CYS A 18 8.381 -0.898 -1.065 1.00 0.00 S ATOM 0 H CYS A 18 6.802 1.954 2.021 1.00 0.00 H new ATOM 0 HA CYS A 18 5.952 0.753 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.341 1.457 -0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.630 0.509 0.872 1.00 0.00 H new ATOM 280 N GLY A 19 5.445 -1.419 0.549 1.00 0.00 N ATOM 281 CA GLY A 19 5.069 -2.646 1.223 1.00 0.00 C ATOM 282 C GLY A 19 6.123 -3.712 1.032 1.00 0.00 C ATOM 283 O GLY A 19 6.820 -3.694 0.016 1.00 0.00 O ATOM 0 H GLY A 19 5.151 -1.357 -0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.930 -2.453 2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.114 -3.000 0.836 1.00 0.00 H new ATOM 287 N SER A 20 6.217 -4.650 1.985 1.00 0.00 N ATOM 288 CA SER A 20 7.270 -5.679 2.001 1.00 0.00 C ATOM 289 C SER A 20 7.306 -6.520 0.724 1.00 0.00 C ATOM 290 O SER A 20 8.280 -7.224 0.477 1.00 0.00 O ATOM 291 CB SER A 20 7.085 -6.610 3.201 1.00 0.00 C ATOM 292 OG SER A 20 6.972 -5.876 4.403 1.00 0.00 O ATOM 0 H SER A 20 5.566 -4.718 2.767 1.00 0.00 H new ATOM 0 HA SER A 20 8.217 -5.144 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.192 -7.219 3.058 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.931 -7.295 3.268 1.00 0.00 H new ATOM 0 HG SER A 20 6.563 -5.005 4.217 1.00 0.00 H new ATOM 298 N ASP A 21 6.249 -6.455 -0.073 1.00 0.00 N ATOM 299 CA ASP A 21 6.227 -7.132 -1.369 1.00 0.00 C ATOM 300 C ASP A 21 7.110 -6.376 -2.370 1.00 0.00 C ATOM 301 O ASP A 21 7.388 -6.848 -3.472 1.00 0.00 O ATOM 302 CB ASP A 21 4.784 -7.224 -1.881 1.00 0.00 C ATOM 303 CG ASP A 21 4.661 -7.992 -3.184 1.00 0.00 C ATOM 304 OD1 ASP A 21 4.651 -9.243 -3.146 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.569 -7.349 -4.249 1.00 0.00 O ATOM 0 H ASP A 21 5.396 -5.943 0.151 1.00 0.00 H new ATOM 0 HA ASP A 21 6.622 -8.142 -1.256 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.166 -7.705 -1.123 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.390 -6.217 -2.021 1.00 0.00 H new ATOM 311 N GLY A 22 7.576 -5.208 -1.947 1.00 0.00 N ATOM 312 CA GLY A 22 8.349 -4.338 -2.805 1.00 0.00 C ATOM 313 C GLY A 22 7.443 -3.456 -3.620 1.00 0.00 C ATOM 314 O GLY A 22 7.793 -3.024 -4.720 1.00 0.00 O ATOM 0 H GLY A 22 7.427 -4.845 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.017 -3.723 -2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.976 -4.935 -3.467 1.00 0.00 H new ATOM 318 N VAL A 23 6.270 -3.184 -3.066 1.00 0.00 N ATOM 319 CA VAL A 23 5.227 -2.484 -3.798 1.00 0.00 C ATOM 320 C VAL A 23 5.090 -1.039 -3.318 1.00 0.00 C ATOM 321 O VAL A 23 5.184 -0.758 -2.121 1.00 0.00 O ATOM 322 CB VAL A 23 3.884 -3.243 -3.676 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.552 -3.520 -2.219 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.753 -2.485 -4.356 1.00 0.00 C ATOM 0 H VAL A 23 6.018 -3.438 -2.111 1.00 0.00 H new ATOM 0 HA VAL A 23 5.509 -2.453 -4.850 1.00 0.00 H new ATOM 0 HB VAL A 23 3.995 -4.198 -4.189 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.604 -4.054 -2.157 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.341 -4.128 -1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.473 -2.577 -1.678 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.824 -3.046 -4.251 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.640 -1.506 -3.891 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.984 -2.359 -5.414 1.00 0.00 H new ATOM 334 N THR A 24 4.867 -0.131 -4.261 1.00 0.00 N ATOM 335 CA THR A 24 4.744 1.287 -3.954 1.00 0.00 C ATOM 336 C THR A 24 3.325 1.633 -3.545 1.00 0.00 C ATOM 337 O THR A 24 2.376 1.399 -4.292 1.00 0.00 O ATOM 338 CB THR A 24 5.104 2.148 -5.178 1.00 0.00 C ATOM 339 OG1 THR A 24 6.401 1.794 -5.655 1.00 0.00 O ATOM 340 CG2 THR A 24 5.069 3.628 -4.833 1.00 0.00 C ATOM 0 H THR A 24 4.767 -0.355 -5.251 1.00 0.00 H new ATOM 0 HA THR A 24 5.431 1.495 -3.134 1.00 0.00 H new ATOM 0 HB THR A 24 4.365 1.960 -5.957 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.624 2.344 -6.435 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.327 4.213 -5.715 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.068 3.900 -4.497 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.786 3.833 -4.039 1.00 0.00 H new ATOM 348 N TYR A 25 3.189 2.181 -2.352 1.00 0.00 N ATOM 349 CA TYR A 25 1.906 2.601 -1.857 1.00 0.00 C ATOM 350 C TYR A 25 1.811 4.120 -1.790 1.00 0.00 C ATOM 351 O TYR A 25 2.714 4.799 -1.300 1.00 0.00 O ATOM 352 CB TYR A 25 1.663 1.967 -0.500 1.00 0.00 C ATOM 353 CG TYR A 25 1.288 0.512 -0.613 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.188 0.126 -1.367 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.036 -0.475 0.006 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.162 -1.198 -1.499 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.694 -1.805 -0.124 1.00 0.00 C ATOM 358 CZ TYR A 25 0.591 -2.162 -0.876 1.00 0.00 C ATOM 359 OH TYR A 25 0.251 -3.488 -1.017 1.00 0.00 O ATOM 0 H TYR A 25 3.963 2.344 -1.708 1.00 0.00 H new ATOM 0 HA TYR A 25 1.129 2.268 -2.546 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.561 2.063 0.111 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.868 2.507 0.015 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.406 0.881 -1.861 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.897 -0.200 0.597 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.023 -1.477 -2.088 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.287 -2.566 0.361 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.424 -3.726 -0.348 1.00 0.00 H new ATOM 369 N SER A 26 0.695 4.622 -2.300 1.00 0.00 N ATOM 370 CA SER A 26 0.458 6.052 -2.462 1.00 0.00 C ATOM 371 C SER A 26 0.363 6.787 -1.124 1.00 0.00 C ATOM 372 O SER A 26 0.779 7.940 -1.014 1.00 0.00 O ATOM 373 CB SER A 26 -0.829 6.243 -3.264 1.00 0.00 C ATOM 374 OG SER A 26 -0.724 5.618 -4.532 1.00 0.00 O ATOM 0 H SER A 26 -0.082 4.042 -2.617 1.00 0.00 H new ATOM 0 HA SER A 26 1.309 6.482 -2.991 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.672 5.824 -2.715 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.030 7.307 -3.392 1.00 0.00 H new ATOM 0 HG SER A 26 -1.557 5.749 -5.031 1.00 0.00 H new ATOM 380 N ASN A 27 -0.193 6.117 -0.122 1.00 0.00 N ATOM 381 CA ASN A 27 -0.340 6.680 1.217 1.00 0.00 C ATOM 382 C ASN A 27 -0.974 5.613 2.114 1.00 0.00 C ATOM 383 O ASN A 27 -1.287 4.522 1.623 1.00 0.00 O ATOM 384 CB ASN A 27 -1.178 7.981 1.189 1.00 0.00 C ATOM 385 CG ASN A 27 -2.667 7.739 1.046 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.365 7.533 2.039 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.176 7.813 -0.176 1.00 0.00 N ATOM 0 H ASN A 27 -0.555 5.168 -0.214 1.00 0.00 H new ATOM 0 HA ASN A 27 0.636 6.956 1.616 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.996 8.541 2.106 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.838 8.605 0.362 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.179 7.698 -0.318 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.564 7.985 -0.974 1.00 0.00 H new ATOM 394 N PRO A 28 -1.161 5.882 3.430 1.00 0.00 N ATOM 395 CA PRO A 28 -1.715 4.900 4.373 1.00 0.00 C ATOM 396 C PRO A 28 -2.958 4.157 3.870 1.00 0.00 C ATOM 397 O PRO A 28 -3.044 2.942 4.034 1.00 0.00 O ATOM 398 CB PRO A 28 -2.066 5.751 5.591 1.00 0.00 C ATOM 399 CG PRO A 28 -1.067 6.850 5.575 1.00 0.00 C ATOM 400 CD PRO A 28 -0.789 7.136 4.123 1.00 0.00 C ATOM 0 HA PRO A 28 -0.998 4.100 4.559 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.083 6.138 5.526 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.004 5.171 6.512 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.453 7.735 6.080 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.156 6.557 6.096 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.378 7.980 3.763 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.259 7.386 3.960 1.00 0.00 H new ATOM 408 N CYS A 29 -3.906 4.862 3.245 1.00 0.00 N ATOM 409 CA CYS A 29 -5.149 4.220 2.794 1.00 0.00 C ATOM 410 C CYS A 29 -4.850 3.118 1.779 1.00 0.00 C ATOM 411 O CYS A 29 -5.484 2.065 1.783 1.00 0.00 O ATOM 412 CB CYS A 29 -6.123 5.242 2.185 1.00 0.00 C ATOM 413 SG CYS A 29 -5.492 6.096 0.697 1.00 0.00 S ATOM 0 H CYS A 29 -3.842 5.859 3.042 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.623 3.778 3.670 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.052 4.732 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.367 5.988 2.941 1.00 0.00 H new ATOM 418 N ASN A 30 -3.864 3.362 0.929 1.00 0.00 N ATOM 419 CA ASN A 30 -3.493 2.426 -0.115 1.00 0.00 C ATOM 420 C ASN A 30 -2.886 1.161 0.490 1.00 0.00 C ATOM 421 O ASN A 30 -3.275 0.052 0.133 1.00 0.00 O ATOM 422 CB ASN A 30 -2.521 3.119 -1.081 1.00 0.00 C ATOM 423 CG ASN A 30 -2.092 2.272 -2.268 1.00 0.00 C ATOM 424 OD1 ASN A 30 -1.046 2.524 -2.861 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.867 1.263 -2.623 1.00 0.00 N ATOM 0 H ASN A 30 -3.301 4.213 0.945 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.378 2.119 -0.671 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.988 4.031 -1.453 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.632 3.420 -0.527 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.603 0.669 -3.409 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.730 1.078 -2.111 1.00 0.00 H new ATOM 432 N PHE A 31 -1.969 1.339 1.440 1.00 0.00 N ATOM 433 CA PHE A 31 -1.361 0.219 2.148 1.00 0.00 C ATOM 434 C PHE A 31 -2.410 -0.498 2.990 1.00 0.00 C ATOM 435 O PHE A 31 -2.519 -1.713 2.950 1.00 0.00 O ATOM 436 CB PHE A 31 -0.204 0.714 3.037 1.00 0.00 C ATOM 437 CG PHE A 31 0.443 -0.353 3.893 1.00 0.00 C ATOM 438 CD1 PHE A 31 1.519 -1.098 3.426 1.00 0.00 C ATOM 439 CD2 PHE A 31 -0.021 -0.600 5.180 1.00 0.00 C ATOM 440 CE1 PHE A 31 2.110 -2.064 4.220 1.00 0.00 C ATOM 441 CE2 PHE A 31 0.568 -1.567 5.973 1.00 0.00 C ATOM 442 CZ PHE A 31 1.634 -2.299 5.491 1.00 0.00 C ATOM 0 H PHE A 31 -1.631 2.255 1.737 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.959 -0.483 1.418 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.559 1.160 2.400 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.578 1.504 3.688 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.899 -0.920 2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.853 -0.029 5.565 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.946 -2.635 3.843 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.194 -1.750 6.970 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.094 -3.055 6.110 1.00 0.00 H new ATOM 452 N SER A 32 -3.203 0.272 3.727 1.00 0.00 N ATOM 453 CA SER A 32 -4.190 -0.294 4.639 1.00 0.00 C ATOM 454 C SER A 32 -5.251 -1.094 3.889 1.00 0.00 C ATOM 455 O SER A 32 -5.501 -2.257 4.214 1.00 0.00 O ATOM 456 CB SER A 32 -4.847 0.825 5.453 1.00 0.00 C ATOM 457 OG SER A 32 -5.790 0.311 6.382 1.00 0.00 O ATOM 0 H SER A 32 -3.181 1.292 3.710 1.00 0.00 H new ATOM 0 HA SER A 32 -3.675 -0.978 5.313 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.080 1.387 5.986 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.343 1.523 4.779 1.00 0.00 H new ATOM 0 HG SER A 32 -6.189 1.051 6.886 1.00 0.00 H new ATOM 463 N ALA A 33 -5.839 -0.486 2.862 1.00 0.00 N ATOM 464 CA ALA A 33 -6.931 -1.116 2.132 1.00 0.00 C ATOM 465 C ALA A 33 -6.441 -2.323 1.355 1.00 0.00 C ATOM 466 O ALA A 33 -7.053 -3.393 1.399 1.00 0.00 O ATOM 467 CB ALA A 33 -7.594 -0.121 1.195 1.00 0.00 C ATOM 0 H ALA A 33 -5.578 0.438 2.519 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.668 -1.454 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.407 -0.612 0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.992 0.713 1.773 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.860 0.250 0.480 1.00 0.00 H new ATOM 473 N GLN A 34 -5.311 -2.165 0.682 1.00 0.00 N ATOM 474 CA GLN A 34 -4.770 -3.237 -0.132 1.00 0.00 C ATOM 475 C GLN A 34 -4.350 -4.411 0.751 1.00 0.00 C ATOM 476 O GLN A 34 -4.508 -5.569 0.385 1.00 0.00 O ATOM 477 CB GLN A 34 -3.585 -2.731 -0.964 1.00 0.00 C ATOM 478 CG GLN A 34 -2.989 -3.795 -1.873 1.00 0.00 C ATOM 479 CD GLN A 34 -3.891 -4.125 -3.052 1.00 0.00 C ATOM 480 OE1 GLN A 34 -5.097 -3.899 -3.010 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.323 -4.704 -4.099 1.00 0.00 N ATOM 0 H GLN A 34 -4.756 -1.309 0.685 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.545 -3.582 -0.817 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.911 -1.886 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.810 -2.361 -0.292 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.023 -3.452 -2.244 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.806 -4.701 -1.295 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.318 -4.878 -4.103 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.891 -4.976 -4.902 1.00 0.00 H new ATOM 490 N GLN A 35 -3.847 -4.107 1.934 1.00 0.00 N ATOM 491 CA GLN A 35 -3.366 -5.132 2.842 1.00 0.00 C ATOM 492 C GLN A 35 -4.520 -5.837 3.545 1.00 0.00 C ATOM 493 O GLN A 35 -4.468 -7.044 3.779 1.00 0.00 O ATOM 494 CB GLN A 35 -2.402 -4.520 3.857 1.00 0.00 C ATOM 495 CG GLN A 35 -0.925 -4.617 3.474 1.00 0.00 C ATOM 496 CD GLN A 35 -0.566 -4.073 2.106 1.00 0.00 C ATOM 497 OE1 GLN A 35 -1.319 -4.131 1.144 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.619 -3.532 2.022 1.00 0.00 N ATOM 0 H GLN A 35 -3.761 -3.155 2.289 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.833 -5.883 2.259 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.659 -3.470 3.995 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.547 -5.013 4.818 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.338 -4.084 4.222 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.624 -5.664 3.519 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.224 -3.499 2.843 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.940 -3.142 1.136 1.00 0.00 H new ATOM 507 N GLU A 36 -5.565 -5.091 3.878 1.00 0.00 N ATOM 508 CA GLU A 36 -6.704 -5.681 4.570 1.00 0.00 C ATOM 509 C GLU A 36 -7.497 -6.595 3.642 1.00 0.00 C ATOM 510 O GLU A 36 -8.136 -7.540 4.100 1.00 0.00 O ATOM 511 CB GLU A 36 -7.624 -4.614 5.164 1.00 0.00 C ATOM 512 CG GLU A 36 -8.300 -3.734 4.133 1.00 0.00 C ATOM 513 CD GLU A 36 -9.397 -2.882 4.726 1.00 0.00 C ATOM 514 OE1 GLU A 36 -10.570 -3.097 4.370 1.00 0.00 O ATOM 515 OE2 GLU A 36 -9.095 -2.012 5.565 1.00 0.00 O ATOM 0 H GLU A 36 -5.649 -4.093 3.685 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.302 -6.275 5.391 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.390 -5.104 5.765 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.044 -3.984 5.839 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.555 -3.088 3.667 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.717 -4.360 3.344 1.00 0.00 H new ATOM 523 N GLN A 37 -7.466 -6.319 2.343 1.00 0.00 N ATOM 524 CA GLN A 37 -8.203 -7.160 1.411 1.00 0.00 C ATOM 525 C GLN A 37 -7.300 -8.171 0.715 1.00 0.00 C ATOM 526 O GLN A 37 -7.708 -9.303 0.479 1.00 0.00 O ATOM 527 CB GLN A 37 -8.949 -6.313 0.376 1.00 0.00 C ATOM 528 CG GLN A 37 -8.054 -5.447 -0.492 1.00 0.00 C ATOM 529 CD GLN A 37 -8.843 -4.418 -1.271 1.00 0.00 C ATOM 530 OE1 GLN A 37 -9.289 -4.669 -2.390 1.00 0.00 O ATOM 531 NE2 GLN A 37 -9.011 -3.243 -0.683 1.00 0.00 N ATOM 0 H GLN A 37 -6.955 -5.543 1.922 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.933 -7.717 1.998 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.527 -6.975 -0.268 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.661 -5.671 0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.320 -4.942 0.135 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.500 -6.080 -1.185 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.624 -3.078 0.246 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.527 -2.504 -1.159 1.00 0.00 H new ATOM 540 N CYS A 38 -6.068 -7.797 0.425 1.00 0.00 N ATOM 541 CA CYS A 38 -5.217 -8.659 -0.377 1.00 0.00 C ATOM 542 C CYS A 38 -4.169 -9.370 0.473 1.00 0.00 C ATOM 543 O CYS A 38 -4.325 -10.550 0.788 1.00 0.00 O ATOM 544 CB CYS A 38 -4.544 -7.869 -1.493 1.00 0.00 C ATOM 545 SG CYS A 38 -5.682 -6.820 -2.459 1.00 0.00 S ATOM 0 H CYS A 38 -5.640 -6.921 0.725 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.857 -9.421 -0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.767 -7.239 -1.059 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.049 -8.566 -2.169 1.00 0.00 H new ATOM 550 N ASP A 39 -3.109 -8.665 0.855 1.00 0.00 N ATOM 551 CA ASP A 39 -2.013 -9.297 1.587 1.00 0.00 C ATOM 552 C ASP A 39 -1.849 -8.682 2.966 1.00 0.00 C ATOM 553 O ASP A 39 -1.247 -7.623 3.116 1.00 0.00 O ATOM 554 CB ASP A 39 -0.697 -9.179 0.819 1.00 0.00 C ATOM 555 CG ASP A 39 0.371 -10.112 1.365 1.00 0.00 C ATOM 556 OD1 ASP A 39 0.758 -9.971 2.542 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.827 -11.000 0.615 1.00 0.00 O ATOM 0 H ASP A 39 -2.984 -7.669 0.674 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.266 -10.352 1.697 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.871 -9.404 -0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.339 -8.151 0.870 1.00 0.00 H new ATOM 563 N PRO A 40 -2.387 -9.346 3.991 1.00 0.00 N ATOM 564 CA PRO A 40 -2.304 -8.882 5.375 1.00 0.00 C ATOM 565 C PRO A 40 -0.910 -9.052 5.977 1.00 0.00 C ATOM 566 O PRO A 40 -0.602 -8.489 7.028 1.00 0.00 O ATOM 567 CB PRO A 40 -3.294 -9.785 6.129 1.00 0.00 C ATOM 568 CG PRO A 40 -4.036 -10.546 5.080 1.00 0.00 C ATOM 569 CD PRO A 40 -3.131 -10.606 3.888 1.00 0.00 C ATOM 0 HA PRO A 40 -2.526 -7.817 5.440 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.769 -10.461 6.804 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.977 -9.193 6.738 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.286 -11.548 5.430 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.975 -10.051 4.831 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.470 -11.472 3.924 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.692 -10.671 2.956 1.00 0.00 H new ATOM 577 N ASN A 41 -0.074 -9.830 5.307 1.00 0.00 N ATOM 578 CA ASN A 41 1.147 -10.332 5.915 1.00 0.00 C ATOM 579 C ASN A 41 2.319 -9.374 5.791 1.00 0.00 C ATOM 580 O ASN A 41 3.265 -9.465 6.569 1.00 0.00 O ATOM 581 CB ASN A 41 1.521 -11.683 5.308 1.00 0.00 C ATOM 582 CG ASN A 41 0.508 -12.759 5.631 1.00 0.00 C ATOM 583 OD1 ASN A 41 -0.458 -12.960 4.897 1.00 0.00 O ATOM 584 ND2 ASN A 41 0.717 -13.458 6.733 1.00 0.00 N ATOM 0 H ASN A 41 -0.219 -10.127 4.342 1.00 0.00 H new ATOM 0 HA ASN A 41 0.938 -10.441 6.979 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.607 -11.581 4.226 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.500 -11.986 5.678 1.00 0.00 H new ATOM 0 HD21 ASN A 41 0.065 -14.195 7.001 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.531 -13.261 7.316 1.00 0.00 H new ATOM 591 N ILE A 42 2.282 -8.461 4.833 1.00 0.00 N ATOM 592 CA ILE A 42 3.412 -7.556 4.653 1.00 0.00 C ATOM 593 C ILE A 42 3.306 -6.341 5.560 1.00 0.00 C ATOM 594 O ILE A 42 2.254 -6.054 6.129 1.00 0.00 O ATOM 595 CB ILE A 42 3.581 -7.062 3.204 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.482 -6.084 2.822 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.599 -8.220 2.234 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.697 -5.465 1.462 1.00 0.00 C ATOM 0 H ILE A 42 1.507 -8.326 4.184 1.00 0.00 H new ATOM 0 HA ILE A 42 4.287 -8.151 4.916 1.00 0.00 H new ATOM 0 HB ILE A 42 4.539 -6.544 3.149 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.522 -6.600 2.834 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.428 -5.294 3.571 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.719 -7.842 1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.429 -8.884 2.475 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.661 -8.771 2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.882 -4.776 1.243 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.642 -4.923 1.454 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.722 -6.249 0.705 1.00 0.00 H new ATOM 610 N THR A 43 4.411 -5.630 5.665 1.00 0.00 N ATOM 611 CA THR A 43 4.506 -4.439 6.484 1.00 0.00 C ATOM 612 C THR A 43 5.155 -3.326 5.679 1.00 0.00 C ATOM 613 O THR A 43 5.594 -3.557 4.550 1.00 0.00 O ATOM 614 CB THR A 43 5.313 -4.705 7.770 1.00 0.00 C ATOM 615 OG1 THR A 43 6.403 -5.592 7.487 1.00 0.00 O ATOM 616 CG2 THR A 43 4.429 -5.302 8.853 1.00 0.00 C ATOM 0 H THR A 43 5.276 -5.866 5.179 1.00 0.00 H new ATOM 0 HA THR A 43 3.500 -4.141 6.780 1.00 0.00 H new ATOM 0 HB THR A 43 5.704 -3.754 8.132 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.641 -5.525 6.539 1.00 0.00 H new ATOM 0 HG21 THR A 43 5.022 -5.480 9.750 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.620 -4.610 9.085 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.010 -6.245 8.502 1.00 0.00 H new ATOM 624 N ILE A 44 5.151 -2.110 6.200 1.00 0.00 N ATOM 625 CA ILE A 44 5.838 -1.028 5.523 1.00 0.00 C ATOM 626 C ILE A 44 7.337 -1.308 5.525 1.00 0.00 C ATOM 627 O ILE A 44 7.964 -1.403 6.582 1.00 0.00 O ATOM 628 CB ILE A 44 5.561 0.338 6.190 1.00 0.00 C ATOM 629 CG1 ILE A 44 4.054 0.613 6.231 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.290 1.453 5.445 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.691 1.924 6.903 1.00 0.00 C ATOM 0 H ILE A 44 4.689 -1.852 7.072 1.00 0.00 H new ATOM 0 HA ILE A 44 5.463 -0.976 4.501 1.00 0.00 H new ATOM 0 HB ILE A 44 5.935 0.308 7.213 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.667 0.618 5.212 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.559 -0.204 6.756 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.084 2.408 5.928 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.363 1.261 5.463 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.944 1.487 4.412 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.608 2.050 6.894 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.047 1.916 7.933 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.157 2.750 6.365 1.00 0.00 H new ATOM 643 N ALA A 45 7.900 -1.445 4.335 1.00 0.00 N ATOM 644 CA ALA A 45 9.309 -1.774 4.185 1.00 0.00 C ATOM 645 C ALA A 45 10.169 -0.545 4.411 1.00 0.00 C ATOM 646 O ALA A 45 11.191 -0.606 5.094 1.00 0.00 O ATOM 647 CB ALA A 45 9.574 -2.366 2.808 1.00 0.00 C ATOM 0 H ALA A 45 7.399 -1.333 3.454 1.00 0.00 H new ATOM 0 HA ALA A 45 9.571 -2.519 4.936 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.633 -2.606 2.713 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.983 -3.273 2.682 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.296 -1.643 2.041 1.00 0.00 H new ATOM 653 N HIS A 46 9.741 0.570 3.839 1.00 0.00 N ATOM 654 CA HIS A 46 10.430 1.838 4.008 1.00 0.00 C ATOM 655 C HIS A 46 9.520 2.972 3.574 1.00 0.00 C ATOM 656 O HIS A 46 8.580 2.759 2.809 1.00 0.00 O ATOM 657 CB HIS A 46 11.746 1.876 3.209 1.00 0.00 C ATOM 658 CG HIS A 46 11.577 1.991 1.720 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.439 3.200 1.070 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.533 1.044 0.756 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.314 2.987 -0.224 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.371 1.689 -0.444 1.00 0.00 N ATOM 0 H HIS A 46 8.911 0.621 3.248 1.00 0.00 H new ATOM 0 HA HIS A 46 10.681 1.953 5.062 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.343 2.718 3.559 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.313 0.971 3.427 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.434 4.115 1.521 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.611 -0.023 0.903 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.186 3.749 -0.979 1.00 0.00 H new ATOM 0 HE2 HIS A 46 11.305 1.238 -1.356 1.00 0.00 H new ATOM 671 N MET A 47 9.794 4.166 4.073 1.00 0.00 N ATOM 672 CA MET A 47 9.052 5.345 3.665 1.00 0.00 C ATOM 673 C MET A 47 9.611 5.833 2.336 1.00 0.00 C ATOM 674 O MET A 47 10.829 5.826 2.125 1.00 0.00 O ATOM 675 CB MET A 47 9.152 6.433 4.742 1.00 0.00 C ATOM 676 CG MET A 47 8.094 7.522 4.632 1.00 0.00 C ATOM 677 SD MET A 47 8.428 8.715 3.325 1.00 0.00 S ATOM 678 CE MET A 47 6.938 9.702 3.408 1.00 0.00 C ATOM 0 H MET A 47 10.525 4.343 4.762 1.00 0.00 H new ATOM 0 HA MET A 47 7.997 5.102 3.542 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.074 5.965 5.723 1.00 0.00 H new ATOM 0 HB3 MET A 47 10.138 6.894 4.686 1.00 0.00 H new ATOM 0 HG2 MET A 47 7.124 7.059 4.452 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.024 8.048 5.584 1.00 0.00 H new ATOM 0 HE1 MET A 47 7.049 10.582 2.775 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.090 9.111 3.062 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.766 10.015 4.438 1.00 0.00 H new ATOM 688 N GLY A 48 8.728 6.229 1.441 1.00 0.00 N ATOM 689 CA GLY A 48 9.135 6.581 0.100 1.00 0.00 C ATOM 690 C GLY A 48 8.641 5.565 -0.906 1.00 0.00 C ATOM 691 O GLY A 48 8.444 4.396 -0.564 1.00 0.00 O ATOM 0 H GLY A 48 7.727 6.314 1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.746 7.567 -0.154 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.222 6.645 0.052 1.00 0.00 H new ATOM 695 N GLU A 49 8.426 6.006 -2.134 1.00 0.00 N ATOM 696 CA GLU A 49 7.920 5.130 -3.183 1.00 0.00 C ATOM 697 C GLU A 49 8.931 4.033 -3.526 1.00 0.00 C ATOM 698 O GLU A 49 10.142 4.228 -3.395 1.00 0.00 O ATOM 699 CB GLU A 49 7.580 5.946 -4.431 1.00 0.00 C ATOM 700 CG GLU A 49 8.773 6.665 -5.036 1.00 0.00 C ATOM 701 CD GLU A 49 8.397 7.501 -6.236 1.00 0.00 C ATOM 702 OE1 GLU A 49 8.354 8.743 -6.111 1.00 0.00 O ATOM 703 OE2 GLU A 49 8.146 6.921 -7.313 1.00 0.00 O ATOM 0 H GLU A 49 8.594 6.967 -2.432 1.00 0.00 H new ATOM 0 HA GLU A 49 7.015 4.648 -2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.148 5.283 -5.181 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.816 6.680 -4.177 1.00 0.00 H new ATOM 0 HG2 GLU A 49 9.229 7.305 -4.280 1.00 0.00 H new ATOM 0 HG3 GLU A 49 9.525 5.932 -5.329 1.00 0.00 H new ATOM 711 N CYS A 50 8.431 2.879 -3.939 1.00 0.00 N ATOM 712 CA CYS A 50 9.286 1.773 -4.339 1.00 0.00 C ATOM 713 C CYS A 50 9.385 1.698 -5.862 1.00 0.00 C ATOM 714 O CYS A 50 9.092 0.629 -6.441 1.00 0.00 O ATOM 715 CB CYS A 50 8.746 0.462 -3.768 1.00 0.00 C ATOM 716 SG CYS A 50 9.749 -0.221 -2.405 1.00 0.00 S ATOM 0 H CYS A 50 7.432 2.684 -4.006 1.00 0.00 H new ATOM 0 HA CYS A 50 10.287 1.940 -3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.729 0.624 -3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.689 -0.275 -4.569 1.00 0.00 H new TER 721 CYS A 50