USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 398 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: C 27 SER OG : rot -150:sc= -0.106 USER MOD Set 1.2: C 31 HIS : no HE2:sc= -3.66 K(o=-3.8,f=-9.2!) USER MOD Single : C 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 7 ASN : amide:sc= 0.481 K(o=0.48,f=-0.19) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0.00782 USER MOD Single : C 35 HIS : no HE2:sc= -4.35! C(o=-4.4!,f=-5.4!) USER MOD Single : C 44 THR OG1 : rot 180:sc= -1.86! USER MOD Single : C 47 ASN : amide:sc= -0.257 X(o=-0.26,f=-0.61) USER MOD Single : C 53 MET CE :methyl 173:sc= -1.35 (180deg=-1.43) USER MOD Single : C 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 14.589 5.483 5.793 1.00 9.72 N ATOM 2 CA GLY C 1 15.366 5.463 4.531 1.00 9.27 C ATOM 3 C GLY C 1 16.848 5.648 4.777 1.00 8.70 C ATOM 4 O GLY C 1 17.504 4.758 5.322 1.00 8.65 O ATOM 0 H1 GLY C 1 13.579 5.353 5.581 1.00 9.72 H new ATOM 0 H2 GLY C 1 14.914 4.714 6.413 1.00 9.72 H new ATOM 0 H3 GLY C 1 14.728 6.396 6.272 1.00 9.72 H new ATOM 0 HA2 GLY C 1 15.199 4.517 4.017 1.00 9.27 H new ATOM 0 HA3 GLY C 1 15.006 6.252 3.871 1.00 9.27 H new ATOM 10 N ALA C 2 17.366 6.809 4.369 1.00 8.53 N ATOM 11 CA ALA C 2 18.768 7.187 4.576 1.00 8.31 C ATOM 12 C ALA C 2 19.718 6.348 3.723 1.00 7.77 C ATOM 13 O ALA C 2 20.286 6.844 2.747 1.00 7.87 O ATOM 14 CB ALA C 2 19.146 7.103 6.053 1.00 9.32 C ATOM 0 H ALA C 2 16.820 7.520 3.882 1.00 8.53 H new ATOM 0 HA ALA C 2 18.872 8.223 4.254 1.00 8.31 H new ATOM 0 HB1 ALA C 2 20.191 7.388 6.178 1.00 9.32 H new ATOM 0 HB2 ALA C 2 18.514 7.778 6.629 1.00 9.32 H new ATOM 0 HB3 ALA C 2 19.004 6.082 6.407 1.00 9.32 H new ATOM 20 N MET C 3 19.875 5.082 4.077 1.00 7.49 N ATOM 21 CA MET C 3 20.785 4.196 3.364 1.00 7.30 C ATOM 22 C MET C 3 20.197 3.788 2.019 1.00 6.70 C ATOM 23 O MET C 3 20.759 4.096 0.967 1.00 6.89 O ATOM 24 CB MET C 3 21.092 2.948 4.196 1.00 7.75 C ATOM 25 CG MET C 3 21.997 1.954 3.482 1.00 7.94 C ATOM 26 SD MET C 3 22.265 0.446 4.432 1.00 9.10 S ATOM 27 CE MET C 3 23.238 -0.506 3.268 1.00 9.26 C ATOM 0 H MET C 3 19.383 4.643 4.855 1.00 7.49 H new ATOM 0 HA MET C 3 21.714 4.740 3.192 1.00 7.30 H new ATOM 0 HB2 MET C 3 21.563 3.251 5.131 1.00 7.75 H new ATOM 0 HB3 MET C 3 20.156 2.454 4.456 1.00 7.75 H new ATOM 0 HG2 MET C 3 21.558 1.697 2.518 1.00 7.94 H new ATOM 0 HG3 MET C 3 22.958 2.426 3.279 1.00 7.94 H new ATOM 0 HE1 MET C 3 23.487 -1.472 3.707 1.00 9.26 H new ATOM 0 HE2 MET C 3 22.664 -0.660 2.354 1.00 9.26 H new ATOM 0 HE3 MET C 3 24.156 0.034 3.034 1.00 9.26 H new ATOM 37 N GLY C 4 19.063 3.107 2.056 1.00 6.28 N ATOM 38 CA GLY C 4 18.451 2.637 0.832 1.00 5.98 C ATOM 39 C GLY C 4 16.982 2.985 0.745 1.00 5.54 C ATOM 40 O GLY C 4 16.211 2.701 1.662 1.00 5.78 O ATOM 0 H GLY C 4 18.556 2.872 2.909 1.00 6.28 H new ATOM 0 HA2 GLY C 4 18.974 3.070 -0.021 1.00 5.98 H new ATOM 0 HA3 GLY C 4 18.569 1.556 0.763 1.00 5.98 H new ATOM 44 N MET C 5 16.597 3.620 -0.351 1.00 5.20 N ATOM 45 CA MET C 5 15.200 3.935 -0.597 1.00 5.05 C ATOM 46 C MET C 5 14.473 2.693 -1.091 1.00 4.43 C ATOM 47 O MET C 5 15.102 1.776 -1.630 1.00 4.40 O ATOM 48 CB MET C 5 15.071 5.071 -1.618 1.00 5.60 C ATOM 49 CG MET C 5 15.612 4.725 -2.997 1.00 5.93 C ATOM 50 SD MET C 5 15.506 6.109 -4.147 1.00 6.97 S ATOM 51 CE MET C 5 16.256 5.389 -5.606 1.00 7.52 C ATOM 0 H MET C 5 17.235 3.928 -1.085 1.00 5.20 H new ATOM 0 HA MET C 5 14.746 4.267 0.337 1.00 5.05 H new ATOM 0 HB2 MET C 5 14.020 5.347 -1.709 1.00 5.60 H new ATOM 0 HB3 MET C 5 15.599 5.947 -1.241 1.00 5.60 H new ATOM 0 HG2 MET C 5 16.652 4.410 -2.907 1.00 5.93 H new ATOM 0 HG3 MET C 5 15.056 3.878 -3.400 1.00 5.93 H new ATOM 0 HE1 MET C 5 16.265 6.124 -6.411 1.00 7.52 H new ATOM 0 HE2 MET C 5 17.278 5.087 -5.378 1.00 7.52 H new ATOM 0 HE3 MET C 5 15.681 4.517 -5.918 1.00 7.52 H new ATOM 61 N ARG C 6 13.158 2.669 -0.898 1.00 4.24 N ATOM 62 CA ARG C 6 12.341 1.518 -1.262 1.00 3.84 C ATOM 63 C ARG C 6 12.815 0.282 -0.493 1.00 3.44 C ATOM 64 O ARG C 6 12.962 -0.806 -1.049 1.00 3.62 O ATOM 65 CB ARG C 6 12.397 1.279 -2.777 1.00 4.42 C ATOM 66 CG ARG C 6 11.422 0.222 -3.276 1.00 4.83 C ATOM 67 CD ARG C 6 11.686 -0.132 -4.730 1.00 5.12 C ATOM 68 NE ARG C 6 13.059 -0.596 -4.942 1.00 5.50 N ATOM 69 CZ ARG C 6 13.383 -1.775 -5.473 1.00 6.05 C ATOM 70 NH1 ARG C 6 12.436 -2.635 -5.838 1.00 6.23 N ATOM 71 NH2 ARG C 6 14.660 -2.094 -5.633 1.00 6.70 N ATOM 0 H ARG C 6 12.632 3.441 -0.488 1.00 4.24 H new ATOM 0 HA ARG C 6 11.304 1.716 -0.993 1.00 3.84 H new ATOM 0 HB2 ARG C 6 12.191 2.219 -3.290 1.00 4.42 H new ATOM 0 HB3 ARG C 6 13.410 0.982 -3.050 1.00 4.42 H new ATOM 0 HG2 ARG C 6 11.507 -0.674 -2.660 1.00 4.83 H new ATOM 0 HG3 ARG C 6 10.401 0.587 -3.168 1.00 4.83 H new ATOM 0 HD2 ARG C 6 10.988 -0.907 -5.047 1.00 5.12 H new ATOM 0 HD3 ARG C 6 11.498 0.741 -5.355 1.00 5.12 H new ATOM 0 HE ARG C 6 13.819 0.025 -4.664 1.00 5.50 H new ATOM 0 HH11 ARG C 6 11.453 -2.394 -5.712 1.00 6.23 H new ATOM 0 HH12 ARG C 6 12.693 -3.535 -6.244 1.00 6.23 H new ATOM 0 HH21 ARG C 6 15.389 -1.439 -5.350 1.00 6.70 H new ATOM 0 HH22 ARG C 6 14.914 -2.995 -6.039 1.00 6.70 H new ATOM 85 N ASN C 7 13.056 0.460 0.796 1.00 3.12 N ATOM 86 CA ASN C 7 13.516 -0.634 1.644 1.00 2.89 C ATOM 87 C ASN C 7 12.324 -1.454 2.124 1.00 2.41 C ATOM 88 O ASN C 7 12.040 -1.555 3.319 1.00 2.30 O ATOM 89 CB ASN C 7 14.351 -0.107 2.822 1.00 3.14 C ATOM 90 CG ASN C 7 13.667 1.009 3.596 1.00 3.69 C ATOM 91 OD1 ASN C 7 12.949 0.760 4.561 1.00 3.92 O ATOM 92 ND2 ASN C 7 13.899 2.250 3.195 1.00 4.47 N ATOM 0 H ASN C 7 12.942 1.350 1.280 1.00 3.12 H new ATOM 0 HA ASN C 7 14.165 -1.284 1.058 1.00 2.89 H new ATOM 0 HB2 ASN C 7 14.567 -0.931 3.502 1.00 3.14 H new ATOM 0 HB3 ASN C 7 15.308 0.255 2.446 1.00 3.14 H new ATOM 0 HD21 ASN C 7 13.476 3.034 3.692 1.00 4.47 H new ATOM 0 HD22 ASN C 7 14.501 2.422 2.389 1.00 4.47 H new ATOM 99 N LEU C 8 11.641 -2.052 1.163 1.00 2.43 N ATOM 100 CA LEU C 8 10.404 -2.770 1.421 1.00 2.22 C ATOM 101 C LEU C 8 10.666 -4.270 1.506 1.00 2.05 C ATOM 102 O LEU C 8 9.741 -5.084 1.451 1.00 2.28 O ATOM 103 CB LEU C 8 9.400 -2.466 0.308 1.00 2.67 C ATOM 104 CG LEU C 8 9.269 -0.982 -0.054 1.00 3.12 C ATOM 105 CD1 LEU C 8 8.294 -0.793 -1.201 1.00 3.73 C ATOM 106 CD2 LEU C 8 8.838 -0.165 1.154 1.00 3.28 C ATOM 0 H LEU C 8 11.927 -2.054 0.184 1.00 2.43 H new ATOM 0 HA LEU C 8 9.992 -2.443 2.376 1.00 2.22 H new ATOM 0 HB2 LEU C 8 9.691 -3.019 -0.585 1.00 2.67 H new ATOM 0 HB3 LEU C 8 8.421 -2.840 0.609 1.00 2.67 H new ATOM 0 HG LEU C 8 10.248 -0.625 -0.374 1.00 3.12 H new ATOM 0 HD11 LEU C 8 8.216 0.267 -1.441 1.00 3.73 H new ATOM 0 HD12 LEU C 8 8.650 -1.338 -2.075 1.00 3.73 H new ATOM 0 HD13 LEU C 8 7.314 -1.172 -0.912 1.00 3.73 H new ATOM 0 HD21 LEU C 8 8.752 0.884 0.872 1.00 3.28 H new ATOM 0 HD22 LEU C 8 7.873 -0.525 1.511 1.00 3.28 H new ATOM 0 HD23 LEU C 8 9.579 -0.268 1.946 1.00 3.28 H new ATOM 118 N ASP C 9 11.936 -4.615 1.672 1.00 1.84 N ATOM 119 CA ASP C 9 12.373 -6.009 1.745 1.00 2.00 C ATOM 120 C ASP C 9 12.070 -6.597 3.122 1.00 1.50 C ATOM 121 O ASP C 9 12.928 -7.190 3.777 1.00 1.80 O ATOM 122 CB ASP C 9 13.870 -6.113 1.434 1.00 2.47 C ATOM 123 CG ASP C 9 14.740 -5.358 2.423 1.00 3.10 C ATOM 124 OD1 ASP C 9 14.600 -4.119 2.523 1.00 3.75 O ATOM 125 OD2 ASP C 9 15.590 -5.997 3.081 1.00 3.42 O ATOM 0 H ASP C 9 12.695 -3.939 1.760 1.00 1.84 H new ATOM 0 HA ASP C 9 11.822 -6.583 1.000 1.00 2.00 H new ATOM 0 HB2 ASP C 9 14.162 -7.163 1.431 1.00 2.47 H new ATOM 0 HB3 ASP C 9 14.054 -5.728 0.431 1.00 2.47 H new ATOM 130 N GLU C 10 10.825 -6.449 3.532 1.00 0.94 N ATOM 131 CA GLU C 10 10.383 -6.881 4.847 1.00 0.79 C ATOM 132 C GLU C 10 8.863 -6.997 4.888 1.00 0.64 C ATOM 133 O GLU C 10 8.293 -7.552 5.825 1.00 0.77 O ATOM 134 CB GLU C 10 10.875 -5.903 5.918 1.00 1.08 C ATOM 135 CG GLU C 10 10.519 -4.455 5.630 1.00 1.88 C ATOM 136 CD GLU C 10 11.075 -3.507 6.668 1.00 2.35 C ATOM 137 OE1 GLU C 10 12.241 -3.090 6.533 1.00 2.92 O ATOM 138 OE2 GLU C 10 10.344 -3.170 7.626 1.00 2.58 O ATOM 0 H GLU C 10 10.091 -6.026 2.964 1.00 0.94 H new ATOM 0 HA GLU C 10 10.807 -7.864 5.051 1.00 0.79 H new ATOM 0 HB2 GLU C 10 10.451 -6.188 6.881 1.00 1.08 H new ATOM 0 HB3 GLU C 10 11.958 -5.991 6.008 1.00 1.08 H new ATOM 0 HG2 GLU C 10 10.901 -4.178 4.647 1.00 1.88 H new ATOM 0 HG3 GLU C 10 9.435 -4.351 5.591 1.00 1.88 H new ATOM 145 N CYS C 11 8.217 -6.466 3.860 1.00 0.58 N ATOM 146 CA CYS C 11 6.774 -6.547 3.731 1.00 0.44 C ATOM 147 C CYS C 11 6.367 -7.955 3.315 1.00 0.37 C ATOM 148 O CYS C 11 6.443 -8.321 2.139 1.00 0.37 O ATOM 149 CB CYS C 11 6.312 -5.515 2.710 1.00 0.42 C ATOM 150 SG CYS C 11 4.530 -5.429 2.420 1.00 0.31 S ATOM 0 H CYS C 11 8.678 -5.970 3.097 1.00 0.58 H new ATOM 0 HA CYS C 11 6.299 -6.333 4.688 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.655 -4.533 3.035 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.805 -5.726 1.761 1.00 0.42 H new ATOM 155 N GLU C 12 5.939 -8.735 4.294 1.00 0.38 N ATOM 156 CA GLU C 12 5.607 -10.135 4.083 1.00 0.38 C ATOM 157 C GLU C 12 4.410 -10.277 3.156 1.00 0.32 C ATOM 158 O GLU C 12 4.340 -11.202 2.344 1.00 0.36 O ATOM 159 CB GLU C 12 5.310 -10.805 5.422 1.00 0.46 C ATOM 160 CG GLU C 12 6.430 -10.652 6.438 1.00 1.30 C ATOM 161 CD GLU C 12 7.766 -11.120 5.904 1.00 1.87 C ATOM 162 OE1 GLU C 12 7.795 -12.113 5.152 1.00 2.70 O ATOM 163 OE2 GLU C 12 8.799 -10.497 6.229 1.00 2.11 O ATOM 0 H GLU C 12 5.812 -8.417 5.255 1.00 0.38 H new ATOM 0 HA GLU C 12 6.462 -10.623 3.615 1.00 0.38 H new ATOM 0 HB2 GLU C 12 4.395 -10.382 5.836 1.00 0.46 H new ATOM 0 HB3 GLU C 12 5.124 -11.866 5.255 1.00 0.46 H new ATOM 0 HG2 GLU C 12 6.507 -9.606 6.734 1.00 1.30 H new ATOM 0 HG3 GLU C 12 6.182 -11.219 7.335 1.00 1.30 H new ATOM 170 N VAL C 13 3.481 -9.343 3.268 1.00 0.28 N ATOM 171 CA VAL C 13 2.269 -9.374 2.466 1.00 0.28 C ATOM 172 C VAL C 13 2.580 -9.132 0.985 1.00 0.22 C ATOM 173 O VAL C 13 1.899 -9.663 0.108 1.00 0.22 O ATOM 174 CB VAL C 13 1.218 -8.368 2.994 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.794 -6.972 3.084 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.030 -8.370 2.130 1.00 0.90 C ATOM 0 H VAL C 13 3.543 -8.551 3.908 1.00 0.28 H new ATOM 0 HA VAL C 13 1.839 -10.372 2.554 1.00 0.28 H new ATOM 0 HB VAL C 13 0.938 -8.688 3.998 1.00 0.35 H new ATOM 0 HG11 VAL C 13 1.032 -6.288 3.458 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.646 -6.973 3.764 1.00 0.83 H new ATOM 0 HG13 VAL C 13 2.119 -6.648 2.095 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -0.749 -7.653 2.527 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.234 -8.092 1.109 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.472 -9.366 2.132 1.00 0.90 H new ATOM 186 N CYS C 14 3.630 -8.363 0.701 1.00 0.22 N ATOM 187 CA CYS C 14 4.068 -8.169 -0.679 1.00 0.23 C ATOM 188 C CYS C 14 4.577 -9.478 -1.272 1.00 0.21 C ATOM 189 O CYS C 14 4.387 -9.748 -2.457 1.00 0.27 O ATOM 190 CB CYS C 14 5.159 -7.102 -0.776 1.00 0.31 C ATOM 191 SG CYS C 14 4.564 -5.478 -1.303 1.00 0.42 S ATOM 0 H CYS C 14 4.187 -7.870 1.399 1.00 0.22 H new ATOM 0 HA CYS C 14 3.203 -7.829 -1.249 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.641 -7.002 0.197 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.922 -7.442 -1.476 1.00 0.31 H new ATOM 196 N ARG C 15 5.204 -10.299 -0.435 1.00 0.21 N ATOM 197 CA ARG C 15 5.716 -11.590 -0.884 1.00 0.27 C ATOM 198 C ARG C 15 4.555 -12.496 -1.263 1.00 0.27 C ATOM 199 O ARG C 15 4.629 -13.271 -2.217 1.00 0.36 O ATOM 200 CB ARG C 15 6.543 -12.272 0.207 1.00 0.36 C ATOM 201 CG ARG C 15 7.556 -11.371 0.895 1.00 1.07 C ATOM 202 CD ARG C 15 8.506 -12.186 1.759 1.00 1.04 C ATOM 203 NE ARG C 15 9.028 -11.430 2.900 1.00 1.79 N ATOM 204 CZ ARG C 15 10.230 -10.860 2.944 1.00 2.20 C ATOM 205 NH1 ARG C 15 11.023 -10.880 1.882 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.635 -10.267 4.062 1.00 3.06 N ATOM 0 H ARG C 15 5.369 -10.096 0.551 1.00 0.21 H new ATOM 0 HA ARG C 15 6.358 -11.414 -1.747 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.865 -12.674 0.960 1.00 0.36 H new ATOM 0 HB3 ARG C 15 7.070 -13.119 -0.232 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.123 -10.816 0.147 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.037 -10.637 1.511 1.00 1.07 H new ATOM 0 HD2 ARG C 15 7.988 -13.073 2.124 1.00 1.04 H new ATOM 0 HD3 ARG C 15 9.339 -12.533 1.147 1.00 1.04 H new ATOM 0 HE ARG C 15 8.428 -11.334 3.719 1.00 1.79 H new ATOM 0 HH11 ARG C 15 10.714 -11.334 1.023 1.00 2.17 H new ATOM 0 HH12 ARG C 15 11.943 -10.441 1.924 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.026 -10.250 4.880 1.00 3.06 H new ATOM 0 HH22 ARG C 15 11.555 -9.828 4.102 1.00 3.06 H new ATOM 220 N ASP C 16 3.472 -12.368 -0.508 1.00 0.25 N ATOM 221 CA ASP C 16 2.257 -13.145 -0.737 1.00 0.35 C ATOM 222 C ASP C 16 1.544 -12.677 -2.003 1.00 0.40 C ATOM 223 O ASP C 16 0.654 -13.351 -2.524 1.00 0.55 O ATOM 224 CB ASP C 16 1.330 -13.020 0.481 1.00 0.39 C ATOM 225 CG ASP C 16 0.011 -13.752 0.312 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.005 -15.000 0.368 1.00 0.99 O ATOM 227 OD2 ASP C 16 -1.025 -13.085 0.109 1.00 1.87 O ATOM 0 H ASP C 16 3.409 -11.724 0.280 1.00 0.25 H new ATOM 0 HA ASP C 16 2.529 -14.192 -0.874 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.843 -13.409 1.360 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.130 -11.965 0.670 1.00 0.39 H new ATOM 232 N GLY C 17 1.960 -11.525 -2.509 1.00 0.33 N ATOM 233 CA GLY C 17 1.335 -10.965 -3.687 1.00 0.42 C ATOM 234 C GLY C 17 0.181 -10.057 -3.331 1.00 0.37 C ATOM 235 O GLY C 17 -0.686 -9.785 -4.164 1.00 0.46 O ATOM 0 H GLY C 17 2.722 -10.968 -2.122 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.075 -10.406 -4.260 1.00 0.42 H new ATOM 0 HA3 GLY C 17 0.979 -11.772 -4.328 1.00 0.42 H new ATOM 239 N GLY C 18 0.174 -9.605 -2.080 1.00 0.27 N ATOM 240 CA GLY C 18 -0.869 -8.723 -1.600 1.00 0.30 C ATOM 241 C GLY C 18 -0.996 -7.462 -2.421 1.00 0.33 C ATOM 242 O GLY C 18 -0.016 -6.975 -2.992 1.00 0.41 O ATOM 0 H GLY C 18 0.883 -9.839 -1.385 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.821 -9.255 -1.610 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.664 -8.456 -0.563 1.00 0.30 H new ATOM 246 N GLU C 19 -2.200 -6.927 -2.465 1.00 0.44 N ATOM 247 CA GLU C 19 -2.496 -5.766 -3.282 1.00 0.55 C ATOM 248 C GLU C 19 -2.237 -4.492 -2.501 1.00 0.42 C ATOM 249 O GLU C 19 -2.458 -4.434 -1.289 1.00 0.45 O ATOM 250 CB GLU C 19 -3.941 -5.829 -3.764 1.00 0.83 C ATOM 251 CG GLU C 19 -4.227 -7.080 -4.573 1.00 1.15 C ATOM 252 CD GLU C 19 -5.693 -7.259 -4.876 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.417 -7.814 -4.026 1.00 2.16 O ATOM 254 OE2 GLU C 19 -6.131 -6.828 -5.962 1.00 1.93 O ATOM 0 H GLU C 19 -2.998 -7.283 -1.938 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.841 -5.764 -4.153 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.610 -5.795 -2.904 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.157 -4.950 -4.371 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -3.670 -7.037 -5.509 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -3.865 -7.951 -4.027 1.00 1.15 H new ATOM 261 N LEU C 20 -1.763 -3.481 -3.201 1.00 0.40 N ATOM 262 CA LEU C 20 -1.350 -2.247 -2.571 1.00 0.34 C ATOM 263 C LEU C 20 -2.358 -1.142 -2.879 1.00 0.31 C ATOM 264 O LEU C 20 -2.765 -0.964 -4.028 1.00 0.38 O ATOM 265 CB LEU C 20 0.042 -1.876 -3.083 1.00 0.40 C ATOM 266 CG LEU C 20 0.985 -1.242 -2.057 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.401 -1.208 -2.604 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.535 0.162 -1.689 1.00 0.59 C ATOM 0 H LEU C 20 -1.654 -3.493 -4.215 1.00 0.40 H new ATOM 0 HA LEU C 20 -1.311 -2.372 -1.489 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.515 -2.776 -3.475 1.00 0.40 H new ATOM 0 HB3 LEU C 20 -0.072 -1.185 -3.919 1.00 0.40 H new ATOM 0 HG LEU C 20 0.962 -1.852 -1.154 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.065 -0.755 -1.867 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.734 -2.224 -2.816 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.423 -0.620 -3.522 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.225 0.585 -0.959 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.524 0.786 -2.582 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.467 0.123 -1.261 1.00 0.59 H new ATOM 280 N PHE C 21 -2.766 -0.405 -1.856 1.00 0.31 N ATOM 281 CA PHE C 21 -3.757 0.650 -2.028 1.00 0.32 C ATOM 282 C PHE C 21 -3.120 2.025 -1.829 1.00 0.29 C ATOM 283 O PHE C 21 -3.644 2.865 -1.095 1.00 0.35 O ATOM 284 CB PHE C 21 -4.921 0.453 -1.043 1.00 0.41 C ATOM 285 CG PHE C 21 -5.630 -0.868 -1.196 1.00 0.50 C ATOM 286 CD1 PHE C 21 -6.560 -1.060 -2.208 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.360 -1.924 -0.333 1.00 0.63 C ATOM 288 CE1 PHE C 21 -7.207 -2.274 -2.354 1.00 0.68 C ATOM 289 CE2 PHE C 21 -6.004 -3.139 -0.478 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.928 -3.314 -1.489 1.00 0.75 C ATOM 0 H PHE C 21 -2.428 -0.517 -0.900 1.00 0.31 H new ATOM 0 HA PHE C 21 -4.146 0.595 -3.045 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.541 0.535 -0.025 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.641 1.259 -1.180 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.781 -0.252 -2.890 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.639 -1.794 0.460 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.930 -2.409 -3.145 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.784 -3.951 0.199 1.00 0.74 H new ATOM 0 HZ PHE C 21 -7.432 -4.262 -1.603 1.00 0.75 H new ATOM 300 N CYS C 22 -1.987 2.249 -2.491 1.00 0.23 N ATOM 301 CA CYS C 22 -1.250 3.502 -2.359 1.00 0.23 C ATOM 302 C CYS C 22 -0.413 3.788 -3.601 1.00 0.20 C ATOM 303 O CYS C 22 -0.035 2.872 -4.333 1.00 0.25 O ATOM 304 CB CYS C 22 -0.334 3.459 -1.135 1.00 0.33 C ATOM 305 SG CYS C 22 -1.134 3.951 0.424 1.00 0.77 S ATOM 0 H CYS C 22 -1.559 1.576 -3.126 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.983 4.299 -2.240 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.057 2.447 -1.025 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.520 4.113 -1.313 1.00 0.33 H new ATOM 310 N CYS C 23 -0.140 5.074 -3.827 1.00 0.20 N ATOM 311 CA CYS C 23 0.733 5.511 -4.917 1.00 0.21 C ATOM 312 C CYS C 23 2.179 5.149 -4.602 1.00 0.22 C ATOM 313 O CYS C 23 2.468 4.736 -3.483 1.00 0.24 O ATOM 314 CB CYS C 23 0.628 7.029 -5.094 1.00 0.22 C ATOM 315 SG CYS C 23 -1.055 7.666 -5.015 1.00 0.24 S ATOM 0 H CYS C 23 -0.515 5.837 -3.264 1.00 0.20 H new ATOM 0 HA CYS C 23 0.421 5.012 -5.835 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.225 7.516 -4.323 1.00 0.22 H new ATOM 0 HB3 CYS C 23 1.064 7.303 -6.055 1.00 0.22 H new ATOM 320 N ASP C 24 3.083 5.320 -5.562 1.00 0.25 N ATOM 321 CA ASP C 24 4.503 5.036 -5.330 1.00 0.29 C ATOM 322 C ASP C 24 5.014 5.829 -4.133 1.00 0.26 C ATOM 323 O ASP C 24 5.603 5.268 -3.209 1.00 0.28 O ATOM 324 CB ASP C 24 5.350 5.385 -6.558 1.00 0.37 C ATOM 325 CG ASP C 24 5.021 4.540 -7.772 1.00 1.26 C ATOM 326 OD1 ASP C 24 4.063 4.884 -8.496 1.00 2.23 O ATOM 327 OD2 ASP C 24 5.714 3.527 -8.003 1.00 1.26 O ATOM 0 H ASP C 24 2.864 5.651 -6.502 1.00 0.25 H new ATOM 0 HA ASP C 24 4.594 3.968 -5.132 1.00 0.29 H new ATOM 0 HB2 ASP C 24 5.203 6.436 -6.805 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.404 5.260 -6.311 1.00 0.37 H new ATOM 332 N THR C 25 4.738 7.127 -4.135 1.00 0.25 N ATOM 333 CA THR C 25 5.167 8.016 -3.066 1.00 0.26 C ATOM 334 C THR C 25 4.544 7.622 -1.731 1.00 0.20 C ATOM 335 O THR C 25 5.236 7.480 -0.724 1.00 0.23 O ATOM 336 CB THR C 25 4.768 9.462 -3.392 1.00 0.32 C ATOM 337 OG1 THR C 25 3.407 9.484 -3.842 1.00 0.75 O ATOM 338 CG2 THR C 25 5.670 10.054 -4.461 1.00 0.74 C ATOM 0 H THR C 25 4.212 7.591 -4.876 1.00 0.25 H new ATOM 0 HA THR C 25 6.251 7.934 -2.985 1.00 0.26 H new ATOM 0 HB THR C 25 4.875 10.064 -2.489 1.00 0.32 H new ATOM 0 HG1 THR C 25 3.146 10.405 -4.050 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.362 11.079 -4.670 1.00 0.74 H new ATOM 0 HG22 THR C 25 6.702 10.049 -4.110 1.00 0.74 H new ATOM 0 HG23 THR C 25 5.594 9.459 -5.371 1.00 0.74 H new ATOM 346 N CYS C 26 3.230 7.448 -1.748 1.00 0.16 N ATOM 347 CA CYS C 26 2.473 7.071 -0.563 1.00 0.16 C ATOM 348 C CYS C 26 2.939 5.714 -0.023 1.00 0.16 C ATOM 349 O CYS C 26 3.035 5.515 1.187 1.00 0.21 O ATOM 350 CB CYS C 26 0.977 7.044 -0.907 1.00 0.17 C ATOM 351 SG CYS C 26 0.370 8.604 -1.604 1.00 0.20 S ATOM 0 H CYS C 26 2.658 7.564 -2.585 1.00 0.16 H new ATOM 0 HA CYS C 26 2.645 7.808 0.222 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.790 6.240 -1.618 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.409 6.812 -0.006 1.00 0.17 H new ATOM 356 N SER C 27 3.261 4.802 -0.930 1.00 0.16 N ATOM 357 CA SER C 27 3.693 3.461 -0.565 1.00 0.21 C ATOM 358 C SER C 27 5.096 3.473 0.034 1.00 0.22 C ATOM 359 O SER C 27 5.374 2.765 0.992 1.00 0.29 O ATOM 360 CB SER C 27 3.662 2.554 -1.796 1.00 0.26 C ATOM 361 OG SER C 27 4.065 1.234 -1.482 1.00 1.03 O ATOM 0 H SER C 27 3.230 4.970 -1.936 1.00 0.16 H new ATOM 0 HA SER C 27 3.007 3.078 0.190 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.654 2.538 -2.211 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.318 2.962 -2.565 1.00 0.26 H new ATOM 0 HG SER C 27 4.487 0.826 -2.266 1.00 1.03 H new ATOM 367 N ARG C 28 5.974 4.294 -0.525 1.00 0.20 N ATOM 368 CA ARG C 28 7.371 4.328 -0.104 1.00 0.25 C ATOM 369 C ARG C 28 7.519 4.732 1.359 1.00 0.23 C ATOM 370 O ARG C 28 8.484 4.348 2.020 1.00 0.31 O ATOM 371 CB ARG C 28 8.159 5.291 -0.988 1.00 0.33 C ATOM 372 CG ARG C 28 8.483 4.725 -2.361 1.00 0.42 C ATOM 373 CD ARG C 28 9.003 5.802 -3.299 1.00 0.57 C ATOM 374 NE ARG C 28 10.187 6.474 -2.769 1.00 1.30 N ATOM 375 CZ ARG C 28 11.213 6.877 -3.513 1.00 1.57 C ATOM 376 NH1 ARG C 28 11.220 6.655 -4.822 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.230 7.512 -2.944 1.00 2.57 N ATOM 0 H ARG C 28 5.744 4.948 -1.273 1.00 0.20 H new ATOM 0 HA ARG C 28 7.769 3.319 -0.210 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.588 6.211 -1.109 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.089 5.556 -0.484 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.228 3.935 -2.264 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.590 4.270 -2.788 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.243 5.355 -4.264 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.218 6.538 -3.474 1.00 0.57 H new ATOM 0 HE ARG C 28 10.229 6.645 -1.764 1.00 1.30 H new ATOM 0 HH11 ARG C 28 10.436 6.173 -5.262 1.00 1.41 H new ATOM 0 HH12 ARG C 28 12.010 6.966 -5.388 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.223 7.689 -1.940 1.00 2.57 H new ATOM 0 HH22 ARG C 28 13.019 7.823 -3.511 1.00 2.57 H new ATOM 391 N VAL C 29 6.571 5.508 1.856 1.00 0.20 N ATOM 392 CA VAL C 29 6.643 6.010 3.219 1.00 0.25 C ATOM 393 C VAL C 29 5.703 5.275 4.178 1.00 0.22 C ATOM 394 O VAL C 29 6.080 4.986 5.312 1.00 0.31 O ATOM 395 CB VAL C 29 6.373 7.527 3.275 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.551 8.289 2.697 1.00 1.04 C ATOM 397 CG2 VAL C 29 5.105 7.885 2.521 1.00 0.89 C ATOM 0 H VAL C 29 5.744 5.804 1.338 1.00 0.20 H new ATOM 0 HA VAL C 29 7.663 5.817 3.553 1.00 0.25 H new ATOM 0 HB VAL C 29 6.240 7.808 4.320 1.00 0.31 H new ATOM 0 HG11 VAL C 29 7.349 9.359 2.742 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.448 8.064 3.274 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.703 7.991 1.659 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.940 8.961 2.577 1.00 0.89 H new ATOM 0 HG22 VAL C 29 5.206 7.588 1.477 1.00 0.89 H new ATOM 0 HG23 VAL C 29 4.258 7.364 2.966 1.00 0.89 H new ATOM 407 N PHE C 30 4.490 4.962 3.731 1.00 0.15 N ATOM 408 CA PHE C 30 3.513 4.314 4.608 1.00 0.17 C ATOM 409 C PHE C 30 3.188 2.913 4.102 1.00 0.17 C ATOM 410 O PHE C 30 2.040 2.479 4.156 1.00 0.25 O ATOM 411 CB PHE C 30 2.213 5.126 4.689 1.00 0.20 C ATOM 412 CG PHE C 30 2.398 6.617 4.807 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.165 7.147 5.835 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.826 7.486 3.891 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.350 8.512 5.951 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.011 8.852 4.002 1.00 0.54 C ATOM 417 CZ PHE C 30 2.701 9.374 5.020 1.00 0.62 C ATOM 0 H PHE C 30 4.161 5.142 2.782 1.00 0.15 H new ATOM 0 HA PHE C 30 3.957 4.254 5.601 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.617 4.918 3.800 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.638 4.778 5.547 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.623 6.484 6.554 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.229 7.092 3.082 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.975 8.918 6.733 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.591 9.507 3.254 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.767 10.446 5.137 1.00 0.62 H new ATOM 427 N HIS C 31 4.212 2.209 3.636 1.00 0.17 N ATOM 428 CA HIS C 31 4.040 0.931 2.943 1.00 0.20 C ATOM 429 C HIS C 31 3.172 -0.051 3.726 1.00 0.22 C ATOM 430 O HIS C 31 2.213 -0.594 3.187 1.00 0.25 O ATOM 431 CB HIS C 31 5.412 0.312 2.672 1.00 0.26 C ATOM 432 CG HIS C 31 5.399 -0.807 1.674 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.879 -0.703 0.404 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.886 -2.068 1.776 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.061 -1.880 -0.213 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.669 -2.743 0.577 1.00 0.37 N ATOM 0 H HIS C 31 5.184 2.504 3.726 1.00 0.17 H new ATOM 0 HA HIS C 31 3.523 1.134 2.005 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.085 1.092 2.317 1.00 0.26 H new ATOM 0 HB3 HIS C 31 5.822 -0.059 3.611 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.434 0.123 0.003 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.367 -2.484 2.649 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.750 -2.093 -1.225 1.00 0.38 H new ATOM 444 N GLU C 32 3.480 -0.241 5.000 1.00 0.27 N ATOM 445 CA GLU C 32 2.792 -1.241 5.810 1.00 0.33 C ATOM 446 C GLU C 32 1.320 -0.883 5.979 1.00 0.35 C ATOM 447 O GLU C 32 0.436 -1.717 5.779 1.00 0.41 O ATOM 448 CB GLU C 32 3.467 -1.360 7.173 1.00 0.42 C ATOM 449 CG GLU C 32 4.898 -1.861 7.092 1.00 0.90 C ATOM 450 CD GLU C 32 5.639 -1.708 8.399 1.00 1.72 C ATOM 451 OE1 GLU C 32 5.494 -2.590 9.274 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.374 -0.714 8.561 1.00 2.56 O ATOM 0 H GLU C 32 4.201 0.282 5.497 1.00 0.27 H new ATOM 0 HA GLU C 32 2.851 -2.201 5.298 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.457 -0.386 7.662 1.00 0.42 H new ATOM 0 HB3 GLU C 32 2.887 -2.037 7.800 1.00 0.42 H new ATOM 0 HG2 GLU C 32 4.896 -2.911 6.800 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.427 -1.314 6.312 1.00 0.90 H new ATOM 459 N ASP C 33 1.072 0.370 6.331 1.00 0.35 N ATOM 460 CA ASP C 33 -0.288 0.873 6.496 1.00 0.39 C ATOM 461 C ASP C 33 -1.037 0.881 5.167 1.00 0.38 C ATOM 462 O ASP C 33 -2.264 0.857 5.136 1.00 0.44 O ATOM 463 CB ASP C 33 -0.281 2.278 7.100 1.00 0.42 C ATOM 464 CG ASP C 33 0.091 2.284 8.569 1.00 0.88 C ATOM 465 OD1 ASP C 33 1.296 2.351 8.884 1.00 1.33 O ATOM 466 OD2 ASP C 33 -0.821 2.231 9.422 1.00 1.28 O ATOM 0 H ASP C 33 1.799 1.063 6.509 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.805 0.200 7.180 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.423 2.902 6.549 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -1.267 2.726 6.978 1.00 0.42 H new ATOM 471 N CYS C 34 -0.289 0.923 4.077 1.00 0.32 N ATOM 472 CA CYS C 34 -0.868 0.948 2.740 1.00 0.34 C ATOM 473 C CYS C 34 -1.307 -0.443 2.271 1.00 0.45 C ATOM 474 O CYS C 34 -1.904 -0.585 1.201 1.00 0.71 O ATOM 475 CB CYS C 34 0.131 1.554 1.756 1.00 0.37 C ATOM 476 SG CYS C 34 0.211 3.373 1.825 1.00 1.35 S ATOM 0 H CYS C 34 0.731 0.941 4.091 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.764 1.567 2.778 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.121 1.147 1.960 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.137 1.249 0.745 1.00 0.37 H new ATOM 481 N HIS C 35 -1.011 -1.466 3.067 1.00 0.36 N ATOM 482 CA HIS C 35 -1.430 -2.830 2.743 1.00 0.44 C ATOM 483 C HIS C 35 -2.597 -3.267 3.618 1.00 0.54 C ATOM 484 O HIS C 35 -3.064 -4.403 3.519 1.00 0.71 O ATOM 485 CB HIS C 35 -0.273 -3.823 2.909 1.00 0.37 C ATOM 486 CG HIS C 35 0.735 -3.774 1.802 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.694 -4.582 0.687 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.816 -2.975 1.645 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.736 -4.257 -0.091 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.450 -3.284 0.448 1.00 0.39 N ATOM 0 H HIS C 35 -0.486 -1.380 3.937 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.746 -2.827 1.700 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.231 -3.623 3.855 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.680 -4.832 2.972 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.004 -5.299 0.489 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.136 -2.215 2.342 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.963 -4.729 -1.036 1.00 0.38 H new ATOM 498 N ILE C 36 -3.073 -2.370 4.470 1.00 0.60 N ATOM 499 CA ILE C 36 -4.133 -2.711 5.407 1.00 0.78 C ATOM 500 C ILE C 36 -5.208 -1.628 5.452 1.00 0.98 C ATOM 501 O ILE C 36 -4.915 -0.440 5.313 1.00 1.18 O ATOM 502 CB ILE C 36 -3.589 -2.947 6.833 1.00 0.99 C ATOM 503 CG1 ILE C 36 -2.762 -1.749 7.298 1.00 1.04 C ATOM 504 CG2 ILE C 36 -2.763 -4.226 6.888 1.00 1.49 C ATOM 505 CD1 ILE C 36 -2.217 -1.894 8.700 1.00 1.31 C ATOM 0 H ILE C 36 -2.744 -1.406 4.532 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.575 -3.639 5.044 1.00 0.78 H new ATOM 0 HB ILE C 36 -4.437 -3.060 7.509 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -1.931 -1.603 6.608 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -3.379 -0.852 7.249 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -2.389 -4.374 7.901 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -3.386 -5.074 6.604 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -1.922 -4.146 6.199 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -1.641 -1.006 8.960 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -3.043 -2.009 9.401 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.573 -2.772 8.751 1.00 1.31 H new ATOM 517 N PRO C 37 -6.471 -2.028 5.640 1.00 1.05 N ATOM 518 CA PRO C 37 -6.858 -3.432 5.753 1.00 0.99 C ATOM 519 C PRO C 37 -6.979 -4.095 4.382 1.00 1.12 C ATOM 520 O PRO C 37 -7.349 -3.437 3.405 1.00 1.33 O ATOM 521 CB PRO C 37 -8.237 -3.379 6.436 1.00 1.21 C ATOM 522 CG PRO C 37 -8.522 -1.931 6.698 1.00 1.36 C ATOM 523 CD PRO C 37 -7.627 -1.146 5.780 1.00 1.37 C ATOM 0 HA PRO C 37 -6.121 -4.015 6.305 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -9.004 -3.817 5.797 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -8.233 -3.949 7.365 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -9.570 -1.701 6.507 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -8.325 -1.679 7.740 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -8.104 -0.946 4.821 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.353 -0.181 6.207 1.00 1.37 H new ATOM 531 N PRO C 38 -6.659 -5.398 4.282 1.00 1.25 N ATOM 532 CA PRO C 38 -6.829 -6.165 3.043 1.00 1.62 C ATOM 533 C PRO C 38 -8.300 -6.466 2.764 1.00 1.90 C ATOM 534 O PRO C 38 -8.698 -7.622 2.607 1.00 2.49 O ATOM 535 CB PRO C 38 -6.055 -7.470 3.298 1.00 1.84 C ATOM 536 CG PRO C 38 -5.315 -7.261 4.580 1.00 1.65 C ATOM 537 CD PRO C 38 -6.091 -6.229 5.351 1.00 1.28 C ATOM 0 HA PRO C 38 -6.467 -5.616 2.174 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -6.734 -8.319 3.373 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -5.367 -7.683 2.480 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -5.240 -8.192 5.142 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -4.297 -6.921 4.390 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.866 -6.682 5.969 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -5.449 -5.652 6.017 1.00 1.28 H new ATOM 545 N VAL C 39 -9.102 -5.414 2.715 1.00 1.84 N ATOM 546 CA VAL C 39 -10.530 -5.540 2.492 1.00 2.19 C ATOM 547 C VAL C 39 -10.857 -5.284 1.019 1.00 2.54 C ATOM 548 O VAL C 39 -10.602 -4.203 0.488 1.00 3.09 O ATOM 549 CB VAL C 39 -11.326 -4.580 3.421 1.00 2.81 C ATOM 550 CG1 VAL C 39 -10.892 -3.131 3.239 1.00 3.38 C ATOM 551 CG2 VAL C 39 -12.825 -4.725 3.208 1.00 3.37 C ATOM 0 H VAL C 39 -8.781 -4.453 2.829 1.00 1.84 H new ATOM 0 HA VAL C 39 -10.832 -6.558 2.739 1.00 2.19 H new ATOM 0 HB VAL C 39 -11.100 -4.866 4.448 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -11.471 -2.491 3.905 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -9.832 -3.036 3.475 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -11.062 -2.827 2.206 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -13.355 -4.041 3.871 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -13.070 -4.489 2.173 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -13.126 -5.749 3.427 1.00 3.37 H new ATOM 561 N GLU C 40 -11.415 -6.291 0.361 1.00 2.95 N ATOM 562 CA GLU C 40 -11.665 -6.227 -1.077 1.00 3.83 C ATOM 563 C GLU C 40 -12.977 -5.509 -1.392 1.00 4.07 C ATOM 564 O GLU C 40 -13.493 -5.602 -2.507 1.00 4.86 O ATOM 565 CB GLU C 40 -11.681 -7.637 -1.675 1.00 4.77 C ATOM 566 CG GLU C 40 -12.625 -8.588 -0.960 1.00 5.29 C ATOM 567 CD GLU C 40 -12.750 -9.923 -1.657 1.00 5.77 C ATOM 568 OE1 GLU C 40 -11.832 -10.760 -1.528 1.00 6.17 O ATOM 569 OE2 GLU C 40 -13.770 -10.145 -2.340 1.00 6.04 O ATOM 0 H GLU C 40 -11.705 -7.165 0.799 1.00 2.95 H new ATOM 0 HA GLU C 40 -10.855 -5.653 -1.527 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -11.967 -7.575 -2.725 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -10.672 -8.048 -1.644 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -12.271 -8.747 0.059 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -13.610 -8.128 -0.887 1.00 5.29 H new ATOM 576 N ALA C 41 -13.505 -4.783 -0.415 1.00 3.75 N ATOM 577 CA ALA C 41 -14.746 -4.036 -0.599 1.00 4.31 C ATOM 578 C ALA C 41 -14.533 -2.860 -1.546 1.00 3.91 C ATOM 579 O ALA C 41 -15.470 -2.383 -2.185 1.00 4.35 O ATOM 580 CB ALA C 41 -15.285 -3.552 0.739 1.00 5.04 C ATOM 0 H ALA C 41 -13.094 -4.694 0.514 1.00 3.75 H new ATOM 0 HA ALA C 41 -15.482 -4.705 -1.044 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -16.210 -2.998 0.580 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -15.482 -4.409 1.383 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -14.550 -2.902 1.214 1.00 5.04 H new ATOM 586 N GLU C 42 -13.292 -2.401 -1.628 1.00 3.45 N ATOM 587 CA GLU C 42 -12.928 -1.311 -2.525 1.00 3.39 C ATOM 588 C GLU C 42 -11.690 -1.692 -3.329 1.00 3.01 C ATOM 589 O GLU C 42 -10.773 -0.890 -3.500 1.00 3.48 O ATOM 590 CB GLU C 42 -12.670 -0.024 -1.736 1.00 3.87 C ATOM 591 CG GLU C 42 -13.882 0.472 -0.968 1.00 4.45 C ATOM 592 CD GLU C 42 -13.622 1.775 -0.248 1.00 4.95 C ATOM 593 OE1 GLU C 42 -13.808 2.846 -0.863 1.00 5.36 O ATOM 594 OE2 GLU C 42 -13.242 1.741 0.939 1.00 5.25 O ATOM 0 H GLU C 42 -12.514 -2.769 -1.080 1.00 3.45 H new ATOM 0 HA GLU C 42 -13.757 -1.133 -3.209 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -11.852 -0.195 -1.036 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -12.343 0.755 -2.425 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -14.716 0.603 -1.658 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -14.183 -0.285 -0.244 1.00 4.45 H new ATOM 601 N ARG C 43 -11.683 -2.924 -3.826 1.00 2.70 N ATOM 602 CA ARG C 43 -10.536 -3.463 -4.552 1.00 2.78 C ATOM 603 C ARG C 43 -10.396 -2.805 -5.922 1.00 2.37 C ATOM 604 O ARG C 43 -9.308 -2.758 -6.496 1.00 2.81 O ATOM 605 CB ARG C 43 -10.679 -4.981 -4.711 1.00 3.51 C ATOM 606 CG ARG C 43 -9.487 -5.640 -5.380 1.00 4.14 C ATOM 607 CD ARG C 43 -9.752 -7.108 -5.659 1.00 4.90 C ATOM 608 NE ARG C 43 -8.582 -7.774 -6.223 1.00 5.50 N ATOM 609 CZ ARG C 43 -8.620 -8.925 -6.891 1.00 6.34 C ATOM 610 NH1 ARG C 43 -9.775 -9.550 -7.086 1.00 6.70 N ATOM 611 NH2 ARG C 43 -7.494 -9.448 -7.359 1.00 7.08 N ATOM 0 H ARG C 43 -12.465 -3.573 -3.739 1.00 2.70 H new ATOM 0 HA ARG C 43 -9.637 -3.246 -3.976 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -10.825 -5.428 -3.728 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -11.575 -5.193 -5.294 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -9.261 -5.125 -6.314 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -8.609 -5.542 -4.742 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -10.043 -7.607 -4.734 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -10.591 -7.201 -6.349 1.00 4.90 H new ATOM 0 HE ARG C 43 -7.674 -7.327 -6.097 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -10.640 -9.149 -6.723 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -9.798 -10.432 -7.599 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -6.607 -8.969 -7.206 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -7.516 -10.330 -7.872 1.00 7.08 H new ATOM 625 N THR C 44 -11.497 -2.291 -6.440 1.00 2.06 N ATOM 626 CA THR C 44 -11.489 -1.669 -7.749 1.00 2.06 C ATOM 627 C THR C 44 -11.866 -0.190 -7.635 1.00 2.16 C ATOM 628 O THR C 44 -12.633 0.194 -6.748 1.00 2.44 O ATOM 629 CB THR C 44 -12.446 -2.403 -8.726 1.00 2.52 C ATOM 630 OG1 THR C 44 -12.279 -1.902 -10.056 1.00 2.71 O ATOM 631 CG2 THR C 44 -13.902 -2.245 -8.304 1.00 3.35 C ATOM 0 H THR C 44 -12.405 -2.292 -5.975 1.00 2.06 H new ATOM 0 HA THR C 44 -10.480 -1.744 -8.154 1.00 2.06 H new ATOM 0 HB THR C 44 -12.192 -3.463 -8.700 1.00 2.52 H new ATOM 0 HG1 THR C 44 -12.887 -2.374 -10.662 1.00 2.71 H new ATOM 0 HG21 THR C 44 -14.545 -2.771 -9.010 1.00 3.35 H new ATOM 0 HG22 THR C 44 -14.039 -2.663 -7.307 1.00 3.35 H new ATOM 0 HG23 THR C 44 -14.165 -1.187 -8.293 1.00 3.35 H new ATOM 639 N PRO C 45 -11.306 0.667 -8.506 1.00 2.33 N ATOM 640 CA PRO C 45 -10.327 0.255 -9.514 1.00 2.39 C ATOM 641 C PRO C 45 -8.909 0.157 -8.952 1.00 2.07 C ATOM 642 O PRO C 45 -8.052 -0.523 -9.519 1.00 2.57 O ATOM 643 CB PRO C 45 -10.421 1.370 -10.554 1.00 3.07 C ATOM 644 CG PRO C 45 -10.801 2.587 -9.773 1.00 3.27 C ATOM 645 CD PRO C 45 -11.618 2.107 -8.595 1.00 2.88 C ATOM 0 HA PRO C 45 -10.535 -0.740 -9.908 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -9.471 1.511 -11.070 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -11.166 1.139 -11.315 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -9.914 3.124 -9.436 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -11.377 3.278 -10.388 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -11.345 2.632 -7.680 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -12.683 2.275 -8.753 1.00 2.88 H new ATOM 653 N TRP C 46 -8.679 0.821 -7.826 1.00 1.46 N ATOM 654 CA TRP C 46 -7.360 0.868 -7.202 1.00 1.16 C ATOM 655 C TRP C 46 -7.459 1.526 -5.829 1.00 0.93 C ATOM 656 O TRP C 46 -7.367 0.843 -4.809 1.00 1.34 O ATOM 657 CB TRP C 46 -6.378 1.627 -8.110 1.00 1.27 C ATOM 658 CG TRP C 46 -5.069 1.964 -7.463 1.00 1.17 C ATOM 659 CD1 TRP C 46 -4.127 1.094 -6.998 1.00 1.48 C ATOM 660 CD2 TRP C 46 -4.555 3.278 -7.227 1.00 1.05 C ATOM 661 NE1 TRP C 46 -3.059 1.788 -6.485 1.00 1.60 N ATOM 662 CE2 TRP C 46 -3.300 3.132 -6.612 1.00 1.34 C ATOM 663 CE3 TRP C 46 -5.041 4.566 -7.477 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.523 4.227 -6.244 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.270 5.649 -7.111 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.024 5.475 -6.502 1.00 1.35 C ATOM 0 H TRP C 46 -9.397 1.340 -7.321 1.00 1.46 H new ATOM 0 HA TRP C 46 -6.985 -0.147 -7.068 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -6.186 1.026 -8.999 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -6.852 2.550 -8.445 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -4.209 0.018 -7.029 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -2.222 1.372 -6.076 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -6.002 4.709 -7.948 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.560 4.097 -5.772 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -4.635 6.648 -7.298 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -2.444 6.344 -6.229 1.00 1.35 H new ATOM 677 N ASN C 47 -7.664 2.845 -5.827 1.00 0.83 N ATOM 678 CA ASN C 47 -7.912 3.619 -4.604 1.00 0.68 C ATOM 679 C ASN C 47 -6.680 3.706 -3.696 1.00 0.56 C ATOM 680 O ASN C 47 -6.169 2.699 -3.210 1.00 0.75 O ATOM 681 CB ASN C 47 -9.093 3.029 -3.822 1.00 0.92 C ATOM 682 CG ASN C 47 -10.399 3.111 -4.588 1.00 1.64 C ATOM 683 OD1 ASN C 47 -10.637 4.056 -5.341 1.00 2.49 O ATOM 684 ND2 ASN C 47 -11.250 2.111 -4.417 1.00 2.18 N ATOM 0 H ASN C 47 -7.663 3.410 -6.676 1.00 0.83 H new ATOM 0 HA ASN C 47 -8.153 4.633 -4.923 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -8.881 1.987 -3.583 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -9.198 3.558 -2.875 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -12.138 2.106 -4.918 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -11.017 1.346 -3.784 1.00 2.18 H new ATOM 691 N CYS C 48 -6.209 4.927 -3.464 1.00 0.39 N ATOM 692 CA CYS C 48 -5.138 5.161 -2.506 1.00 0.28 C ATOM 693 C CYS C 48 -5.730 5.696 -1.209 1.00 0.25 C ATOM 694 O CYS C 48 -6.208 6.832 -1.152 1.00 0.27 O ATOM 695 CB CYS C 48 -4.107 6.141 -3.066 1.00 0.24 C ATOM 696 SG CYS C 48 -2.781 6.586 -1.913 1.00 0.19 S ATOM 0 H CYS C 48 -6.553 5.768 -3.927 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.628 4.218 -2.310 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.661 5.706 -3.961 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.621 7.051 -3.376 1.00 0.24 H new ATOM 701 N ILE C 49 -5.693 4.872 -0.172 1.00 0.27 N ATOM 702 CA ILE C 49 -6.344 5.203 1.092 1.00 0.34 C ATOM 703 C ILE C 49 -5.718 6.430 1.752 1.00 0.35 C ATOM 704 O ILE C 49 -6.415 7.223 2.382 1.00 0.46 O ATOM 705 CB ILE C 49 -6.328 4.013 2.082 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.897 3.506 2.316 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.228 2.889 1.578 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.812 2.354 3.292 1.00 0.47 C ATOM 0 H ILE C 49 -5.220 3.969 -0.179 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.381 5.433 0.846 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.716 4.362 3.039 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.471 3.195 1.362 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.285 4.329 2.685 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.206 2.060 2.285 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.250 3.256 1.482 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.873 2.546 0.606 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.771 2.050 3.407 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.207 2.666 4.259 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.396 1.514 2.915 1.00 0.47 H new ATOM 720 N PHE C 50 -4.412 6.600 1.592 1.00 0.30 N ATOM 721 CA PHE C 50 -3.729 7.743 2.184 1.00 0.37 C ATOM 722 C PHE C 50 -4.011 9.034 1.425 1.00 0.40 C ATOM 723 O PHE C 50 -4.037 10.106 2.023 1.00 0.57 O ATOM 724 CB PHE C 50 -2.225 7.494 2.305 1.00 0.39 C ATOM 725 CG PHE C 50 -1.860 6.831 3.605 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.892 5.451 3.734 1.00 0.60 C ATOM 727 CD2 PHE C 50 -1.509 7.596 4.709 1.00 0.73 C ATOM 728 CE1 PHE C 50 -1.575 4.849 4.936 1.00 0.78 C ATOM 729 CE2 PHE C 50 -1.194 6.997 5.912 1.00 0.91 C ATOM 730 CZ PHE C 50 -1.228 5.623 6.026 1.00 0.89 C ATOM 0 H PHE C 50 -3.810 5.969 1.063 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.131 7.865 3.190 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -1.894 6.869 1.475 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -1.694 8.442 2.221 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.167 4.841 2.886 1.00 0.60 H new ATOM 0 HD2 PHE C 50 -1.482 8.672 4.626 1.00 0.73 H new ATOM 0 HE1 PHE C 50 -1.598 3.773 5.024 1.00 0.78 H new ATOM 0 HE2 PHE C 50 -0.921 7.604 6.763 1.00 0.91 H new ATOM 0 HZ PHE C 50 -0.983 5.153 6.967 1.00 0.89 H new ATOM 740 N CYS C 51 -4.240 8.941 0.122 1.00 0.27 N ATOM 741 CA CYS C 51 -4.581 10.126 -0.661 1.00 0.31 C ATOM 742 C CYS C 51 -5.977 10.632 -0.309 1.00 0.46 C ATOM 743 O CYS C 51 -6.266 11.820 -0.452 1.00 0.57 O ATOM 744 CB CYS C 51 -4.467 9.860 -2.164 1.00 0.24 C ATOM 745 SG CYS C 51 -2.824 10.204 -2.836 1.00 0.29 S ATOM 0 H CYS C 51 -4.197 8.072 -0.411 1.00 0.27 H new ATOM 0 HA CYS C 51 -3.860 10.902 -0.405 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.720 8.818 -2.361 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.201 10.471 -2.690 1.00 0.24 H new ATOM 750 N ARG C 52 -6.830 9.730 0.172 1.00 0.53 N ATOM 751 CA ARG C 52 -8.175 10.096 0.611 1.00 0.75 C ATOM 752 C ARG C 52 -8.124 10.916 1.898 1.00 0.88 C ATOM 753 O ARG C 52 -9.125 11.491 2.325 1.00 1.08 O ATOM 754 CB ARG C 52 -9.028 8.845 0.826 1.00 0.91 C ATOM 755 CG ARG C 52 -9.369 8.108 -0.460 1.00 1.41 C ATOM 756 CD ARG C 52 -10.213 6.877 -0.185 1.00 1.99 C ATOM 757 NE ARG C 52 -10.786 6.321 -1.408 1.00 2.73 N ATOM 758 CZ ARG C 52 -11.616 5.280 -1.433 1.00 3.62 C ATOM 759 NH1 ARG C 52 -11.893 4.621 -0.315 1.00 3.97 N ATOM 760 NH2 ARG C 52 -12.147 4.882 -2.581 1.00 4.55 N ATOM 0 H ARG C 52 -6.613 8.738 0.268 1.00 0.53 H new ATOM 0 HA ARG C 52 -8.629 10.705 -0.171 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.499 8.166 1.494 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -9.953 9.129 1.328 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -9.906 8.776 -1.133 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -8.450 7.815 -0.968 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -9.601 6.120 0.305 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -11.015 7.135 0.506 1.00 1.99 H new ATOM 0 HE ARG C 52 -10.535 6.756 -2.296 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -11.470 4.912 0.566 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -12.529 3.824 -0.337 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -11.920 5.373 -3.446 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -12.783 4.085 -2.600 1.00 4.55 H new ATOM 774 N MET C 53 -6.954 10.953 2.515 1.00 0.86 N ATOM 775 CA MET C 53 -6.730 11.762 3.703 1.00 1.07 C ATOM 776 C MET C 53 -5.428 12.542 3.556 1.00 1.75 C ATOM 777 O MET C 53 -4.566 12.533 4.439 1.00 2.25 O ATOM 778 CB MET C 53 -6.713 10.890 4.969 1.00 1.66 C ATOM 779 CG MET C 53 -5.819 9.664 4.872 1.00 2.21 C ATOM 780 SD MET C 53 -5.858 8.666 6.374 1.00 3.38 S ATOM 781 CE MET C 53 -4.914 7.234 5.861 1.00 3.99 C ATOM 0 H MET C 53 -6.136 10.426 2.209 1.00 0.86 H new ATOM 0 HA MET C 53 -7.552 12.470 3.807 1.00 1.07 H new ATOM 0 HB2 MET C 53 -6.385 11.499 5.811 1.00 1.66 H new ATOM 0 HB3 MET C 53 -7.731 10.567 5.187 1.00 1.66 H new ATOM 0 HG2 MET C 53 -6.134 9.054 4.025 1.00 2.21 H new ATOM 0 HG3 MET C 53 -4.794 9.979 4.675 1.00 2.21 H new ATOM 0 HE1 MET C 53 -4.745 6.583 6.719 1.00 3.99 H new ATOM 0 HE2 MET C 53 -5.467 6.689 5.096 1.00 3.99 H new ATOM 0 HE3 MET C 53 -3.955 7.557 5.456 1.00 3.99 H new ATOM 791 N LYS C 54 -5.297 13.216 2.421 1.00 2.39 N ATOM 792 CA LYS C 54 -4.102 13.985 2.111 1.00 3.47 C ATOM 793 C LYS C 54 -4.414 15.008 1.028 1.00 4.06 C ATOM 794 O LYS C 54 -4.249 16.212 1.230 1.00 4.54 O ATOM 795 CB LYS C 54 -2.976 13.055 1.645 1.00 4.30 C ATOM 796 CG LYS C 54 -1.630 13.750 1.469 1.00 4.89 C ATOM 797 CD LYS C 54 -1.123 14.342 2.779 1.00 5.90 C ATOM 798 CE LYS C 54 -0.964 13.281 3.859 1.00 6.69 C ATOM 799 NZ LYS C 54 -0.480 13.860 5.139 1.00 7.40 N ATOM 0 H LYS C 54 -6.012 13.244 1.694 1.00 2.39 H new ATOM 0 HA LYS C 54 -3.774 14.505 3.011 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -2.864 12.247 2.367 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -3.264 12.599 0.698 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -0.900 13.037 1.086 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -1.724 14.541 0.725 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -0.165 14.833 2.609 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -1.817 15.109 3.123 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -1.920 12.785 4.024 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -0.264 12.518 3.518 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -0.385 13.105 5.848 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 0.445 14.311 4.988 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -1.160 14.570 5.478 1.00 7.40 H new ATOM 813 N GLU C 55 -4.888 14.518 -0.106 1.00 4.51 N ATOM 814 CA GLU C 55 -5.227 15.372 -1.231 1.00 5.50 C ATOM 815 C GLU C 55 -6.740 15.448 -1.388 1.00 6.29 C ATOM 816 O GLU C 55 -7.384 14.463 -1.749 1.00 6.66 O ATOM 817 CB GLU C 55 -4.589 14.846 -2.522 1.00 5.86 C ATOM 818 CG GLU C 55 -3.069 14.945 -2.546 1.00 6.37 C ATOM 819 CD GLU C 55 -2.574 16.370 -2.412 1.00 7.01 C ATOM 820 OE1 GLU C 55 -2.836 17.185 -3.322 1.00 7.46 O ATOM 821 OE2 GLU C 55 -1.906 16.684 -1.404 1.00 7.31 O ATOM 0 H GLU C 55 -5.047 13.524 -0.271 1.00 4.51 H new ATOM 0 HA GLU C 55 -4.837 16.371 -1.037 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -4.877 13.804 -2.659 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -4.993 15.403 -3.368 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -2.657 14.344 -1.735 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -2.696 14.521 -3.478 1.00 6.37 H new ATOM 828 N SER C 56 -7.305 16.609 -1.098 1.00 6.83 N ATOM 829 CA SER C 56 -8.745 16.791 -1.169 1.00 7.85 C ATOM 830 C SER C 56 -9.146 17.339 -2.536 1.00 8.84 C ATOM 831 O SER C 56 -9.338 16.533 -3.469 1.00 9.19 O ATOM 832 CB SER C 56 -9.210 17.730 -0.054 1.00 8.01 C ATOM 833 OG SER C 56 -8.774 17.264 1.217 1.00 8.31 O ATOM 834 OXT SER C 56 -9.263 18.574 -2.678 1.00 9.43 O ATOM 0 H SER C 56 -6.788 17.440 -0.811 1.00 6.83 H new ATOM 0 HA SER C 56 -9.229 15.824 -1.034 1.00 7.85 H new ATOM 0 HB2 SER C 56 -8.821 18.732 -0.231 1.00 8.01 H new ATOM 0 HB3 SER C 56 -10.297 17.804 -0.065 1.00 8.01 H new ATOM 0 HG SER C 56 -9.081 17.880 1.914 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.553 8.287 -2.849 1.00 0.21 ZN HETATM 842 ZN ZN C 102 4.254 -4.150 0.540 1.00 0.33 ZN