USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=8 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 -78:sc= 0.93 USER MOD Set 1.2: C 31 HIS : no HE2:sc= 0.617 K(o=-2.9,f=-11!) USER MOD Set 1.3: C 35 HIS : no HE2:sc= -4.41! C(o=-2.9!,f=-4!) USER MOD Single : C 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 3 MET CE :methyl 162:sc= -0.0901 (180deg=-0.572) USER MOD Single : C 5 MET CE :methyl -160:sc= -0.109 (180deg=-0.617) USER MOD Single : C 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 44 THR OG1 : rot 180:sc= -0.196 USER MOD Single : C 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 53 MET CE :methyl 180:sc= 0 (180deg=0) 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 25.698 9.415 6.925 1.00 9.72 N ATOM 2 CA GLY C 1 25.397 8.461 8.019 1.00 9.27 C ATOM 3 C GLY C 1 24.908 7.128 7.492 1.00 8.70 C ATOM 4 O GLY C 1 25.691 6.336 6.965 1.00 8.65 O ATOM 0 H1 GLY C 1 26.029 10.314 7.330 1.00 9.72 H new ATOM 0 H2 GLY C 1 26.438 9.018 6.312 1.00 9.72 H new ATOM 0 H3 GLY C 1 24.838 9.584 6.365 1.00 9.72 H new ATOM 0 HA2 GLY C 1 26.292 8.306 8.621 1.00 9.27 H new ATOM 0 HA3 GLY C 1 24.641 8.890 8.676 1.00 9.27 H new ATOM 10 N ALA C 2 23.613 6.882 7.619 1.00 8.53 N ATOM 11 CA ALA C 2 23.027 5.628 7.163 1.00 8.31 C ATOM 12 C ALA C 2 21.801 5.881 6.298 1.00 7.77 C ATOM 13 O ALA C 2 21.021 4.963 6.037 1.00 7.87 O ATOM 14 CB ALA C 2 22.663 4.752 8.353 1.00 9.32 C ATOM 0 H ALA C 2 22.947 7.533 8.034 1.00 8.53 H new ATOM 0 HA ALA C 2 23.768 5.108 6.556 1.00 8.31 H new ATOM 0 HB1 ALA C 2 22.226 3.819 7.998 1.00 9.32 H new ATOM 0 HB2 ALA C 2 23.560 4.535 8.933 1.00 9.32 H new ATOM 0 HB3 ALA C 2 21.942 5.274 8.982 1.00 9.32 H new ATOM 20 N MET C 3 21.646 7.136 5.863 1.00 7.49 N ATOM 21 CA MET C 3 20.510 7.572 5.042 1.00 7.30 C ATOM 22 C MET C 3 19.218 7.630 5.858 1.00 6.70 C ATOM 23 O MET C 3 18.567 8.672 5.928 1.00 6.89 O ATOM 24 CB MET C 3 20.326 6.671 3.814 1.00 7.75 C ATOM 25 CG MET C 3 19.161 7.084 2.926 1.00 7.94 C ATOM 26 SD MET C 3 19.334 8.760 2.282 1.00 9.10 S ATOM 27 CE MET C 3 20.847 8.604 1.337 1.00 9.26 C ATOM 0 H MET C 3 22.309 7.883 6.072 1.00 7.49 H new ATOM 0 HA MET C 3 20.737 8.580 4.694 1.00 7.30 H new ATOM 0 HB2 MET C 3 21.243 6.682 3.225 1.00 7.75 H new ATOM 0 HB3 MET C 3 20.173 5.644 4.146 1.00 7.75 H new ATOM 0 HG2 MET C 3 19.080 6.386 2.093 1.00 7.94 H new ATOM 0 HG3 MET C 3 18.234 7.012 3.494 1.00 7.94 H new ATOM 0 HE1 MET C 3 20.923 9.432 0.632 1.00 9.26 H new ATOM 0 HE2 MET C 3 21.702 8.623 2.013 1.00 9.26 H new ATOM 0 HE3 MET C 3 20.839 7.661 0.790 1.00 9.26 H new ATOM 37 N GLY C 4 18.855 6.515 6.467 1.00 6.28 N ATOM 38 CA GLY C 4 17.655 6.462 7.272 1.00 5.98 C ATOM 39 C GLY C 4 17.028 5.088 7.248 1.00 5.54 C ATOM 40 O GLY C 4 17.421 4.235 6.450 1.00 5.78 O ATOM 0 H GLY C 4 19.374 5.638 6.418 1.00 6.28 H new ATOM 0 HA2 GLY C 4 17.894 6.735 8.300 1.00 5.98 H new ATOM 0 HA3 GLY C 4 16.938 7.196 6.905 1.00 5.98 H new ATOM 44 N MET C 5 16.051 4.871 8.113 1.00 5.20 N ATOM 45 CA MET C 5 15.367 3.589 8.189 1.00 5.05 C ATOM 46 C MET C 5 14.197 3.566 7.208 1.00 4.43 C ATOM 47 O MET C 5 13.029 3.598 7.601 1.00 4.40 O ATOM 48 CB MET C 5 14.883 3.338 9.622 1.00 5.60 C ATOM 49 CG MET C 5 14.309 1.946 9.845 1.00 5.93 C ATOM 50 SD MET C 5 13.750 1.684 11.543 1.00 6.97 S ATOM 51 CE MET C 5 15.293 1.849 12.442 1.00 7.52 C ATOM 0 H MET C 5 15.712 5.569 8.775 1.00 5.20 H new ATOM 0 HA MET C 5 16.060 2.793 7.917 1.00 5.05 H new ATOM 0 HB2 MET C 5 15.716 3.491 10.308 1.00 5.60 H new ATOM 0 HB3 MET C 5 14.123 4.078 9.873 1.00 5.60 H new ATOM 0 HG2 MET C 5 13.473 1.789 9.164 1.00 5.93 H new ATOM 0 HG3 MET C 5 15.066 1.202 9.597 1.00 5.93 H new ATOM 0 HE1 MET C 5 15.197 1.377 13.420 1.00 7.52 H new ATOM 0 HE2 MET C 5 16.093 1.365 11.883 1.00 7.52 H new ATOM 0 HE3 MET C 5 15.528 2.906 12.570 1.00 7.52 H new ATOM 61 N ARG C 6 14.521 3.529 5.923 1.00 4.24 N ATOM 62 CA ARG C 6 13.513 3.571 4.872 1.00 3.84 C ATOM 63 C ARG C 6 13.648 2.371 3.941 1.00 3.44 C ATOM 64 O ARG C 6 13.755 2.520 2.724 1.00 3.62 O ATOM 65 CB ARG C 6 13.630 4.872 4.072 1.00 4.42 C ATOM 66 CG ARG C 6 13.316 6.127 4.875 1.00 4.83 C ATOM 67 CD ARG C 6 11.835 6.230 5.209 1.00 5.12 C ATOM 68 NE ARG C 6 11.536 7.409 6.019 1.00 5.50 N ATOM 69 CZ ARG C 6 10.306 7.873 6.232 1.00 6.05 C ATOM 70 NH1 ARG C 6 9.262 7.285 5.663 1.00 6.23 N ATOM 71 NH2 ARG C 6 10.122 8.930 7.010 1.00 6.70 N ATOM 0 H ARG C 6 15.480 3.470 5.581 1.00 4.24 H new ATOM 0 HA ARG C 6 12.531 3.533 5.344 1.00 3.84 H new ATOM 0 HB2 ARG C 6 14.642 4.952 3.675 1.00 4.42 H new ATOM 0 HB3 ARG C 6 12.955 4.822 3.217 1.00 4.42 H new ATOM 0 HG2 ARG C 6 13.897 6.123 5.797 1.00 4.83 H new ATOM 0 HG3 ARG C 6 13.623 7.007 4.309 1.00 4.83 H new ATOM 0 HD2 ARG C 6 11.257 6.269 4.286 1.00 5.12 H new ATOM 0 HD3 ARG C 6 11.521 5.334 5.744 1.00 5.12 H new ATOM 0 HE ARG C 6 12.317 7.907 6.447 1.00 5.50 H new ATOM 0 HH11 ARG C 6 9.400 6.474 5.060 1.00 6.23 H new ATOM 0 HH12 ARG C 6 8.322 7.644 5.829 1.00 6.23 H new ATOM 0 HH21 ARG C 6 10.922 9.388 7.446 1.00 6.70 H new ATOM 0 HH22 ARG C 6 9.180 9.285 7.173 1.00 6.70 H new ATOM 85 N ASN C 7 13.654 1.184 4.525 1.00 3.12 N ATOM 86 CA ASN C 7 13.684 -0.054 3.754 1.00 2.89 C ATOM 87 C ASN C 7 12.475 -0.903 4.106 1.00 2.41 C ATOM 88 O ASN C 7 12.580 -1.903 4.821 1.00 2.30 O ATOM 89 CB ASN C 7 14.974 -0.843 4.004 1.00 3.14 C ATOM 90 CG ASN C 7 16.211 -0.146 3.462 1.00 3.69 C ATOM 91 OD1 ASN C 7 16.588 -0.340 2.306 1.00 3.92 O ATOM 92 ND2 ASN C 7 16.859 0.660 4.292 1.00 4.47 N ATOM 0 H ASN C 7 13.638 1.049 5.536 1.00 3.12 H new ATOM 0 HA ASN C 7 13.655 0.204 2.695 1.00 2.89 H new ATOM 0 HB2 ASN C 7 15.094 -1.003 5.076 1.00 3.14 H new ATOM 0 HB3 ASN C 7 14.887 -1.827 3.543 1.00 3.14 H new ATOM 0 HD21 ASN C 7 17.701 1.144 3.979 1.00 4.47 H new ATOM 0 HD22 ASN C 7 16.516 0.796 5.243 1.00 4.47 H new ATOM 99 N LEU C 8 11.325 -0.493 3.603 1.00 2.43 N ATOM 100 CA LEU C 8 10.067 -1.161 3.896 1.00 2.22 C ATOM 101 C LEU C 8 9.839 -2.321 2.935 1.00 2.05 C ATOM 102 O LEU C 8 8.907 -2.312 2.132 1.00 2.28 O ATOM 103 CB LEU C 8 8.913 -0.162 3.806 1.00 2.67 C ATOM 104 CG LEU C 8 9.051 1.071 4.705 1.00 3.12 C ATOM 105 CD1 LEU C 8 7.937 2.067 4.430 1.00 3.73 C ATOM 106 CD2 LEU C 8 9.050 0.667 6.170 1.00 3.28 C ATOM 0 H LEU C 8 11.235 0.310 2.981 1.00 2.43 H new ATOM 0 HA LEU C 8 10.112 -1.560 4.909 1.00 2.22 H new ATOM 0 HB2 LEU C 8 8.820 0.170 2.772 1.00 2.67 H new ATOM 0 HB3 LEU C 8 7.986 -0.677 4.061 1.00 2.67 H new ATOM 0 HG LEU C 8 10.003 1.551 4.478 1.00 3.12 H new ATOM 0 HD11 LEU C 8 8.056 2.934 5.080 1.00 3.73 H new ATOM 0 HD12 LEU C 8 7.982 2.385 3.388 1.00 3.73 H new ATOM 0 HD13 LEU C 8 6.973 1.597 4.624 1.00 3.73 H new ATOM 0 HD21 LEU C 8 9.149 1.556 6.793 1.00 3.28 H new ATOM 0 HD22 LEU C 8 8.115 0.160 6.407 1.00 3.28 H new ATOM 0 HD23 LEU C 8 9.886 -0.006 6.363 1.00 3.28 H new ATOM 118 N ASP C 9 10.705 -3.316 3.015 1.00 1.84 N ATOM 119 CA ASP C 9 10.599 -4.494 2.168 1.00 2.00 C ATOM 120 C ASP C 9 10.252 -5.713 3.014 1.00 1.50 C ATOM 121 O ASP C 9 10.150 -6.834 2.522 1.00 1.80 O ATOM 122 CB ASP C 9 11.911 -4.714 1.415 1.00 2.47 C ATOM 123 CG ASP C 9 11.844 -5.862 0.430 1.00 3.10 C ATOM 124 OD1 ASP C 9 11.208 -5.705 -0.634 1.00 3.75 O ATOM 125 OD2 ASP C 9 12.442 -6.925 0.708 1.00 3.42 O ATOM 0 H ASP C 9 11.494 -3.332 3.661 1.00 1.84 H new ATOM 0 HA ASP C 9 9.803 -4.342 1.439 1.00 2.00 H new ATOM 0 HB2 ASP C 9 12.175 -3.801 0.882 1.00 2.47 H new ATOM 0 HB3 ASP C 9 12.708 -4.905 2.134 1.00 2.47 H new ATOM 130 N GLU C 10 10.044 -5.475 4.303 1.00 0.94 N ATOM 131 CA GLU C 10 9.691 -6.537 5.235 1.00 0.79 C ATOM 132 C GLU C 10 8.198 -6.834 5.149 1.00 0.64 C ATOM 133 O GLU C 10 7.642 -7.589 5.951 1.00 0.77 O ATOM 134 CB GLU C 10 10.078 -6.141 6.658 1.00 1.08 C ATOM 135 CG GLU C 10 11.541 -5.752 6.790 1.00 1.88 C ATOM 136 CD GLU C 10 11.953 -5.487 8.221 1.00 2.35 C ATOM 137 OE1 GLU C 10 11.617 -4.411 8.755 1.00 2.58 O ATOM 138 OE2 GLU C 10 12.624 -6.352 8.819 1.00 2.92 O ATOM 0 H GLU C 10 10.114 -4.550 4.728 1.00 0.94 H new ATOM 0 HA GLU C 10 10.241 -7.439 4.967 1.00 0.79 H new ATOM 0 HB2 GLU C 10 9.455 -5.306 6.979 1.00 1.08 H new ATOM 0 HB3 GLU C 10 9.867 -6.972 7.331 1.00 1.08 H new ATOM 0 HG2 GLU C 10 12.162 -6.549 6.380 1.00 1.88 H new ATOM 0 HG3 GLU C 10 11.730 -4.861 6.192 1.00 1.88 H new ATOM 145 N CYS C 11 7.566 -6.200 4.178 1.00 0.58 N ATOM 146 CA CYS C 11 6.162 -6.393 3.878 1.00 0.44 C ATOM 147 C CYS C 11 5.874 -7.831 3.469 1.00 0.37 C ATOM 148 O CYS C 11 6.134 -8.235 2.333 1.00 0.37 O ATOM 149 CB CYS C 11 5.777 -5.442 2.753 1.00 0.42 C ATOM 150 SG CYS C 11 4.067 -5.551 2.185 1.00 0.31 S ATOM 0 H CYS C 11 8.024 -5.525 3.566 1.00 0.58 H new ATOM 0 HA CYS C 11 5.574 -6.185 4.772 1.00 0.44 H new ATOM 0 HB2 CYS C 11 5.966 -4.421 3.085 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.435 -5.628 1.904 1.00 0.42 H new ATOM 155 N GLU C 12 5.332 -8.593 4.405 1.00 0.38 N ATOM 156 CA GLU C 12 4.946 -9.968 4.151 1.00 0.38 C ATOM 157 C GLU C 12 3.860 -10.027 3.090 1.00 0.32 C ATOM 158 O GLU C 12 3.812 -10.954 2.288 1.00 0.36 O ATOM 159 CB GLU C 12 4.440 -10.615 5.436 1.00 0.46 C ATOM 160 CG GLU C 12 4.005 -12.059 5.261 1.00 1.30 C ATOM 161 CD GLU C 12 3.372 -12.620 6.509 1.00 1.87 C ATOM 162 OE1 GLU C 12 2.145 -12.460 6.680 1.00 2.70 O ATOM 163 OE2 GLU C 12 4.099 -13.211 7.333 1.00 2.11 O ATOM 0 H GLU C 12 5.149 -8.276 5.357 1.00 0.38 H new ATOM 0 HA GLU C 12 5.821 -10.511 3.793 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.227 -10.570 6.189 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.600 -10.035 5.818 1.00 0.46 H new ATOM 0 HG2 GLU C 12 3.297 -12.125 4.435 1.00 1.30 H new ATOM 0 HG3 GLU C 12 4.869 -12.666 4.990 1.00 1.30 H new ATOM 170 N VAL C 13 3.009 -9.013 3.072 1.00 0.28 N ATOM 171 CA VAL C 13 1.862 -8.997 2.182 1.00 0.28 C ATOM 172 C VAL C 13 2.290 -9.005 0.719 1.00 0.22 C ATOM 173 O VAL C 13 1.759 -9.772 -0.076 1.00 0.22 O ATOM 174 CB VAL C 13 0.956 -7.785 2.464 1.00 0.35 C ATOM 175 CG1 VAL C 13 -0.196 -7.729 1.478 1.00 0.83 C ATOM 176 CG2 VAL C 13 0.432 -7.842 3.887 1.00 0.90 C ATOM 0 H VAL C 13 3.093 -8.188 3.666 1.00 0.28 H new ATOM 0 HA VAL C 13 1.293 -9.907 2.375 1.00 0.28 H new ATOM 0 HB VAL C 13 1.549 -6.879 2.344 1.00 0.35 H new ATOM 0 HG11 VAL C 13 -0.822 -6.864 1.698 1.00 0.83 H new ATOM 0 HG12 VAL C 13 0.196 -7.645 0.465 1.00 0.83 H new ATOM 0 HG13 VAL C 13 -0.791 -8.638 1.562 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -0.207 -6.979 4.074 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.143 -8.757 4.026 1.00 0.90 H new ATOM 0 HG23 VAL C 13 1.270 -7.830 4.584 1.00 0.90 H new ATOM 186 N CYS C 14 3.262 -8.174 0.367 1.00 0.22 N ATOM 187 CA CYS C 14 3.763 -8.145 -1.005 1.00 0.23 C ATOM 188 C CYS C 14 4.413 -9.473 -1.379 1.00 0.21 C ATOM 189 O CYS C 14 4.382 -9.890 -2.534 1.00 0.27 O ATOM 190 CB CYS C 14 4.747 -6.996 -1.209 1.00 0.31 C ATOM 191 SG CYS C 14 3.953 -5.407 -1.544 1.00 0.42 S ATOM 0 H CYS C 14 3.716 -7.518 1.002 1.00 0.22 H new ATOM 0 HA CYS C 14 2.909 -7.983 -1.662 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.369 -6.900 -0.319 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.411 -7.242 -2.038 1.00 0.31 H new ATOM 196 N ARG C 15 4.976 -10.145 -0.389 1.00 0.21 N ATOM 197 CA ARG C 15 5.574 -11.456 -0.607 1.00 0.27 C ATOM 198 C ARG C 15 4.474 -12.491 -0.806 1.00 0.27 C ATOM 199 O ARG C 15 4.596 -13.413 -1.611 1.00 0.36 O ATOM 200 CB ARG C 15 6.449 -11.842 0.583 1.00 0.36 C ATOM 201 CG ARG C 15 7.575 -10.861 0.855 1.00 1.07 C ATOM 202 CD ARG C 15 8.317 -11.216 2.133 1.00 1.04 C ATOM 203 NE ARG C 15 9.385 -10.262 2.440 1.00 1.79 N ATOM 204 CZ ARG C 15 9.995 -10.184 3.621 1.00 2.20 C ATOM 205 NH1 ARG C 15 9.657 -11.008 4.605 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.947 -9.280 3.818 1.00 3.06 N ATOM 0 H ARG C 15 5.033 -9.808 0.572 1.00 0.21 H new ATOM 0 HA ARG C 15 6.199 -11.420 -1.499 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.824 -11.920 1.472 1.00 0.36 H new ATOM 0 HB3 ARG C 15 6.874 -12.830 0.405 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.271 -10.860 0.016 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.170 -9.852 0.935 1.00 1.07 H new ATOM 0 HD2 ARG C 15 7.611 -11.247 2.963 1.00 1.04 H new ATOM 0 HD3 ARG C 15 8.742 -12.215 2.038 1.00 1.04 H new ATOM 0 HE ARG C 15 9.679 -9.619 1.705 1.00 1.79 H new ATOM 0 HH11 ARG C 15 8.927 -11.705 4.458 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.127 -10.944 5.508 1.00 2.17 H new ATOM 0 HH21 ARG C 15 11.211 -8.645 3.065 1.00 3.06 H new ATOM 0 HH22 ARG C 15 11.414 -9.220 4.723 1.00 3.06 H new ATOM 220 N ASP C 16 3.393 -12.308 -0.063 1.00 0.25 N ATOM 221 CA ASP C 16 2.212 -13.157 -0.168 1.00 0.35 C ATOM 222 C ASP C 16 1.432 -12.861 -1.454 1.00 0.40 C ATOM 223 O ASP C 16 0.477 -13.557 -1.793 1.00 0.55 O ATOM 224 CB ASP C 16 1.323 -12.940 1.063 1.00 0.39 C ATOM 225 CG ASP C 16 0.171 -13.919 1.154 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.401 -15.074 1.574 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.974 -13.534 0.836 1.00 1.87 O ATOM 0 H ASP C 16 3.308 -11.566 0.631 1.00 0.25 H new ATOM 0 HA ASP C 16 2.529 -14.199 -0.208 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.933 -13.024 1.962 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.926 -11.925 1.041 1.00 0.39 H new ATOM 232 N GLY C 17 1.857 -11.830 -2.172 1.00 0.33 N ATOM 233 CA GLY C 17 1.201 -11.463 -3.415 1.00 0.42 C ATOM 234 C GLY C 17 -0.020 -10.594 -3.184 1.00 0.37 C ATOM 235 O GLY C 17 -0.927 -10.544 -4.015 1.00 0.46 O ATOM 0 H GLY C 17 2.647 -11.238 -1.916 1.00 0.33 H new ATOM 0 HA2 GLY C 17 1.907 -10.932 -4.053 1.00 0.42 H new ATOM 0 HA3 GLY C 17 0.906 -12.367 -3.949 1.00 0.42 H new ATOM 239 N GLY C 18 -0.045 -9.932 -2.038 1.00 0.27 N ATOM 240 CA GLY C 18 -1.144 -9.053 -1.695 1.00 0.30 C ATOM 241 C GLY C 18 -1.183 -7.794 -2.537 1.00 0.33 C ATOM 242 O GLY C 18 -0.193 -7.427 -3.167 1.00 0.41 O ATOM 0 H GLY C 18 0.687 -9.989 -1.330 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -2.084 -9.592 -1.815 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.066 -8.777 -0.643 1.00 0.30 H new ATOM 246 N GLU C 19 -2.326 -7.128 -2.526 1.00 0.44 N ATOM 247 CA GLU C 19 -2.534 -5.928 -3.323 1.00 0.55 C ATOM 248 C GLU C 19 -1.981 -4.699 -2.605 1.00 0.42 C ATOM 249 O GLU C 19 -1.819 -4.704 -1.382 1.00 0.45 O ATOM 250 CB GLU C 19 -4.027 -5.757 -3.605 1.00 0.83 C ATOM 251 CG GLU C 19 -4.635 -6.928 -4.363 1.00 1.15 C ATOM 252 CD GLU C 19 -6.146 -6.853 -4.452 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.822 -7.342 -3.521 1.00 2.16 O ATOM 254 OE2 GLU C 19 -6.666 -6.328 -5.459 1.00 1.93 O ATOM 0 H GLU C 19 -3.134 -7.402 -1.967 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.000 -6.033 -4.267 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.556 -5.631 -2.660 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.179 -4.843 -4.180 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.218 -6.958 -5.370 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.351 -7.859 -3.872 1.00 1.15 H new ATOM 261 N LEU C 20 -1.683 -3.659 -3.370 1.00 0.40 N ATOM 262 CA LEU C 20 -1.146 -2.422 -2.821 1.00 0.34 C ATOM 263 C LEU C 20 -2.047 -1.259 -3.227 1.00 0.31 C ATOM 264 O LEU C 20 -2.310 -1.063 -4.411 1.00 0.38 O ATOM 265 CB LEU C 20 0.285 -2.211 -3.342 1.00 0.40 C ATOM 266 CG LEU C 20 1.173 -1.253 -2.533 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.623 -1.402 -2.962 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.744 0.197 -2.711 1.00 0.59 C ATOM 0 H LEU C 20 -1.806 -3.648 -4.383 1.00 0.40 H new ATOM 0 HA LEU C 20 -1.115 -2.477 -1.733 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.780 -3.181 -3.384 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.225 -1.839 -4.365 1.00 0.40 H new ATOM 0 HG LEU C 20 1.065 -1.515 -1.481 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.246 -0.719 -2.384 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.950 -2.427 -2.788 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.715 -1.167 -4.022 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.396 0.844 -2.124 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.814 0.471 -3.764 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.286 0.316 -2.373 1.00 0.59 H new ATOM 280 N PHE C 21 -2.519 -0.490 -2.252 1.00 0.31 N ATOM 281 CA PHE C 21 -3.461 0.591 -2.531 1.00 0.32 C ATOM 282 C PHE C 21 -2.881 1.946 -2.129 1.00 0.29 C ATOM 283 O PHE C 21 -3.451 2.661 -1.302 1.00 0.35 O ATOM 284 CB PHE C 21 -4.785 0.340 -1.797 1.00 0.41 C ATOM 285 CG PHE C 21 -5.417 -0.985 -2.135 1.00 0.50 C ATOM 286 CD1 PHE C 21 -6.029 -1.185 -3.365 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.386 -2.035 -1.229 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.600 -2.403 -3.679 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.955 -3.255 -1.541 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.561 -3.438 -2.767 1.00 0.75 C ATOM 0 H PHE C 21 -2.268 -0.592 -1.269 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.647 0.610 -3.605 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.610 0.387 -0.722 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.484 1.140 -2.041 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.059 -0.380 -4.084 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.912 -1.897 -0.269 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.077 -2.545 -4.638 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.925 -4.064 -0.826 1.00 0.74 H new ATOM 0 HZ PHE C 21 -7.005 -4.391 -3.013 1.00 0.75 H new ATOM 300 N CYS C 22 -1.747 2.294 -2.724 1.00 0.23 N ATOM 301 CA CYS C 22 -1.079 3.560 -2.441 1.00 0.23 C ATOM 302 C CYS C 22 -0.258 4.029 -3.634 1.00 0.20 C ATOM 303 O CYS C 22 0.243 3.215 -4.412 1.00 0.25 O ATOM 304 CB CYS C 22 -0.163 3.423 -1.221 1.00 0.33 C ATOM 305 SG CYS C 22 -0.983 3.748 0.371 1.00 0.77 S ATOM 0 H CYS C 22 -1.267 1.713 -3.411 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.853 4.299 -2.235 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.252 2.415 -1.204 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.675 4.111 -1.332 1.00 0.33 H new ATOM 310 N CYS C 23 -0.137 5.350 -3.775 1.00 0.20 N ATOM 311 CA CYS C 23 0.719 5.947 -4.796 1.00 0.21 C ATOM 312 C CYS C 23 2.175 5.609 -4.496 1.00 0.22 C ATOM 313 O CYS C 23 2.483 5.216 -3.372 1.00 0.24 O ATOM 314 CB CYS C 23 0.550 7.472 -4.811 1.00 0.22 C ATOM 315 SG CYS C 23 -1.152 8.035 -4.604 1.00 0.24 S ATOM 0 H CYS C 23 -0.625 6.028 -3.190 1.00 0.20 H new ATOM 0 HA CYS C 23 0.435 5.548 -5.770 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.161 7.901 -4.017 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.936 7.859 -5.754 1.00 0.22 H new ATOM 320 N ASP C 24 3.067 5.771 -5.466 1.00 0.25 N ATOM 321 CA ASP C 24 4.485 5.483 -5.243 1.00 0.29 C ATOM 322 C ASP C 24 5.009 6.263 -4.041 1.00 0.26 C ATOM 323 O ASP C 24 5.610 5.692 -3.132 1.00 0.28 O ATOM 324 CB ASP C 24 5.312 5.824 -6.483 1.00 0.37 C ATOM 325 CG ASP C 24 6.801 5.659 -6.250 1.00 1.26 C ATOM 326 OD1 ASP C 24 7.313 4.529 -6.398 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.471 6.662 -5.930 1.00 2.23 O ATOM 0 H ASP C 24 2.841 6.096 -6.406 1.00 0.25 H new ATOM 0 HA ASP C 24 4.582 4.416 -5.042 1.00 0.29 H new ATOM 0 HB2 ASP C 24 5.003 5.183 -7.309 1.00 0.37 H new ATOM 0 HB3 ASP C 24 5.106 6.852 -6.782 1.00 0.37 H new ATOM 332 N THR C 25 4.731 7.561 -4.025 1.00 0.25 N ATOM 333 CA THR C 25 5.139 8.424 -2.926 1.00 0.26 C ATOM 334 C THR C 25 4.562 7.933 -1.596 1.00 0.20 C ATOM 335 O THR C 25 5.268 7.852 -0.591 1.00 0.23 O ATOM 336 CB THR C 25 4.687 9.871 -3.180 1.00 0.32 C ATOM 337 OG1 THR C 25 5.125 10.288 -4.481 1.00 0.75 O ATOM 338 CG2 THR C 25 5.248 10.810 -2.125 1.00 0.74 C ATOM 0 H THR C 25 4.221 8.041 -4.767 1.00 0.25 H new ATOM 0 HA THR C 25 6.227 8.392 -2.867 1.00 0.26 H new ATOM 0 HB THR C 25 3.599 9.908 -3.127 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.835 11.210 -4.644 1.00 0.75 H new ATOM 0 HG21 THR C 25 4.913 11.827 -2.328 1.00 0.74 H new ATOM 0 HG22 THR C 25 4.897 10.502 -1.140 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.337 10.775 -2.149 1.00 0.74 H new ATOM 346 N CYS C 26 3.284 7.580 -1.614 1.00 0.16 N ATOM 347 CA CYS C 26 2.595 7.112 -0.418 1.00 0.16 C ATOM 348 C CYS C 26 3.135 5.752 0.032 1.00 0.16 C ATOM 349 O CYS C 26 3.223 5.470 1.226 1.00 0.21 O ATOM 350 CB CYS C 26 1.088 7.050 -0.692 1.00 0.17 C ATOM 351 SG CYS C 26 0.396 8.650 -1.178 1.00 0.20 S ATOM 0 H CYS C 26 2.700 7.609 -2.449 1.00 0.16 H new ATOM 0 HA CYS C 26 2.777 7.813 0.396 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.897 6.322 -1.480 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.575 6.694 0.202 1.00 0.17 H new ATOM 356 N SER C 27 3.525 4.930 -0.932 1.00 0.16 N ATOM 357 CA SER C 27 4.074 3.611 -0.651 1.00 0.21 C ATOM 358 C SER C 27 5.489 3.728 -0.079 1.00 0.22 C ATOM 359 O SER C 27 5.879 2.969 0.800 1.00 0.29 O ATOM 360 CB SER C 27 4.085 2.776 -1.934 1.00 0.26 C ATOM 361 OG SER C 27 4.481 1.437 -1.686 1.00 1.03 O ATOM 0 H SER C 27 3.470 5.157 -1.925 1.00 0.16 H new ATOM 0 HA SER C 27 3.447 3.117 0.092 1.00 0.21 H new ATOM 0 HB2 SER C 27 3.091 2.784 -2.382 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.764 3.228 -2.657 1.00 0.26 H new ATOM 0 HG SER C 27 5.455 1.397 -1.585 1.00 1.03 H new ATOM 367 N ARG C 28 6.247 4.701 -0.572 1.00 0.20 N ATOM 368 CA ARG C 28 7.621 4.914 -0.123 1.00 0.25 C ATOM 369 C ARG C 28 7.684 5.217 1.369 1.00 0.23 C ATOM 370 O ARG C 28 8.671 4.911 2.040 1.00 0.31 O ATOM 371 CB ARG C 28 8.256 6.068 -0.896 1.00 0.33 C ATOM 372 CG ARG C 28 8.577 5.740 -2.342 1.00 0.42 C ATOM 373 CD ARG C 28 9.100 6.960 -3.079 1.00 0.57 C ATOM 374 NE ARG C 28 10.348 7.461 -2.502 1.00 1.30 N ATOM 375 CZ ARG C 28 10.993 8.538 -2.950 1.00 1.57 C ATOM 376 NH1 ARG C 28 10.496 9.244 -3.960 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.126 8.919 -2.375 1.00 2.57 N ATOM 0 H ARG C 28 5.933 5.358 -1.286 1.00 0.20 H new ATOM 0 HA ARG C 28 8.172 3.992 -0.312 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.582 6.924 -0.870 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.173 6.369 -0.390 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.319 4.943 -2.381 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.682 5.367 -2.840 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.262 6.708 -4.127 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.348 7.748 -3.053 1.00 0.57 H new ATOM 0 HE ARG C 28 10.748 6.957 -1.711 1.00 1.30 H new ATOM 0 HH11 ARG C 28 9.618 8.962 -4.396 1.00 1.41 H new ATOM 0 HH12 ARG C 28 10.993 10.068 -4.300 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.503 8.388 -1.590 1.00 2.57 H new ATOM 0 HH22 ARG C 28 12.620 9.743 -2.718 1.00 2.57 H new ATOM 391 N VAL C 29 6.621 5.806 1.886 1.00 0.20 N ATOM 392 CA VAL C 29 6.610 6.254 3.267 1.00 0.25 C ATOM 393 C VAL C 29 5.745 5.374 4.167 1.00 0.22 C ATOM 394 O VAL C 29 6.145 5.057 5.286 1.00 0.31 O ATOM 395 CB VAL C 29 6.173 7.730 3.392 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.256 8.645 2.850 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.862 7.988 2.666 1.00 0.89 C ATOM 0 H VAL C 29 5.758 5.985 1.373 1.00 0.20 H new ATOM 0 HA VAL C 29 7.641 6.167 3.611 1.00 0.25 H new ATOM 0 HB VAL C 29 6.018 7.942 4.450 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.936 9.683 2.944 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.175 8.496 3.417 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.436 8.414 1.800 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.586 9.037 2.776 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.979 7.752 1.608 1.00 0.89 H new ATOM 0 HG23 VAL C 29 4.080 7.360 3.093 1.00 0.89 H new ATOM 407 N PHE C 30 4.574 4.962 3.695 1.00 0.15 N ATOM 408 CA PHE C 30 3.656 4.206 4.543 1.00 0.17 C ATOM 409 C PHE C 30 3.321 2.847 3.937 1.00 0.17 C ATOM 410 O PHE C 30 2.211 2.353 4.109 1.00 0.25 O ATOM 411 CB PHE C 30 2.353 4.984 4.775 1.00 0.20 C ATOM 412 CG PHE C 30 2.537 6.411 5.223 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.348 6.724 6.305 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.890 7.445 4.558 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.510 8.035 6.711 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.050 8.756 4.963 1.00 0.54 C ATOM 417 CZ PHE C 30 2.861 9.050 6.040 1.00 0.62 C ATOM 0 H PHE C 30 4.240 5.134 2.747 1.00 0.15 H new ATOM 0 HA PHE C 30 4.163 4.052 5.496 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.775 4.980 3.851 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.761 4.457 5.523 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.858 5.934 6.836 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.254 7.221 3.714 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.145 8.265 7.554 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.541 9.550 4.437 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.987 10.075 6.357 1.00 0.62 H new ATOM 427 N HIS C 31 4.291 2.241 3.257 1.00 0.17 N ATOM 428 CA HIS C 31 4.092 0.958 2.570 1.00 0.20 C ATOM 429 C HIS C 31 3.415 -0.074 3.468 1.00 0.22 C ATOM 430 O HIS C 31 2.417 -0.669 3.086 1.00 0.25 O ATOM 431 CB HIS C 31 5.440 0.413 2.090 1.00 0.26 C ATOM 432 CG HIS C 31 5.351 -0.819 1.234 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.973 -0.813 -0.091 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.648 -2.108 1.532 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.051 -2.074 -0.545 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.458 -2.902 0.400 1.00 0.37 N ATOM 0 H HIS C 31 5.234 2.619 3.164 1.00 0.17 H new ATOM 0 HA HIS C 31 3.436 1.140 1.719 1.00 0.20 H new ATOM 0 HB2 HIS C 31 5.952 1.193 1.527 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.057 0.190 2.960 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.685 0.003 -0.630 1.00 0.34 H new ATOM 0 HD2 HIS C 31 5.980 -2.465 2.496 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.811 -2.373 -1.555 1.00 0.38 H new ATOM 444 N GLU C 32 3.936 -0.239 4.673 1.00 0.27 N ATOM 445 CA GLU C 32 3.449 -1.262 5.591 1.00 0.33 C ATOM 446 C GLU C 32 1.982 -1.035 5.937 1.00 0.35 C ATOM 447 O GLU C 32 1.189 -1.973 6.013 1.00 0.41 O ATOM 448 CB GLU C 32 4.295 -1.251 6.864 1.00 0.42 C ATOM 449 CG GLU C 32 5.758 -1.586 6.621 1.00 0.90 C ATOM 450 CD GLU C 32 5.962 -3.028 6.207 1.00 1.72 C ATOM 451 OE1 GLU C 32 5.695 -3.358 5.037 1.00 2.56 O ATOM 452 OE2 GLU C 32 6.383 -3.839 7.058 1.00 2.15 O ATOM 0 H GLU C 32 4.701 0.325 5.042 1.00 0.27 H new ATOM 0 HA GLU C 32 3.534 -2.233 5.104 1.00 0.33 H new ATOM 0 HB2 GLU C 32 4.228 -0.267 7.327 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.879 -1.966 7.574 1.00 0.42 H new ATOM 0 HG2 GLU C 32 6.154 -0.930 5.846 1.00 0.90 H new ATOM 0 HG3 GLU C 32 6.328 -1.388 7.529 1.00 0.90 H new ATOM 459 N ASP C 33 1.633 0.225 6.123 1.00 0.35 N ATOM 460 CA ASP C 33 0.282 0.608 6.503 1.00 0.39 C ATOM 461 C ASP C 33 -0.644 0.590 5.289 1.00 0.38 C ATOM 462 O ASP C 33 -1.858 0.424 5.416 1.00 0.44 O ATOM 463 CB ASP C 33 0.306 2.000 7.129 1.00 0.42 C ATOM 464 CG ASP C 33 -0.878 2.253 8.037 1.00 0.88 C ATOM 465 OD1 ASP C 33 -1.974 2.570 7.535 1.00 1.28 O ATOM 466 OD2 ASP C 33 -0.711 2.144 9.269 1.00 1.33 O ATOM 0 H ASP C 33 2.275 1.011 6.016 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.099 -0.109 7.230 1.00 0.39 H new ATOM 0 HB2 ASP C 33 1.228 2.122 7.698 1.00 0.42 H new ATOM 0 HB3 ASP C 33 0.318 2.750 6.338 1.00 0.42 H new ATOM 471 N CYS C 34 -0.052 0.743 4.112 1.00 0.32 N ATOM 472 CA CYS C 34 -0.794 0.784 2.855 1.00 0.34 C ATOM 473 C CYS C 34 -1.379 -0.578 2.488 1.00 0.45 C ATOM 474 O CYS C 34 -2.118 -0.703 1.510 1.00 0.71 O ATOM 475 CB CYS C 34 0.111 1.287 1.729 1.00 0.37 C ATOM 476 SG CYS C 34 0.366 3.089 1.734 1.00 1.35 S ATOM 0 H CYS C 34 0.957 0.842 4.000 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.628 1.472 2.990 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.080 0.793 1.807 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.320 0.994 0.772 1.00 0.37 H new ATOM 481 N HIS C 35 -1.043 -1.597 3.265 1.00 0.36 N ATOM 482 CA HIS C 35 -1.574 -2.932 3.034 1.00 0.44 C ATOM 483 C HIS C 35 -2.534 -3.329 4.148 1.00 0.54 C ATOM 484 O HIS C 35 -2.902 -4.494 4.273 1.00 0.71 O ATOM 485 CB HIS C 35 -0.442 -3.958 2.949 1.00 0.37 C ATOM 486 CG HIS C 35 0.494 -3.753 1.798 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.385 -4.397 0.586 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.597 -2.975 1.707 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.415 -4.009 -0.178 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.182 -3.140 0.459 1.00 0.39 N ATOM 0 H HIS C 35 -0.407 -1.525 4.059 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.113 -2.916 2.087 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.130 -3.928 3.876 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.876 -4.955 2.875 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.349 -5.053 0.318 1.00 0.36 H new ATOM 0 HD2 HIS C 35 1.966 -2.325 2.486 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.595 -4.360 -1.183 1.00 0.38 H new ATOM 498 N ILE C 36 -2.928 -2.363 4.962 1.00 0.60 N ATOM 499 CA ILE C 36 -3.802 -2.632 6.092 1.00 0.78 C ATOM 500 C ILE C 36 -4.993 -1.676 6.088 1.00 0.98 C ATOM 501 O ILE C 36 -4.812 -0.459 6.039 1.00 1.18 O ATOM 502 CB ILE C 36 -3.033 -2.501 7.428 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.843 -3.466 7.450 1.00 1.04 C ATOM 504 CG2 ILE C 36 -3.956 -2.768 8.610 1.00 1.49 C ATOM 505 CD1 ILE C 36 -0.981 -3.346 8.687 1.00 1.31 C ATOM 0 H ILE C 36 -2.656 -1.385 4.861 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.166 -3.655 5.997 1.00 0.78 H new ATOM 0 HB ILE C 36 -2.659 -1.481 7.512 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.215 -4.488 7.376 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.226 -3.287 6.570 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -3.395 -2.671 9.539 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -4.774 -2.048 8.603 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -4.361 -3.777 8.535 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.160 -4.061 8.629 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -0.578 -2.335 8.753 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.583 -3.555 9.571 1.00 1.31 H new ATOM 517 N PRO C 37 -6.229 -2.205 6.136 1.00 1.05 N ATOM 518 CA PRO C 37 -6.487 -3.648 6.202 1.00 0.99 C ATOM 519 C PRO C 37 -6.377 -4.324 4.834 1.00 1.12 C ATOM 520 O PRO C 37 -6.793 -3.765 3.821 1.00 1.33 O ATOM 521 CB PRO C 37 -7.928 -3.709 6.715 1.00 1.21 C ATOM 522 CG PRO C 37 -8.566 -2.469 6.189 1.00 1.36 C ATOM 523 CD PRO C 37 -7.480 -1.423 6.136 1.00 1.37 C ATOM 0 HA PRO C 37 -5.765 -4.170 6.830 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.440 -4.602 6.355 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -7.960 -3.740 7.804 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -8.990 -2.640 5.199 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -9.383 -2.148 6.835 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.564 -0.805 5.242 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.531 -0.752 6.993 1.00 1.37 H new ATOM 531 N PRO C 38 -5.821 -5.545 4.787 1.00 1.25 N ATOM 532 CA PRO C 38 -5.664 -6.292 3.544 1.00 1.62 C ATOM 533 C PRO C 38 -6.909 -7.100 3.196 1.00 1.90 C ATOM 534 O PRO C 38 -6.825 -8.164 2.583 1.00 2.49 O ATOM 535 CB PRO C 38 -4.490 -7.217 3.850 1.00 1.84 C ATOM 536 CG PRO C 38 -4.582 -7.480 5.320 1.00 1.65 C ATOM 537 CD PRO C 38 -5.291 -6.293 5.943 1.00 1.28 C ATOM 0 HA PRO C 38 -5.503 -5.641 2.685 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -4.556 -8.142 3.278 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -3.540 -6.749 3.591 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -5.132 -8.401 5.513 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -3.589 -7.605 5.752 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.090 -6.612 6.612 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.606 -5.684 6.532 1.00 1.28 H new ATOM 545 N VAL C 39 -8.062 -6.580 3.583 1.00 1.84 N ATOM 546 CA VAL C 39 -9.318 -7.284 3.396 1.00 2.19 C ATOM 547 C VAL C 39 -10.405 -6.340 2.874 1.00 2.54 C ATOM 548 O VAL C 39 -10.733 -5.337 3.512 1.00 3.09 O ATOM 549 CB VAL C 39 -9.777 -7.969 4.710 1.00 2.81 C ATOM 550 CG1 VAL C 39 -9.812 -6.977 5.863 1.00 3.38 C ATOM 551 CG2 VAL C 39 -11.133 -8.637 4.535 1.00 3.37 C ATOM 0 H VAL C 39 -8.153 -5.668 4.031 1.00 1.84 H new ATOM 0 HA VAL C 39 -9.153 -8.060 2.649 1.00 2.19 H new ATOM 0 HB VAL C 39 -9.047 -8.742 4.951 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -10.137 -7.485 6.771 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -8.816 -6.562 6.017 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -10.508 -6.172 5.629 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -11.430 -9.109 5.472 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -11.874 -7.888 4.255 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -11.068 -9.393 3.752 1.00 3.37 H new ATOM 561 N GLU C 40 -10.925 -6.664 1.687 1.00 2.95 N ATOM 562 CA GLU C 40 -12.010 -5.909 1.053 1.00 3.83 C ATOM 563 C GLU C 40 -11.684 -4.419 0.970 1.00 4.07 C ATOM 564 O GLU C 40 -12.505 -3.569 1.323 1.00 4.86 O ATOM 565 CB GLU C 40 -13.330 -6.121 1.807 1.00 4.77 C ATOM 566 CG GLU C 40 -13.755 -7.578 1.896 1.00 5.29 C ATOM 567 CD GLU C 40 -13.749 -8.270 0.551 1.00 5.77 C ATOM 568 OE1 GLU C 40 -14.618 -7.961 -0.288 1.00 6.04 O ATOM 569 OE2 GLU C 40 -12.874 -9.134 0.327 1.00 6.17 O ATOM 0 H GLU C 40 -10.604 -7.460 1.136 1.00 2.95 H new ATOM 0 HA GLU C 40 -12.119 -6.286 0.036 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -13.231 -5.718 2.815 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -14.117 -5.552 1.312 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -13.086 -8.107 2.575 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -14.755 -7.635 2.325 1.00 5.29 H new ATOM 576 N ALA C 41 -10.485 -4.105 0.507 1.00 3.75 N ATOM 577 CA ALA C 41 -10.060 -2.721 0.386 1.00 4.31 C ATOM 578 C ALA C 41 -10.072 -2.282 -1.072 1.00 3.91 C ATOM 579 O ALA C 41 -9.380 -2.864 -1.903 1.00 4.35 O ATOM 580 CB ALA C 41 -8.673 -2.535 0.984 1.00 5.04 C ATOM 0 H ALA C 41 -9.790 -4.789 0.209 1.00 3.75 H new ATOM 0 HA ALA C 41 -10.762 -2.098 0.939 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -8.371 -1.492 0.885 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -8.692 -2.808 2.039 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -7.961 -3.171 0.457 1.00 5.04 H new ATOM 586 N GLU C 42 -10.884 -1.270 -1.369 1.00 3.45 N ATOM 587 CA GLU C 42 -10.958 -0.676 -2.703 1.00 3.39 C ATOM 588 C GLU C 42 -11.348 -1.711 -3.763 1.00 3.01 C ATOM 589 O GLU C 42 -12.473 -2.216 -3.755 1.00 3.48 O ATOM 590 CB GLU C 42 -9.627 -0.004 -3.070 1.00 3.87 C ATOM 591 CG GLU C 42 -9.187 1.060 -2.080 1.00 4.45 C ATOM 592 CD GLU C 42 -10.278 2.068 -1.782 1.00 4.95 C ATOM 593 OE1 GLU C 42 -10.959 2.513 -2.730 1.00 5.36 O ATOM 594 OE2 GLU C 42 -10.473 2.400 -0.596 1.00 5.25 O ATOM 0 H GLU C 42 -11.511 -0.837 -0.690 1.00 3.45 H new ATOM 0 HA GLU C 42 -11.739 0.084 -2.681 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -8.852 -0.767 -3.138 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -9.718 0.447 -4.058 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -8.877 0.581 -1.151 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -8.315 1.581 -2.476 1.00 4.45 H new ATOM 601 N ARG C 43 -10.414 -2.005 -4.674 1.00 2.70 N ATOM 602 CA ARG C 43 -10.600 -3.018 -5.722 1.00 2.78 C ATOM 603 C ARG C 43 -11.651 -2.618 -6.761 1.00 2.37 C ATOM 604 O ARG C 43 -12.019 -3.430 -7.607 1.00 2.81 O ATOM 605 CB ARG C 43 -10.985 -4.375 -5.122 1.00 3.51 C ATOM 606 CG ARG C 43 -9.905 -5.020 -4.272 1.00 4.14 C ATOM 607 CD ARG C 43 -10.409 -6.318 -3.671 1.00 4.90 C ATOM 608 NE ARG C 43 -9.399 -6.996 -2.864 1.00 5.50 N ATOM 609 CZ ARG C 43 -9.691 -7.818 -1.859 1.00 6.34 C ATOM 610 NH1 ARG C 43 -10.960 -8.053 -1.542 1.00 6.70 N ATOM 611 NH2 ARG C 43 -8.719 -8.408 -1.178 1.00 7.08 N ATOM 0 H ARG C 43 -9.504 -1.546 -4.706 1.00 2.70 H new ATOM 0 HA ARG C 43 -9.637 -3.096 -6.228 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -11.880 -4.247 -4.513 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -11.245 -5.055 -5.933 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -9.021 -5.213 -4.880 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -9.603 -4.338 -3.478 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -11.283 -6.112 -3.053 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -10.734 -6.982 -4.472 1.00 4.90 H new ATOM 0 HE ARG C 43 -8.416 -6.831 -3.082 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -11.709 -7.604 -2.069 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -11.185 -8.683 -0.772 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -7.745 -8.232 -1.424 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -8.945 -9.038 -0.408 1.00 7.08 H new ATOM 625 N THR C 44 -12.145 -1.388 -6.710 1.00 2.06 N ATOM 626 CA THR C 44 -13.152 -0.951 -7.674 1.00 2.06 C ATOM 627 C THR C 44 -13.114 0.566 -7.892 1.00 2.16 C ATOM 628 O THR C 44 -13.869 1.308 -7.262 1.00 2.44 O ATOM 629 CB THR C 44 -14.576 -1.367 -7.226 1.00 2.52 C ATOM 630 OG1 THR C 44 -14.606 -2.769 -6.925 1.00 2.71 O ATOM 631 CG2 THR C 44 -15.603 -1.071 -8.312 1.00 3.35 C ATOM 0 H THR C 44 -11.872 -0.684 -6.024 1.00 2.06 H new ATOM 0 HA THR C 44 -12.913 -1.444 -8.616 1.00 2.06 H new ATOM 0 HB THR C 44 -14.827 -0.789 -6.337 1.00 2.52 H new ATOM 0 HG1 THR C 44 -15.509 -3.023 -6.641 1.00 2.71 H new ATOM 0 HG21 THR C 44 -16.593 -1.373 -7.969 1.00 3.35 H new ATOM 0 HG22 THR C 44 -15.605 -0.003 -8.529 1.00 3.35 H new ATOM 0 HG23 THR C 44 -15.347 -1.625 -9.215 1.00 3.35 H new ATOM 639 N PRO C 45 -12.230 1.060 -8.780 1.00 2.33 N ATOM 640 CA PRO C 45 -11.214 0.260 -9.469 1.00 2.39 C ATOM 641 C PRO C 45 -9.940 0.119 -8.638 1.00 2.07 C ATOM 642 O PRO C 45 -9.503 -0.991 -8.326 1.00 2.57 O ATOM 643 CB PRO C 45 -10.926 1.072 -10.747 1.00 3.07 C ATOM 644 CG PRO C 45 -11.816 2.280 -10.682 1.00 3.27 C ATOM 645 CD PRO C 45 -12.190 2.446 -9.236 1.00 2.88 C ATOM 0 HA PRO C 45 -11.554 -0.758 -9.661 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -9.877 1.363 -10.796 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -11.135 0.482 -11.639 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -11.300 3.165 -11.055 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -12.703 2.144 -11.301 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -11.455 3.036 -8.688 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -13.152 2.944 -9.117 1.00 2.88 H new ATOM 653 N TRP C 46 -9.357 1.251 -8.280 1.00 1.46 N ATOM 654 CA TRP C 46 -8.165 1.284 -7.449 1.00 1.16 C ATOM 655 C TRP C 46 -8.007 2.672 -6.844 1.00 0.93 C ATOM 656 O TRP C 46 -8.038 3.676 -7.556 1.00 1.34 O ATOM 657 CB TRP C 46 -6.920 0.925 -8.269 1.00 1.27 C ATOM 658 CG TRP C 46 -5.666 0.852 -7.451 1.00 1.17 C ATOM 659 CD1 TRP C 46 -5.188 -0.237 -6.783 1.00 1.48 C ATOM 660 CD2 TRP C 46 -4.729 1.912 -7.213 1.00 1.05 C ATOM 661 NE1 TRP C 46 -4.014 0.079 -6.147 1.00 1.60 N ATOM 662 CE2 TRP C 46 -3.711 1.392 -6.396 1.00 1.34 C ATOM 663 CE3 TRP C 46 -4.653 3.250 -7.613 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.630 2.160 -5.973 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -3.581 4.011 -7.192 1.00 1.14 C ATOM 666 CH2 TRP C 46 -2.583 3.464 -6.379 1.00 1.35 C ATOM 0 H TRP C 46 -9.696 2.172 -8.557 1.00 1.46 H new ATOM 0 HA TRP C 46 -8.272 0.548 -6.652 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -7.082 -0.035 -8.758 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -6.788 1.666 -9.057 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -5.664 -1.206 -6.758 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -3.457 -0.560 -5.580 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -5.420 3.680 -8.240 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.857 1.741 -5.347 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -3.512 5.045 -7.495 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -1.757 4.086 -6.065 1.00 1.35 H new ATOM 677 N ASN C 47 -7.848 2.730 -5.534 1.00 0.83 N ATOM 678 CA ASN C 47 -7.696 4.000 -4.850 1.00 0.68 C ATOM 679 C ASN C 47 -6.630 3.896 -3.777 1.00 0.56 C ATOM 680 O ASN C 47 -6.423 2.834 -3.191 1.00 0.75 O ATOM 681 CB ASN C 47 -9.021 4.454 -4.222 1.00 0.92 C ATOM 682 CG ASN C 47 -10.040 4.905 -5.252 1.00 1.64 C ATOM 683 OD1 ASN C 47 -10.073 6.070 -5.642 1.00 2.49 O ATOM 684 ND2 ASN C 47 -10.891 3.988 -5.689 1.00 2.18 N ATOM 0 H ASN C 47 -7.821 1.913 -4.924 1.00 0.83 H new ATOM 0 HA ASN C 47 -7.393 4.742 -5.589 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.440 3.634 -3.639 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -8.827 5.272 -3.528 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -11.605 4.239 -6.373 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -10.832 3.031 -5.342 1.00 2.18 H new ATOM 691 N CYS C 48 -5.951 5.001 -3.538 1.00 0.39 N ATOM 692 CA CYS C 48 -4.942 5.081 -2.503 1.00 0.28 C ATOM 693 C CYS C 48 -5.612 5.408 -1.178 1.00 0.25 C ATOM 694 O CYS C 48 -6.121 6.510 -0.991 1.00 0.27 O ATOM 695 CB CYS C 48 -3.923 6.154 -2.882 1.00 0.24 C ATOM 696 SG CYS C 48 -2.710 6.570 -1.606 1.00 0.19 S ATOM 0 H CYS C 48 -6.084 5.869 -4.057 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.422 4.128 -2.402 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.388 5.822 -3.772 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.462 7.061 -3.154 1.00 0.24 H new ATOM 701 N ILE C 49 -5.610 4.443 -0.264 1.00 0.27 N ATOM 702 CA ILE C 49 -6.347 4.571 0.991 1.00 0.34 C ATOM 703 C ILE C 49 -5.886 5.769 1.813 1.00 0.35 C ATOM 704 O ILE C 49 -6.675 6.356 2.550 1.00 0.46 O ATOM 705 CB ILE C 49 -6.284 3.281 1.846 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.838 2.801 2.035 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.141 2.188 1.217 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.731 1.473 2.756 1.00 0.47 C ATOM 0 H ILE C 49 -5.106 3.562 -0.368 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.386 4.736 0.706 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.682 3.512 2.834 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.362 2.714 1.058 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.284 3.555 2.594 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.088 1.287 1.828 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.176 2.526 1.158 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.773 1.969 0.215 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.681 1.196 2.854 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.178 1.560 3.747 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.257 0.707 2.187 1.00 0.47 H new ATOM 720 N PHE C 50 -4.623 6.153 1.673 1.00 0.30 N ATOM 721 CA PHE C 50 -4.130 7.340 2.356 1.00 0.37 C ATOM 722 C PHE C 50 -4.641 8.606 1.683 1.00 0.40 C ATOM 723 O PHE C 50 -5.108 9.519 2.353 1.00 0.57 O ATOM 724 CB PHE C 50 -2.602 7.347 2.437 1.00 0.39 C ATOM 725 CG PHE C 50 -2.085 6.601 3.635 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.898 5.229 3.592 1.00 0.60 C ATOM 727 CD2 PHE C 50 -1.809 7.275 4.816 1.00 0.73 C ATOM 728 CE1 PHE C 50 -1.442 4.545 4.702 1.00 0.78 C ATOM 729 CE2 PHE C 50 -1.357 6.595 5.929 1.00 0.91 C ATOM 730 CZ PHE C 50 -1.173 5.230 5.874 1.00 0.89 C ATOM 0 H PHE C 50 -3.931 5.668 1.102 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.515 7.315 3.375 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.191 6.902 1.531 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.248 8.377 2.474 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.111 4.689 2.681 1.00 0.60 H new ATOM 0 HD2 PHE C 50 -1.950 8.345 4.865 1.00 0.73 H new ATOM 0 HE1 PHE C 50 -1.295 3.476 4.655 1.00 0.78 H new ATOM 0 HE2 PHE C 50 -1.148 7.132 6.842 1.00 0.91 H new ATOM 0 HZ PHE C 50 -0.820 4.696 6.744 1.00 0.89 H new ATOM 740 N CYS C 51 -4.586 8.651 0.358 1.00 0.27 N ATOM 741 CA CYS C 51 -5.074 9.814 -0.372 1.00 0.31 C ATOM 742 C CYS C 51 -6.596 9.927 -0.267 1.00 0.46 C ATOM 743 O CYS C 51 -7.146 11.029 -0.290 1.00 0.57 O ATOM 744 CB CYS C 51 -4.630 9.766 -1.838 1.00 0.24 C ATOM 745 SG CYS C 51 -2.907 10.261 -2.093 1.00 0.29 S ATOM 0 H CYS C 51 -4.213 7.904 -0.228 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.638 10.703 0.083 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.768 8.753 -2.217 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.277 10.417 -2.426 1.00 0.24 H new ATOM 750 N ARG C 52 -7.268 8.787 -0.132 1.00 0.53 N ATOM 751 CA ARG C 52 -8.715 8.764 0.044 1.00 0.75 C ATOM 752 C ARG C 52 -9.103 9.353 1.398 1.00 0.88 C ATOM 753 O ARG C 52 -10.114 10.040 1.522 1.00 1.08 O ATOM 754 CB ARG C 52 -9.249 7.331 -0.077 1.00 0.91 C ATOM 755 CG ARG C 52 -10.741 7.208 0.212 1.00 1.41 C ATOM 756 CD ARG C 52 -11.224 5.766 0.135 1.00 1.99 C ATOM 757 NE ARG C 52 -12.617 5.645 0.574 1.00 2.73 N ATOM 758 CZ ARG C 52 -13.323 4.511 0.559 1.00 3.62 C ATOM 759 NH1 ARG C 52 -12.787 3.378 0.127 1.00 3.97 N ATOM 760 NH2 ARG C 52 -14.579 4.510 0.982 1.00 4.55 N ATOM 0 H ARG C 52 -6.831 7.865 -0.141 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.161 9.373 -0.742 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -9.051 6.962 -1.084 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -8.700 6.688 0.611 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -10.951 7.608 1.204 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -11.299 7.815 -0.501 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -11.131 5.404 -0.889 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -10.589 5.134 0.756 1.00 1.99 H new ATOM 0 HE ARG C 52 -13.081 6.487 0.915 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -11.821 3.363 -0.201 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -13.340 2.521 0.122 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -15.005 5.374 1.318 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -15.120 3.645 0.971 1.00 4.55 H new ATOM 774 N MET C 53 -8.284 9.102 2.408 1.00 0.86 N ATOM 775 CA MET C 53 -8.607 9.527 3.765 1.00 1.07 C ATOM 776 C MET C 53 -7.844 10.786 4.149 1.00 1.75 C ATOM 777 O MET C 53 -7.638 11.052 5.333 1.00 2.25 O ATOM 778 CB MET C 53 -8.317 8.405 4.769 1.00 1.66 C ATOM 779 CG MET C 53 -9.124 7.144 4.512 1.00 2.21 C ATOM 780 SD MET C 53 -10.902 7.449 4.478 1.00 3.38 S ATOM 781 CE MET C 53 -11.514 5.804 4.124 1.00 3.99 C ATOM 0 H MET C 53 -7.396 8.609 2.317 1.00 0.86 H new ATOM 0 HA MET C 53 -9.672 9.756 3.792 1.00 1.07 H new ATOM 0 HB2 MET C 53 -7.255 8.162 4.734 1.00 1.66 H new ATOM 0 HB3 MET C 53 -8.529 8.764 5.776 1.00 1.66 H new ATOM 0 HG2 MET C 53 -8.816 6.708 3.562 1.00 2.21 H new ATOM 0 HG3 MET C 53 -8.900 6.410 5.286 1.00 2.21 H new ATOM 0 HE1 MET C 53 -12.603 5.824 4.071 1.00 3.99 H new ATOM 0 HE2 MET C 53 -11.110 5.463 3.171 1.00 3.99 H new ATOM 0 HE3 MET C 53 -11.202 5.122 4.915 1.00 3.99 H new ATOM 791 N LYS C 54 -7.432 11.555 3.141 1.00 2.39 N ATOM 792 CA LYS C 54 -6.749 12.831 3.358 1.00 3.47 C ATOM 793 C LYS C 54 -5.451 12.638 4.138 1.00 4.06 C ATOM 794 O LYS C 54 -4.888 11.546 4.160 1.00 4.54 O ATOM 795 CB LYS C 54 -7.668 13.802 4.107 1.00 4.30 C ATOM 796 CG LYS C 54 -8.941 14.145 3.353 1.00 4.89 C ATOM 797 CD LYS C 54 -9.836 15.071 4.161 1.00 5.90 C ATOM 798 CE LYS C 54 -10.353 14.399 5.426 1.00 6.69 C ATOM 799 NZ LYS C 54 -11.232 15.303 6.209 1.00 7.40 N ATOM 0 H LYS C 54 -7.561 11.314 2.158 1.00 2.39 H new ATOM 0 HA LYS C 54 -6.501 13.249 2.382 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -7.933 13.367 5.070 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -7.120 14.721 4.313 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -8.687 14.619 2.405 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -9.483 13.229 3.116 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -9.281 15.970 4.428 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -10.679 15.388 3.547 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -10.904 13.497 5.160 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -9.510 14.087 6.043 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -11.564 14.811 7.063 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -10.699 16.152 6.485 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -12.049 15.580 5.629 1.00 7.40 H new ATOM 813 N GLU C 55 -4.975 13.714 4.758 1.00 4.51 N ATOM 814 CA GLU C 55 -3.774 13.671 5.586 1.00 5.50 C ATOM 815 C GLU C 55 -2.564 13.215 4.777 1.00 6.29 C ATOM 816 O GLU C 55 -1.745 12.424 5.247 1.00 6.66 O ATOM 817 CB GLU C 55 -3.980 12.750 6.794 1.00 5.86 C ATOM 818 CG GLU C 55 -5.084 13.205 7.734 1.00 6.37 C ATOM 819 CD GLU C 55 -4.890 14.628 8.210 1.00 7.01 C ATOM 820 OE1 GLU C 55 -3.920 14.884 8.955 1.00 7.31 O ATOM 821 OE2 GLU C 55 -5.708 15.500 7.845 1.00 7.46 O ATOM 0 H GLU C 55 -5.408 14.636 4.701 1.00 4.51 H new ATOM 0 HA GLU C 55 -3.583 14.682 5.946 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -4.210 11.746 6.438 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -3.046 12.684 7.352 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -6.045 13.123 7.227 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -5.120 12.539 8.596 1.00 6.37 H new ATOM 828 N SER C 56 -2.452 13.726 3.565 1.00 6.83 N ATOM 829 CA SER C 56 -1.348 13.380 2.694 1.00 7.85 C ATOM 830 C SER C 56 -0.871 14.628 1.961 1.00 8.84 C ATOM 831 O SER C 56 0.177 15.185 2.359 1.00 9.19 O ATOM 832 CB SER C 56 -1.766 12.282 1.705 1.00 8.01 C ATOM 833 OG SER C 56 -0.649 11.768 0.994 1.00 8.31 O ATOM 834 OXT SER C 56 -1.558 15.070 1.014 1.00 9.43 O ATOM 0 H SER C 56 -3.117 14.386 3.161 1.00 6.83 H new ATOM 0 HA SER C 56 -0.525 12.989 3.291 1.00 7.85 H new ATOM 0 HB2 SER C 56 -2.258 11.473 2.245 1.00 8.01 H new ATOM 0 HB3 SER C 56 -2.494 12.684 1.000 1.00 8.01 H new ATOM 0 HG SER C 56 -0.948 11.070 0.374 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.568 8.407 -2.368 1.00 0.21 ZN HETATM 842 ZN ZN C 102 3.896 -4.155 0.376 1.00 0.33 ZN