USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=10 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 Single : B 1 GLY N :NH3+ 138:sc= 0.0234 (180deg=0) USER MOD Single : B 3 MET CE :methyl 143:sc= -0.128 (180deg=-0.619) USER MOD Single : B 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 7 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 SER OG : rot 72:sc= -0.97! USER MOD Single : B 31 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1.4) USER MOD Single : B 35 HIS : no HE2:sc= -4.27! C(o=-4.3!,f=-4.1!) USER MOD Single : B 44 THR OG1 : rot 48:sc= 0.434 USER MOD Single : B 47 ASN :FLIP amide:sc= -0.793 F(o=-2.6!,f=-0.79) USER MOD Single : B 53 MET CE :methyl -163:sc= -0.119 (180deg=-0.536) USER MOD Single : B 54 LYS NZ :NH3+ 133:sc= 1.2 (180deg=0.218) USER MOD Single : B 56 SER OG : rot 50:sc= 0.289 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY B 1 13.915 -3.595 13.045 1.00 8.90 N ATOM 2 CA GLY B 1 13.243 -3.106 11.816 1.00 8.68 C ATOM 3 C GLY B 1 13.861 -3.682 10.558 1.00 8.26 C ATOM 4 O GLY B 1 15.071 -3.913 10.512 1.00 8.36 O ATOM 0 H1 GLY B 1 14.034 -2.807 13.713 1.00 8.90 H new ATOM 0 H2 GLY B 1 13.335 -4.338 13.486 1.00 8.90 H new ATOM 0 H3 GLY B 1 14.848 -3.984 12.799 1.00 8.90 H new ATOM 0 HA2 GLY B 1 12.186 -3.369 11.853 1.00 8.68 H new ATOM 0 HA3 GLY B 1 13.300 -2.018 11.781 1.00 8.68 H new ATOM 10 N ALA B 2 13.023 -3.918 9.547 1.00 8.09 N ATOM 11 CA ALA B 2 13.460 -4.444 8.254 1.00 8.03 C ATOM 12 C ALA B 2 14.262 -5.737 8.409 1.00 7.56 C ATOM 13 O ALA B 2 15.448 -5.793 8.073 1.00 7.82 O ATOM 14 CB ALA B 2 14.266 -3.397 7.496 1.00 9.03 C ATOM 0 H ALA B 2 12.019 -3.749 9.603 1.00 8.09 H new ATOM 0 HA ALA B 2 12.567 -4.683 7.677 1.00 8.03 H new ATOM 0 HB1 ALA B 2 14.583 -3.806 6.537 1.00 9.03 H new ATOM 0 HB2 ALA B 2 13.649 -2.514 7.328 1.00 9.03 H new ATOM 0 HB3 ALA B 2 15.144 -3.121 8.080 1.00 9.03 H new ATOM 20 N MET B 3 13.609 -6.776 8.907 1.00 7.17 N ATOM 21 CA MET B 3 14.258 -8.069 9.107 1.00 7.06 C ATOM 22 C MET B 3 13.331 -9.197 8.675 1.00 6.23 C ATOM 23 O MET B 3 13.243 -10.234 9.332 1.00 6.40 O ATOM 24 CB MET B 3 14.669 -8.260 10.574 1.00 7.92 C ATOM 25 CG MET B 3 15.827 -7.371 11.016 1.00 8.62 C ATOM 26 SD MET B 3 16.198 -7.533 12.776 1.00 9.67 S ATOM 27 CE MET B 3 16.599 -9.277 12.882 1.00 10.07 C ATOM 0 H MET B 3 12.627 -6.752 9.182 1.00 7.17 H new ATOM 0 HA MET B 3 15.159 -8.092 8.494 1.00 7.06 H new ATOM 0 HB2 MET B 3 13.807 -8.060 11.211 1.00 7.92 H new ATOM 0 HB3 MET B 3 14.945 -9.303 10.730 1.00 7.92 H new ATOM 0 HG2 MET B 3 16.715 -7.624 10.437 1.00 8.62 H new ATOM 0 HG3 MET B 3 15.587 -6.331 10.794 1.00 8.62 H new ATOM 0 HE1 MET B 3 17.410 -9.421 13.596 1.00 10.07 H new ATOM 0 HE2 MET B 3 15.722 -9.833 13.213 1.00 10.07 H new ATOM 0 HE3 MET B 3 16.909 -9.639 11.902 1.00 10.07 H new ATOM 37 N GLY B 4 12.633 -8.984 7.570 1.00 5.65 N ATOM 38 CA GLY B 4 11.715 -9.986 7.074 1.00 5.18 C ATOM 39 C GLY B 4 11.064 -9.568 5.774 1.00 4.21 C ATOM 40 O GLY B 4 11.673 -9.665 4.709 1.00 4.11 O ATOM 0 H GLY B 4 12.686 -8.134 7.008 1.00 5.65 H new ATOM 0 HA2 GLY B 4 12.249 -10.925 6.926 1.00 5.18 H new ATOM 0 HA3 GLY B 4 10.944 -10.172 7.822 1.00 5.18 H new ATOM 44 N MET B 5 9.831 -9.093 5.858 1.00 3.94 N ATOM 45 CA MET B 5 9.096 -8.664 4.677 1.00 3.47 C ATOM 46 C MET B 5 8.757 -7.183 4.774 1.00 3.07 C ATOM 47 O MET B 5 7.589 -6.793 4.812 1.00 3.39 O ATOM 48 CB MET B 5 7.820 -9.492 4.497 1.00 4.25 C ATOM 49 CG MET B 5 8.080 -10.958 4.185 1.00 4.77 C ATOM 50 SD MET B 5 6.560 -11.912 4.040 1.00 5.61 S ATOM 51 CE MET B 5 7.219 -13.531 3.653 1.00 5.97 C ATOM 0 H MET B 5 9.317 -8.994 6.733 1.00 3.94 H new ATOM 0 HA MET B 5 9.730 -8.822 3.805 1.00 3.47 H new ATOM 0 HB2 MET B 5 7.222 -9.424 5.406 1.00 4.25 H new ATOM 0 HB3 MET B 5 7.227 -9.058 3.692 1.00 4.25 H new ATOM 0 HG2 MET B 5 8.643 -11.034 3.255 1.00 4.77 H new ATOM 0 HG3 MET B 5 8.702 -11.388 4.970 1.00 4.77 H new ATOM 0 HE1 MET B 5 6.399 -14.238 3.532 1.00 5.97 H new ATOM 0 HE2 MET B 5 7.792 -13.479 2.727 1.00 5.97 H new ATOM 0 HE3 MET B 5 7.868 -13.863 4.463 1.00 5.97 H new ATOM 61 N ARG B 6 9.790 -6.364 4.829 1.00 2.83 N ATOM 62 CA ARG B 6 9.621 -4.925 4.896 1.00 2.56 C ATOM 63 C ARG B 6 10.255 -4.287 3.667 1.00 2.34 C ATOM 64 O ARG B 6 11.077 -3.377 3.781 1.00 2.51 O ATOM 65 CB ARG B 6 10.275 -4.374 6.168 1.00 2.87 C ATOM 66 CG ARG B 6 9.824 -2.969 6.540 1.00 3.36 C ATOM 67 CD ARG B 6 8.590 -2.980 7.436 1.00 3.66 C ATOM 68 NE ARG B 6 7.480 -3.745 6.867 1.00 4.15 N ATOM 69 CZ ARG B 6 6.246 -3.264 6.703 1.00 4.78 C ATOM 70 NH1 ARG B 6 5.976 -1.991 6.980 1.00 4.92 N ATOM 71 NH2 ARG B 6 5.280 -4.056 6.256 1.00 5.55 N ATOM 0 H ARG B 6 10.762 -6.674 4.829 1.00 2.83 H new ATOM 0 HA ARG B 6 8.557 -4.688 4.922 1.00 2.56 H new ATOM 0 HB2 ARG B 6 10.055 -5.046 6.997 1.00 2.87 H new ATOM 0 HB3 ARG B 6 11.357 -4.374 6.037 1.00 2.87 H new ATOM 0 HG2 ARG B 6 10.637 -2.451 7.050 1.00 3.36 H new ATOM 0 HG3 ARG B 6 9.607 -2.406 5.632 1.00 3.36 H new ATOM 0 HD2 ARG B 6 8.855 -3.401 8.406 1.00 3.66 H new ATOM 0 HD3 ARG B 6 8.265 -1.954 7.612 1.00 3.66 H new ATOM 0 HE ARG B 6 7.661 -4.706 6.578 1.00 4.15 H new ATOM 0 HH11 ARG B 6 6.715 -1.375 7.320 1.00 4.92 H new ATOM 0 HH12 ARG B 6 5.030 -1.631 6.852 1.00 4.92 H new ATOM 0 HH21 ARG B 6 5.481 -5.032 6.038 1.00 5.55 H new ATOM 0 HH22 ARG B 6 4.337 -3.689 6.130 1.00 5.55 H new ATOM 85 N ASN B 7 9.890 -4.786 2.495 1.00 2.19 N ATOM 86 CA ASN B 7 10.464 -4.295 1.244 1.00 2.08 C ATOM 87 C ASN B 7 9.898 -2.930 0.878 1.00 1.65 C ATOM 88 O ASN B 7 8.943 -2.818 0.113 1.00 1.77 O ATOM 89 CB ASN B 7 10.220 -5.279 0.099 1.00 2.41 C ATOM 90 CG ASN B 7 10.809 -4.800 -1.221 1.00 2.64 C ATOM 91 OD1 ASN B 7 11.860 -4.154 -1.249 1.00 3.41 O ATOM 92 ND2 ASN B 7 10.126 -5.091 -2.321 1.00 2.39 N ATOM 0 H ASN B 7 9.201 -5.529 2.381 1.00 2.19 H new ATOM 0 HA ASN B 7 11.539 -4.199 1.399 1.00 2.08 H new ATOM 0 HB2 ASN B 7 10.654 -6.245 0.357 1.00 2.41 H new ATOM 0 HB3 ASN B 7 9.148 -5.433 -0.021 1.00 2.41 H new ATOM 0 HD21 ASN B 7 10.466 -4.778 -3.230 1.00 2.39 H new ATOM 0 HD22 ASN B 7 9.261 -5.627 -2.257 1.00 2.39 H new ATOM 99 N LEU B 8 10.491 -1.897 1.448 1.00 1.35 N ATOM 100 CA LEU B 8 10.137 -0.529 1.115 1.00 1.05 C ATOM 101 C LEU B 8 11.375 0.229 0.662 1.00 0.94 C ATOM 102 O LEU B 8 11.362 1.451 0.513 1.00 1.20 O ATOM 103 CB LEU B 8 9.453 0.160 2.308 1.00 1.07 C ATOM 104 CG LEU B 8 10.165 0.031 3.664 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.358 0.970 3.760 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.189 0.295 4.798 1.00 1.43 C ATOM 0 H LEU B 8 11.226 -1.981 2.150 1.00 1.35 H new ATOM 0 HA LEU B 8 9.423 -0.534 0.292 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.346 1.220 2.077 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.447 -0.248 2.409 1.00 1.07 H new ATOM 0 HG LEU B 8 10.540 -0.989 3.749 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.837 0.852 4.732 1.00 1.32 H new ATOM 0 HD12 LEU B 8 12.073 0.732 2.972 1.00 1.32 H new ATOM 0 HD13 LEU B 8 11.020 2.000 3.645 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.706 0.200 5.753 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.785 1.303 4.703 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.375 -0.428 4.753 1.00 1.43 H new ATOM 118 N ASP B 9 12.437 -0.522 0.415 1.00 0.94 N ATOM 119 CA ASP B 9 13.712 0.052 0.007 1.00 1.23 C ATOM 120 C ASP B 9 13.666 0.432 -1.465 1.00 1.14 C ATOM 121 O ASP B 9 14.311 1.382 -1.898 1.00 1.47 O ATOM 122 CB ASP B 9 14.846 -0.940 0.273 1.00 1.62 C ATOM 123 CG ASP B 9 16.214 -0.369 -0.033 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.662 0.537 0.696 1.00 2.46 O ATOM 125 OD2 ASP B 9 16.838 -0.806 -1.024 1.00 2.61 O ATOM 0 H ASP B 9 12.441 -1.539 0.491 1.00 0.94 H new ATOM 0 HA ASP B 9 13.899 0.953 0.591 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.813 -1.250 1.317 1.00 1.62 H new ATOM 0 HB3 ASP B 9 14.688 -1.834 -0.330 1.00 1.62 H new ATOM 130 N GLU B 10 12.875 -0.317 -2.221 1.00 0.84 N ATOM 131 CA GLU B 10 12.684 -0.063 -3.647 1.00 0.80 C ATOM 132 C GLU B 10 11.499 0.865 -3.872 1.00 0.65 C ATOM 133 O GLU B 10 11.173 1.230 -5.004 1.00 0.75 O ATOM 134 CB GLU B 10 12.448 -1.382 -4.379 1.00 0.91 C ATOM 135 CG GLU B 10 13.592 -2.367 -4.236 1.00 1.39 C ATOM 136 CD GLU B 10 14.804 -1.962 -5.042 1.00 2.01 C ATOM 137 OE1 GLU B 10 15.596 -1.138 -4.544 1.00 2.67 O ATOM 138 OE2 GLU B 10 14.972 -2.456 -6.174 1.00 2.28 O ATOM 0 H GLU B 10 12.348 -1.116 -1.867 1.00 0.84 H new ATOM 0 HA GLU B 10 13.582 0.416 -4.037 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.535 -1.841 -3.999 1.00 0.91 H new ATOM 0 HB3 GLU B 10 12.286 -1.177 -5.437 1.00 0.91 H new ATOM 0 HG2 GLU B 10 13.869 -2.448 -3.185 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.260 -3.355 -4.556 1.00 1.39 H new ATOM 145 N CYS B 11 10.861 1.239 -2.780 1.00 0.50 N ATOM 146 CA CYS B 11 9.664 2.050 -2.828 1.00 0.37 C ATOM 147 C CYS B 11 9.995 3.478 -2.412 1.00 0.30 C ATOM 148 O CYS B 11 10.012 3.801 -1.223 1.00 0.30 O ATOM 149 CB CYS B 11 8.613 1.442 -1.910 1.00 0.34 C ATOM 150 SG CYS B 11 6.947 2.112 -2.094 1.00 0.26 S ATOM 0 H CYS B 11 11.159 0.989 -1.837 1.00 0.50 H new ATOM 0 HA CYS B 11 9.268 2.076 -3.843 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.576 0.367 -2.089 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.931 1.583 -0.877 1.00 0.34 H new ATOM 155 N GLU B 12 10.258 4.325 -3.393 1.00 0.31 N ATOM 156 CA GLU B 12 10.683 5.695 -3.131 1.00 0.32 C ATOM 157 C GLU B 12 9.583 6.501 -2.456 1.00 0.24 C ATOM 158 O GLU B 12 9.858 7.472 -1.751 1.00 0.27 O ATOM 159 CB GLU B 12 11.126 6.378 -4.423 1.00 0.45 C ATOM 160 CG GLU B 12 12.407 5.802 -5.004 1.00 1.12 C ATOM 161 CD GLU B 12 13.574 5.899 -4.041 1.00 1.78 C ATOM 162 OE1 GLU B 12 14.250 6.947 -4.027 1.00 2.04 O ATOM 163 OE2 GLU B 12 13.824 4.932 -3.297 1.00 2.54 O ATOM 0 H GLU B 12 10.185 4.089 -4.383 1.00 0.31 H new ATOM 0 HA GLU B 12 11.532 5.651 -2.449 1.00 0.32 H new ATOM 0 HB2 GLU B 12 10.330 6.291 -5.162 1.00 0.45 H new ATOM 0 HB3 GLU B 12 11.269 7.442 -4.232 1.00 0.45 H new ATOM 0 HG2 GLU B 12 12.245 4.757 -5.269 1.00 1.12 H new ATOM 0 HG3 GLU B 12 12.655 6.330 -5.925 1.00 1.12 H new ATOM 170 N VAL B 13 8.338 6.105 -2.662 1.00 0.23 N ATOM 171 CA VAL B 13 7.231 6.764 -1.997 1.00 0.22 C ATOM 172 C VAL B 13 7.210 6.404 -0.509 1.00 0.19 C ATOM 173 O VAL B 13 6.990 7.265 0.337 1.00 0.22 O ATOM 174 CB VAL B 13 5.878 6.444 -2.671 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.601 4.960 -2.679 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.744 7.193 -1.992 1.00 0.81 C ATOM 0 H VAL B 13 8.072 5.338 -3.279 1.00 0.23 H new ATOM 0 HA VAL B 13 7.382 7.840 -2.089 1.00 0.22 H new ATOM 0 HB VAL B 13 5.942 6.778 -3.707 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.641 4.772 -3.161 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.390 4.446 -3.228 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.572 4.590 -1.654 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.802 6.951 -2.484 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.691 6.900 -0.943 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.924 8.266 -2.060 1.00 0.81 H new ATOM 186 N CYS B 14 7.475 5.137 -0.186 1.00 0.20 N ATOM 187 CA CYS B 14 7.624 4.725 1.210 1.00 0.22 C ATOM 188 C CYS B 14 8.839 5.404 1.830 1.00 0.22 C ATOM 189 O CYS B 14 8.853 5.721 3.019 1.00 0.28 O ATOM 190 CB CYS B 14 7.766 3.209 1.331 1.00 0.29 C ATOM 191 SG CYS B 14 6.204 2.319 1.540 1.00 0.37 S ATOM 0 H CYS B 14 7.590 4.385 -0.865 1.00 0.20 H new ATOM 0 HA CYS B 14 6.724 5.028 1.744 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.267 2.832 0.439 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.413 2.985 2.179 1.00 0.29 H new ATOM 196 N ARG B 15 9.849 5.629 1.002 1.00 0.22 N ATOM 197 CA ARG B 15 11.056 6.332 1.419 1.00 0.28 C ATOM 198 C ARG B 15 10.719 7.771 1.797 1.00 0.26 C ATOM 199 O ARG B 15 11.279 8.335 2.737 1.00 0.32 O ATOM 200 CB ARG B 15 12.073 6.304 0.275 1.00 0.38 C ATOM 201 CG ARG B 15 13.387 7.000 0.579 1.00 1.13 C ATOM 202 CD ARG B 15 14.327 6.930 -0.612 1.00 1.15 C ATOM 203 NE ARG B 15 15.632 7.525 -0.331 1.00 1.70 N ATOM 204 CZ ARG B 15 16.647 7.535 -1.196 1.00 1.95 C ATOM 205 NH1 ARG B 15 16.502 7.011 -2.409 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.803 8.085 -0.852 1.00 2.84 N ATOM 0 H ARG B 15 9.856 5.331 0.026 1.00 0.22 H new ATOM 0 HA ARG B 15 11.484 5.840 2.292 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.279 5.266 0.015 1.00 0.38 H new ATOM 0 HB3 ARG B 15 11.625 6.770 -0.603 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.199 8.042 0.838 1.00 1.13 H new ATOM 0 HG3 ARG B 15 13.857 6.535 1.446 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.461 5.888 -0.904 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.873 7.442 -1.460 1.00 1.15 H new ATOM 0 HE ARG B 15 15.775 7.958 0.581 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.610 6.598 -2.683 1.00 1.61 H new ATOM 0 HH12 ARG B 15 17.282 7.022 -3.066 1.00 1.61 H new ATOM 0 HH21 ARG B 15 17.915 8.500 0.073 1.00 2.84 H new ATOM 0 HH22 ARG B 15 18.580 8.093 -1.512 1.00 2.84 H new ATOM 220 N ASP B 16 9.797 8.351 1.046 1.00 0.24 N ATOM 221 CA ASP B 16 9.282 9.686 1.333 1.00 0.31 C ATOM 222 C ASP B 16 8.353 9.679 2.545 1.00 0.35 C ATOM 223 O ASP B 16 8.047 10.727 3.114 1.00 0.50 O ATOM 224 CB ASP B 16 8.555 10.226 0.098 1.00 0.36 C ATOM 225 CG ASP B 16 7.947 11.598 0.307 1.00 1.14 C ATOM 226 OD1 ASP B 16 8.698 12.596 0.282 1.00 1.16 O ATOM 227 OD2 ASP B 16 6.723 11.685 0.523 1.00 2.12 O ATOM 0 H ASP B 16 9.384 7.914 0.222 1.00 0.24 H new ATOM 0 HA ASP B 16 10.122 10.338 1.574 1.00 0.31 H new ATOM 0 HB2 ASP B 16 9.256 10.271 -0.736 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.767 9.527 -0.185 1.00 0.36 H new ATOM 232 N GLY B 17 7.933 8.492 2.953 1.00 0.30 N ATOM 233 CA GLY B 17 7.048 8.368 4.094 1.00 0.37 C ATOM 234 C GLY B 17 5.601 8.164 3.694 1.00 0.43 C ATOM 235 O GLY B 17 4.692 8.479 4.464 1.00 0.70 O ATOM 0 H GLY B 17 8.190 7.608 2.513 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.372 7.529 4.710 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.127 9.264 4.709 1.00 0.37 H new ATOM 239 N GLY B 18 5.393 7.646 2.486 1.00 0.29 N ATOM 240 CA GLY B 18 4.052 7.381 1.988 1.00 0.44 C ATOM 241 C GLY B 18 3.231 6.490 2.901 1.00 0.35 C ATOM 242 O GLY B 18 3.770 5.656 3.636 1.00 0.47 O ATOM 0 H GLY B 18 6.140 7.402 1.835 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.530 8.328 1.853 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.124 6.913 1.006 1.00 0.44 H new ATOM 246 N GLU B 19 1.922 6.659 2.833 1.00 0.34 N ATOM 247 CA GLU B 19 1.002 5.936 3.693 1.00 0.38 C ATOM 248 C GLU B 19 0.410 4.736 2.960 1.00 0.31 C ATOM 249 O GLU B 19 0.137 4.802 1.761 1.00 0.36 O ATOM 250 CB GLU B 19 -0.121 6.866 4.157 1.00 0.56 C ATOM 251 CG GLU B 19 0.361 8.068 4.959 1.00 0.77 C ATOM 252 CD GLU B 19 -0.781 8.918 5.474 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.251 9.799 4.725 1.00 2.31 O ATOM 254 OE2 GLU B 19 -1.223 8.705 6.623 1.00 1.89 O ATOM 0 H GLU B 19 1.468 7.300 2.182 1.00 0.34 H new ATOM 0 HA GLU B 19 1.553 5.576 4.562 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.669 7.221 3.284 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.824 6.295 4.764 1.00 0.56 H new ATOM 0 HG2 GLU B 19 0.960 7.722 5.801 1.00 0.77 H new ATOM 0 HG3 GLU B 19 1.012 8.680 4.334 1.00 0.77 H new ATOM 261 N LEU B 20 0.220 3.645 3.683 1.00 0.34 N ATOM 262 CA LEU B 20 -0.344 2.431 3.110 1.00 0.30 C ATOM 263 C LEU B 20 -1.817 2.293 3.473 1.00 0.29 C ATOM 264 O LEU B 20 -2.177 2.263 4.651 1.00 0.36 O ATOM 265 CB LEU B 20 0.423 1.201 3.596 1.00 0.34 C ATOM 266 CG LEU B 20 1.747 0.921 2.878 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.557 -0.104 3.650 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.495 0.419 1.462 1.00 0.54 C ATOM 0 H LEU B 20 0.449 3.574 4.674 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.255 2.501 2.026 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.625 1.318 4.661 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.220 0.328 3.488 1.00 0.34 H new ATOM 0 HG LEU B 20 2.309 1.853 2.824 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.495 -0.294 3.129 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.768 0.277 4.649 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.991 -1.032 3.727 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.448 0.226 0.969 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.913 -0.502 1.501 1.00 0.54 H new ATOM 0 HD23 LEU B 20 0.943 1.173 0.901 1.00 0.54 H new ATOM 280 N PHE B 21 -2.661 2.197 2.459 1.00 0.28 N ATOM 281 CA PHE B 21 -4.096 2.055 2.671 1.00 0.32 C ATOM 282 C PHE B 21 -4.533 0.634 2.340 1.00 0.27 C ATOM 283 O PHE B 21 -5.602 0.397 1.773 1.00 0.31 O ATOM 284 CB PHE B 21 -4.863 3.078 1.829 1.00 0.42 C ATOM 285 CG PHE B 21 -4.494 4.498 2.159 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.965 5.100 3.317 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.665 5.231 1.321 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.618 6.398 3.630 1.00 0.86 C ATOM 289 CE2 PHE B 21 -3.319 6.529 1.631 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.795 7.114 2.786 1.00 0.95 C ATOM 0 H PHE B 21 -2.379 2.215 1.479 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.322 2.247 3.720 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.667 2.893 0.773 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.933 2.940 1.984 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.611 4.546 3.981 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -3.287 4.779 0.416 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -4.991 6.853 4.536 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -2.675 7.088 0.969 1.00 0.88 H new ATOM 0 HZ PHE B 21 -3.524 8.131 3.029 1.00 0.95 H new ATOM 300 N CYS B 22 -3.685 -0.307 2.708 1.00 0.22 N ATOM 301 CA CYS B 22 -3.929 -1.711 2.455 1.00 0.20 C ATOM 302 C CYS B 22 -3.737 -2.495 3.745 1.00 0.22 C ATOM 303 O CYS B 22 -3.017 -2.052 4.642 1.00 0.28 O ATOM 304 CB CYS B 22 -2.965 -2.217 1.376 1.00 0.25 C ATOM 305 SG CYS B 22 -3.142 -1.378 -0.229 1.00 0.61 S ATOM 0 H CYS B 22 -2.807 -0.118 3.191 1.00 0.22 H new ATOM 0 HA CYS B 22 -4.951 -1.849 2.102 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -1.942 -2.090 1.729 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.123 -3.286 1.235 1.00 0.25 H new ATOM 310 N CYS B 23 -4.393 -3.643 3.848 1.00 0.22 N ATOM 311 CA CYS B 23 -4.233 -4.493 5.014 1.00 0.28 C ATOM 312 C CYS B 23 -2.945 -5.289 4.857 1.00 0.25 C ATOM 313 O CYS B 23 -2.428 -5.387 3.742 1.00 0.27 O ATOM 314 CB CYS B 23 -5.440 -5.428 5.186 1.00 0.44 C ATOM 315 SG CYS B 23 -5.506 -6.795 4.004 1.00 0.96 S ATOM 0 H CYS B 23 -5.036 -4.003 3.143 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.177 -3.876 5.911 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.424 -5.838 6.196 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.354 -4.841 5.094 1.00 0.44 H new ATOM 320 N ASP B 24 -2.449 -5.871 5.948 1.00 0.29 N ATOM 321 CA ASP B 24 -1.137 -6.534 5.952 1.00 0.36 C ATOM 322 C ASP B 24 -0.988 -7.498 4.780 1.00 0.38 C ATOM 323 O ASP B 24 0.049 -7.528 4.117 1.00 0.40 O ATOM 324 CB ASP B 24 -0.910 -7.287 7.267 1.00 0.45 C ATOM 325 CG ASP B 24 -0.901 -6.374 8.475 1.00 0.92 C ATOM 326 OD1 ASP B 24 0.174 -5.829 8.813 1.00 1.15 O ATOM 327 OD2 ASP B 24 -1.967 -6.197 9.100 1.00 1.44 O ATOM 0 H ASP B 24 -2.934 -5.899 6.845 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.385 -5.752 5.851 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.692 -8.037 7.390 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.039 -7.821 7.215 1.00 0.45 H new ATOM 332 N THR B 25 -2.040 -8.259 4.514 1.00 0.42 N ATOM 333 CA THR B 25 -2.029 -9.231 3.435 1.00 0.46 C ATOM 334 C THR B 25 -1.861 -8.555 2.070 1.00 0.35 C ATOM 335 O THR B 25 -0.963 -8.905 1.305 1.00 0.37 O ATOM 336 CB THR B 25 -3.322 -10.067 3.443 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.537 -10.604 4.755 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.245 -11.201 2.433 1.00 0.64 C ATOM 0 H THR B 25 -2.916 -8.220 5.035 1.00 0.42 H new ATOM 0 HA THR B 25 -1.175 -9.888 3.600 1.00 0.46 H new ATOM 0 HB THR B 25 -4.154 -9.419 3.167 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.361 -11.135 4.760 1.00 0.72 H new ATOM 0 HG21 THR B 25 -4.171 -11.775 2.460 1.00 0.64 H new ATOM 0 HG22 THR B 25 -3.102 -10.789 1.434 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.407 -11.852 2.681 1.00 0.64 H new ATOM 346 N CYS B 26 -2.700 -7.564 1.782 1.00 0.30 N ATOM 347 CA CYS B 26 -2.687 -6.922 0.469 1.00 0.28 C ATOM 348 C CYS B 26 -1.454 -6.044 0.283 1.00 0.22 C ATOM 349 O CYS B 26 -0.951 -5.915 -0.828 1.00 0.25 O ATOM 350 CB CYS B 26 -3.943 -6.083 0.248 1.00 0.41 C ATOM 351 SG CYS B 26 -5.488 -7.008 0.331 1.00 0.59 S ATOM 0 H CYS B 26 -3.391 -7.190 2.432 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.660 -7.724 -0.269 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.970 -5.289 0.994 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.875 -5.601 -0.727 1.00 0.41 H new ATOM 356 N SER B 27 -0.969 -5.444 1.365 1.00 0.19 N ATOM 357 CA SER B 27 0.208 -4.584 1.295 1.00 0.20 C ATOM 358 C SER B 27 1.437 -5.384 0.882 1.00 0.24 C ATOM 359 O SER B 27 2.373 -4.845 0.301 1.00 0.33 O ATOM 360 CB SER B 27 0.457 -3.912 2.645 1.00 0.24 C ATOM 361 OG SER B 27 -0.670 -3.165 3.063 1.00 1.21 O ATOM 0 H SER B 27 -1.371 -5.536 2.298 1.00 0.19 H new ATOM 0 HA SER B 27 0.022 -3.816 0.544 1.00 0.20 H new ATOM 0 HB2 SER B 27 0.692 -4.669 3.393 1.00 0.24 H new ATOM 0 HB3 SER B 27 1.324 -3.256 2.573 1.00 0.24 H new ATOM 0 HG SER B 27 -1.385 -3.777 3.335 1.00 1.21 H new ATOM 367 N ARG B 28 1.433 -6.671 1.204 1.00 0.23 N ATOM 368 CA ARG B 28 2.514 -7.561 0.811 1.00 0.29 C ATOM 369 C ARG B 28 2.359 -8.012 -0.638 1.00 0.25 C ATOM 370 O ARG B 28 3.340 -8.143 -1.365 1.00 0.32 O ATOM 371 CB ARG B 28 2.549 -8.778 1.729 1.00 0.41 C ATOM 372 CG ARG B 28 3.074 -8.485 3.123 1.00 1.16 C ATOM 373 CD ARG B 28 2.878 -9.676 4.043 1.00 1.29 C ATOM 374 NE ARG B 28 3.402 -10.908 3.462 1.00 1.92 N ATOM 375 CZ ARG B 28 3.048 -12.126 3.858 1.00 2.37 C ATOM 376 NH1 ARG B 28 2.203 -12.286 4.868 1.00 2.25 N ATOM 377 NH2 ARG B 28 3.550 -13.189 3.247 1.00 3.35 N ATOM 0 H ARG B 28 0.690 -7.122 1.738 1.00 0.23 H new ATOM 0 HA ARG B 28 3.451 -7.012 0.899 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.542 -9.188 1.810 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.171 -9.547 1.272 1.00 0.41 H new ATOM 0 HG2 ARG B 28 4.133 -8.233 3.070 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.559 -7.616 3.533 1.00 1.16 H new ATOM 0 HD2 ARG B 28 3.374 -9.484 4.995 1.00 1.29 H new ATOM 0 HD3 ARG B 28 1.816 -9.799 4.256 1.00 1.29 H new ATOM 0 HE ARG B 28 4.082 -10.829 2.706 1.00 1.92 H new ATOM 0 HH11 ARG B 28 1.820 -11.471 5.347 1.00 2.25 H new ATOM 0 HH12 ARG B 28 1.936 -13.224 5.166 1.00 2.25 H new ATOM 0 HH21 ARG B 28 4.206 -13.071 2.475 1.00 3.35 H new ATOM 0 HH22 ARG B 28 3.280 -14.125 3.549 1.00 3.35 H new ATOM 391 N VAL B 29 1.122 -8.240 -1.054 1.00 0.21 N ATOM 392 CA VAL B 29 0.861 -8.745 -2.394 1.00 0.22 C ATOM 393 C VAL B 29 0.918 -7.617 -3.422 1.00 0.20 C ATOM 394 O VAL B 29 1.542 -7.752 -4.474 1.00 0.24 O ATOM 395 CB VAL B 29 -0.511 -9.456 -2.486 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.731 -10.034 -3.875 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.624 -10.554 -1.441 1.00 0.30 C ATOM 0 H VAL B 29 0.288 -8.085 -0.487 1.00 0.21 H new ATOM 0 HA VAL B 29 1.641 -9.474 -2.613 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.283 -8.711 -2.293 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.702 -10.528 -3.914 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.703 -9.231 -4.612 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.054 -10.758 -4.096 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.597 -11.038 -1.526 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.163 -11.291 -1.601 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.520 -10.121 -0.446 1.00 0.30 H new ATOM 407 N PHE B 30 0.281 -6.499 -3.107 1.00 0.18 N ATOM 408 CA PHE B 30 0.187 -5.384 -4.038 1.00 0.21 C ATOM 409 C PHE B 30 0.788 -4.120 -3.433 1.00 0.18 C ATOM 410 O PHE B 30 0.137 -3.077 -3.402 1.00 0.21 O ATOM 411 CB PHE B 30 -1.278 -5.107 -4.408 1.00 0.25 C ATOM 412 CG PHE B 30 -2.030 -6.292 -4.947 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.704 -6.847 -6.176 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.077 -6.842 -4.225 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.406 -7.929 -6.669 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.781 -7.924 -4.713 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.445 -8.468 -5.937 1.00 0.53 C ATOM 0 H PHE B 30 -0.180 -6.340 -2.211 1.00 0.18 H new ATOM 0 HA PHE B 30 0.744 -5.658 -4.934 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.797 -4.737 -3.524 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.305 -4.309 -5.150 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -0.893 -6.428 -6.753 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.345 -6.419 -3.268 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.142 -8.353 -7.627 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.593 -8.345 -4.139 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.995 -9.315 -6.321 1.00 0.53 H new ATOM 427 N HIS B 31 2.025 -4.207 -2.952 1.00 0.18 N ATOM 428 CA HIS B 31 2.671 -3.060 -2.318 1.00 0.19 C ATOM 429 C HIS B 31 2.783 -1.892 -3.292 1.00 0.22 C ATOM 430 O HIS B 31 2.345 -0.793 -2.991 1.00 0.25 O ATOM 431 CB HIS B 31 4.058 -3.442 -1.795 1.00 0.23 C ATOM 432 CG HIS B 31 4.745 -2.359 -1.002 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.440 -2.053 0.304 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.770 -1.533 -1.347 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.266 -1.071 0.705 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.095 -0.716 -0.260 1.00 0.32 N ATOM 0 H HIS B 31 2.596 -5.051 -2.988 1.00 0.18 H new ATOM 0 HA HIS B 31 2.052 -2.751 -1.476 1.00 0.19 H new ATOM 0 HB2 HIS B 31 3.965 -4.330 -1.170 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.690 -3.712 -2.641 1.00 0.23 H new ATOM 0 HD2 HIS B 31 6.257 -1.512 -2.311 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.253 -0.629 1.690 1.00 0.31 H new ATOM 0 HE2 HIS B 31 6.819 0.002 -0.221 1.00 0.32 H new ATOM 444 N GLU B 32 3.301 -2.157 -4.483 1.00 0.27 N ATOM 445 CA GLU B 32 3.546 -1.102 -5.463 1.00 0.34 C ATOM 446 C GLU B 32 2.233 -0.484 -5.916 1.00 0.35 C ATOM 447 O GLU B 32 2.135 0.723 -6.129 1.00 0.41 O ATOM 448 CB GLU B 32 4.296 -1.657 -6.673 1.00 0.42 C ATOM 449 CG GLU B 32 5.723 -2.093 -6.376 1.00 0.77 C ATOM 450 CD GLU B 32 6.384 -2.756 -7.567 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.659 -2.061 -8.566 1.00 1.50 O ATOM 452 OE2 GLU B 32 6.620 -3.980 -7.516 1.00 2.31 O ATOM 0 H GLU B 32 3.561 -3.092 -4.796 1.00 0.27 H new ATOM 0 HA GLU B 32 4.157 -0.334 -4.989 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.743 -2.508 -7.070 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.315 -0.897 -7.454 1.00 0.42 H new ATOM 0 HG2 GLU B 32 6.310 -1.225 -6.075 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.721 -2.785 -5.533 1.00 0.77 H new ATOM 459 N ASP B 33 1.224 -1.328 -6.036 1.00 0.32 N ATOM 460 CA ASP B 33 -0.091 -0.899 -6.487 1.00 0.36 C ATOM 461 C ASP B 33 -0.812 -0.134 -5.383 1.00 0.33 C ATOM 462 O ASP B 33 -1.700 0.669 -5.656 1.00 0.39 O ATOM 463 CB ASP B 33 -0.933 -2.106 -6.910 1.00 0.38 C ATOM 464 CG ASP B 33 -0.261 -2.955 -7.973 1.00 1.02 C ATOM 465 OD1 ASP B 33 0.656 -3.733 -7.629 1.00 1.80 O ATOM 466 OD2 ASP B 33 -0.645 -2.849 -9.160 1.00 1.51 O ATOM 0 H ASP B 33 1.290 -2.324 -5.826 1.00 0.32 H new ATOM 0 HA ASP B 33 0.044 -0.241 -7.345 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.138 -2.724 -6.035 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -1.895 -1.757 -7.286 1.00 0.38 H new ATOM 471 N CYS B 34 -0.424 -0.394 -4.140 1.00 0.27 N ATOM 472 CA CYS B 34 -1.057 0.237 -2.979 1.00 0.30 C ATOM 473 C CYS B 34 -0.701 1.720 -2.897 1.00 0.44 C ATOM 474 O CYS B 34 -1.353 2.487 -2.191 1.00 0.65 O ATOM 475 CB CYS B 34 -0.629 -0.469 -1.681 1.00 0.33 C ATOM 476 SG CYS B 34 -1.633 -0.023 -0.224 1.00 1.14 S ATOM 0 H CYS B 34 0.329 -1.040 -3.906 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.136 0.144 -3.099 1.00 0.30 H new ATOM 0 HB2 CYS B 34 -0.685 -1.547 -1.831 1.00 0.33 H new ATOM 0 HB3 CYS B 34 0.415 -0.229 -1.477 1.00 0.33 H new ATOM 481 N HIS B 35 0.331 2.122 -3.626 1.00 0.39 N ATOM 482 CA HIS B 35 0.794 3.504 -3.592 1.00 0.50 C ATOM 483 C HIS B 35 0.307 4.278 -4.813 1.00 0.65 C ATOM 484 O HIS B 35 0.663 5.440 -5.010 1.00 0.78 O ATOM 485 CB HIS B 35 2.322 3.545 -3.524 1.00 0.43 C ATOM 486 CG HIS B 35 2.881 2.900 -2.290 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.000 3.529 -1.070 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.323 1.634 -2.098 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.507 2.645 -0.202 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.717 1.472 -0.778 1.00 0.32 N ATOM 0 H HIS B 35 0.863 1.513 -4.247 1.00 0.39 H new ATOM 0 HA HIS B 35 0.380 3.977 -2.701 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.731 3.046 -4.403 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.652 4.583 -3.564 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.747 4.496 -0.865 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.363 0.867 -2.857 1.00 0.33 H new ATOM 0 HE1 HIS B 35 3.718 2.861 0.835 1.00 0.35 H new ATOM 498 N ILE B 36 -0.506 3.628 -5.633 1.00 0.84 N ATOM 499 CA ILE B 36 -1.004 4.230 -6.859 1.00 1.05 C ATOM 500 C ILE B 36 -2.529 4.146 -6.910 1.00 1.43 C ATOM 501 O ILE B 36 -3.096 3.068 -6.742 1.00 1.74 O ATOM 502 CB ILE B 36 -0.410 3.523 -8.099 1.00 1.38 C ATOM 503 CG1 ILE B 36 1.121 3.536 -8.035 1.00 1.29 C ATOM 504 CG2 ILE B 36 -0.899 4.182 -9.382 1.00 1.85 C ATOM 505 CD1 ILE B 36 1.790 2.798 -9.177 1.00 1.59 C ATOM 0 H ILE B 36 -0.836 2.677 -5.469 1.00 0.84 H new ATOM 0 HA ILE B 36 -0.698 5.276 -6.868 1.00 1.05 H new ATOM 0 HB ILE B 36 -0.749 2.487 -8.101 1.00 1.38 H new ATOM 0 HG12 ILE B 36 1.466 4.570 -8.032 1.00 1.29 H new ATOM 0 HG13 ILE B 36 1.439 3.091 -7.092 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -0.469 3.668 -10.242 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -1.986 4.122 -9.430 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -0.593 5.228 -9.393 1.00 1.85 H new ATOM 0 HD11 ILE B 36 2.872 2.852 -9.061 1.00 1.59 H new ATOM 0 HD12 ILE B 36 1.476 1.754 -9.169 1.00 1.59 H new ATOM 0 HD13 ILE B 36 1.503 3.256 -10.124 1.00 1.59 H new ATOM 517 N PRO B 37 -3.223 5.274 -7.139 1.00 1.52 N ATOM 518 CA PRO B 37 -2.614 6.589 -7.340 1.00 1.26 C ATOM 519 C PRO B 37 -2.337 7.300 -6.015 1.00 1.31 C ATOM 520 O PRO B 37 -2.754 6.823 -4.958 1.00 1.67 O ATOM 521 CB PRO B 37 -3.687 7.365 -8.135 1.00 1.57 C ATOM 522 CG PRO B 37 -4.891 6.472 -8.210 1.00 1.96 C ATOM 523 CD PRO B 37 -4.681 5.358 -7.219 1.00 2.02 C ATOM 0 HA PRO B 37 -1.651 6.518 -7.846 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -3.932 8.305 -7.641 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -3.326 7.614 -9.133 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -5.798 7.029 -7.976 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -5.012 6.073 -9.217 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.128 5.586 -6.251 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.123 4.422 -7.561 1.00 2.02 H new ATOM 531 N PRO B 38 -1.627 8.443 -6.052 1.00 1.27 N ATOM 532 CA PRO B 38 -1.418 9.271 -4.863 1.00 1.71 C ATOM 533 C PRO B 38 -2.741 9.623 -4.194 1.00 1.99 C ATOM 534 O PRO B 38 -3.692 10.045 -4.860 1.00 1.85 O ATOM 535 CB PRO B 38 -0.747 10.532 -5.406 1.00 1.88 C ATOM 536 CG PRO B 38 -0.093 10.102 -6.676 1.00 1.65 C ATOM 537 CD PRO B 38 -0.956 9.001 -7.241 1.00 1.19 C ATOM 0 HA PRO B 38 -0.823 8.761 -4.105 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -1.476 11.322 -5.585 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -0.017 10.927 -4.699 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -0.016 10.934 -7.376 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.921 9.746 -6.491 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.675 9.386 -7.964 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.359 8.248 -7.755 1.00 1.19 H new ATOM 545 N VAL B 39 -2.802 9.445 -2.884 1.00 2.53 N ATOM 546 CA VAL B 39 -4.039 9.642 -2.152 1.00 2.92 C ATOM 547 C VAL B 39 -4.419 11.122 -2.079 1.00 2.94 C ATOM 548 O VAL B 39 -3.692 11.951 -1.527 1.00 3.39 O ATOM 549 CB VAL B 39 -3.976 9.021 -0.737 1.00 3.68 C ATOM 550 CG1 VAL B 39 -2.856 9.627 0.097 1.00 4.52 C ATOM 551 CG2 VAL B 39 -5.315 9.161 -0.028 1.00 3.96 C ATOM 0 H VAL B 39 -2.009 9.165 -2.308 1.00 2.53 H new ATOM 0 HA VAL B 39 -4.820 9.121 -2.707 1.00 2.92 H new ATOM 0 HB VAL B 39 -3.756 7.960 -0.855 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -2.846 9.164 1.084 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -1.900 9.452 -0.396 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -3.020 10.700 0.201 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -5.249 8.718 0.966 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -5.570 10.217 0.062 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -6.086 8.649 -0.603 1.00 3.96 H new ATOM 561 N GLU B 40 -5.553 11.444 -2.678 1.00 2.65 N ATOM 562 CA GLU B 40 -6.083 12.794 -2.665 1.00 2.74 C ATOM 563 C GLU B 40 -7.609 12.732 -2.690 1.00 3.10 C ATOM 564 O GLU B 40 -8.245 13.072 -3.688 1.00 3.45 O ATOM 565 CB GLU B 40 -5.554 13.587 -3.866 1.00 2.44 C ATOM 566 CG GLU B 40 -5.914 15.061 -3.834 1.00 2.64 C ATOM 567 CD GLU B 40 -5.540 15.775 -5.113 1.00 2.87 C ATOM 568 OE1 GLU B 40 -6.347 15.741 -6.067 1.00 3.47 O ATOM 569 OE2 GLU B 40 -4.441 16.369 -5.171 1.00 2.98 O ATOM 0 H GLU B 40 -6.131 10.775 -3.187 1.00 2.65 H new ATOM 0 HA GLU B 40 -5.759 13.304 -1.758 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -4.469 13.488 -3.905 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -5.947 13.146 -4.782 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -6.985 15.167 -3.662 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -5.408 15.537 -2.994 1.00 2.64 H new ATOM 576 N ALA B 41 -8.184 12.267 -1.590 1.00 3.25 N ATOM 577 CA ALA B 41 -9.624 12.081 -1.483 1.00 3.66 C ATOM 578 C ALA B 41 -10.008 11.773 -0.044 1.00 3.50 C ATOM 579 O ALA B 41 -10.718 12.543 0.604 1.00 3.77 O ATOM 580 CB ALA B 41 -10.085 10.959 -2.406 1.00 4.09 C ATOM 0 H ALA B 41 -7.667 12.009 -0.749 1.00 3.25 H new ATOM 0 HA ALA B 41 -10.118 13.004 -1.787 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -11.164 10.832 -2.314 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -9.835 11.210 -3.437 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -9.586 10.031 -2.128 1.00 4.09 H new ATOM 586 N GLU B 42 -9.513 10.649 0.449 1.00 3.29 N ATOM 587 CA GLU B 42 -9.795 10.201 1.800 1.00 3.23 C ATOM 588 C GLU B 42 -8.648 9.333 2.310 1.00 2.80 C ATOM 589 O GLU B 42 -8.239 8.381 1.643 1.00 3.07 O ATOM 590 CB GLU B 42 -11.116 9.430 1.832 1.00 3.77 C ATOM 591 CG GLU B 42 -11.210 8.339 0.778 1.00 4.31 C ATOM 592 CD GLU B 42 -12.571 7.684 0.738 1.00 4.93 C ATOM 593 OE1 GLU B 42 -12.844 6.811 1.585 1.00 5.23 O ATOM 594 OE2 GLU B 42 -13.385 8.047 -0.134 1.00 5.32 O ATOM 0 H GLU B 42 -8.904 10.023 -0.078 1.00 3.29 H new ATOM 0 HA GLU B 42 -9.889 11.068 2.454 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -11.242 8.983 2.818 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -11.939 10.131 1.692 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -10.987 8.764 -0.200 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -10.452 7.581 0.976 1.00 4.31 H new ATOM 601 N ARG B 43 -8.106 9.676 3.469 1.00 2.49 N ATOM 602 CA ARG B 43 -7.002 8.917 4.037 1.00 2.34 C ATOM 603 C ARG B 43 -7.467 8.098 5.231 1.00 2.04 C ATOM 604 O ARG B 43 -7.627 8.620 6.335 1.00 2.30 O ATOM 605 CB ARG B 43 -5.855 9.839 4.452 1.00 2.80 C ATOM 606 CG ARG B 43 -5.336 10.715 3.325 1.00 3.35 C ATOM 607 CD ARG B 43 -3.968 11.290 3.646 1.00 4.31 C ATOM 608 NE ARG B 43 -3.515 12.215 2.609 1.00 4.98 N ATOM 609 CZ ARG B 43 -2.240 12.409 2.270 1.00 5.90 C ATOM 610 NH1 ARG B 43 -1.271 11.709 2.853 1.00 6.19 N ATOM 611 NH2 ARG B 43 -1.937 13.298 1.330 1.00 6.74 N ATOM 0 H ARG B 43 -8.410 10.470 4.032 1.00 2.49 H new ATOM 0 HA ARG B 43 -6.638 8.238 3.266 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -6.191 10.476 5.270 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -5.035 9.233 4.836 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -5.279 10.131 2.407 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -6.039 11.528 3.143 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -4.006 11.808 4.604 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -3.247 10.479 3.751 1.00 4.31 H new ATOM 0 HE ARG B 43 -4.225 12.750 2.109 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -1.500 11.017 3.566 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -0.299 11.864 2.587 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -2.678 13.828 0.872 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -0.963 13.450 1.067 1.00 6.74 H new ATOM 625 N THR B 44 -7.692 6.816 5.001 1.00 1.74 N ATOM 626 CA THR B 44 -8.098 5.909 6.058 1.00 1.49 C ATOM 627 C THR B 44 -7.146 4.716 6.135 1.00 1.26 C ATOM 628 O THR B 44 -7.388 3.681 5.517 1.00 1.13 O ATOM 629 CB THR B 44 -9.542 5.412 5.834 1.00 1.47 C ATOM 630 OG1 THR B 44 -9.678 4.866 4.513 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.539 6.545 6.014 1.00 1.71 C ATOM 0 H THR B 44 -7.599 6.378 4.084 1.00 1.74 H new ATOM 0 HA THR B 44 -8.061 6.455 7.000 1.00 1.49 H new ATOM 0 HB THR B 44 -9.750 4.638 6.573 1.00 1.47 H new ATOM 0 HG1 THR B 44 -8.941 4.244 4.339 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.549 6.170 5.851 1.00 1.71 H new ATOM 0 HG22 THR B 44 -10.459 6.943 7.025 1.00 1.71 H new ATOM 0 HG23 THR B 44 -10.325 7.336 5.295 1.00 1.71 H new ATOM 639 N PRO B 45 -6.038 4.850 6.887 1.00 1.32 N ATOM 640 CA PRO B 45 -5.012 3.802 6.988 1.00 1.21 C ATOM 641 C PRO B 45 -5.530 2.535 7.665 1.00 1.05 C ATOM 642 O PRO B 45 -4.939 1.464 7.532 1.00 1.03 O ATOM 643 CB PRO B 45 -3.900 4.447 7.831 1.00 1.51 C ATOM 644 CG PRO B 45 -4.190 5.912 7.810 1.00 1.74 C ATOM 645 CD PRO B 45 -5.683 6.034 7.687 1.00 1.61 C ATOM 0 HA PRO B 45 -4.677 3.479 6.002 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.904 4.060 8.850 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.916 4.235 7.413 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.832 6.394 8.720 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.688 6.398 6.973 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -6.172 6.026 8.661 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.974 6.960 7.192 1.00 1.61 H new ATOM 653 N TRP B 46 -6.645 2.654 8.372 1.00 1.03 N ATOM 654 CA TRP B 46 -7.243 1.512 9.060 1.00 1.02 C ATOM 655 C TRP B 46 -8.297 0.839 8.187 1.00 0.92 C ATOM 656 O TRP B 46 -9.165 0.122 8.680 1.00 1.16 O ATOM 657 CB TRP B 46 -7.864 1.952 10.396 1.00 1.17 C ATOM 658 CG TRP B 46 -8.882 3.048 10.263 1.00 1.26 C ATOM 659 CD1 TRP B 46 -10.223 2.901 10.043 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.643 4.458 10.348 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.827 4.131 9.982 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.880 5.102 10.167 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.502 5.239 10.558 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -10.009 6.487 10.192 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -7.633 6.616 10.582 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.875 7.225 10.399 1.00 2.19 C ATOM 0 H TRP B 46 -7.156 3.529 8.486 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.452 0.789 9.261 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.333 1.089 10.869 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -7.069 2.287 11.062 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.732 1.955 9.933 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.821 4.296 9.824 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.537 4.776 10.699 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.969 6.962 10.053 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.759 7.230 10.745 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.943 8.303 10.421 1.00 2.19 H new ATOM 677 N ASN B 47 -8.211 1.068 6.889 1.00 0.78 N ATOM 678 CA ASN B 47 -9.169 0.513 5.945 1.00 0.85 C ATOM 679 C ASN B 47 -8.442 0.075 4.682 1.00 0.71 C ATOM 680 O ASN B 47 -7.675 0.846 4.107 1.00 0.73 O ATOM 681 CB ASN B 47 -10.240 1.556 5.602 1.00 1.10 C ATOM 682 CG ASN B 47 -11.326 1.016 4.683 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.689 -0.245 4.850 1.00 1.79 O flip ATOM 684 ND2 ASN B 47 -11.859 1.743 3.846 1.00 2.31 N flip ATOM 0 H ASN B 47 -7.482 1.639 6.460 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.658 -0.350 6.397 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.698 1.915 6.524 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.764 2.414 5.127 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -11.555 2.711 3.744 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -12.605 1.378 3.255 1.00 2.31 H new ATOM 691 N CYS B 48 -8.667 -1.161 4.256 1.00 0.60 N ATOM 692 CA CYS B 48 -7.983 -1.681 3.087 1.00 0.48 C ATOM 693 C CYS B 48 -8.780 -1.379 1.823 1.00 0.49 C ATOM 694 O CYS B 48 -9.934 -1.793 1.686 1.00 0.54 O ATOM 695 CB CYS B 48 -7.768 -3.194 3.226 1.00 0.43 C ATOM 696 SG CYS B 48 -6.792 -3.919 1.888 1.00 0.35 S ATOM 0 H CYS B 48 -9.312 -1.814 4.700 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.012 -1.193 3.011 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.272 -3.395 4.175 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.739 -3.688 3.263 1.00 0.43 H new ATOM 701 N ILE B 49 -8.148 -0.683 0.885 1.00 0.48 N ATOM 702 CA ILE B 49 -8.803 -0.327 -0.366 1.00 0.53 C ATOM 703 C ILE B 49 -8.868 -1.511 -1.326 1.00 0.46 C ATOM 704 O ILE B 49 -9.787 -1.601 -2.133 1.00 0.51 O ATOM 705 CB ILE B 49 -8.128 0.875 -1.074 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.617 0.666 -1.217 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.422 2.166 -0.319 1.00 0.78 C ATOM 708 CD1 ILE B 49 -5.932 1.716 -2.072 1.00 0.68 C ATOM 0 H ILE B 49 -7.186 -0.355 0.967 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.816 -0.033 -0.093 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.546 0.951 -2.078 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.164 0.666 -0.226 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.435 -0.317 -1.650 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -7.942 3.002 -0.827 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.499 2.331 -0.286 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.036 2.089 0.697 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.865 1.501 -2.127 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.357 1.702 -3.076 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.082 2.700 -1.629 1.00 0.68 H new ATOM 720 N PHE B 50 -7.912 -2.428 -1.223 1.00 0.40 N ATOM 721 CA PHE B 50 -7.865 -3.573 -2.130 1.00 0.44 C ATOM 722 C PHE B 50 -8.871 -4.646 -1.738 1.00 0.49 C ATOM 723 O PHE B 50 -9.400 -5.345 -2.597 1.00 0.65 O ATOM 724 CB PHE B 50 -6.454 -4.160 -2.230 1.00 0.48 C ATOM 725 CG PHE B 50 -5.620 -3.473 -3.273 1.00 0.42 C ATOM 726 CD1 PHE B 50 -4.950 -2.298 -2.974 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.488 -4.009 -4.541 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.166 -1.671 -3.922 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.703 -3.389 -5.492 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.116 -2.187 -5.222 1.00 0.67 C ATOM 0 H PHE B 50 -7.165 -2.404 -0.528 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.142 -3.203 -3.117 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.960 -4.078 -1.262 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.521 -5.222 -2.464 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.042 -1.867 -1.988 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -6.005 -4.924 -4.790 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -3.597 -0.791 -3.663 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.553 -3.857 -6.454 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.616 -1.638 -6.006 1.00 0.67 H new ATOM 740 N CYS B 51 -9.138 -4.777 -0.443 1.00 0.43 N ATOM 741 CA CYS B 51 -10.074 -5.787 0.033 1.00 0.54 C ATOM 742 C CYS B 51 -11.505 -5.464 -0.391 1.00 0.72 C ATOM 743 O CYS B 51 -12.209 -6.321 -0.927 1.00 0.99 O ATOM 744 CB CYS B 51 -9.991 -5.934 1.554 1.00 0.44 C ATOM 745 SG CYS B 51 -8.771 -7.144 2.114 1.00 0.48 S ATOM 0 H CYS B 51 -8.723 -4.201 0.290 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.792 -6.736 -0.424 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.751 -4.964 1.989 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -10.972 -6.220 1.934 1.00 0.44 H new ATOM 750 N ARG B 52 -11.938 -4.232 -0.159 1.00 0.70 N ATOM 751 CA ARG B 52 -13.295 -3.842 -0.511 1.00 0.95 C ATOM 752 C ARG B 52 -13.356 -3.187 -1.889 1.00 1.06 C ATOM 753 O ARG B 52 -14.406 -2.713 -2.316 1.00 1.24 O ATOM 754 CB ARG B 52 -13.891 -2.910 0.547 1.00 1.08 C ATOM 755 CG ARG B 52 -13.070 -1.658 0.805 1.00 1.39 C ATOM 756 CD ARG B 52 -13.744 -0.743 1.817 1.00 1.65 C ATOM 757 NE ARG B 52 -14.018 -1.423 3.085 1.00 2.26 N ATOM 758 CZ ARG B 52 -14.844 -0.947 4.020 1.00 2.98 C ATOM 759 NH1 ARG B 52 -15.462 0.212 3.836 1.00 3.10 N ATOM 760 NH2 ARG B 52 -15.043 -1.627 5.139 1.00 4.00 N ATOM 0 H ARG B 52 -11.377 -3.494 0.266 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.891 -4.754 -0.547 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -14.893 -2.616 0.234 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -13.998 -3.460 1.482 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -12.082 -1.939 1.170 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.923 -1.120 -0.131 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -13.107 0.122 2.001 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -14.678 -0.368 1.399 1.00 1.65 H new ATOM 0 HE ARG B 52 -13.551 -2.312 3.264 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -15.307 0.742 2.979 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -16.092 0.573 4.552 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -14.565 -2.516 5.288 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -15.674 -1.262 5.852 1.00 4.00 H new ATOM 774 N MET B 53 -12.207 -3.181 -2.571 1.00 1.05 N ATOM 775 CA MET B 53 -12.078 -2.648 -3.932 1.00 1.25 C ATOM 776 C MET B 53 -12.601 -1.220 -4.053 1.00 1.89 C ATOM 777 O MET B 53 -13.440 -0.923 -4.905 1.00 2.26 O ATOM 778 CB MET B 53 -12.792 -3.554 -4.939 1.00 1.60 C ATOM 779 CG MET B 53 -12.117 -4.901 -5.131 1.00 2.25 C ATOM 780 SD MET B 53 -10.411 -4.759 -5.711 1.00 3.15 S ATOM 781 CE MET B 53 -10.638 -3.866 -7.250 1.00 3.89 C ATOM 0 H MET B 53 -11.334 -3.548 -2.192 1.00 1.05 H new ATOM 0 HA MET B 53 -11.012 -2.626 -4.158 1.00 1.25 H new ATOM 0 HB2 MET B 53 -13.818 -3.715 -4.607 1.00 1.60 H new ATOM 0 HB3 MET B 53 -12.845 -3.043 -5.901 1.00 1.60 H new ATOM 0 HG2 MET B 53 -12.130 -5.446 -4.187 1.00 2.25 H new ATOM 0 HG3 MET B 53 -12.691 -5.490 -5.847 1.00 2.25 H new ATOM 0 HE1 MET B 53 -9.742 -3.964 -7.863 1.00 3.89 H new ATOM 0 HE2 MET B 53 -11.492 -4.278 -7.787 1.00 3.89 H new ATOM 0 HE3 MET B 53 -10.818 -2.812 -7.036 1.00 3.89 H new ATOM 791 N LYS B 54 -12.090 -0.335 -3.204 1.00 2.40 N ATOM 792 CA LYS B 54 -12.412 1.082 -3.299 1.00 3.39 C ATOM 793 C LYS B 54 -11.821 1.654 -4.583 1.00 3.99 C ATOM 794 O LYS B 54 -10.648 2.030 -4.633 1.00 4.56 O ATOM 795 CB LYS B 54 -11.884 1.861 -2.085 1.00 4.01 C ATOM 796 CG LYS B 54 -12.163 3.365 -2.153 1.00 5.08 C ATOM 797 CD LYS B 54 -11.543 4.117 -0.981 1.00 5.72 C ATOM 798 CE LYS B 54 -12.240 3.795 0.331 1.00 6.67 C ATOM 799 NZ LYS B 54 -13.578 4.439 0.431 1.00 7.25 N ATOM 0 H LYS B 54 -11.453 -0.574 -2.444 1.00 2.40 H new ATOM 0 HA LYS B 54 -13.497 1.185 -3.314 1.00 3.39 H new ATOM 0 HB2 LYS B 54 -12.337 1.457 -1.180 1.00 4.01 H new ATOM 0 HB3 LYS B 54 -10.809 1.703 -2.002 1.00 4.01 H new ATOM 0 HG2 LYS B 54 -11.770 3.764 -3.088 1.00 5.08 H new ATOM 0 HG3 LYS B 54 -13.240 3.533 -2.162 1.00 5.08 H new ATOM 0 HD2 LYS B 54 -10.486 3.861 -0.903 1.00 5.72 H new ATOM 0 HD3 LYS B 54 -11.598 5.189 -1.168 1.00 5.72 H new ATOM 0 HE2 LYS B 54 -12.351 2.715 0.426 1.00 6.67 H new ATOM 0 HE3 LYS B 54 -11.617 4.126 1.162 1.00 6.67 H new ATOM 0 HZ1 LYS B 54 -14.276 3.741 0.758 1.00 7.25 H new ATOM 0 HZ2 LYS B 54 -13.534 5.228 1.108 1.00 7.25 H new ATOM 0 HZ3 LYS B 54 -13.861 4.799 -0.503 1.00 7.25 H new ATOM 813 N GLU B 55 -12.631 1.688 -5.623 1.00 4.33 N ATOM 814 CA GLU B 55 -12.196 2.191 -6.910 1.00 5.27 C ATOM 815 C GLU B 55 -13.216 3.184 -7.442 1.00 5.96 C ATOM 816 O GLU B 55 -14.327 2.806 -7.827 1.00 6.43 O ATOM 817 CB GLU B 55 -12.006 1.032 -7.893 1.00 5.69 C ATOM 818 CG GLU B 55 -11.408 1.451 -9.226 1.00 6.52 C ATOM 819 CD GLU B 55 -10.037 2.071 -9.070 1.00 7.29 C ATOM 820 OE1 GLU B 55 -9.039 1.325 -9.069 1.00 7.78 O ATOM 821 OE2 GLU B 55 -9.954 3.307 -8.938 1.00 7.63 O ATOM 0 H GLU B 55 -13.600 1.371 -5.600 1.00 4.33 H new ATOM 0 HA GLU B 55 -11.239 2.700 -6.793 1.00 5.27 H new ATOM 0 HB2 GLU B 55 -11.361 0.282 -7.436 1.00 5.69 H new ATOM 0 HB3 GLU B 55 -12.971 0.557 -8.071 1.00 5.69 H new ATOM 0 HG2 GLU B 55 -11.339 0.582 -9.880 1.00 6.52 H new ATOM 0 HG3 GLU B 55 -12.074 2.164 -9.712 1.00 6.52 H new ATOM 828 N SER B 56 -12.852 4.452 -7.432 1.00 6.33 N ATOM 829 CA SER B 56 -13.739 5.499 -7.895 1.00 7.22 C ATOM 830 C SER B 56 -12.979 6.491 -8.769 1.00 7.88 C ATOM 831 O SER B 56 -12.855 6.229 -9.983 1.00 8.36 O ATOM 832 CB SER B 56 -14.383 6.197 -6.696 1.00 7.53 C ATOM 833 OG SER B 56 -13.404 6.573 -5.742 1.00 7.88 O ATOM 834 OXT SER B 56 -12.496 7.515 -8.238 1.00 8.15 O ATOM 0 H SER B 56 -11.943 4.782 -7.106 1.00 6.33 H new ATOM 0 HA SER B 56 -14.530 5.059 -8.503 1.00 7.22 H new ATOM 0 HB2 SER B 56 -14.926 7.080 -7.033 1.00 7.53 H new ATOM 0 HB3 SER B 56 -15.112 5.533 -6.232 1.00 7.53 H new ATOM 0 HG SER B 56 -12.677 7.053 -6.191 1.00 7.88 H new TER 840 SER B 56 HETATM 841 ZN ZN B 101 -6.675 -6.207 2.114 1.00 0.41 ZN HETATM 842 ZN ZN B 102 5.664 1.236 -0.410 1.00 0.28 ZN