USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=9 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: B 27 SER OG : rot -140:sc= -0.0576 USER MOD Set 1.2: B 31 HIS : no HE2:sc= -1.72 K(o=-1.8,f=-3.4!) USER MOD Single : B 1 GLY N :NH3+ 176:sc= 0 (180deg=-0.0252) USER MOD Single : B 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 5 MET CE :methyl -148:sc= -0.115 (180deg=-0.612) USER MOD Single : B 7 ASN :FLIP amide:sc= -0.299 F(o=-1.4,f=-0.3) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 HIS : no HE2:sc= -5.6! C(o=-5.6!,f=-6.7!) USER MOD Single : B 44 THR OG1 : rot 37:sc= 0.554 USER MOD Single : B 47 ASN : amide:sc= -0.628 K(o=-0.63,f=-2.3!) USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY B 1 13.389 -5.836 -4.750 1.00 8.90 N ATOM 2 CA GLY B 1 12.882 -6.994 -3.973 1.00 8.68 C ATOM 3 C GLY B 1 13.810 -8.186 -4.070 1.00 8.26 C ATOM 4 O GLY B 1 15.001 -8.019 -4.329 1.00 8.36 O ATOM 0 H1 GLY B 1 12.694 -5.063 -4.714 1.00 8.90 H new ATOM 0 H2 GLY B 1 14.289 -5.512 -4.342 1.00 8.90 H new ATOM 0 H3 GLY B 1 13.540 -6.121 -5.739 1.00 8.90 H new ATOM 0 HA2 GLY B 1 12.766 -6.708 -2.928 1.00 8.68 H new ATOM 0 HA3 GLY B 1 11.894 -7.272 -4.339 1.00 8.68 H new ATOM 10 N ALA B 2 13.261 -9.385 -3.857 1.00 8.09 N ATOM 11 CA ALA B 2 14.031 -10.631 -3.931 1.00 8.03 C ATOM 12 C ALA B 2 15.288 -10.570 -3.062 1.00 7.56 C ATOM 13 O ALA B 2 16.373 -10.964 -3.493 1.00 7.82 O ATOM 14 CB ALA B 2 14.393 -10.946 -5.380 1.00 9.03 C ATOM 0 H ALA B 2 12.276 -9.520 -3.630 1.00 8.09 H new ATOM 0 HA ALA B 2 13.404 -11.433 -3.543 1.00 8.03 H new ATOM 0 HB1 ALA B 2 14.964 -11.873 -5.419 1.00 9.03 H new ATOM 0 HB2 ALA B 2 13.481 -11.057 -5.967 1.00 9.03 H new ATOM 0 HB3 ALA B 2 14.992 -10.133 -5.790 1.00 9.03 H new ATOM 20 N MET B 3 15.132 -10.076 -1.840 1.00 7.17 N ATOM 21 CA MET B 3 16.250 -9.929 -0.917 1.00 7.06 C ATOM 22 C MET B 3 15.721 -9.575 0.471 1.00 6.23 C ATOM 23 O MET B 3 15.762 -8.417 0.892 1.00 6.40 O ATOM 24 CB MET B 3 17.217 -8.847 -1.419 1.00 7.92 C ATOM 25 CG MET B 3 18.483 -8.705 -0.588 1.00 8.62 C ATOM 26 SD MET B 3 19.547 -7.378 -1.186 1.00 9.67 S ATOM 27 CE MET B 3 20.878 -7.446 0.012 1.00 10.07 C ATOM 0 H MET B 3 14.235 -9.768 -1.463 1.00 7.17 H new ATOM 0 HA MET B 3 16.795 -10.871 -0.859 1.00 7.06 H new ATOM 0 HB2 MET B 3 17.495 -9.074 -2.448 1.00 7.92 H new ATOM 0 HB3 MET B 3 16.697 -7.889 -1.434 1.00 7.92 H new ATOM 0 HG2 MET B 3 18.214 -8.512 0.450 1.00 8.62 H new ATOM 0 HG3 MET B 3 19.034 -9.645 -0.605 1.00 8.62 H new ATOM 0 HE1 MET B 3 21.619 -6.682 -0.224 1.00 10.07 H new ATOM 0 HE2 MET B 3 20.478 -7.268 1.010 1.00 10.07 H new ATOM 0 HE3 MET B 3 21.347 -8.429 -0.021 1.00 10.07 H new ATOM 37 N GLY B 4 15.203 -10.575 1.170 1.00 5.65 N ATOM 38 CA GLY B 4 14.616 -10.342 2.473 1.00 5.18 C ATOM 39 C GLY B 4 13.108 -10.225 2.391 1.00 4.21 C ATOM 40 O GLY B 4 12.526 -10.399 1.319 1.00 4.11 O ATOM 0 H GLY B 4 15.179 -11.545 0.857 1.00 5.65 H new ATOM 0 HA2 GLY B 4 14.882 -11.158 3.144 1.00 5.18 H new ATOM 0 HA3 GLY B 4 15.030 -9.429 2.901 1.00 5.18 H new ATOM 44 N MET B 5 12.473 -9.919 3.511 1.00 3.94 N ATOM 45 CA MET B 5 11.022 -9.776 3.555 1.00 3.47 C ATOM 46 C MET B 5 10.622 -8.334 3.273 1.00 3.07 C ATOM 47 O MET B 5 10.005 -7.670 4.104 1.00 3.39 O ATOM 48 CB MET B 5 10.464 -10.222 4.912 1.00 4.25 C ATOM 49 CG MET B 5 10.534 -11.726 5.144 1.00 4.77 C ATOM 50 SD MET B 5 9.553 -12.665 3.953 1.00 5.61 S ATOM 51 CE MET B 5 7.910 -12.033 4.291 1.00 5.97 C ATOM 0 H MET B 5 12.939 -9.764 4.405 1.00 3.94 H new ATOM 0 HA MET B 5 10.598 -10.419 2.784 1.00 3.47 H new ATOM 0 HB2 MET B 5 11.015 -9.716 5.705 1.00 4.25 H new ATOM 0 HB3 MET B 5 9.426 -9.900 4.990 1.00 4.25 H new ATOM 0 HG2 MET B 5 11.573 -12.050 5.087 1.00 4.77 H new ATOM 0 HG3 MET B 5 10.185 -11.950 6.152 1.00 4.77 H new ATOM 0 HE1 MET B 5 7.175 -12.818 4.113 1.00 5.97 H new ATOM 0 HE2 MET B 5 7.851 -11.709 5.330 1.00 5.97 H new ATOM 0 HE3 MET B 5 7.704 -11.187 3.635 1.00 5.97 H new ATOM 61 N ARG B 6 10.978 -7.860 2.092 1.00 2.83 N ATOM 62 CA ARG B 6 10.712 -6.487 1.702 1.00 2.56 C ATOM 63 C ARG B 6 10.462 -6.391 0.205 1.00 2.34 C ATOM 64 O ARG B 6 11.171 -6.999 -0.597 1.00 2.51 O ATOM 65 CB ARG B 6 11.882 -5.581 2.096 1.00 2.87 C ATOM 66 CG ARG B 6 13.240 -6.158 1.738 1.00 3.36 C ATOM 67 CD ARG B 6 14.366 -5.175 2.009 1.00 3.66 C ATOM 68 NE ARG B 6 15.676 -5.798 1.822 1.00 4.15 N ATOM 69 CZ ARG B 6 16.765 -5.148 1.418 1.00 4.78 C ATOM 70 NH1 ARG B 6 16.698 -3.871 1.074 1.00 4.92 N ATOM 71 NH2 ARG B 6 17.921 -5.787 1.334 1.00 5.55 N ATOM 0 H ARG B 6 11.457 -8.412 1.380 1.00 2.83 H new ATOM 0 HA ARG B 6 9.816 -6.154 2.227 1.00 2.56 H new ATOM 0 HB2 ARG B 6 11.765 -4.615 1.605 1.00 2.87 H new ATOM 0 HB3 ARG B 6 11.845 -5.399 3.170 1.00 2.87 H new ATOM 0 HG2 ARG B 6 13.409 -7.070 2.311 1.00 3.36 H new ATOM 0 HG3 ARG B 6 13.249 -6.438 0.685 1.00 3.36 H new ATOM 0 HD2 ARG B 6 14.271 -4.318 1.342 1.00 3.66 H new ATOM 0 HD3 ARG B 6 14.283 -4.797 3.028 1.00 3.66 H new ATOM 0 HE ARG B 6 15.761 -6.796 2.014 1.00 4.15 H new ATOM 0 HH11 ARG B 6 15.807 -3.377 1.117 1.00 4.92 H new ATOM 0 HH12 ARG B 6 17.538 -3.381 0.766 1.00 4.92 H new ATOM 0 HH21 ARG B 6 17.976 -6.776 1.579 1.00 5.55 H new ATOM 0 HH22 ARG B 6 18.757 -5.291 1.025 1.00 5.55 H new ATOM 85 N ASN B 7 9.439 -5.637 -0.159 1.00 2.19 N ATOM 86 CA ASN B 7 9.121 -5.392 -1.560 1.00 2.08 C ATOM 87 C ASN B 7 9.049 -3.887 -1.796 1.00 1.65 C ATOM 88 O ASN B 7 8.521 -3.409 -2.799 1.00 1.77 O ATOM 89 CB ASN B 7 7.792 -6.063 -1.929 1.00 2.41 C ATOM 90 CG ASN B 7 7.515 -6.048 -3.425 1.00 2.64 C ATOM 91 OD1 ASN B 7 8.560 -6.193 -4.228 1.00 3.41 O flip ATOM 92 ND2 ASN B 7 6.367 -5.927 -3.852 1.00 2.39 N flip ATOM 0 H ASN B 7 8.809 -5.180 0.500 1.00 2.19 H new ATOM 0 HA ASN B 7 9.899 -5.818 -2.193 1.00 2.08 H new ATOM 0 HB2 ASN B 7 7.802 -7.095 -1.577 1.00 2.41 H new ATOM 0 HB3 ASN B 7 6.979 -5.557 -1.409 1.00 2.41 H new ATOM 0 HD21 ASN B 7 5.590 -5.818 -3.201 1.00 2.39 H new ATOM 0 HD22 ASN B 7 6.193 -5.936 -4.857 1.00 2.39 H new ATOM 99 N LEU B 8 9.618 -3.147 -0.861 1.00 1.35 N ATOM 100 CA LEU B 8 9.530 -1.694 -0.873 1.00 1.05 C ATOM 101 C LEU B 8 10.765 -1.054 -1.492 1.00 0.94 C ATOM 102 O LEU B 8 10.944 0.160 -1.424 1.00 1.20 O ATOM 103 CB LEU B 8 9.300 -1.165 0.552 1.00 1.07 C ATOM 104 CG LEU B 8 10.272 -1.675 1.623 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.536 -0.826 1.673 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.589 -1.699 2.981 1.00 1.43 C ATOM 0 H LEU B 8 10.149 -3.529 -0.079 1.00 1.35 H new ATOM 0 HA LEU B 8 8.679 -1.419 -1.496 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.356 -0.077 0.528 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.286 -1.426 0.856 1.00 1.07 H new ATOM 0 HG LEU B 8 10.566 -2.691 1.358 1.00 1.19 H new ATOM 0 HD11 LEU B 8 12.204 -1.213 2.442 1.00 1.32 H new ATOM 0 HD12 LEU B 8 12.037 -0.862 0.706 1.00 1.32 H new ATOM 0 HD13 LEU B 8 11.273 0.205 1.907 1.00 1.32 H new ATOM 0 HD21 LEU B 8 10.288 -2.063 3.734 1.00 1.43 H new ATOM 0 HD22 LEU B 8 9.265 -0.692 3.243 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.723 -2.360 2.941 1.00 1.43 H new ATOM 118 N ASP B 9 11.604 -1.868 -2.110 1.00 0.94 N ATOM 119 CA ASP B 9 12.833 -1.372 -2.721 1.00 1.23 C ATOM 120 C ASP B 9 12.522 -0.575 -3.978 1.00 1.14 C ATOM 121 O ASP B 9 13.217 0.382 -4.312 1.00 1.47 O ATOM 122 CB ASP B 9 13.779 -2.531 -3.042 1.00 1.62 C ATOM 123 CG ASP B 9 14.234 -3.260 -1.798 1.00 2.10 C ATOM 124 OD1 ASP B 9 13.552 -4.224 -1.388 1.00 2.61 O ATOM 125 OD2 ASP B 9 15.270 -2.869 -1.220 1.00 2.46 O ATOM 0 H ASP B 9 11.460 -2.873 -2.204 1.00 0.94 H new ATOM 0 HA ASP B 9 13.327 -0.711 -2.009 1.00 1.23 H new ATOM 0 HB2 ASP B 9 13.278 -3.232 -3.709 1.00 1.62 H new ATOM 0 HB3 ASP B 9 14.649 -2.150 -3.576 1.00 1.62 H new ATOM 130 N GLU B 10 11.458 -0.967 -4.663 1.00 0.84 N ATOM 131 CA GLU B 10 10.996 -0.244 -5.843 1.00 0.80 C ATOM 132 C GLU B 10 10.009 0.843 -5.443 1.00 0.65 C ATOM 133 O GLU B 10 9.475 1.566 -6.287 1.00 0.75 O ATOM 134 CB GLU B 10 10.329 -1.197 -6.836 1.00 0.91 C ATOM 135 CG GLU B 10 11.250 -2.279 -7.370 1.00 1.39 C ATOM 136 CD GLU B 10 10.582 -3.117 -8.439 1.00 2.01 C ATOM 137 OE1 GLU B 10 10.581 -2.702 -9.615 1.00 2.28 O ATOM 138 OE2 GLU B 10 10.072 -4.206 -8.115 1.00 2.67 O ATOM 0 H GLU B 10 10.896 -1.783 -4.423 1.00 0.84 H new ATOM 0 HA GLU B 10 11.863 0.213 -6.320 1.00 0.80 H new ATOM 0 HB2 GLU B 10 9.474 -1.669 -6.352 1.00 0.91 H new ATOM 0 HB3 GLU B 10 9.941 -0.618 -7.674 1.00 0.91 H new ATOM 0 HG2 GLU B 10 12.150 -1.819 -7.779 1.00 1.39 H new ATOM 0 HG3 GLU B 10 11.566 -2.923 -6.550 1.00 1.39 H new ATOM 145 N CYS B 11 9.765 0.943 -4.149 1.00 0.50 N ATOM 146 CA CYS B 11 8.793 1.879 -3.626 1.00 0.37 C ATOM 147 C CYS B 11 9.495 3.078 -2.992 1.00 0.30 C ATOM 148 O CYS B 11 9.804 3.071 -1.797 1.00 0.30 O ATOM 149 CB CYS B 11 7.928 1.152 -2.595 1.00 0.34 C ATOM 150 SG CYS B 11 6.566 2.118 -1.916 1.00 0.26 S ATOM 0 H CYS B 11 10.232 0.381 -3.437 1.00 0.50 H new ATOM 0 HA CYS B 11 8.165 2.253 -4.434 1.00 0.37 H new ATOM 0 HB2 CYS B 11 7.520 0.253 -3.057 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.566 0.827 -1.774 1.00 0.34 H new ATOM 155 N GLU B 12 9.739 4.111 -3.790 1.00 0.31 N ATOM 156 CA GLU B 12 10.337 5.337 -3.278 1.00 0.32 C ATOM 157 C GLU B 12 9.378 6.058 -2.353 1.00 0.24 C ATOM 158 O GLU B 12 9.797 6.728 -1.410 1.00 0.27 O ATOM 159 CB GLU B 12 10.764 6.276 -4.406 1.00 0.45 C ATOM 160 CG GLU B 12 11.923 5.759 -5.246 1.00 1.12 C ATOM 161 CD GLU B 12 12.516 6.836 -6.127 1.00 1.78 C ATOM 162 OE1 GLU B 12 11.884 7.199 -7.139 1.00 2.54 O ATOM 163 OE2 GLU B 12 13.618 7.331 -5.812 1.00 2.04 O ATOM 0 H GLU B 12 9.533 4.124 -4.789 1.00 0.31 H new ATOM 0 HA GLU B 12 11.227 5.047 -2.720 1.00 0.32 H new ATOM 0 HB2 GLU B 12 9.909 6.454 -5.058 1.00 0.45 H new ATOM 0 HB3 GLU B 12 11.043 7.238 -3.976 1.00 0.45 H new ATOM 0 HG2 GLU B 12 12.697 5.363 -4.589 1.00 1.12 H new ATOM 0 HG3 GLU B 12 11.579 4.932 -5.868 1.00 1.12 H new ATOM 170 N VAL B 13 8.087 5.903 -2.614 1.00 0.23 N ATOM 171 CA VAL B 13 7.071 6.602 -1.852 1.00 0.22 C ATOM 172 C VAL B 13 7.109 6.187 -0.379 1.00 0.19 C ATOM 173 O VAL B 13 6.801 6.985 0.500 1.00 0.22 O ATOM 174 CB VAL B 13 5.658 6.403 -2.455 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.237 4.950 -2.430 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.632 7.257 -1.734 1.00 0.81 C ATOM 0 H VAL B 13 7.722 5.298 -3.349 1.00 0.23 H new ATOM 0 HA VAL B 13 7.296 7.667 -1.909 1.00 0.22 H new ATOM 0 HB VAL B 13 5.708 6.721 -3.496 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.241 4.852 -2.861 1.00 0.64 H new ATOM 0 HG12 VAL B 13 5.943 4.356 -3.010 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.223 4.593 -1.400 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.649 7.098 -2.178 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.604 6.980 -0.680 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.905 8.308 -1.825 1.00 0.81 H new ATOM 186 N CYS B 14 7.526 4.952 -0.105 1.00 0.20 N ATOM 187 CA CYS B 14 7.719 4.510 1.275 1.00 0.22 C ATOM 188 C CYS B 14 8.824 5.317 1.940 1.00 0.22 C ATOM 189 O CYS B 14 8.715 5.713 3.099 1.00 0.28 O ATOM 190 CB CYS B 14 8.064 3.024 1.338 1.00 0.29 C ATOM 191 SG CYS B 14 6.681 1.968 1.819 1.00 0.37 S ATOM 0 H CYS B 14 7.735 4.247 -0.812 1.00 0.20 H new ATOM 0 HA CYS B 14 6.781 4.671 1.807 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.429 2.705 0.362 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.880 2.881 2.046 1.00 0.29 H new ATOM 196 N ARG B 15 9.872 5.580 1.179 1.00 0.22 N ATOM 197 CA ARG B 15 11.015 6.337 1.673 1.00 0.28 C ATOM 198 C ARG B 15 10.635 7.798 1.850 1.00 0.26 C ATOM 199 O ARG B 15 11.137 8.489 2.737 1.00 0.32 O ATOM 200 CB ARG B 15 12.182 6.209 0.701 1.00 0.38 C ATOM 201 CG ARG B 15 12.622 4.772 0.480 1.00 1.13 C ATOM 202 CD ARG B 15 13.611 4.656 -0.665 1.00 1.15 C ATOM 203 NE ARG B 15 14.872 5.347 -0.388 1.00 1.70 N ATOM 204 CZ ARG B 15 15.935 5.297 -1.191 1.00 1.95 C ATOM 205 NH1 ARG B 15 15.887 4.593 -2.316 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.045 5.949 -0.871 1.00 2.84 N ATOM 0 H ARG B 15 9.957 5.279 0.208 1.00 0.22 H new ATOM 0 HA ARG B 15 11.317 5.935 2.640 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.899 6.647 -0.256 1.00 0.38 H new ATOM 0 HB3 ARG B 15 13.026 6.787 1.078 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.076 4.386 1.393 1.00 1.13 H new ATOM 0 HG3 ARG B 15 11.750 4.153 0.271 1.00 1.13 H new ATOM 0 HD2 ARG B 15 13.813 3.603 -0.861 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.165 5.069 -1.570 1.00 1.15 H new ATOM 0 HE ARG B 15 14.941 5.898 0.468 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.036 4.090 -2.567 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.701 4.556 -2.929 1.00 1.61 H new ATOM 0 HH21 ARG B 15 17.087 6.491 -0.008 1.00 2.84 H new ATOM 0 HH22 ARG B 15 17.856 5.908 -1.488 1.00 2.84 H new ATOM 220 N ASP B 16 9.743 8.252 0.985 1.00 0.24 N ATOM 221 CA ASP B 16 9.200 9.604 1.050 1.00 0.31 C ATOM 222 C ASP B 16 8.271 9.765 2.257 1.00 0.35 C ATOM 223 O ASP B 16 7.920 10.878 2.642 1.00 0.50 O ATOM 224 CB ASP B 16 8.456 9.911 -0.254 1.00 0.36 C ATOM 225 CG ASP B 16 7.941 11.334 -0.338 1.00 1.14 C ATOM 226 OD1 ASP B 16 8.762 12.263 -0.475 1.00 1.16 O ATOM 227 OD2 ASP B 16 6.708 11.530 -0.279 1.00 2.12 O ATOM 0 H ASP B 16 9.373 7.694 0.215 1.00 0.24 H new ATOM 0 HA ASP B 16 10.020 10.312 1.172 1.00 0.31 H new ATOM 0 HB2 ASP B 16 9.123 9.725 -1.096 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.616 9.223 -0.354 1.00 0.36 H new ATOM 232 N GLY B 17 7.898 8.645 2.867 1.00 0.30 N ATOM 233 CA GLY B 17 7.042 8.685 4.041 1.00 0.37 C ATOM 234 C GLY B 17 5.586 8.410 3.720 1.00 0.43 C ATOM 235 O GLY B 17 4.699 8.707 4.522 1.00 0.70 O ATOM 0 H GLY B 17 8.173 7.709 2.570 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.394 7.951 4.766 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.126 9.664 4.512 1.00 0.37 H new ATOM 239 N GLY B 18 5.343 7.844 2.546 1.00 0.29 N ATOM 240 CA GLY B 18 3.990 7.545 2.122 1.00 0.44 C ATOM 241 C GLY B 18 3.330 6.472 2.958 1.00 0.35 C ATOM 242 O GLY B 18 3.983 5.531 3.411 1.00 0.47 O ATOM 0 H GLY B 18 6.066 7.585 1.875 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.391 8.454 2.170 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.004 7.228 1.079 1.00 0.44 H new ATOM 246 N GLU B 19 2.032 6.619 3.147 1.00 0.34 N ATOM 247 CA GLU B 19 1.254 5.681 3.941 1.00 0.38 C ATOM 248 C GLU B 19 0.721 4.541 3.085 1.00 0.31 C ATOM 249 O GLU B 19 0.696 4.626 1.855 1.00 0.36 O ATOM 250 CB GLU B 19 0.095 6.404 4.632 1.00 0.56 C ATOM 251 CG GLU B 19 0.522 7.204 5.855 1.00 0.77 C ATOM 252 CD GLU B 19 1.108 6.332 6.946 1.00 1.52 C ATOM 253 OE1 GLU B 19 0.331 5.741 7.727 1.00 1.89 O ATOM 254 OE2 GLU B 19 2.350 6.229 7.030 1.00 2.31 O ATOM 0 H GLU B 19 1.487 7.388 2.757 1.00 0.34 H new ATOM 0 HA GLU B 19 1.914 5.257 4.698 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.382 7.075 3.917 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.654 5.671 4.931 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.258 7.951 5.557 1.00 0.77 H new ATOM 0 HG3 GLU B 19 -0.338 7.744 6.250 1.00 0.77 H new ATOM 261 N LEU B 20 0.302 3.482 3.755 1.00 0.34 N ATOM 262 CA LEU B 20 -0.252 2.313 3.097 1.00 0.30 C ATOM 263 C LEU B 20 -1.758 2.276 3.263 1.00 0.29 C ATOM 264 O LEU B 20 -2.274 2.461 4.365 1.00 0.36 O ATOM 265 CB LEU B 20 0.354 1.040 3.683 1.00 0.34 C ATOM 266 CG LEU B 20 1.701 0.626 3.096 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.392 -0.370 4.010 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.509 0.019 1.715 1.00 0.54 C ATOM 0 H LEU B 20 0.337 3.409 4.772 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.011 2.372 2.036 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.471 1.175 4.758 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.352 0.222 3.540 1.00 0.34 H new ATOM 0 HG LEU B 20 2.328 1.513 3.007 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.351 -0.656 3.578 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.555 0.085 4.987 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.766 -1.256 4.122 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.477 -0.272 1.308 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.868 -0.859 1.790 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.044 0.753 1.057 1.00 0.54 H new ATOM 280 N PHE B 21 -2.460 2.036 2.170 1.00 0.28 N ATOM 281 CA PHE B 21 -3.906 1.937 2.205 1.00 0.32 C ATOM 282 C PHE B 21 -4.320 0.501 1.915 1.00 0.27 C ATOM 283 O PHE B 21 -5.218 0.230 1.118 1.00 0.31 O ATOM 284 CB PHE B 21 -4.522 2.924 1.203 1.00 0.42 C ATOM 285 CG PHE B 21 -4.181 4.353 1.537 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.920 5.055 2.478 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.100 4.986 0.936 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.590 6.354 2.811 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.770 6.287 1.264 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.513 6.969 2.204 1.00 0.95 C ATOM 0 H PHE B 21 -2.050 1.906 1.245 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.276 2.202 3.195 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.166 2.691 0.199 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.605 2.802 1.193 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.764 4.580 2.956 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.510 4.455 0.204 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -5.174 6.888 3.546 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -1.931 6.769 0.785 1.00 0.88 H new ATOM 0 HZ PHE B 21 -3.253 7.984 2.466 1.00 0.95 H new ATOM 300 N CYS B 22 -3.608 -0.418 2.552 1.00 0.22 N ATOM 301 CA CYS B 22 -3.870 -1.839 2.410 1.00 0.20 C ATOM 302 C CYS B 22 -3.671 -2.576 3.730 1.00 0.22 C ATOM 303 O CYS B 22 -3.037 -2.061 4.651 1.00 0.28 O ATOM 304 CB CYS B 22 -2.938 -2.428 1.348 1.00 0.25 C ATOM 305 SG CYS B 22 -3.620 -2.408 -0.337 1.00 0.61 S ATOM 0 H CYS B 22 -2.835 -0.198 3.180 1.00 0.22 H new ATOM 0 HA CYS B 22 -4.909 -1.964 2.105 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.001 -1.872 1.355 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -2.701 -3.457 1.619 1.00 0.25 H new ATOM 310 N CYS B 23 -4.224 -3.786 3.808 1.00 0.22 N ATOM 311 CA CYS B 23 -3.990 -4.671 4.946 1.00 0.28 C ATOM 312 C CYS B 23 -2.567 -5.213 4.861 1.00 0.25 C ATOM 313 O CYS B 23 -1.946 -5.096 3.807 1.00 0.27 O ATOM 314 CB CYS B 23 -4.975 -5.844 4.924 1.00 0.44 C ATOM 315 SG CYS B 23 -6.678 -5.380 4.555 1.00 0.96 S ATOM 0 H CYS B 23 -4.839 -4.176 3.094 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.131 -4.110 5.870 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -4.640 -6.570 4.183 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -4.949 -6.343 5.893 1.00 0.44 H new ATOM 320 N ASP B 24 -2.057 -5.809 5.932 1.00 0.29 N ATOM 321 CA ASP B 24 -0.696 -6.354 5.915 1.00 0.36 C ATOM 322 C ASP B 24 -0.517 -7.337 4.762 1.00 0.38 C ATOM 323 O ASP B 24 0.451 -7.246 4.000 1.00 0.40 O ATOM 324 CB ASP B 24 -0.352 -7.043 7.237 1.00 0.45 C ATOM 325 CG ASP B 24 1.050 -7.620 7.227 1.00 0.92 C ATOM 326 OD1 ASP B 24 2.021 -6.839 7.325 1.00 1.44 O ATOM 327 OD2 ASP B 24 1.189 -8.857 7.124 1.00 1.15 O ATOM 0 H ASP B 24 -2.554 -5.929 6.815 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.015 -5.514 5.776 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -0.444 -6.327 8.054 1.00 0.45 H new ATOM 0 HB3 ASP B 24 -1.071 -7.840 7.429 1.00 0.45 H new ATOM 332 N THR B 25 -1.469 -8.253 4.617 1.00 0.42 N ATOM 333 CA THR B 25 -1.425 -9.237 3.550 1.00 0.46 C ATOM 334 C THR B 25 -1.530 -8.560 2.182 1.00 0.35 C ATOM 335 O THR B 25 -0.753 -8.850 1.277 1.00 0.37 O ATOM 336 CB THR B 25 -2.558 -10.264 3.700 1.00 0.59 C ATOM 337 OG1 THR B 25 -2.605 -10.738 5.053 1.00 0.72 O ATOM 338 CG2 THR B 25 -2.360 -11.442 2.753 1.00 0.64 C ATOM 0 H THR B 25 -2.281 -8.331 5.229 1.00 0.42 H new ATOM 0 HA THR B 25 -0.468 -9.754 3.621 1.00 0.46 H new ATOM 0 HB THR B 25 -3.498 -9.774 3.447 1.00 0.59 H new ATOM 0 HG1 THR B 25 -3.330 -11.391 5.146 1.00 0.72 H new ATOM 0 HG21 THR B 25 -3.176 -12.153 2.881 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.349 -11.083 1.724 1.00 0.64 H new ATOM 0 HG23 THR B 25 -1.413 -11.933 2.976 1.00 0.64 H new ATOM 346 N CYS B 26 -2.484 -7.641 2.047 1.00 0.30 N ATOM 347 CA CYS B 26 -2.695 -6.934 0.786 1.00 0.28 C ATOM 348 C CYS B 26 -1.463 -6.105 0.413 1.00 0.22 C ATOM 349 O CYS B 26 -1.040 -6.087 -0.741 1.00 0.25 O ATOM 350 CB CYS B 26 -3.945 -6.046 0.885 1.00 0.41 C ATOM 351 SG CYS B 26 -5.440 -6.961 1.329 1.00 0.59 S ATOM 0 H CYS B 26 -3.122 -7.369 2.795 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.852 -7.668 -0.004 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.771 -5.267 1.627 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.104 -5.546 -0.071 1.00 0.41 H new ATOM 356 N SER B 27 -0.880 -5.447 1.407 1.00 0.19 N ATOM 357 CA SER B 27 0.325 -4.649 1.212 1.00 0.20 C ATOM 358 C SER B 27 1.518 -5.535 0.864 1.00 0.24 C ATOM 359 O SER B 27 2.468 -5.097 0.223 1.00 0.33 O ATOM 360 CB SER B 27 0.627 -3.842 2.474 1.00 0.24 C ATOM 361 OG SER B 27 1.822 -3.094 2.336 1.00 1.21 O ATOM 0 H SER B 27 -1.226 -5.451 2.366 1.00 0.19 H new ATOM 0 HA SER B 27 0.151 -3.967 0.380 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.204 -3.168 2.684 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.714 -4.516 3.326 1.00 0.24 H new ATOM 0 HG SER B 27 2.324 -3.122 3.177 1.00 1.21 H new ATOM 367 N ARG B 28 1.468 -6.783 1.297 1.00 0.23 N ATOM 368 CA ARG B 28 2.537 -7.724 1.020 1.00 0.29 C ATOM 369 C ARG B 28 2.457 -8.213 -0.422 1.00 0.25 C ATOM 370 O ARG B 28 3.468 -8.565 -1.027 1.00 0.32 O ATOM 371 CB ARG B 28 2.454 -8.896 2.001 1.00 0.41 C ATOM 372 CG ARG B 28 3.465 -10.000 1.749 1.00 1.16 C ATOM 373 CD ARG B 28 3.333 -11.103 2.784 1.00 1.29 C ATOM 374 NE ARG B 28 4.151 -12.272 2.466 1.00 1.92 N ATOM 375 CZ ARG B 28 4.446 -13.228 3.345 1.00 2.37 C ATOM 376 NH1 ARG B 28 4.054 -13.118 4.610 1.00 2.25 N ATOM 377 NH2 ARG B 28 5.145 -14.287 2.960 1.00 3.35 N ATOM 0 H ARG B 28 0.697 -7.168 1.843 1.00 0.23 H new ATOM 0 HA ARG B 28 3.498 -7.225 1.150 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.594 -8.517 3.013 1.00 0.41 H new ATOM 0 HB3 ARG B 28 1.451 -9.321 1.955 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.317 -10.413 0.751 1.00 1.16 H new ATOM 0 HG3 ARG B 28 4.474 -9.588 1.777 1.00 1.16 H new ATOM 0 HD2 ARG B 28 3.623 -10.716 3.761 1.00 1.29 H new ATOM 0 HD3 ARG B 28 2.288 -11.404 2.858 1.00 1.29 H new ATOM 0 HE ARG B 28 4.516 -12.360 1.518 1.00 1.92 H new ATOM 0 HH11 ARG B 28 3.525 -12.299 4.911 1.00 2.25 H new ATOM 0 HH12 ARG B 28 4.282 -13.852 5.280 1.00 2.25 H new ATOM 0 HH21 ARG B 28 5.456 -14.368 1.992 1.00 3.35 H new ATOM 0 HH22 ARG B 28 5.372 -15.020 3.632 1.00 3.35 H new ATOM 391 N VAL B 29 1.253 -8.209 -0.979 1.00 0.21 N ATOM 392 CA VAL B 29 1.048 -8.692 -2.337 1.00 0.22 C ATOM 393 C VAL B 29 1.094 -7.549 -3.351 1.00 0.20 C ATOM 394 O VAL B 29 1.816 -7.625 -4.347 1.00 0.24 O ATOM 395 CB VAL B 29 -0.290 -9.451 -2.479 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.435 -10.042 -3.873 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.403 -10.547 -1.432 1.00 0.30 C ATOM 0 H VAL B 29 0.408 -7.878 -0.514 1.00 0.21 H new ATOM 0 HA VAL B 29 1.865 -9.383 -2.546 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.097 -8.735 -2.322 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.385 -10.571 -3.947 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.407 -9.242 -4.612 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.383 -10.738 -4.060 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.353 -11.068 -1.551 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.417 -11.255 -1.556 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.354 -10.106 -0.437 1.00 0.30 H new ATOM 407 N PHE B 30 0.349 -6.480 -3.083 1.00 0.18 N ATOM 408 CA PHE B 30 0.214 -5.382 -4.038 1.00 0.21 C ATOM 409 C PHE B 30 0.833 -4.106 -3.482 1.00 0.18 C ATOM 410 O PHE B 30 0.262 -3.031 -3.629 1.00 0.21 O ATOM 411 CB PHE B 30 -1.264 -5.109 -4.356 1.00 0.25 C ATOM 412 CG PHE B 30 -2.069 -6.326 -4.722 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.878 -6.977 -5.933 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.034 -6.811 -3.851 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.631 -8.088 -6.263 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.787 -7.921 -4.178 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.585 -8.560 -5.384 1.00 0.53 C ATOM 0 H PHE B 30 -0.170 -6.350 -2.214 1.00 0.18 H new ATOM 0 HA PHE B 30 0.734 -5.678 -4.949 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.725 -4.633 -3.490 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.318 -4.395 -5.178 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.133 -6.612 -6.625 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.198 -6.314 -2.906 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.473 -8.587 -7.208 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.534 -8.289 -3.490 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.173 -9.429 -5.640 1.00 0.53 H new ATOM 427 N HIS B 31 2.003 -4.230 -2.861 1.00 0.18 N ATOM 428 CA HIS B 31 2.642 -3.109 -2.165 1.00 0.19 C ATOM 429 C HIS B 31 2.663 -1.838 -3.008 1.00 0.22 C ATOM 430 O HIS B 31 2.222 -0.790 -2.558 1.00 0.25 O ATOM 431 CB HIS B 31 4.070 -3.489 -1.764 1.00 0.23 C ATOM 432 CG HIS B 31 4.785 -2.451 -0.938 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.502 -2.197 0.385 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.832 -1.643 -1.259 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.368 -1.266 0.821 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.199 -0.897 -0.140 1.00 0.32 N ATOM 0 H HIS B 31 2.533 -5.100 -2.824 1.00 0.18 H new ATOM 0 HA HIS B 31 2.048 -2.900 -1.275 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.040 -4.423 -1.203 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.649 -3.678 -2.668 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.766 -2.637 0.937 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.304 -1.588 -2.229 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.383 -0.870 1.826 1.00 0.31 H new ATOM 444 N GLU B 32 3.110 -1.954 -4.249 1.00 0.27 N ATOM 445 CA GLU B 32 3.318 -0.784 -5.095 1.00 0.34 C ATOM 446 C GLU B 32 1.995 -0.100 -5.415 1.00 0.35 C ATOM 447 O GLU B 32 1.898 1.127 -5.396 1.00 0.41 O ATOM 448 CB GLU B 32 4.021 -1.185 -6.391 1.00 0.42 C ATOM 449 CG GLU B 32 5.448 -1.674 -6.196 1.00 0.77 C ATOM 450 CD GLU B 32 6.054 -2.214 -7.473 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.510 -1.413 -8.311 1.00 1.50 O ATOM 452 OE2 GLU B 32 6.072 -3.451 -7.646 1.00 2.31 O ATOM 0 H GLU B 32 3.336 -2.844 -4.694 1.00 0.27 H new ATOM 0 HA GLU B 32 3.947 -0.081 -4.549 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.442 -1.970 -6.878 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.030 -0.330 -7.067 1.00 0.42 H new ATOM 0 HG2 GLU B 32 6.062 -0.854 -5.824 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.461 -2.453 -5.434 1.00 0.77 H new ATOM 459 N ASP B 33 0.976 -0.899 -5.684 1.00 0.32 N ATOM 460 CA ASP B 33 -0.334 -0.371 -6.041 1.00 0.36 C ATOM 461 C ASP B 33 -1.075 0.099 -4.792 1.00 0.33 C ATOM 462 O ASP B 33 -1.923 0.987 -4.855 1.00 0.39 O ATOM 463 CB ASP B 33 -1.154 -1.439 -6.766 1.00 0.38 C ATOM 464 CG ASP B 33 -2.288 -0.851 -7.587 1.00 1.02 C ATOM 465 OD1 ASP B 33 -3.367 -0.593 -7.009 1.00 1.80 O ATOM 466 OD2 ASP B 33 -2.115 -0.636 -8.804 1.00 1.51 O ATOM 0 H ASP B 33 1.029 -1.917 -5.662 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.196 0.480 -6.707 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -0.498 -2.013 -7.420 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -1.564 -2.135 -6.034 1.00 0.38 H new ATOM 471 N CYS B 34 -0.715 -0.482 -3.650 1.00 0.27 N ATOM 472 CA CYS B 34 -1.365 -0.172 -2.377 1.00 0.30 C ATOM 473 C CYS B 34 -0.986 1.214 -1.859 1.00 0.44 C ATOM 474 O CYS B 34 -1.531 1.686 -0.858 1.00 0.65 O ATOM 475 CB CYS B 34 -1.018 -1.240 -1.335 1.00 0.33 C ATOM 476 SG CYS B 34 -1.996 -2.770 -1.493 1.00 1.14 S ATOM 0 H CYS B 34 0.029 -1.176 -3.580 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.441 -0.170 -2.551 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.040 -1.486 -1.420 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.170 -0.825 -0.339 1.00 0.33 H new ATOM 481 N HIS B 35 -0.042 1.856 -2.530 1.00 0.39 N ATOM 482 CA HIS B 35 0.333 3.225 -2.196 1.00 0.50 C ATOM 483 C HIS B 35 -0.370 4.214 -3.116 1.00 0.65 C ATOM 484 O HIS B 35 -0.379 5.416 -2.863 1.00 0.78 O ATOM 485 CB HIS B 35 1.844 3.418 -2.312 1.00 0.43 C ATOM 486 CG HIS B 35 2.622 2.737 -1.234 1.00 0.37 C ATOM 487 ND1 HIS B 35 2.989 3.335 -0.048 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.094 1.472 -1.177 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.671 2.432 0.668 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.759 1.277 0.024 1.00 0.32 N ATOM 0 H HIS B 35 0.479 1.453 -3.309 1.00 0.39 H new ATOM 0 HA HIS B 35 0.027 3.410 -1.166 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.176 3.042 -3.280 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.068 4.485 -2.291 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.779 4.293 0.234 1.00 0.37 H new ATOM 0 HD2 HIS B 35 2.972 0.727 -1.949 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.094 2.620 1.644 1.00 0.35 H new ATOM 498 N ILE B 36 -0.969 3.696 -4.178 1.00 0.84 N ATOM 499 CA ILE B 36 -1.524 4.535 -5.228 1.00 1.05 C ATOM 500 C ILE B 36 -3.049 4.432 -5.273 1.00 1.43 C ATOM 501 O ILE B 36 -3.593 3.330 -5.312 1.00 1.74 O ATOM 502 CB ILE B 36 -0.957 4.120 -6.606 1.00 1.38 C ATOM 503 CG1 ILE B 36 0.575 4.165 -6.589 1.00 1.29 C ATOM 504 CG2 ILE B 36 -1.510 5.014 -7.709 1.00 1.85 C ATOM 505 CD1 ILE B 36 1.215 3.640 -7.859 1.00 1.59 C ATOM 0 H ILE B 36 -1.083 2.695 -4.335 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.243 5.564 -5.004 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.270 3.096 -6.812 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.898 5.194 -6.429 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.937 3.582 -5.742 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -1.098 4.704 -8.669 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -2.596 4.929 -7.736 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -1.232 6.049 -7.512 1.00 1.85 H new ATOM 0 HD11 ILE B 36 2.300 3.703 -7.773 1.00 1.59 H new ATOM 0 HD12 ILE B 36 0.923 2.601 -8.011 1.00 1.59 H new ATOM 0 HD13 ILE B 36 0.883 4.238 -8.708 1.00 1.59 H new ATOM 517 N PRO B 37 -3.772 5.565 -5.251 1.00 1.52 N ATOM 518 CA PRO B 37 -3.205 6.896 -5.041 1.00 1.26 C ATOM 519 C PRO B 37 -3.217 7.285 -3.562 1.00 1.31 C ATOM 520 O PRO B 37 -4.139 6.916 -2.829 1.00 1.67 O ATOM 521 CB PRO B 37 -4.168 7.779 -5.831 1.00 1.57 C ATOM 522 CG PRO B 37 -5.498 7.109 -5.688 1.00 1.96 C ATOM 523 CD PRO B 37 -5.229 5.634 -5.473 1.00 2.02 C ATOM 0 HA PRO B 37 -2.163 6.975 -5.352 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.191 8.794 -5.435 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -3.871 7.852 -6.877 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -6.052 7.527 -4.847 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.106 7.264 -6.579 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.782 5.248 -4.616 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.529 5.043 -6.338 1.00 2.02 H new ATOM 531 N PRO B 38 -2.193 8.004 -3.086 1.00 1.27 N ATOM 532 CA PRO B 38 -2.170 8.481 -1.705 1.00 1.71 C ATOM 533 C PRO B 38 -3.309 9.460 -1.439 1.00 1.99 C ATOM 534 O PRO B 38 -3.511 10.406 -2.203 1.00 1.85 O ATOM 535 CB PRO B 38 -0.814 9.188 -1.575 1.00 1.88 C ATOM 536 CG PRO B 38 -0.001 8.694 -2.728 1.00 1.65 C ATOM 537 CD PRO B 38 -0.983 8.388 -3.828 1.00 1.19 C ATOM 0 HA PRO B 38 -2.297 7.670 -0.988 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -0.930 10.271 -1.611 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -0.335 8.950 -0.625 1.00 1.88 H new ATOM 0 HG2 PRO B 38 0.720 9.446 -3.047 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.566 7.805 -2.453 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.158 9.254 -4.467 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.631 7.582 -4.472 1.00 1.19 H new ATOM 545 N VAL B 39 -4.055 9.226 -0.366 1.00 2.53 N ATOM 546 CA VAL B 39 -5.144 10.114 0.008 1.00 2.92 C ATOM 547 C VAL B 39 -4.584 11.345 0.707 1.00 2.94 C ATOM 548 O VAL B 39 -4.392 11.353 1.926 1.00 3.39 O ATOM 549 CB VAL B 39 -6.171 9.420 0.928 1.00 3.68 C ATOM 550 CG1 VAL B 39 -7.368 10.326 1.173 1.00 4.52 C ATOM 551 CG2 VAL B 39 -6.623 8.092 0.337 1.00 3.96 C ATOM 0 H VAL B 39 -3.925 8.430 0.258 1.00 2.53 H new ATOM 0 HA VAL B 39 -5.662 10.403 -0.907 1.00 2.92 H new ATOM 0 HB VAL B 39 -5.685 9.220 1.883 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -8.081 9.819 1.824 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -7.035 11.248 1.649 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -7.847 10.560 0.223 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -7.346 7.624 1.005 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -7.085 8.265 -0.635 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -5.762 7.435 0.217 1.00 3.96 H new ATOM 561 N GLU B 40 -4.313 12.376 -0.075 1.00 2.65 N ATOM 562 CA GLU B 40 -3.665 13.574 0.432 1.00 2.74 C ATOM 563 C GLU B 40 -4.666 14.483 1.132 1.00 3.10 C ATOM 564 O GLU B 40 -5.075 15.515 0.596 1.00 3.45 O ATOM 565 CB GLU B 40 -2.964 14.312 -0.706 1.00 2.44 C ATOM 566 CG GLU B 40 -1.938 13.455 -1.429 1.00 2.64 C ATOM 567 CD GLU B 40 -0.767 13.065 -0.546 1.00 2.87 C ATOM 568 OE1 GLU B 40 -0.974 12.361 0.466 1.00 3.47 O ATOM 569 OE2 GLU B 40 0.373 13.462 -0.861 1.00 2.98 O ATOM 0 H GLU B 40 -4.533 12.407 -1.070 1.00 2.65 H new ATOM 0 HA GLU B 40 -2.918 13.277 1.168 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -3.710 14.656 -1.422 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -2.472 15.199 -0.307 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -2.423 12.552 -1.800 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -1.566 13.998 -2.298 1.00 2.64 H new ATOM 576 N ALA B 41 -5.051 14.066 2.334 1.00 3.25 N ATOM 577 CA ALA B 41 -6.006 14.790 3.170 1.00 3.66 C ATOM 578 C ALA B 41 -6.226 14.024 4.465 1.00 3.50 C ATOM 579 O ALA B 41 -6.336 14.606 5.545 1.00 3.77 O ATOM 580 CB ALA B 41 -7.332 14.976 2.447 1.00 4.09 C ATOM 0 H ALA B 41 -4.706 13.206 2.761 1.00 3.25 H new ATOM 0 HA ALA B 41 -5.598 15.777 3.390 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -8.025 15.518 3.091 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -7.170 15.543 1.530 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -7.752 14.001 2.201 1.00 4.09 H new ATOM 586 N GLU B 42 -6.286 12.710 4.335 1.00 3.29 N ATOM 587 CA GLU B 42 -6.487 11.819 5.463 1.00 3.23 C ATOM 588 C GLU B 42 -5.858 10.460 5.172 1.00 2.80 C ATOM 589 O GLU B 42 -6.533 9.517 4.751 1.00 3.07 O ATOM 590 CB GLU B 42 -7.977 11.675 5.774 1.00 3.77 C ATOM 591 CG GLU B 42 -8.848 11.501 4.540 1.00 4.31 C ATOM 592 CD GLU B 42 -10.293 11.232 4.884 1.00 4.93 C ATOM 593 OE1 GLU B 42 -11.059 12.205 5.050 1.00 5.32 O ATOM 594 OE2 GLU B 42 -10.677 10.047 4.980 1.00 5.23 O ATOM 0 H GLU B 42 -6.196 12.230 3.440 1.00 3.29 H new ATOM 0 HA GLU B 42 -6.001 12.245 6.341 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -8.120 10.818 6.432 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -8.311 12.556 6.322 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -8.786 12.399 3.926 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -8.462 10.677 3.940 1.00 4.31 H new ATOM 601 N ARG B 43 -4.554 10.376 5.376 1.00 2.49 N ATOM 602 CA ARG B 43 -3.815 9.148 5.134 1.00 2.34 C ATOM 603 C ARG B 43 -4.090 8.129 6.232 1.00 2.04 C ATOM 604 O ARG B 43 -3.267 7.911 7.119 1.00 2.30 O ATOM 605 CB ARG B 43 -2.316 9.420 5.048 1.00 2.80 C ATOM 606 CG ARG B 43 -1.894 10.237 3.839 1.00 3.35 C ATOM 607 CD ARG B 43 -0.381 10.313 3.751 1.00 4.31 C ATOM 608 NE ARG B 43 0.086 10.898 2.497 1.00 4.98 N ATOM 609 CZ ARG B 43 1.365 10.928 2.131 1.00 5.90 C ATOM 610 NH1 ARG B 43 2.300 10.465 2.952 1.00 6.19 N ATOM 611 NH2 ARG B 43 1.709 11.445 0.961 1.00 6.74 N ATOM 0 H ARG B 43 -3.981 11.151 5.711 1.00 2.49 H new ATOM 0 HA ARG B 43 -4.152 8.742 4.180 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -2.002 9.942 5.952 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -1.787 8.467 5.030 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -2.295 9.787 2.931 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -2.311 11.242 3.908 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -0.003 10.904 4.585 1.00 4.31 H new ATOM 0 HD3 ARG B 43 0.035 9.311 3.856 1.00 4.31 H new ATOM 0 HE ARG B 43 -0.606 11.306 1.868 1.00 4.98 H new ATOM 0 HH11 ARG B 43 2.038 10.087 3.862 1.00 6.19 H new ATOM 0 HH12 ARG B 43 3.281 10.487 2.673 1.00 6.19 H new ATOM 0 HH21 ARG B 43 0.993 11.821 0.339 1.00 6.74 H new ATOM 0 HH22 ARG B 43 2.690 11.467 0.682 1.00 6.74 H new ATOM 625 N THR B 44 -5.250 7.510 6.155 1.00 1.74 N ATOM 626 CA THR B 44 -5.672 6.540 7.142 1.00 1.49 C ATOM 627 C THR B 44 -5.365 5.120 6.671 1.00 1.26 C ATOM 628 O THR B 44 -5.912 4.670 5.663 1.00 1.13 O ATOM 629 CB THR B 44 -7.182 6.678 7.409 1.00 1.47 C ATOM 630 OG1 THR B 44 -7.903 6.560 6.172 1.00 1.56 O ATOM 631 CG2 THR B 44 -7.498 8.018 8.063 1.00 1.71 C ATOM 0 H THR B 44 -5.926 7.666 5.407 1.00 1.74 H new ATOM 0 HA THR B 44 -5.122 6.731 8.063 1.00 1.49 H new ATOM 0 HB THR B 44 -7.487 5.883 8.089 1.00 1.47 H new ATOM 0 HG1 THR B 44 -7.468 5.891 5.603 1.00 1.56 H new ATOM 0 HG21 THR B 44 -8.571 8.092 8.242 1.00 1.71 H new ATOM 0 HG22 THR B 44 -6.966 8.094 9.011 1.00 1.71 H new ATOM 0 HG23 THR B 44 -7.183 8.828 7.404 1.00 1.71 H new ATOM 639 N PRO B 45 -4.480 4.395 7.380 1.00 1.32 N ATOM 640 CA PRO B 45 -4.120 3.014 7.024 1.00 1.21 C ATOM 641 C PRO B 45 -5.273 2.035 7.237 1.00 1.05 C ATOM 642 O PRO B 45 -5.194 0.871 6.849 1.00 1.03 O ATOM 643 CB PRO B 45 -2.957 2.673 7.968 1.00 1.51 C ATOM 644 CG PRO B 45 -2.520 3.977 8.552 1.00 1.74 C ATOM 645 CD PRO B 45 -3.737 4.858 8.561 1.00 1.61 C ATOM 0 HA PRO B 45 -3.863 2.933 5.968 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.275 1.981 8.748 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.141 2.192 7.428 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -2.130 3.841 9.561 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -1.721 4.422 7.958 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -4.317 4.739 9.476 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -3.474 5.913 8.486 1.00 1.61 H new ATOM 653 N TRP B 46 -6.344 2.513 7.856 1.00 1.03 N ATOM 654 CA TRP B 46 -7.523 1.687 8.111 1.00 1.02 C ATOM 655 C TRP B 46 -8.498 1.783 6.940 1.00 0.92 C ATOM 656 O TRP B 46 -9.710 1.864 7.131 1.00 1.16 O ATOM 657 CB TRP B 46 -8.224 2.125 9.406 1.00 1.17 C ATOM 658 CG TRP B 46 -7.307 2.227 10.587 1.00 1.26 C ATOM 659 CD1 TRP B 46 -6.952 1.225 11.444 1.00 1.50 C ATOM 660 CD2 TRP B 46 -6.629 3.404 11.046 1.00 1.48 C ATOM 661 NE1 TRP B 46 -6.095 1.706 12.403 1.00 1.88 N ATOM 662 CE2 TRP B 46 -5.881 3.038 12.180 1.00 1.82 C ATOM 663 CE3 TRP B 46 -6.581 4.728 10.608 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -5.096 3.949 12.879 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -5.800 5.631 11.302 1.00 1.96 C ATOM 666 CH2 TRP B 46 -5.067 5.240 12.425 1.00 2.19 C ATOM 0 H TRP B 46 -6.423 3.472 8.193 1.00 1.03 H new ATOM 0 HA TRP B 46 -7.196 0.653 8.223 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.698 3.093 9.242 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -9.019 1.415 9.635 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -7.295 0.203 11.377 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -5.684 1.158 13.159 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -7.145 5.041 9.742 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -4.530 3.649 13.748 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -5.755 6.658 10.971 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -4.466 5.971 12.945 1.00 2.19 H new ATOM 677 N ASN B 47 -7.952 1.781 5.734 1.00 0.78 N ATOM 678 CA ASN B 47 -8.745 1.898 4.519 1.00 0.85 C ATOM 679 C ASN B 47 -8.042 1.170 3.382 1.00 0.71 C ATOM 680 O ASN B 47 -7.151 1.723 2.743 1.00 0.73 O ATOM 681 CB ASN B 47 -8.954 3.377 4.157 1.00 1.10 C ATOM 682 CG ASN B 47 -9.726 3.567 2.859 1.00 1.54 C ATOM 683 OD1 ASN B 47 -10.558 2.743 2.485 1.00 1.79 O ATOM 684 ND2 ASN B 47 -9.452 4.662 2.161 1.00 2.31 N ATOM 0 H ASN B 47 -6.949 1.698 5.569 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.722 1.445 4.685 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -9.489 3.872 4.968 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -7.983 3.865 4.071 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -9.938 4.842 1.283 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -8.755 5.324 2.503 1.00 2.31 H new ATOM 691 N CYS B 48 -8.426 -0.079 3.151 1.00 0.60 N ATOM 692 CA CYS B 48 -7.796 -0.883 2.117 1.00 0.48 C ATOM 693 C CYS B 48 -8.541 -0.701 0.804 1.00 0.49 C ATOM 694 O CYS B 48 -9.735 -0.988 0.711 1.00 0.54 O ATOM 695 CB CYS B 48 -7.791 -2.363 2.530 1.00 0.43 C ATOM 696 SG CYS B 48 -6.944 -3.487 1.384 1.00 0.35 S ATOM 0 H CYS B 48 -9.168 -0.554 3.665 1.00 0.60 H new ATOM 0 HA CYS B 48 -6.764 -0.557 1.986 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.321 -2.448 3.510 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.823 -2.695 2.642 1.00 0.43 H new ATOM 701 N ILE B 49 -7.830 -0.251 -0.215 1.00 0.48 N ATOM 702 CA ILE B 49 -8.441 0.005 -1.511 1.00 0.53 C ATOM 703 C ILE B 49 -8.738 -1.288 -2.260 1.00 0.46 C ATOM 704 O ILE B 49 -9.621 -1.327 -3.112 1.00 0.51 O ATOM 705 CB ILE B 49 -7.577 0.934 -2.397 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.085 0.639 -2.210 1.00 0.55 C ATOM 707 CG2 ILE B 49 -7.878 2.395 -2.092 1.00 0.78 C ATOM 708 CD1 ILE B 49 -5.186 1.468 -3.101 1.00 0.68 C ATOM 0 H ILE B 49 -6.830 -0.055 -0.172 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.382 0.515 -1.302 1.00 0.53 H new ATOM 0 HB ILE B 49 -7.830 0.740 -3.439 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -5.816 0.818 -1.169 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -5.905 -0.417 -2.409 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -7.261 3.033 -2.725 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -8.931 2.598 -2.288 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -7.658 2.601 -1.044 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.145 1.205 -2.913 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -5.427 1.271 -4.146 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -5.337 2.526 -2.887 1.00 0.68 H new ATOM 720 N PHE B 50 -8.009 -2.347 -1.940 1.00 0.40 N ATOM 721 CA PHE B 50 -8.233 -3.630 -2.592 1.00 0.44 C ATOM 722 C PHE B 50 -9.422 -4.359 -1.973 1.00 0.49 C ATOM 723 O PHE B 50 -10.223 -4.959 -2.678 1.00 0.65 O ATOM 724 CB PHE B 50 -6.969 -4.498 -2.573 1.00 0.48 C ATOM 725 CG PHE B 50 -5.988 -4.097 -3.636 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.148 -3.012 -3.446 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.887 -4.817 -4.814 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.231 -2.650 -4.411 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.971 -4.462 -5.782 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.209 -3.335 -5.626 1.00 0.67 C ATOM 0 H PHE B 50 -7.266 -2.345 -1.241 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.473 -3.433 -3.637 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -6.493 -4.422 -1.595 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -7.246 -5.543 -2.713 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.212 -2.442 -2.531 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -6.533 -5.667 -4.977 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -3.536 -1.844 -4.227 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.855 -5.074 -6.664 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.594 -2.978 -6.439 1.00 0.67 H new ATOM 740 N CYS B 51 -9.537 -4.290 -0.650 1.00 0.43 N ATOM 741 CA CYS B 51 -10.619 -4.974 0.060 1.00 0.54 C ATOM 742 C CYS B 51 -11.965 -4.273 -0.108 1.00 0.72 C ATOM 743 O CYS B 51 -13.015 -4.905 0.024 1.00 0.99 O ATOM 744 CB CYS B 51 -10.295 -5.137 1.545 1.00 0.44 C ATOM 745 SG CYS B 51 -9.125 -6.471 1.891 1.00 0.48 S ATOM 0 H CYS B 51 -8.898 -3.770 -0.048 1.00 0.43 H new ATOM 0 HA CYS B 51 -10.703 -5.962 -0.393 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.887 -4.200 1.924 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.219 -5.326 2.091 1.00 0.44 H new ATOM 750 N ARG B 52 -11.955 -2.984 -0.426 1.00 0.70 N ATOM 751 CA ARG B 52 -13.200 -2.224 -0.467 1.00 0.95 C ATOM 752 C ARG B 52 -13.627 -2.036 -1.913 1.00 1.06 C ATOM 753 O ARG B 52 -14.705 -1.520 -2.203 1.00 1.24 O ATOM 754 CB ARG B 52 -13.050 -0.867 0.223 1.00 1.08 C ATOM 755 CG ARG B 52 -12.701 -0.972 1.698 1.00 1.39 C ATOM 756 CD ARG B 52 -12.726 0.386 2.376 1.00 1.65 C ATOM 757 NE ARG B 52 -12.423 0.280 3.801 1.00 2.26 N ATOM 758 CZ ARG B 52 -12.612 1.261 4.683 1.00 2.98 C ATOM 759 NH1 ARG B 52 -13.120 2.423 4.294 1.00 3.10 N ATOM 760 NH2 ARG B 52 -12.294 1.071 5.956 1.00 4.00 N ATOM 0 H ARG B 52 -11.116 -2.451 -0.655 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.965 -2.783 0.072 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.275 -0.293 -0.286 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -13.981 -0.310 0.117 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -13.407 -1.639 2.193 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -11.712 -1.416 1.808 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -12.002 1.046 1.897 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -13.708 0.841 2.245 1.00 1.65 H new ATOM 0 HE ARG B 52 -12.042 -0.602 4.143 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -13.368 2.569 3.315 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -13.263 3.170 4.973 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -11.906 0.177 6.257 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -12.437 1.819 6.635 1.00 4.00 H new ATOM 774 N MET B 53 -12.758 -2.477 -2.806 1.00 1.05 N ATOM 775 CA MET B 53 -13.008 -2.450 -4.237 1.00 1.25 C ATOM 776 C MET B 53 -12.601 -3.800 -4.791 1.00 1.89 C ATOM 777 O MET B 53 -11.969 -3.907 -5.844 1.00 2.26 O ATOM 778 CB MET B 53 -12.209 -1.331 -4.915 1.00 1.60 C ATOM 779 CG MET B 53 -12.433 0.040 -4.298 1.00 2.25 C ATOM 780 SD MET B 53 -11.474 1.341 -5.098 1.00 3.15 S ATOM 781 CE MET B 53 -11.885 2.734 -4.050 1.00 3.89 C ATOM 0 H MET B 53 -11.850 -2.868 -2.556 1.00 1.05 H new ATOM 0 HA MET B 53 -14.062 -2.253 -4.431 1.00 1.25 H new ATOM 0 HB2 MET B 53 -11.147 -1.573 -4.865 1.00 1.60 H new ATOM 0 HB3 MET B 53 -12.478 -1.293 -5.971 1.00 1.60 H new ATOM 0 HG2 MET B 53 -13.492 0.290 -4.357 1.00 2.25 H new ATOM 0 HG3 MET B 53 -12.172 0.003 -3.240 1.00 2.25 H new ATOM 0 HE1 MET B 53 -11.370 3.625 -4.410 1.00 3.89 H new ATOM 0 HE2 MET B 53 -12.962 2.902 -4.074 1.00 3.89 H new ATOM 0 HE3 MET B 53 -11.574 2.524 -3.027 1.00 3.89 H new ATOM 791 N LYS B 54 -12.965 -4.831 -4.042 1.00 2.40 N ATOM 792 CA LYS B 54 -12.521 -6.189 -4.299 1.00 3.39 C ATOM 793 C LYS B 54 -13.326 -6.801 -5.435 1.00 3.99 C ATOM 794 O LYS B 54 -14.275 -7.554 -5.214 1.00 4.56 O ATOM 795 CB LYS B 54 -12.661 -7.018 -3.015 1.00 4.01 C ATOM 796 CG LYS B 54 -12.039 -8.404 -3.075 1.00 5.08 C ATOM 797 CD LYS B 54 -12.116 -9.085 -1.717 1.00 5.72 C ATOM 798 CE LYS B 54 -11.481 -10.464 -1.734 1.00 6.67 C ATOM 799 NZ LYS B 54 -11.560 -11.119 -0.402 1.00 7.25 N ATOM 0 H LYS B 54 -13.581 -4.746 -3.234 1.00 2.40 H new ATOM 0 HA LYS B 54 -11.474 -6.181 -4.601 1.00 3.39 H new ATOM 0 HB2 LYS B 54 -12.205 -6.467 -2.193 1.00 4.01 H new ATOM 0 HB3 LYS B 54 -13.720 -7.121 -2.781 1.00 4.01 H new ATOM 0 HG2 LYS B 54 -12.556 -9.008 -3.821 1.00 5.08 H new ATOM 0 HG3 LYS B 54 -10.999 -8.328 -3.391 1.00 5.08 H new ATOM 0 HD2 LYS B 54 -11.617 -8.465 -0.972 1.00 5.72 H new ATOM 0 HD3 LYS B 54 -13.159 -9.170 -1.413 1.00 5.72 H new ATOM 0 HE2 LYS B 54 -11.981 -11.086 -2.476 1.00 6.67 H new ATOM 0 HE3 LYS B 54 -10.438 -10.381 -2.038 1.00 6.67 H new ATOM 0 HZ1 LYS B 54 -11.117 -12.059 -0.450 1.00 7.25 H new ATOM 0 HZ2 LYS B 54 -11.062 -10.537 0.301 1.00 7.25 H new ATOM 0 HZ3 LYS B 54 -12.557 -11.220 -0.124 1.00 7.25 H new ATOM 813 N GLU B 55 -12.951 -6.445 -6.649 1.00 4.33 N ATOM 814 CA GLU B 55 -13.620 -6.928 -7.840 1.00 5.27 C ATOM 815 C GLU B 55 -12.588 -7.332 -8.885 1.00 5.96 C ATOM 816 O GLU B 55 -12.217 -6.531 -9.744 1.00 6.43 O ATOM 817 CB GLU B 55 -14.558 -5.858 -8.401 1.00 5.69 C ATOM 818 CG GLU B 55 -15.747 -5.548 -7.504 1.00 6.52 C ATOM 819 CD GLU B 55 -16.615 -4.434 -8.049 1.00 7.29 C ATOM 820 OE1 GLU B 55 -17.206 -4.612 -9.136 1.00 7.78 O ATOM 821 OE2 GLU B 55 -16.699 -3.366 -7.404 1.00 7.63 O ATOM 0 H GLU B 55 -12.173 -5.812 -6.836 1.00 4.33 H new ATOM 0 HA GLU B 55 -14.218 -7.801 -7.578 1.00 5.27 H new ATOM 0 HB2 GLU B 55 -13.991 -4.942 -8.565 1.00 5.69 H new ATOM 0 HB3 GLU B 55 -14.925 -6.185 -9.374 1.00 5.69 H new ATOM 0 HG2 GLU B 55 -16.351 -6.448 -7.384 1.00 6.52 H new ATOM 0 HG3 GLU B 55 -15.387 -5.271 -6.513 1.00 6.52 H new ATOM 828 N SER B 56 -12.122 -8.573 -8.779 1.00 6.33 N ATOM 829 CA SER B 56 -11.125 -9.125 -9.688 1.00 7.22 C ATOM 830 C SER B 56 -9.827 -8.309 -9.652 1.00 7.88 C ATOM 831 O SER B 56 -9.571 -7.533 -10.597 1.00 8.36 O ATOM 832 CB SER B 56 -11.695 -9.189 -11.106 1.00 7.53 C ATOM 833 OG SER B 56 -12.918 -9.908 -11.124 1.00 7.88 O ATOM 834 OXT SER B 56 -9.070 -8.441 -8.662 1.00 8.15 O ATOM 0 H SER B 56 -12.427 -9.226 -8.057 1.00 6.33 H new ATOM 0 HA SER B 56 -10.880 -10.136 -9.362 1.00 7.22 H new ATOM 0 HB2 SER B 56 -11.856 -8.179 -11.484 1.00 7.53 H new ATOM 0 HB3 SER B 56 -10.976 -9.668 -11.771 1.00 7.53 H new ATOM 0 HG SER B 56 -13.267 -9.936 -12.039 1.00 7.88 H new TER 840 SER B 56 HETATM 841 ZN ZN B 101 -7.040 -5.597 2.292 1.00 0.41 ZN HETATM 842 ZN ZN B 102 5.737 1.052 -0.059 1.00 0.28 ZN