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 Single : B 1 GLY N :NH3+ -124:sc= 0.104 (180deg=0) USER MOD Single : B 3 MET CE :methyl -163:sc= -0.0704 (180deg=-0.465) USER MOD Single : B 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 7 ASN : amide:sc= 1.04 K(o=1,f=-1.5e-05) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 SER OG : rot 80:sc= -0.232 USER MOD Single : B 31 HIS : no HE2:sc= -2.84! K(o=-2.8!,f=-2) USER MOD Single : B 35 HIS : no HE2:sc= -4.36! C(o=-4.4!,f=-5.5!) USER MOD Single : B 44 THR OG1 : rot 45:sc= 0.478 USER MOD Single : B 47 ASN : amide:sc= -0.524 K(o=-0.52,f=0) USER MOD Single : B 53 MET CE :methyl 163:sc= -0.0863 (180deg=-0.562) 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 7.437 -11.390 -3.961 1.00 8.90 N ATOM 2 CA GLY B 1 7.520 -12.868 -3.935 1.00 8.68 C ATOM 3 C GLY B 1 8.905 -13.352 -3.570 1.00 8.26 C ATOM 4 O GLY B 1 9.792 -12.539 -3.290 1.00 8.36 O ATOM 0 H1 GLY B 1 6.682 -11.073 -3.320 1.00 8.90 H new ATOM 0 H2 GLY B 1 8.345 -10.986 -3.653 1.00 8.90 H new ATOM 0 H3 GLY B 1 7.226 -11.071 -4.928 1.00 8.90 H new ATOM 0 HA2 GLY B 1 6.799 -13.259 -3.217 1.00 8.68 H new ATOM 0 HA3 GLY B 1 7.244 -13.264 -4.912 1.00 8.68 H new ATOM 10 N ALA B 2 9.088 -14.675 -3.571 1.00 8.09 N ATOM 11 CA ALA B 2 10.376 -15.298 -3.264 1.00 8.03 C ATOM 12 C ALA B 2 10.851 -14.923 -1.862 1.00 7.56 C ATOM 13 O ALA B 2 12.028 -14.618 -1.656 1.00 7.82 O ATOM 14 CB ALA B 2 11.422 -14.919 -4.311 1.00 9.03 C ATOM 0 H ALA B 2 8.347 -15.343 -3.785 1.00 8.09 H new ATOM 0 HA ALA B 2 10.240 -16.379 -3.291 1.00 8.03 H new ATOM 0 HB1 ALA B 2 12.372 -15.393 -4.064 1.00 9.03 H new ATOM 0 HB2 ALA B 2 11.093 -15.257 -5.293 1.00 9.03 H new ATOM 0 HB3 ALA B 2 11.549 -13.836 -4.324 1.00 9.03 H new ATOM 20 N MET B 3 9.921 -14.950 -0.906 1.00 7.17 N ATOM 21 CA MET B 3 10.212 -14.604 0.484 1.00 7.06 C ATOM 22 C MET B 3 10.772 -13.184 0.562 1.00 6.23 C ATOM 23 O MET B 3 11.840 -12.944 1.133 1.00 6.40 O ATOM 24 CB MET B 3 11.194 -15.610 1.104 1.00 7.92 C ATOM 25 CG MET B 3 11.357 -15.459 2.612 1.00 8.62 C ATOM 26 SD MET B 3 12.635 -16.539 3.285 1.00 9.67 S ATOM 27 CE MET B 3 11.964 -18.152 2.879 1.00 10.07 C ATOM 0 H MET B 3 8.949 -15.211 -1.073 1.00 7.17 H new ATOM 0 HA MET B 3 9.284 -14.647 1.055 1.00 7.06 H new ATOM 0 HB2 MET B 3 10.851 -16.621 0.884 1.00 7.92 H new ATOM 0 HB3 MET B 3 12.168 -15.493 0.629 1.00 7.92 H new ATOM 0 HG2 MET B 3 11.603 -14.423 2.845 1.00 8.62 H new ATOM 0 HG3 MET B 3 10.407 -15.679 3.100 1.00 8.62 H new ATOM 0 HE1 MET B 3 12.463 -18.915 3.476 1.00 10.07 H new ATOM 0 HE2 MET B 3 10.895 -18.166 3.093 1.00 10.07 H new ATOM 0 HE3 MET B 3 12.125 -18.357 1.821 1.00 10.07 H new ATOM 37 N GLY B 4 10.047 -12.253 -0.040 1.00 5.65 N ATOM 38 CA GLY B 4 10.473 -10.869 -0.056 1.00 5.18 C ATOM 39 C GLY B 4 10.365 -10.218 1.307 1.00 4.21 C ATOM 40 O GLY B 4 9.273 -9.849 1.744 1.00 4.11 O ATOM 0 H GLY B 4 9.166 -12.433 -0.521 1.00 5.65 H new ATOM 0 HA2 GLY B 4 11.505 -10.813 -0.402 1.00 5.18 H new ATOM 0 HA3 GLY B 4 9.866 -10.313 -0.771 1.00 5.18 H new ATOM 44 N MET B 5 11.496 -10.086 1.985 1.00 3.94 N ATOM 45 CA MET B 5 11.535 -9.447 3.291 1.00 3.47 C ATOM 46 C MET B 5 11.535 -7.933 3.128 1.00 3.07 C ATOM 47 O MET B 5 12.594 -7.318 2.982 1.00 3.39 O ATOM 48 CB MET B 5 12.775 -9.886 4.079 1.00 4.25 C ATOM 49 CG MET B 5 12.808 -11.371 4.413 1.00 4.77 C ATOM 50 SD MET B 5 14.268 -11.840 5.361 1.00 5.61 S ATOM 51 CE MET B 5 13.970 -13.591 5.594 1.00 5.97 C ATOM 0 H MET B 5 12.402 -10.415 1.650 1.00 3.94 H new ATOM 0 HA MET B 5 10.649 -9.752 3.848 1.00 3.47 H new ATOM 0 HB2 MET B 5 13.666 -9.635 3.503 1.00 4.25 H new ATOM 0 HB3 MET B 5 12.823 -9.315 5.006 1.00 4.25 H new ATOM 0 HG2 MET B 5 11.914 -11.632 4.979 1.00 4.77 H new ATOM 0 HG3 MET B 5 12.780 -11.948 3.488 1.00 4.77 H new ATOM 0 HE1 MET B 5 14.789 -14.027 6.166 1.00 5.97 H new ATOM 0 HE2 MET B 5 13.034 -13.732 6.135 1.00 5.97 H new ATOM 0 HE3 MET B 5 13.905 -14.081 4.623 1.00 5.97 H new ATOM 61 N ARG B 6 10.337 -7.346 3.146 1.00 2.83 N ATOM 62 CA ARG B 6 10.158 -5.909 2.950 1.00 2.56 C ATOM 63 C ARG B 6 10.732 -5.467 1.605 1.00 2.34 C ATOM 64 O ARG B 6 11.776 -4.807 1.542 1.00 2.51 O ATOM 65 CB ARG B 6 10.798 -5.113 4.095 1.00 2.87 C ATOM 66 CG ARG B 6 10.218 -5.436 5.464 1.00 3.36 C ATOM 67 CD ARG B 6 10.880 -4.622 6.565 1.00 3.66 C ATOM 68 NE ARG B 6 10.424 -5.036 7.890 1.00 4.15 N ATOM 69 CZ ARG B 6 10.665 -4.362 9.014 1.00 4.78 C ATOM 70 NH1 ARG B 6 11.317 -3.208 8.980 1.00 4.92 N ATOM 71 NH2 ARG B 6 10.238 -4.845 10.172 1.00 5.55 N ATOM 0 H ARG B 6 9.465 -7.854 3.297 1.00 2.83 H new ATOM 0 HA ARG B 6 9.087 -5.704 2.950 1.00 2.56 H new ATOM 0 HB2 ARG B 6 11.870 -5.311 4.108 1.00 2.87 H new ATOM 0 HB3 ARG B 6 10.673 -4.048 3.899 1.00 2.87 H new ATOM 0 HG2 ARG B 6 9.146 -5.238 5.460 1.00 3.36 H new ATOM 0 HG3 ARG B 6 10.345 -6.499 5.671 1.00 3.36 H new ATOM 0 HD2 ARG B 6 11.962 -4.735 6.501 1.00 3.66 H new ATOM 0 HD3 ARG B 6 10.660 -3.564 6.418 1.00 3.66 H new ATOM 0 HE ARG B 6 9.885 -5.899 7.959 1.00 4.15 H new ATOM 0 HH11 ARG B 6 11.638 -2.830 8.089 1.00 4.92 H new ATOM 0 HH12 ARG B 6 11.497 -2.698 9.845 1.00 4.92 H new ATOM 0 HH21 ARG B 6 9.728 -5.728 10.199 1.00 5.55 H new ATOM 0 HH22 ARG B 6 10.419 -4.334 11.036 1.00 5.55 H new ATOM 85 N ASN B 7 10.045 -5.839 0.532 1.00 2.19 N ATOM 86 CA ASN B 7 10.465 -5.470 -0.816 1.00 2.08 C ATOM 87 C ASN B 7 9.983 -4.059 -1.128 1.00 1.65 C ATOM 88 O ASN B 7 9.010 -3.860 -1.858 1.00 1.77 O ATOM 89 CB ASN B 7 9.922 -6.465 -1.852 1.00 2.41 C ATOM 90 CG ASN B 7 10.515 -6.259 -3.242 1.00 2.64 C ATOM 91 OD1 ASN B 7 11.546 -6.842 -3.579 1.00 3.41 O ATOM 92 ND2 ASN B 7 9.870 -5.438 -4.061 1.00 2.39 N ATOM 0 H ASN B 7 9.192 -6.397 0.568 1.00 2.19 H new ATOM 0 HA ASN B 7 11.553 -5.499 -0.866 1.00 2.08 H new ATOM 0 HB2 ASN B 7 10.135 -7.481 -1.519 1.00 2.41 H new ATOM 0 HB3 ASN B 7 8.838 -6.368 -1.907 1.00 2.41 H new ATOM 0 HD21 ASN B 7 10.226 -5.274 -5.003 1.00 2.39 H new ATOM 0 HD22 ASN B 7 9.018 -4.971 -3.749 1.00 2.39 H new ATOM 99 N LEU B 8 10.653 -3.085 -0.535 1.00 1.35 N ATOM 100 CA LEU B 8 10.273 -1.690 -0.682 1.00 1.05 C ATOM 101 C LEU B 8 11.474 -0.836 -1.055 1.00 0.94 C ATOM 102 O LEU B 8 11.458 0.385 -0.912 1.00 1.20 O ATOM 103 CB LEU B 8 9.611 -1.187 0.610 1.00 1.07 C ATOM 104 CG LEU B 8 10.361 -1.497 1.916 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.521 -0.536 2.142 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.402 -1.463 3.095 1.00 1.43 C ATOM 0 H LEU B 8 11.469 -3.237 0.057 1.00 1.35 H new ATOM 0 HA LEU B 8 9.550 -1.608 -1.494 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.486 -0.107 0.534 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.613 -1.620 0.676 1.00 1.07 H new ATOM 0 HG LEU B 8 10.780 -2.500 1.829 1.00 1.19 H new ATOM 0 HD11 LEU B 8 12.026 -0.788 3.075 1.00 1.32 H new ATOM 0 HD12 LEU B 8 12.226 -0.616 1.315 1.00 1.32 H new ATOM 0 HD13 LEU B 8 11.142 0.485 2.198 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.946 -1.684 4.013 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.952 -0.473 3.169 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.619 -2.207 2.949 1.00 1.43 H new ATOM 118 N ASP B 9 12.496 -1.492 -1.575 1.00 0.94 N ATOM 119 CA ASP B 9 13.730 -0.813 -1.947 1.00 1.23 C ATOM 120 C ASP B 9 13.543 -0.110 -3.281 1.00 1.14 C ATOM 121 O ASP B 9 14.221 0.870 -3.591 1.00 1.47 O ATOM 122 CB ASP B 9 14.898 -1.802 -2.018 1.00 1.62 C ATOM 123 CG ASP B 9 15.227 -2.419 -0.671 1.00 2.10 C ATOM 124 OD1 ASP B 9 15.985 -1.798 0.106 1.00 2.46 O ATOM 125 OD2 ASP B 9 14.725 -3.524 -0.378 1.00 2.61 O ATOM 0 H ASP B 9 12.498 -2.497 -1.751 1.00 0.94 H new ATOM 0 HA ASP B 9 13.967 -0.072 -1.183 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.655 -2.594 -2.726 1.00 1.62 H new ATOM 0 HB3 ASP B 9 15.780 -1.290 -2.403 1.00 1.62 H new ATOM 130 N GLU B 10 12.603 -0.619 -4.061 1.00 0.84 N ATOM 131 CA GLU B 10 12.230 -0.015 -5.330 1.00 0.80 C ATOM 132 C GLU B 10 11.053 0.930 -5.132 1.00 0.65 C ATOM 133 O GLU B 10 10.539 1.524 -6.080 1.00 0.75 O ATOM 134 CB GLU B 10 11.867 -1.109 -6.335 1.00 0.91 C ATOM 135 CG GLU B 10 10.667 -1.940 -5.913 1.00 1.39 C ATOM 136 CD GLU B 10 10.562 -3.238 -6.685 1.00 2.01 C ATOM 137 OE1 GLU B 10 11.141 -4.248 -6.239 1.00 2.67 O ATOM 138 OE2 GLU B 10 9.893 -3.254 -7.741 1.00 2.28 O ATOM 0 H GLU B 10 12.077 -1.462 -3.832 1.00 0.84 H new ATOM 0 HA GLU B 10 13.074 0.556 -5.717 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.660 -0.650 -7.302 1.00 0.91 H new ATOM 0 HB3 GLU B 10 12.726 -1.767 -6.471 1.00 0.91 H new ATOM 0 HG2 GLU B 10 10.737 -2.159 -4.848 1.00 1.39 H new ATOM 0 HG3 GLU B 10 9.757 -1.359 -6.060 1.00 1.39 H new ATOM 145 N CYS B 11 10.634 1.059 -3.885 1.00 0.50 N ATOM 146 CA CYS B 11 9.486 1.869 -3.539 1.00 0.37 C ATOM 147 C CYS B 11 9.950 3.186 -2.933 1.00 0.30 C ATOM 148 O CYS B 11 10.178 3.283 -1.725 1.00 0.30 O ATOM 149 CB CYS B 11 8.611 1.099 -2.552 1.00 0.34 C ATOM 150 SG CYS B 11 7.015 1.856 -2.168 1.00 0.26 S ATOM 0 H CYS B 11 11.081 0.605 -3.088 1.00 0.50 H new ATOM 0 HA CYS B 11 8.903 2.090 -4.433 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.433 0.102 -2.954 1.00 0.34 H new ATOM 0 HB3 CYS B 11 9.167 0.974 -1.623 1.00 0.34 H new ATOM 155 N GLU B 12 10.086 4.194 -3.779 1.00 0.31 N ATOM 156 CA GLU B 12 10.536 5.508 -3.346 1.00 0.32 C ATOM 157 C GLU B 12 9.528 6.125 -2.392 1.00 0.24 C ATOM 158 O GLU B 12 9.891 6.822 -1.446 1.00 0.27 O ATOM 159 CB GLU B 12 10.720 6.419 -4.554 1.00 0.45 C ATOM 160 CG GLU B 12 11.353 7.760 -4.224 1.00 1.12 C ATOM 161 CD GLU B 12 12.773 7.624 -3.721 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.658 7.259 -4.522 1.00 2.54 O ATOM 163 OE2 GLU B 12 13.016 7.896 -2.529 1.00 2.04 O ATOM 0 H GLU B 12 9.890 4.127 -4.778 1.00 0.31 H new ATOM 0 HA GLU B 12 11.489 5.395 -2.829 1.00 0.32 H new ATOM 0 HB2 GLU B 12 11.339 5.908 -5.291 1.00 0.45 H new ATOM 0 HB3 GLU B 12 9.749 6.591 -5.018 1.00 0.45 H new ATOM 0 HG2 GLU B 12 11.345 8.390 -5.113 1.00 1.12 H new ATOM 0 HG3 GLU B 12 10.751 8.266 -3.469 1.00 1.12 H new ATOM 170 N VAL B 13 8.261 5.832 -2.630 1.00 0.23 N ATOM 171 CA VAL B 13 7.188 6.413 -1.851 1.00 0.22 C ATOM 172 C VAL B 13 7.210 5.894 -0.408 1.00 0.19 C ATOM 173 O VAL B 13 6.765 6.578 0.511 1.00 0.22 O ATOM 174 CB VAL B 13 5.817 6.165 -2.524 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.555 4.688 -2.712 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.694 6.802 -1.729 1.00 0.81 C ATOM 0 H VAL B 13 7.952 5.191 -3.361 1.00 0.23 H new ATOM 0 HA VAL B 13 7.344 7.491 -1.812 1.00 0.22 H new ATOM 0 HB VAL B 13 5.850 6.632 -3.508 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.584 4.548 -3.187 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.333 4.258 -3.343 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.559 4.191 -1.742 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.743 6.611 -2.226 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.671 6.376 -0.726 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.860 7.877 -1.663 1.00 0.81 H new ATOM 186 N CYS B 14 7.765 4.700 -0.204 1.00 0.20 N ATOM 187 CA CYS B 14 7.911 4.160 1.144 1.00 0.22 C ATOM 188 C CYS B 14 8.895 5.002 1.939 1.00 0.22 C ATOM 189 O CYS B 14 8.712 5.238 3.133 1.00 0.28 O ATOM 190 CB CYS B 14 8.392 2.712 1.112 1.00 0.29 C ATOM 191 SG CYS B 14 7.125 1.504 1.550 1.00 0.37 S ATOM 0 H CYS B 14 8.117 4.095 -0.946 1.00 0.20 H new ATOM 0 HA CYS B 14 6.932 4.188 1.622 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.764 2.486 0.113 1.00 0.29 H new ATOM 0 HB3 CYS B 14 9.233 2.605 1.797 1.00 0.29 H new ATOM 196 N ARG B 15 9.927 5.466 1.252 1.00 0.22 N ATOM 197 CA ARG B 15 10.959 6.282 1.871 1.00 0.28 C ATOM 198 C ARG B 15 10.439 7.689 2.117 1.00 0.26 C ATOM 199 O ARG B 15 10.859 8.371 3.051 1.00 0.32 O ATOM 200 CB ARG B 15 12.199 6.322 0.984 1.00 0.38 C ATOM 201 CG ARG B 15 12.811 4.955 0.734 1.00 1.13 C ATOM 202 CD ARG B 15 13.997 5.046 -0.207 1.00 1.15 C ATOM 203 NE ARG B 15 14.648 3.752 -0.408 1.00 1.70 N ATOM 204 CZ ARG B 15 15.518 3.498 -1.387 1.00 1.95 C ATOM 205 NH1 ARG B 15 15.826 4.443 -2.270 1.00 1.61 N ATOM 206 NH2 ARG B 15 16.078 2.302 -1.481 1.00 2.84 N ATOM 0 H ARG B 15 10.072 5.289 0.258 1.00 0.22 H new ATOM 0 HA ARG B 15 11.230 5.839 2.829 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.937 6.774 0.027 1.00 0.38 H new ATOM 0 HB3 ARG B 15 12.946 6.966 1.447 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.128 4.517 1.681 1.00 1.13 H new ATOM 0 HG3 ARG B 15 12.059 4.289 0.311 1.00 1.13 H new ATOM 0 HD2 ARG B 15 13.665 5.436 -1.169 1.00 1.15 H new ATOM 0 HD3 ARG B 15 14.721 5.756 0.193 1.00 1.15 H new ATOM 0 HE ARG B 15 14.423 2.997 0.240 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.397 5.366 -2.200 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.492 4.245 -3.017 1.00 1.61 H new ATOM 0 HH21 ARG B 15 15.844 1.575 -0.805 1.00 2.84 H new ATOM 0 HH22 ARG B 15 16.743 2.108 -2.229 1.00 2.84 H new ATOM 220 N ASP B 16 9.512 8.109 1.270 1.00 0.24 N ATOM 221 CA ASP B 16 8.868 9.410 1.409 1.00 0.31 C ATOM 222 C ASP B 16 7.851 9.386 2.551 1.00 0.35 C ATOM 223 O ASP B 16 7.325 10.421 2.964 1.00 0.50 O ATOM 224 CB ASP B 16 8.185 9.798 0.092 1.00 0.36 C ATOM 225 CG ASP B 16 7.614 11.205 0.111 1.00 1.14 C ATOM 226 OD1 ASP B 16 8.395 12.171 0.241 1.00 1.16 O ATOM 227 OD2 ASP B 16 6.377 11.352 0.011 1.00 2.12 O ATOM 0 H ASP B 16 9.185 7.564 0.472 1.00 0.24 H new ATOM 0 HA ASP B 16 9.628 10.155 1.645 1.00 0.31 H new ATOM 0 HB2 ASP B 16 8.905 9.715 -0.722 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.384 9.090 -0.118 1.00 0.36 H new ATOM 232 N GLY B 17 7.598 8.194 3.076 1.00 0.30 N ATOM 233 CA GLY B 17 6.650 8.044 4.160 1.00 0.37 C ATOM 234 C GLY B 17 5.224 7.943 3.663 1.00 0.43 C ATOM 235 O GLY B 17 4.294 8.374 4.341 1.00 0.70 O ATOM 0 H GLY B 17 8.035 7.325 2.768 1.00 0.30 H new ATOM 0 HA2 GLY B 17 6.897 7.151 4.735 1.00 0.37 H new ATOM 0 HA3 GLY B 17 6.738 8.894 4.837 1.00 0.37 H new ATOM 239 N GLY B 18 5.057 7.391 2.468 1.00 0.29 N ATOM 240 CA GLY B 18 3.734 7.219 1.914 1.00 0.44 C ATOM 241 C GLY B 18 2.944 6.151 2.635 1.00 0.35 C ATOM 242 O GLY B 18 3.403 5.015 2.770 1.00 0.47 O ATOM 0 H GLY B 18 5.817 7.060 1.874 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.195 8.165 1.967 1.00 0.44 H new ATOM 0 HA3 GLY B 18 3.816 6.957 0.859 1.00 0.44 H new ATOM 246 N GLU B 19 1.763 6.527 3.098 1.00 0.34 N ATOM 247 CA GLU B 19 0.871 5.616 3.798 1.00 0.38 C ATOM 248 C GLU B 19 0.470 4.447 2.913 1.00 0.31 C ATOM 249 O GLU B 19 0.234 4.608 1.716 1.00 0.36 O ATOM 250 CB GLU B 19 -0.389 6.356 4.261 1.00 0.56 C ATOM 251 CG GLU B 19 -0.355 6.813 5.712 1.00 0.77 C ATOM 252 CD GLU B 19 0.900 7.573 6.071 1.00 1.52 C ATOM 253 OE1 GLU B 19 1.055 8.725 5.626 1.00 2.31 O ATOM 254 OE2 GLU B 19 1.732 7.025 6.824 1.00 1.89 O ATOM 0 H GLU B 19 1.395 7.473 2.999 1.00 0.34 H new ATOM 0 HA GLU B 19 1.408 5.229 4.664 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.539 7.227 3.623 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -1.251 5.704 4.119 1.00 0.56 H new ATOM 0 HG2 GLU B 19 -1.222 7.444 5.907 1.00 0.77 H new ATOM 0 HG3 GLU B 19 -0.442 5.942 6.362 1.00 0.77 H new ATOM 261 N LEU B 20 0.413 3.274 3.513 1.00 0.34 N ATOM 262 CA LEU B 20 -0.096 2.095 2.840 1.00 0.30 C ATOM 263 C LEU B 20 -1.605 2.029 2.997 1.00 0.29 C ATOM 264 O LEU B 20 -2.116 1.988 4.117 1.00 0.36 O ATOM 265 CB LEU B 20 0.540 0.832 3.420 1.00 0.34 C ATOM 266 CG LEU B 20 1.907 0.457 2.844 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.605 -0.546 3.744 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.753 -0.123 1.445 1.00 0.54 C ATOM 0 H LEU B 20 0.716 3.112 4.473 1.00 0.34 H new ATOM 0 HA LEU B 20 0.157 2.158 1.782 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.642 0.960 4.498 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.143 -0.003 3.262 1.00 0.34 H new ATOM 0 HG LEU B 20 2.513 1.361 2.787 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.576 -0.802 3.319 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.745 -0.111 4.734 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.996 -1.446 3.826 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.734 -0.385 1.049 1.00 0.54 H new ATOM 0 HD22 LEU B 20 1.129 -1.016 1.488 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.285 0.616 0.794 1.00 0.54 H new ATOM 280 N PHE B 21 -2.319 2.014 1.886 1.00 0.28 N ATOM 281 CA PHE B 21 -3.773 1.963 1.923 1.00 0.32 C ATOM 282 C PHE B 21 -4.241 0.526 1.738 1.00 0.27 C ATOM 283 O PHE B 21 -5.170 0.241 0.981 1.00 0.31 O ATOM 284 CB PHE B 21 -4.374 2.884 0.851 1.00 0.42 C ATOM 285 CG PHE B 21 -4.080 4.343 1.100 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.846 5.072 2.002 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.033 4.983 0.450 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.571 6.404 2.248 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.760 6.316 0.692 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.528 7.027 1.592 1.00 0.95 C ATOM 0 H PHE B 21 -1.919 2.036 0.948 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.118 2.318 2.894 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -3.982 2.601 -0.126 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.453 2.737 0.816 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.665 4.592 2.517 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.425 4.433 -0.253 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -5.172 6.958 2.954 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -1.945 6.802 0.176 1.00 0.88 H new ATOM 0 HZ PHE B 21 -3.314 8.068 1.783 1.00 0.95 H new ATOM 300 N CYS B 22 -3.556 -0.377 2.422 1.00 0.22 N ATOM 301 CA CYS B 22 -3.861 -1.793 2.355 1.00 0.20 C ATOM 302 C CYS B 22 -3.599 -2.477 3.695 1.00 0.22 C ATOM 303 O CYS B 22 -2.914 -1.926 4.561 1.00 0.28 O ATOM 304 CB CYS B 22 -3.009 -2.434 1.261 1.00 0.25 C ATOM 305 SG CYS B 22 -3.665 -2.217 -0.421 1.00 0.61 S ATOM 0 H CYS B 22 -2.775 -0.147 3.037 1.00 0.22 H new ATOM 0 HA CYS B 22 -4.919 -1.916 2.121 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.005 -2.012 1.304 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -2.915 -3.500 1.467 1.00 0.25 H new ATOM 310 N CYS B 23 -4.148 -3.681 3.859 1.00 0.22 N ATOM 311 CA CYS B 23 -3.890 -4.487 5.050 1.00 0.28 C ATOM 312 C CYS B 23 -2.464 -5.013 4.985 1.00 0.25 C ATOM 313 O CYS B 23 -1.871 -5.000 3.913 1.00 0.27 O ATOM 314 CB CYS B 23 -4.861 -5.668 5.129 1.00 0.44 C ATOM 315 SG CYS B 23 -6.579 -5.237 4.796 1.00 0.96 S ATOM 0 H CYS B 23 -4.773 -4.118 3.182 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.029 -3.866 5.935 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -4.545 -6.431 4.418 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -4.796 -6.112 6.123 1.00 0.44 H new ATOM 320 N ASP B 24 -1.919 -5.487 6.098 1.00 0.29 N ATOM 321 CA ASP B 24 -0.536 -5.975 6.121 1.00 0.36 C ATOM 322 C ASP B 24 -0.295 -6.998 5.010 1.00 0.38 C ATOM 323 O ASP B 24 0.687 -6.908 4.274 1.00 0.40 O ATOM 324 CB ASP B 24 -0.192 -6.585 7.486 1.00 0.45 C ATOM 325 CG ASP B 24 -0.160 -5.551 8.594 1.00 0.92 C ATOM 326 OD1 ASP B 24 0.877 -4.876 8.760 1.00 1.15 O ATOM 327 OD2 ASP B 24 -1.176 -5.404 9.308 1.00 1.44 O ATOM 0 H ASP B 24 -2.405 -5.546 6.993 1.00 0.29 H new ATOM 0 HA ASP B 24 0.118 -5.120 5.949 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -0.925 -7.353 7.732 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.778 -7.078 7.426 1.00 0.45 H new ATOM 332 N THR B 25 -1.216 -7.942 4.876 1.00 0.42 N ATOM 333 CA THR B 25 -1.131 -8.958 3.838 1.00 0.46 C ATOM 334 C THR B 25 -1.332 -8.352 2.447 1.00 0.35 C ATOM 335 O THR B 25 -0.556 -8.616 1.529 1.00 0.37 O ATOM 336 CB THR B 25 -2.165 -10.070 4.082 1.00 0.59 C ATOM 337 OG1 THR B 25 -1.970 -10.621 5.394 1.00 0.72 O ATOM 338 CG2 THR B 25 -2.048 -11.173 3.041 1.00 0.64 C ATOM 0 H THR B 25 -2.035 -8.025 5.478 1.00 0.42 H new ATOM 0 HA THR B 25 -0.131 -9.389 3.881 1.00 0.46 H new ATOM 0 HB THR B 25 -3.162 -9.636 4.003 1.00 0.59 H new ATOM 0 HG1 THR B 25 -2.629 -11.329 5.553 1.00 0.72 H new ATOM 0 HG21 THR B 25 -2.793 -11.943 3.242 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.216 -10.756 2.048 1.00 0.64 H new ATOM 0 HG23 THR B 25 -1.051 -11.611 3.086 1.00 0.64 H new ATOM 346 N CYS B 26 -2.359 -7.516 2.301 1.00 0.30 N ATOM 347 CA CYS B 26 -2.658 -6.889 1.015 1.00 0.28 C ATOM 348 C CYS B 26 -1.482 -6.020 0.552 1.00 0.22 C ATOM 349 O CYS B 26 -1.120 -6.022 -0.624 1.00 0.25 O ATOM 350 CB CYS B 26 -3.946 -6.053 1.119 1.00 0.41 C ATOM 351 SG CYS B 26 -5.395 -6.989 1.664 1.00 0.59 S ATOM 0 H CYS B 26 -2.996 -7.258 3.055 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.813 -7.672 0.273 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.777 -5.230 1.813 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.158 -5.610 0.146 1.00 0.41 H new ATOM 356 N SER B 27 -0.877 -5.309 1.497 1.00 0.19 N ATOM 357 CA SER B 27 0.255 -4.432 1.214 1.00 0.20 C ATOM 358 C SER B 27 1.496 -5.215 0.796 1.00 0.24 C ATOM 359 O SER B 27 2.382 -4.672 0.142 1.00 0.33 O ATOM 360 CB SER B 27 0.588 -3.582 2.440 1.00 0.24 C ATOM 361 OG SER B 27 -0.510 -2.772 2.823 1.00 1.21 O ATOM 0 H SER B 27 -1.156 -5.324 2.478 1.00 0.19 H new ATOM 0 HA SER B 27 -0.039 -3.790 0.384 1.00 0.20 H new ATOM 0 HB2 SER B 27 0.869 -4.231 3.269 1.00 0.24 H new ATOM 0 HB3 SER B 27 1.450 -2.950 2.223 1.00 0.24 H new ATOM 0 HG SER B 27 -1.153 -3.311 3.329 1.00 1.21 H new ATOM 367 N ARG B 28 1.573 -6.478 1.180 1.00 0.23 N ATOM 368 CA ARG B 28 2.718 -7.298 0.821 1.00 0.29 C ATOM 369 C ARG B 28 2.531 -7.916 -0.558 1.00 0.25 C ATOM 370 O ARG B 28 3.497 -8.333 -1.198 1.00 0.32 O ATOM 371 CB ARG B 28 2.959 -8.385 1.873 1.00 0.41 C ATOM 372 CG ARG B 28 3.475 -7.843 3.201 1.00 1.16 C ATOM 373 CD ARG B 28 3.667 -8.949 4.231 1.00 1.29 C ATOM 374 NE ARG B 28 4.681 -9.919 3.815 1.00 1.92 N ATOM 375 CZ ARG B 28 5.545 -10.501 4.648 1.00 2.37 C ATOM 376 NH1 ARG B 28 5.524 -10.214 5.945 1.00 2.25 N ATOM 377 NH2 ARG B 28 6.429 -11.374 4.183 1.00 3.35 N ATOM 0 H ARG B 28 0.863 -6.955 1.736 1.00 0.23 H new ATOM 0 HA ARG B 28 3.597 -6.655 0.788 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.028 -8.924 2.047 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.676 -9.106 1.481 1.00 0.41 H new ATOM 0 HG2 ARG B 28 4.423 -7.329 3.040 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.774 -7.104 3.588 1.00 1.16 H new ATOM 0 HD2 ARG B 28 3.957 -8.509 5.185 1.00 1.29 H new ATOM 0 HD3 ARG B 28 2.719 -9.463 4.392 1.00 1.29 H new ATOM 0 HE ARG B 28 4.730 -10.165 2.826 1.00 1.92 H new ATOM 0 HH11 ARG B 28 4.845 -9.546 6.308 1.00 2.25 H new ATOM 0 HH12 ARG B 28 6.187 -10.662 6.577 1.00 2.25 H new ATOM 0 HH21 ARG B 28 6.448 -11.600 3.189 1.00 3.35 H new ATOM 0 HH22 ARG B 28 7.090 -11.819 4.820 1.00 3.35 H new ATOM 391 N VAL B 29 1.288 -7.978 -1.014 1.00 0.21 N ATOM 392 CA VAL B 29 0.991 -8.521 -2.331 1.00 0.22 C ATOM 393 C VAL B 29 0.931 -7.412 -3.383 1.00 0.20 C ATOM 394 O VAL B 29 1.597 -7.486 -4.415 1.00 0.24 O ATOM 395 CB VAL B 29 -0.338 -9.313 -2.330 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.618 -9.912 -3.701 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.310 -10.407 -1.274 1.00 0.30 C ATOM 0 H VAL B 29 0.471 -7.660 -0.493 1.00 0.21 H new ATOM 0 HA VAL B 29 1.801 -9.205 -2.585 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.142 -8.617 -2.090 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.558 -10.463 -3.672 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.688 -9.113 -4.440 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.191 -10.589 -3.974 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.254 -10.952 -1.290 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.510 -11.094 -1.484 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.166 -9.960 -0.291 1.00 0.30 H new ATOM 407 N PHE B 30 0.160 -6.366 -3.105 1.00 0.18 N ATOM 408 CA PHE B 30 -0.031 -5.283 -4.068 1.00 0.21 C ATOM 409 C PHE B 30 0.674 -4.025 -3.582 1.00 0.18 C ATOM 410 O PHE B 30 0.123 -2.931 -3.662 1.00 0.21 O ATOM 411 CB PHE B 30 -1.523 -4.975 -4.264 1.00 0.25 C ATOM 412 CG PHE B 30 -2.381 -6.173 -4.574 1.00 0.33 C ATOM 413 CD1 PHE B 30 -2.299 -6.788 -5.814 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.260 -6.685 -3.633 1.00 0.37 C ATOM 415 CE1 PHE B 30 -3.079 -7.889 -6.110 1.00 0.50 C ATOM 416 CE2 PHE B 30 -4.042 -7.787 -3.924 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.978 -8.379 -5.131 1.00 0.53 C ATOM 0 H PHE B 30 -0.342 -6.244 -2.225 1.00 0.18 H new ATOM 0 HA PHE B 30 0.392 -5.604 -5.020 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.903 -4.498 -3.360 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.627 -4.252 -5.073 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.617 -6.402 -6.557 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.335 -6.218 -2.662 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -3.004 -8.370 -7.074 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.713 -8.178 -3.173 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.611 -9.226 -5.353 1.00 0.53 H new ATOM 427 N HIS B 31 1.902 -4.192 -3.108 1.00 0.18 N ATOM 428 CA HIS B 31 2.639 -3.122 -2.434 1.00 0.19 C ATOM 429 C HIS B 31 2.645 -1.823 -3.235 1.00 0.22 C ATOM 430 O HIS B 31 2.261 -0.782 -2.722 1.00 0.25 O ATOM 431 CB HIS B 31 4.075 -3.582 -2.175 1.00 0.23 C ATOM 432 CG HIS B 31 4.896 -2.638 -1.343 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.735 -2.475 0.014 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.944 -1.849 -1.694 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.670 -1.609 0.440 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.437 -1.204 -0.560 1.00 0.32 N ATOM 0 H HIS B 31 2.417 -5.070 -3.178 1.00 0.18 H new ATOM 0 HA HIS B 31 2.132 -2.914 -1.492 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.047 -4.552 -1.679 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.574 -3.728 -3.133 1.00 0.23 H new ATOM 0 HD1 HIS B 31 4.031 -2.931 0.594 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.335 -1.738 -2.695 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.781 -1.286 1.464 1.00 0.31 H new ATOM 444 N GLU B 32 3.005 -1.901 -4.505 1.00 0.27 N ATOM 445 CA GLU B 32 3.199 -0.703 -5.319 1.00 0.34 C ATOM 446 C GLU B 32 1.874 0.003 -5.565 1.00 0.35 C ATOM 447 O GLU B 32 1.793 1.234 -5.563 1.00 0.41 O ATOM 448 CB GLU B 32 3.842 -1.068 -6.655 1.00 0.42 C ATOM 449 CG GLU B 32 5.242 -1.649 -6.534 1.00 0.77 C ATOM 450 CD GLU B 32 5.809 -2.066 -7.871 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.283 -1.188 -8.619 1.00 1.50 O ATOM 452 OE2 GLU B 32 5.784 -3.278 -8.181 1.00 2.31 O ATOM 0 H GLU B 32 3.170 -2.778 -4.998 1.00 0.27 H new ATOM 0 HA GLU B 32 3.860 -0.028 -4.775 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.205 -1.789 -7.168 1.00 0.42 H new ATOM 0 HB3 GLU B 32 3.883 -0.177 -7.281 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.901 -0.911 -6.077 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.219 -2.511 -5.867 1.00 0.77 H new ATOM 459 N ASP B 33 0.836 -0.793 -5.755 1.00 0.32 N ATOM 460 CA ASP B 33 -0.494 -0.280 -6.041 1.00 0.36 C ATOM 461 C ASP B 33 -1.157 0.225 -4.764 1.00 0.33 C ATOM 462 O ASP B 33 -2.040 1.081 -4.803 1.00 0.39 O ATOM 463 CB ASP B 33 -1.358 -1.370 -6.682 1.00 0.38 C ATOM 464 CG ASP B 33 -0.808 -1.862 -8.007 1.00 1.02 C ATOM 465 OD1 ASP B 33 0.144 -2.670 -7.998 1.00 1.80 O ATOM 466 OD2 ASP B 33 -1.310 -1.430 -9.067 1.00 1.51 O ATOM 0 H ASP B 33 0.890 -1.811 -5.716 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.399 0.552 -6.739 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.440 -2.212 -5.994 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.366 -0.984 -6.835 1.00 0.38 H new ATOM 471 N CYS B 34 -0.711 -0.310 -3.634 1.00 0.27 N ATOM 472 CA CYS B 34 -1.265 0.045 -2.332 1.00 0.30 C ATOM 473 C CYS B 34 -0.696 1.365 -1.812 1.00 0.44 C ATOM 474 O CYS B 34 -1.050 1.819 -0.722 1.00 0.65 O ATOM 475 CB CYS B 34 -1.004 -1.083 -1.330 1.00 0.33 C ATOM 476 SG CYS B 34 -2.046 -2.557 -1.591 1.00 1.14 S ATOM 0 H CYS B 34 0.041 -0.998 -3.593 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.340 0.181 -2.451 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.044 -1.375 -1.392 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.171 -0.706 -0.321 1.00 0.33 H new ATOM 481 N HIS B 35 0.195 1.968 -2.589 1.00 0.39 N ATOM 482 CA HIS B 35 0.729 3.291 -2.269 1.00 0.50 C ATOM 483 C HIS B 35 0.061 4.364 -3.121 1.00 0.65 C ATOM 484 O HIS B 35 0.475 5.525 -3.117 1.00 0.78 O ATOM 485 CB HIS B 35 2.237 3.335 -2.494 1.00 0.43 C ATOM 486 CG HIS B 35 3.020 2.612 -1.446 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.388 3.162 -0.238 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.483 1.345 -1.436 1.00 0.33 C ATOM 489 CE1 HIS B 35 4.060 2.226 0.446 1.00 0.35 C ATOM 490 NE2 HIS B 35 4.142 1.096 -0.241 1.00 0.32 N ATOM 0 H HIS B 35 0.566 1.563 -3.448 1.00 0.39 H new ATOM 0 HA HIS B 35 0.519 3.487 -1.218 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.463 2.902 -3.468 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.561 4.375 -2.525 1.00 0.43 H new ATOM 0 HD1 HIS B 35 3.186 4.110 0.079 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.359 0.632 -2.238 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.480 2.374 1.430 1.00 0.35 H new ATOM 498 N ILE B 36 -0.952 3.960 -3.870 1.00 0.84 N ATOM 499 CA ILE B 36 -1.670 4.866 -4.753 1.00 1.05 C ATOM 500 C ILE B 36 -3.144 4.921 -4.356 1.00 1.43 C ATOM 501 O ILE B 36 -3.761 3.880 -4.128 1.00 1.74 O ATOM 502 CB ILE B 36 -1.544 4.407 -6.225 1.00 1.38 C ATOM 503 CG1 ILE B 36 -0.069 4.223 -6.595 1.00 1.29 C ATOM 504 CG2 ILE B 36 -2.207 5.406 -7.163 1.00 1.85 C ATOM 505 CD1 ILE B 36 0.152 3.719 -8.006 1.00 1.59 C ATOM 0 H ILE B 36 -1.299 3.001 -3.884 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.232 5.859 -4.658 1.00 1.05 H new ATOM 0 HB ILE B 36 -2.056 3.451 -6.333 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.447 5.176 -6.475 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.387 3.523 -5.894 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -2.105 5.062 -8.192 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -3.264 5.494 -6.913 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -1.727 6.379 -7.057 1.00 1.85 H new ATOM 0 HD11 ILE B 36 1.221 3.615 -8.192 1.00 1.59 H new ATOM 0 HD12 ILE B 36 -0.334 2.751 -8.127 1.00 1.59 H new ATOM 0 HD13 ILE B 36 -0.272 4.429 -8.716 1.00 1.59 H new ATOM 517 N PRO B 37 -3.742 6.121 -4.266 1.00 1.52 N ATOM 518 CA PRO B 37 -3.074 7.400 -4.549 1.00 1.26 C ATOM 519 C PRO B 37 -2.109 7.808 -3.438 1.00 1.31 C ATOM 520 O PRO B 37 -2.278 7.407 -2.287 1.00 1.67 O ATOM 521 CB PRO B 37 -4.238 8.410 -4.626 1.00 1.57 C ATOM 522 CG PRO B 37 -5.484 7.587 -4.619 1.00 1.96 C ATOM 523 CD PRO B 37 -5.139 6.331 -3.877 1.00 2.02 C ATOM 0 HA PRO B 37 -2.473 7.346 -5.456 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.217 9.097 -3.780 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -4.173 9.015 -5.530 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -6.301 8.118 -4.130 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -5.811 7.364 -5.635 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.249 6.451 -2.799 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.774 5.496 -4.171 1.00 2.02 H new ATOM 531 N PRO B 38 -1.074 8.600 -3.782 1.00 1.27 N ATOM 532 CA PRO B 38 -0.123 9.125 -2.798 1.00 1.71 C ATOM 533 C PRO B 38 -0.840 9.859 -1.670 1.00 1.99 C ATOM 534 O PRO B 38 -1.720 10.685 -1.918 1.00 1.85 O ATOM 535 CB PRO B 38 0.742 10.098 -3.604 1.00 1.88 C ATOM 536 CG PRO B 38 0.634 9.626 -5.015 1.00 1.65 C ATOM 537 CD PRO B 38 -0.746 9.029 -5.154 1.00 1.19 C ATOM 0 HA PRO B 38 0.455 8.334 -2.320 1.00 1.71 H new ATOM 0 HB2 PRO B 38 0.385 11.123 -3.501 1.00 1.88 H new ATOM 0 HB3 PRO B 38 1.776 10.085 -3.261 1.00 1.88 H new ATOM 0 HG2 PRO B 38 0.774 10.451 -5.713 1.00 1.65 H new ATOM 0 HG3 PRO B 38 1.403 8.886 -5.238 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.463 9.759 -5.529 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.752 8.190 -5.850 1.00 1.19 H new ATOM 545 N VAL B 39 -0.465 9.546 -0.438 1.00 2.53 N ATOM 546 CA VAL B 39 -1.144 10.084 0.730 1.00 2.92 C ATOM 547 C VAL B 39 -1.029 11.609 0.808 1.00 2.94 C ATOM 548 O VAL B 39 0.063 12.170 0.921 1.00 3.39 O ATOM 549 CB VAL B 39 -0.627 9.434 2.034 1.00 3.68 C ATOM 550 CG1 VAL B 39 0.871 9.626 2.203 1.00 4.52 C ATOM 551 CG2 VAL B 39 -1.378 9.975 3.237 1.00 3.96 C ATOM 0 H VAL B 39 0.310 8.919 -0.222 1.00 2.53 H new ATOM 0 HA VAL B 39 -2.200 9.836 0.620 1.00 2.92 H new ATOM 0 HB VAL B 39 -0.813 8.362 1.962 1.00 3.68 H new ATOM 0 HG11 VAL B 39 1.196 9.155 3.131 1.00 4.52 H new ATOM 0 HG12 VAL B 39 1.393 9.170 1.362 1.00 4.52 H new ATOM 0 HG13 VAL B 39 1.100 10.691 2.237 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -0.999 9.505 4.144 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -1.235 11.054 3.300 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -2.440 9.756 3.131 1.00 3.96 H new ATOM 561 N GLU B 40 -2.174 12.267 0.721 1.00 2.65 N ATOM 562 CA GLU B 40 -2.248 13.713 0.833 1.00 2.74 C ATOM 563 C GLU B 40 -3.240 14.096 1.926 1.00 3.10 C ATOM 564 O GLU B 40 -4.447 14.166 1.680 1.00 3.45 O ATOM 565 CB GLU B 40 -2.671 14.347 -0.497 1.00 2.44 C ATOM 566 CG GLU B 40 -1.637 14.216 -1.605 1.00 2.64 C ATOM 567 CD GLU B 40 -0.314 14.873 -1.263 1.00 2.87 C ATOM 568 OE1 GLU B 40 -0.310 15.817 -0.444 1.00 3.47 O ATOM 569 OE2 GLU B 40 0.732 14.449 -1.800 1.00 2.98 O ATOM 0 H GLU B 40 -3.076 11.814 0.571 1.00 2.65 H new ATOM 0 HA GLU B 40 -1.257 14.087 1.091 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -3.602 13.886 -0.827 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -2.880 15.404 -0.333 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -1.468 13.160 -1.814 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -2.032 14.662 -2.518 1.00 2.64 H new ATOM 576 N ALA B 41 -2.720 14.291 3.139 1.00 3.25 N ATOM 577 CA ALA B 41 -3.508 14.700 4.309 1.00 3.66 C ATOM 578 C ALA B 41 -4.405 13.579 4.840 1.00 3.50 C ATOM 579 O ALA B 41 -4.809 13.602 6.003 1.00 3.77 O ATOM 580 CB ALA B 41 -4.330 15.944 4.006 1.00 4.09 C ATOM 0 H ALA B 41 -1.728 14.169 3.342 1.00 3.25 H new ATOM 0 HA ALA B 41 -2.792 14.935 5.097 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -4.904 16.225 4.889 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -3.664 16.762 3.730 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -5.012 15.738 3.181 1.00 4.09 H new ATOM 586 N GLU B 42 -4.709 12.603 4.003 1.00 3.29 N ATOM 587 CA GLU B 42 -5.557 11.490 4.404 1.00 3.23 C ATOM 588 C GLU B 42 -4.698 10.289 4.768 1.00 2.80 C ATOM 589 O GLU B 42 -4.630 9.308 4.027 1.00 3.07 O ATOM 590 CB GLU B 42 -6.524 11.122 3.280 1.00 3.77 C ATOM 591 CG GLU B 42 -7.344 12.297 2.779 1.00 4.31 C ATOM 592 CD GLU B 42 -8.170 11.944 1.563 1.00 4.93 C ATOM 593 OE1 GLU B 42 -7.626 11.974 0.438 1.00 5.32 O ATOM 594 OE2 GLU B 42 -9.370 11.638 1.723 1.00 5.23 O ATOM 0 H GLU B 42 -4.381 12.557 3.038 1.00 3.29 H new ATOM 0 HA GLU B 42 -6.138 11.790 5.276 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -5.959 10.702 2.448 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -7.199 10.342 3.633 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -8.003 12.643 3.575 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -6.678 13.124 2.535 1.00 4.31 H new ATOM 601 N ARG B 43 -4.032 10.373 5.907 1.00 2.49 N ATOM 602 CA ARG B 43 -3.137 9.313 6.337 1.00 2.34 C ATOM 603 C ARG B 43 -3.918 8.201 7.016 1.00 2.04 C ATOM 604 O ARG B 43 -3.888 8.055 8.239 1.00 2.30 O ATOM 605 CB ARG B 43 -2.063 9.848 7.280 1.00 2.80 C ATOM 606 CG ARG B 43 -1.253 10.997 6.703 1.00 3.35 C ATOM 607 CD ARG B 43 0.089 11.113 7.399 1.00 4.31 C ATOM 608 NE ARG B 43 0.837 12.291 6.969 1.00 4.98 N ATOM 609 CZ ARG B 43 1.871 12.258 6.130 1.00 5.90 C ATOM 610 NH1 ARG B 43 2.227 11.126 5.533 1.00 6.19 N ATOM 611 NH2 ARG B 43 2.537 13.374 5.867 1.00 6.74 N ATOM 0 H ARG B 43 -4.094 11.163 6.549 1.00 2.49 H new ATOM 0 HA ARG B 43 -2.645 8.912 5.451 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -2.537 10.179 8.204 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -1.386 9.035 7.542 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -1.101 10.841 5.635 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -1.807 11.929 6.813 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -0.066 11.158 8.477 1.00 4.31 H new ATOM 0 HD3 ARG B 43 0.678 10.218 7.198 1.00 4.31 H new ATOM 0 HE ARG B 43 0.549 13.198 7.335 1.00 4.98 H new ATOM 0 HH11 ARG B 43 1.706 10.268 5.715 1.00 6.19 H new ATOM 0 HH12 ARG B 43 3.021 11.115 4.893 1.00 6.19 H new ATOM 0 HH21 ARG B 43 2.257 14.251 6.306 1.00 6.74 H new ATOM 0 HH22 ARG B 43 3.330 13.356 5.225 1.00 6.74 H new ATOM 625 N THR B 44 -4.618 7.424 6.212 1.00 1.74 N ATOM 626 CA THR B 44 -5.434 6.339 6.719 1.00 1.49 C ATOM 627 C THR B 44 -4.860 4.977 6.324 1.00 1.26 C ATOM 628 O THR B 44 -5.212 4.427 5.279 1.00 1.13 O ATOM 629 CB THR B 44 -6.878 6.456 6.193 1.00 1.47 C ATOM 630 OG1 THR B 44 -6.869 6.564 4.761 1.00 1.56 O ATOM 631 CG2 THR B 44 -7.577 7.668 6.786 1.00 1.71 C ATOM 0 H THR B 44 -4.637 7.526 5.197 1.00 1.74 H new ATOM 0 HA THR B 44 -5.436 6.414 7.806 1.00 1.49 H new ATOM 0 HB THR B 44 -7.421 5.560 6.492 1.00 1.47 H new ATOM 0 HG1 THR B 44 -6.254 5.899 4.387 1.00 1.56 H new ATOM 0 HG21 THR B 44 -8.594 7.727 6.398 1.00 1.71 H new ATOM 0 HG22 THR B 44 -7.607 7.576 7.872 1.00 1.71 H new ATOM 0 HG23 THR B 44 -7.032 8.572 6.514 1.00 1.71 H new ATOM 639 N PRO B 45 -3.965 4.408 7.151 1.00 1.32 N ATOM 640 CA PRO B 45 -3.387 3.084 6.903 1.00 1.21 C ATOM 641 C PRO B 45 -4.400 1.970 7.167 1.00 1.05 C ATOM 642 O PRO B 45 -4.158 0.805 6.863 1.00 1.03 O ATOM 643 CB PRO B 45 -2.218 2.994 7.900 1.00 1.51 C ATOM 644 CG PRO B 45 -2.073 4.365 8.480 1.00 1.74 C ATOM 645 CD PRO B 45 -3.428 5.005 8.378 1.00 1.61 C ATOM 0 HA PRO B 45 -3.075 2.962 5.866 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -2.423 2.259 8.679 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -1.301 2.681 7.401 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -1.742 4.316 9.517 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -1.327 4.942 7.934 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -4.050 4.781 9.245 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -3.360 6.091 8.306 1.00 1.61 H new ATOM 653 N TRP B 46 -5.532 2.353 7.738 1.00 1.03 N ATOM 654 CA TRP B 46 -6.622 1.429 8.026 1.00 1.02 C ATOM 655 C TRP B 46 -7.715 1.552 6.968 1.00 0.92 C ATOM 656 O TRP B 46 -8.902 1.394 7.253 1.00 1.16 O ATOM 657 CB TRP B 46 -7.192 1.716 9.422 1.00 1.17 C ATOM 658 CG TRP B 46 -7.240 3.183 9.745 1.00 1.26 C ATOM 659 CD1 TRP B 46 -8.196 4.080 9.361 1.00 1.50 C ATOM 660 CD2 TRP B 46 -6.281 3.923 10.513 1.00 1.48 C ATOM 661 NE1 TRP B 46 -7.888 5.330 9.837 1.00 1.88 N ATOM 662 CE2 TRP B 46 -6.720 5.259 10.550 1.00 1.82 C ATOM 663 CE3 TRP B 46 -5.094 3.586 11.174 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -6.015 6.257 11.216 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -4.396 4.579 11.837 1.00 1.96 C ATOM 666 CH2 TRP B 46 -4.858 5.899 11.853 1.00 2.19 C ATOM 0 H TRP B 46 -5.722 3.316 8.016 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.238 0.409 8.005 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.198 1.301 9.490 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -6.585 1.205 10.169 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -9.067 3.841 8.769 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -8.439 6.175 9.685 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -4.730 2.569 11.166 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -6.368 7.277 11.230 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -3.479 4.331 12.351 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -4.290 6.652 12.379 1.00 2.19 H new ATOM 677 N ASN B 47 -7.299 1.850 5.748 1.00 0.78 N ATOM 678 CA ASN B 47 -8.218 1.996 4.628 1.00 0.85 C ATOM 679 C ASN B 47 -7.708 1.185 3.452 1.00 0.71 C ATOM 680 O ASN B 47 -6.861 1.658 2.702 1.00 0.73 O ATOM 681 CB ASN B 47 -8.343 3.470 4.214 1.00 1.10 C ATOM 682 CG ASN B 47 -9.288 3.679 3.036 1.00 1.54 C ATOM 683 OD1 ASN B 47 -9.039 4.517 2.166 1.00 1.79 O ATOM 684 ND2 ASN B 47 -10.394 2.946 3.014 1.00 2.31 N ATOM 0 H ASN B 47 -6.319 1.997 5.505 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.200 1.636 4.934 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -8.697 4.052 5.065 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -7.356 3.854 3.954 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -11.071 3.067 2.261 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -10.567 2.262 3.751 1.00 2.31 H new ATOM 691 N CYS B 48 -8.208 -0.030 3.291 1.00 0.60 N ATOM 692 CA CYS B 48 -7.722 -0.896 2.231 1.00 0.48 C ATOM 693 C CYS B 48 -8.592 -0.733 0.995 1.00 0.49 C ATOM 694 O CYS B 48 -9.805 -0.949 1.039 1.00 0.54 O ATOM 695 CB CYS B 48 -7.727 -2.357 2.694 1.00 0.43 C ATOM 696 SG CYS B 48 -6.958 -3.535 1.548 1.00 0.35 S ATOM 0 H CYS B 48 -8.941 -0.434 3.873 1.00 0.60 H new ATOM 0 HA CYS B 48 -6.698 -0.615 1.985 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.212 -2.419 3.653 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.759 -2.663 2.866 1.00 0.43 H new ATOM 701 N ILE B 49 -7.965 -0.365 -0.107 1.00 0.48 N ATOM 702 CA ILE B 49 -8.680 -0.138 -1.354 1.00 0.53 C ATOM 703 C ILE B 49 -8.980 -1.447 -2.083 1.00 0.46 C ATOM 704 O ILE B 49 -9.967 -1.544 -2.814 1.00 0.51 O ATOM 705 CB ILE B 49 -7.905 0.821 -2.292 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.402 0.524 -2.261 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.168 2.271 -1.909 1.00 0.78 C ATOM 708 CD1 ILE B 49 -5.593 1.375 -3.216 1.00 0.68 C ATOM 0 H ILE B 49 -6.958 -0.216 -0.166 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.627 0.331 -1.085 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.262 0.659 -3.309 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.031 0.678 -1.248 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.243 -0.527 -2.502 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -7.615 2.930 -2.579 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.234 2.481 -1.991 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -7.843 2.441 -0.883 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.539 1.108 -3.138 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -5.936 1.203 -4.236 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -5.720 2.427 -2.963 1.00 0.68 H new ATOM 720 N PHE B 50 -8.154 -2.461 -1.860 1.00 0.40 N ATOM 721 CA PHE B 50 -8.325 -3.733 -2.556 1.00 0.44 C ATOM 722 C PHE B 50 -9.417 -4.570 -1.899 1.00 0.49 C ATOM 723 O PHE B 50 -10.197 -5.239 -2.580 1.00 0.65 O ATOM 724 CB PHE B 50 -7.001 -4.501 -2.648 1.00 0.48 C ATOM 725 CG PHE B 50 -6.088 -3.923 -3.688 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.298 -2.825 -3.399 1.00 0.55 C ATOM 727 CD2 PHE B 50 -6.042 -4.460 -4.965 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.475 -2.273 -4.359 1.00 0.69 C ATOM 729 CE2 PHE B 50 -5.224 -3.912 -5.933 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.439 -2.817 -5.629 1.00 0.67 C ATOM 0 H PHE B 50 -7.368 -2.431 -1.211 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.643 -3.518 -3.576 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -6.503 -4.483 -1.678 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -7.203 -5.546 -2.883 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.326 -2.394 -2.409 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -6.653 -5.317 -5.206 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -3.860 -1.418 -4.119 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -5.198 -4.338 -6.925 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.797 -2.386 -6.383 1.00 0.67 H new ATOM 740 N CYS B 51 -9.492 -4.500 -0.574 1.00 0.43 N ATOM 741 CA CYS B 51 -10.501 -5.238 0.181 1.00 0.54 C ATOM 742 C CYS B 51 -11.911 -4.749 -0.126 1.00 0.72 C ATOM 743 O CYS B 51 -12.880 -5.467 0.103 1.00 0.99 O ATOM 744 CB CYS B 51 -10.238 -5.180 1.691 1.00 0.44 C ATOM 745 SG CYS B 51 -9.116 -6.468 2.291 1.00 0.48 S ATOM 0 H CYS B 51 -8.865 -3.938 0.001 1.00 0.43 H new ATOM 0 HA CYS B 51 -10.425 -6.277 -0.139 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.821 -4.204 1.940 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.188 -5.265 2.219 1.00 0.44 H new ATOM 750 N ARG B 52 -12.040 -3.537 -0.652 1.00 0.70 N ATOM 751 CA ARG B 52 -13.358 -2.965 -0.869 1.00 0.95 C ATOM 752 C ARG B 52 -13.740 -3.070 -2.342 1.00 1.06 C ATOM 753 O ARG B 52 -14.779 -2.570 -2.762 1.00 1.24 O ATOM 754 CB ARG B 52 -13.405 -1.505 -0.406 1.00 1.08 C ATOM 755 CG ARG B 52 -13.160 -1.338 1.085 1.00 1.39 C ATOM 756 CD ARG B 52 -13.290 0.111 1.529 1.00 1.65 C ATOM 757 NE ARG B 52 -13.148 0.238 2.978 1.00 2.26 N ATOM 758 CZ ARG B 52 -13.370 1.356 3.664 1.00 2.98 C ATOM 759 NH1 ARG B 52 -13.692 2.477 3.036 1.00 3.10 N ATOM 760 NH2 ARG B 52 -13.249 1.355 4.984 1.00 4.00 N ATOM 0 H ARG B 52 -11.261 -2.941 -0.931 1.00 0.70 H new ATOM 0 HA ARG B 52 -14.079 -3.529 -0.277 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.658 -0.933 -0.956 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.378 -1.083 -0.657 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -13.870 -1.951 1.639 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.163 -1.704 1.331 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -12.530 0.715 1.033 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -14.260 0.502 1.221 1.00 1.65 H new ATOM 0 HE ARG B 52 -12.858 -0.589 3.500 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -13.771 2.487 2.019 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -13.861 3.330 3.569 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -12.986 0.498 5.471 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -13.419 2.211 5.512 1.00 4.00 H new ATOM 774 N MET B 53 -12.885 -3.724 -3.120 1.00 1.05 N ATOM 775 CA MET B 53 -13.151 -3.942 -4.540 1.00 1.25 C ATOM 776 C MET B 53 -13.094 -5.426 -4.871 1.00 1.89 C ATOM 777 O MET B 53 -13.437 -5.842 -5.976 1.00 2.26 O ATOM 778 CB MET B 53 -12.151 -3.174 -5.405 1.00 1.60 C ATOM 779 CG MET B 53 -12.247 -1.666 -5.255 1.00 2.25 C ATOM 780 SD MET B 53 -11.038 -0.786 -6.263 1.00 3.15 S ATOM 781 CE MET B 53 -11.568 -1.245 -7.913 1.00 3.89 C ATOM 0 H MET B 53 -12.001 -4.113 -2.793 1.00 1.05 H new ATOM 0 HA MET B 53 -14.153 -3.571 -4.756 1.00 1.25 H new ATOM 0 HB2 MET B 53 -11.141 -3.492 -5.147 1.00 1.60 H new ATOM 0 HB3 MET B 53 -12.311 -3.437 -6.451 1.00 1.60 H new ATOM 0 HG2 MET B 53 -13.250 -1.341 -5.532 1.00 2.25 H new ATOM 0 HG3 MET B 53 -12.103 -1.400 -4.208 1.00 2.25 H new ATOM 0 HE1 MET B 53 -11.129 -0.561 -8.640 1.00 3.89 H new ATOM 0 HE2 MET B 53 -11.243 -2.263 -8.130 1.00 3.89 H new ATOM 0 HE3 MET B 53 -12.655 -1.191 -7.974 1.00 3.89 H new ATOM 791 N LYS B 54 -12.656 -6.213 -3.897 1.00 2.40 N ATOM 792 CA LYS B 54 -12.563 -7.660 -4.046 1.00 3.39 C ATOM 793 C LYS B 54 -13.933 -8.257 -4.364 1.00 3.99 C ATOM 794 O LYS B 54 -14.159 -8.767 -5.461 1.00 4.56 O ATOM 795 CB LYS B 54 -11.993 -8.280 -2.764 1.00 4.01 C ATOM 796 CG LYS B 54 -11.852 -9.794 -2.811 1.00 5.08 C ATOM 797 CD LYS B 54 -10.797 -10.232 -3.814 1.00 5.72 C ATOM 798 CE LYS B 54 -10.655 -11.744 -3.837 1.00 6.67 C ATOM 799 NZ LYS B 54 -9.571 -12.191 -4.750 1.00 7.25 N ATOM 0 H LYS B 54 -12.356 -5.869 -2.985 1.00 2.40 H new ATOM 0 HA LYS B 54 -11.893 -7.885 -4.876 1.00 3.39 H new ATOM 0 HB2 LYS B 54 -11.015 -7.842 -2.566 1.00 4.01 H new ATOM 0 HB3 LYS B 54 -12.638 -8.012 -1.927 1.00 4.01 H new ATOM 0 HG2 LYS B 54 -11.588 -10.165 -1.821 1.00 5.08 H new ATOM 0 HG3 LYS B 54 -12.811 -10.240 -3.074 1.00 5.08 H new ATOM 0 HD2 LYS B 54 -11.066 -9.874 -4.808 1.00 5.72 H new ATOM 0 HD3 LYS B 54 -9.839 -9.778 -3.560 1.00 5.72 H new ATOM 0 HE2 LYS B 54 -10.450 -12.104 -2.829 1.00 6.67 H new ATOM 0 HE3 LYS B 54 -11.599 -12.191 -4.149 1.00 6.67 H new ATOM 0 HZ1 LYS B 54 -9.510 -13.229 -4.734 1.00 7.25 H new ATOM 0 HZ2 LYS B 54 -9.778 -11.871 -5.718 1.00 7.25 H new ATOM 0 HZ3 LYS B 54 -8.665 -11.786 -4.438 1.00 7.25 H new ATOM 813 N GLU B 55 -14.844 -8.175 -3.405 1.00 4.33 N ATOM 814 CA GLU B 55 -16.190 -8.688 -3.582 1.00 5.27 C ATOM 815 C GLU B 55 -17.190 -7.843 -2.801 1.00 5.96 C ATOM 816 O GLU B 55 -17.849 -8.319 -1.874 1.00 6.43 O ATOM 817 CB GLU B 55 -16.265 -10.153 -3.151 1.00 5.69 C ATOM 818 CG GLU B 55 -15.688 -10.427 -1.771 1.00 6.52 C ATOM 819 CD GLU B 55 -15.881 -11.863 -1.340 1.00 7.29 C ATOM 820 OE1 GLU B 55 -15.114 -12.737 -1.800 1.00 7.78 O ATOM 821 OE2 GLU B 55 -16.811 -12.129 -0.549 1.00 7.63 O ATOM 0 H GLU B 55 -14.671 -7.755 -2.492 1.00 4.33 H new ATOM 0 HA GLU B 55 -16.447 -8.630 -4.640 1.00 5.27 H new ATOM 0 HB2 GLU B 55 -17.307 -10.472 -3.167 1.00 5.69 H new ATOM 0 HB3 GLU B 55 -15.734 -10.763 -3.882 1.00 5.69 H new ATOM 0 HG2 GLU B 55 -14.624 -10.191 -1.772 1.00 6.52 H new ATOM 0 HG3 GLU B 55 -16.161 -9.766 -1.045 1.00 6.52 H new ATOM 828 N SER B 56 -17.300 -6.586 -3.182 1.00 6.33 N ATOM 829 CA SER B 56 -18.198 -5.671 -2.508 1.00 7.22 C ATOM 830 C SER B 56 -18.816 -4.712 -3.523 1.00 7.88 C ATOM 831 O SER B 56 -18.259 -3.614 -3.734 1.00 8.36 O ATOM 832 CB SER B 56 -17.441 -4.906 -1.416 1.00 7.53 C ATOM 833 OG SER B 56 -18.332 -4.291 -0.497 1.00 7.88 O ATOM 834 OXT SER B 56 -19.848 -5.080 -4.123 1.00 8.15 O ATOM 0 H SER B 56 -16.778 -6.175 -3.956 1.00 6.33 H new ATOM 0 HA SER B 56 -19.003 -6.233 -2.034 1.00 7.22 H new ATOM 0 HB2 SER B 56 -16.781 -5.590 -0.882 1.00 7.53 H new ATOM 0 HB3 SER B 56 -16.808 -4.146 -1.875 1.00 7.53 H new ATOM 0 HG SER B 56 -17.818 -3.813 0.187 1.00 7.88 H new TER 840 SER B 56 HETATM 841 ZN ZN B 101 -7.008 -5.591 2.566 1.00 0.41 ZN HETATM 842 ZN ZN B 102 6.105 0.762 -0.363 1.00 0.28 ZN