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 -170:sc= 0.392 USER MOD Set 1.2: B 31 HIS : no HE2:sc= -0.537 K(o=-0.15,f=-4.2!) USER MOD Single : B 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl -160:sc= -0.126 (180deg=-0.624) USER MOD Single : B 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 7 ASN : amide:sc= -0.0706 X(o=-0.071,f=-0.22) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 HIS : no HE2:sc= -5.2! C(o=-5.2!,f=-6.9!) USER MOD Single : B 44 THR OG1 : rot 37:sc= -0.629 USER MOD Single : B 47 ASN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : B 53 MET CE :methyl 167:sc= -0.125 (180deg=-0.536) USER MOD Single : B 54 LYS NZ :NH3+ -135:sc= -0.0401 (180deg=-0.334) USER MOD Single : B 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY B 1 3.964 -11.876 -5.047 1.00 8.90 N ATOM 2 CA GLY B 1 3.318 -11.134 -3.939 1.00 8.68 C ATOM 3 C GLY B 1 3.205 -11.974 -2.685 1.00 8.26 C ATOM 4 O GLY B 1 2.773 -13.126 -2.745 1.00 8.36 O ATOM 0 H1 GLY B 1 4.022 -11.265 -5.887 1.00 8.90 H new ATOM 0 H2 GLY B 1 4.922 -12.163 -4.761 1.00 8.90 H new ATOM 0 H3 GLY B 1 3.402 -12.722 -5.272 1.00 8.90 H new ATOM 0 HA2 GLY B 1 3.893 -10.234 -3.722 1.00 8.68 H new ATOM 0 HA3 GLY B 1 2.325 -10.811 -4.250 1.00 8.68 H new ATOM 10 N ALA B 2 3.609 -11.396 -1.550 1.00 8.09 N ATOM 11 CA ALA B 2 3.554 -12.073 -0.253 1.00 8.03 C ATOM 12 C ALA B 2 4.429 -13.319 -0.242 1.00 7.56 C ATOM 13 O ALA B 2 4.035 -14.367 0.268 1.00 7.82 O ATOM 14 CB ALA B 2 2.114 -12.414 0.124 1.00 9.03 C ATOM 0 H ALA B 2 3.982 -10.448 -1.505 1.00 8.09 H new ATOM 0 HA ALA B 2 3.946 -11.386 0.497 1.00 8.03 H new ATOM 0 HB1 ALA B 2 2.100 -12.916 1.091 1.00 9.03 H new ATOM 0 HB2 ALA B 2 1.526 -11.498 0.182 1.00 9.03 H new ATOM 0 HB3 ALA B 2 1.686 -13.072 -0.632 1.00 9.03 H new ATOM 20 N MET B 3 5.614 -13.194 -0.815 1.00 7.17 N ATOM 21 CA MET B 3 6.563 -14.295 -0.848 1.00 7.06 C ATOM 22 C MET B 3 7.988 -13.747 -0.917 1.00 6.23 C ATOM 23 O MET B 3 8.946 -14.478 -1.169 1.00 6.40 O ATOM 24 CB MET B 3 6.257 -15.209 -2.046 1.00 7.92 C ATOM 25 CG MET B 3 7.019 -16.527 -2.040 1.00 8.62 C ATOM 26 SD MET B 3 6.529 -17.619 -3.391 1.00 9.67 S ATOM 27 CE MET B 3 4.843 -18.005 -2.922 1.00 10.07 C ATOM 0 H MET B 3 5.943 -12.340 -1.265 1.00 7.17 H new ATOM 0 HA MET B 3 6.471 -14.887 0.062 1.00 7.06 H new ATOM 0 HB2 MET B 3 5.188 -15.421 -2.062 1.00 7.92 H new ATOM 0 HB3 MET B 3 6.490 -14.673 -2.966 1.00 7.92 H new ATOM 0 HG2 MET B 3 8.088 -16.325 -2.111 1.00 8.62 H new ATOM 0 HG3 MET B 3 6.853 -17.034 -1.090 1.00 8.62 H new ATOM 0 HE1 MET B 3 4.524 -18.916 -3.429 1.00 10.07 H new ATOM 0 HE2 MET B 3 4.790 -18.152 -1.843 1.00 10.07 H new ATOM 0 HE3 MET B 3 4.188 -17.182 -3.208 1.00 10.07 H new ATOM 37 N GLY B 4 8.121 -12.453 -0.665 1.00 5.65 N ATOM 38 CA GLY B 4 9.421 -11.812 -0.728 1.00 5.18 C ATOM 39 C GLY B 4 9.931 -11.429 0.645 1.00 4.21 C ATOM 40 O GLY B 4 9.461 -11.952 1.655 1.00 4.11 O ATOM 0 H GLY B 4 7.350 -11.833 -0.417 1.00 5.65 H new ATOM 0 HA2 GLY B 4 10.134 -12.484 -1.205 1.00 5.18 H new ATOM 0 HA3 GLY B 4 9.356 -10.921 -1.352 1.00 5.18 H new ATOM 44 N MET B 5 10.885 -10.514 0.689 1.00 3.94 N ATOM 45 CA MET B 5 11.464 -10.073 1.950 1.00 3.47 C ATOM 46 C MET B 5 11.341 -8.563 2.090 1.00 3.07 C ATOM 47 O MET B 5 12.344 -7.852 2.124 1.00 3.39 O ATOM 48 CB MET B 5 12.934 -10.496 2.049 1.00 4.25 C ATOM 49 CG MET B 5 13.136 -12.005 2.100 1.00 4.77 C ATOM 50 SD MET B 5 14.878 -12.470 2.184 1.00 5.61 S ATOM 51 CE MET B 5 14.745 -14.257 2.213 1.00 5.97 C ATOM 0 H MET B 5 11.277 -10.060 -0.136 1.00 3.94 H new ATOM 0 HA MET B 5 10.914 -10.547 2.763 1.00 3.47 H new ATOM 0 HB2 MET B 5 13.477 -10.095 1.193 1.00 4.25 H new ATOM 0 HB3 MET B 5 13.372 -10.050 2.942 1.00 4.25 H new ATOM 0 HG2 MET B 5 12.614 -12.409 2.968 1.00 4.77 H new ATOM 0 HG3 MET B 5 12.685 -12.458 1.217 1.00 4.77 H new ATOM 0 HE1 MET B 5 15.742 -14.695 2.264 1.00 5.97 H new ATOM 0 HE2 MET B 5 14.168 -14.565 3.085 1.00 5.97 H new ATOM 0 HE3 MET B 5 14.244 -14.599 1.307 1.00 5.97 H new ATOM 61 N ARG B 6 10.097 -8.092 2.173 1.00 2.83 N ATOM 62 CA ARG B 6 9.795 -6.666 2.270 1.00 2.56 C ATOM 63 C ARG B 6 10.336 -5.905 1.062 1.00 2.34 C ATOM 64 O ARG B 6 11.479 -5.446 1.053 1.00 2.51 O ATOM 65 CB ARG B 6 10.350 -6.072 3.567 1.00 2.87 C ATOM 66 CG ARG B 6 9.603 -6.509 4.819 1.00 3.36 C ATOM 67 CD ARG B 6 10.191 -5.862 6.062 1.00 3.66 C ATOM 68 NE ARG B 6 9.410 -6.148 7.264 1.00 4.15 N ATOM 69 CZ ARG B 6 9.854 -5.939 8.504 1.00 4.78 C ATOM 70 NH1 ARG B 6 11.073 -5.455 8.703 1.00 4.92 N ATOM 71 NH2 ARG B 6 9.075 -6.206 9.544 1.00 5.55 N ATOM 0 H ARG B 6 9.270 -8.690 2.175 1.00 2.83 H new ATOM 0 HA ARG B 6 8.710 -6.561 2.282 1.00 2.56 H new ATOM 0 HB2 ARG B 6 11.398 -6.355 3.665 1.00 2.87 H new ATOM 0 HB3 ARG B 6 10.319 -4.985 3.499 1.00 2.87 H new ATOM 0 HG2 ARG B 6 8.550 -6.242 4.730 1.00 3.36 H new ATOM 0 HG3 ARG B 6 9.649 -7.594 4.914 1.00 3.36 H new ATOM 0 HD2 ARG B 6 11.212 -6.216 6.203 1.00 3.66 H new ATOM 0 HD3 ARG B 6 10.245 -4.783 5.916 1.00 3.66 H new ATOM 0 HE ARG B 6 8.471 -6.529 7.148 1.00 4.15 H new ATOM 0 HH11 ARG B 6 11.673 -5.242 7.906 1.00 4.92 H new ATOM 0 HH12 ARG B 6 11.410 -5.296 9.653 1.00 4.92 H new ATOM 0 HH21 ARG B 6 8.134 -6.572 9.396 1.00 5.55 H new ATOM 0 HH22 ARG B 6 9.417 -6.045 10.492 1.00 5.55 H new ATOM 85 N ASN B 7 9.493 -5.750 0.054 1.00 2.19 N ATOM 86 CA ASN B 7 9.887 -5.094 -1.191 1.00 2.08 C ATOM 87 C ASN B 7 9.814 -3.575 -1.031 1.00 1.65 C ATOM 88 O ASN B 7 9.988 -2.819 -1.982 1.00 1.77 O ATOM 89 CB ASN B 7 8.987 -5.567 -2.343 1.00 2.41 C ATOM 90 CG ASN B 7 9.534 -5.221 -3.721 1.00 2.64 C ATOM 91 OD1 ASN B 7 9.174 -4.203 -4.313 1.00 3.41 O ATOM 92 ND2 ASN B 7 10.408 -6.071 -4.243 1.00 2.39 N ATOM 0 H ASN B 7 8.525 -6.070 0.070 1.00 2.19 H new ATOM 0 HA ASN B 7 10.916 -5.364 -1.427 1.00 2.08 H new ATOM 0 HB2 ASN B 7 8.857 -6.647 -2.273 1.00 2.41 H new ATOM 0 HB3 ASN B 7 8.000 -5.119 -2.230 1.00 2.41 H new ATOM 0 HD21 ASN B 7 10.806 -5.892 -5.165 1.00 2.39 H new ATOM 0 HD22 ASN B 7 10.682 -6.904 -3.723 1.00 2.39 H new ATOM 99 N LEU B 8 9.586 -3.139 0.205 1.00 1.35 N ATOM 100 CA LEU B 8 9.479 -1.718 0.521 1.00 1.05 C ATOM 101 C LEU B 8 10.820 -1.002 0.363 1.00 0.94 C ATOM 102 O LEU B 8 10.878 0.227 0.379 1.00 1.20 O ATOM 103 CB LEU B 8 8.919 -1.525 1.938 1.00 1.07 C ATOM 104 CG LEU B 8 9.688 -2.221 3.065 1.00 1.19 C ATOM 105 CD1 LEU B 8 10.800 -1.328 3.602 1.00 1.32 C ATOM 106 CD2 LEU B 8 8.736 -2.623 4.179 1.00 1.43 C ATOM 0 H LEU B 8 9.471 -3.755 1.010 1.00 1.35 H new ATOM 0 HA LEU B 8 8.786 -1.270 -0.191 1.00 1.05 H new ATOM 0 HB2 LEU B 8 8.888 -0.457 2.152 1.00 1.07 H new ATOM 0 HB3 LEU B 8 7.890 -1.883 1.952 1.00 1.07 H new ATOM 0 HG LEU B 8 10.151 -3.121 2.659 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.330 -1.847 4.401 1.00 1.32 H new ATOM 0 HD12 LEU B 8 11.497 -1.092 2.798 1.00 1.32 H new ATOM 0 HD13 LEU B 8 10.370 -0.405 3.992 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.294 -3.117 4.974 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.246 -1.734 4.577 1.00 1.43 H new ATOM 0 HD23 LEU B 8 7.984 -3.307 3.786 1.00 1.43 H new ATOM 118 N ASP B 9 11.891 -1.771 0.194 1.00 0.94 N ATOM 119 CA ASP B 9 13.203 -1.189 -0.069 1.00 1.23 C ATOM 120 C ASP B 9 13.218 -0.608 -1.473 1.00 1.14 C ATOM 121 O ASP B 9 13.837 0.420 -1.740 1.00 1.47 O ATOM 122 CB ASP B 9 14.309 -2.236 0.080 1.00 1.62 C ATOM 123 CG ASP B 9 15.691 -1.657 -0.166 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.267 -1.063 0.771 1.00 2.46 O ATOM 125 OD2 ASP B 9 16.209 -1.787 -1.296 1.00 2.61 O ATOM 0 H ASP B 9 11.878 -2.790 0.234 1.00 0.94 H new ATOM 0 HA ASP B 9 13.391 -0.400 0.659 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.270 -2.662 1.083 1.00 1.62 H new ATOM 0 HB3 ASP B 9 14.130 -3.052 -0.620 1.00 1.62 H new ATOM 130 N GLU B 10 12.505 -1.277 -2.363 1.00 0.84 N ATOM 131 CA GLU B 10 12.359 -0.823 -3.737 1.00 0.80 C ATOM 132 C GLU B 10 11.110 0.036 -3.881 1.00 0.65 C ATOM 133 O GLU B 10 10.670 0.350 -4.988 1.00 0.75 O ATOM 134 CB GLU B 10 12.304 -2.020 -4.678 1.00 0.91 C ATOM 135 CG GLU B 10 13.558 -2.875 -4.618 1.00 1.39 C ATOM 136 CD GLU B 10 13.487 -4.092 -5.510 1.00 2.01 C ATOM 137 OE1 GLU B 10 13.563 -3.932 -6.745 1.00 2.28 O ATOM 138 OE2 GLU B 10 13.339 -5.213 -4.984 1.00 2.67 O ATOM 0 H GLU B 10 12.013 -2.146 -2.156 1.00 0.84 H new ATOM 0 HA GLU B 10 13.223 -0.213 -4.003 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.439 -2.634 -4.427 1.00 0.91 H new ATOM 0 HB3 GLU B 10 12.159 -1.667 -5.699 1.00 0.91 H new ATOM 0 HG2 GLU B 10 14.418 -2.270 -4.906 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.724 -3.195 -3.589 1.00 1.39 H new ATOM 145 N CYS B 11 10.555 0.412 -2.743 1.00 0.50 N ATOM 146 CA CYS B 11 9.397 1.280 -2.692 1.00 0.37 C ATOM 147 C CYS B 11 9.848 2.670 -2.278 1.00 0.30 C ATOM 148 O CYS B 11 9.951 2.977 -1.087 1.00 0.30 O ATOM 149 CB CYS B 11 8.377 0.719 -1.706 1.00 0.34 C ATOM 150 SG CYS B 11 6.819 1.628 -1.589 1.00 0.26 S ATOM 0 H CYS B 11 10.897 0.122 -1.827 1.00 0.50 H new ATOM 0 HA CYS B 11 8.923 1.338 -3.672 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.156 -0.311 -1.987 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.834 0.688 -0.717 1.00 0.34 H new ATOM 155 N GLU B 12 10.119 3.506 -3.264 1.00 0.31 N ATOM 156 CA GLU B 12 10.670 4.828 -3.022 1.00 0.32 C ATOM 157 C GLU B 12 9.678 5.691 -2.261 1.00 0.24 C ATOM 158 O GLU B 12 10.061 6.538 -1.455 1.00 0.27 O ATOM 159 CB GLU B 12 11.046 5.482 -4.347 1.00 0.45 C ATOM 160 CG GLU B 12 11.895 4.585 -5.234 1.00 1.12 C ATOM 161 CD GLU B 12 12.373 5.274 -6.492 1.00 1.78 C ATOM 162 OE1 GLU B 12 11.536 5.578 -7.367 1.00 2.54 O ATOM 163 OE2 GLU B 12 13.594 5.500 -6.621 1.00 2.04 O ATOM 0 H GLU B 12 9.965 3.290 -4.249 1.00 0.31 H new ATOM 0 HA GLU B 12 11.567 4.729 -2.411 1.00 0.32 H new ATOM 0 HB2 GLU B 12 10.136 5.756 -4.882 1.00 0.45 H new ATOM 0 HB3 GLU B 12 11.589 6.406 -4.148 1.00 0.45 H new ATOM 0 HG2 GLU B 12 12.759 4.237 -4.667 1.00 1.12 H new ATOM 0 HG3 GLU B 12 11.316 3.703 -5.508 1.00 1.12 H new ATOM 170 N VAL B 13 8.399 5.441 -2.486 1.00 0.23 N ATOM 171 CA VAL B 13 7.355 6.194 -1.825 1.00 0.22 C ATOM 172 C VAL B 13 7.303 5.860 -0.329 1.00 0.19 C ATOM 173 O VAL B 13 6.914 6.693 0.488 1.00 0.22 O ATOM 174 CB VAL B 13 5.982 5.964 -2.498 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.627 4.493 -2.542 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.892 6.749 -1.793 1.00 0.81 C ATOM 0 H VAL B 13 8.062 4.720 -3.124 1.00 0.23 H new ATOM 0 HA VAL B 13 7.594 7.253 -1.925 1.00 0.22 H new ATOM 0 HB VAL B 13 6.059 6.324 -3.524 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.656 4.367 -3.021 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.385 3.953 -3.110 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.584 4.098 -1.527 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.937 6.569 -2.287 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.829 6.430 -0.753 1.00 0.81 H new ATOM 0 HG23 VAL B 13 5.126 7.813 -1.833 1.00 0.81 H new ATOM 186 N CYS B 14 7.737 4.654 0.039 1.00 0.20 N ATOM 187 CA CYS B 14 7.823 4.284 1.450 1.00 0.22 C ATOM 188 C CYS B 14 8.919 5.087 2.136 1.00 0.22 C ATOM 189 O CYS B 14 8.819 5.415 3.319 1.00 0.28 O ATOM 190 CB CYS B 14 8.102 2.790 1.624 1.00 0.29 C ATOM 191 SG CYS B 14 6.664 1.816 2.130 1.00 0.37 S ATOM 0 H CYS B 14 8.031 3.926 -0.612 1.00 0.20 H new ATOM 0 HA CYS B 14 6.860 4.508 1.908 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.483 2.392 0.683 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.890 2.664 2.366 1.00 0.29 H new ATOM 196 N ARG B 15 9.954 5.410 1.376 1.00 0.22 N ATOM 197 CA ARG B 15 11.069 6.196 1.888 1.00 0.28 C ATOM 198 C ARG B 15 10.645 7.639 2.109 1.00 0.26 C ATOM 199 O ARG B 15 11.108 8.303 3.035 1.00 0.32 O ATOM 200 CB ARG B 15 12.250 6.135 0.926 1.00 0.38 C ATOM 201 CG ARG B 15 12.888 4.760 0.835 1.00 1.13 C ATOM 202 CD ARG B 15 13.938 4.711 -0.259 1.00 1.15 C ATOM 203 NE ARG B 15 14.697 3.463 -0.249 1.00 1.70 N ATOM 204 CZ ARG B 15 15.562 3.111 -1.201 1.00 1.95 C ATOM 205 NH1 ARG B 15 15.720 3.874 -2.278 1.00 1.61 N ATOM 206 NH2 ARG B 15 16.260 1.988 -1.083 1.00 2.84 N ATOM 0 H ARG B 15 10.046 5.139 0.397 1.00 0.22 H new ATOM 0 HA ARG B 15 11.377 5.773 2.844 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.916 6.438 -0.066 1.00 0.38 H new ATOM 0 HB3 ARG B 15 13.004 6.856 1.243 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.344 4.504 1.791 1.00 1.13 H new ATOM 0 HG3 ARG B 15 12.120 4.012 0.638 1.00 1.13 H new ATOM 0 HD2 ARG B 15 13.454 4.831 -1.228 1.00 1.15 H new ATOM 0 HD3 ARG B 15 14.623 5.550 -0.139 1.00 1.15 H new ATOM 0 HE ARG B 15 14.557 2.823 0.533 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.179 4.733 -2.379 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.383 3.601 -3.004 1.00 1.61 H new ATOM 0 HH21 ARG B 15 16.135 1.393 -0.264 1.00 2.84 H new ATOM 0 HH22 ARG B 15 16.921 1.720 -1.812 1.00 2.84 H new ATOM 220 N ASP B 16 9.748 8.114 1.259 1.00 0.24 N ATOM 221 CA ASP B 16 9.193 9.459 1.397 1.00 0.31 C ATOM 222 C ASP B 16 8.116 9.505 2.473 1.00 0.35 C ATOM 223 O ASP B 16 7.483 10.540 2.690 1.00 0.50 O ATOM 224 CB ASP B 16 8.613 9.946 0.067 1.00 0.36 C ATOM 225 CG ASP B 16 9.678 10.429 -0.890 1.00 1.14 C ATOM 226 OD1 ASP B 16 10.200 9.610 -1.674 1.00 2.12 O ATOM 227 OD2 ASP B 16 10.004 11.632 -0.865 1.00 1.16 O ATOM 0 H ASP B 16 9.386 7.589 0.463 1.00 0.24 H new ATOM 0 HA ASP B 16 10.008 10.119 1.694 1.00 0.31 H new ATOM 0 HB2 ASP B 16 8.052 9.136 -0.399 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.907 10.754 0.257 1.00 0.36 H new ATOM 232 N GLY B 17 7.908 8.375 3.139 1.00 0.30 N ATOM 233 CA GLY B 17 6.910 8.305 4.187 1.00 0.37 C ATOM 234 C GLY B 17 5.507 8.373 3.629 1.00 0.43 C ATOM 235 O GLY B 17 4.593 8.873 4.285 1.00 0.70 O ATOM 0 H GLY B 17 8.414 7.505 2.971 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.034 7.378 4.747 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.062 9.124 4.890 1.00 0.37 H new ATOM 239 N GLY B 18 5.351 7.890 2.400 1.00 0.29 N ATOM 240 CA GLY B 18 4.063 7.909 1.736 1.00 0.44 C ATOM 241 C GLY B 18 3.002 7.128 2.479 1.00 0.35 C ATOM 242 O GLY B 18 3.311 6.236 3.274 1.00 0.47 O ATOM 0 H GLY B 18 6.105 7.481 1.848 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.734 8.942 1.624 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.172 7.498 0.732 1.00 0.44 H new ATOM 246 N GLU B 19 1.753 7.465 2.215 1.00 0.34 N ATOM 247 CA GLU B 19 0.628 6.833 2.879 1.00 0.38 C ATOM 248 C GLU B 19 0.327 5.482 2.241 1.00 0.31 C ATOM 249 O GLU B 19 0.621 5.259 1.064 1.00 0.36 O ATOM 250 CB GLU B 19 -0.609 7.739 2.823 1.00 0.56 C ATOM 251 CG GLU B 19 -0.519 8.995 3.691 1.00 0.77 C ATOM 252 CD GLU B 19 0.594 9.942 3.284 1.00 1.52 C ATOM 253 OE1 GLU B 19 0.555 10.466 2.149 1.00 1.89 O ATOM 254 OE2 GLU B 19 1.512 10.170 4.098 1.00 2.31 O ATOM 0 H GLU B 19 1.491 8.181 1.538 1.00 0.34 H new ATOM 0 HA GLU B 19 0.890 6.673 3.925 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.776 8.039 1.789 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -1.480 7.161 3.132 1.00 0.56 H new ATOM 0 HG2 GLU B 19 -1.470 9.526 3.645 1.00 0.77 H new ATOM 0 HG3 GLU B 19 -0.369 8.698 4.729 1.00 0.77 H new ATOM 261 N LEU B 20 -0.256 4.589 3.026 1.00 0.34 N ATOM 262 CA LEU B 20 -0.558 3.238 2.575 1.00 0.30 C ATOM 263 C LEU B 20 -2.008 2.895 2.908 1.00 0.29 C ATOM 264 O LEU B 20 -2.443 3.065 4.046 1.00 0.36 O ATOM 265 CB LEU B 20 0.398 2.247 3.248 1.00 0.34 C ATOM 266 CG LEU B 20 0.239 0.778 2.841 1.00 0.38 C ATOM 267 CD1 LEU B 20 0.624 0.574 1.383 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.090 -0.108 3.734 1.00 0.54 C ATOM 0 H LEU B 20 -0.532 4.778 3.989 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.426 3.175 1.495 1.00 0.30 H new ATOM 0 HB2 LEU B 20 1.421 2.555 3.031 1.00 0.34 H new ATOM 0 HB3 LEU B 20 0.265 2.321 4.327 1.00 0.34 H new ATOM 0 HG LEU B 20 -0.809 0.503 2.961 1.00 0.38 H new ATOM 0 HD11 LEU B 20 0.503 -0.476 1.118 1.00 0.73 H new ATOM 0 HD12 LEU B 20 -0.018 1.185 0.748 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.664 0.867 1.237 1.00 0.73 H new ATOM 0 HD21 LEU B 20 0.969 -1.149 3.435 1.00 0.54 H new ATOM 0 HD22 LEU B 20 2.138 0.177 3.638 1.00 0.54 H new ATOM 0 HD23 LEU B 20 0.775 0.011 4.771 1.00 0.54 H new ATOM 280 N PHE B 21 -2.760 2.423 1.922 1.00 0.28 N ATOM 281 CA PHE B 21 -4.188 2.165 2.119 1.00 0.32 C ATOM 282 C PHE B 21 -4.514 0.678 1.996 1.00 0.27 C ATOM 283 O PHE B 21 -5.552 0.297 1.449 1.00 0.31 O ATOM 284 CB PHE B 21 -5.019 2.965 1.110 1.00 0.42 C ATOM 285 CG PHE B 21 -4.807 4.453 1.198 1.00 0.57 C ATOM 286 CD1 PHE B 21 -5.403 5.194 2.210 1.00 0.69 C ATOM 287 CD2 PHE B 21 -4.010 5.116 0.270 1.00 0.71 C ATOM 288 CE1 PHE B 21 -5.209 6.558 2.294 1.00 0.86 C ATOM 289 CE2 PHE B 21 -3.818 6.480 0.353 1.00 0.88 C ATOM 290 CZ PHE B 21 -4.418 7.202 1.365 1.00 0.95 C ATOM 0 H PHE B 21 -2.414 2.212 0.986 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.442 2.484 3.130 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.772 2.630 0.102 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -6.075 2.747 1.268 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -6.025 4.697 2.940 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -3.537 4.557 -0.524 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -5.677 7.122 3.088 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -3.198 6.983 -0.374 1.00 0.88 H new ATOM 0 HZ PHE B 21 -4.268 8.270 1.429 1.00 0.95 H new ATOM 300 N CYS B 22 -3.634 -0.161 2.513 1.00 0.22 N ATOM 301 CA CYS B 22 -3.828 -1.600 2.436 1.00 0.20 C ATOM 302 C CYS B 22 -3.464 -2.284 3.743 1.00 0.22 C ATOM 303 O CYS B 22 -2.713 -1.746 4.558 1.00 0.28 O ATOM 304 CB CYS B 22 -2.993 -2.197 1.301 1.00 0.25 C ATOM 305 SG CYS B 22 -3.662 -1.886 -0.358 1.00 0.61 S ATOM 0 H CYS B 22 -2.780 0.127 2.990 1.00 0.22 H new ATOM 0 HA CYS B 22 -4.886 -1.772 2.238 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -1.983 -1.791 1.355 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -2.912 -3.273 1.452 1.00 0.25 H new ATOM 310 N CYS B 23 -4.000 -3.485 3.921 1.00 0.22 N ATOM 311 CA CYS B 23 -3.695 -4.298 5.081 1.00 0.28 C ATOM 312 C CYS B 23 -2.389 -5.042 4.832 1.00 0.25 C ATOM 313 O CYS B 23 -1.888 -5.029 3.705 1.00 0.27 O ATOM 314 CB CYS B 23 -4.827 -5.297 5.340 1.00 0.44 C ATOM 315 SG CYS B 23 -4.885 -6.666 4.157 1.00 0.96 S ATOM 0 H CYS B 23 -4.654 -3.916 3.267 1.00 0.22 H new ATOM 0 HA CYS B 23 -3.593 -3.659 5.958 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -4.716 -5.703 6.345 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -5.779 -4.767 5.314 1.00 0.44 H new ATOM 320 N ASP B 24 -1.857 -5.697 5.855 1.00 0.29 N ATOM 321 CA ASP B 24 -0.582 -6.408 5.739 1.00 0.36 C ATOM 322 C ASP B 24 -0.602 -7.383 4.564 1.00 0.38 C ATOM 323 O ASP B 24 0.319 -7.407 3.749 1.00 0.40 O ATOM 324 CB ASP B 24 -0.261 -7.160 7.035 1.00 0.45 C ATOM 325 CG ASP B 24 1.078 -7.874 6.980 1.00 0.92 C ATOM 326 OD1 ASP B 24 2.109 -7.241 7.289 1.00 1.15 O ATOM 327 OD2 ASP B 24 1.106 -9.071 6.633 1.00 1.44 O ATOM 0 H ASP B 24 -2.286 -5.753 6.778 1.00 0.29 H new ATOM 0 HA ASP B 24 0.196 -5.666 5.560 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -0.260 -6.457 7.868 1.00 0.45 H new ATOM 0 HB3 ASP B 24 -1.048 -7.887 7.233 1.00 0.45 H new ATOM 332 N THR B 25 -1.683 -8.147 4.455 1.00 0.42 N ATOM 333 CA THR B 25 -1.799 -9.182 3.441 1.00 0.46 C ATOM 334 C THR B 25 -1.758 -8.600 2.022 1.00 0.35 C ATOM 335 O THR B 25 -0.973 -9.049 1.186 1.00 0.37 O ATOM 336 CB THR B 25 -3.099 -9.980 3.647 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.180 -10.417 5.013 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.160 -11.185 2.718 1.00 0.64 C ATOM 0 H THR B 25 -2.497 -8.066 5.064 1.00 0.42 H new ATOM 0 HA THR B 25 -0.942 -9.847 3.549 1.00 0.46 H new ATOM 0 HB THR B 25 -3.942 -9.330 3.414 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.008 -10.924 5.146 1.00 0.72 H new ATOM 0 HG21 THR B 25 -4.090 -11.728 2.887 1.00 0.64 H new ATOM 0 HG22 THR B 25 -3.120 -10.848 1.682 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.314 -11.842 2.919 1.00 0.64 H new ATOM 346 N CYS B 26 -2.582 -7.591 1.752 1.00 0.30 N ATOM 347 CA CYS B 26 -2.628 -7.001 0.416 1.00 0.28 C ATOM 348 C CYS B 26 -1.377 -6.170 0.140 1.00 0.22 C ATOM 349 O CYS B 26 -0.916 -6.101 -0.996 1.00 0.25 O ATOM 350 CB CYS B 26 -3.871 -6.132 0.227 1.00 0.41 C ATOM 351 SG CYS B 26 -5.435 -6.996 0.485 1.00 0.59 S ATOM 0 H CYS B 26 -3.218 -7.169 2.429 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.672 -7.827 -0.294 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.818 -5.289 0.916 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.860 -5.720 -0.782 1.00 0.41 H new ATOM 356 N SER B 27 -0.822 -5.553 1.182 1.00 0.19 N ATOM 357 CA SER B 27 0.386 -4.748 1.037 1.00 0.20 C ATOM 358 C SER B 27 1.554 -5.623 0.597 1.00 0.24 C ATOM 359 O SER B 27 2.456 -5.170 -0.093 1.00 0.33 O ATOM 360 CB SER B 27 0.724 -4.040 2.356 1.00 0.24 C ATOM 361 OG SER B 27 1.887 -3.234 2.233 1.00 1.21 O ATOM 0 H SER B 27 -1.190 -5.596 2.133 1.00 0.19 H new ATOM 0 HA SER B 27 0.206 -3.991 0.274 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.118 -3.420 2.663 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.876 -4.782 3.140 1.00 0.24 H new ATOM 0 HG SER B 27 2.166 -2.925 3.120 1.00 1.21 H new ATOM 367 N ARG B 28 1.528 -6.886 0.991 1.00 0.23 N ATOM 368 CA ARG B 28 2.565 -7.819 0.587 1.00 0.29 C ATOM 369 C ARG B 28 2.438 -8.168 -0.893 1.00 0.25 C ATOM 370 O ARG B 28 3.434 -8.448 -1.563 1.00 0.32 O ATOM 371 CB ARG B 28 2.488 -9.102 1.412 1.00 0.41 C ATOM 372 CG ARG B 28 2.854 -8.948 2.878 1.00 1.16 C ATOM 373 CD ARG B 28 2.772 -10.288 3.591 1.00 1.29 C ATOM 374 NE ARG B 28 2.953 -10.164 5.034 1.00 1.92 N ATOM 375 CZ ARG B 28 3.871 -10.828 5.732 1.00 2.37 C ATOM 376 NH1 ARG B 28 4.735 -11.634 5.120 1.00 2.25 N ATOM 377 NH2 ARG B 28 3.931 -10.672 7.045 1.00 3.35 N ATOM 0 H ARG B 28 0.804 -7.286 1.587 1.00 0.23 H new ATOM 0 HA ARG B 28 3.527 -7.335 0.759 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.474 -9.498 1.346 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.149 -9.844 0.964 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.862 -8.543 2.967 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.181 -8.234 3.354 1.00 1.16 H new ATOM 0 HD2 ARG B 28 1.804 -10.746 3.387 1.00 1.29 H new ATOM 0 HD3 ARG B 28 3.532 -10.957 3.189 1.00 1.29 H new ATOM 0 HE ARG B 28 2.337 -9.528 5.540 1.00 1.92 H new ATOM 0 HH11 ARG B 28 4.697 -11.747 4.107 1.00 2.25 H new ATOM 0 HH12 ARG B 28 5.435 -12.139 5.664 1.00 2.25 H new ATOM 0 HH21 ARG B 28 3.276 -10.046 7.515 1.00 3.35 H new ATOM 0 HH22 ARG B 28 4.632 -11.177 7.587 1.00 3.35 H new ATOM 391 N VAL B 29 1.211 -8.148 -1.398 1.00 0.21 N ATOM 392 CA VAL B 29 0.943 -8.587 -2.759 1.00 0.22 C ATOM 393 C VAL B 29 0.974 -7.420 -3.746 1.00 0.20 C ATOM 394 O VAL B 29 1.597 -7.515 -4.800 1.00 0.24 O ATOM 395 CB VAL B 29 -0.418 -9.313 -2.864 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.619 -9.891 -4.257 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.530 -10.410 -1.820 1.00 0.30 C ATOM 0 H VAL B 29 0.388 -7.833 -0.885 1.00 0.21 H new ATOM 0 HA VAL B 29 1.737 -9.287 -3.020 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.201 -8.578 -2.678 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.583 -10.397 -4.305 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.594 -9.086 -4.992 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.176 -10.605 -4.473 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.496 -10.905 -1.915 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.267 -11.138 -1.970 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.441 -9.975 -0.824 1.00 0.30 H new ATOM 407 N PHE B 30 0.324 -6.317 -3.396 1.00 0.18 N ATOM 408 CA PHE B 30 0.217 -5.174 -4.298 1.00 0.21 C ATOM 409 C PHE B 30 0.793 -3.930 -3.639 1.00 0.18 C ATOM 410 O PHE B 30 0.191 -2.862 -3.697 1.00 0.21 O ATOM 411 CB PHE B 30 -1.246 -4.904 -4.677 1.00 0.25 C ATOM 412 CG PHE B 30 -1.969 -6.078 -5.276 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.650 -6.544 -6.544 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.980 -6.711 -4.570 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.323 -7.619 -7.091 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.656 -7.785 -5.112 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.327 -8.241 -6.374 1.00 0.53 C ATOM 0 H PHE B 30 -0.137 -6.188 -2.495 1.00 0.18 H new ATOM 0 HA PHE B 30 0.780 -5.411 -5.201 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.784 -4.580 -3.786 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.276 -4.076 -5.386 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -0.867 -6.061 -7.109 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.242 -6.359 -3.583 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.065 -7.973 -8.078 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.441 -8.269 -4.550 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.854 -9.082 -6.799 1.00 0.53 H new ATOM 427 N HIS B 31 1.960 -4.081 -3.025 1.00 0.18 N ATOM 428 CA HIS B 31 2.572 -3.013 -2.234 1.00 0.19 C ATOM 429 C HIS B 31 2.610 -1.690 -2.991 1.00 0.22 C ATOM 430 O HIS B 31 2.149 -0.674 -2.488 1.00 0.25 O ATOM 431 CB HIS B 31 3.989 -3.423 -1.823 1.00 0.23 C ATOM 432 CG HIS B 31 4.613 -2.516 -0.805 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.050 -2.236 0.420 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.779 -1.827 -0.849 1.00 0.29 C ATOM 435 CE1 HIS B 31 4.873 -1.396 1.069 1.00 0.31 C ATOM 436 NE2 HIS B 31 5.940 -1.118 0.341 1.00 0.32 N ATOM 0 H HIS B 31 2.508 -4.940 -3.059 1.00 0.18 H new ATOM 0 HA HIS B 31 1.958 -2.863 -1.346 1.00 0.19 H new ATOM 0 HB2 HIS B 31 3.962 -4.437 -1.424 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.622 -3.447 -2.710 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.165 -2.602 0.772 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.474 -1.827 -1.676 1.00 0.29 H new ATOM 0 HE1 HIS B 31 4.687 -1.000 2.056 1.00 0.31 H new ATOM 444 N GLU B 32 3.095 -1.728 -4.219 1.00 0.27 N ATOM 445 CA GLU B 32 3.298 -0.515 -5.000 1.00 0.34 C ATOM 446 C GLU B 32 1.958 0.128 -5.331 1.00 0.35 C ATOM 447 O GLU B 32 1.772 1.338 -5.188 1.00 0.41 O ATOM 448 CB GLU B 32 4.025 -0.854 -6.294 1.00 0.42 C ATOM 449 CG GLU B 32 5.245 -1.730 -6.095 1.00 0.77 C ATOM 450 CD GLU B 32 5.655 -2.410 -7.377 1.00 1.41 C ATOM 451 OE1 GLU B 32 4.795 -3.077 -7.993 1.00 2.31 O ATOM 452 OE2 GLU B 32 6.832 -2.288 -7.774 1.00 1.50 O ATOM 0 H GLU B 32 3.357 -2.588 -4.701 1.00 0.27 H new ATOM 0 HA GLU B 32 3.896 0.183 -4.414 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.333 -1.358 -6.968 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.329 0.072 -6.783 1.00 0.42 H new ATOM 0 HG2 GLU B 32 6.072 -1.125 -5.723 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.034 -2.482 -5.335 1.00 0.77 H new ATOM 459 N ASP B 33 1.024 -0.712 -5.750 1.00 0.32 N ATOM 460 CA ASP B 33 -0.307 -0.274 -6.142 1.00 0.36 C ATOM 461 C ASP B 33 -1.061 0.263 -4.932 1.00 0.33 C ATOM 462 O ASP B 33 -1.956 1.098 -5.060 1.00 0.39 O ATOM 463 CB ASP B 33 -1.083 -1.444 -6.757 1.00 0.38 C ATOM 464 CG ASP B 33 -0.418 -2.015 -7.999 1.00 1.02 C ATOM 465 OD1 ASP B 33 0.695 -2.579 -7.886 1.00 1.51 O ATOM 466 OD2 ASP B 33 -1.011 -1.918 -9.093 1.00 1.80 O ATOM 0 H ASP B 33 1.168 -1.719 -5.828 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.210 0.521 -6.882 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.188 -2.234 -6.013 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.089 -1.111 -7.012 1.00 0.38 H new ATOM 471 N CYS B 34 -0.676 -0.221 -3.761 1.00 0.27 N ATOM 472 CA CYS B 34 -1.294 0.187 -2.508 1.00 0.30 C ATOM 473 C CYS B 34 -0.787 1.555 -2.046 1.00 0.44 C ATOM 474 O CYS B 34 -1.298 2.120 -1.074 1.00 0.65 O ATOM 475 CB CYS B 34 -1.042 -0.875 -1.434 1.00 0.33 C ATOM 476 SG CYS B 34 -2.112 -2.340 -1.580 1.00 1.14 S ATOM 0 H CYS B 34 0.072 -0.906 -3.652 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.367 0.280 -2.674 1.00 0.30 H new ATOM 0 HB2 CYS B 34 -0.000 -1.191 -1.487 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.189 -0.426 -0.452 1.00 0.33 H new ATOM 481 N HIS B 35 0.219 2.081 -2.737 1.00 0.39 N ATOM 482 CA HIS B 35 0.720 3.420 -2.452 1.00 0.50 C ATOM 483 C HIS B 35 0.239 4.408 -3.504 1.00 0.65 C ATOM 484 O HIS B 35 -0.139 5.536 -3.185 1.00 0.78 O ATOM 485 CB HIS B 35 2.249 3.453 -2.410 1.00 0.43 C ATOM 486 CG HIS B 35 2.849 2.771 -1.223 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.143 3.403 -0.035 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.226 1.486 -1.067 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.695 2.494 0.782 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.766 1.307 0.198 1.00 0.32 N ATOM 0 H HIS B 35 0.702 1.601 -3.497 1.00 0.39 H new ATOM 0 HA HIS B 35 0.333 3.702 -1.473 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.635 2.986 -3.316 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.578 4.492 -2.422 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.972 4.384 0.184 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.123 0.713 -1.814 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.037 2.702 1.785 1.00 0.35 H new ATOM 498 N ILE B 36 0.254 3.976 -4.761 1.00 0.84 N ATOM 499 CA ILE B 36 -0.068 4.856 -5.873 1.00 1.05 C ATOM 500 C ILE B 36 -0.973 4.165 -6.891 1.00 1.43 C ATOM 501 O ILE B 36 -0.808 2.982 -7.183 1.00 1.74 O ATOM 502 CB ILE B 36 1.209 5.397 -6.578 1.00 1.38 C ATOM 503 CG1 ILE B 36 2.281 4.302 -6.740 1.00 1.29 C ATOM 504 CG2 ILE B 36 1.777 6.589 -5.818 1.00 1.85 C ATOM 505 CD1 ILE B 36 2.093 3.413 -7.956 1.00 1.59 C ATOM 0 H ILE B 36 0.486 3.021 -5.033 1.00 0.84 H new ATOM 0 HA ILE B 36 -0.605 5.704 -5.449 1.00 1.05 H new ATOM 0 HB ILE B 36 0.917 5.722 -7.576 1.00 1.38 H new ATOM 0 HG12 ILE B 36 3.261 4.776 -6.800 1.00 1.29 H new ATOM 0 HG13 ILE B 36 2.283 3.678 -5.846 1.00 1.29 H new ATOM 0 HG21 ILE B 36 2.670 6.953 -6.327 1.00 1.85 H new ATOM 0 HG22 ILE B 36 1.032 7.384 -5.779 1.00 1.85 H new ATOM 0 HG23 ILE B 36 2.036 6.284 -4.804 1.00 1.85 H new ATOM 0 HD11 ILE B 36 2.891 2.672 -7.992 1.00 1.59 H new ATOM 0 HD12 ILE B 36 1.130 2.907 -7.891 1.00 1.59 H new ATOM 0 HD13 ILE B 36 2.123 4.022 -8.860 1.00 1.59 H new ATOM 517 N PRO B 37 -1.978 4.887 -7.406 1.00 1.52 N ATOM 518 CA PRO B 37 -2.304 6.240 -6.956 1.00 1.26 C ATOM 519 C PRO B 37 -3.040 6.210 -5.620 1.00 1.31 C ATOM 520 O PRO B 37 -3.905 5.358 -5.406 1.00 1.67 O ATOM 521 CB PRO B 37 -3.232 6.790 -8.058 1.00 1.57 C ATOM 522 CG PRO B 37 -3.249 5.751 -9.137 1.00 1.96 C ATOM 523 CD PRO B 37 -2.872 4.451 -8.480 1.00 2.02 C ATOM 0 HA PRO B 37 -1.413 6.849 -6.804 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.235 6.968 -7.671 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -2.864 7.743 -8.439 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -4.236 5.683 -9.595 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -2.546 6.004 -9.931 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -3.744 3.924 -8.093 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -2.373 3.775 -9.174 1.00 2.02 H new ATOM 531 N PRO B 38 -2.700 7.118 -4.696 1.00 1.27 N ATOM 532 CA PRO B 38 -3.367 7.185 -3.399 1.00 1.71 C ATOM 533 C PRO B 38 -4.803 7.675 -3.539 1.00 1.99 C ATOM 534 O PRO B 38 -5.061 8.678 -4.205 1.00 1.85 O ATOM 535 CB PRO B 38 -2.525 8.187 -2.606 1.00 1.88 C ATOM 536 CG PRO B 38 -1.865 9.036 -3.642 1.00 1.65 C ATOM 537 CD PRO B 38 -1.653 8.146 -4.842 1.00 1.19 C ATOM 0 HA PRO B 38 -3.435 6.211 -2.915 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -3.146 8.786 -1.941 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -1.789 7.679 -1.983 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -2.488 9.893 -3.898 1.00 1.65 H new ATOM 0 HG3 PRO B 38 -0.916 9.429 -3.277 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.760 8.698 -5.776 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.656 7.706 -4.844 1.00 1.19 H new ATOM 545 N VAL B 39 -5.735 6.965 -2.923 1.00 2.53 N ATOM 546 CA VAL B 39 -7.139 7.340 -2.999 1.00 2.92 C ATOM 547 C VAL B 39 -7.396 8.607 -2.186 1.00 2.94 C ATOM 548 O VAL B 39 -7.095 8.667 -0.993 1.00 3.39 O ATOM 549 CB VAL B 39 -8.066 6.198 -2.522 1.00 3.68 C ATOM 550 CG1 VAL B 39 -8.046 5.043 -3.512 1.00 4.52 C ATOM 551 CG2 VAL B 39 -7.669 5.712 -1.138 1.00 3.96 C ATOM 0 H VAL B 39 -5.547 6.130 -2.368 1.00 2.53 H new ATOM 0 HA VAL B 39 -7.370 7.535 -4.046 1.00 2.92 H new ATOM 0 HB VAL B 39 -9.080 6.593 -2.466 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -8.704 4.249 -3.159 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -8.389 5.392 -4.486 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -7.030 4.658 -3.602 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -8.338 4.909 -0.829 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -6.644 5.341 -1.163 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -7.739 6.537 -0.429 1.00 3.96 H new ATOM 561 N GLU B 40 -7.930 9.624 -2.845 1.00 2.65 N ATOM 562 CA GLU B 40 -8.129 10.924 -2.218 1.00 2.74 C ATOM 563 C GLU B 40 -9.458 10.986 -1.474 1.00 3.10 C ATOM 564 O GLU B 40 -9.568 11.635 -0.437 1.00 3.45 O ATOM 565 CB GLU B 40 -8.076 12.031 -3.274 1.00 2.44 C ATOM 566 CG GLU B 40 -6.771 12.079 -4.053 1.00 2.64 C ATOM 567 CD GLU B 40 -6.835 13.056 -5.205 1.00 2.87 C ATOM 568 OE1 GLU B 40 -7.299 12.664 -6.297 1.00 3.47 O ATOM 569 OE2 GLU B 40 -6.443 14.227 -5.025 1.00 2.98 O ATOM 0 H GLU B 40 -8.235 9.575 -3.817 1.00 2.65 H new ATOM 0 HA GLU B 40 -7.327 11.071 -1.495 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -8.900 11.892 -3.974 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -8.232 12.993 -2.786 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -5.959 12.361 -3.383 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -6.539 11.084 -4.434 1.00 2.64 H new ATOM 576 N ALA B 41 -10.463 10.305 -2.001 1.00 3.25 N ATOM 577 CA ALA B 41 -11.791 10.337 -1.407 1.00 3.66 C ATOM 578 C ALA B 41 -11.937 9.255 -0.351 1.00 3.50 C ATOM 579 O ALA B 41 -12.461 9.497 0.738 1.00 3.77 O ATOM 580 CB ALA B 41 -12.864 10.185 -2.478 1.00 4.09 C ATOM 0 H ALA B 41 -10.386 9.725 -2.836 1.00 3.25 H new ATOM 0 HA ALA B 41 -11.921 11.305 -0.924 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -13.849 10.212 -2.012 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -12.780 11.001 -3.196 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -12.732 9.234 -2.993 1.00 4.09 H new ATOM 586 N GLU B 42 -11.444 8.070 -0.664 1.00 3.29 N ATOM 587 CA GLU B 42 -11.563 6.929 0.230 1.00 3.23 C ATOM 588 C GLU B 42 -10.265 6.721 0.996 1.00 2.80 C ATOM 589 O GLU B 42 -9.827 5.592 1.220 1.00 3.07 O ATOM 590 CB GLU B 42 -11.928 5.676 -0.565 1.00 3.77 C ATOM 591 CG GLU B 42 -13.244 5.802 -1.318 1.00 4.31 C ATOM 592 CD GLU B 42 -13.556 4.582 -2.155 1.00 4.93 C ATOM 593 OE1 GLU B 42 -14.209 3.652 -1.637 1.00 5.23 O ATOM 594 OE2 GLU B 42 -13.162 4.548 -3.338 1.00 5.32 O ATOM 0 H GLU B 42 -10.954 7.871 -1.536 1.00 3.29 H new ATOM 0 HA GLU B 42 -12.357 7.125 0.950 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -11.130 5.460 -1.276 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -11.987 4.827 0.116 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -14.052 5.965 -0.605 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -13.206 6.680 -1.963 1.00 4.31 H new ATOM 601 N ARG B 43 -9.650 7.828 1.386 1.00 2.49 N ATOM 602 CA ARG B 43 -8.396 7.795 2.124 1.00 2.34 C ATOM 603 C ARG B 43 -8.624 7.385 3.576 1.00 2.04 C ATOM 604 O ARG B 43 -8.560 8.199 4.495 1.00 2.30 O ATOM 605 CB ARG B 43 -7.688 9.150 2.043 1.00 2.80 C ATOM 606 CG ARG B 43 -8.571 10.343 2.378 1.00 3.35 C ATOM 607 CD ARG B 43 -7.778 11.638 2.351 1.00 4.31 C ATOM 608 NE ARG B 43 -8.603 12.802 2.676 1.00 4.98 N ATOM 609 CZ ARG B 43 -8.122 14.041 2.811 1.00 5.90 C ATOM 610 NH1 ARG B 43 -6.826 14.280 2.640 1.00 6.19 N ATOM 611 NH2 ARG B 43 -8.939 15.042 3.118 1.00 6.74 N ATOM 0 H ARG B 43 -10.003 8.767 1.202 1.00 2.49 H new ATOM 0 HA ARG B 43 -7.752 7.045 1.664 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -6.836 9.142 2.723 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -7.291 9.279 1.036 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -9.393 10.402 1.665 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -9.014 10.205 3.364 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -6.953 11.571 3.060 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -7.339 11.772 1.363 1.00 4.31 H new ATOM 0 HE ARG B 43 -9.604 12.659 2.807 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -6.193 13.516 2.404 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -6.464 15.228 2.744 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -9.935 14.865 3.251 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -8.571 15.988 3.221 1.00 6.74 H new ATOM 625 N THR B 44 -8.896 6.112 3.768 1.00 1.74 N ATOM 626 CA THR B 44 -9.132 5.566 5.088 1.00 1.49 C ATOM 627 C THR B 44 -8.057 4.546 5.454 1.00 1.26 C ATOM 628 O THR B 44 -8.093 3.408 4.993 1.00 1.13 O ATOM 629 CB THR B 44 -10.518 4.909 5.156 1.00 1.47 C ATOM 630 OG1 THR B 44 -10.678 3.995 4.061 1.00 1.56 O ATOM 631 CG2 THR B 44 -11.613 5.963 5.099 1.00 1.71 C ATOM 0 H THR B 44 -8.960 5.427 3.015 1.00 1.74 H new ATOM 0 HA THR B 44 -9.092 6.387 5.804 1.00 1.49 H new ATOM 0 HB THR B 44 -10.598 4.368 6.099 1.00 1.47 H new ATOM 0 HG1 THR B 44 -9.825 3.547 3.882 1.00 1.56 H new ATOM 0 HG21 THR B 44 -12.588 5.478 5.148 1.00 1.71 H new ATOM 0 HG22 THR B 44 -11.505 6.646 5.941 1.00 1.71 H new ATOM 0 HG23 THR B 44 -11.532 6.521 4.166 1.00 1.71 H new ATOM 639 N PRO B 45 -7.080 4.940 6.287 1.00 1.32 N ATOM 640 CA PRO B 45 -5.952 4.072 6.654 1.00 1.21 C ATOM 641 C PRO B 45 -6.382 2.845 7.456 1.00 1.05 C ATOM 642 O PRO B 45 -5.700 1.822 7.450 1.00 1.03 O ATOM 643 CB PRO B 45 -5.049 4.979 7.503 1.00 1.51 C ATOM 644 CG PRO B 45 -5.513 6.369 7.225 1.00 1.74 C ATOM 645 CD PRO B 45 -6.982 6.260 6.925 1.00 1.61 C ATOM 0 HA PRO B 45 -5.460 3.668 5.769 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -5.137 4.740 8.563 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -4.000 4.853 7.233 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -5.336 7.019 8.082 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -4.973 6.800 6.382 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -7.586 6.319 7.830 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -7.321 7.057 6.263 1.00 1.61 H new ATOM 653 N TRP B 46 -7.528 2.941 8.125 1.00 1.03 N ATOM 654 CA TRP B 46 -8.022 1.838 8.946 1.00 1.02 C ATOM 655 C TRP B 46 -8.880 0.879 8.120 1.00 0.92 C ATOM 656 O TRP B 46 -9.477 -0.057 8.653 1.00 1.16 O ATOM 657 CB TRP B 46 -8.822 2.369 10.148 1.00 1.17 C ATOM 658 CG TRP B 46 -10.058 3.139 9.773 1.00 1.26 C ATOM 659 CD1 TRP B 46 -11.312 2.631 9.585 1.00 1.50 C ATOM 660 CD2 TRP B 46 -10.165 4.551 9.545 1.00 1.48 C ATOM 661 NE1 TRP B 46 -12.185 3.635 9.256 1.00 1.88 N ATOM 662 CE2 TRP B 46 -11.509 4.822 9.225 1.00 1.82 C ATOM 663 CE3 TRP B 46 -9.257 5.613 9.581 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -11.966 6.106 8.943 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -9.714 6.889 9.299 1.00 1.96 C ATOM 666 CH2 TRP B 46 -11.055 7.125 8.986 1.00 2.19 C ATOM 0 H TRP B 46 -8.129 3.765 8.116 1.00 1.03 H new ATOM 0 HA TRP B 46 -7.158 1.288 9.319 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -9.109 1.528 10.780 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -8.175 3.011 10.746 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -11.577 1.589 9.682 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -13.180 3.515 9.065 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -8.219 5.441 9.824 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -13.002 6.291 8.699 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -9.021 7.717 9.321 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -11.379 8.133 8.774 1.00 2.19 H new ATOM 677 N ASN B 47 -8.925 1.111 6.818 1.00 0.78 N ATOM 678 CA ASN B 47 -9.705 0.276 5.916 1.00 0.85 C ATOM 679 C ASN B 47 -8.843 -0.125 4.728 1.00 0.71 C ATOM 680 O ASN B 47 -8.092 0.693 4.199 1.00 0.73 O ATOM 681 CB ASN B 47 -10.958 1.021 5.432 1.00 1.10 C ATOM 682 CG ASN B 47 -11.831 0.172 4.515 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.645 0.162 3.300 1.00 1.79 O ATOM 684 ND2 ASN B 47 -12.791 -0.543 5.086 1.00 2.31 N ATOM 0 H ASN B 47 -8.428 1.875 6.359 1.00 0.78 H new ATOM 0 HA ASN B 47 -10.027 -0.617 6.451 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -11.544 1.336 6.295 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -10.656 1.926 4.904 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -13.403 -1.125 4.514 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -12.917 -0.511 6.098 1.00 2.31 H new ATOM 691 N CYS B 48 -8.921 -1.381 4.325 1.00 0.60 N ATOM 692 CA CYS B 48 -8.139 -1.846 3.195 1.00 0.48 C ATOM 693 C CYS B 48 -8.984 -1.791 1.927 1.00 0.49 C ATOM 694 O CYS B 48 -10.025 -2.445 1.836 1.00 0.54 O ATOM 695 CB CYS B 48 -7.648 -3.273 3.459 1.00 0.43 C ATOM 696 SG CYS B 48 -6.536 -3.923 2.195 1.00 0.35 S ATOM 0 H CYS B 48 -9.512 -2.090 4.759 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.271 -1.200 3.061 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.138 -3.297 4.422 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.512 -3.933 3.540 1.00 0.43 H new ATOM 701 N ILE B 49 -8.516 -1.044 0.934 1.00 0.48 N ATOM 702 CA ILE B 49 -9.282 -0.856 -0.295 1.00 0.53 C ATOM 703 C ILE B 49 -9.162 -2.062 -1.220 1.00 0.46 C ATOM 704 O ILE B 49 -10.054 -2.334 -2.019 1.00 0.51 O ATOM 705 CB ILE B 49 -8.876 0.429 -1.061 1.00 0.63 C ATOM 706 CG1 ILE B 49 -7.363 0.489 -1.290 1.00 0.55 C ATOM 707 CG2 ILE B 49 -9.349 1.668 -0.309 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.934 1.603 -2.224 1.00 0.68 C ATOM 0 H ILE B 49 -7.617 -0.562 0.953 1.00 0.48 H new ATOM 0 HA ILE B 49 -10.321 -0.747 0.016 1.00 0.53 H new ATOM 0 HB ILE B 49 -9.360 0.402 -2.037 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.864 0.619 -0.330 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -7.028 -0.465 -1.697 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -9.056 2.562 -0.860 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -10.434 1.642 -0.211 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.895 1.688 0.682 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -5.850 1.584 -2.339 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -7.405 1.463 -3.197 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -7.238 2.564 -1.808 1.00 0.68 H new ATOM 720 N PHE B 50 -8.070 -2.803 -1.093 1.00 0.40 N ATOM 721 CA PHE B 50 -7.866 -3.984 -1.923 1.00 0.44 C ATOM 722 C PHE B 50 -8.684 -5.161 -1.407 1.00 0.49 C ATOM 723 O PHE B 50 -9.113 -6.012 -2.183 1.00 0.65 O ATOM 724 CB PHE B 50 -6.385 -4.342 -2.060 1.00 0.48 C ATOM 725 CG PHE B 50 -5.732 -3.641 -3.222 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.304 -2.329 -3.098 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.530 -4.295 -4.425 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.691 -1.682 -4.156 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.917 -3.655 -5.485 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.555 -2.345 -5.382 1.00 0.67 C ATOM 0 H PHE B 50 -7.318 -2.611 -0.431 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.222 -3.743 -2.925 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.863 -4.078 -1.140 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.284 -5.420 -2.186 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.451 -1.806 -2.165 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -5.856 -5.319 -4.537 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -4.321 -0.674 -4.038 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.724 -4.195 -6.400 1.00 0.59 H new ATOM 0 HZ PHE B 50 -4.165 -1.821 -6.242 1.00 0.67 H new ATOM 740 N CYS B 51 -8.911 -5.199 -0.094 1.00 0.43 N ATOM 741 CA CYS B 51 -9.715 -6.257 0.511 1.00 0.54 C ATOM 742 C CYS B 51 -11.156 -6.225 0.000 1.00 0.72 C ATOM 743 O CYS B 51 -11.831 -7.252 -0.033 1.00 0.99 O ATOM 744 CB CYS B 51 -9.705 -6.138 2.034 1.00 0.44 C ATOM 745 SG CYS B 51 -8.413 -7.106 2.848 1.00 0.48 S ATOM 0 H CYS B 51 -8.550 -4.512 0.568 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.270 -7.209 0.224 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.581 -5.089 2.304 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -10.675 -6.454 2.418 1.00 0.44 H new ATOM 750 N ARG B 52 -11.627 -5.051 -0.398 1.00 0.70 N ATOM 751 CA ARG B 52 -12.968 -4.933 -0.954 1.00 0.95 C ATOM 752 C ARG B 52 -12.908 -4.886 -2.476 1.00 1.06 C ATOM 753 O ARG B 52 -13.927 -4.742 -3.150 1.00 1.24 O ATOM 754 CB ARG B 52 -13.695 -3.694 -0.412 1.00 1.08 C ATOM 755 CG ARG B 52 -13.101 -2.368 -0.865 1.00 1.39 C ATOM 756 CD ARG B 52 -14.009 -1.204 -0.504 1.00 1.65 C ATOM 757 NE ARG B 52 -15.324 -1.326 -1.134 1.00 2.26 N ATOM 758 CZ ARG B 52 -16.285 -0.413 -1.034 1.00 2.98 C ATOM 759 NH1 ARG B 52 -16.075 0.703 -0.349 1.00 3.10 N ATOM 760 NH2 ARG B 52 -17.454 -0.614 -1.628 1.00 4.00 N ATOM 0 H ARG B 52 -11.107 -4.175 -0.347 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.534 -5.813 -0.647 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -14.739 -3.736 -0.723 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -13.685 -3.729 0.677 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -12.124 -2.227 -0.402 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.942 -2.388 -1.943 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -14.127 -1.157 0.579 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -13.542 -0.269 -0.814 1.00 1.65 H new ATOM 0 HE ARG B 52 -15.515 -2.163 -1.684 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -15.174 0.862 0.103 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -16.814 1.402 -0.274 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -17.615 -1.469 -2.161 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -18.192 0.086 -1.552 1.00 4.00 H new ATOM 774 N MET B 53 -11.703 -5.026 -3.007 1.00 1.05 N ATOM 775 CA MET B 53 -11.490 -5.006 -4.447 1.00 1.25 C ATOM 776 C MET B 53 -11.521 -6.421 -5.010 1.00 1.89 C ATOM 777 O MET B 53 -12.134 -6.660 -6.055 1.00 2.26 O ATOM 778 CB MET B 53 -10.151 -4.336 -4.774 1.00 1.60 C ATOM 779 CG MET B 53 -9.772 -4.380 -6.248 1.00 2.25 C ATOM 780 SD MET B 53 -11.056 -3.721 -7.329 1.00 3.15 S ATOM 781 CE MET B 53 -11.354 -2.122 -6.579 1.00 3.89 C ATOM 0 H MET B 53 -10.853 -5.155 -2.459 1.00 1.05 H new ATOM 0 HA MET B 53 -12.293 -4.432 -4.908 1.00 1.25 H new ATOM 0 HB2 MET B 53 -10.190 -3.295 -4.452 1.00 1.60 H new ATOM 0 HB3 MET B 53 -9.365 -4.820 -4.194 1.00 1.60 H new ATOM 0 HG2 MET B 53 -8.853 -3.813 -6.398 1.00 2.25 H new ATOM 0 HG3 MET B 53 -9.560 -5.411 -6.532 1.00 2.25 H new ATOM 0 HE1 MET B 53 -11.946 -1.507 -7.257 1.00 3.89 H new ATOM 0 HE2 MET B 53 -11.896 -2.255 -5.642 1.00 3.89 H new ATOM 0 HE3 MET B 53 -10.402 -1.630 -6.381 1.00 3.89 H new ATOM 791 N LYS B 54 -10.885 -7.349 -4.299 1.00 2.40 N ATOM 792 CA LYS B 54 -10.780 -8.736 -4.738 1.00 3.39 C ATOM 793 C LYS B 54 -10.089 -8.819 -6.096 1.00 3.99 C ATOM 794 O LYS B 54 -10.737 -8.784 -7.147 1.00 4.56 O ATOM 795 CB LYS B 54 -12.162 -9.397 -4.795 1.00 4.01 C ATOM 796 CG LYS B 54 -12.126 -10.859 -5.206 1.00 5.08 C ATOM 797 CD LYS B 54 -13.517 -11.463 -5.232 1.00 5.72 C ATOM 798 CE LYS B 54 -13.480 -12.910 -5.686 1.00 6.67 C ATOM 799 NZ LYS B 54 -12.921 -13.040 -7.057 1.00 7.25 N ATOM 0 H LYS B 54 -10.430 -7.161 -3.406 1.00 2.40 H new ATOM 0 HA LYS B 54 -10.175 -9.277 -4.010 1.00 3.39 H new ATOM 0 HB2 LYS B 54 -12.634 -9.316 -3.816 1.00 4.01 H new ATOM 0 HB3 LYS B 54 -12.789 -8.847 -5.497 1.00 4.01 H new ATOM 0 HG2 LYS B 54 -11.670 -10.950 -6.192 1.00 5.08 H new ATOM 0 HG3 LYS B 54 -11.498 -11.418 -4.512 1.00 5.08 H new ATOM 0 HD2 LYS B 54 -13.961 -11.402 -4.238 1.00 5.72 H new ATOM 0 HD3 LYS B 54 -14.154 -10.885 -5.902 1.00 5.72 H new ATOM 0 HE2 LYS B 54 -12.878 -13.495 -4.990 1.00 6.67 H new ATOM 0 HE3 LYS B 54 -14.488 -13.325 -5.663 1.00 6.67 H new ATOM 0 HZ1 LYS B 54 -13.512 -13.690 -7.613 1.00 7.25 H new ATOM 0 HZ2 LYS B 54 -12.907 -12.107 -7.516 1.00 7.25 H new ATOM 0 HZ3 LYS B 54 -11.952 -13.414 -7.003 1.00 7.25 H new ATOM 813 N GLU B 55 -8.771 -8.918 -6.066 1.00 4.33 N ATOM 814 CA GLU B 55 -7.984 -8.969 -7.283 1.00 5.27 C ATOM 815 C GLU B 55 -6.876 -10.007 -7.148 1.00 5.96 C ATOM 816 O GLU B 55 -6.017 -9.906 -6.271 1.00 6.43 O ATOM 817 CB GLU B 55 -7.393 -7.591 -7.592 1.00 5.69 C ATOM 818 CG GLU B 55 -6.617 -7.532 -8.898 1.00 6.52 C ATOM 819 CD GLU B 55 -7.458 -7.925 -10.094 1.00 7.29 C ATOM 820 OE1 GLU B 55 -8.374 -7.160 -10.461 1.00 7.63 O ATOM 821 OE2 GLU B 55 -7.205 -8.999 -10.679 1.00 7.78 O ATOM 0 H GLU B 55 -8.223 -8.965 -5.207 1.00 4.33 H new ATOM 0 HA GLU B 55 -8.633 -9.258 -8.109 1.00 5.27 H new ATOM 0 HB2 GLU B 55 -8.201 -6.860 -7.627 1.00 5.69 H new ATOM 0 HB3 GLU B 55 -6.733 -7.298 -6.775 1.00 5.69 H new ATOM 0 HG2 GLU B 55 -6.235 -6.522 -9.044 1.00 6.52 H new ATOM 0 HG3 GLU B 55 -5.753 -8.193 -8.833 1.00 6.52 H new ATOM 828 N SER B 56 -6.924 -11.013 -7.999 1.00 6.33 N ATOM 829 CA SER B 56 -5.925 -12.061 -8.010 1.00 7.22 C ATOM 830 C SER B 56 -5.833 -12.654 -9.412 1.00 7.88 C ATOM 831 O SER B 56 -4.853 -12.351 -10.124 1.00 8.36 O ATOM 832 CB SER B 56 -6.278 -13.143 -6.982 1.00 7.53 C ATOM 833 OG SER B 56 -5.240 -14.101 -6.857 1.00 7.88 O ATOM 834 OXT SER B 56 -6.764 -13.383 -9.812 1.00 8.15 O ATOM 0 H SER B 56 -7.656 -11.126 -8.701 1.00 6.33 H new ATOM 0 HA SER B 56 -4.956 -11.643 -7.738 1.00 7.22 H new ATOM 0 HB2 SER B 56 -6.464 -12.679 -6.014 1.00 7.53 H new ATOM 0 HB3 SER B 56 -7.201 -13.642 -7.279 1.00 7.53 H new ATOM 0 HG SER B 56 -5.495 -14.775 -6.193 1.00 7.88 H new TER 840 SER B 56 HETATM 841 ZN ZN B 101 -6.341 -6.199 2.436 1.00 0.41 ZN HETATM 842 ZN ZN B 102 5.715 0.866 0.272 1.00 0.28 ZN