USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 265 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: A 39 SER OG : rot 170:sc= -0.352 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.16 K(o=-2.5,f=-6.8!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.0882 X(o=-0.088,f=-0.078) USER MOD Single : A 7 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.15) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0122 X(o=-0.012,f=-0.16) USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0691) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 32:sc= 0.0933 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -37:sc= 0.972 USER MOD Single : A 38 GLN : amide:sc= -0.846 X(o=-0.85,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.330 6.043 7.075 1.00 34.42 N ATOM 2 CA ALA A 1 -4.681 4.644 6.860 1.00 61.10 C ATOM 3 C ALA A 1 -5.668 4.497 5.706 1.00 4.32 C ATOM 4 O ALA A 1 -6.823 4.910 5.811 1.00 35.25 O ATOM 5 CB ALA A 1 -5.261 4.044 8.132 1.00 65.31 C ATOM 0 H1 ALA A 1 -3.658 6.115 7.865 1.00 34.42 H new ATOM 0 H2 ALA A 1 -3.894 6.428 6.213 1.00 34.42 H new ATOM 0 H3 ALA A 1 -5.188 6.586 7.300 1.00 34.42 H new ATOM 0 HA ALA A 1 -3.772 4.103 6.598 1.00 61.10 H new ATOM 0 HB1 ALA A 1 -5.519 2.999 7.957 1.00 65.31 H new ATOM 0 HB2 ALA A 1 -4.524 4.107 8.933 1.00 65.31 H new ATOM 0 HB3 ALA A 1 -6.156 4.595 8.419 1.00 65.31 H new ATOM 11 N GLN A 2 -5.205 3.906 4.609 1.00 44.13 N ATOM 12 CA GLN A 2 -6.048 3.707 3.437 1.00 32.13 C ATOM 13 C GLN A 2 -5.846 2.313 2.852 1.00 63.33 C ATOM 14 O GLN A 2 -4.749 1.758 2.912 1.00 73.30 O ATOM 15 CB GLN A 2 -5.744 4.767 2.376 1.00 43.10 C ATOM 16 CG GLN A 2 -4.258 4.977 2.136 1.00 3.01 C ATOM 17 CD GLN A 2 -3.737 6.252 2.772 1.00 12.40 C ATOM 18 OE1 GLN A 2 -4.059 7.355 2.330 1.00 70.22 O ATOM 19 NE2 GLN A 2 -2.929 6.106 3.815 1.00 4.41 N ATOM 0 H GLN A 2 -4.252 3.557 4.508 1.00 44.13 H new ATOM 0 HA GLN A 2 -7.088 3.804 3.749 1.00 32.13 H new ATOM 0 HB2 GLN A 2 -6.218 4.477 1.438 1.00 43.10 H new ATOM 0 HB3 GLN A 2 -6.192 5.713 2.680 1.00 43.10 H new ATOM 0 HG2 GLN A 2 -3.706 4.125 2.534 1.00 3.01 H new ATOM 0 HG3 GLN A 2 -4.068 5.007 1.063 1.00 3.01 H new ATOM 0 HE21 GLN A 2 -2.689 5.172 4.147 1.00 4.41 H new ATOM 0 HE22 GLN A 2 -2.548 6.928 4.284 1.00 4.41 H new ATOM 28 N ARG A 3 -6.910 1.753 2.287 1.00 73.44 N ATOM 29 CA ARG A 3 -6.850 0.424 1.692 1.00 24.31 C ATOM 30 C ARG A 3 -6.642 0.512 0.183 1.00 12.22 C ATOM 31 O ARG A 3 -7.169 1.408 -0.476 1.00 52.44 O ATOM 32 CB ARG A 3 -8.132 -0.353 1.997 1.00 31.33 C ATOM 33 CG ARG A 3 -8.420 -0.494 3.482 1.00 3.04 C ATOM 34 CD ARG A 3 -9.900 -0.727 3.743 1.00 43.44 C ATOM 35 NE ARG A 3 -10.328 -2.058 3.320 1.00 45.22 N ATOM 36 CZ ARG A 3 -11.570 -2.509 3.460 1.00 70.54 C ATOM 37 NH1 ARG A 3 -12.500 -1.739 4.006 1.00 53.41 N ATOM 38 NH2 ARG A 3 -11.882 -3.732 3.051 1.00 72.44 N ATOM 0 H ARG A 3 -7.825 2.200 2.229 1.00 73.44 H new ATOM 0 HA ARG A 3 -6.001 -0.103 2.128 1.00 24.31 H new ATOM 0 HB2 ARG A 3 -8.973 0.148 1.518 1.00 31.33 H new ATOM 0 HB3 ARG A 3 -8.059 -1.346 1.554 1.00 31.33 H new ATOM 0 HG2 ARG A 3 -7.843 -1.324 3.888 1.00 3.04 H new ATOM 0 HG3 ARG A 3 -8.095 0.406 4.004 1.00 3.04 H new ATOM 0 HD2 ARG A 3 -10.105 -0.601 4.806 1.00 43.44 H new ATOM 0 HD3 ARG A 3 -10.484 0.026 3.215 1.00 43.44 H new ATOM 0 HE ARG A 3 -9.636 -2.675 2.894 1.00 45.22 H new ATOM 0 HH11 ARG A 3 -12.263 -0.798 4.320 1.00 53.41 H new ATOM 0 HH12 ARG A 3 -13.453 -2.087 4.112 1.00 53.41 H new ATOM 0 HH21 ARG A 3 -11.168 -4.326 2.629 1.00 72.44 H new ATOM 0 HH22 ARG A 3 -12.835 -4.078 3.159 1.00 72.44 H new ATOM 52 N CYS A 4 -5.869 -0.424 -0.359 1.00 42.43 N ATOM 53 CA CYS A 4 -5.590 -0.453 -1.789 1.00 31.41 C ATOM 54 C CYS A 4 -5.574 -1.886 -2.311 1.00 32.23 C ATOM 55 O CYS A 4 -5.881 -2.827 -1.581 1.00 34.34 O ATOM 56 CB CYS A 4 -4.249 0.223 -2.082 1.00 40.42 C ATOM 57 SG CYS A 4 -2.906 -0.270 -0.955 1.00 4.02 S ATOM 0 H CYS A 4 -5.425 -1.173 0.172 1.00 42.43 H new ATOM 0 HA CYS A 4 -6.384 0.092 -2.300 1.00 31.41 H new ATOM 0 HB2 CYS A 4 -3.953 -0.009 -3.105 1.00 40.42 H new ATOM 0 HB3 CYS A 4 -4.379 1.304 -2.024 1.00 40.42 H new ATOM 62 N GLY A 5 -5.212 -2.044 -3.582 1.00 4.24 N ATOM 63 CA GLY A 5 -5.162 -3.364 -4.180 1.00 34.15 C ATOM 64 C GLY A 5 -6.526 -4.021 -4.251 1.00 0.51 C ATOM 65 O GLY A 5 -7.544 -3.341 -4.381 1.00 1.51 O ATOM 0 H GLY A 5 -4.953 -1.280 -4.207 1.00 4.24 H new ATOM 0 HA2 GLY A 5 -4.746 -3.289 -5.185 1.00 34.15 H new ATOM 0 HA3 GLY A 5 -4.488 -3.996 -3.602 1.00 34.15 H new ATOM 69 N ASP A 6 -6.549 -5.346 -4.167 1.00 34.23 N ATOM 70 CA ASP A 6 -7.799 -6.096 -4.223 1.00 42.10 C ATOM 71 C ASP A 6 -8.742 -5.663 -3.105 1.00 31.11 C ATOM 72 O ASP A 6 -9.952 -5.870 -3.187 1.00 52.11 O ATOM 73 CB ASP A 6 -7.524 -7.597 -4.124 1.00 3.23 C ATOM 74 CG ASP A 6 -8.742 -8.432 -4.463 1.00 34.03 C ATOM 75 OD1 ASP A 6 -9.289 -9.082 -3.548 1.00 55.40 O ATOM 76 OD2 ASP A 6 -9.148 -8.437 -5.644 1.00 62.04 O ATOM 0 H ASP A 6 -5.716 -5.924 -4.060 1.00 34.23 H new ATOM 0 HA ASP A 6 -8.278 -5.886 -5.179 1.00 42.10 H new ATOM 0 HB2 ASP A 6 -6.708 -7.859 -4.798 1.00 3.23 H new ATOM 0 HB3 ASP A 6 -7.192 -7.837 -3.114 1.00 3.23 H new ATOM 82 N GLN A 7 -8.178 -5.064 -2.060 1.00 35.11 N ATOM 83 CA GLN A 7 -8.970 -4.605 -0.926 1.00 65.20 C ATOM 84 C GLN A 7 -9.620 -3.258 -1.224 1.00 30.41 C ATOM 85 O GLN A 7 -10.337 -2.706 -0.391 1.00 73.24 O ATOM 86 CB GLN A 7 -8.093 -4.496 0.323 1.00 12.21 C ATOM 87 CG GLN A 7 -7.699 -5.842 0.910 1.00 11.50 C ATOM 88 CD GLN A 7 -8.895 -6.642 1.388 1.00 70.30 C ATOM 89 OE1 GLN A 7 -9.470 -6.353 2.438 1.00 60.25 O ATOM 90 NE2 GLN A 7 -9.275 -7.655 0.618 1.00 3.14 N ATOM 0 H GLN A 7 -7.177 -4.886 -1.976 1.00 35.11 H new ATOM 0 HA GLN A 7 -9.759 -5.336 -0.746 1.00 65.20 H new ATOM 0 HB2 GLN A 7 -7.190 -3.939 0.075 1.00 12.21 H new ATOM 0 HB3 GLN A 7 -8.624 -3.920 1.081 1.00 12.21 H new ATOM 0 HG2 GLN A 7 -7.158 -6.418 0.159 1.00 11.50 H new ATOM 0 HG3 GLN A 7 -7.015 -5.684 1.744 1.00 11.50 H new ATOM 0 HE21 GLN A 7 -8.769 -7.858 -0.244 1.00 3.14 H new ATOM 0 HE22 GLN A 7 -10.073 -8.230 0.889 1.00 3.14 H new ATOM 99 N ALA A 8 -9.363 -2.735 -2.419 1.00 23.31 N ATOM 100 CA ALA A 8 -9.924 -1.454 -2.828 1.00 71.14 C ATOM 101 C ALA A 8 -10.360 -1.486 -4.289 1.00 31.43 C ATOM 102 O ALA A 8 -10.255 -0.486 -5.000 1.00 31.13 O ATOM 103 CB ALA A 8 -8.914 -0.338 -2.600 1.00 34.12 C ATOM 0 H ALA A 8 -8.770 -3.179 -3.120 1.00 23.31 H new ATOM 0 HA ALA A 8 -10.806 -1.261 -2.218 1.00 71.14 H new ATOM 0 HB1 ALA A 8 -9.347 0.613 -2.910 1.00 34.12 H new ATOM 0 HB2 ALA A 8 -8.656 -0.292 -1.542 1.00 34.12 H new ATOM 0 HB3 ALA A 8 -8.015 -0.536 -3.184 1.00 34.12 H new ATOM 109 N ARG A 9 -10.846 -2.641 -4.731 1.00 11.32 N ATOM 110 CA ARG A 9 -11.296 -2.805 -6.108 1.00 64.24 C ATOM 111 C ARG A 9 -10.166 -2.497 -7.088 1.00 51.54 C ATOM 112 O ARG A 9 -10.408 -2.037 -8.204 1.00 4.05 O ATOM 113 CB ARG A 9 -12.492 -1.892 -6.388 1.00 20.53 C ATOM 114 CG ARG A 9 -13.296 -2.302 -7.611 1.00 51.42 C ATOM 115 CD ARG A 9 -13.822 -1.089 -8.364 1.00 2.11 C ATOM 116 NE ARG A 9 -13.906 -1.331 -9.801 1.00 32.14 N ATOM 117 CZ ARG A 9 -14.149 -0.379 -10.695 1.00 42.53 C ATOM 118 NH1 ARG A 9 -14.331 0.873 -10.299 1.00 62.42 N ATOM 119 NH2 ARG A 9 -14.209 -0.678 -11.986 1.00 54.44 N ATOM 0 H ARG A 9 -10.938 -3.478 -4.155 1.00 11.32 H new ATOM 0 HA ARG A 9 -11.600 -3.843 -6.245 1.00 64.24 H new ATOM 0 HB2 ARG A 9 -13.147 -1.888 -5.517 1.00 20.53 H new ATOM 0 HB3 ARG A 9 -12.135 -0.871 -6.523 1.00 20.53 H new ATOM 0 HG2 ARG A 9 -12.672 -2.901 -8.274 1.00 51.42 H new ATOM 0 HG3 ARG A 9 -14.131 -2.932 -7.304 1.00 51.42 H new ATOM 0 HD2 ARG A 9 -14.808 -0.825 -7.983 1.00 2.11 H new ATOM 0 HD3 ARG A 9 -13.170 -0.236 -8.178 1.00 2.11 H new ATOM 0 HE ARG A 9 -13.771 -2.284 -10.137 1.00 32.14 H new ATOM 0 HH11 ARG A 9 -14.284 1.106 -9.307 1.00 62.42 H new ATOM 0 HH12 ARG A 9 -14.518 1.603 -10.986 1.00 62.42 H new ATOM 0 HH21 ARG A 9 -14.068 -1.640 -12.294 1.00 54.44 H new ATOM 0 HH22 ARG A 9 -14.396 0.054 -12.671 1.00 54.44 H new ATOM 133 N GLY A 10 -8.934 -2.752 -6.662 1.00 3.11 N ATOM 134 CA GLY A 10 -7.786 -2.496 -7.513 1.00 43.41 C ATOM 135 C GLY A 10 -7.384 -1.034 -7.519 1.00 13.24 C ATOM 136 O GLY A 10 -6.787 -0.552 -8.480 1.00 74.43 O ATOM 0 H GLY A 10 -8.709 -3.132 -5.742 1.00 3.11 H new ATOM 0 HA2 GLY A 10 -6.944 -3.100 -7.174 1.00 43.41 H new ATOM 0 HA3 GLY A 10 -8.015 -2.811 -8.531 1.00 43.41 H new ATOM 140 N ALA A 11 -7.714 -0.326 -6.444 1.00 15.31 N ATOM 141 CA ALA A 11 -7.384 1.089 -6.330 1.00 21.34 C ATOM 142 C ALA A 11 -5.925 1.281 -5.927 1.00 12.53 C ATOM 143 O ALA A 11 -5.439 0.645 -4.991 1.00 10.01 O ATOM 144 CB ALA A 11 -8.304 1.766 -5.325 1.00 33.02 C ATOM 0 H ALA A 11 -8.210 -0.710 -5.639 1.00 15.31 H new ATOM 0 HA ALA A 11 -7.528 1.551 -7.307 1.00 21.34 H new ATOM 0 HB1 ALA A 11 -8.046 2.822 -5.250 1.00 33.02 H new ATOM 0 HB2 ALA A 11 -9.338 1.667 -5.655 1.00 33.02 H new ATOM 0 HB3 ALA A 11 -8.187 1.294 -4.349 1.00 33.02 H new ATOM 150 N LYS A 12 -5.231 2.160 -6.641 1.00 63.30 N ATOM 151 CA LYS A 12 -3.827 2.437 -6.358 1.00 2.01 C ATOM 152 C LYS A 12 -3.687 3.626 -5.412 1.00 71.10 C ATOM 153 O LYS A 12 -4.603 4.437 -5.277 1.00 34.31 O ATOM 154 CB LYS A 12 -3.069 2.715 -7.658 1.00 33.42 C ATOM 155 CG LYS A 12 -3.186 1.597 -8.680 1.00 73.24 C ATOM 156 CD LYS A 12 -1.820 1.102 -9.125 1.00 1.13 C ATOM 157 CE LYS A 12 -1.872 0.499 -10.520 1.00 60.33 C ATOM 158 NZ LYS A 12 -1.089 -0.764 -10.608 1.00 21.41 N ATOM 0 H LYS A 12 -5.617 2.693 -7.420 1.00 63.30 H new ATOM 0 HA LYS A 12 -3.399 1.558 -5.875 1.00 2.01 H new ATOM 0 HB2 LYS A 12 -3.445 3.639 -8.098 1.00 33.42 H new ATOM 0 HB3 LYS A 12 -2.016 2.877 -7.428 1.00 33.42 H new ATOM 0 HG2 LYS A 12 -3.752 0.770 -8.252 1.00 73.24 H new ATOM 0 HG3 LYS A 12 -3.745 1.952 -9.546 1.00 73.24 H new ATOM 0 HD2 LYS A 12 -1.110 1.929 -9.111 1.00 1.13 H new ATOM 0 HD3 LYS A 12 -1.454 0.357 -8.419 1.00 1.13 H new ATOM 0 HE2 LYS A 12 -2.909 0.303 -10.792 1.00 60.33 H new ATOM 0 HE3 LYS A 12 -1.483 1.218 -11.241 1.00 60.33 H new ATOM 0 HZ1 LYS A 12 -1.150 -1.143 -11.574 1.00 21.41 H new ATOM 0 HZ2 LYS A 12 -0.094 -0.573 -10.373 1.00 21.41 H new ATOM 0 HZ3 LYS A 12 -1.475 -1.459 -9.938 1.00 21.41 H new ATOM 172 N CYS A 13 -2.533 3.724 -4.760 1.00 13.22 N ATOM 173 CA CYS A 13 -2.272 4.814 -3.827 1.00 34.24 C ATOM 174 C CYS A 13 -1.306 5.828 -4.433 1.00 21.23 C ATOM 175 O CYS A 13 -0.553 5.529 -5.360 1.00 23.22 O ATOM 176 CB CYS A 13 -1.698 4.265 -2.518 1.00 52.43 C ATOM 177 SG CYS A 13 -2.953 3.592 -1.382 1.00 14.21 S ATOM 0 H CYS A 13 -1.764 3.062 -4.861 1.00 13.22 H new ATOM 0 HA CYS A 13 -3.216 5.317 -3.620 1.00 34.24 H new ATOM 0 HB2 CYS A 13 -0.976 3.482 -2.750 1.00 52.43 H new ATOM 0 HB3 CYS A 13 -1.153 5.061 -2.010 1.00 52.43 H new ATOM 182 N PRO A 14 -1.328 7.058 -3.898 1.00 4.03 N ATOM 183 CA PRO A 14 -0.460 8.141 -4.369 1.00 2.11 C ATOM 184 C PRO A 14 1.005 7.907 -4.016 1.00 14.24 C ATOM 185 O PRO A 14 1.363 6.860 -3.478 1.00 11.34 O ATOM 186 CB PRO A 14 -0.997 9.371 -3.633 1.00 12.34 C ATOM 187 CG PRO A 14 -1.641 8.827 -2.405 1.00 14.23 C ATOM 188 CD PRO A 14 -2.200 7.484 -2.791 1.00 42.23 C ATOM 0 HA PRO A 14 -0.479 8.234 -5.455 1.00 2.11 H new ATOM 0 HB2 PRO A 14 -0.194 10.065 -3.385 1.00 12.34 H new ATOM 0 HB3 PRO A 14 -1.713 9.918 -4.246 1.00 12.34 H new ATOM 0 HG2 PRO A 14 -0.918 8.731 -1.595 1.00 14.23 H new ATOM 0 HG3 PRO A 14 -2.430 9.491 -2.051 1.00 14.23 H new ATOM 0 HD2 PRO A 14 -2.166 6.780 -1.959 1.00 42.23 H new ATOM 0 HD3 PRO A 14 -3.241 7.557 -3.105 1.00 42.23 H new ATOM 196 N ASN A 15 1.848 8.888 -4.321 1.00 54.53 N ATOM 197 CA ASN A 15 3.274 8.787 -4.035 1.00 71.03 C ATOM 198 C ASN A 15 3.554 9.065 -2.562 1.00 0.00 C ATOM 199 O ASN A 15 2.667 9.484 -1.817 1.00 13.13 O ATOM 200 CB ASN A 15 4.060 9.767 -4.909 1.00 2.13 C ATOM 201 CG ASN A 15 3.611 9.739 -6.357 1.00 33.53 C ATOM 202 OD1 ASN A 15 2.714 10.483 -6.756 1.00 22.32 O ATOM 203 ND2 ASN A 15 4.234 8.877 -7.153 1.00 14.45 N ATOM 0 H ASN A 15 1.568 9.762 -4.766 1.00 54.53 H new ATOM 0 HA ASN A 15 3.594 7.770 -4.262 1.00 71.03 H new ATOM 0 HB2 ASN A 15 3.942 10.776 -4.514 1.00 2.13 H new ATOM 0 HB3 ASN A 15 5.122 9.526 -4.856 1.00 2.13 H new ATOM 0 HD21 ASN A 15 3.975 8.813 -8.137 1.00 14.45 H new ATOM 0 HD22 ASN A 15 4.972 8.280 -6.780 1.00 14.45 H new ATOM 210 N CYS A 16 4.794 8.831 -2.147 1.00 23.10 N ATOM 211 CA CYS A 16 5.193 9.056 -0.763 1.00 23.23 C ATOM 212 C CYS A 16 4.478 8.086 0.174 1.00 50.31 C ATOM 213 O CYS A 16 4.507 8.249 1.394 1.00 43.54 O ATOM 214 CB CYS A 16 4.892 10.497 -0.351 1.00 41.33 C ATOM 215 SG CYS A 16 5.787 11.048 1.138 1.00 72.04 S ATOM 0 H CYS A 16 5.541 8.485 -2.750 1.00 23.10 H new ATOM 0 HA CYS A 16 6.266 8.881 -0.688 1.00 23.23 H new ATOM 0 HB2 CYS A 16 5.143 11.160 -1.179 1.00 41.33 H new ATOM 0 HB3 CYS A 16 3.821 10.597 -0.176 1.00 41.33 H new ATOM 220 N LEU A 17 3.838 7.077 -0.406 1.00 0.43 N ATOM 221 CA LEU A 17 3.114 6.080 0.377 1.00 34.54 C ATOM 222 C LEU A 17 3.432 4.670 -0.111 1.00 32.13 C ATOM 223 O LEU A 17 3.881 4.479 -1.242 1.00 4.04 O ATOM 224 CB LEU A 17 1.608 6.333 0.295 1.00 71.43 C ATOM 225 CG LEU A 17 0.762 5.717 1.409 1.00 22.41 C ATOM 226 CD1 LEU A 17 0.988 6.454 2.720 1.00 1.12 C ATOM 227 CD2 LEU A 17 -0.712 5.735 1.032 1.00 72.21 C ATOM 0 H LEU A 17 3.805 6.927 -1.414 1.00 0.43 H new ATOM 0 HA LEU A 17 3.434 6.167 1.415 1.00 34.54 H new ATOM 0 HB2 LEU A 17 1.441 7.410 0.292 1.00 71.43 H new ATOM 0 HB3 LEU A 17 1.247 5.952 -0.660 1.00 71.43 H new ATOM 0 HG LEU A 17 1.070 4.680 1.541 1.00 22.41 H new ATOM 0 HD11 LEU A 17 0.378 6.002 3.502 1.00 1.12 H new ATOM 0 HD12 LEU A 17 2.040 6.388 2.998 1.00 1.12 H new ATOM 0 HD13 LEU A 17 0.709 7.501 2.602 1.00 1.12 H new ATOM 0 HD21 LEU A 17 -1.299 5.293 1.837 1.00 72.21 H new ATOM 0 HD22 LEU A 17 -1.034 6.764 0.871 1.00 72.21 H new ATOM 0 HD23 LEU A 17 -0.861 5.161 0.117 1.00 72.21 H new ATOM 239 N CYS A 18 3.192 3.684 0.747 1.00 64.33 N ATOM 240 CA CYS A 18 3.451 2.291 0.404 1.00 53.04 C ATOM 241 C CYS A 18 2.177 1.457 0.520 1.00 64.53 C ATOM 242 O CYS A 18 1.426 1.582 1.488 1.00 71.51 O ATOM 243 CB CYS A 18 4.536 1.713 1.314 1.00 0.12 C ATOM 244 SG CYS A 18 6.108 2.632 1.273 1.00 1.22 S ATOM 0 H CYS A 18 2.818 3.824 1.686 1.00 64.33 H new ATOM 0 HA CYS A 18 3.796 2.255 -0.629 1.00 53.04 H new ATOM 0 HB2 CYS A 18 4.164 1.695 2.339 1.00 0.12 H new ATOM 0 HB3 CYS A 18 4.724 0.679 1.025 1.00 0.12 H new ATOM 249 N CYS A 19 1.941 0.608 -0.473 1.00 34.43 N ATOM 250 CA CYS A 19 0.760 -0.247 -0.486 1.00 4.33 C ATOM 251 C CYS A 19 1.112 -1.667 -0.054 1.00 13.15 C ATOM 252 O CYS A 19 1.755 -2.412 -0.793 1.00 51.15 O ATOM 253 CB CYS A 19 0.133 -0.267 -1.881 1.00 24.14 C ATOM 254 SG CYS A 19 -1.456 -1.153 -1.970 1.00 45.43 S ATOM 0 H CYS A 19 2.553 0.493 -1.281 1.00 34.43 H new ATOM 0 HA CYS A 19 0.039 0.162 0.222 1.00 4.33 H new ATOM 0 HB2 CYS A 19 -0.017 0.760 -2.215 1.00 24.14 H new ATOM 0 HB3 CYS A 19 0.834 -0.729 -2.576 1.00 24.14 H new ATOM 259 N GLY A 20 0.686 -2.037 1.150 1.00 12.34 N ATOM 260 CA GLY A 20 0.965 -3.367 1.660 1.00 40.11 C ATOM 261 C GLY A 20 0.282 -4.452 0.853 1.00 32.12 C ATOM 262 O GLY A 20 -0.876 -4.310 0.460 1.00 24.21 O ATOM 0 H GLY A 20 0.153 -1.439 1.781 1.00 12.34 H new ATOM 0 HA2 GLY A 20 2.042 -3.537 1.653 1.00 40.11 H new ATOM 0 HA3 GLY A 20 0.639 -3.431 2.698 1.00 40.11 H new ATOM 266 N LYS A 21 1.001 -5.541 0.602 1.00 1.34 N ATOM 267 CA LYS A 21 0.459 -6.658 -0.165 1.00 43.54 C ATOM 268 C LYS A 21 -0.953 -7.000 0.299 1.00 0.23 C ATOM 269 O LYS A 21 -1.783 -7.456 -0.489 1.00 23.24 O ATOM 270 CB LYS A 21 1.364 -7.884 -0.030 1.00 3.21 C ATOM 271 CG LYS A 21 0.876 -9.089 -0.815 1.00 63.43 C ATOM 272 CD LYS A 21 0.083 -10.043 0.061 1.00 72.03 C ATOM 273 CE LYS A 21 -0.845 -10.920 -0.766 1.00 71.44 C ATOM 274 NZ LYS A 21 -0.103 -11.681 -1.810 1.00 1.53 N ATOM 0 H LYS A 21 1.961 -5.674 0.919 1.00 1.34 H new ATOM 0 HA LYS A 21 0.417 -6.361 -1.213 1.00 43.54 H new ATOM 0 HB2 LYS A 21 2.367 -7.623 -0.367 1.00 3.21 H new ATOM 0 HB3 LYS A 21 1.441 -8.154 1.023 1.00 3.21 H new ATOM 0 HG2 LYS A 21 0.254 -8.755 -1.646 1.00 63.43 H new ATOM 0 HG3 LYS A 21 1.729 -9.613 -1.246 1.00 63.43 H new ATOM 0 HD2 LYS A 21 0.769 -10.672 0.629 1.00 72.03 H new ATOM 0 HD3 LYS A 21 -0.501 -9.474 0.784 1.00 72.03 H new ATOM 0 HE2 LYS A 21 -1.367 -11.617 -0.110 1.00 71.44 H new ATOM 0 HE3 LYS A 21 -1.605 -10.299 -1.240 1.00 71.44 H new ATOM 0 HZ1 LYS A 21 -0.729 -12.400 -2.226 1.00 1.53 H new ATOM 0 HZ2 LYS A 21 0.217 -11.028 -2.554 1.00 1.53 H new ATOM 0 HZ3 LYS A 21 0.721 -12.147 -1.380 1.00 1.53 H new ATOM 288 N TYR A 22 -1.221 -6.779 1.581 1.00 65.42 N ATOM 289 CA TYR A 22 -2.532 -7.066 2.150 1.00 73.41 C ATOM 290 C TYR A 22 -3.503 -5.919 1.886 1.00 20.32 C ATOM 291 O TYR A 22 -4.323 -5.576 2.736 1.00 4.45 O ATOM 292 CB TYR A 22 -2.416 -7.314 3.655 1.00 30.11 C ATOM 293 CG TYR A 22 -1.579 -8.524 4.006 1.00 72.32 C ATOM 294 CD1 TYR A 22 -2.043 -9.809 3.759 1.00 31.03 C ATOM 295 CD2 TYR A 22 -0.324 -8.380 4.584 1.00 40.01 C ATOM 296 CE1 TYR A 22 -1.282 -10.917 4.079 1.00 34.34 C ATOM 297 CE2 TYR A 22 0.445 -9.482 4.906 1.00 1.54 C ATOM 298 CZ TYR A 22 -0.039 -10.748 4.651 1.00 4.54 C ATOM 299 OH TYR A 22 0.722 -11.850 4.971 1.00 25.31 O ATOM 0 H TYR A 22 -0.547 -6.401 2.247 1.00 65.42 H new ATOM 0 HA TYR A 22 -2.919 -7.965 1.670 1.00 73.41 H new ATOM 0 HB2 TYR A 22 -1.982 -6.433 4.128 1.00 30.11 H new ATOM 0 HB3 TYR A 22 -3.415 -7.440 4.072 1.00 30.11 H new ATOM 0 HD1 TYR A 22 -3.015 -9.945 3.309 1.00 31.03 H new ATOM 0 HD2 TYR A 22 0.057 -7.390 4.785 1.00 40.01 H new ATOM 0 HE1 TYR A 22 -1.659 -11.910 3.882 1.00 34.34 H new ATOM 0 HE2 TYR A 22 1.419 -9.353 5.355 1.00 1.54 H new ATOM 0 HH TYR A 22 1.571 -11.558 5.365 1.00 25.31 H new ATOM 309 N GLY A 23 -3.404 -5.330 0.698 1.00 32.40 N ATOM 310 CA GLY A 23 -4.278 -4.229 0.341 1.00 54.33 C ATOM 311 C GLY A 23 -4.386 -3.193 1.443 1.00 30.30 C ATOM 312 O GLY A 23 -5.477 -2.706 1.743 1.00 25.13 O ATOM 0 H GLY A 23 -2.734 -5.596 -0.023 1.00 32.40 H new ATOM 0 HA2 GLY A 23 -3.905 -3.753 -0.566 1.00 54.33 H new ATOM 0 HA3 GLY A 23 -5.271 -4.617 0.113 1.00 54.33 H new ATOM 316 N PHE A 24 -3.252 -2.855 2.047 1.00 4.23 N ATOM 317 CA PHE A 24 -3.223 -1.873 3.124 1.00 43.31 C ATOM 318 C PHE A 24 -2.150 -0.818 2.870 1.00 51.44 C ATOM 319 O PHE A 24 -0.957 -1.081 3.020 1.00 54.14 O ATOM 320 CB PHE A 24 -2.969 -2.562 4.466 1.00 23.15 C ATOM 321 CG PHE A 24 -3.347 -1.724 5.653 1.00 63.22 C ATOM 322 CD1 PHE A 24 -4.667 -1.638 6.066 1.00 30.52 C ATOM 323 CD2 PHE A 24 -2.382 -1.020 6.357 1.00 41.20 C ATOM 324 CE1 PHE A 24 -5.019 -0.867 7.157 1.00 43.12 C ATOM 325 CE2 PHE A 24 -2.729 -0.247 7.450 1.00 24.14 C ATOM 326 CZ PHE A 24 -4.048 -0.170 7.849 1.00 2.42 C ATOM 0 H PHE A 24 -2.341 -3.247 1.809 1.00 4.23 H new ATOM 0 HA PHE A 24 -4.194 -1.378 3.156 1.00 43.31 H new ATOM 0 HB2 PHE A 24 -3.530 -3.496 4.497 1.00 23.15 H new ATOM 0 HB3 PHE A 24 -1.913 -2.822 4.537 1.00 23.15 H new ATOM 0 HD1 PHE A 24 -5.430 -2.181 5.528 1.00 30.52 H new ATOM 0 HD2 PHE A 24 -1.348 -1.076 6.049 1.00 41.20 H new ATOM 0 HE1 PHE A 24 -6.052 -0.809 7.468 1.00 43.12 H new ATOM 0 HE2 PHE A 24 -1.968 0.296 7.991 1.00 24.14 H new ATOM 0 HZ PHE A 24 -4.321 0.435 8.701 1.00 2.42 H new ATOM 336 N CYS A 25 -2.584 0.377 2.484 1.00 0.51 N ATOM 337 CA CYS A 25 -1.663 1.473 2.207 1.00 32.21 C ATOM 338 C CYS A 25 -1.359 2.263 3.477 1.00 21.04 C ATOM 339 O CYS A 25 -2.265 2.766 4.140 1.00 11.12 O ATOM 340 CB CYS A 25 -2.249 2.404 1.143 1.00 1.44 C ATOM 341 SG CYS A 25 -2.042 1.804 -0.565 1.00 53.40 S ATOM 0 H CYS A 25 -3.568 0.611 2.356 1.00 0.51 H new ATOM 0 HA CYS A 25 -0.732 1.046 1.834 1.00 32.21 H new ATOM 0 HB2 CYS A 25 -3.312 2.542 1.342 1.00 1.44 H new ATOM 0 HB3 CYS A 25 -1.778 3.383 1.233 1.00 1.44 H new ATOM 346 N GLY A 26 -0.076 2.365 3.810 1.00 62.25 N ATOM 347 CA GLY A 26 0.326 3.095 4.999 1.00 13.44 C ATOM 348 C GLY A 26 1.680 3.758 4.843 1.00 1.33 C ATOM 349 O GLY A 26 2.138 3.992 3.725 1.00 24.31 O ATOM 0 H GLY A 26 0.692 1.956 3.278 1.00 62.25 H new ATOM 0 HA2 GLY A 26 -0.423 3.854 5.226 1.00 13.44 H new ATOM 0 HA3 GLY A 26 0.355 2.412 5.848 1.00 13.44 H new ATOM 353 N SER A 27 2.321 4.062 5.967 1.00 53.41 N ATOM 354 CA SER A 27 3.628 4.707 5.950 1.00 42.24 C ATOM 355 C SER A 27 4.586 4.019 6.918 1.00 2.20 C ATOM 356 O SER A 27 4.255 2.995 7.514 1.00 4.14 O ATOM 357 CB SER A 27 3.495 6.188 6.314 1.00 15.21 C ATOM 358 OG SER A 27 4.680 6.899 6.001 1.00 10.05 O ATOM 0 H SER A 27 1.956 3.872 6.900 1.00 53.41 H new ATOM 0 HA SER A 27 4.034 4.623 4.942 1.00 42.24 H new ATOM 0 HB2 SER A 27 2.653 6.624 5.776 1.00 15.21 H new ATOM 0 HB3 SER A 27 3.279 6.286 7.378 1.00 15.21 H new ATOM 0 HG SER A 27 5.106 6.496 5.216 1.00 10.05 H new ATOM 364 N GLY A 28 5.777 4.591 7.069 1.00 50.54 N ATOM 365 CA GLY A 28 6.765 4.020 7.965 1.00 2.11 C ATOM 366 C GLY A 28 7.377 2.746 7.417 1.00 24.51 C ATOM 367 O GLY A 28 6.799 2.097 6.546 1.00 72.30 O ATOM 0 H GLY A 28 6.075 5.439 6.587 1.00 50.54 H new ATOM 0 HA2 GLY A 28 7.554 4.751 8.144 1.00 2.11 H new ATOM 0 HA3 GLY A 28 6.300 3.811 8.928 1.00 2.11 H new ATOM 371 N ASP A 29 8.551 2.389 7.927 1.00 13.01 N ATOM 372 CA ASP A 29 9.242 1.184 7.483 1.00 34.55 C ATOM 373 C ASP A 29 8.426 -0.062 7.808 1.00 11.33 C ATOM 374 O ASP A 29 8.670 -1.138 7.261 1.00 4.23 O ATOM 375 CB ASP A 29 10.621 1.091 8.138 1.00 21.11 C ATOM 376 CG ASP A 29 11.737 1.501 7.197 1.00 25.03 C ATOM 377 OD1 ASP A 29 11.982 0.773 6.213 1.00 74.03 O ATOM 378 OD2 ASP A 29 12.367 2.550 7.446 1.00 71.11 O ATOM 0 H ASP A 29 9.044 2.917 8.648 1.00 13.01 H new ATOM 0 HA ASP A 29 9.365 1.243 6.402 1.00 34.55 H new ATOM 0 HB2 ASP A 29 10.644 1.727 9.023 1.00 21.11 H new ATOM 0 HB3 ASP A 29 10.792 0.069 8.476 1.00 21.11 H new ATOM 384 N ALA A 30 7.455 0.089 8.703 1.00 14.41 N ATOM 385 CA ALA A 30 6.601 -1.024 9.101 1.00 64.25 C ATOM 386 C ALA A 30 5.830 -1.578 7.908 1.00 21.41 C ATOM 387 O ALA A 30 5.552 -2.775 7.838 1.00 23.35 O ATOM 388 CB ALA A 30 5.640 -0.586 10.197 1.00 74.52 C ATOM 0 H ALA A 30 7.240 0.972 9.166 1.00 14.41 H new ATOM 0 HA ALA A 30 7.238 -1.819 9.489 1.00 64.25 H new ATOM 0 HB1 ALA A 30 5.009 -1.427 10.485 1.00 74.52 H new ATOM 0 HB2 ALA A 30 6.207 -0.245 11.063 1.00 74.52 H new ATOM 0 HB3 ALA A 30 5.015 0.228 9.829 1.00 74.52 H new ATOM 394 N TYR A 31 5.487 -0.701 6.971 1.00 23.44 N ATOM 395 CA TYR A 31 4.746 -1.102 5.782 1.00 15.12 C ATOM 396 C TYR A 31 5.551 -0.822 4.517 1.00 52.14 C ATOM 397 O TYR A 31 5.269 -1.372 3.452 1.00 5.42 O ATOM 398 CB TYR A 31 3.405 -0.369 5.720 1.00 30.45 C ATOM 399 CG TYR A 31 2.492 -0.678 6.885 1.00 50.21 C ATOM 400 CD1 TYR A 31 1.595 -1.737 6.827 1.00 42.11 C ATOM 401 CD2 TYR A 31 2.524 0.091 8.042 1.00 62.21 C ATOM 402 CE1 TYR A 31 0.758 -2.022 7.888 1.00 2.42 C ATOM 403 CE2 TYR A 31 1.692 -0.188 9.108 1.00 4.10 C ATOM 404 CZ TYR A 31 0.811 -1.245 9.027 1.00 11.41 C ATOM 405 OH TYR A 31 -0.022 -1.525 10.087 1.00 64.32 O ATOM 0 H TYR A 31 5.711 0.293 7.012 1.00 23.44 H new ATOM 0 HA TYR A 31 4.564 -2.175 5.844 1.00 15.12 H new ATOM 0 HB2 TYR A 31 3.589 0.705 5.688 1.00 30.45 H new ATOM 0 HB3 TYR A 31 2.898 -0.634 4.792 1.00 30.45 H new ATOM 0 HD1 TYR A 31 1.551 -2.348 5.937 1.00 42.11 H new ATOM 0 HD2 TYR A 31 3.212 0.921 8.109 1.00 62.21 H new ATOM 0 HE1 TYR A 31 0.066 -2.849 7.826 1.00 2.42 H new ATOM 0 HE2 TYR A 31 1.731 0.419 10.001 1.00 4.10 H new ATOM 0 HH TYR A 31 0.142 -0.885 10.810 1.00 64.32 H new ATOM 415 N CYS A 32 6.557 0.038 4.642 1.00 55.35 N ATOM 416 CA CYS A 32 7.405 0.393 3.512 1.00 75.45 C ATOM 417 C CYS A 32 8.598 -0.552 3.408 1.00 65.41 C ATOM 418 O CYS A 32 9.165 -0.738 2.333 1.00 24.44 O ATOM 419 CB CYS A 32 7.892 1.837 3.646 1.00 20.14 C ATOM 420 SG CYS A 32 6.673 3.086 3.125 1.00 32.13 S ATOM 0 H CYS A 32 6.804 0.502 5.516 1.00 55.35 H new ATOM 0 HA CYS A 32 6.812 0.301 2.602 1.00 75.45 H new ATOM 0 HB2 CYS A 32 8.164 2.022 4.685 1.00 20.14 H new ATOM 0 HB3 CYS A 32 8.798 1.960 3.053 1.00 20.14 H new ATOM 425 N GLY A 33 8.975 -1.145 4.537 1.00 42.22 N ATOM 426 CA GLY A 33 10.099 -2.063 4.553 1.00 3.30 C ATOM 427 C GLY A 33 9.900 -3.239 3.617 1.00 3.30 C ATOM 428 O GLY A 33 8.783 -3.506 3.174 1.00 25.25 O ATOM 0 H GLY A 33 8.522 -1.006 5.440 1.00 42.22 H new ATOM 0 HA2 GLY A 33 11.006 -1.528 4.271 1.00 3.30 H new ATOM 0 HA3 GLY A 33 10.249 -2.431 5.568 1.00 3.30 H new ATOM 432 N ALA A 34 10.987 -3.943 3.315 1.00 50.30 N ATOM 433 CA ALA A 34 10.926 -5.097 2.427 1.00 31.20 C ATOM 434 C ALA A 34 10.417 -6.331 3.164 1.00 32.14 C ATOM 435 O ALA A 34 11.093 -6.865 4.042 1.00 13.51 O ATOM 436 CB ALA A 34 12.295 -5.369 1.822 1.00 25.34 C ATOM 0 H ALA A 34 11.919 -3.734 3.672 1.00 50.30 H new ATOM 0 HA ALA A 34 10.224 -4.870 1.625 1.00 31.20 H new ATOM 0 HB1 ALA A 34 12.235 -6.233 1.161 1.00 25.34 H new ATOM 0 HB2 ALA A 34 12.621 -4.498 1.253 1.00 25.34 H new ATOM 0 HB3 ALA A 34 13.011 -5.570 2.619 1.00 25.34 H new ATOM 442 N GLY A 35 9.219 -6.779 2.801 1.00 74.32 N ATOM 443 CA GLY A 35 8.639 -7.946 3.438 1.00 14.42 C ATOM 444 C GLY A 35 7.126 -7.968 3.343 1.00 64.15 C ATOM 445 O GLY A 35 6.507 -9.029 3.406 1.00 34.34 O ATOM 0 H GLY A 35 8.640 -6.354 2.077 1.00 74.32 H new ATOM 0 HA2 GLY A 35 9.042 -8.847 2.975 1.00 14.42 H new ATOM 0 HA3 GLY A 35 8.934 -7.968 4.487 1.00 14.42 H new ATOM 449 N SER A 36 6.527 -6.790 3.194 1.00 23.52 N ATOM 450 CA SER A 36 5.077 -6.676 3.097 1.00 60.55 C ATOM 451 C SER A 36 4.682 -5.636 2.052 1.00 23.13 C ATOM 452 O SER A 36 3.523 -5.231 1.969 1.00 13.44 O ATOM 453 CB SER A 36 4.481 -6.303 4.455 1.00 53.11 C ATOM 454 OG SER A 36 3.066 -6.253 4.395 1.00 14.51 O ATOM 0 H SER A 36 7.024 -5.901 3.138 1.00 23.52 H new ATOM 0 HA SER A 36 4.682 -7.644 2.789 1.00 60.55 H new ATOM 0 HB2 SER A 36 4.791 -7.032 5.204 1.00 53.11 H new ATOM 0 HB3 SER A 36 4.869 -5.335 4.772 1.00 53.11 H new ATOM 0 HG SER A 36 2.788 -5.881 3.532 1.00 14.51 H new ATOM 460 N CYS A 37 5.657 -5.206 1.257 1.00 15.34 N ATOM 461 CA CYS A 37 5.414 -4.213 0.217 1.00 14.41 C ATOM 462 C CYS A 37 5.023 -4.885 -1.096 1.00 24.32 C ATOM 463 O CYS A 37 5.646 -5.861 -1.515 1.00 11.33 O ATOM 464 CB CYS A 37 6.658 -3.348 0.010 1.00 63.01 C ATOM 465 SG CYS A 37 6.348 -1.812 -0.919 1.00 61.54 S ATOM 0 H CYS A 37 6.623 -5.530 1.313 1.00 15.34 H new ATOM 0 HA CYS A 37 4.588 -3.579 0.540 1.00 14.41 H new ATOM 0 HB2 CYS A 37 7.077 -3.093 0.984 1.00 63.01 H new ATOM 0 HB3 CYS A 37 7.411 -3.933 -0.517 1.00 63.01 H new ATOM 470 N GLN A 38 3.989 -4.355 -1.741 1.00 61.51 N ATOM 471 CA GLN A 38 3.517 -4.903 -3.006 1.00 53.31 C ATOM 472 C GLN A 38 3.485 -3.829 -4.088 1.00 63.33 C ATOM 473 O GLN A 38 4.048 -4.005 -5.169 1.00 13.35 O ATOM 474 CB GLN A 38 2.123 -5.510 -2.834 1.00 12.51 C ATOM 475 CG GLN A 38 1.519 -6.025 -4.131 1.00 43.53 C ATOM 476 CD GLN A 38 0.139 -5.457 -4.398 1.00 45.32 C ATOM 477 OE1 GLN A 38 -0.054 -4.678 -5.332 1.00 51.32 O ATOM 478 NE2 GLN A 38 -0.830 -5.844 -3.576 1.00 52.10 N ATOM 0 H GLN A 38 3.463 -3.547 -1.408 1.00 61.51 H new ATOM 0 HA GLN A 38 4.212 -5.684 -3.316 1.00 53.31 H new ATOM 0 HB2 GLN A 38 2.179 -6.330 -2.118 1.00 12.51 H new ATOM 0 HB3 GLN A 38 1.459 -4.759 -2.407 1.00 12.51 H new ATOM 0 HG2 GLN A 38 2.179 -5.771 -4.961 1.00 43.53 H new ATOM 0 HG3 GLN A 38 1.459 -7.113 -4.093 1.00 43.53 H new ATOM 0 HE21 GLN A 38 -0.625 -6.491 -2.815 1.00 52.10 H new ATOM 0 HE22 GLN A 38 -1.779 -5.494 -3.706 1.00 52.10 H new ATOM 487 N SER A 39 2.825 -2.714 -3.790 1.00 4.33 N ATOM 488 CA SER A 39 2.717 -1.612 -4.738 1.00 73.30 C ATOM 489 C SER A 39 3.143 -0.297 -4.093 1.00 74.23 C ATOM 490 O SER A 39 3.098 -0.150 -2.873 1.00 44.44 O ATOM 491 CB SER A 39 1.283 -1.497 -5.258 1.00 12.02 C ATOM 492 OG SER A 39 1.238 -0.777 -6.478 1.00 24.24 O ATOM 0 H SER A 39 2.357 -2.550 -2.899 1.00 4.33 H new ATOM 0 HA SER A 39 3.384 -1.819 -5.575 1.00 73.30 H new ATOM 0 HB2 SER A 39 0.865 -2.493 -5.405 1.00 12.02 H new ATOM 0 HB3 SER A 39 0.662 -0.997 -4.514 1.00 12.02 H new ATOM 0 HG SER A 39 0.343 -0.854 -6.871 1.00 24.24 H new ATOM 498 N GLN A 40 3.556 0.656 -4.923 1.00 52.01 N ATOM 499 CA GLN A 40 3.991 1.959 -4.435 1.00 10.44 C ATOM 500 C GLN A 40 5.151 1.813 -3.455 1.00 30.33 C ATOM 501 O GLN A 40 5.171 2.448 -2.400 1.00 11.10 O ATOM 502 CB GLN A 40 2.828 2.688 -3.760 1.00 13.04 C ATOM 503 CG GLN A 40 1.763 3.167 -4.734 1.00 62.53 C ATOM 504 CD GLN A 40 0.863 2.046 -5.214 1.00 44.41 C ATOM 505 OE1 GLN A 40 0.317 1.287 -4.411 1.00 60.45 O ATOM 506 NE2 GLN A 40 0.701 1.936 -6.526 1.00 73.43 N ATOM 0 H GLN A 40 3.598 0.550 -5.937 1.00 52.01 H new ATOM 0 HA GLN A 40 4.331 2.544 -5.289 1.00 10.44 H new ATOM 0 HB2 GLN A 40 2.368 2.023 -3.030 1.00 13.04 H new ATOM 0 HB3 GLN A 40 3.217 3.545 -3.210 1.00 13.04 H new ATOM 0 HG2 GLN A 40 1.156 3.934 -4.254 1.00 62.53 H new ATOM 0 HG3 GLN A 40 2.245 3.633 -5.593 1.00 62.53 H new ATOM 0 HE21 GLN A 40 1.172 2.587 -7.154 1.00 73.43 H new ATOM 0 HE22 GLN A 40 0.105 1.201 -6.906 1.00 73.43 H new ATOM 515 N CYS A 41 6.117 0.973 -3.812 1.00 63.02 N ATOM 516 CA CYS A 41 7.282 0.743 -2.964 1.00 35.21 C ATOM 517 C CYS A 41 8.300 1.869 -3.122 1.00 75.52 C ATOM 518 O CYS A 41 9.406 1.654 -3.619 1.00 55.22 O ATOM 519 CB CYS A 41 7.932 -0.599 -3.308 1.00 15.31 C ATOM 520 SG CYS A 41 6.953 -2.050 -2.803 1.00 53.55 S ATOM 0 H CYS A 41 6.117 0.440 -4.682 1.00 63.02 H new ATOM 0 HA CYS A 41 6.947 0.722 -1.927 1.00 35.21 H new ATOM 0 HB2 CYS A 41 8.100 -0.644 -4.384 1.00 15.31 H new ATOM 0 HB3 CYS A 41 8.910 -0.650 -2.830 1.00 15.31 H new ATOM 525 N ARG A 42 7.919 3.068 -2.696 1.00 12.31 N ATOM 526 CA ARG A 42 8.798 4.228 -2.790 1.00 54.21 C ATOM 527 C ARG A 42 8.276 5.377 -1.931 1.00 35.55 C ATOM 528 O ARG A 42 8.553 6.543 -2.203 1.00 63.52 O ATOM 529 CB ARG A 42 8.924 4.681 -4.246 1.00 41.43 C ATOM 530 CG ARG A 42 10.125 5.575 -4.503 1.00 64.42 C ATOM 531 CD ARG A 42 11.197 4.851 -5.302 1.00 23.42 C ATOM 532 NE ARG A 42 12.427 5.633 -5.403 1.00 3.43 N ATOM 533 CZ ARG A 42 12.543 6.729 -6.143 1.00 62.14 C ATOM 534 NH1 ARG A 42 11.508 7.171 -6.845 1.00 25.33 N ATOM 535 NH2 ARG A 42 13.695 7.387 -6.183 1.00 31.33 N ATOM 0 H ARG A 42 7.007 3.262 -2.282 1.00 12.31 H new ATOM 0 HA ARG A 42 9.782 3.939 -2.420 1.00 54.21 H new ATOM 0 HB2 ARG A 42 8.992 3.802 -4.887 1.00 41.43 H new ATOM 0 HB3 ARG A 42 8.017 5.214 -4.532 1.00 41.43 H new ATOM 0 HG2 ARG A 42 9.807 6.467 -5.043 1.00 64.42 H new ATOM 0 HG3 ARG A 42 10.541 5.909 -3.553 1.00 64.42 H new ATOM 0 HD2 ARG A 42 11.415 3.892 -4.831 1.00 23.42 H new ATOM 0 HD3 ARG A 42 10.821 4.637 -6.302 1.00 23.42 H new ATOM 0 HE ARG A 42 13.242 5.319 -4.876 1.00 3.43 H new ATOM 0 HH11 ARG A 42 10.621 6.669 -6.817 1.00 25.33 H new ATOM 0 HH12 ARG A 42 11.599 8.013 -7.413 1.00 25.33 H new ATOM 0 HH21 ARG A 42 14.493 7.051 -5.645 1.00 31.33 H new ATOM 0 HH22 ARG A 42 13.782 8.229 -6.752 1.00 31.33 H new ATOM 549 N GLY A 43 7.519 5.036 -0.893 1.00 55.23 N ATOM 550 CA GLY A 43 6.970 6.049 -0.011 1.00 0.12 C ATOM 551 C GLY A 43 8.037 6.728 0.825 1.00 3.51 C ATOM 552 O GLY A 43 9.218 6.396 0.728 1.00 21.30 O ATOM 0 H GLY A 43 7.276 4.076 -0.647 1.00 55.23 H new ATOM 0 HA2 GLY A 43 6.446 6.798 -0.605 1.00 0.12 H new ATOM 0 HA3 GLY A 43 6.232 5.592 0.648 1.00 0.12 H new ATOM 556 N CYS A 44 7.621 7.684 1.650 1.00 73.44 N ATOM 557 CA CYS A 44 8.548 8.414 2.505 1.00 63.41 C ATOM 558 C CYS A 44 8.601 7.799 3.900 1.00 53.33 C ATOM 559 O CYS A 44 8.229 8.438 4.885 1.00 52.10 O ATOM 560 CB CYS A 44 8.137 9.885 2.600 1.00 60.50 C ATOM 561 SG CYS A 44 7.713 10.643 0.999 1.00 74.42 S ATOM 0 H CYS A 44 6.647 7.971 1.744 1.00 73.44 H new ATOM 0 HA CYS A 44 9.541 8.349 2.060 1.00 63.41 H new ATOM 0 HB2 CYS A 44 7.280 9.969 3.268 1.00 60.50 H new ATOM 0 HB3 CYS A 44 8.951 10.450 3.053 1.00 60.50 H new TER 566 CYS A 44