USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=5 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.435 X(o=-0.43,f=-0.19) USER MOD Single : A 7 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.22) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.123 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -45:sc= 0.241 USER MOD Single : A 38 GLN : amide:sc= -0.0925 X(o=-0.093,f=-0.12) USER MOD Single : A 39 SER OG : rot 180:sc= -0.457 USER MOD Single : A 40 GLN : amide:sc= -0.65 K(o=-0.65,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.749 6.246 7.033 1.00 3.42 N ATOM 2 CA ALA A 1 -4.877 4.850 6.633 1.00 23.35 C ATOM 3 C ALA A 1 -5.822 4.702 5.447 1.00 13.30 C ATOM 4 O ALA A 1 -6.971 5.138 5.500 1.00 52.31 O ATOM 5 CB ALA A 1 -5.360 4.007 7.804 1.00 1.50 C ATOM 0 H1 ALA A 1 -4.100 6.317 7.842 1.00 3.42 H new ATOM 0 H2 ALA A 1 -4.374 6.802 6.238 1.00 3.42 H new ATOM 0 H3 ALA A 1 -5.682 6.616 7.304 1.00 3.42 H new ATOM 0 HA ALA A 1 -3.893 4.495 6.326 1.00 23.35 H new ATOM 0 HB1 ALA A 1 -5.451 2.967 7.491 1.00 1.50 H new ATOM 0 HB2 ALA A 1 -4.644 4.078 8.623 1.00 1.50 H new ATOM 0 HB3 ALA A 1 -6.331 4.371 8.138 1.00 1.50 H new ATOM 11 N GLN A 2 -5.331 4.085 4.377 1.00 23.42 N ATOM 12 CA GLN A 2 -6.133 3.882 3.177 1.00 14.25 C ATOM 13 C GLN A 2 -5.933 2.476 2.620 1.00 31.53 C ATOM 14 O GLN A 2 -4.849 1.903 2.730 1.00 54.01 O ATOM 15 CB GLN A 2 -5.771 4.920 2.114 1.00 22.02 C ATOM 16 CG GLN A 2 -4.274 5.102 1.926 1.00 41.32 C ATOM 17 CD GLN A 2 -3.770 6.415 2.495 1.00 74.30 C ATOM 18 OE1 GLN A 2 -3.724 7.429 1.798 1.00 12.03 O ATOM 19 NE2 GLN A 2 -3.388 6.401 3.766 1.00 63.44 N ATOM 0 H GLN A 2 -4.382 3.717 4.317 1.00 23.42 H new ATOM 0 HA GLN A 2 -7.182 4.000 3.448 1.00 14.25 H new ATOM 0 HB2 GLN A 2 -6.215 4.624 1.163 1.00 22.02 H new ATOM 0 HB3 GLN A 2 -6.213 5.878 2.388 1.00 22.02 H new ATOM 0 HG2 GLN A 2 -3.748 4.277 2.406 1.00 41.32 H new ATOM 0 HG3 GLN A 2 -4.037 5.056 0.863 1.00 41.32 H new ATOM 0 HE21 GLN A 2 -3.444 5.537 4.306 1.00 63.44 H new ATOM 0 HE22 GLN A 2 -3.039 7.254 4.203 1.00 63.44 H new ATOM 28 N ARG A 3 -6.985 1.926 2.022 1.00 3.52 N ATOM 29 CA ARG A 3 -6.925 0.586 1.450 1.00 63.53 C ATOM 30 C ARG A 3 -6.661 0.648 -0.052 1.00 65.34 C ATOM 31 O ARG A 3 -7.143 1.548 -0.741 1.00 51.24 O ATOM 32 CB ARG A 3 -8.230 -0.165 1.718 1.00 52.25 C ATOM 33 CG ARG A 3 -8.571 -0.283 3.195 1.00 75.01 C ATOM 34 CD ARG A 3 -9.190 -1.635 3.516 1.00 4.45 C ATOM 35 NE ARG A 3 -8.177 -2.638 3.836 1.00 21.12 N ATOM 36 CZ ARG A 3 -8.434 -3.753 4.510 1.00 32.30 C ATOM 37 NH1 ARG A 3 -9.665 -4.007 4.932 1.00 5.44 N ATOM 38 NH2 ARG A 3 -7.459 -4.617 4.761 1.00 50.42 N ATOM 0 H ARG A 3 -7.889 2.388 1.921 1.00 3.52 H new ATOM 0 HA ARG A 3 -6.102 0.052 1.925 1.00 63.53 H new ATOM 0 HB2 ARG A 3 -9.045 0.345 1.205 1.00 52.25 H new ATOM 0 HB3 ARG A 3 -8.159 -1.164 1.289 1.00 52.25 H new ATOM 0 HG2 ARG A 3 -7.669 -0.144 3.790 1.00 75.01 H new ATOM 0 HG3 ARG A 3 -9.263 0.511 3.475 1.00 75.01 H new ATOM 0 HD2 ARG A 3 -9.875 -1.530 4.358 1.00 4.45 H new ATOM 0 HD3 ARG A 3 -9.781 -1.975 2.665 1.00 4.45 H new ATOM 0 HE ARG A 3 -7.220 -2.473 3.525 1.00 21.12 H new ATOM 0 HH11 ARG A 3 -10.417 -3.345 4.739 1.00 5.44 H new ATOM 0 HH12 ARG A 3 -9.860 -4.864 5.449 1.00 5.44 H new ATOM 0 HH21 ARG A 3 -6.511 -4.425 4.436 1.00 50.42 H new ATOM 0 HH22 ARG A 3 -7.657 -5.473 5.279 1.00 50.42 H new ATOM 52 N CYS A 4 -5.892 -0.312 -0.553 1.00 44.24 N ATOM 53 CA CYS A 4 -5.562 -0.367 -1.972 1.00 72.03 C ATOM 54 C CYS A 4 -5.564 -1.808 -2.475 1.00 61.32 C ATOM 55 O CYS A 4 -5.928 -2.730 -1.747 1.00 10.11 O ATOM 56 CB CYS A 4 -4.195 0.271 -2.224 1.00 63.13 C ATOM 57 SG CYS A 4 -2.902 -0.254 -1.053 1.00 32.15 S ATOM 0 H CYS A 4 -5.485 -1.064 0.003 1.00 44.24 H new ATOM 0 HA CYS A 4 -6.322 0.191 -2.519 1.00 72.03 H new ATOM 0 HB2 CYS A 4 -3.874 0.028 -3.237 1.00 63.13 H new ATOM 0 HB3 CYS A 4 -4.297 1.355 -2.174 1.00 63.13 H new ATOM 62 N GLY A 5 -5.155 -1.992 -3.727 1.00 1.23 N ATOM 63 CA GLY A 5 -5.117 -3.322 -4.307 1.00 50.10 C ATOM 64 C GLY A 5 -6.490 -3.958 -4.386 1.00 14.22 C ATOM 65 O GLY A 5 -7.495 -3.266 -4.539 1.00 50.43 O ATOM 0 H GLY A 5 -4.849 -1.244 -4.350 1.00 1.23 H new ATOM 0 HA2 GLY A 5 -4.687 -3.267 -5.307 1.00 50.10 H new ATOM 0 HA3 GLY A 5 -4.460 -3.956 -3.712 1.00 50.10 H new ATOM 69 N ASP A 6 -6.533 -5.282 -4.284 1.00 12.15 N ATOM 70 CA ASP A 6 -7.793 -6.014 -4.346 1.00 11.23 C ATOM 71 C ASP A 6 -8.745 -5.551 -3.247 1.00 21.30 C ATOM 72 O ASP A 6 -9.957 -5.740 -3.343 1.00 4.31 O ATOM 73 CB ASP A 6 -7.541 -7.518 -4.221 1.00 42.55 C ATOM 74 CG ASP A 6 -8.664 -8.343 -4.816 1.00 20.23 C ATOM 75 OD1 ASP A 6 -8.415 -9.516 -5.170 1.00 42.44 O ATOM 76 OD2 ASP A 6 -9.791 -7.819 -4.928 1.00 14.35 O ATOM 0 H ASP A 6 -5.709 -5.871 -4.158 1.00 12.15 H new ATOM 0 HA ASP A 6 -8.256 -5.811 -5.312 1.00 11.23 H new ATOM 0 HB2 ASP A 6 -6.605 -7.770 -4.720 1.00 42.55 H new ATOM 0 HB3 ASP A 6 -7.421 -7.777 -3.169 1.00 42.55 H new ATOM 82 N GLN A 7 -8.186 -4.945 -2.204 1.00 4.22 N ATOM 83 CA GLN A 7 -8.985 -4.458 -1.086 1.00 23.21 C ATOM 84 C GLN A 7 -9.615 -3.108 -1.416 1.00 50.11 C ATOM 85 O GLN A 7 -10.339 -2.535 -0.601 1.00 33.54 O ATOM 86 CB GLN A 7 -8.122 -4.338 0.171 1.00 73.23 C ATOM 87 CG GLN A 7 -7.678 -5.678 0.734 1.00 44.23 C ATOM 88 CD GLN A 7 -8.844 -6.558 1.136 1.00 54.34 C ATOM 89 OE1 GLN A 7 -9.385 -6.429 2.235 1.00 24.14 O ATOM 90 NE2 GLN A 7 -9.241 -7.460 0.245 1.00 50.44 N ATOM 0 H GLN A 7 -7.184 -4.780 -2.110 1.00 4.22 H new ATOM 0 HA GLN A 7 -9.784 -5.176 -0.902 1.00 23.21 H new ATOM 0 HB2 GLN A 7 -7.240 -3.740 -0.059 1.00 73.23 H new ATOM 0 HB3 GLN A 7 -8.682 -3.799 0.936 1.00 73.23 H new ATOM 0 HG2 GLN A 7 -7.075 -6.198 -0.010 1.00 44.23 H new ATOM 0 HG3 GLN A 7 -7.039 -5.510 1.601 1.00 44.23 H new ATOM 0 HE21 GLN A 7 -8.764 -7.533 -0.654 1.00 50.44 H new ATOM 0 HE22 GLN A 7 -10.022 -8.079 0.460 1.00 50.44 H new ATOM 99 N ALA A 8 -9.334 -2.607 -2.613 1.00 54.05 N ATOM 100 CA ALA A 8 -9.876 -1.325 -3.051 1.00 25.11 C ATOM 101 C ALA A 8 -10.288 -1.376 -4.518 1.00 54.42 C ATOM 102 O ALA A 8 -10.156 -0.390 -5.244 1.00 54.12 O ATOM 103 CB ALA A 8 -8.856 -0.218 -2.826 1.00 11.41 C ATOM 0 H ALA A 8 -8.735 -3.068 -3.298 1.00 54.05 H new ATOM 0 HA ALA A 8 -10.765 -1.112 -2.458 1.00 25.11 H new ATOM 0 HB1 ALA A 8 -9.273 0.733 -3.157 1.00 11.41 H new ATOM 0 HB2 ALA A 8 -8.612 -0.158 -1.765 1.00 11.41 H new ATOM 0 HB3 ALA A 8 -7.952 -0.435 -3.394 1.00 11.41 H new ATOM 109 N ARG A 9 -10.788 -2.530 -4.948 1.00 41.25 N ATOM 110 CA ARG A 9 -11.218 -2.709 -6.329 1.00 55.31 C ATOM 111 C ARG A 9 -10.070 -2.436 -7.296 1.00 34.41 C ATOM 112 O ARG A 9 -10.287 -1.996 -8.424 1.00 62.43 O ATOM 113 CB ARG A 9 -12.394 -1.782 -6.643 1.00 15.14 C ATOM 114 CG ARG A 9 -13.195 -2.207 -7.864 1.00 41.21 C ATOM 115 CD ARG A 9 -14.018 -1.054 -8.417 1.00 75.11 C ATOM 116 NE ARG A 9 -15.378 -1.467 -8.755 1.00 50.32 N ATOM 117 CZ ARG A 9 -16.256 -0.677 -9.363 1.00 40.24 C ATOM 118 NH1 ARG A 9 -15.919 0.561 -9.699 1.00 32.44 N ATOM 119 NH2 ARG A 9 -17.476 -1.124 -9.636 1.00 63.34 N ATOM 0 H ARG A 9 -10.905 -3.355 -4.360 1.00 41.25 H new ATOM 0 HA ARG A 9 -11.536 -3.744 -6.453 1.00 55.31 H new ATOM 0 HB2 ARG A 9 -13.057 -1.745 -5.779 1.00 15.14 H new ATOM 0 HB3 ARG A 9 -12.017 -0.771 -6.800 1.00 15.14 H new ATOM 0 HG2 ARG A 9 -12.518 -2.575 -8.635 1.00 41.21 H new ATOM 0 HG3 ARG A 9 -13.855 -3.033 -7.599 1.00 41.21 H new ATOM 0 HD2 ARG A 9 -14.055 -0.250 -7.682 1.00 75.11 H new ATOM 0 HD3 ARG A 9 -13.529 -0.653 -9.305 1.00 75.11 H new ATOM 0 HE ARG A 9 -15.669 -2.414 -8.511 1.00 50.32 H new ATOM 0 HH11 ARG A 9 -14.983 0.909 -9.491 1.00 32.44 H new ATOM 0 HH12 ARG A 9 -16.596 1.165 -10.166 1.00 32.44 H new ATOM 0 HH21 ARG A 9 -17.740 -2.075 -9.379 1.00 63.34 H new ATOM 0 HH22 ARG A 9 -18.149 -0.516 -10.103 1.00 63.34 H new ATOM 133 N GLY A 10 -8.848 -2.701 -6.846 1.00 2.23 N ATOM 134 CA GLY A 10 -7.683 -2.478 -7.682 1.00 74.13 C ATOM 135 C GLY A 10 -7.261 -1.022 -7.711 1.00 22.32 C ATOM 136 O GLY A 10 -6.645 -0.567 -8.674 1.00 24.31 O ATOM 0 H GLY A 10 -8.644 -3.067 -5.916 1.00 2.23 H new ATOM 0 HA2 GLY A 10 -6.855 -3.086 -7.316 1.00 74.13 H new ATOM 0 HA3 GLY A 10 -7.899 -2.811 -8.697 1.00 74.13 H new ATOM 140 N ALA A 11 -7.594 -0.290 -6.654 1.00 44.42 N ATOM 141 CA ALA A 11 -7.245 1.123 -6.561 1.00 0.23 C ATOM 142 C ALA A 11 -5.781 1.301 -6.174 1.00 24.02 C ATOM 143 O ALA A 11 -5.255 0.569 -5.335 1.00 42.11 O ATOM 144 CB ALA A 11 -8.148 1.825 -5.558 1.00 50.34 C ATOM 0 H ALA A 11 -8.105 -0.652 -5.849 1.00 44.42 H new ATOM 0 HA ALA A 11 -7.392 1.574 -7.542 1.00 0.23 H new ATOM 0 HB1 ALA A 11 -7.876 2.879 -5.499 1.00 50.34 H new ATOM 0 HB2 ALA A 11 -9.186 1.735 -5.878 1.00 50.34 H new ATOM 0 HB3 ALA A 11 -8.030 1.364 -4.577 1.00 50.34 H new ATOM 150 N LYS A 12 -5.126 2.280 -6.789 1.00 34.35 N ATOM 151 CA LYS A 12 -3.722 2.556 -6.509 1.00 42.24 C ATOM 152 C LYS A 12 -3.580 3.735 -5.551 1.00 1.24 C ATOM 153 O LYS A 12 -4.488 4.556 -5.423 1.00 41.15 O ATOM 154 CB LYS A 12 -2.968 2.849 -7.809 1.00 54.41 C ATOM 155 CG LYS A 12 -2.735 1.618 -8.667 1.00 55.34 C ATOM 156 CD LYS A 12 -2.122 1.982 -10.009 1.00 13.20 C ATOM 157 CE LYS A 12 -1.606 0.750 -10.738 1.00 55.45 C ATOM 158 NZ LYS A 12 -2.648 0.149 -11.616 1.00 13.41 N ATOM 0 H LYS A 12 -5.546 2.896 -7.485 1.00 34.35 H new ATOM 0 HA LYS A 12 -3.292 1.672 -6.038 1.00 42.24 H new ATOM 0 HB2 LYS A 12 -3.529 3.584 -8.387 1.00 54.41 H new ATOM 0 HB3 LYS A 12 -2.006 3.301 -7.567 1.00 54.41 H new ATOM 0 HG2 LYS A 12 -2.077 0.926 -8.141 1.00 55.34 H new ATOM 0 HG3 LYS A 12 -3.681 1.100 -8.826 1.00 55.34 H new ATOM 0 HD2 LYS A 12 -2.866 2.486 -10.626 1.00 13.20 H new ATOM 0 HD3 LYS A 12 -1.304 2.686 -9.858 1.00 13.20 H new ATOM 0 HE2 LYS A 12 -0.737 1.020 -11.338 1.00 55.45 H new ATOM 0 HE3 LYS A 12 -1.273 0.010 -10.010 1.00 55.45 H new ATOM 0 HZ1 LYS A 12 -2.258 -0.688 -12.095 1.00 13.41 H new ATOM 0 HZ2 LYS A 12 -3.467 -0.132 -11.040 1.00 13.41 H new ATOM 0 HZ3 LYS A 12 -2.948 0.847 -12.327 1.00 13.41 H new ATOM 172 N CYS A 13 -2.436 3.811 -4.881 1.00 64.42 N ATOM 173 CA CYS A 13 -2.174 4.890 -3.934 1.00 31.32 C ATOM 174 C CYS A 13 -1.186 5.896 -4.517 1.00 44.23 C ATOM 175 O CYS A 13 -0.423 5.595 -5.436 1.00 43.31 O ATOM 176 CB CYS A 13 -1.628 4.323 -2.622 1.00 60.01 C ATOM 177 SG CYS A 13 -2.909 3.659 -1.510 1.00 25.43 S ATOM 0 H CYS A 13 -1.675 3.139 -4.975 1.00 64.42 H new ATOM 0 HA CYS A 13 -3.115 5.404 -3.736 1.00 31.32 H new ATOM 0 HB2 CYS A 13 -0.914 3.532 -2.850 1.00 60.01 H new ATOM 0 HB3 CYS A 13 -1.079 5.107 -2.100 1.00 60.01 H new ATOM 182 N PRO A 14 -1.198 7.121 -3.970 1.00 62.03 N ATOM 183 CA PRO A 14 -0.309 8.197 -4.418 1.00 60.35 C ATOM 184 C PRO A 14 1.147 7.939 -4.046 1.00 75.42 C ATOM 185 O PRO A 14 1.482 6.883 -3.511 1.00 72.13 O ATOM 186 CB PRO A 14 -0.841 9.428 -3.679 1.00 3.13 C ATOM 187 CG PRO A 14 -1.510 8.880 -2.466 1.00 24.15 C ATOM 188 CD PRO A 14 -2.080 7.550 -2.872 1.00 15.34 C ATOM 0 HA PRO A 14 -0.310 8.301 -5.503 1.00 60.35 H new ATOM 0 HB2 PRO A 14 -0.033 10.110 -3.412 1.00 3.13 H new ATOM 0 HB3 PRO A 14 -1.541 9.990 -4.298 1.00 3.13 H new ATOM 0 HG2 PRO A 14 -0.800 8.766 -1.647 1.00 24.15 H new ATOM 0 HG3 PRO A 14 -2.295 9.551 -2.117 1.00 24.15 H new ATOM 0 HD2 PRO A 14 -2.068 6.839 -2.046 1.00 15.34 H new ATOM 0 HD3 PRO A 14 -3.115 7.640 -3.200 1.00 15.34 H new ATOM 196 N ASN A 15 2.007 8.910 -4.334 1.00 64.14 N ATOM 197 CA ASN A 15 3.428 8.787 -4.029 1.00 43.54 C ATOM 198 C ASN A 15 3.695 9.076 -2.555 1.00 44.02 C ATOM 199 O ASN A 15 2.806 9.518 -1.826 1.00 23.12 O ATOM 200 CB ASN A 15 4.243 9.743 -4.904 1.00 1.44 C ATOM 201 CG ASN A 15 4.132 9.413 -6.379 1.00 72.03 C ATOM 202 OD1 ASN A 15 3.486 10.134 -7.141 1.00 24.03 O ATOM 203 ND2 ASN A 15 4.761 8.319 -6.790 1.00 21.05 N ATOM 0 H ASN A 15 1.745 9.790 -4.778 1.00 64.14 H new ATOM 0 HA ASN A 15 3.733 7.762 -4.241 1.00 43.54 H new ATOM 0 HB2 ASN A 15 3.902 10.765 -4.736 1.00 1.44 H new ATOM 0 HB3 ASN A 15 5.290 9.703 -4.603 1.00 1.44 H new ATOM 0 HD21 ASN A 15 4.721 8.046 -7.772 1.00 21.05 H new ATOM 0 HD22 ASN A 15 5.285 7.751 -6.124 1.00 21.05 H new ATOM 210 N CYS A 16 4.926 8.825 -2.122 1.00 24.41 N ATOM 211 CA CYS A 16 5.313 9.058 -0.736 1.00 53.54 C ATOM 212 C CYS A 16 4.563 8.116 0.203 1.00 61.53 C ATOM 213 O CYS A 16 4.572 8.300 1.421 1.00 33.41 O ATOM 214 CB CYS A 16 5.036 10.511 -0.345 1.00 63.44 C ATOM 215 SG CYS A 16 5.930 11.064 1.144 1.00 32.24 S ATOM 0 H CYS A 16 5.673 8.460 -2.712 1.00 24.41 H new ATOM 0 HA CYS A 16 6.381 8.861 -0.645 1.00 53.54 H new ATOM 0 HB2 CYS A 16 5.306 11.158 -1.179 1.00 63.44 H new ATOM 0 HB3 CYS A 16 3.966 10.634 -0.180 1.00 63.44 H new ATOM 220 N LEU A 17 3.917 7.109 -0.372 1.00 13.22 N ATOM 221 CA LEU A 17 3.162 6.137 0.413 1.00 73.52 C ATOM 222 C LEU A 17 3.482 4.713 -0.032 1.00 3.45 C ATOM 223 O LEU A 17 3.976 4.492 -1.138 1.00 0.21 O ATOM 224 CB LEU A 17 1.661 6.399 0.280 1.00 64.44 C ATOM 225 CG LEU A 17 0.778 5.816 1.384 1.00 33.40 C ATOM 226 CD1 LEU A 17 1.018 6.541 2.698 1.00 55.42 C ATOM 227 CD2 LEU A 17 -0.689 5.894 0.989 1.00 54.01 C ATOM 0 H LEU A 17 3.900 6.943 -1.378 1.00 13.22 H new ATOM 0 HA LEU A 17 3.452 6.247 1.458 1.00 73.52 H new ATOM 0 HB2 LEU A 17 1.502 7.477 0.246 1.00 64.44 H new ATOM 0 HB3 LEU A 17 1.326 5.997 -0.676 1.00 64.44 H new ATOM 0 HG LEU A 17 1.042 4.767 1.519 1.00 33.40 H new ATOM 0 HD11 LEU A 17 0.381 6.112 3.472 1.00 55.42 H new ATOM 0 HD12 LEU A 17 2.063 6.433 2.988 1.00 55.42 H new ATOM 0 HD13 LEU A 17 0.782 7.598 2.578 1.00 55.42 H new ATOM 0 HD21 LEU A 17 -1.303 5.475 1.786 1.00 54.01 H new ATOM 0 HD22 LEU A 17 -0.967 6.935 0.826 1.00 54.01 H new ATOM 0 HD23 LEU A 17 -0.849 5.328 0.071 1.00 54.01 H new ATOM 239 N CYS A 18 3.194 3.750 0.836 1.00 10.24 N ATOM 240 CA CYS A 18 3.448 2.346 0.534 1.00 24.10 C ATOM 241 C CYS A 18 2.158 1.533 0.601 1.00 2.34 C ATOM 242 O CYS A 18 1.362 1.687 1.528 1.00 13.22 O ATOM 243 CB CYS A 18 4.478 1.771 1.509 1.00 61.20 C ATOM 244 SG CYS A 18 6.071 2.656 1.514 1.00 12.35 S ATOM 0 H CYS A 18 2.784 3.916 1.755 1.00 10.24 H new ATOM 0 HA CYS A 18 3.843 2.284 -0.480 1.00 24.10 H new ATOM 0 HB2 CYS A 18 4.060 1.791 2.516 1.00 61.20 H new ATOM 0 HB3 CYS A 18 4.656 0.725 1.258 1.00 61.20 H new ATOM 249 N CYS A 19 1.960 0.666 -0.386 1.00 55.23 N ATOM 250 CA CYS A 19 0.768 -0.172 -0.441 1.00 42.25 C ATOM 251 C CYS A 19 1.082 -1.594 0.013 1.00 4.34 C ATOM 252 O CYS A 19 1.761 -2.345 -0.687 1.00 1.31 O ATOM 253 CB CYS A 19 0.197 -0.191 -1.860 1.00 20.34 C ATOM 254 SG CYS A 19 -1.388 -1.076 -2.011 1.00 34.21 S ATOM 0 H CYS A 19 2.610 0.525 -1.159 1.00 55.23 H new ATOM 0 HA CYS A 19 0.025 0.251 0.236 1.00 42.25 H new ATOM 0 HB2 CYS A 19 0.061 0.836 -2.200 1.00 20.34 H new ATOM 0 HB3 CYS A 19 0.924 -0.654 -2.527 1.00 20.34 H new ATOM 259 N GLY A 20 0.582 -1.958 1.190 1.00 1.44 N ATOM 260 CA GLY A 20 0.820 -3.290 1.718 1.00 40.03 C ATOM 261 C GLY A 20 0.154 -4.369 0.888 1.00 0.25 C ATOM 262 O GLY A 20 -0.989 -4.214 0.454 1.00 22.14 O ATOM 0 H GLY A 20 0.017 -1.355 1.787 1.00 1.44 H new ATOM 0 HA2 GLY A 20 1.893 -3.476 1.757 1.00 40.03 H new ATOM 0 HA3 GLY A 20 0.450 -3.343 2.742 1.00 40.03 H new ATOM 266 N LYS A 21 0.869 -5.466 0.664 1.00 12.11 N ATOM 267 CA LYS A 21 0.342 -6.577 -0.120 1.00 51.52 C ATOM 268 C LYS A 21 -1.087 -6.910 0.300 1.00 43.30 C ATOM 269 O LYS A 21 -1.892 -7.368 -0.510 1.00 65.13 O ATOM 270 CB LYS A 21 1.233 -7.811 0.042 1.00 70.24 C ATOM 271 CG LYS A 21 0.748 -9.018 -0.742 1.00 41.23 C ATOM 272 CD LYS A 21 1.827 -10.082 -0.851 1.00 3.45 C ATOM 273 CE LYS A 21 1.442 -11.168 -1.843 1.00 54.10 C ATOM 274 NZ LYS A 21 2.526 -12.175 -2.013 1.00 73.32 N ATOM 0 H LYS A 21 1.816 -5.610 1.015 1.00 12.11 H new ATOM 0 HA LYS A 21 0.334 -6.277 -1.168 1.00 51.52 H new ATOM 0 HB2 LYS A 21 2.245 -7.563 -0.278 1.00 70.24 H new ATOM 0 HB3 LYS A 21 1.288 -8.073 1.099 1.00 70.24 H new ATOM 0 HG2 LYS A 21 -0.132 -9.439 -0.256 1.00 41.23 H new ATOM 0 HG3 LYS A 21 0.442 -8.706 -1.740 1.00 41.23 H new ATOM 0 HD2 LYS A 21 2.764 -9.620 -1.161 1.00 3.45 H new ATOM 0 HD3 LYS A 21 2.000 -10.528 0.129 1.00 3.45 H new ATOM 0 HE2 LYS A 21 0.534 -11.666 -1.502 1.00 54.10 H new ATOM 0 HE3 LYS A 21 1.214 -10.714 -2.807 1.00 54.10 H new ATOM 0 HZ1 LYS A 21 2.224 -12.898 -2.697 1.00 73.32 H new ATOM 0 HZ2 LYS A 21 3.385 -11.705 -2.363 1.00 73.32 H new ATOM 0 HZ3 LYS A 21 2.727 -12.627 -1.098 1.00 73.32 H new ATOM 288 N TYR A 22 -1.394 -6.676 1.571 1.00 42.53 N ATOM 289 CA TYR A 22 -2.725 -6.952 2.100 1.00 62.34 C ATOM 290 C TYR A 22 -3.678 -5.797 1.806 1.00 34.42 C ATOM 291 O TYR A 22 -4.524 -5.451 2.628 1.00 30.22 O ATOM 292 CB TYR A 22 -2.657 -7.201 3.607 1.00 65.11 C ATOM 293 CG TYR A 22 -2.162 -8.582 3.971 1.00 10.33 C ATOM 294 CD1 TYR A 22 -2.756 -9.717 3.434 1.00 13.45 C ATOM 295 CD2 TYR A 22 -1.103 -8.752 4.854 1.00 12.02 C ATOM 296 CE1 TYR A 22 -2.308 -10.982 3.765 1.00 54.33 C ATOM 297 CE2 TYR A 22 -0.648 -10.012 5.189 1.00 21.40 C ATOM 298 CZ TYR A 22 -1.253 -11.124 4.642 1.00 14.32 C ATOM 299 OH TYR A 22 -0.803 -12.381 4.974 1.00 72.11 O ATOM 0 H TYR A 22 -0.739 -6.296 2.254 1.00 42.53 H new ATOM 0 HA TYR A 22 -3.105 -7.847 1.608 1.00 62.34 H new ATOM 0 HB2 TYR A 22 -2.001 -6.458 4.060 1.00 65.11 H new ATOM 0 HB3 TYR A 22 -3.648 -7.055 4.036 1.00 65.11 H new ATOM 0 HD1 TYR A 22 -3.582 -9.609 2.746 1.00 13.45 H new ATOM 0 HD2 TYR A 22 -0.627 -7.884 5.286 1.00 12.02 H new ATOM 0 HE1 TYR A 22 -2.781 -11.854 3.339 1.00 54.33 H new ATOM 0 HE2 TYR A 22 0.178 -10.126 5.876 1.00 21.40 H new ATOM 0 HH TYR A 22 -0.054 -12.305 5.601 1.00 72.11 H new ATOM 309 N GLY A 23 -3.534 -5.206 0.623 1.00 11.03 N ATOM 310 CA GLY A 23 -4.387 -4.097 0.240 1.00 34.23 C ATOM 311 C GLY A 23 -4.513 -3.056 1.334 1.00 54.44 C ATOM 312 O GLY A 23 -5.607 -2.560 1.607 1.00 51.01 O ATOM 0 H GLY A 23 -2.842 -5.476 -0.076 1.00 11.03 H new ATOM 0 HA2 GLY A 23 -3.986 -3.628 -0.659 1.00 34.23 H new ATOM 0 HA3 GLY A 23 -5.378 -4.475 -0.013 1.00 34.23 H new ATOM 316 N PHE A 24 -3.392 -2.725 1.965 1.00 61.24 N ATOM 317 CA PHE A 24 -3.381 -1.737 3.038 1.00 13.41 C ATOM 318 C PHE A 24 -2.285 -0.700 2.813 1.00 21.43 C ATOM 319 O PHE A 24 -1.101 -0.979 3.009 1.00 11.40 O ATOM 320 CB PHE A 24 -3.179 -2.425 4.390 1.00 30.54 C ATOM 321 CG PHE A 24 -3.399 -1.515 5.565 1.00 35.01 C ATOM 322 CD1 PHE A 24 -4.667 -1.348 6.099 1.00 70.50 C ATOM 323 CD2 PHE A 24 -2.340 -0.828 6.135 1.00 71.44 C ATOM 324 CE1 PHE A 24 -4.874 -0.512 7.180 1.00 73.22 C ATOM 325 CE2 PHE A 24 -2.542 0.009 7.216 1.00 21.44 C ATOM 326 CZ PHE A 24 -3.810 0.168 7.738 1.00 52.32 C ATOM 0 H PHE A 24 -2.479 -3.126 1.752 1.00 61.24 H new ATOM 0 HA PHE A 24 -4.344 -1.226 3.038 1.00 13.41 H new ATOM 0 HB2 PHE A 24 -3.862 -3.271 4.463 1.00 30.54 H new ATOM 0 HB3 PHE A 24 -2.167 -2.827 4.436 1.00 30.54 H new ATOM 0 HD1 PHE A 24 -5.503 -1.877 5.666 1.00 70.50 H new ATOM 0 HD2 PHE A 24 -1.346 -0.948 5.730 1.00 71.44 H new ATOM 0 HE1 PHE A 24 -5.867 -0.391 7.588 1.00 73.22 H new ATOM 0 HE2 PHE A 24 -1.708 0.539 7.652 1.00 21.44 H new ATOM 0 HZ PHE A 24 -3.969 0.823 8.582 1.00 52.32 H new ATOM 336 N CYS A 25 -2.687 0.496 2.399 1.00 23.20 N ATOM 337 CA CYS A 25 -1.741 1.576 2.145 1.00 65.23 C ATOM 338 C CYS A 25 -1.469 2.372 3.419 1.00 2.24 C ATOM 339 O CYS A 25 -2.390 2.893 4.046 1.00 61.31 O ATOM 340 CB CYS A 25 -2.277 2.506 1.055 1.00 71.21 C ATOM 341 SG CYS A 25 -2.021 1.889 -0.640 1.00 42.44 S ATOM 0 H CYS A 25 -3.663 0.742 2.232 1.00 23.20 H new ATOM 0 HA CYS A 25 -0.804 1.133 1.807 1.00 65.23 H new ATOM 0 HB2 CYS A 25 -3.344 2.661 1.217 1.00 71.21 H new ATOM 0 HB3 CYS A 25 -1.795 3.479 1.153 1.00 71.21 H new ATOM 346 N GLY A 26 -0.197 2.459 3.795 1.00 1.01 N ATOM 347 CA GLY A 26 0.175 3.192 4.991 1.00 40.22 C ATOM 348 C GLY A 26 1.544 3.833 4.877 1.00 4.31 C ATOM 349 O GLY A 26 2.043 4.055 3.774 1.00 3.41 O ATOM 0 H GLY A 26 0.583 2.035 3.293 1.00 1.01 H new ATOM 0 HA2 GLY A 26 -0.569 3.964 5.186 1.00 40.22 H new ATOM 0 HA3 GLY A 26 0.164 2.516 5.846 1.00 40.22 H new ATOM 353 N SER A 27 2.152 4.133 6.020 1.00 4.43 N ATOM 354 CA SER A 27 3.469 4.758 6.044 1.00 23.33 C ATOM 355 C SER A 27 4.382 4.063 7.050 1.00 74.22 C ATOM 356 O SER A 27 4.015 3.048 7.641 1.00 61.30 O ATOM 357 CB SER A 27 3.347 6.243 6.391 1.00 14.22 C ATOM 358 OG SER A 27 4.555 6.931 6.118 1.00 75.04 O ATOM 0 H SER A 27 1.754 3.953 6.942 1.00 4.43 H new ATOM 0 HA SER A 27 3.908 4.659 5.051 1.00 23.33 H new ATOM 0 HB2 SER A 27 2.534 6.688 5.818 1.00 14.22 H new ATOM 0 HB3 SER A 27 3.092 6.354 7.445 1.00 14.22 H new ATOM 0 HG SER A 27 4.451 7.878 6.347 1.00 75.04 H new ATOM 364 N GLY A 28 5.576 4.618 7.239 1.00 1.31 N ATOM 365 CA GLY A 28 6.523 4.039 8.173 1.00 42.21 C ATOM 366 C GLY A 28 7.150 2.763 7.648 1.00 71.41 C ATOM 367 O GLY A 28 6.600 2.115 6.757 1.00 0.21 O ATOM 0 H GLY A 28 5.904 5.458 6.762 1.00 1.31 H new ATOM 0 HA2 GLY A 28 7.308 4.765 8.386 1.00 42.21 H new ATOM 0 HA3 GLY A 28 6.017 3.830 9.116 1.00 42.21 H new ATOM 371 N ASP A 29 8.304 2.403 8.198 1.00 11.15 N ATOM 372 CA ASP A 29 9.007 1.195 7.779 1.00 72.23 C ATOM 373 C ASP A 29 8.179 -0.049 8.083 1.00 54.11 C ATOM 374 O ASP A 29 8.430 -1.123 7.537 1.00 71.12 O ATOM 375 CB ASP A 29 10.365 1.102 8.475 1.00 4.21 C ATOM 376 CG ASP A 29 11.512 1.486 7.561 1.00 51.33 C ATOM 377 OD1 ASP A 29 11.360 2.460 6.795 1.00 73.04 O ATOM 378 OD2 ASP A 29 12.563 0.814 7.613 1.00 44.40 O ATOM 0 H ASP A 29 8.773 2.930 8.935 1.00 11.15 H new ATOM 0 HA ASP A 29 9.163 1.251 6.702 1.00 72.23 H new ATOM 0 HB2 ASP A 29 10.367 1.753 9.349 1.00 4.21 H new ATOM 0 HB3 ASP A 29 10.516 0.084 8.835 1.00 4.21 H new ATOM 384 N ALA A 30 7.191 0.103 8.959 1.00 43.25 N ATOM 385 CA ALA A 30 6.325 -1.007 9.336 1.00 32.51 C ATOM 386 C ALA A 30 5.576 -1.554 8.126 1.00 74.10 C ATOM 387 O ALA A 30 5.283 -2.747 8.052 1.00 31.45 O ATOM 388 CB ALA A 30 5.345 -0.571 10.413 1.00 51.23 C ATOM 0 H ALA A 30 6.971 0.985 9.421 1.00 43.25 H new ATOM 0 HA ALA A 30 6.952 -1.805 9.734 1.00 32.51 H new ATOM 0 HB1 ALA A 30 4.705 -1.411 10.684 1.00 51.23 H new ATOM 0 HB2 ALA A 30 5.896 -0.236 11.292 1.00 51.23 H new ATOM 0 HB3 ALA A 30 4.730 0.247 10.036 1.00 51.23 H new ATOM 394 N TYR A 31 5.268 -0.674 7.179 1.00 24.14 N ATOM 395 CA TYR A 31 4.550 -1.069 5.973 1.00 61.15 C ATOM 396 C TYR A 31 5.388 -0.798 4.727 1.00 33.15 C ATOM 397 O TYR A 31 5.120 -1.342 3.654 1.00 44.44 O ATOM 398 CB TYR A 31 3.219 -0.319 5.879 1.00 60.11 C ATOM 399 CG TYR A 31 2.276 -0.615 7.022 1.00 42.35 C ATOM 400 CD1 TYR A 31 1.980 -1.922 7.385 1.00 14.43 C ATOM 401 CD2 TYR A 31 1.680 0.415 7.741 1.00 61.11 C ATOM 402 CE1 TYR A 31 1.118 -2.197 8.428 1.00 55.20 C ATOM 403 CE2 TYR A 31 0.817 0.150 8.787 1.00 2.35 C ATOM 404 CZ TYR A 31 0.539 -1.158 9.126 1.00 43.04 C ATOM 405 OH TYR A 31 -0.320 -1.427 10.167 1.00 41.20 O ATOM 0 H TYR A 31 5.504 0.317 7.224 1.00 24.14 H new ATOM 0 HA TYR A 31 4.354 -2.140 6.031 1.00 61.15 H new ATOM 0 HB2 TYR A 31 3.417 0.753 5.850 1.00 60.11 H new ATOM 0 HB3 TYR A 31 2.731 -0.579 4.940 1.00 60.11 H new ATOM 0 HD1 TYR A 31 2.432 -2.738 6.842 1.00 14.43 H new ATOM 0 HD2 TYR A 31 1.895 1.440 7.477 1.00 61.11 H new ATOM 0 HE1 TYR A 31 0.898 -3.220 8.696 1.00 55.20 H new ATOM 0 HE2 TYR A 31 0.363 0.962 9.336 1.00 2.35 H new ATOM 0 HH TYR A 31 -0.640 -0.585 10.553 1.00 41.20 H new ATOM 415 N CYS A 32 6.404 0.044 4.876 1.00 4.53 N ATOM 416 CA CYS A 32 7.284 0.386 3.766 1.00 71.24 C ATOM 417 C CYS A 32 8.462 -0.579 3.687 1.00 63.40 C ATOM 418 O CYS A 32 9.053 -0.769 2.624 1.00 53.11 O ATOM 419 CB CYS A 32 7.794 1.821 3.916 1.00 22.12 C ATOM 420 SG CYS A 32 6.608 3.093 3.372 1.00 23.40 S ATOM 0 H CYS A 32 6.639 0.503 5.756 1.00 4.53 H new ATOM 0 HA CYS A 32 6.710 0.306 2.843 1.00 71.24 H new ATOM 0 HB2 CYS A 32 8.046 1.998 4.962 1.00 22.12 H new ATOM 0 HB3 CYS A 32 8.715 1.930 3.343 1.00 22.12 H new ATOM 425 N GLY A 33 8.800 -1.187 4.820 1.00 43.24 N ATOM 426 CA GLY A 33 9.906 -2.124 4.858 1.00 24.33 C ATOM 427 C GLY A 33 9.711 -3.289 3.909 1.00 23.44 C ATOM 428 O GLY A 33 8.602 -3.536 3.437 1.00 1.45 O ATOM 0 H GLY A 33 8.327 -1.047 5.713 1.00 43.24 H new ATOM 0 HA2 GLY A 33 10.829 -1.603 4.604 1.00 24.33 H new ATOM 0 HA3 GLY A 33 10.023 -2.502 5.874 1.00 24.33 H new ATOM 432 N ALA A 34 10.794 -4.007 3.625 1.00 74.10 N ATOM 433 CA ALA A 34 10.737 -5.153 2.725 1.00 3.32 C ATOM 434 C ALA A 34 10.190 -6.385 3.439 1.00 24.42 C ATOM 435 O ALA A 34 10.835 -6.936 4.331 1.00 62.54 O ATOM 436 CB ALA A 34 12.115 -5.441 2.151 1.00 33.34 C ATOM 0 H ALA A 34 11.721 -3.815 4.005 1.00 74.10 H new ATOM 0 HA ALA A 34 10.059 -4.909 1.907 1.00 3.32 H new ATOM 0 HB1 ALA A 34 12.058 -6.299 1.481 1.00 33.34 H new ATOM 0 HB2 ALA A 34 12.468 -4.571 1.597 1.00 33.34 H new ATOM 0 HB3 ALA A 34 12.809 -5.660 2.963 1.00 33.34 H new ATOM 442 N GLY A 35 8.995 -6.812 3.042 1.00 23.21 N ATOM 443 CA GLY A 35 8.383 -7.976 3.655 1.00 13.23 C ATOM 444 C GLY A 35 6.873 -7.973 3.522 1.00 4.52 C ATOM 445 O GLY A 35 6.236 -9.025 3.578 1.00 33.24 O ATOM 0 H GLY A 35 8.440 -6.373 2.307 1.00 23.21 H new ATOM 0 HA2 GLY A 35 8.784 -8.879 3.194 1.00 13.23 H new ATOM 0 HA3 GLY A 35 8.652 -8.011 4.711 1.00 13.23 H new ATOM 449 N SER A 36 6.298 -6.788 3.348 1.00 53.45 N ATOM 450 CA SER A 36 4.851 -6.652 3.212 1.00 25.21 C ATOM 451 C SER A 36 4.501 -5.616 2.149 1.00 71.20 C ATOM 452 O SER A 36 3.350 -5.196 2.031 1.00 53.41 O ATOM 453 CB SER A 36 4.227 -6.257 4.552 1.00 60.31 C ATOM 454 OG SER A 36 2.828 -6.481 4.548 1.00 22.00 O ATOM 0 H SER A 36 6.811 -5.908 3.298 1.00 53.45 H new ATOM 0 HA SER A 36 4.447 -7.616 2.902 1.00 25.21 H new ATOM 0 HB2 SER A 36 4.688 -6.832 5.355 1.00 60.31 H new ATOM 0 HB3 SER A 36 4.430 -5.205 4.755 1.00 60.31 H new ATOM 0 HG SER A 36 2.445 -6.142 3.712 1.00 22.00 H new ATOM 460 N CYS A 37 5.502 -5.208 1.376 1.00 15.14 N ATOM 461 CA CYS A 37 5.301 -4.222 0.321 1.00 24.30 C ATOM 462 C CYS A 37 4.937 -4.899 -0.996 1.00 41.10 C ATOM 463 O CYS A 37 5.548 -5.894 -1.383 1.00 72.31 O ATOM 464 CB CYS A 37 6.564 -3.375 0.140 1.00 0.01 C ATOM 465 SG CYS A 37 6.301 -1.842 -0.808 1.00 62.02 S ATOM 0 H CYS A 37 6.461 -5.545 1.461 1.00 15.14 H new ATOM 0 HA CYS A 37 4.475 -3.575 0.616 1.00 24.30 H new ATOM 0 HB2 CYS A 37 6.961 -3.119 1.122 1.00 0.01 H new ATOM 0 HB3 CYS A 37 7.322 -3.975 -0.363 1.00 0.01 H new ATOM 470 N GLN A 38 3.937 -4.352 -1.680 1.00 41.51 N ATOM 471 CA GLN A 38 3.490 -4.904 -2.953 1.00 52.51 C ATOM 472 C GLN A 38 3.415 -3.818 -4.020 1.00 53.42 C ATOM 473 O GLN A 38 3.960 -3.969 -5.113 1.00 31.30 O ATOM 474 CB GLN A 38 2.124 -5.574 -2.791 1.00 71.25 C ATOM 475 CG GLN A 38 1.456 -5.918 -4.113 1.00 23.20 C ATOM 476 CD GLN A 38 0.095 -6.560 -3.928 1.00 34.23 C ATOM 477 OE1 GLN A 38 -0.075 -7.757 -4.161 1.00 14.21 O ATOM 478 NE2 GLN A 38 -0.883 -5.766 -3.508 1.00 34.32 N ATOM 0 H GLN A 38 3.421 -3.527 -1.374 1.00 41.51 H new ATOM 0 HA GLN A 38 4.217 -5.651 -3.272 1.00 52.51 H new ATOM 0 HB2 GLN A 38 2.243 -6.485 -2.205 1.00 71.25 H new ATOM 0 HB3 GLN A 38 1.469 -4.913 -2.223 1.00 71.25 H new ATOM 0 HG2 GLN A 38 1.348 -5.011 -4.708 1.00 23.20 H new ATOM 0 HG3 GLN A 38 2.099 -6.594 -4.676 1.00 23.20 H new ATOM 0 HE21 GLN A 38 -0.697 -4.780 -3.327 1.00 34.32 H new ATOM 0 HE22 GLN A 38 -1.820 -6.143 -3.366 1.00 34.32 H new ATOM 487 N SER A 39 2.735 -2.722 -3.696 1.00 52.21 N ATOM 488 CA SER A 39 2.584 -1.612 -4.629 1.00 75.12 C ATOM 489 C SER A 39 3.076 -0.309 -4.006 1.00 75.52 C ATOM 490 O SER A 39 3.134 -0.176 -2.785 1.00 10.24 O ATOM 491 CB SER A 39 1.121 -1.468 -5.052 1.00 53.11 C ATOM 492 OG SER A 39 0.862 -0.171 -5.561 1.00 63.12 O ATOM 0 H SER A 39 2.280 -2.580 -2.794 1.00 52.21 H new ATOM 0 HA SER A 39 3.189 -1.825 -5.510 1.00 75.12 H new ATOM 0 HB2 SER A 39 0.884 -2.214 -5.811 1.00 53.11 H new ATOM 0 HB3 SER A 39 0.472 -1.663 -4.199 1.00 53.11 H new ATOM 0 HG SER A 39 -0.079 -0.105 -5.826 1.00 63.12 H new ATOM 498 N GLN A 40 3.428 0.650 -4.857 1.00 61.04 N ATOM 499 CA GLN A 40 3.916 1.943 -4.390 1.00 54.11 C ATOM 500 C GLN A 40 5.073 1.767 -3.413 1.00 24.21 C ATOM 501 O GLN A 40 5.096 2.382 -2.346 1.00 42.11 O ATOM 502 CB GLN A 40 2.784 2.728 -3.725 1.00 63.02 C ATOM 503 CG GLN A 40 1.629 3.043 -4.662 1.00 25.24 C ATOM 504 CD GLN A 40 2.061 3.849 -5.870 1.00 73.43 C ATOM 505 OE1 GLN A 40 3.128 4.464 -5.872 1.00 54.31 O ATOM 506 NE2 GLN A 40 1.232 3.851 -6.908 1.00 62.12 N ATOM 0 H GLN A 40 3.385 0.556 -5.872 1.00 61.04 H new ATOM 0 HA GLN A 40 4.277 2.502 -5.254 1.00 54.11 H new ATOM 0 HB2 GLN A 40 2.407 2.157 -2.876 1.00 63.02 H new ATOM 0 HB3 GLN A 40 3.184 3.661 -3.329 1.00 63.02 H new ATOM 0 HG2 GLN A 40 1.173 2.111 -4.996 1.00 25.24 H new ATOM 0 HG3 GLN A 40 0.864 3.595 -4.116 1.00 25.24 H new ATOM 0 HE21 GLN A 40 0.358 3.327 -6.864 1.00 62.12 H new ATOM 0 HE22 GLN A 40 1.470 4.376 -7.749 1.00 62.12 H new ATOM 515 N CYS A 41 6.032 0.926 -3.782 1.00 75.50 N ATOM 516 CA CYS A 41 7.192 0.668 -2.939 1.00 42.14 C ATOM 517 C CYS A 41 8.237 1.768 -3.100 1.00 1.20 C ATOM 518 O CYS A 41 9.341 1.524 -3.587 1.00 31.34 O ATOM 519 CB CYS A 41 7.808 -0.689 -3.283 1.00 31.34 C ATOM 520 SG CYS A 41 6.837 -2.116 -2.701 1.00 1.41 S ATOM 0 H CYS A 41 6.028 0.410 -4.662 1.00 75.50 H new ATOM 0 HA CYS A 41 6.859 0.656 -1.901 1.00 42.14 H new ATOM 0 HB2 CYS A 41 7.925 -0.759 -4.364 1.00 31.34 H new ATOM 0 HB3 CYS A 41 8.807 -0.742 -2.851 1.00 31.34 H new ATOM 525 N ARG A 42 7.881 2.981 -2.687 1.00 15.45 N ATOM 526 CA ARG A 42 8.786 4.119 -2.787 1.00 1.43 C ATOM 527 C ARG A 42 8.288 5.285 -1.939 1.00 5.32 C ATOM 528 O ARG A 42 8.594 6.443 -2.217 1.00 54.54 O ATOM 529 CB ARG A 42 8.929 4.559 -4.245 1.00 51.43 C ATOM 530 CG ARG A 42 10.173 5.390 -4.511 1.00 14.12 C ATOM 531 CD ARG A 42 11.396 4.510 -4.715 1.00 70.41 C ATOM 532 NE ARG A 42 12.533 5.265 -5.237 1.00 73.04 N ATOM 533 CZ ARG A 42 12.674 5.587 -6.518 1.00 64.01 C ATOM 534 NH1 ARG A 42 11.757 5.224 -7.402 1.00 75.30 N ATOM 535 NH2 ARG A 42 13.736 6.277 -6.915 1.00 32.43 N ATOM 0 H ARG A 42 6.972 3.200 -2.280 1.00 15.45 H new ATOM 0 HA ARG A 42 9.761 3.809 -2.412 1.00 1.43 H new ATOM 0 HB2 ARG A 42 8.950 3.675 -4.882 1.00 51.43 H new ATOM 0 HB3 ARG A 42 8.049 5.136 -4.529 1.00 51.43 H new ATOM 0 HG2 ARG A 42 10.017 6.009 -5.395 1.00 14.12 H new ATOM 0 HG3 ARG A 42 10.346 6.067 -3.674 1.00 14.12 H new ATOM 0 HD2 ARG A 42 11.672 4.048 -3.767 1.00 70.41 H new ATOM 0 HD3 ARG A 42 11.150 3.702 -5.404 1.00 70.41 H new ATOM 0 HE ARG A 42 13.257 5.561 -4.583 1.00 73.04 H new ATOM 0 HH11 ARG A 42 10.939 4.695 -7.100 1.00 75.30 H new ATOM 0 HH12 ARG A 42 11.869 5.473 -8.385 1.00 75.30 H new ATOM 0 HH21 ARG A 42 14.443 6.560 -6.237 1.00 32.43 H new ATOM 0 HH22 ARG A 42 13.845 6.525 -7.898 1.00 32.43 H new ATOM 549 N GLY A 43 7.519 4.969 -0.901 1.00 41.24 N ATOM 550 CA GLY A 43 6.990 6.002 -0.028 1.00 30.40 C ATOM 551 C GLY A 43 8.066 6.652 0.820 1.00 34.12 C ATOM 552 O GLY A 43 9.240 6.292 0.729 1.00 74.34 O ATOM 0 H GLY A 43 7.253 4.017 -0.649 1.00 41.24 H new ATOM 0 HA2 GLY A 43 6.496 6.765 -0.630 1.00 30.40 H new ATOM 0 HA3 GLY A 43 6.231 5.569 0.623 1.00 30.40 H new ATOM 556 N CYS A 44 7.666 7.612 1.647 1.00 71.14 N ATOM 557 CA CYS A 44 8.604 8.315 2.513 1.00 23.45 C ATOM 558 C CYS A 44 8.634 7.690 3.904 1.00 33.04 C ATOM 559 O CYS A 44 7.871 6.768 4.197 1.00 61.21 O ATOM 560 CB CYS A 44 8.226 9.794 2.615 1.00 11.42 C ATOM 561 SG CYS A 44 7.847 10.577 1.014 1.00 12.20 S ATOM 0 H CYS A 44 6.698 7.921 1.735 1.00 71.14 H new ATOM 0 HA CYS A 44 9.598 8.230 2.074 1.00 23.45 H new ATOM 0 HB2 CYS A 44 7.360 9.892 3.269 1.00 11.42 H new ATOM 0 HB3 CYS A 44 9.046 10.336 3.087 1.00 11.42 H new