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 -54:sc= 0.213 USER MOD Set 1.2: A 40 GLN : amide:sc= -1.06 K(o=-0.85,f=-1.8) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.39) USER MOD Single : A 7 GLN : amide:sc= -0.149 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 X(o=0,f=-0.29) USER MOD Single : A 21 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00535) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.118 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -46:sc= 0.205 USER MOD Single : A 38 GLN : amide:sc= -1.08 X(o=-1.1,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.329 6.285 7.054 1.00 12.13 N ATOM 2 CA ALA A 1 -4.641 4.888 6.776 1.00 63.20 C ATOM 3 C ALA A 1 -5.612 4.764 5.607 1.00 14.54 C ATOM 4 O ALA A 1 -6.753 5.218 5.686 1.00 44.20 O ATOM 5 CB ALA A 1 -5.215 4.219 8.016 1.00 30.44 C ATOM 0 H1 ALA A 1 -3.666 6.340 7.854 1.00 12.13 H new ATOM 0 H2 ALA A 1 -3.894 6.717 6.214 1.00 12.13 H new ATOM 0 H3 ALA A 1 -5.203 6.795 7.293 1.00 12.13 H new ATOM 0 HA ALA A 1 -3.716 4.383 6.500 1.00 63.20 H new ATOM 0 HB1 ALA A 1 -5.443 3.177 7.794 1.00 30.44 H new ATOM 0 HB2 ALA A 1 -4.486 4.267 8.825 1.00 30.44 H new ATOM 0 HB3 ALA A 1 -6.127 4.734 8.318 1.00 30.44 H new ATOM 11 N GLN A 2 -5.152 4.145 4.525 1.00 12.34 N ATOM 12 CA GLN A 2 -5.981 3.962 3.339 1.00 62.14 C ATOM 13 C GLN A 2 -5.813 2.559 2.768 1.00 2.11 C ATOM 14 O GLN A 2 -4.735 1.969 2.851 1.00 74.30 O ATOM 15 CB GLN A 2 -5.625 5.005 2.277 1.00 15.32 C ATOM 16 CG GLN A 2 -4.133 5.113 2.008 1.00 32.51 C ATOM 17 CD GLN A 2 -3.548 6.427 2.484 1.00 52.53 C ATOM 18 OE1 GLN A 2 -3.224 6.585 3.662 1.00 32.31 O ATOM 19 NE2 GLN A 2 -3.409 7.381 1.570 1.00 34.15 N ATOM 0 H GLN A 2 -4.210 3.762 4.445 1.00 12.34 H new ATOM 0 HA GLN A 2 -7.023 4.092 3.631 1.00 62.14 H new ATOM 0 HB2 GLN A 2 -6.136 4.754 1.348 1.00 15.32 H new ATOM 0 HB3 GLN A 2 -6.000 5.978 2.595 1.00 15.32 H new ATOM 0 HG2 GLN A 2 -3.618 4.290 2.503 1.00 32.51 H new ATOM 0 HG3 GLN A 2 -3.952 5.005 0.939 1.00 32.51 H new ATOM 0 HE21 GLN A 2 -3.690 7.208 0.605 1.00 34.15 H new ATOM 0 HE22 GLN A 2 -3.021 8.287 1.833 1.00 34.15 H new ATOM 28 N ARG A 3 -6.885 2.029 2.189 1.00 74.30 N ATOM 29 CA ARG A 3 -6.856 0.692 1.606 1.00 71.55 C ATOM 30 C ARG A 3 -6.621 0.763 0.099 1.00 24.54 C ATOM 31 O ARG A 3 -7.108 1.670 -0.576 1.00 4.21 O ATOM 32 CB ARG A 3 -8.167 -0.041 1.894 1.00 35.44 C ATOM 33 CG ARG A 3 -8.487 -0.159 3.375 1.00 64.35 C ATOM 34 CD ARG A 3 -9.046 -1.530 3.717 1.00 12.13 C ATOM 35 NE ARG A 3 -10.193 -1.878 2.881 1.00 22.02 N ATOM 36 CZ ARG A 3 -10.998 -2.905 3.128 1.00 1.11 C ATOM 37 NH1 ARG A 3 -10.785 -3.681 4.181 1.00 5.53 N ATOM 38 NH2 ARG A 3 -12.020 -3.157 2.321 1.00 54.54 N ATOM 0 H ARG A 3 -7.784 2.504 2.111 1.00 74.30 H new ATOM 0 HA ARG A 3 -6.032 0.141 2.060 1.00 71.55 H new ATOM 0 HB2 ARG A 3 -8.983 0.482 1.395 1.00 35.44 H new ATOM 0 HB3 ARG A 3 -8.117 -1.040 1.461 1.00 35.44 H new ATOM 0 HG2 ARG A 3 -7.585 0.023 3.959 1.00 64.35 H new ATOM 0 HG3 ARG A 3 -9.208 0.609 3.655 1.00 64.35 H new ATOM 0 HD2 ARG A 3 -8.266 -2.281 3.593 1.00 12.13 H new ATOM 0 HD3 ARG A 3 -9.343 -1.549 4.766 1.00 12.13 H new ATOM 0 HE ARG A 3 -10.386 -1.300 2.063 1.00 22.02 H new ATOM 0 HH11 ARG A 3 -10.001 -3.490 4.805 1.00 5.53 H new ATOM 0 HH12 ARG A 3 -11.405 -4.469 4.368 1.00 5.53 H new ATOM 0 HH21 ARG A 3 -12.188 -2.562 1.510 1.00 54.54 H new ATOM 0 HH22 ARG A 3 -12.638 -3.946 2.511 1.00 54.54 H new ATOM 52 N CYS A 4 -5.868 -0.202 -0.422 1.00 44.41 N ATOM 53 CA CYS A 4 -5.566 -0.250 -1.847 1.00 53.23 C ATOM 54 C CYS A 4 -5.586 -1.688 -2.359 1.00 42.13 C ATOM 55 O CYS A 4 -5.936 -2.613 -1.628 1.00 21.25 O ATOM 56 CB CYS A 4 -4.200 0.381 -2.121 1.00 60.33 C ATOM 57 SG CYS A 4 -2.892 -0.146 -0.969 1.00 65.31 S ATOM 0 H CYS A 4 -5.457 -0.960 0.122 1.00 44.41 H new ATOM 0 HA CYS A 4 -6.333 0.316 -2.375 1.00 53.23 H new ATOM 0 HB2 CYS A 4 -3.895 0.133 -3.138 1.00 60.33 H new ATOM 0 HB3 CYS A 4 -4.297 1.466 -2.072 1.00 60.33 H new ATOM 62 N GLY A 5 -5.209 -1.866 -3.621 1.00 22.40 N ATOM 63 CA GLY A 5 -5.190 -3.193 -4.209 1.00 63.51 C ATOM 64 C GLY A 5 -6.573 -3.806 -4.298 1.00 21.44 C ATOM 65 O GLY A 5 -7.566 -3.096 -4.454 1.00 73.11 O ATOM 0 H GLY A 5 -4.916 -1.116 -4.247 1.00 22.40 H new ATOM 0 HA2 GLY A 5 -4.755 -3.139 -5.207 1.00 63.51 H new ATOM 0 HA3 GLY A 5 -4.546 -3.841 -3.615 1.00 63.51 H new ATOM 69 N ASP A 6 -6.639 -5.130 -4.201 1.00 65.24 N ATOM 70 CA ASP A 6 -7.910 -5.840 -4.272 1.00 2.42 C ATOM 71 C ASP A 6 -8.860 -5.365 -3.175 1.00 63.31 C ATOM 72 O ASP A 6 -10.074 -5.535 -3.278 1.00 3.32 O ATOM 73 CB ASP A 6 -7.684 -7.347 -4.150 1.00 14.10 C ATOM 74 CG ASP A 6 -8.825 -8.153 -4.741 1.00 63.44 C ATOM 75 OD1 ASP A 6 -9.643 -8.684 -3.962 1.00 10.42 O ATOM 76 OD2 ASP A 6 -8.899 -8.251 -5.984 1.00 50.42 O ATOM 0 H ASP A 6 -5.826 -5.733 -4.073 1.00 65.24 H new ATOM 0 HA ASP A 6 -8.364 -5.626 -5.239 1.00 2.42 H new ATOM 0 HB2 ASP A 6 -6.755 -7.614 -4.654 1.00 14.10 H new ATOM 0 HB3 ASP A 6 -7.564 -7.610 -3.099 1.00 14.10 H new ATOM 82 N GLN A 7 -8.296 -4.771 -2.128 1.00 12.31 N ATOM 83 CA GLN A 7 -9.093 -4.274 -1.013 1.00 44.25 C ATOM 84 C GLN A 7 -9.693 -2.909 -1.337 1.00 34.45 C ATOM 85 O GLN A 7 -10.405 -2.324 -0.523 1.00 10.41 O ATOM 86 CB GLN A 7 -8.237 -4.179 0.251 1.00 24.15 C ATOM 87 CG GLN A 7 -7.805 -5.531 0.796 1.00 64.40 C ATOM 88 CD GLN A 7 -8.980 -6.421 1.150 1.00 74.41 C ATOM 89 OE1 GLN A 7 -9.771 -6.100 2.037 1.00 64.30 O ATOM 90 NE2 GLN A 7 -9.101 -7.546 0.455 1.00 2.44 N ATOM 0 H GLN A 7 -7.292 -4.622 -2.029 1.00 12.31 H new ATOM 0 HA GLN A 7 -9.908 -4.977 -0.841 1.00 44.25 H new ATOM 0 HB2 GLN A 7 -7.350 -3.583 0.035 1.00 24.15 H new ATOM 0 HB3 GLN A 7 -8.798 -3.649 1.021 1.00 24.15 H new ATOM 0 HG2 GLN A 7 -7.183 -6.035 0.056 1.00 64.40 H new ATOM 0 HG3 GLN A 7 -7.188 -5.381 1.682 1.00 64.40 H new ATOM 0 HE21 GLN A 7 -8.422 -7.772 -0.272 1.00 2.44 H new ATOM 0 HE22 GLN A 7 -9.873 -8.184 0.648 1.00 2.44 H new ATOM 99 N ALA A 8 -9.400 -2.410 -2.534 1.00 44.12 N ATOM 100 CA ALA A 8 -9.912 -1.115 -2.967 1.00 3.04 C ATOM 101 C ALA A 8 -10.324 -1.151 -4.434 1.00 64.42 C ATOM 102 O ALA A 8 -10.178 -0.163 -5.153 1.00 74.31 O ATOM 103 CB ALA A 8 -8.870 -0.031 -2.734 1.00 34.51 C ATOM 0 H ALA A 8 -8.811 -2.882 -3.220 1.00 44.12 H new ATOM 0 HA ALA A 8 -10.797 -0.885 -2.374 1.00 3.04 H new ATOM 0 HB1 ALA A 8 -9.266 0.930 -3.062 1.00 34.51 H new ATOM 0 HB2 ALA A 8 -8.628 0.019 -1.672 1.00 34.51 H new ATOM 0 HB3 ALA A 8 -7.969 -0.265 -3.301 1.00 34.51 H new ATOM 109 N ARG A 9 -10.837 -2.296 -4.872 1.00 51.14 N ATOM 110 CA ARG A 9 -11.269 -2.460 -6.255 1.00 24.11 C ATOM 111 C ARG A 9 -10.113 -2.207 -7.219 1.00 63.01 C ATOM 112 O ARG A 9 -10.317 -1.752 -8.344 1.00 14.34 O ATOM 113 CB ARG A 9 -12.425 -1.510 -6.568 1.00 42.13 C ATOM 114 CG ARG A 9 -13.199 -1.882 -7.822 1.00 31.12 C ATOM 115 CD ARG A 9 -14.682 -2.054 -7.532 1.00 31.13 C ATOM 116 NE ARG A 9 -15.444 -2.363 -8.739 1.00 20.53 N ATOM 117 CZ ARG A 9 -15.467 -3.564 -9.306 1.00 10.32 C ATOM 118 NH1 ARG A 9 -14.775 -4.565 -8.777 1.00 63.04 N ATOM 119 NH2 ARG A 9 -16.184 -3.768 -10.404 1.00 3.32 N ATOM 0 H ARG A 9 -10.964 -3.124 -4.289 1.00 51.14 H new ATOM 0 HA ARG A 9 -11.609 -3.488 -6.383 1.00 24.11 H new ATOM 0 HB2 ARG A 9 -13.110 -1.494 -5.720 1.00 42.13 H new ATOM 0 HB3 ARG A 9 -12.033 -0.499 -6.680 1.00 42.13 H new ATOM 0 HG2 ARG A 9 -13.062 -1.109 -8.578 1.00 31.12 H new ATOM 0 HG3 ARG A 9 -12.799 -2.807 -8.237 1.00 31.12 H new ATOM 0 HD2 ARG A 9 -14.818 -2.853 -6.803 1.00 31.13 H new ATOM 0 HD3 ARG A 9 -15.071 -1.141 -7.081 1.00 31.13 H new ATOM 0 HE ARG A 9 -15.988 -1.616 -9.170 1.00 20.53 H new ATOM 0 HH11 ARG A 9 -14.223 -4.413 -7.933 1.00 63.04 H new ATOM 0 HH12 ARG A 9 -14.795 -5.486 -9.215 1.00 63.04 H new ATOM 0 HH21 ARG A 9 -16.718 -3.002 -10.814 1.00 3.32 H new ATOM 0 HH22 ARG A 9 -16.201 -4.691 -10.838 1.00 3.32 H new ATOM 133 N GLY A 10 -8.897 -2.503 -6.768 1.00 42.31 N ATOM 134 CA GLY A 10 -7.727 -2.300 -7.602 1.00 52.43 C ATOM 135 C GLY A 10 -7.272 -0.855 -7.619 1.00 65.23 C ATOM 136 O GLY A 10 -6.630 -0.410 -8.570 1.00 23.43 O ATOM 0 H GLY A 10 -8.702 -2.880 -5.840 1.00 42.31 H new ATOM 0 HA2 GLY A 10 -6.914 -2.930 -7.241 1.00 52.43 H new ATOM 0 HA3 GLY A 10 -7.950 -2.620 -8.620 1.00 52.43 H new ATOM 140 N ALA A 11 -7.605 -0.117 -6.565 1.00 11.44 N ATOM 141 CA ALA A 11 -7.226 1.286 -6.462 1.00 23.21 C ATOM 142 C ALA A 11 -5.767 1.431 -6.042 1.00 31.44 C ATOM 143 O ALA A 11 -5.300 0.744 -5.133 1.00 0.24 O ATOM 144 CB ALA A 11 -8.134 2.008 -5.478 1.00 11.33 C ATOM 0 H ALA A 11 -8.137 -0.469 -5.769 1.00 11.44 H new ATOM 0 HA ALA A 11 -7.341 1.740 -7.446 1.00 23.21 H new ATOM 0 HB1 ALA A 11 -7.839 3.055 -5.411 1.00 11.33 H new ATOM 0 HB2 ALA A 11 -9.167 1.943 -5.821 1.00 11.33 H new ATOM 0 HB3 ALA A 11 -8.048 1.544 -4.496 1.00 11.33 H new ATOM 150 N LYS A 12 -5.050 2.329 -6.710 1.00 14.14 N ATOM 151 CA LYS A 12 -3.643 2.564 -6.407 1.00 72.05 C ATOM 152 C LYS A 12 -3.482 3.752 -5.464 1.00 74.23 C ATOM 153 O LYS A 12 -4.376 4.591 -5.348 1.00 42.15 O ATOM 154 CB LYS A 12 -2.858 2.813 -7.696 1.00 25.35 C ATOM 155 CG LYS A 12 -2.816 1.611 -8.625 1.00 44.52 C ATOM 156 CD LYS A 12 -2.330 1.994 -10.012 1.00 44.43 C ATOM 157 CE LYS A 12 -0.820 2.171 -10.044 1.00 71.13 C ATOM 158 NZ LYS A 12 -0.199 1.434 -11.180 1.00 44.25 N ATOM 0 H LYS A 12 -5.421 2.906 -7.465 1.00 14.14 H new ATOM 0 HA LYS A 12 -3.249 1.675 -5.915 1.00 72.05 H new ATOM 0 HB2 LYS A 12 -3.303 3.655 -8.225 1.00 25.35 H new ATOM 0 HB3 LYS A 12 -1.838 3.100 -7.441 1.00 25.35 H new ATOM 0 HG2 LYS A 12 -2.159 0.849 -8.206 1.00 44.52 H new ATOM 0 HG3 LYS A 12 -3.810 1.170 -8.696 1.00 44.52 H new ATOM 0 HD2 LYS A 12 -2.622 1.225 -10.727 1.00 44.43 H new ATOM 0 HD3 LYS A 12 -2.813 2.920 -10.325 1.00 44.43 H new ATOM 0 HE2 LYS A 12 -0.580 3.231 -10.125 1.00 71.13 H new ATOM 0 HE3 LYS A 12 -0.393 1.818 -9.105 1.00 71.13 H new ATOM 0 HZ1 LYS A 12 0.831 1.580 -11.167 1.00 44.25 H new ATOM 0 HZ2 LYS A 12 -0.406 0.419 -11.090 1.00 44.25 H new ATOM 0 HZ3 LYS A 12 -0.587 1.788 -12.077 1.00 44.25 H new ATOM 172 N CYS A 13 -2.337 3.818 -4.793 1.00 63.22 N ATOM 173 CA CYS A 13 -2.057 4.904 -3.861 1.00 54.15 C ATOM 174 C CYS A 13 -1.052 5.886 -4.456 1.00 44.23 C ATOM 175 O CYS A 13 -0.294 5.560 -5.368 1.00 60.41 O ATOM 176 CB CYS A 13 -1.523 4.346 -2.541 1.00 43.12 C ATOM 177 SG CYS A 13 -2.815 3.716 -1.422 1.00 71.32 S ATOM 0 H CYS A 13 -1.587 3.132 -4.877 1.00 63.22 H new ATOM 0 HA CYS A 13 -2.989 5.436 -3.671 1.00 54.15 H new ATOM 0 HB2 CYS A 13 -0.821 3.541 -2.757 1.00 43.12 H new ATOM 0 HB3 CYS A 13 -0.963 5.128 -2.028 1.00 43.12 H new ATOM 182 N PRO A 14 -1.045 7.119 -3.926 1.00 73.23 N ATOM 183 CA PRO A 14 -0.139 8.173 -4.388 1.00 70.51 C ATOM 184 C PRO A 14 1.313 7.896 -4.010 1.00 63.13 C ATOM 185 O PRO A 14 1.631 6.842 -3.463 1.00 5.00 O ATOM 186 CB PRO A 14 -0.650 9.423 -3.667 1.00 63.31 C ATOM 187 CG PRO A 14 -1.330 8.903 -2.447 1.00 53.05 C ATOM 188 CD PRO A 14 -1.922 7.578 -2.836 1.00 32.13 C ATOM 0 HA PRO A 14 -0.138 8.262 -5.474 1.00 70.51 H new ATOM 0 HB2 PRO A 14 0.169 10.094 -3.408 1.00 63.31 H new ATOM 0 HB3 PRO A 14 -1.339 9.988 -4.294 1.00 63.31 H new ATOM 0 HG2 PRO A 14 -0.623 8.788 -1.625 1.00 53.05 H new ATOM 0 HG3 PRO A 14 -2.104 9.592 -2.108 1.00 53.05 H new ATOM 0 HD2 PRO A 14 -1.924 6.878 -2.000 1.00 32.13 H new ATOM 0 HD3 PRO A 14 -2.955 7.681 -3.168 1.00 32.13 H new ATOM 196 N ASN A 15 2.189 8.852 -4.305 1.00 35.11 N ATOM 197 CA ASN A 15 3.608 8.710 -3.996 1.00 14.30 C ATOM 198 C ASN A 15 3.872 8.986 -2.519 1.00 63.13 C ATOM 199 O ASN A 15 2.986 9.434 -1.791 1.00 15.41 O ATOM 200 CB ASN A 15 4.437 9.661 -4.861 1.00 3.14 C ATOM 201 CG ASN A 15 4.480 9.230 -6.314 1.00 64.51 C ATOM 202 OD1 ASN A 15 4.717 8.061 -6.620 1.00 32.00 O ATOM 203 ND2 ASN A 15 4.252 10.176 -7.218 1.00 22.55 N ATOM 0 H ASN A 15 1.942 9.732 -4.757 1.00 35.11 H new ATOM 0 HA ASN A 15 3.902 7.683 -4.214 1.00 14.30 H new ATOM 0 HB2 ASN A 15 4.019 10.666 -4.795 1.00 3.14 H new ATOM 0 HB3 ASN A 15 5.453 9.712 -4.469 1.00 3.14 H new ATOM 0 HD21 ASN A 15 4.269 9.947 -8.212 1.00 22.55 H new ATOM 0 HD22 ASN A 15 4.060 11.132 -6.919 1.00 22.55 H new ATOM 210 N CYS A 16 5.098 8.718 -2.083 1.00 32.42 N ATOM 211 CA CYS A 16 5.481 8.937 -0.694 1.00 63.21 C ATOM 212 C CYS A 16 4.722 7.995 0.235 1.00 42.42 C ATOM 213 O CYS A 16 4.733 8.166 1.456 1.00 20.03 O ATOM 214 CB CYS A 16 5.216 10.390 -0.293 1.00 20.20 C ATOM 215 SG CYS A 16 6.104 10.921 1.206 1.00 61.21 S ATOM 0 H CYS A 16 5.844 8.348 -2.672 1.00 32.42 H new ATOM 0 HA CYS A 16 6.547 8.730 -0.600 1.00 63.21 H new ATOM 0 HB2 CYS A 16 5.499 11.041 -1.120 1.00 20.20 H new ATOM 0 HB3 CYS A 16 4.146 10.523 -0.135 1.00 20.20 H new ATOM 220 N LEU A 17 4.061 7.002 -0.349 1.00 24.10 N ATOM 221 CA LEU A 17 3.296 6.031 0.426 1.00 62.23 C ATOM 222 C LEU A 17 3.579 4.610 -0.049 1.00 62.10 C ATOM 223 O LEU A 17 4.044 4.399 -1.170 1.00 3.41 O ATOM 224 CB LEU A 17 1.799 6.329 0.316 1.00 64.40 C ATOM 225 CG LEU A 17 0.917 5.745 1.419 1.00 10.33 C ATOM 226 CD1 LEU A 17 1.147 6.478 2.732 1.00 2.51 C ATOM 227 CD2 LEU A 17 -0.550 5.810 1.020 1.00 43.24 C ATOM 0 H LEU A 17 4.039 6.848 -1.357 1.00 24.10 H new ATOM 0 HA LEU A 17 3.602 6.113 1.469 1.00 62.23 H new ATOM 0 HB2 LEU A 17 1.664 7.411 0.305 1.00 64.40 H new ATOM 0 HB3 LEU A 17 1.443 5.953 -0.643 1.00 64.40 H new ATOM 0 HG LEU A 17 1.189 4.699 1.558 1.00 10.33 H new ATOM 0 HD11 LEU A 17 0.510 6.048 3.505 1.00 2.51 H new ATOM 0 HD12 LEU A 17 2.192 6.379 3.026 1.00 2.51 H new ATOM 0 HD13 LEU A 17 0.904 7.533 2.607 1.00 2.51 H new ATOM 0 HD21 LEU A 17 -1.163 5.390 1.817 1.00 43.24 H new ATOM 0 HD22 LEU A 17 -0.836 6.848 0.852 1.00 43.24 H new ATOM 0 HD23 LEU A 17 -0.704 5.238 0.105 1.00 43.24 H new ATOM 239 N CYS A 18 3.294 3.636 0.809 1.00 44.42 N ATOM 240 CA CYS A 18 3.516 2.234 0.478 1.00 62.02 C ATOM 241 C CYS A 18 2.217 1.440 0.578 1.00 41.31 C ATOM 242 O CYS A 18 1.455 1.591 1.534 1.00 63.51 O ATOM 243 CB CYS A 18 4.570 1.630 1.409 1.00 73.53 C ATOM 244 SG CYS A 18 6.168 2.504 1.389 1.00 32.34 S ATOM 0 H CYS A 18 2.908 3.793 1.740 1.00 44.42 H new ATOM 0 HA CYS A 18 3.875 2.181 -0.550 1.00 62.02 H new ATOM 0 HB2 CYS A 18 4.182 1.628 2.427 1.00 73.53 H new ATOM 0 HB3 CYS A 18 4.734 0.589 1.129 1.00 73.53 H new ATOM 249 N CYS A 19 1.971 0.591 -0.415 1.00 61.02 N ATOM 250 CA CYS A 19 0.766 -0.228 -0.439 1.00 75.32 C ATOM 251 C CYS A 19 1.068 -1.655 0.007 1.00 63.11 C ATOM 252 O CYS A 19 1.703 -2.422 -0.716 1.00 13.24 O ATOM 253 CB CYS A 19 0.161 -0.240 -1.846 1.00 64.10 C ATOM 254 SG CYS A 19 -1.452 -1.078 -1.954 1.00 53.34 S ATOM 0 H CYS A 19 2.591 0.453 -1.213 1.00 61.02 H new ATOM 0 HA CYS A 19 0.048 0.207 0.256 1.00 75.32 H new ATOM 0 HB2 CYS A 19 0.048 0.788 -2.190 1.00 64.10 H new ATOM 0 HB3 CYS A 19 0.859 -0.729 -2.526 1.00 64.10 H new ATOM 259 N GLY A 20 0.608 -2.004 1.205 1.00 64.01 N ATOM 260 CA GLY A 20 0.839 -3.338 1.729 1.00 65.13 C ATOM 261 C GLY A 20 0.137 -4.409 0.918 1.00 63.33 C ATOM 262 O GLY A 20 -1.010 -4.233 0.505 1.00 30.33 O ATOM 0 H GLY A 20 0.080 -1.387 1.822 1.00 64.01 H new ATOM 0 HA2 GLY A 20 1.910 -3.540 1.741 1.00 65.13 H new ATOM 0 HA3 GLY A 20 0.494 -3.384 2.762 1.00 65.13 H new ATOM 266 N LYS A 21 0.827 -5.521 0.686 1.00 42.22 N ATOM 267 CA LYS A 21 0.264 -6.624 -0.082 1.00 13.44 C ATOM 268 C LYS A 21 -1.166 -6.922 0.362 1.00 60.52 C ATOM 269 O LYS A 21 -1.995 -7.357 -0.438 1.00 15.53 O ATOM 270 CB LYS A 21 1.128 -7.877 0.077 1.00 3.23 C ATOM 271 CG LYS A 21 0.502 -9.128 -0.513 1.00 11.00 C ATOM 272 CD LYS A 21 0.314 -9.002 -2.016 1.00 64.43 C ATOM 273 CE LYS A 21 0.149 -10.364 -2.673 1.00 50.13 C ATOM 274 NZ LYS A 21 1.453 -11.066 -2.830 1.00 2.30 N ATOM 0 H LYS A 21 1.778 -5.682 1.019 1.00 42.22 H new ATOM 0 HA LYS A 21 0.248 -6.331 -1.132 1.00 13.44 H new ATOM 0 HB2 LYS A 21 2.093 -7.705 -0.399 1.00 3.23 H new ATOM 0 HB3 LYS A 21 1.321 -8.043 1.137 1.00 3.23 H new ATOM 0 HG2 LYS A 21 1.134 -9.989 -0.295 1.00 11.00 H new ATOM 0 HG3 LYS A 21 -0.462 -9.312 -0.039 1.00 11.00 H new ATOM 0 HD2 LYS A 21 -0.562 -8.388 -2.224 1.00 64.43 H new ATOM 0 HD3 LYS A 21 1.173 -8.489 -2.449 1.00 64.43 H new ATOM 0 HE2 LYS A 21 -0.524 -10.977 -2.073 1.00 50.13 H new ATOM 0 HE3 LYS A 21 -0.317 -10.242 -3.650 1.00 50.13 H new ATOM 0 HZ1 LYS A 21 1.304 -11.967 -3.327 1.00 2.30 H new ATOM 0 HZ2 LYS A 21 2.104 -10.470 -3.380 1.00 2.30 H new ATOM 0 HZ3 LYS A 21 1.863 -11.251 -1.892 1.00 2.30 H new ATOM 288 N TYR A 22 -1.447 -6.682 1.637 1.00 1.24 N ATOM 289 CA TYR A 22 -2.776 -6.926 2.186 1.00 71.54 C ATOM 290 C TYR A 22 -3.707 -5.752 1.897 1.00 11.23 C ATOM 291 O TYR A 22 -4.531 -5.379 2.731 1.00 44.12 O ATOM 292 CB TYR A 22 -2.692 -7.165 3.694 1.00 42.44 C ATOM 293 CG TYR A 22 -1.930 -8.417 4.067 1.00 54.15 C ATOM 294 CD1 TYR A 22 -2.291 -9.654 3.547 1.00 5.55 C ATOM 295 CD2 TYR A 22 -0.849 -8.362 4.938 1.00 13.43 C ATOM 296 CE1 TYR A 22 -1.598 -10.800 3.886 1.00 34.04 C ATOM 297 CE2 TYR A 22 -0.150 -9.503 5.281 1.00 21.04 C ATOM 298 CZ TYR A 22 -0.529 -10.720 4.753 1.00 64.30 C ATOM 299 OH TYR A 22 0.166 -11.859 5.091 1.00 53.42 O ATOM 0 H TYR A 22 -0.773 -6.319 2.311 1.00 1.24 H new ATOM 0 HA TYR A 22 -3.182 -7.816 1.706 1.00 71.54 H new ATOM 0 HB2 TYR A 22 -2.214 -6.305 4.164 1.00 42.44 H new ATOM 0 HB3 TYR A 22 -3.702 -7.230 4.100 1.00 42.44 H new ATOM 0 HD1 TYR A 22 -3.127 -9.721 2.867 1.00 5.55 H new ATOM 0 HD2 TYR A 22 -0.550 -7.411 5.354 1.00 13.43 H new ATOM 0 HE1 TYR A 22 -1.892 -11.754 3.474 1.00 34.04 H new ATOM 0 HE2 TYR A 22 0.689 -9.443 5.959 1.00 21.04 H new ATOM 0 HH TYR A 22 0.890 -11.629 5.710 1.00 53.42 H new ATOM 309 N GLY A 23 -3.570 -5.175 0.707 1.00 72.34 N ATOM 310 CA GLY A 23 -4.405 -4.051 0.327 1.00 44.45 C ATOM 311 C GLY A 23 -4.500 -3.004 1.420 1.00 54.11 C ATOM 312 O GLY A 23 -5.580 -2.483 1.699 1.00 71.13 O ATOM 0 H GLY A 23 -2.895 -5.466 -0.001 1.00 72.34 H new ATOM 0 HA2 GLY A 23 -4.003 -3.593 -0.577 1.00 44.45 H new ATOM 0 HA3 GLY A 23 -5.405 -4.411 0.085 1.00 44.45 H new ATOM 316 N PHE A 24 -3.367 -2.695 2.042 1.00 34.33 N ATOM 317 CA PHE A 24 -3.327 -1.706 3.112 1.00 31.01 C ATOM 318 C PHE A 24 -2.217 -0.686 2.869 1.00 1.31 C ATOM 319 O PHE A 24 -1.035 -0.986 3.040 1.00 43.43 O ATOM 320 CB PHE A 24 -3.118 -2.393 4.463 1.00 61.44 C ATOM 321 CG PHE A 24 -3.517 -1.544 5.635 1.00 1.51 C ATOM 322 CD1 PHE A 24 -4.854 -1.333 5.931 1.00 0.33 C ATOM 323 CD2 PHE A 24 -2.555 -0.957 6.443 1.00 53.23 C ATOM 324 CE1 PHE A 24 -5.224 -0.552 7.010 1.00 3.12 C ATOM 325 CE2 PHE A 24 -2.920 -0.175 7.522 1.00 22.11 C ATOM 326 CZ PHE A 24 -4.255 0.027 7.807 1.00 54.34 C ATOM 0 H PHE A 24 -2.464 -3.116 1.823 1.00 34.33 H new ATOM 0 HA PHE A 24 -4.282 -1.181 3.124 1.00 31.01 H new ATOM 0 HB2 PHE A 24 -3.692 -3.319 4.483 1.00 61.44 H new ATOM 0 HB3 PHE A 24 -2.068 -2.667 4.564 1.00 61.44 H new ATOM 0 HD1 PHE A 24 -5.616 -1.784 5.312 1.00 0.33 H new ATOM 0 HD2 PHE A 24 -1.508 -1.113 6.226 1.00 53.23 H new ATOM 0 HE1 PHE A 24 -6.270 -0.395 7.230 1.00 3.12 H new ATOM 0 HE2 PHE A 24 -2.161 0.278 8.142 1.00 22.11 H new ATOM 0 HZ PHE A 24 -4.542 0.636 8.651 1.00 54.34 H new ATOM 336 N CYS A 25 -2.607 0.519 2.470 1.00 74.51 N ATOM 337 CA CYS A 25 -1.648 1.583 2.202 1.00 60.32 C ATOM 338 C CYS A 25 -1.341 2.371 3.472 1.00 71.14 C ATOM 339 O CYS A 25 -2.242 2.907 4.116 1.00 32.53 O ATOM 340 CB CYS A 25 -2.187 2.524 1.122 1.00 44.44 C ATOM 341 SG CYS A 25 -1.970 1.908 -0.578 1.00 44.23 S ATOM 0 H CYS A 25 -3.581 0.783 2.325 1.00 74.51 H new ATOM 0 HA CYS A 25 -0.725 1.125 1.847 1.00 60.32 H new ATOM 0 HB2 CYS A 25 -3.248 2.696 1.302 1.00 44.44 H new ATOM 0 HB3 CYS A 25 -1.688 3.489 1.214 1.00 44.44 H new ATOM 346 N GLY A 26 -0.061 2.437 3.826 1.00 34.13 N ATOM 347 CA GLY A 26 0.342 3.161 5.017 1.00 23.54 C ATOM 348 C GLY A 26 1.719 3.780 4.881 1.00 62.22 C ATOM 349 O GLY A 26 2.206 3.990 3.769 1.00 31.13 O ATOM 0 H GLY A 26 0.703 2.002 3.309 1.00 34.13 H new ATOM 0 HA2 GLY A 26 -0.386 3.945 5.226 1.00 23.54 H new ATOM 0 HA3 GLY A 26 0.334 2.483 5.871 1.00 23.54 H new ATOM 353 N SER A 27 2.349 4.075 6.014 1.00 60.23 N ATOM 354 CA SER A 27 3.676 4.681 6.016 1.00 34.43 C ATOM 355 C SER A 27 4.596 3.968 7.003 1.00 52.35 C ATOM 356 O SER A 27 4.224 2.959 7.598 1.00 40.31 O ATOM 357 CB SER A 27 3.582 6.166 6.368 1.00 35.23 C ATOM 358 OG SER A 27 4.794 6.839 6.070 1.00 12.45 O ATOM 0 H SER A 27 1.962 3.904 6.942 1.00 60.23 H new ATOM 0 HA SER A 27 4.097 4.580 5.016 1.00 34.43 H new ATOM 0 HB2 SER A 27 2.763 6.623 5.813 1.00 35.23 H new ATOM 0 HB3 SER A 27 3.351 6.278 7.427 1.00 35.23 H new ATOM 0 HG SER A 27 4.707 7.787 6.303 1.00 12.45 H new ATOM 364 N GLY A 28 5.801 4.504 7.171 1.00 62.11 N ATOM 365 CA GLY A 28 6.757 3.908 8.086 1.00 71.40 C ATOM 366 C GLY A 28 7.340 2.615 7.554 1.00 22.23 C ATOM 367 O GLY A 28 6.757 1.977 6.676 1.00 4.32 O ATOM 0 H GLY A 28 6.132 5.340 6.690 1.00 62.11 H new ATOM 0 HA2 GLY A 28 7.564 4.616 8.275 1.00 71.40 H new ATOM 0 HA3 GLY A 28 6.270 3.717 9.042 1.00 71.40 H new ATOM 371 N ASP A 29 8.495 2.226 8.083 1.00 3.32 N ATOM 372 CA ASP A 29 9.159 1.000 7.656 1.00 44.12 C ATOM 373 C ASP A 29 8.302 -0.221 7.974 1.00 43.22 C ATOM 374 O ASP A 29 8.525 -1.306 7.437 1.00 64.23 O ATOM 375 CB ASP A 29 10.523 0.871 8.333 1.00 23.44 C ATOM 376 CG ASP A 29 11.535 1.862 7.791 1.00 22.23 C ATOM 377 OD1 ASP A 29 11.809 2.868 8.479 1.00 24.24 O ATOM 378 OD2 ASP A 29 12.052 1.632 6.678 1.00 25.43 O ATOM 0 H ASP A 29 8.991 2.743 8.809 1.00 3.32 H new ATOM 0 HA ASP A 29 9.302 1.050 6.577 1.00 44.12 H new ATOM 0 HB2 ASP A 29 10.408 1.023 9.406 1.00 23.44 H new ATOM 0 HB3 ASP A 29 10.900 -0.142 8.193 1.00 23.44 H new ATOM 384 N ALA A 30 7.321 -0.037 8.853 1.00 62.34 N ATOM 385 CA ALA A 30 6.430 -1.122 9.243 1.00 31.44 C ATOM 386 C ALA A 30 5.663 -1.662 8.040 1.00 45.14 C ATOM 387 O ALA A 30 5.353 -2.851 7.971 1.00 51.41 O ATOM 388 CB ALA A 30 5.465 -0.653 10.320 1.00 44.25 C ATOM 0 H ALA A 30 7.124 0.854 9.308 1.00 62.34 H new ATOM 0 HA ALA A 30 7.039 -1.931 9.646 1.00 31.44 H new ATOM 0 HB1 ALA A 30 4.806 -1.475 10.601 1.00 44.25 H new ATOM 0 HB2 ALA A 30 6.027 -0.324 11.194 1.00 44.25 H new ATOM 0 HB3 ALA A 30 4.869 0.176 9.939 1.00 44.25 H new ATOM 394 N TYR A 31 5.359 -0.779 7.094 1.00 22.13 N ATOM 395 CA TYR A 31 4.625 -1.166 5.896 1.00 55.03 C ATOM 396 C TYR A 31 5.457 -0.915 4.642 1.00 44.21 C ATOM 397 O TYR A 31 5.176 -1.462 3.576 1.00 33.41 O ATOM 398 CB TYR A 31 3.306 -0.394 5.809 1.00 65.31 C ATOM 399 CG TYR A 31 2.368 -0.666 6.963 1.00 24.30 C ATOM 400 CD1 TYR A 31 2.151 -1.960 7.417 1.00 13.05 C ATOM 401 CD2 TYR A 31 1.700 0.373 7.599 1.00 41.41 C ATOM 402 CE1 TYR A 31 1.294 -2.213 8.470 1.00 1.23 C ATOM 403 CE2 TYR A 31 0.842 0.129 8.654 1.00 12.13 C ATOM 404 CZ TYR A 31 0.642 -1.166 9.086 1.00 52.12 C ATOM 405 OH TYR A 31 -0.212 -1.413 10.137 1.00 33.41 O ATOM 0 H TYR A 31 5.610 0.209 7.134 1.00 22.13 H new ATOM 0 HA TYR A 31 4.411 -2.233 5.961 1.00 55.03 H new ATOM 0 HB2 TYR A 31 3.522 0.674 5.771 1.00 65.31 H new ATOM 0 HB3 TYR A 31 2.805 -0.652 4.876 1.00 65.31 H new ATOM 0 HD1 TYR A 31 2.661 -2.783 6.938 1.00 13.05 H new ATOM 0 HD2 TYR A 31 1.854 1.388 7.263 1.00 41.41 H new ATOM 0 HE1 TYR A 31 1.135 -3.226 8.809 1.00 1.23 H new ATOM 0 HE2 TYR A 31 0.330 0.948 9.138 1.00 12.13 H new ATOM 0 HH TYR A 31 -0.589 -0.567 10.458 1.00 33.41 H new ATOM 415 N CYS A 32 6.485 -0.084 4.779 1.00 41.24 N ATOM 416 CA CYS A 32 7.361 0.241 3.660 1.00 73.21 C ATOM 417 C CYS A 32 8.529 -0.738 3.581 1.00 55.22 C ATOM 418 O CYS A 32 9.105 -0.948 2.514 1.00 2.44 O ATOM 419 CB CYS A 32 7.887 1.671 3.795 1.00 23.40 C ATOM 420 SG CYS A 32 6.714 2.951 3.248 1.00 72.31 S ATOM 0 H CYS A 32 6.732 0.377 5.655 1.00 41.24 H new ATOM 0 HA CYS A 32 6.780 0.161 2.741 1.00 73.21 H new ATOM 0 HB2 CYS A 32 8.147 1.854 4.838 1.00 23.40 H new ATOM 0 HB3 CYS A 32 8.806 1.765 3.216 1.00 23.40 H new ATOM 425 N GLY A 33 8.871 -1.335 4.718 1.00 11.41 N ATOM 426 CA GLY A 33 9.967 -2.285 4.757 1.00 65.33 C ATOM 427 C GLY A 33 9.748 -3.461 3.827 1.00 32.33 C ATOM 428 O GLY A 33 8.632 -3.699 3.368 1.00 13.14 O ATOM 0 H GLY A 33 8.408 -1.178 5.613 1.00 11.41 H new ATOM 0 HA2 GLY A 33 10.893 -1.778 4.485 1.00 65.33 H new ATOM 0 HA3 GLY A 33 10.091 -2.650 5.776 1.00 65.33 H new ATOM 432 N ALA A 34 10.818 -4.199 3.545 1.00 42.30 N ATOM 433 CA ALA A 34 10.738 -5.357 2.663 1.00 42.44 C ATOM 434 C ALA A 34 10.180 -6.570 3.401 1.00 63.24 C ATOM 435 O ALA A 34 10.830 -7.121 4.288 1.00 33.14 O ATOM 436 CB ALA A 34 12.107 -5.673 2.081 1.00 43.13 C ATOM 0 H ALA A 34 11.750 -4.015 3.915 1.00 42.30 H new ATOM 0 HA ALA A 34 10.057 -5.116 1.847 1.00 42.44 H new ATOM 0 HB1 ALA A 34 12.032 -6.540 1.424 1.00 43.13 H new ATOM 0 HB2 ALA A 34 12.467 -4.816 1.511 1.00 43.13 H new ATOM 0 HB3 ALA A 34 12.805 -5.890 2.890 1.00 43.13 H new ATOM 442 N GLY A 35 8.972 -6.981 3.027 1.00 43.22 N ATOM 443 CA GLY A 35 8.349 -8.125 3.664 1.00 54.32 C ATOM 444 C GLY A 35 6.837 -8.102 3.546 1.00 22.14 C ATOM 445 O GLY A 35 6.187 -9.146 3.607 1.00 12.32 O ATOM 0 H GLY A 35 8.414 -6.542 2.294 1.00 43.22 H new ATOM 0 HA2 GLY A 35 8.732 -9.041 3.214 1.00 54.32 H new ATOM 0 HA3 GLY A 35 8.628 -8.147 4.717 1.00 54.32 H new ATOM 449 N SER A 36 6.276 -6.909 3.378 1.00 20.04 N ATOM 450 CA SER A 36 4.831 -6.755 3.256 1.00 42.22 C ATOM 451 C SER A 36 4.484 -5.712 2.198 1.00 34.22 C ATOM 452 O SER A 36 3.338 -5.274 2.094 1.00 74.41 O ATOM 453 CB SER A 36 4.226 -6.353 4.602 1.00 42.34 C ATOM 454 OG SER A 36 2.827 -6.578 4.620 1.00 32.14 O ATOM 0 H SER A 36 6.800 -6.035 3.323 1.00 20.04 H new ATOM 0 HA SER A 36 4.412 -7.713 2.948 1.00 42.22 H new ATOM 0 HB2 SER A 36 4.699 -6.923 5.402 1.00 42.34 H new ATOM 0 HB3 SER A 36 4.431 -5.300 4.796 1.00 42.34 H new ATOM 0 HG SER A 36 2.430 -6.236 3.792 1.00 32.14 H new ATOM 460 N CYS A 37 5.482 -5.319 1.414 1.00 62.35 N ATOM 461 CA CYS A 37 5.285 -4.328 0.362 1.00 4.22 C ATOM 462 C CYS A 37 4.895 -4.999 -0.952 1.00 65.22 C ATOM 463 O CYS A 37 5.494 -5.996 -1.351 1.00 33.42 O ATOM 464 CB CYS A 37 6.557 -3.501 0.167 1.00 4.21 C ATOM 465 SG CYS A 37 6.307 -1.964 -0.779 1.00 21.20 S ATOM 0 H CYS A 37 6.436 -5.672 1.487 1.00 62.35 H new ATOM 0 HA CYS A 37 4.473 -3.668 0.667 1.00 4.22 H new ATOM 0 HB2 CYS A 37 6.968 -3.250 1.145 1.00 4.21 H new ATOM 0 HB3 CYS A 37 7.300 -4.113 -0.344 1.00 4.21 H new ATOM 470 N GLN A 38 3.888 -4.443 -1.617 1.00 10.23 N ATOM 471 CA GLN A 38 3.417 -4.988 -2.885 1.00 22.54 C ATOM 472 C GLN A 38 3.433 -3.922 -3.975 1.00 43.43 C ATOM 473 O GLN A 38 4.005 -4.122 -5.047 1.00 5.13 O ATOM 474 CB GLN A 38 2.006 -5.555 -2.729 1.00 70.23 C ATOM 475 CG GLN A 38 1.406 -6.063 -4.030 1.00 31.40 C ATOM 476 CD GLN A 38 0.045 -5.462 -4.321 1.00 31.40 C ATOM 477 OE1 GLN A 38 -0.113 -4.680 -5.259 1.00 41.12 O ATOM 478 NE2 GLN A 38 -0.946 -5.825 -3.516 1.00 63.20 N ATOM 0 H GLN A 38 3.383 -3.616 -1.299 1.00 10.23 H new ATOM 0 HA GLN A 38 4.092 -5.792 -3.179 1.00 22.54 H new ATOM 0 HB2 GLN A 38 2.029 -6.371 -2.007 1.00 70.23 H new ATOM 0 HB3 GLN A 38 1.357 -4.783 -2.317 1.00 70.23 H new ATOM 0 HG2 GLN A 38 2.084 -5.833 -4.852 1.00 31.40 H new ATOM 0 HG3 GLN A 38 1.317 -7.148 -3.985 1.00 31.40 H new ATOM 0 HE21 GLN A 38 -0.769 -6.476 -2.751 1.00 63.20 H new ATOM 0 HE22 GLN A 38 -1.884 -5.453 -3.663 1.00 63.20 H new ATOM 487 N SER A 39 2.800 -2.787 -3.694 1.00 54.15 N ATOM 488 CA SER A 39 2.737 -1.689 -4.653 1.00 21.31 C ATOM 489 C SER A 39 3.192 -0.382 -4.011 1.00 34.40 C ATOM 490 O SER A 39 3.134 -0.224 -2.793 1.00 63.51 O ATOM 491 CB SER A 39 1.314 -1.538 -5.195 1.00 5.41 C ATOM 492 OG SER A 39 1.308 -0.827 -6.420 1.00 54.35 O ATOM 0 H SER A 39 2.324 -2.604 -2.811 1.00 54.15 H new ATOM 0 HA SER A 39 3.409 -1.921 -5.479 1.00 21.31 H new ATOM 0 HB2 SER A 39 0.870 -2.523 -5.340 1.00 5.41 H new ATOM 0 HB3 SER A 39 0.697 -1.015 -4.464 1.00 5.41 H new ATOM 0 HG SER A 39 1.769 0.030 -6.303 1.00 54.35 H new ATOM 498 N GLN A 40 3.643 0.552 -4.843 1.00 22.23 N ATOM 499 CA GLN A 40 4.109 1.846 -4.358 1.00 73.00 C ATOM 500 C GLN A 40 5.250 1.674 -3.361 1.00 40.24 C ATOM 501 O GLN A 40 5.273 2.318 -2.311 1.00 11.33 O ATOM 502 CB GLN A 40 2.958 2.614 -3.706 1.00 74.14 C ATOM 503 CG GLN A 40 1.955 3.171 -4.706 1.00 22.25 C ATOM 504 CD GLN A 40 1.193 2.082 -5.435 1.00 12.14 C ATOM 505 OE1 GLN A 40 1.494 1.761 -6.585 1.00 72.21 O ATOM 506 NE2 GLN A 40 0.199 1.507 -4.769 1.00 1.42 N ATOM 0 H GLN A 40 3.695 0.437 -5.855 1.00 22.23 H new ATOM 0 HA GLN A 40 4.479 2.415 -5.211 1.00 73.00 H new ATOM 0 HB2 GLN A 40 2.438 1.953 -3.012 1.00 74.14 H new ATOM 0 HB3 GLN A 40 3.367 3.436 -3.118 1.00 74.14 H new ATOM 0 HG2 GLN A 40 1.249 3.817 -4.185 1.00 22.25 H new ATOM 0 HG3 GLN A 40 2.479 3.792 -5.433 1.00 22.25 H new ATOM 0 HE21 GLN A 40 -0.016 1.804 -3.817 1.00 1.42 H new ATOM 0 HE22 GLN A 40 -0.349 0.768 -5.209 1.00 1.42 H new ATOM 515 N CYS A 41 6.196 0.803 -3.695 1.00 72.34 N ATOM 516 CA CYS A 41 7.340 0.547 -2.830 1.00 61.42 C ATOM 517 C CYS A 41 8.393 1.641 -2.982 1.00 45.22 C ATOM 518 O CYS A 41 9.499 1.391 -3.461 1.00 61.42 O ATOM 519 CB CYS A 41 7.956 -0.816 -3.154 1.00 33.14 C ATOM 520 SG CYS A 41 6.928 -2.234 -2.652 1.00 64.22 S ATOM 0 H CYS A 41 6.192 0.262 -4.560 1.00 72.34 H new ATOM 0 HA CYS A 41 6.990 0.545 -1.798 1.00 61.42 H new ATOM 0 HB2 CYS A 41 8.138 -0.875 -4.227 1.00 33.14 H new ATOM 0 HB3 CYS A 41 8.925 -0.891 -2.661 1.00 33.14 H new ATOM 525 N ARG A 42 8.042 2.854 -2.568 1.00 54.45 N ATOM 526 CA ARG A 42 8.955 3.987 -2.658 1.00 41.41 C ATOM 527 C ARG A 42 8.456 5.156 -1.813 1.00 5.44 C ATOM 528 O ARG A 42 8.771 6.313 -2.087 1.00 30.10 O ATOM 529 CB ARG A 42 9.112 4.428 -4.114 1.00 22.12 C ATOM 530 CG ARG A 42 10.346 5.281 -4.362 1.00 33.21 C ATOM 531 CD ARG A 42 11.319 4.591 -5.306 1.00 54.33 C ATOM 532 NE ARG A 42 12.220 5.541 -5.952 1.00 25.23 N ATOM 533 CZ ARG A 42 11.844 6.374 -6.916 1.00 24.24 C ATOM 534 NH1 ARG A 42 10.589 6.374 -7.344 1.00 4.03 N ATOM 535 NH2 ARG A 42 12.724 7.209 -7.453 1.00 70.41 N ATOM 0 H ARG A 42 7.131 3.077 -2.167 1.00 54.45 H new ATOM 0 HA ARG A 42 9.925 3.671 -2.274 1.00 41.41 H new ATOM 0 HB2 ARG A 42 9.158 3.544 -4.750 1.00 22.12 H new ATOM 0 HB3 ARG A 42 8.227 4.989 -4.412 1.00 22.12 H new ATOM 0 HG2 ARG A 42 10.048 6.241 -4.783 1.00 33.21 H new ATOM 0 HG3 ARG A 42 10.842 5.489 -3.414 1.00 33.21 H new ATOM 0 HD2 ARG A 42 11.903 3.857 -4.751 1.00 54.33 H new ATOM 0 HD3 ARG A 42 10.761 4.045 -6.067 1.00 54.33 H new ATOM 0 HE ARG A 42 13.193 5.566 -5.646 1.00 25.23 H new ATOM 0 HH11 ARG A 42 9.910 5.733 -6.933 1.00 4.03 H new ATOM 0 HH12 ARG A 42 10.303 7.015 -8.084 1.00 4.03 H new ATOM 0 HH21 ARG A 42 13.690 7.212 -7.126 1.00 70.41 H new ATOM 0 HH22 ARG A 42 12.435 7.848 -8.193 1.00 70.41 H new ATOM 549 N GLY A 43 7.677 4.843 -0.781 1.00 52.21 N ATOM 550 CA GLY A 43 7.147 5.878 0.088 1.00 13.03 C ATOM 551 C GLY A 43 8.222 6.528 0.937 1.00 55.31 C ATOM 552 O GLY A 43 9.394 6.163 0.854 1.00 20.42 O ATOM 0 H GLY A 43 7.404 3.892 -0.532 1.00 52.21 H new ATOM 0 HA2 GLY A 43 6.656 6.640 -0.517 1.00 13.03 H new ATOM 0 HA3 GLY A 43 6.385 5.448 0.738 1.00 13.03 H new ATOM 556 N CYS A 44 7.822 7.495 1.755 1.00 42.40 N ATOM 557 CA CYS A 44 8.758 8.200 2.622 1.00 5.13 C ATOM 558 C CYS A 44 8.773 7.586 4.020 1.00 45.05 C ATOM 559 O CYS A 44 8.670 8.296 5.020 1.00 52.33 O ATOM 560 CB CYS A 44 8.391 9.683 2.708 1.00 33.33 C ATOM 561 SG CYS A 44 8.019 10.450 1.098 1.00 61.31 S ATOM 0 H CYS A 44 6.855 7.809 1.836 1.00 42.40 H new ATOM 0 HA CYS A 44 9.755 8.105 2.191 1.00 5.13 H new ATOM 0 HB2 CYS A 44 7.525 9.795 3.361 1.00 33.33 H new ATOM 0 HB3 CYS A 44 9.214 10.224 3.175 1.00 33.33 H new