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 Set 1.1: A 39 SER OG : rot 170:sc= -0.237 USER MOD Set 1.2: A 40 GLN : amide:sc= -1.98 K(o=-2.2,f=-6.5!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.04) USER MOD Single : A 7 GLN : amide:sc= 0.366 K(o=0.37,f=-1.7!) 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= 0.124 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -46:sc= 0.349 USER MOD Single : A 38 GLN : amide:sc= -0.838 X(o=-0.84,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.609 6.018 7.201 1.00 11.42 N ATOM 2 CA ALA A 1 -4.770 4.626 6.801 1.00 2.51 C ATOM 3 C ALA A 1 -5.741 4.500 5.631 1.00 11.05 C ATOM 4 O ALA A 1 -6.892 4.925 5.720 1.00 44.30 O ATOM 5 CB ALA A 1 -5.249 3.790 7.979 1.00 25.33 C ATOM 0 H1 ALA A 1 -3.944 6.075 7.998 1.00 11.42 H new ATOM 0 H2 ALA A 1 -4.238 6.569 6.400 1.00 11.42 H new ATOM 0 H3 ALA A 1 -5.530 6.405 7.490 1.00 11.42 H new ATOM 0 HA ALA A 1 -3.799 4.253 6.476 1.00 2.51 H new ATOM 0 HB1 ALA A 1 -5.365 2.752 7.666 1.00 25.33 H new ATOM 0 HB2 ALA A 1 -4.518 3.846 8.786 1.00 25.33 H new ATOM 0 HB3 ALA A 1 -6.207 4.172 8.330 1.00 25.33 H new ATOM 11 N GLN A 2 -5.268 3.912 4.536 1.00 44.32 N ATOM 12 CA GLN A 2 -6.095 3.733 3.350 1.00 33.34 C ATOM 13 C GLN A 2 -5.894 2.343 2.753 1.00 74.12 C ATOM 14 O GLN A 2 -4.803 1.778 2.824 1.00 32.51 O ATOM 15 CB GLN A 2 -5.765 4.801 2.305 1.00 12.33 C ATOM 16 CG GLN A 2 -4.274 5.003 2.091 1.00 24.22 C ATOM 17 CD GLN A 2 -3.795 6.361 2.563 1.00 45.34 C ATOM 18 OE1 GLN A 2 -3.694 7.304 1.778 1.00 74.02 O ATOM 19 NE2 GLN A 2 -3.496 6.469 3.852 1.00 42.23 N ATOM 0 H GLN A 2 -4.318 3.552 4.447 1.00 44.32 H new ATOM 0 HA GLN A 2 -7.139 3.836 3.647 1.00 33.34 H new ATOM 0 HB2 GLN A 2 -6.225 4.524 1.357 1.00 12.33 H new ATOM 0 HB3 GLN A 2 -6.211 5.747 2.611 1.00 12.33 H new ATOM 0 HG2 GLN A 2 -3.726 4.224 2.622 1.00 24.22 H new ATOM 0 HG3 GLN A 2 -4.044 4.889 1.032 1.00 24.22 H new ATOM 0 HE21 GLN A 2 -3.594 5.662 4.468 1.00 42.23 H new ATOM 0 HE22 GLN A 2 -3.168 7.359 4.227 1.00 42.23 H new ATOM 28 N ARG A 3 -6.954 1.798 2.166 1.00 54.14 N ATOM 29 CA ARG A 3 -6.895 0.474 1.558 1.00 54.22 C ATOM 30 C ARG A 3 -6.664 0.576 0.054 1.00 54.22 C ATOM 31 O ARG A 3 -7.174 1.484 -0.605 1.00 3.51 O ATOM 32 CB ARG A 3 -8.188 -0.296 1.834 1.00 43.22 C ATOM 33 CG ARG A 3 -8.501 -0.449 3.314 1.00 3.02 C ATOM 34 CD ARG A 3 -9.315 -1.705 3.583 1.00 25.13 C ATOM 35 NE ARG A 3 -8.562 -2.689 4.358 1.00 11.31 N ATOM 36 CZ ARG A 3 -8.411 -2.627 5.676 1.00 52.43 C ATOM 37 NH1 ARG A 3 -8.958 -1.634 6.364 1.00 13.23 N ATOM 38 NH2 ARG A 3 -7.713 -3.561 6.310 1.00 64.34 N ATOM 0 H ARG A 3 -7.864 2.253 2.098 1.00 54.14 H new ATOM 0 HA ARG A 3 -6.057 -0.064 2.002 1.00 54.22 H new ATOM 0 HB2 ARG A 3 -9.017 0.217 1.347 1.00 43.22 H new ATOM 0 HB3 ARG A 3 -8.115 -1.285 1.382 1.00 43.22 H new ATOM 0 HG2 ARG A 3 -7.571 -0.488 3.882 1.00 3.02 H new ATOM 0 HG3 ARG A 3 -9.051 0.425 3.663 1.00 3.02 H new ATOM 0 HD2 ARG A 3 -10.225 -1.439 4.121 1.00 25.13 H new ATOM 0 HD3 ARG A 3 -9.622 -2.148 2.636 1.00 25.13 H new ATOM 0 HE ARG A 3 -8.129 -3.466 3.859 1.00 11.31 H new ATOM 0 HH11 ARG A 3 -9.497 -0.915 5.881 1.00 13.23 H new ATOM 0 HH12 ARG A 3 -8.840 -1.589 7.376 1.00 13.23 H new ATOM 0 HH21 ARG A 3 -7.292 -4.327 5.785 1.00 64.34 H new ATOM 0 HH22 ARG A 3 -7.598 -3.512 7.322 1.00 64.34 H new ATOM 52 N CYS A 4 -5.891 -0.360 -0.487 1.00 1.45 N ATOM 53 CA CYS A 4 -5.591 -0.376 -1.912 1.00 23.54 C ATOM 54 C CYS A 4 -5.578 -1.804 -2.450 1.00 15.13 C ATOM 55 O CYS A 4 -5.905 -2.751 -1.735 1.00 63.52 O ATOM 56 CB CYS A 4 -4.240 0.292 -2.177 1.00 22.21 C ATOM 57 SG CYS A 4 -2.918 -0.224 -1.034 1.00 50.34 S ATOM 0 H CYS A 4 -5.461 -1.118 0.042 1.00 1.45 H new ATOM 0 HA CYS A 4 -6.373 0.181 -2.428 1.00 23.54 H new ATOM 0 HB2 CYS A 4 -3.930 0.069 -3.198 1.00 22.21 H new ATOM 0 HB3 CYS A 4 -4.362 1.373 -2.110 1.00 22.21 H new ATOM 62 N GLY A 5 -5.199 -1.951 -3.716 1.00 41.20 N ATOM 63 CA GLY A 5 -5.151 -3.266 -4.328 1.00 23.04 C ATOM 64 C GLY A 5 -6.520 -3.908 -4.429 1.00 31.54 C ATOM 65 O GLY A 5 -7.528 -3.218 -4.578 1.00 44.14 O ATOM 0 H GLY A 5 -4.924 -1.183 -4.328 1.00 41.20 H new ATOM 0 HA2 GLY A 5 -4.717 -3.184 -5.325 1.00 23.04 H new ATOM 0 HA3 GLY A 5 -4.493 -3.911 -3.746 1.00 23.04 H new ATOM 69 N ASP A 6 -6.557 -5.234 -4.350 1.00 3.42 N ATOM 70 CA ASP A 6 -7.813 -5.970 -4.434 1.00 2.14 C ATOM 71 C ASP A 6 -8.774 -5.532 -3.334 1.00 3.42 C ATOM 72 O ASP A 6 -9.984 -5.728 -3.440 1.00 11.23 O ATOM 73 CB ASP A 6 -7.554 -7.475 -4.333 1.00 71.12 C ATOM 74 CG ASP A 6 -8.569 -8.290 -5.110 1.00 31.12 C ATOM 75 OD1 ASP A 6 -8.284 -8.641 -6.274 1.00 63.44 O ATOM 76 OD2 ASP A 6 -9.649 -8.578 -4.554 1.00 51.42 O ATOM 0 H ASP A 6 -5.732 -5.821 -4.228 1.00 3.42 H new ATOM 0 HA ASP A 6 -8.270 -5.751 -5.399 1.00 2.14 H new ATOM 0 HB2 ASP A 6 -6.554 -7.694 -4.706 1.00 71.12 H new ATOM 0 HB3 ASP A 6 -7.576 -7.775 -3.285 1.00 71.12 H new ATOM 82 N GLN A 7 -8.226 -4.940 -2.277 1.00 55.40 N ATOM 83 CA GLN A 7 -9.036 -4.477 -1.157 1.00 43.04 C ATOM 84 C GLN A 7 -9.663 -3.120 -1.463 1.00 61.12 C ATOM 85 O GLN A 7 -10.387 -2.560 -0.640 1.00 54.13 O ATOM 86 CB GLN A 7 -8.186 -4.383 0.111 1.00 33.44 C ATOM 87 CG GLN A 7 -7.907 -5.731 0.757 1.00 32.33 C ATOM 88 CD GLN A 7 -8.079 -5.704 2.262 1.00 53.53 C ATOM 89 OE1 GLN A 7 -7.270 -5.116 2.981 1.00 33.14 O ATOM 90 NE2 GLN A 7 -9.138 -6.340 2.749 1.00 34.01 N ATOM 0 H GLN A 7 -7.226 -4.770 -2.173 1.00 55.40 H new ATOM 0 HA GLN A 7 -9.836 -5.200 -0.997 1.00 43.04 H new ATOM 0 HB2 GLN A 7 -7.238 -3.902 -0.132 1.00 33.44 H new ATOM 0 HB3 GLN A 7 -8.693 -3.742 0.832 1.00 33.44 H new ATOM 0 HG2 GLN A 7 -8.577 -6.479 0.332 1.00 32.33 H new ATOM 0 HG3 GLN A 7 -6.890 -6.041 0.517 1.00 32.33 H new ATOM 0 HE21 GLN A 7 -9.783 -6.814 2.117 1.00 34.01 H new ATOM 0 HE22 GLN A 7 -9.306 -6.354 3.755 1.00 34.01 H new ATOM 99 N ALA A 8 -9.380 -2.598 -2.651 1.00 71.23 N ATOM 100 CA ALA A 8 -9.917 -1.308 -3.067 1.00 52.42 C ATOM 101 C ALA A 8 -10.328 -1.331 -4.535 1.00 32.40 C ATOM 102 O ALA A 8 -10.205 -0.330 -5.240 1.00 73.30 O ATOM 103 CB ALA A 8 -8.897 -0.207 -2.820 1.00 62.35 C ATOM 0 H ALA A 8 -8.782 -3.049 -3.343 1.00 71.23 H new ATOM 0 HA ALA A 8 -10.807 -1.104 -2.471 1.00 52.42 H new ATOM 0 HB1 ALA A 8 -9.312 0.750 -3.135 1.00 62.35 H new ATOM 0 HB2 ALA A 8 -8.656 -0.166 -1.758 1.00 62.35 H new ATOM 0 HB3 ALA A 8 -7.991 -0.415 -3.390 1.00 62.35 H new ATOM 109 N ARG A 9 -10.816 -2.480 -4.990 1.00 32.45 N ATOM 110 CA ARG A 9 -11.243 -2.635 -6.375 1.00 62.22 C ATOM 111 C ARG A 9 -10.090 -2.351 -7.334 1.00 54.43 C ATOM 112 O ARG A 9 -10.301 -1.884 -8.453 1.00 3.22 O ATOM 113 CB ARG A 9 -12.414 -1.698 -6.678 1.00 2.34 C ATOM 114 CG ARG A 9 -13.220 -2.106 -7.901 1.00 3.43 C ATOM 115 CD ARG A 9 -13.361 -0.954 -8.884 1.00 3.41 C ATOM 116 NE ARG A 9 -13.477 -1.422 -10.261 1.00 74.01 N ATOM 117 CZ ARG A 9 -13.981 -0.688 -11.247 1.00 63.54 C ATOM 118 NH1 ARG A 9 -14.411 0.543 -11.007 1.00 72.43 N ATOM 119 NH2 ARG A 9 -14.053 -1.183 -12.476 1.00 22.13 N ATOM 0 H ARG A 9 -10.926 -3.318 -4.419 1.00 32.45 H new ATOM 0 HA ARG A 9 -11.566 -3.667 -6.516 1.00 62.22 H new ATOM 0 HB2 ARG A 9 -13.075 -1.665 -5.812 1.00 2.34 H new ATOM 0 HB3 ARG A 9 -12.031 -0.688 -6.826 1.00 2.34 H new ATOM 0 HG2 ARG A 9 -12.735 -2.949 -8.393 1.00 3.43 H new ATOM 0 HG3 ARG A 9 -14.209 -2.444 -7.591 1.00 3.43 H new ATOM 0 HD2 ARG A 9 -14.240 -0.363 -8.627 1.00 3.41 H new ATOM 0 HD3 ARG A 9 -12.497 -0.295 -8.797 1.00 3.41 H new ATOM 0 HE ARG A 9 -13.153 -2.364 -10.479 1.00 74.01 H new ATOM 0 HH11 ARG A 9 -14.355 0.928 -10.064 1.00 72.43 H new ATOM 0 HH12 ARG A 9 -14.798 1.105 -11.765 1.00 72.43 H new ATOM 0 HH21 ARG A 9 -13.721 -2.129 -12.665 1.00 22.13 H new ATOM 0 HH22 ARG A 9 -14.440 -0.618 -13.232 1.00 22.13 H new ATOM 133 N GLY A 10 -8.871 -2.635 -6.888 1.00 1.24 N ATOM 134 CA GLY A 10 -7.703 -2.404 -7.717 1.00 55.12 C ATOM 135 C GLY A 10 -7.269 -0.952 -7.714 1.00 61.21 C ATOM 136 O GLY A 10 -6.621 -0.488 -8.652 1.00 52.11 O ATOM 0 H GLY A 10 -8.671 -3.022 -5.966 1.00 1.24 H new ATOM 0 HA2 GLY A 10 -6.881 -3.027 -7.363 1.00 55.12 H new ATOM 0 HA3 GLY A 10 -7.920 -2.713 -8.739 1.00 55.12 H new ATOM 140 N ALA A 11 -7.628 -0.231 -6.656 1.00 74.42 N ATOM 141 CA ALA A 11 -7.270 1.177 -6.535 1.00 4.21 C ATOM 142 C ALA A 11 -5.816 1.339 -6.107 1.00 5.44 C ATOM 143 O ALA A 11 -5.335 0.629 -5.222 1.00 64.44 O ATOM 144 CB ALA A 11 -8.195 1.873 -5.546 1.00 22.35 C ATOM 0 H ALA A 11 -8.166 -0.599 -5.871 1.00 74.42 H new ATOM 0 HA ALA A 11 -7.386 1.642 -7.514 1.00 4.21 H new ATOM 0 HB1 ALA A 11 -7.917 2.924 -5.465 1.00 22.35 H new ATOM 0 HB2 ALA A 11 -9.225 1.796 -5.895 1.00 22.35 H new ATOM 0 HB3 ALA A 11 -8.107 1.398 -4.569 1.00 22.35 H new ATOM 150 N LYS A 12 -5.118 2.277 -6.740 1.00 14.12 N ATOM 151 CA LYS A 12 -3.718 2.533 -6.424 1.00 74.01 C ATOM 152 C LYS A 12 -3.583 3.712 -5.466 1.00 34.41 C ATOM 153 O LYS A 12 -4.494 4.530 -5.340 1.00 55.15 O ATOM 154 CB LYS A 12 -2.928 2.810 -7.706 1.00 61.00 C ATOM 155 CG LYS A 12 -2.711 1.576 -8.565 1.00 71.24 C ATOM 156 CD LYS A 12 -2.813 1.904 -10.046 1.00 41.43 C ATOM 157 CE LYS A 12 -1.937 0.984 -10.882 1.00 11.20 C ATOM 158 NZ LYS A 12 -2.339 0.988 -12.316 1.00 62.12 N ATOM 0 H LYS A 12 -5.500 2.872 -7.475 1.00 14.12 H new ATOM 0 HA LYS A 12 -3.312 1.645 -5.938 1.00 74.01 H new ATOM 0 HB2 LYS A 12 -3.455 3.563 -8.292 1.00 61.00 H new ATOM 0 HB3 LYS A 12 -1.959 3.233 -7.441 1.00 61.00 H new ATOM 0 HG2 LYS A 12 -1.730 1.151 -8.352 1.00 71.24 H new ATOM 0 HG3 LYS A 12 -3.450 0.817 -8.307 1.00 71.24 H new ATOM 0 HD2 LYS A 12 -3.850 1.813 -10.369 1.00 41.43 H new ATOM 0 HD3 LYS A 12 -2.517 2.940 -10.212 1.00 41.43 H new ATOM 0 HE2 LYS A 12 -0.896 1.296 -10.796 1.00 11.20 H new ATOM 0 HE3 LYS A 12 -1.999 -0.031 -10.490 1.00 11.20 H new ATOM 0 HZ1 LYS A 12 -1.718 0.349 -12.852 1.00 62.12 H new ATOM 0 HZ2 LYS A 12 -3.324 0.666 -12.401 1.00 62.12 H new ATOM 0 HZ3 LYS A 12 -2.256 1.952 -12.697 1.00 62.12 H new ATOM 172 N CYS A 13 -2.440 3.793 -4.793 1.00 42.34 N ATOM 173 CA CYS A 13 -2.185 4.873 -3.847 1.00 24.01 C ATOM 174 C CYS A 13 -1.200 5.883 -4.427 1.00 75.35 C ATOM 175 O CYS A 13 -0.434 5.585 -5.343 1.00 35.41 O ATOM 176 CB CYS A 13 -1.639 4.309 -2.533 1.00 62.03 C ATOM 177 SG CYS A 13 -2.919 3.637 -1.424 1.00 24.11 S ATOM 0 H CYS A 13 -1.676 3.124 -4.885 1.00 42.34 H new ATOM 0 HA CYS A 13 -3.129 5.383 -3.653 1.00 24.01 H new ATOM 0 HB2 CYS A 13 -0.919 3.522 -2.759 1.00 62.03 H new ATOM 0 HB3 CYS A 13 -1.097 5.096 -2.010 1.00 62.03 H new ATOM 182 N PRO A 14 -1.220 7.108 -3.882 1.00 71.44 N ATOM 183 CA PRO A 14 -0.334 8.189 -4.329 1.00 34.13 C ATOM 184 C PRO A 14 1.122 7.938 -3.953 1.00 12.51 C ATOM 185 O PRO A 14 1.461 6.883 -3.419 1.00 22.02 O ATOM 186 CB PRO A 14 -0.873 9.417 -3.592 1.00 63.14 C ATOM 187 CG PRO A 14 -1.543 8.868 -2.381 1.00 44.51 C ATOM 188 CD PRO A 14 -2.107 7.534 -2.787 1.00 70.42 C ATOM 0 HA PRO A 14 -0.333 8.293 -5.414 1.00 34.13 H new ATOM 0 HB2 PRO A 14 -0.069 10.102 -3.323 1.00 63.14 H new ATOM 0 HB3 PRO A 14 -1.573 9.976 -4.213 1.00 63.14 H new ATOM 0 HG2 PRO A 14 -0.835 8.758 -1.559 1.00 44.51 H new ATOM 0 HG3 PRO A 14 -2.332 9.536 -2.035 1.00 44.51 H new ATOM 0 HD2 PRO A 14 -2.094 6.824 -1.960 1.00 70.42 H new ATOM 0 HD3 PRO A 14 -3.142 7.619 -3.118 1.00 70.42 H new ATOM 196 N ASN A 15 1.978 8.914 -4.236 1.00 43.32 N ATOM 197 CA ASN A 15 3.399 8.799 -3.926 1.00 13.03 C ATOM 198 C ASN A 15 3.656 9.060 -2.445 1.00 14.32 C ATOM 199 O ASN A 15 2.759 9.479 -1.712 1.00 21.11 O ATOM 200 CB ASN A 15 4.208 9.779 -4.777 1.00 1.43 C ATOM 201 CG ASN A 15 3.926 9.629 -6.259 1.00 13.24 C ATOM 202 OD1 ASN A 15 3.089 10.338 -6.818 1.00 2.20 O ATOM 203 ND2 ASN A 15 4.624 8.701 -6.903 1.00 70.35 N ATOM 0 H ASN A 15 1.713 9.794 -4.679 1.00 43.32 H new ATOM 0 HA ASN A 15 3.715 7.782 -4.157 1.00 13.03 H new ATOM 0 HB2 ASN A 15 3.979 10.799 -4.468 1.00 1.43 H new ATOM 0 HB3 ASN A 15 5.271 9.622 -4.595 1.00 1.43 H new ATOM 0 HD21 ASN A 15 4.476 8.553 -7.901 1.00 70.35 H new ATOM 0 HD22 ASN A 15 5.308 8.136 -6.399 1.00 70.35 H new ATOM 210 N CYS A 16 4.886 8.810 -2.011 1.00 31.33 N ATOM 211 CA CYS A 16 5.264 9.018 -0.619 1.00 3.11 C ATOM 212 C CYS A 16 4.524 8.047 0.296 1.00 34.15 C ATOM 213 O CYS A 16 4.532 8.197 1.519 1.00 63.53 O ATOM 214 CB CYS A 16 4.967 10.459 -0.197 1.00 32.15 C ATOM 215 SG CYS A 16 5.841 10.987 1.311 1.00 1.21 S ATOM 0 H CYS A 16 5.639 8.462 -2.604 1.00 31.33 H new ATOM 0 HA CYS A 16 6.334 8.833 -0.528 1.00 3.11 H new ATOM 0 HB2 CYS A 16 5.237 11.128 -1.014 1.00 32.15 H new ATOM 0 HB3 CYS A 16 3.894 10.566 -0.039 1.00 32.15 H new ATOM 220 N LEU A 17 3.884 7.048 -0.303 1.00 73.41 N ATOM 221 CA LEU A 17 3.139 6.050 0.456 1.00 52.11 C ATOM 222 C LEU A 17 3.451 4.643 -0.041 1.00 32.42 C ATOM 223 O LEU A 17 3.918 4.459 -1.166 1.00 51.20 O ATOM 224 CB LEU A 17 1.636 6.319 0.351 1.00 44.32 C ATOM 225 CG LEU A 17 0.766 5.699 1.445 1.00 2.41 C ATOM 226 CD1 LEU A 17 0.977 6.420 2.768 1.00 21.21 C ATOM 227 CD2 LEU A 17 -0.701 5.735 1.044 1.00 13.52 C ATOM 0 H LEU A 17 3.866 6.908 -1.313 1.00 73.41 H new ATOM 0 HA LEU A 17 3.443 6.122 1.500 1.00 52.11 H new ATOM 0 HB2 LEU A 17 1.479 7.398 0.357 1.00 44.32 H new ATOM 0 HB3 LEU A 17 1.288 5.952 -0.614 1.00 44.32 H new ATOM 0 HG LEU A 17 1.062 4.658 1.571 1.00 2.41 H new ATOM 0 HD11 LEU A 17 0.350 5.965 3.534 1.00 21.21 H new ATOM 0 HD12 LEU A 17 2.024 6.342 3.062 1.00 21.21 H new ATOM 0 HD13 LEU A 17 0.709 7.471 2.657 1.00 21.21 H new ATOM 0 HD21 LEU A 17 -1.305 5.290 1.834 1.00 13.52 H new ATOM 0 HD22 LEU A 17 -1.011 6.769 0.889 1.00 13.52 H new ATOM 0 HD23 LEU A 17 -0.840 5.173 0.121 1.00 13.52 H new ATOM 239 N CYS A 18 3.188 3.651 0.802 1.00 4.50 N ATOM 240 CA CYS A 18 3.439 2.259 0.450 1.00 31.13 C ATOM 241 C CYS A 18 2.157 1.436 0.537 1.00 43.30 C ATOM 242 O CYS A 18 1.392 1.557 1.495 1.00 64.12 O ATOM 243 CB CYS A 18 4.505 1.662 1.371 1.00 30.33 C ATOM 244 SG CYS A 18 6.085 2.570 1.366 1.00 31.31 S ATOM 0 H CYS A 18 2.800 3.786 1.736 1.00 4.50 H new ATOM 0 HA CYS A 18 3.799 2.230 -0.578 1.00 31.13 H new ATOM 0 HB2 CYS A 18 4.117 1.635 2.389 1.00 30.33 H new ATOM 0 HB3 CYS A 18 4.690 0.630 1.073 1.00 30.33 H new ATOM 249 N CYS A 19 1.929 0.598 -0.468 1.00 13.10 N ATOM 250 CA CYS A 19 0.740 -0.246 -0.507 1.00 2.21 C ATOM 251 C CYS A 19 1.073 -1.673 -0.083 1.00 13.12 C ATOM 252 O CYS A 19 1.722 -2.415 -0.818 1.00 34.31 O ATOM 253 CB CYS A 19 0.135 -0.246 -1.912 1.00 11.21 C ATOM 254 SG CYS A 19 -1.462 -1.114 -2.032 1.00 1.03 S ATOM 0 H CYS A 19 2.552 0.485 -1.267 1.00 13.10 H new ATOM 0 HA CYS A 19 0.011 0.161 0.194 1.00 2.21 H new ATOM 0 HB2 CYS A 19 0.002 0.785 -2.239 1.00 11.21 H new ATOM 0 HB3 CYS A 19 0.841 -0.710 -2.600 1.00 11.21 H new ATOM 259 N GLY A 20 0.622 -2.052 1.109 1.00 21.13 N ATOM 260 CA GLY A 20 0.881 -3.389 1.611 1.00 53.14 C ATOM 261 C GLY A 20 0.202 -4.460 0.781 1.00 15.11 C ATOM 262 O GLY A 20 -0.949 -4.303 0.371 1.00 2.14 O ATOM 0 H GLY A 20 0.081 -1.456 1.736 1.00 21.13 H new ATOM 0 HA2 GLY A 20 1.956 -3.568 1.621 1.00 53.14 H new ATOM 0 HA3 GLY A 20 0.536 -3.460 2.643 1.00 53.14 H new ATOM 266 N LYS A 21 0.915 -5.554 0.531 1.00 50.54 N ATOM 267 CA LYS A 21 0.374 -6.657 -0.255 1.00 43.02 C ATOM 268 C LYS A 21 -1.049 -6.991 0.182 1.00 31.33 C ATOM 269 O LYS A 21 -1.869 -7.431 -0.624 1.00 71.13 O ATOM 270 CB LYS A 21 1.266 -7.893 -0.117 1.00 13.11 C ATOM 271 CG LYS A 21 0.786 -9.083 -0.930 1.00 71.03 C ATOM 272 CD LYS A 21 0.103 -10.119 -0.053 1.00 12.22 C ATOM 273 CE LYS A 21 0.375 -11.532 -0.546 1.00 52.10 C ATOM 274 NZ LYS A 21 0.696 -12.458 0.575 1.00 61.42 N ATOM 0 H LYS A 21 1.869 -5.700 0.862 1.00 50.54 H new ATOM 0 HA LYS A 21 0.350 -6.349 -1.300 1.00 43.02 H new ATOM 0 HB2 LYS A 21 2.279 -7.636 -0.427 1.00 13.11 H new ATOM 0 HB3 LYS A 21 1.317 -8.178 0.934 1.00 13.11 H new ATOM 0 HG2 LYS A 21 0.093 -8.743 -1.700 1.00 71.03 H new ATOM 0 HG3 LYS A 21 1.633 -9.540 -1.442 1.00 71.03 H new ATOM 0 HD2 LYS A 21 0.454 -10.017 0.974 1.00 12.22 H new ATOM 0 HD3 LYS A 21 -0.972 -9.937 -0.042 1.00 12.22 H new ATOM 0 HE2 LYS A 21 -0.497 -11.903 -1.085 1.00 52.10 H new ATOM 0 HE3 LYS A 21 1.204 -11.517 -1.253 1.00 52.10 H new ATOM 0 HZ1 LYS A 21 0.875 -13.411 0.198 1.00 61.42 H new ATOM 0 HZ2 LYS A 21 1.543 -12.118 1.074 1.00 61.42 H new ATOM 0 HZ3 LYS A 21 -0.105 -12.493 1.237 1.00 61.42 H new ATOM 288 N TYR A 22 -1.334 -6.779 1.462 1.00 11.21 N ATOM 289 CA TYR A 22 -2.658 -7.059 2.006 1.00 20.50 C ATOM 290 C TYR A 22 -3.614 -5.901 1.738 1.00 64.44 C ATOM 291 O TYR A 22 -4.444 -5.558 2.579 1.00 21.11 O ATOM 292 CB TYR A 22 -2.568 -7.325 3.510 1.00 41.03 C ATOM 293 CG TYR A 22 -1.942 -8.657 3.854 1.00 32.30 C ATOM 294 CD1 TYR A 22 -0.562 -8.825 3.827 1.00 52.40 C ATOM 295 CD2 TYR A 22 -2.727 -9.747 4.204 1.00 55.23 C ATOM 296 CE1 TYR A 22 0.015 -10.040 4.141 1.00 31.44 C ATOM 297 CE2 TYR A 22 -2.159 -10.966 4.519 1.00 32.23 C ATOM 298 CZ TYR A 22 -0.788 -11.108 4.486 1.00 45.12 C ATOM 299 OH TYR A 22 -0.217 -12.321 4.798 1.00 51.15 O ATOM 0 H TYR A 22 -0.667 -6.415 2.142 1.00 11.21 H new ATOM 0 HA TYR A 22 -3.047 -7.948 1.509 1.00 20.50 H new ATOM 0 HB2 TYR A 22 -1.988 -6.529 3.977 1.00 41.03 H new ATOM 0 HB3 TYR A 22 -3.569 -7.283 3.938 1.00 41.03 H new ATOM 0 HD1 TYR A 22 0.069 -7.992 3.556 1.00 52.40 H new ATOM 0 HD2 TYR A 22 -3.801 -9.640 4.230 1.00 55.23 H new ATOM 0 HE1 TYR A 22 1.089 -10.154 4.117 1.00 31.44 H new ATOM 0 HE2 TYR A 22 -2.785 -11.803 4.790 1.00 32.23 H new ATOM 0 HH TYR A 22 -0.920 -12.966 5.019 1.00 51.15 H new ATOM 309 N GLY A 23 -3.489 -5.300 0.559 1.00 32.23 N ATOM 310 CA GLY A 23 -4.347 -4.186 0.199 1.00 41.42 C ATOM 311 C GLY A 23 -4.462 -3.161 1.310 1.00 75.23 C ATOM 312 O GLY A 23 -5.552 -2.667 1.598 1.00 75.04 O ATOM 0 H GLY A 23 -2.809 -5.565 -0.154 1.00 32.23 H new ATOM 0 HA2 GLY A 23 -3.955 -3.704 -0.697 1.00 41.42 H new ATOM 0 HA3 GLY A 23 -5.340 -4.561 -0.049 1.00 41.42 H new ATOM 316 N PHE A 24 -3.335 -2.841 1.936 1.00 65.33 N ATOM 317 CA PHE A 24 -3.314 -1.869 3.024 1.00 1.13 C ATOM 318 C PHE A 24 -2.228 -0.822 2.797 1.00 52.14 C ATOM 319 O PHE A 24 -1.039 -1.098 2.963 1.00 51.44 O ATOM 320 CB PHE A 24 -3.086 -2.576 4.362 1.00 4.11 C ATOM 321 CG PHE A 24 -3.512 -1.761 5.549 1.00 44.45 C ATOM 322 CD1 PHE A 24 -4.852 -1.482 5.771 1.00 72.40 C ATOM 323 CD2 PHE A 24 -2.573 -1.274 6.446 1.00 14.41 C ATOM 324 CE1 PHE A 24 -5.246 -0.731 6.862 1.00 13.24 C ATOM 325 CE2 PHE A 24 -2.962 -0.523 7.539 1.00 13.35 C ATOM 326 CZ PHE A 24 -4.301 -0.253 7.749 1.00 73.42 C ATOM 0 H PHE A 24 -2.424 -3.240 1.709 1.00 65.33 H new ATOM 0 HA PHE A 24 -4.280 -1.365 3.047 1.00 1.13 H new ATOM 0 HB2 PHE A 24 -3.632 -3.519 4.364 1.00 4.11 H new ATOM 0 HB3 PHE A 24 -2.028 -2.820 4.459 1.00 4.11 H new ATOM 0 HD1 PHE A 24 -5.596 -1.856 5.083 1.00 72.40 H new ATOM 0 HD2 PHE A 24 -1.525 -1.484 6.289 1.00 14.41 H new ATOM 0 HE1 PHE A 24 -6.293 -0.518 7.021 1.00 13.24 H new ATOM 0 HE2 PHE A 24 -2.220 -0.147 8.228 1.00 13.35 H new ATOM 0 HZ PHE A 24 -4.608 0.330 8.605 1.00 73.42 H new ATOM 336 N CYS A 25 -2.645 0.380 2.415 1.00 24.02 N ATOM 337 CA CYS A 25 -1.710 1.470 2.163 1.00 50.10 C ATOM 338 C CYS A 25 -1.419 2.244 3.446 1.00 63.05 C ATOM 339 O CYS A 25 -2.332 2.749 4.099 1.00 64.34 O ATOM 340 CB CYS A 25 -2.271 2.416 1.099 1.00 3.03 C ATOM 341 SG CYS A 25 -2.041 1.831 -0.610 1.00 1.10 S ATOM 0 H CYS A 25 -3.625 0.624 2.273 1.00 24.02 H new ATOM 0 HA CYS A 25 -0.777 1.039 1.800 1.00 50.10 H new ATOM 0 HB2 CYS A 25 -3.336 2.561 1.282 1.00 3.03 H new ATOM 0 HB3 CYS A 25 -1.794 3.390 1.206 1.00 3.03 H new ATOM 346 N GLY A 26 -0.141 2.334 3.800 1.00 1.43 N ATOM 347 CA GLY A 26 0.248 3.047 5.003 1.00 73.10 C ATOM 348 C GLY A 26 1.610 3.700 4.875 1.00 20.23 C ATOM 349 O GLY A 26 2.090 3.939 3.767 1.00 30.24 O ATOM 0 H GLY A 26 0.632 1.926 3.275 1.00 1.43 H new ATOM 0 HA2 GLY A 26 -0.498 3.810 5.227 1.00 73.10 H new ATOM 0 HA3 GLY A 26 0.258 2.355 5.845 1.00 73.10 H new ATOM 353 N SER A 27 2.235 3.989 6.011 1.00 44.34 N ATOM 354 CA SER A 27 3.548 4.624 6.022 1.00 3.33 C ATOM 355 C SER A 27 4.484 3.918 6.999 1.00 71.34 C ATOM 356 O SER A 27 4.134 2.892 7.579 1.00 3.32 O ATOM 357 CB SER A 27 3.420 6.102 6.397 1.00 70.42 C ATOM 358 OG SER A 27 4.617 6.806 6.109 1.00 0.33 O ATOM 0 H SER A 27 1.854 3.794 6.937 1.00 44.34 H new ATOM 0 HA SER A 27 3.971 4.546 5.020 1.00 3.33 H new ATOM 0 HB2 SER A 27 2.590 6.549 5.849 1.00 70.42 H new ATOM 0 HB3 SER A 27 3.187 6.193 7.458 1.00 70.42 H new ATOM 0 HG SER A 27 4.510 7.748 6.356 1.00 0.33 H new ATOM 364 N GLY A 28 5.677 4.479 7.175 1.00 30.32 N ATOM 365 CA GLY A 28 6.646 3.891 8.081 1.00 4.23 C ATOM 366 C GLY A 28 7.256 2.617 7.531 1.00 2.00 C ATOM 367 O GLY A 28 6.687 1.980 6.644 1.00 51.51 O ATOM 0 H GLY A 28 5.989 5.330 6.706 1.00 30.32 H new ATOM 0 HA2 GLY A 28 7.438 4.613 8.279 1.00 4.23 H new ATOM 0 HA3 GLY A 28 6.164 3.677 9.035 1.00 4.23 H new ATOM 371 N ASP A 29 8.419 2.246 8.055 1.00 21.34 N ATOM 372 CA ASP A 29 9.108 1.040 7.611 1.00 34.31 C ATOM 373 C ASP A 29 8.277 -0.203 7.912 1.00 11.04 C ATOM 374 O ASP A 29 8.522 -1.275 7.360 1.00 31.51 O ATOM 375 CB ASP A 29 10.475 0.930 8.286 1.00 22.53 C ATOM 376 CG ASP A 29 11.422 2.036 7.861 1.00 54.15 C ATOM 377 OD1 ASP A 29 11.300 3.159 8.394 1.00 1.33 O ATOM 378 OD2 ASP A 29 12.284 1.778 6.995 1.00 45.24 O ATOM 0 H ASP A 29 8.904 2.763 8.788 1.00 21.34 H new ATOM 0 HA ASP A 29 9.249 1.108 6.532 1.00 34.31 H new ATOM 0 HB2 ASP A 29 10.346 0.962 9.368 1.00 22.53 H new ATOM 0 HB3 ASP A 29 10.919 -0.036 8.046 1.00 22.53 H new ATOM 384 N ALA A 30 7.293 -0.052 8.793 1.00 31.44 N ATOM 385 CA ALA A 30 6.425 -1.162 9.167 1.00 71.03 C ATOM 386 C ALA A 30 5.668 -1.699 7.957 1.00 72.04 C ATOM 387 O ALA A 30 5.381 -2.893 7.872 1.00 63.30 O ATOM 388 CB ALA A 30 5.451 -0.727 10.252 1.00 30.13 C ATOM 0 H ALA A 30 7.077 0.828 9.261 1.00 31.44 H new ATOM 0 HA ALA A 30 7.050 -1.965 9.556 1.00 71.03 H new ATOM 0 HB1 ALA A 30 4.809 -1.565 10.522 1.00 30.13 H new ATOM 0 HB2 ALA A 30 6.007 -0.399 11.130 1.00 30.13 H new ATOM 0 HB3 ALA A 30 4.838 0.095 9.882 1.00 30.13 H new ATOM 394 N TYR A 31 5.346 -0.810 7.024 1.00 40.40 N ATOM 395 CA TYR A 31 4.618 -1.194 5.821 1.00 24.42 C ATOM 396 C TYR A 31 5.446 -0.909 4.570 1.00 10.55 C ATOM 397 O TYR A 31 5.175 -1.447 3.497 1.00 35.30 O ATOM 398 CB TYR A 31 3.285 -0.449 5.745 1.00 42.02 C ATOM 399 CG TYR A 31 2.352 -0.758 6.893 1.00 35.43 C ATOM 400 CD1 TYR A 31 1.821 -2.032 7.057 1.00 22.33 C ATOM 401 CD2 TYR A 31 1.999 0.221 7.813 1.00 31.32 C ATOM 402 CE1 TYR A 31 0.967 -2.321 8.105 1.00 12.11 C ATOM 403 CE2 TYR A 31 1.148 -0.059 8.864 1.00 53.15 C ATOM 404 CZ TYR A 31 0.634 -1.331 9.005 1.00 3.01 C ATOM 405 OH TYR A 31 -0.216 -1.613 10.050 1.00 60.13 O ATOM 0 H TYR A 31 5.578 0.182 7.078 1.00 40.40 H new ATOM 0 HA TYR A 31 4.424 -2.265 5.871 1.00 24.42 H new ATOM 0 HB2 TYR A 31 3.479 0.623 5.724 1.00 42.02 H new ATOM 0 HB3 TYR A 31 2.790 -0.702 4.807 1.00 42.02 H new ATOM 0 HD1 TYR A 31 2.080 -2.810 6.354 1.00 22.33 H new ATOM 0 HD2 TYR A 31 2.397 1.219 7.704 1.00 31.32 H new ATOM 0 HE1 TYR A 31 0.563 -3.316 8.218 1.00 12.11 H new ATOM 0 HE2 TYR A 31 0.886 0.714 9.572 1.00 53.15 H new ATOM 0 HH TYR A 31 -0.347 -0.807 10.592 1.00 60.13 H new ATOM 415 N CYS A 32 6.456 -0.059 4.719 1.00 54.32 N ATOM 416 CA CYS A 32 7.324 0.299 3.603 1.00 4.40 C ATOM 417 C CYS A 32 8.512 -0.655 3.511 1.00 50.04 C ATOM 418 O CYS A 32 9.093 -0.837 2.442 1.00 54.32 O ATOM 419 CB CYS A 32 7.822 1.738 3.759 1.00 31.11 C ATOM 420 SG CYS A 32 6.622 3.001 3.231 1.00 54.23 S ATOM 0 H CYS A 32 6.694 0.395 5.601 1.00 54.32 H new ATOM 0 HA CYS A 32 6.744 0.220 2.683 1.00 4.40 H new ATOM 0 HB2 CYS A 32 8.079 1.911 4.804 1.00 31.11 H new ATOM 0 HB3 CYS A 32 8.738 1.859 3.181 1.00 31.11 H new ATOM 425 N GLY A 33 8.866 -1.261 4.639 1.00 32.13 N ATOM 426 CA GLY A 33 9.982 -2.189 4.664 1.00 12.24 C ATOM 427 C GLY A 33 9.788 -3.356 3.714 1.00 44.33 C ATOM 428 O GLY A 33 8.676 -3.609 3.253 1.00 73.51 O ATOM 0 H GLY A 33 8.400 -1.126 5.536 1.00 32.13 H new ATOM 0 HA2 GLY A 33 10.897 -1.659 4.401 1.00 12.24 H new ATOM 0 HA3 GLY A 33 10.113 -2.568 5.678 1.00 12.24 H new ATOM 432 N ALA A 34 10.872 -4.066 3.423 1.00 23.30 N ATOM 433 CA ALA A 34 10.816 -5.211 2.523 1.00 4.53 C ATOM 434 C ALA A 34 10.284 -6.447 3.241 1.00 15.22 C ATOM 435 O ALA A 34 10.940 -6.994 4.125 1.00 5.13 O ATOM 436 CB ALA A 34 12.191 -5.490 1.937 1.00 64.22 C ATOM 0 H ALA A 34 11.800 -3.869 3.797 1.00 23.30 H new ATOM 0 HA ALA A 34 10.130 -4.970 1.711 1.00 4.53 H new ATOM 0 HB1 ALA A 34 12.134 -6.348 1.267 1.00 64.22 H new ATOM 0 HB2 ALA A 34 12.533 -4.617 1.381 1.00 64.22 H new ATOM 0 HB3 ALA A 34 12.893 -5.705 2.743 1.00 64.22 H new ATOM 442 N GLY A 35 9.087 -6.882 2.854 1.00 22.40 N ATOM 443 CA GLY A 35 8.488 -8.050 3.472 1.00 21.11 C ATOM 444 C GLY A 35 6.977 -8.057 3.351 1.00 12.01 C ATOM 445 O GLY A 35 6.349 -9.115 3.393 1.00 50.21 O ATOM 0 H GLY A 35 8.523 -6.446 2.124 1.00 22.40 H new ATOM 0 HA2 GLY A 35 8.891 -8.950 3.008 1.00 21.11 H new ATOM 0 HA3 GLY A 35 8.766 -8.083 4.526 1.00 21.11 H new ATOM 449 N SER A 36 6.390 -6.874 3.203 1.00 63.51 N ATOM 450 CA SER A 36 4.943 -6.747 3.082 1.00 31.13 C ATOM 451 C SER A 36 4.574 -5.694 2.041 1.00 24.12 C ATOM 452 O SER A 36 3.420 -5.278 1.944 1.00 54.24 O ATOM 453 CB SER A 36 4.327 -6.382 4.434 1.00 2.40 C ATOM 454 OG SER A 36 2.922 -6.563 4.420 1.00 55.22 O ATOM 0 H SER A 36 6.895 -5.989 3.164 1.00 63.51 H new ATOM 0 HA SER A 36 4.545 -7.708 2.757 1.00 31.13 H new ATOM 0 HB2 SER A 36 4.768 -6.999 5.217 1.00 2.40 H new ATOM 0 HB3 SER A 36 4.561 -5.345 4.676 1.00 2.40 H new ATOM 0 HG SER A 36 2.550 -6.172 3.602 1.00 55.22 H new ATOM 460 N CYS A 37 5.565 -5.266 1.266 1.00 15.25 N ATOM 461 CA CYS A 37 5.347 -4.261 0.232 1.00 21.30 C ATOM 462 C CYS A 37 4.972 -4.918 -1.094 1.00 63.04 C ATOM 463 O CYS A 37 5.594 -5.893 -1.511 1.00 33.23 O ATOM 464 CB CYS A 37 6.603 -3.405 0.053 1.00 50.23 C ATOM 465 SG CYS A 37 6.322 -1.860 -0.870 1.00 64.14 S ATOM 0 H CYS A 37 6.527 -5.599 1.334 1.00 15.25 H new ATOM 0 HA CYS A 37 4.522 -3.623 0.547 1.00 21.30 H new ATOM 0 HB2 CYS A 37 7.007 -3.161 1.036 1.00 50.23 H new ATOM 0 HB3 CYS A 37 7.360 -3.993 -0.465 1.00 50.23 H new ATOM 470 N GLN A 38 3.953 -4.372 -1.749 1.00 34.42 N ATOM 471 CA GLN A 38 3.495 -4.905 -3.027 1.00 53.34 C ATOM 472 C GLN A 38 3.491 -3.819 -4.099 1.00 12.02 C ATOM 473 O GLN A 38 4.068 -3.991 -5.172 1.00 75.43 O ATOM 474 CB GLN A 38 2.093 -5.500 -2.883 1.00 3.42 C ATOM 475 CG GLN A 38 1.505 -5.997 -4.194 1.00 23.52 C ATOM 476 CD GLN A 38 0.133 -5.417 -4.475 1.00 23.23 C ATOM 477 OE1 GLN A 38 -0.041 -4.623 -5.399 1.00 72.23 O ATOM 478 NE2 GLN A 38 -0.852 -5.813 -3.676 1.00 42.25 N ATOM 0 H GLN A 38 3.429 -3.562 -1.417 1.00 34.42 H new ATOM 0 HA GLN A 38 4.186 -5.691 -3.333 1.00 53.34 H new ATOM 0 HB2 GLN A 38 2.130 -6.327 -2.174 1.00 3.42 H new ATOM 0 HB3 GLN A 38 1.429 -4.746 -2.459 1.00 3.42 H new ATOM 0 HG2 GLN A 38 2.179 -5.739 -5.011 1.00 23.52 H new ATOM 0 HG3 GLN A 38 1.437 -7.085 -4.168 1.00 23.52 H new ATOM 0 HE21 GLN A 38 -0.663 -6.473 -2.922 1.00 42.25 H new ATOM 0 HE22 GLN A 38 -1.797 -5.457 -3.817 1.00 42.25 H new ATOM 487 N SER A 39 2.836 -2.702 -3.801 1.00 11.53 N ATOM 488 CA SER A 39 2.753 -1.590 -4.740 1.00 32.25 C ATOM 489 C SER A 39 3.181 -0.285 -4.076 1.00 54.02 C ATOM 490 O SER A 39 3.118 -0.149 -2.855 1.00 24.10 O ATOM 491 CB SER A 39 1.329 -1.457 -5.281 1.00 14.12 C ATOM 492 OG SER A 39 1.310 -0.725 -6.496 1.00 3.55 O ATOM 0 H SER A 39 2.355 -2.543 -2.916 1.00 11.53 H new ATOM 0 HA SER A 39 3.431 -1.795 -5.568 1.00 32.25 H new ATOM 0 HB2 SER A 39 0.904 -2.448 -5.443 1.00 14.12 H new ATOM 0 HB3 SER A 39 0.701 -0.958 -4.543 1.00 14.12 H new ATOM 0 HG SER A 39 0.421 -0.790 -6.903 1.00 3.55 H new ATOM 498 N GLN A 40 3.615 0.671 -4.891 1.00 64.44 N ATOM 499 CA GLN A 40 4.055 1.966 -4.383 1.00 15.52 C ATOM 500 C GLN A 40 5.198 1.800 -3.387 1.00 44.12 C ATOM 501 O GLN A 40 5.205 2.424 -2.325 1.00 22.21 O ATOM 502 CB GLN A 40 2.887 2.700 -3.720 1.00 71.41 C ATOM 503 CG GLN A 40 1.848 3.206 -4.707 1.00 35.22 C ATOM 504 CD GLN A 40 0.937 2.104 -5.211 1.00 54.02 C ATOM 505 OE1 GLN A 40 0.381 1.334 -4.427 1.00 24.42 O ATOM 506 NE2 GLN A 40 0.778 2.024 -6.527 1.00 52.33 N ATOM 0 H GLN A 40 3.672 0.574 -5.905 1.00 64.44 H new ATOM 0 HA GLN A 40 4.415 2.556 -5.226 1.00 15.52 H new ATOM 0 HB2 GLN A 40 2.404 2.030 -3.009 1.00 71.41 H new ATOM 0 HB3 GLN A 40 3.276 3.544 -3.150 1.00 71.41 H new ATOM 0 HG2 GLN A 40 1.246 3.980 -4.231 1.00 35.22 H new ATOM 0 HG3 GLN A 40 2.353 3.671 -5.554 1.00 35.22 H new ATOM 0 HE21 GLN A 40 1.258 2.683 -7.140 1.00 52.33 H new ATOM 0 HE22 GLN A 40 0.176 1.303 -6.925 1.00 52.33 H new ATOM 515 N CYS A 41 6.163 0.956 -3.736 1.00 55.23 N ATOM 516 CA CYS A 41 7.311 0.707 -2.873 1.00 75.23 C ATOM 517 C CYS A 41 8.342 1.826 -3.004 1.00 54.12 C ATOM 518 O CYS A 41 9.453 1.606 -3.485 1.00 71.51 O ATOM 519 CB CYS A 41 7.954 -0.636 -3.220 1.00 33.32 C ATOM 520 SG CYS A 41 6.955 -2.084 -2.744 1.00 22.11 S ATOM 0 H CYS A 41 6.173 0.433 -4.611 1.00 55.23 H new ATOM 0 HA CYS A 41 6.960 0.678 -1.842 1.00 75.23 H new ATOM 0 HB2 CYS A 41 8.138 -0.672 -4.294 1.00 33.32 H new ATOM 0 HB3 CYS A 41 8.925 -0.700 -2.728 1.00 33.32 H new ATOM 525 N ARG A 42 7.964 3.025 -2.572 1.00 15.23 N ATOM 526 CA ARG A 42 8.854 4.177 -2.641 1.00 31.23 C ATOM 527 C ARG A 42 8.329 5.322 -1.779 1.00 4.05 C ATOM 528 O ARG A 42 8.621 6.489 -2.035 1.00 62.00 O ATOM 529 CB ARG A 42 9.007 4.644 -4.090 1.00 0.31 C ATOM 530 CG ARG A 42 10.213 5.540 -4.317 1.00 22.21 C ATOM 531 CD ARG A 42 9.871 6.719 -5.215 1.00 21.44 C ATOM 532 NE ARG A 42 10.962 7.043 -6.130 1.00 61.12 N ATOM 533 CZ ARG A 42 11.192 6.387 -7.262 1.00 72.00 C ATOM 534 NH1 ARG A 42 10.412 5.375 -7.615 1.00 75.52 N ATOM 535 NH2 ARG A 42 12.204 6.742 -8.043 1.00 42.22 N ATOM 0 H ARG A 42 7.047 3.223 -2.171 1.00 15.23 H new ATOM 0 HA ARG A 42 9.829 3.875 -2.259 1.00 31.23 H new ATOM 0 HB2 ARG A 42 9.087 3.771 -4.738 1.00 0.31 H new ATOM 0 HB3 ARG A 42 8.106 5.180 -4.387 1.00 0.31 H new ATOM 0 HG2 ARG A 42 10.581 5.906 -3.359 1.00 22.21 H new ATOM 0 HG3 ARG A 42 11.019 4.960 -4.767 1.00 22.21 H new ATOM 0 HD2 ARG A 42 8.973 6.490 -5.788 1.00 21.44 H new ATOM 0 HD3 ARG A 42 9.643 7.589 -4.600 1.00 21.44 H new ATOM 0 HE ARG A 42 11.582 7.816 -5.886 1.00 61.12 H new ATOM 0 HH11 ARG A 42 9.633 5.099 -7.017 1.00 75.52 H new ATOM 0 HH12 ARG A 42 10.590 4.873 -8.485 1.00 75.52 H new ATOM 0 HH21 ARG A 42 12.807 7.520 -7.775 1.00 42.22 H new ATOM 0 HH22 ARG A 42 12.379 6.237 -8.912 1.00 42.22 H new ATOM 549 N GLY A 43 7.552 4.977 -0.756 1.00 63.14 N ATOM 550 CA GLY A 43 7.000 5.986 0.127 1.00 42.52 C ATOM 551 C GLY A 43 8.059 6.649 0.987 1.00 15.44 C ATOM 552 O GLY A 43 9.239 6.308 0.903 1.00 55.04 O ATOM 0 H GLY A 43 7.296 4.017 -0.524 1.00 63.14 H new ATOM 0 HA2 GLY A 43 6.492 6.745 -0.467 1.00 42.52 H new ATOM 0 HA3 GLY A 43 6.248 5.529 0.770 1.00 42.52 H new ATOM 556 N CYS A 44 7.637 7.598 1.814 1.00 4.32 N ATOM 557 CA CYS A 44 8.557 8.312 2.692 1.00 25.21 C ATOM 558 C CYS A 44 8.586 7.681 4.080 1.00 1.44 C ATOM 559 O CYS A 44 9.129 6.591 4.267 1.00 74.43 O ATOM 560 CB CYS A 44 8.156 9.784 2.797 1.00 1.20 C ATOM 561 SG CYS A 44 7.767 10.565 1.198 1.00 43.32 S ATOM 0 H CYS A 44 6.663 7.891 1.895 1.00 4.32 H new ATOM 0 HA CYS A 44 9.556 8.244 2.261 1.00 25.21 H new ATOM 0 HB2 CYS A 44 7.288 9.867 3.451 1.00 1.20 H new ATOM 0 HB3 CYS A 44 8.966 10.337 3.272 1.00 1.20 H new TER 566 CYS A 44