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= -0.215 X(o=-0.22,f=-0.27) USER MOD Single : A 7 GLN : amide:sc= -1.9 K(o=-1.9,f=-6!) 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=-0.22) 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= 0.117 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -45:sc= 0.274 USER MOD Single : A 38 GLN : amide:sc= -0.469 X(o=-0.47,f=-0.011) USER MOD Single : A 39 SER OG : rot 180:sc= -0.531 USER MOD Single : A 40 GLN : amide:sc= -0.433 K(o=-0.43,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.511 6.119 7.069 1.00 74.52 N ATOM 2 CA ALA A 1 -4.816 4.725 6.774 1.00 13.51 C ATOM 3 C ALA A 1 -5.763 4.609 5.584 1.00 31.25 C ATOM 4 O ALA A 1 -6.911 5.047 5.648 1.00 24.05 O ATOM 5 CB ALA A 1 -5.419 4.047 7.997 1.00 25.43 C ATOM 0 H1 ALA A 1 -3.865 6.168 7.883 1.00 74.52 H new ATOM 0 H2 ALA A 1 -4.060 6.558 6.241 1.00 74.52 H new ATOM 0 H3 ALA A 1 -5.390 6.627 7.294 1.00 74.52 H new ATOM 0 HA ALA A 1 -3.884 4.223 6.514 1.00 13.51 H new ATOM 0 HB1 ALA A 1 -5.642 3.006 7.763 1.00 25.43 H new ATOM 0 HB2 ALA A 1 -4.709 4.089 8.823 1.00 25.43 H new ATOM 0 HB3 ALA A 1 -6.338 4.560 8.281 1.00 25.43 H new ATOM 11 N GLN A 2 -5.272 4.016 4.500 1.00 42.44 N ATOM 12 CA GLN A 2 -6.076 3.845 3.295 1.00 22.05 C ATOM 13 C GLN A 2 -5.879 2.452 2.704 1.00 64.21 C ATOM 14 O GLN A 2 -4.796 1.874 2.798 1.00 4.01 O ATOM 15 CB GLN A 2 -5.710 4.908 2.258 1.00 74.31 C ATOM 16 CG GLN A 2 -4.213 5.068 2.052 1.00 32.12 C ATOM 17 CD GLN A 2 -3.698 6.413 2.526 1.00 54.52 C ATOM 18 OE1 GLN A 2 -2.999 6.502 3.535 1.00 43.14 O ATOM 19 NE2 GLN A 2 -4.045 7.470 1.799 1.00 12.42 N ATOM 0 H GLN A 2 -4.324 3.647 4.431 1.00 42.44 H new ATOM 0 HA GLN A 2 -7.125 3.960 3.568 1.00 22.05 H new ATOM 0 HB2 GLN A 2 -6.174 4.649 1.306 1.00 74.31 H new ATOM 0 HB3 GLN A 2 -6.130 5.865 2.567 1.00 74.31 H new ATOM 0 HG2 GLN A 2 -3.690 4.275 2.586 1.00 32.12 H new ATOM 0 HG3 GLN A 2 -3.981 4.947 0.994 1.00 32.12 H new ATOM 0 HE21 GLN A 2 -4.626 7.350 0.969 1.00 12.42 H new ATOM 0 HE22 GLN A 2 -3.730 8.401 2.071 1.00 12.42 H new ATOM 28 N ARG A 3 -6.933 1.920 2.094 1.00 10.14 N ATOM 29 CA ARG A 3 -6.877 0.594 1.489 1.00 65.25 C ATOM 30 C ARG A 3 -6.613 0.692 -0.011 1.00 62.43 C ATOM 31 O ARG A 3 -7.096 1.608 -0.679 1.00 23.03 O ATOM 32 CB ARG A 3 -8.183 -0.160 1.740 1.00 33.41 C ATOM 33 CG ARG A 3 -8.530 -0.306 3.213 1.00 61.12 C ATOM 34 CD ARG A 3 -9.500 -1.453 3.446 1.00 41.14 C ATOM 35 NE ARG A 3 -8.844 -2.610 4.049 1.00 33.12 N ATOM 36 CZ ARG A 3 -8.425 -2.644 5.309 1.00 31.00 C ATOM 37 NH1 ARG A 3 -8.594 -1.590 6.096 1.00 21.41 N ATOM 38 NH2 ARG A 3 -7.837 -3.735 5.784 1.00 41.34 N ATOM 0 H ARG A 3 -7.836 2.386 2.005 1.00 10.14 H new ATOM 0 HA ARG A 3 -6.055 0.046 1.950 1.00 65.25 H new ATOM 0 HB2 ARG A 3 -8.996 0.361 1.234 1.00 33.41 H new ATOM 0 HB3 ARG A 3 -8.112 -1.151 1.292 1.00 33.41 H new ATOM 0 HG2 ARG A 3 -7.619 -0.476 3.787 1.00 61.12 H new ATOM 0 HG3 ARG A 3 -8.969 0.623 3.578 1.00 61.12 H new ATOM 0 HD2 ARG A 3 -10.310 -1.117 4.094 1.00 41.14 H new ATOM 0 HD3 ARG A 3 -9.951 -1.745 2.497 1.00 41.14 H new ATOM 0 HE ARG A 3 -8.700 -3.438 3.471 1.00 33.12 H new ATOM 0 HH11 ARG A 3 -9.047 -0.751 5.734 1.00 21.41 H new ATOM 0 HH12 ARG A 3 -8.271 -1.619 7.063 1.00 21.41 H new ATOM 0 HH21 ARG A 3 -7.707 -4.548 5.181 1.00 41.34 H new ATOM 0 HH22 ARG A 3 -7.515 -3.761 6.752 1.00 41.34 H new ATOM 52 N CYS A 4 -5.844 -0.256 -0.535 1.00 24.24 N ATOM 53 CA CYS A 4 -5.514 -0.277 -1.955 1.00 52.21 C ATOM 54 C CYS A 4 -5.515 -1.705 -2.492 1.00 15.41 C ATOM 55 O CYS A 4 -5.873 -2.646 -1.784 1.00 62.34 O ATOM 56 CB CYS A 4 -4.148 0.368 -2.192 1.00 25.43 C ATOM 57 SG CYS A 4 -2.858 -0.173 -1.025 1.00 32.33 S ATOM 0 H CYS A 4 -5.437 -1.021 0.003 1.00 24.24 H new ATOM 0 HA CYS A 4 -6.275 0.293 -2.488 1.00 52.21 H new ATOM 0 HB2 CYS A 4 -3.822 0.142 -3.207 1.00 25.43 H new ATOM 0 HB3 CYS A 4 -4.253 1.451 -2.125 1.00 25.43 H new ATOM 62 N GLY A 5 -5.113 -1.859 -3.750 1.00 51.44 N ATOM 63 CA GLY A 5 -5.075 -3.175 -4.361 1.00 21.21 C ATOM 64 C GLY A 5 -6.453 -3.793 -4.491 1.00 22.24 C ATOM 65 O GLY A 5 -7.446 -3.085 -4.656 1.00 34.45 O ATOM 0 H GLY A 5 -4.813 -1.096 -4.357 1.00 51.44 H new ATOM 0 HA2 GLY A 5 -4.619 -3.101 -5.348 1.00 21.21 H new ATOM 0 HA3 GLY A 5 -4.441 -3.831 -3.765 1.00 21.21 H new ATOM 69 N ASP A 6 -6.513 -5.118 -4.417 1.00 33.34 N ATOM 70 CA ASP A 6 -7.780 -5.834 -4.528 1.00 63.52 C ATOM 71 C ASP A 6 -8.754 -5.383 -3.445 1.00 40.33 C ATOM 72 O ASP A 6 -9.966 -5.550 -3.580 1.00 71.15 O ATOM 73 CB ASP A 6 -7.548 -7.342 -4.428 1.00 35.24 C ATOM 74 CG ASP A 6 -8.669 -8.143 -5.062 1.00 21.31 C ATOM 75 OD1 ASP A 6 -9.783 -8.154 -4.498 1.00 55.44 O ATOM 76 OD2 ASP A 6 -8.432 -8.758 -6.122 1.00 53.03 O ATOM 0 H ASP A 6 -5.700 -5.718 -4.281 1.00 33.34 H new ATOM 0 HA ASP A 6 -8.215 -5.606 -5.501 1.00 63.52 H new ATOM 0 HB2 ASP A 6 -6.605 -7.595 -4.913 1.00 35.24 H new ATOM 0 HB3 ASP A 6 -7.452 -7.623 -3.379 1.00 35.24 H new ATOM 82 N GLN A 7 -8.217 -4.812 -2.372 1.00 30.22 N ATOM 83 CA GLN A 7 -9.040 -4.339 -1.266 1.00 5.42 C ATOM 84 C GLN A 7 -9.646 -2.976 -1.582 1.00 3.33 C ATOM 85 O GLN A 7 -10.392 -2.416 -0.778 1.00 34.51 O ATOM 86 CB GLN A 7 -8.209 -4.256 0.017 1.00 34.10 C ATOM 87 CG GLN A 7 -7.991 -5.603 0.687 1.00 3.31 C ATOM 88 CD GLN A 7 -7.293 -6.600 -0.217 1.00 61.04 C ATOM 89 OE1 GLN A 7 -6.065 -6.626 -0.301 1.00 43.21 O ATOM 90 NE2 GLN A 7 -8.074 -7.427 -0.901 1.00 50.34 N ATOM 0 H GLN A 7 -7.216 -4.666 -2.245 1.00 30.22 H new ATOM 0 HA GLN A 7 -9.852 -5.052 -1.120 1.00 5.42 H new ATOM 0 HB2 GLN A 7 -7.240 -3.814 -0.215 1.00 34.10 H new ATOM 0 HB3 GLN A 7 -8.705 -3.586 0.719 1.00 34.10 H new ATOM 0 HG2 GLN A 7 -7.399 -5.463 1.592 1.00 3.31 H new ATOM 0 HG3 GLN A 7 -8.954 -6.011 0.996 1.00 3.31 H new ATOM 0 HE21 GLN A 7 -9.088 -7.371 -0.801 1.00 50.34 H new ATOM 0 HE22 GLN A 7 -7.661 -8.119 -1.526 1.00 50.34 H new ATOM 99 N ALA A 8 -9.320 -2.447 -2.756 1.00 54.21 N ATOM 100 CA ALA A 8 -9.834 -1.150 -3.180 1.00 2.42 C ATOM 101 C ALA A 8 -10.227 -1.169 -4.653 1.00 0.11 C ATOM 102 O ALA A 8 -10.082 -0.170 -5.356 1.00 52.35 O ATOM 103 CB ALA A 8 -8.801 -0.064 -2.921 1.00 50.41 C ATOM 0 H ALA A 8 -8.702 -2.897 -3.431 1.00 54.21 H new ATOM 0 HA ALA A 8 -10.728 -0.933 -2.596 1.00 2.42 H new ATOM 0 HB1 ALA A 8 -9.197 0.899 -3.242 1.00 50.41 H new ATOM 0 HB2 ALA A 8 -8.573 -0.026 -1.856 1.00 50.41 H new ATOM 0 HB3 ALA A 8 -7.892 -0.286 -3.479 1.00 50.41 H new ATOM 109 N ARG A 9 -10.724 -2.313 -5.113 1.00 73.13 N ATOM 110 CA ARG A 9 -11.136 -2.462 -6.504 1.00 42.45 C ATOM 111 C ARG A 9 -9.969 -2.193 -7.449 1.00 1.52 C ATOM 112 O ARG A 9 -10.160 -1.726 -8.570 1.00 44.04 O ATOM 113 CB ARG A 9 -12.292 -1.511 -6.820 1.00 11.14 C ATOM 114 CG ARG A 9 -13.087 -1.909 -8.053 1.00 53.55 C ATOM 115 CD ARG A 9 -14.585 -1.872 -7.785 1.00 61.51 C ATOM 116 NE ARG A 9 -15.360 -1.826 -9.022 1.00 34.23 N ATOM 117 CZ ARG A 9 -15.557 -2.880 -9.806 1.00 2.21 C ATOM 118 NH1 ARG A 9 -15.037 -4.056 -9.484 1.00 1.25 N ATOM 119 NH2 ARG A 9 -16.274 -2.759 -10.915 1.00 14.22 N ATOM 0 H ARG A 9 -10.851 -3.149 -4.543 1.00 73.13 H new ATOM 0 HA ARG A 9 -11.469 -3.490 -6.650 1.00 42.45 H new ATOM 0 HB2 ARG A 9 -12.963 -1.471 -5.962 1.00 11.14 H new ATOM 0 HB3 ARG A 9 -11.896 -0.505 -6.962 1.00 11.14 H new ATOM 0 HG2 ARG A 9 -12.846 -1.236 -8.876 1.00 53.55 H new ATOM 0 HG3 ARG A 9 -12.797 -2.912 -8.367 1.00 53.55 H new ATOM 0 HD2 ARG A 9 -14.872 -2.752 -7.209 1.00 61.51 H new ATOM 0 HD3 ARG A 9 -14.823 -1.000 -7.175 1.00 61.51 H new ATOM 0 HE ARG A 9 -15.773 -0.935 -9.299 1.00 34.23 H new ATOM 0 HH11 ARG A 9 -14.484 -4.153 -8.632 1.00 1.25 H new ATOM 0 HH12 ARG A 9 -15.190 -4.864 -10.088 1.00 1.25 H new ATOM 0 HH21 ARG A 9 -16.675 -1.856 -11.167 1.00 14.22 H new ATOM 0 HH22 ARG A 9 -16.424 -3.569 -11.516 1.00 14.22 H new ATOM 133 N GLY A 10 -8.759 -2.491 -6.985 1.00 12.11 N ATOM 134 CA GLY A 10 -7.578 -2.274 -7.801 1.00 55.13 C ATOM 135 C GLY A 10 -7.126 -0.828 -7.794 1.00 50.42 C ATOM 136 O GLY A 10 -6.462 -0.373 -8.725 1.00 4.31 O ATOM 0 H GLY A 10 -8.575 -2.878 -6.059 1.00 12.11 H new ATOM 0 HA2 GLY A 10 -6.768 -2.906 -7.438 1.00 55.13 H new ATOM 0 HA3 GLY A 10 -7.787 -2.581 -8.826 1.00 55.13 H new ATOM 140 N ALA A 11 -7.488 -0.102 -6.741 1.00 4.22 N ATOM 141 CA ALA A 11 -7.114 1.302 -6.615 1.00 73.02 C ATOM 142 C ALA A 11 -5.662 1.447 -6.177 1.00 21.54 C ATOM 143 O ALA A 11 -5.180 0.696 -5.328 1.00 32.41 O ATOM 144 CB ALA A 11 -8.037 2.007 -5.633 1.00 44.13 C ATOM 0 H ALA A 11 -8.040 -0.463 -5.963 1.00 4.22 H new ATOM 0 HA ALA A 11 -7.218 1.769 -7.594 1.00 73.02 H new ATOM 0 HB1 ALA A 11 -7.747 3.054 -5.548 1.00 44.13 H new ATOM 0 HB2 ALA A 11 -9.065 1.943 -5.990 1.00 44.13 H new ATOM 0 HB3 ALA A 11 -7.962 1.530 -4.656 1.00 44.13 H new ATOM 150 N LYS A 12 -4.966 2.416 -6.762 1.00 1.43 N ATOM 151 CA LYS A 12 -3.567 2.661 -6.431 1.00 34.35 C ATOM 152 C LYS A 12 -3.433 3.827 -5.459 1.00 60.20 C ATOM 153 O LYS A 12 -4.339 4.652 -5.334 1.00 31.32 O ATOM 154 CB LYS A 12 -2.764 2.948 -7.703 1.00 15.44 C ATOM 155 CG LYS A 12 -2.653 1.754 -8.635 1.00 34.12 C ATOM 156 CD LYS A 12 -1.586 1.970 -9.694 1.00 22.54 C ATOM 157 CE LYS A 12 -1.955 1.292 -11.005 1.00 71.12 C ATOM 158 NZ LYS A 12 -1.172 1.834 -12.150 1.00 22.11 N ATOM 0 H LYS A 12 -5.348 3.045 -7.468 1.00 1.43 H new ATOM 0 HA LYS A 12 -3.171 1.766 -5.952 1.00 34.35 H new ATOM 0 HB2 LYS A 12 -3.231 3.774 -8.239 1.00 15.44 H new ATOM 0 HB3 LYS A 12 -1.762 3.275 -7.424 1.00 15.44 H new ATOM 0 HG2 LYS A 12 -2.417 0.861 -8.057 1.00 34.12 H new ATOM 0 HG3 LYS A 12 -3.615 1.577 -9.117 1.00 34.12 H new ATOM 0 HD2 LYS A 12 -1.450 3.038 -9.862 1.00 22.54 H new ATOM 0 HD3 LYS A 12 -0.633 1.579 -9.337 1.00 22.54 H new ATOM 0 HE2 LYS A 12 -1.780 0.219 -10.921 1.00 71.12 H new ATOM 0 HE3 LYS A 12 -3.019 1.427 -11.197 1.00 71.12 H new ATOM 0 HZ1 LYS A 12 -1.453 1.346 -13.024 1.00 22.11 H new ATOM 0 HZ2 LYS A 12 -1.358 2.853 -12.247 1.00 22.11 H new ATOM 0 HZ3 LYS A 12 -0.157 1.682 -11.980 1.00 22.11 H new ATOM 172 N CYS A 13 -2.297 3.892 -4.772 1.00 52.35 N ATOM 173 CA CYS A 13 -2.044 4.959 -3.811 1.00 52.10 C ATOM 174 C CYS A 13 -1.047 5.969 -4.370 1.00 62.41 C ATOM 175 O CYS A 13 -0.275 5.677 -5.285 1.00 52.35 O ATOM 176 CB CYS A 13 -1.515 4.376 -2.499 1.00 72.11 C ATOM 177 SG CYS A 13 -2.810 3.704 -1.409 1.00 43.30 S ATOM 0 H CYS A 13 -1.537 3.218 -4.863 1.00 52.35 H new ATOM 0 HA CYS A 13 -2.986 5.473 -3.619 1.00 52.10 H new ATOM 0 HB2 CYS A 13 -0.801 3.585 -2.727 1.00 72.11 H new ATOM 0 HB3 CYS A 13 -0.970 5.153 -1.962 1.00 72.11 H new ATOM 182 N PRO A 14 -1.060 7.187 -3.809 1.00 54.13 N ATOM 183 CA PRO A 14 -0.163 8.265 -4.234 1.00 71.44 C ATOM 184 C PRO A 14 1.289 7.997 -3.850 1.00 75.42 C ATOM 185 O PRO A 14 1.614 6.936 -3.321 1.00 45.52 O ATOM 186 CB PRO A 14 -0.696 9.488 -3.485 1.00 53.42 C ATOM 187 CG PRO A 14 -1.381 8.928 -2.286 1.00 43.41 C ATOM 188 CD PRO A 14 -1.952 7.606 -2.715 1.00 11.12 C ATOM 0 HA PRO A 14 -0.154 8.383 -5.318 1.00 71.44 H new ATOM 0 HB2 PRO A 14 0.112 10.162 -3.201 1.00 53.42 H new ATOM 0 HB3 PRO A 14 -1.386 10.062 -4.104 1.00 53.42 H new ATOM 0 HG2 PRO A 14 -0.681 8.801 -1.460 1.00 43.41 H new ATOM 0 HG3 PRO A 14 -2.167 9.598 -1.937 1.00 43.41 H new ATOM 0 HD2 PRO A 14 -1.952 6.884 -1.898 1.00 11.12 H new ATOM 0 HD3 PRO A 14 -2.983 7.705 -3.053 1.00 11.12 H new ATOM 196 N ASN A 15 2.156 8.967 -4.122 1.00 3.14 N ATOM 197 CA ASN A 15 3.574 8.835 -3.804 1.00 12.32 C ATOM 198 C ASN A 15 3.825 9.090 -2.321 1.00 1.43 C ATOM 199 O ASN A 15 2.930 9.521 -1.593 1.00 15.01 O ATOM 200 CB ASN A 15 4.399 9.808 -4.648 1.00 1.32 C ATOM 201 CG ASN A 15 4.186 9.609 -6.136 1.00 13.20 C ATOM 202 OD1 ASN A 15 4.115 8.478 -6.618 1.00 54.11 O ATOM 203 ND2 ASN A 15 4.082 10.709 -6.871 1.00 53.41 N ATOM 0 H ASN A 15 1.902 9.852 -4.561 1.00 3.14 H new ATOM 0 HA ASN A 15 3.880 7.815 -4.035 1.00 12.32 H new ATOM 0 HB2 ASN A 15 4.135 10.831 -4.380 1.00 1.32 H new ATOM 0 HB3 ASN A 15 5.456 9.680 -4.415 1.00 1.32 H new ATOM 0 HD21 ASN A 15 3.937 10.638 -7.878 1.00 53.41 H new ATOM 0 HD22 ASN A 15 4.147 11.626 -6.429 1.00 53.41 H new ATOM 210 N CYS A 16 5.049 8.822 -1.880 1.00 42.54 N ATOM 211 CA CYS A 16 5.420 9.023 -0.483 1.00 34.51 C ATOM 212 C CYS A 16 4.655 8.065 0.425 1.00 14.50 C ATOM 213 O CYS A 16 4.650 8.222 1.647 1.00 3.24 O ATOM 214 CB CYS A 16 5.149 10.469 -0.065 1.00 1.51 C ATOM 215 SG CYS A 16 6.029 10.983 1.445 1.00 11.12 S ATOM 0 H CYS A 16 5.801 8.465 -2.469 1.00 42.54 H new ATOM 0 HA CYS A 16 6.486 8.818 -0.382 1.00 34.51 H new ATOM 0 HB2 CYS A 16 5.434 11.132 -0.882 1.00 1.51 H new ATOM 0 HB3 CYS A 16 4.078 10.597 0.090 1.00 1.51 H new ATOM 220 N LEU A 17 4.008 7.075 -0.179 1.00 24.03 N ATOM 221 CA LEU A 17 3.238 6.091 0.576 1.00 71.51 C ATOM 222 C LEU A 17 3.552 4.675 0.102 1.00 41.03 C ATOM 223 O LEU A 17 4.053 4.476 -1.005 1.00 31.43 O ATOM 224 CB LEU A 17 1.741 6.368 0.434 1.00 42.40 C ATOM 225 CG LEU A 17 0.842 5.766 1.514 1.00 2.32 C ATOM 226 CD1 LEU A 17 1.066 6.465 2.846 1.00 53.21 C ATOM 227 CD2 LEU A 17 -0.620 5.857 1.103 1.00 35.43 C ATOM 0 H LEU A 17 4.001 6.932 -1.189 1.00 24.03 H new ATOM 0 HA LEU A 17 3.518 6.174 1.626 1.00 71.51 H new ATOM 0 HB2 LEU A 17 1.591 7.448 0.425 1.00 42.40 H new ATOM 0 HB3 LEU A 17 1.413 5.992 -0.535 1.00 42.40 H new ATOM 0 HG LEU A 17 1.102 4.714 1.630 1.00 2.32 H new ATOM 0 HD11 LEU A 17 0.417 6.023 3.602 1.00 53.21 H new ATOM 0 HD12 LEU A 17 2.107 6.349 3.147 1.00 53.21 H new ATOM 0 HD13 LEU A 17 0.834 7.525 2.744 1.00 53.21 H new ATOM 0 HD21 LEU A 17 -1.245 5.424 1.884 1.00 35.43 H new ATOM 0 HD22 LEU A 17 -0.893 6.902 0.958 1.00 35.43 H new ATOM 0 HD23 LEU A 17 -0.771 5.310 0.172 1.00 35.43 H new ATOM 239 N CYS A 18 3.251 3.694 0.946 1.00 52.04 N ATOM 240 CA CYS A 18 3.498 2.296 0.615 1.00 40.13 C ATOM 241 C CYS A 18 2.205 1.487 0.669 1.00 74.43 C ATOM 242 O CYS A 18 1.412 1.626 1.601 1.00 14.32 O ATOM 243 CB CYS A 18 4.528 1.698 1.574 1.00 14.23 C ATOM 244 SG CYS A 18 6.123 2.577 1.598 1.00 70.35 S ATOM 0 H CYS A 18 2.835 3.842 1.866 1.00 52.04 H new ATOM 0 HA CYS A 18 3.890 2.253 -0.401 1.00 40.13 H new ATOM 0 HB2 CYS A 18 4.112 1.696 2.581 1.00 14.23 H new ATOM 0 HB3 CYS A 18 4.703 0.658 1.299 1.00 14.23 H new ATOM 249 N CYS A 19 2.000 0.643 -0.335 1.00 34.30 N ATOM 250 CA CYS A 19 0.804 -0.189 -0.404 1.00 20.43 C ATOM 251 C CYS A 19 1.112 -1.620 0.024 1.00 32.44 C ATOM 252 O CYS A 19 1.792 -2.360 -0.687 1.00 22.21 O ATOM 253 CB CYS A 19 0.233 -0.181 -1.824 1.00 10.44 C ATOM 254 SG CYS A 19 -1.367 -1.038 -1.986 1.00 24.14 S ATOM 0 H CYS A 19 2.647 0.516 -1.113 1.00 34.30 H new ATOM 0 HA CYS A 19 0.064 0.225 0.281 1.00 20.43 H new ATOM 0 HB2 CYS A 19 0.115 0.852 -2.151 1.00 10.44 H new ATOM 0 HB3 CYS A 19 0.953 -0.648 -2.496 1.00 10.44 H new ATOM 259 N GLY A 20 0.606 -2.005 1.191 1.00 1.33 N ATOM 260 CA GLY A 20 0.837 -3.347 1.695 1.00 20.22 C ATOM 261 C GLY A 20 0.166 -4.409 0.847 1.00 73.05 C ATOM 262 O GLY A 20 -0.974 -4.237 0.412 1.00 21.14 O ATOM 0 H GLY A 20 0.040 -1.412 1.797 1.00 1.33 H new ATOM 0 HA2 GLY A 20 1.909 -3.539 1.730 1.00 20.22 H new ATOM 0 HA3 GLY A 20 0.467 -3.416 2.718 1.00 20.22 H new ATOM 266 N LYS A 21 0.873 -5.508 0.608 1.00 55.30 N ATOM 267 CA LYS A 21 0.339 -6.602 -0.195 1.00 63.02 C ATOM 268 C LYS A 21 -1.095 -6.926 0.213 1.00 31.34 C ATOM 269 O LYS A 21 -1.902 -7.359 -0.611 1.00 45.22 O ATOM 270 CB LYS A 21 1.217 -7.847 -0.046 1.00 44.33 C ATOM 271 CG LYS A 21 0.675 -9.064 -0.775 1.00 60.53 C ATOM 272 CD LYS A 21 0.183 -10.123 0.197 1.00 35.21 C ATOM 273 CE LYS A 21 -0.460 -11.292 -0.533 1.00 30.12 C ATOM 274 NZ LYS A 21 0.316 -12.551 -0.355 1.00 10.13 N ATOM 0 H LYS A 21 1.818 -5.665 0.959 1.00 55.30 H new ATOM 0 HA LYS A 21 0.339 -6.288 -1.239 1.00 63.02 H new ATOM 0 HB2 LYS A 21 2.216 -7.624 -0.421 1.00 44.33 H new ATOM 0 HB3 LYS A 21 1.320 -8.084 1.013 1.00 44.33 H new ATOM 0 HG2 LYS A 21 -0.142 -8.763 -1.430 1.00 60.53 H new ATOM 0 HG3 LYS A 21 1.454 -9.486 -1.410 1.00 60.53 H new ATOM 0 HD2 LYS A 21 1.018 -10.483 0.798 1.00 35.21 H new ATOM 0 HD3 LYS A 21 -0.538 -9.681 0.885 1.00 35.21 H new ATOM 0 HE2 LYS A 21 -1.476 -11.436 -0.164 1.00 30.12 H new ATOM 0 HE3 LYS A 21 -0.536 -11.059 -1.595 1.00 30.12 H new ATOM 0 HZ1 LYS A 21 -0.154 -13.324 -0.867 1.00 10.13 H new ATOM 0 HZ2 LYS A 21 1.278 -12.422 -0.730 1.00 10.13 H new ATOM 0 HZ3 LYS A 21 0.367 -12.787 0.657 1.00 10.13 H new ATOM 288 N TYR A 22 -1.405 -6.714 1.487 1.00 34.32 N ATOM 289 CA TYR A 22 -2.741 -6.985 2.004 1.00 34.10 C ATOM 290 C TYR A 22 -3.681 -5.816 1.724 1.00 41.13 C ATOM 291 O TYR A 22 -4.527 -5.473 2.550 1.00 34.43 O ATOM 292 CB TYR A 22 -2.684 -7.259 3.507 1.00 12.33 C ATOM 293 CG TYR A 22 -1.976 -8.548 3.861 1.00 60.22 C ATOM 294 CD1 TYR A 22 -2.586 -9.779 3.650 1.00 73.31 C ATOM 295 CD2 TYR A 22 -0.699 -8.536 4.408 1.00 72.23 C ATOM 296 CE1 TYR A 22 -1.944 -10.958 3.972 1.00 12.14 C ATOM 297 CE2 TYR A 22 -0.049 -9.710 4.731 1.00 1.43 C ATOM 298 CZ TYR A 22 -0.675 -10.920 4.512 1.00 50.24 C ATOM 299 OH TYR A 22 -0.031 -12.092 4.834 1.00 43.51 O ATOM 0 H TYR A 22 -0.749 -6.355 2.181 1.00 34.32 H new ATOM 0 HA TYR A 22 -3.127 -7.868 1.495 1.00 34.10 H new ATOM 0 HB2 TYR A 22 -2.178 -6.429 4.000 1.00 12.33 H new ATOM 0 HB3 TYR A 22 -3.700 -7.292 3.901 1.00 12.33 H new ATOM 0 HD1 TYR A 22 -3.579 -9.814 3.227 1.00 73.31 H new ATOM 0 HD2 TYR A 22 -0.206 -7.591 4.584 1.00 72.23 H new ATOM 0 HE1 TYR A 22 -2.433 -11.906 3.802 1.00 12.14 H new ATOM 0 HE2 TYR A 22 0.945 -9.682 5.153 1.00 1.43 H new ATOM 0 HH TYR A 22 0.854 -11.888 5.202 1.00 43.51 H new ATOM 309 N GLY A 23 -3.525 -5.208 0.552 1.00 52.23 N ATOM 310 CA GLY A 23 -4.367 -4.083 0.182 1.00 5.14 C ATOM 311 C GLY A 23 -4.489 -3.061 1.295 1.00 2.32 C ATOM 312 O GLY A 23 -5.579 -2.557 1.568 1.00 73.21 O ATOM 0 H GLY A 23 -2.832 -5.473 -0.148 1.00 52.23 H new ATOM 0 HA2 GLY A 23 -3.956 -3.602 -0.706 1.00 5.14 H new ATOM 0 HA3 GLY A 23 -5.359 -4.447 -0.083 1.00 5.14 H new ATOM 316 N PHE A 24 -3.369 -2.755 1.941 1.00 43.22 N ATOM 317 CA PHE A 24 -3.356 -1.788 3.033 1.00 71.11 C ATOM 318 C PHE A 24 -2.253 -0.753 2.829 1.00 61.24 C ATOM 319 O PHE A 24 -1.072 -1.041 3.023 1.00 43.14 O ATOM 320 CB PHE A 24 -3.161 -2.501 4.372 1.00 23.24 C ATOM 321 CG PHE A 24 -3.452 -1.632 5.562 1.00 43.24 C ATOM 322 CD1 PHE A 24 -4.737 -1.174 5.804 1.00 53.51 C ATOM 323 CD2 PHE A 24 -2.441 -1.273 6.439 1.00 50.01 C ATOM 324 CE1 PHE A 24 -5.008 -0.374 6.898 1.00 61.03 C ATOM 325 CE2 PHE A 24 -2.706 -0.472 7.534 1.00 23.34 C ATOM 326 CZ PHE A 24 -3.991 -0.023 7.764 1.00 5.22 C ATOM 0 H PHE A 24 -2.459 -3.162 1.728 1.00 43.22 H new ATOM 0 HA PHE A 24 -4.317 -1.273 3.041 1.00 71.11 H new ATOM 0 HB2 PHE A 24 -3.808 -3.378 4.405 1.00 23.24 H new ATOM 0 HB3 PHE A 24 -2.134 -2.860 4.437 1.00 23.24 H new ATOM 0 HD1 PHE A 24 -5.536 -1.445 5.130 1.00 53.51 H new ATOM 0 HD2 PHE A 24 -1.434 -1.623 6.265 1.00 50.01 H new ATOM 0 HE1 PHE A 24 -6.014 -0.024 7.075 1.00 61.03 H new ATOM 0 HE2 PHE A 24 -1.909 -0.198 8.209 1.00 23.34 H new ATOM 0 HZ PHE A 24 -4.201 0.602 8.620 1.00 5.22 H new ATOM 336 N CYS A 25 -2.648 0.454 2.437 1.00 31.50 N ATOM 337 CA CYS A 25 -1.695 1.533 2.204 1.00 10.22 C ATOM 338 C CYS A 25 -1.422 2.303 3.493 1.00 30.14 C ATOM 339 O CYS A 25 -2.341 2.817 4.128 1.00 62.13 O ATOM 340 CB CYS A 25 -2.223 2.485 1.131 1.00 60.14 C ATOM 341 SG CYS A 25 -1.965 1.899 -0.575 1.00 23.10 S ATOM 0 H CYS A 25 -3.622 0.709 2.274 1.00 31.50 H new ATOM 0 HA CYS A 25 -0.760 1.091 1.859 1.00 10.22 H new ATOM 0 HB2 CYS A 25 -3.289 2.642 1.293 1.00 60.14 H new ATOM 0 HB3 CYS A 25 -1.737 3.453 1.249 1.00 60.14 H new ATOM 346 N GLY A 26 -0.149 2.376 3.873 1.00 43.35 N ATOM 347 CA GLY A 26 0.223 3.085 5.084 1.00 41.35 C ATOM 348 C GLY A 26 1.596 3.722 4.985 1.00 13.22 C ATOM 349 O GLY A 26 2.096 3.965 3.887 1.00 54.33 O ATOM 0 H GLY A 26 0.630 1.957 3.365 1.00 43.35 H new ATOM 0 HA2 GLY A 26 -0.518 3.857 5.292 1.00 41.35 H new ATOM 0 HA3 GLY A 26 0.207 2.393 5.926 1.00 41.35 H new ATOM 353 N SER A 27 2.205 3.993 6.135 1.00 32.12 N ATOM 354 CA SER A 27 3.525 4.609 6.172 1.00 4.00 C ATOM 355 C SER A 27 4.434 3.888 7.163 1.00 14.52 C ATOM 356 O SER A 27 4.060 2.863 7.733 1.00 62.22 O ATOM 357 CB SER A 27 3.411 6.088 6.552 1.00 34.32 C ATOM 358 OG SER A 27 4.621 6.777 6.289 1.00 2.44 O ATOM 0 H SER A 27 1.805 3.796 7.052 1.00 32.12 H new ATOM 0 HA SER A 27 3.964 4.529 5.177 1.00 4.00 H new ATOM 0 HB2 SER A 27 2.597 6.549 5.992 1.00 34.32 H new ATOM 0 HB3 SER A 27 3.161 6.177 7.609 1.00 34.32 H new ATOM 0 HG SER A 27 4.522 7.719 6.539 1.00 2.44 H new ATOM 364 N GLY A 28 5.631 4.431 7.363 1.00 1.14 N ATOM 365 CA GLY A 28 6.576 3.826 8.285 1.00 54.54 C ATOM 366 C GLY A 28 7.188 2.553 7.735 1.00 52.15 C ATOM 367 O GLY A 28 6.630 1.928 6.834 1.00 22.41 O ATOM 0 H GLY A 28 5.964 5.279 6.903 1.00 1.14 H new ATOM 0 HA2 GLY A 28 7.369 4.540 8.508 1.00 54.54 H new ATOM 0 HA3 GLY A 28 6.071 3.606 9.226 1.00 54.54 H new ATOM 371 N ASP A 29 8.339 2.171 8.278 1.00 52.54 N ATOM 372 CA ASP A 29 9.028 0.964 7.836 1.00 64.22 C ATOM 373 C ASP A 29 8.185 -0.276 8.113 1.00 4.23 C ATOM 374 O ASP A 29 8.426 -1.343 7.547 1.00 44.55 O ATOM 375 CB ASP A 29 10.384 0.842 8.533 1.00 43.40 C ATOM 376 CG ASP A 29 11.545 0.931 7.562 1.00 54.13 C ATOM 377 OD1 ASP A 29 11.833 -0.079 6.886 1.00 42.53 O ATOM 378 OD2 ASP A 29 12.164 2.012 7.477 1.00 24.22 O ATOM 0 H ASP A 29 8.814 2.679 9.024 1.00 52.54 H new ATOM 0 HA ASP A 29 9.187 1.039 6.760 1.00 64.22 H new ATOM 0 HB2 ASP A 29 10.478 1.631 9.280 1.00 43.40 H new ATOM 0 HB3 ASP A 29 10.431 -0.108 9.065 1.00 43.40 H new ATOM 384 N ALA A 30 7.197 -0.129 8.990 1.00 14.22 N ATOM 385 CA ALA A 30 6.317 -1.238 9.343 1.00 24.50 C ATOM 386 C ALA A 30 5.573 -1.758 8.118 1.00 75.22 C ATOM 387 O ALA A 30 5.275 -2.949 8.020 1.00 0.33 O ATOM 388 CB ALA A 30 5.332 -0.807 10.419 1.00 31.32 C ATOM 0 H ALA A 30 6.986 0.746 9.469 1.00 14.22 H new ATOM 0 HA ALA A 30 6.932 -2.049 9.733 1.00 24.50 H new ATOM 0 HB1 ALA A 30 4.681 -1.644 10.673 1.00 31.32 H new ATOM 0 HB2 ALA A 30 5.879 -0.490 11.307 1.00 31.32 H new ATOM 0 HB3 ALA A 30 4.729 0.022 10.049 1.00 31.32 H new ATOM 394 N TYR A 31 5.274 -0.859 7.186 1.00 22.15 N ATOM 395 CA TYR A 31 4.562 -1.229 5.970 1.00 53.33 C ATOM 396 C TYR A 31 5.407 -0.938 4.733 1.00 12.14 C ATOM 397 O TYR A 31 5.141 -1.457 3.649 1.00 31.45 O ATOM 398 CB TYR A 31 3.234 -0.473 5.882 1.00 75.31 C ATOM 399 CG TYR A 31 2.279 -0.793 7.010 1.00 20.41 C ATOM 400 CD1 TYR A 31 1.806 -2.085 7.200 1.00 1.11 C ATOM 401 CD2 TYR A 31 1.851 0.197 7.886 1.00 21.52 C ATOM 402 CE1 TYR A 31 0.933 -2.381 8.229 1.00 30.35 C ATOM 403 CE2 TYR A 31 0.980 -0.091 8.919 1.00 73.53 C ATOM 404 CZ TYR A 31 0.523 -1.382 9.085 1.00 23.30 C ATOM 405 OH TYR A 31 -0.345 -1.673 10.113 1.00 73.43 O ATOM 0 H TYR A 31 5.514 0.130 7.250 1.00 22.15 H new ATOM 0 HA TYR A 31 4.363 -2.300 6.008 1.00 53.33 H new ATOM 0 HB2 TYR A 31 3.435 0.598 5.880 1.00 75.31 H new ATOM 0 HB3 TYR A 31 2.754 -0.709 4.932 1.00 75.31 H new ATOM 0 HD1 TYR A 31 2.126 -2.871 6.532 1.00 1.11 H new ATOM 0 HD2 TYR A 31 2.205 1.209 7.757 1.00 21.52 H new ATOM 0 HE1 TYR A 31 0.574 -3.391 8.362 1.00 30.35 H new ATOM 0 HE2 TYR A 31 0.659 0.690 9.592 1.00 73.53 H new ATOM 0 HH TYR A 31 -0.533 -0.858 10.623 1.00 73.43 H new ATOM 415 N CYS A 32 6.428 -0.105 4.906 1.00 34.44 N ATOM 416 CA CYS A 32 7.315 0.256 3.806 1.00 55.14 C ATOM 417 C CYS A 32 8.488 -0.715 3.712 1.00 42.02 C ATOM 418 O CYS A 32 9.083 -0.886 2.649 1.00 71.03 O ATOM 419 CB CYS A 32 7.833 1.684 3.989 1.00 4.13 C ATOM 420 SG CYS A 32 6.659 2.974 3.466 1.00 35.22 S ATOM 0 H CYS A 32 6.662 0.333 5.797 1.00 34.44 H new ATOM 0 HA CYS A 32 6.745 0.200 2.879 1.00 55.14 H new ATOM 0 HB2 CYS A 32 8.080 1.837 5.039 1.00 4.13 H new ATOM 0 HB3 CYS A 32 8.758 1.799 3.424 1.00 4.13 H new ATOM 425 N GLY A 33 8.815 -1.351 4.834 1.00 61.35 N ATOM 426 CA GLY A 33 9.915 -2.296 4.857 1.00 64.21 C ATOM 427 C GLY A 33 9.718 -3.439 3.881 1.00 51.30 C ATOM 428 O GLY A 33 8.608 -3.671 3.403 1.00 4.02 O ATOM 0 H GLY A 33 8.337 -1.228 5.727 1.00 61.35 H new ATOM 0 HA2 GLY A 33 10.842 -1.775 4.619 1.00 64.21 H new ATOM 0 HA3 GLY A 33 10.024 -2.697 5.865 1.00 64.21 H new ATOM 432 N ALA A 34 10.798 -4.153 3.583 1.00 25.51 N ATOM 433 CA ALA A 34 10.739 -5.278 2.658 1.00 44.01 C ATOM 434 C ALA A 34 10.188 -6.525 3.343 1.00 63.33 C ATOM 435 O ALA A 34 10.834 -7.099 4.218 1.00 34.44 O ATOM 436 CB ALA A 34 12.117 -5.557 2.078 1.00 31.21 C ATOM 0 H ALA A 34 11.725 -3.972 3.969 1.00 25.51 H new ATOM 0 HA ALA A 34 10.062 -5.013 1.846 1.00 44.01 H new ATOM 0 HB1 ALA A 34 12.058 -6.400 1.389 1.00 31.21 H new ATOM 0 HB2 ALA A 34 12.472 -4.676 1.544 1.00 31.21 H new ATOM 0 HB3 ALA A 34 12.810 -5.796 2.885 1.00 31.21 H new ATOM 442 N GLY A 35 8.990 -6.935 2.940 1.00 43.22 N ATOM 443 CA GLY A 35 8.373 -8.111 3.527 1.00 52.44 C ATOM 444 C GLY A 35 6.863 -8.098 3.398 1.00 41.52 C ATOM 445 O GLY A 35 6.220 -9.147 3.438 1.00 64.11 O ATOM 0 H GLY A 35 8.435 -6.475 2.218 1.00 43.22 H new ATOM 0 HA2 GLY A 35 8.768 -9.005 3.044 1.00 52.44 H new ATOM 0 HA3 GLY A 35 8.644 -8.172 4.581 1.00 52.44 H new ATOM 449 N SER A 36 6.293 -6.906 3.245 1.00 73.40 N ATOM 450 CA SER A 36 4.848 -6.760 3.115 1.00 72.31 C ATOM 451 C SER A 36 4.500 -5.706 2.069 1.00 43.53 C ATOM 452 O SER A 36 3.351 -5.276 1.961 1.00 11.34 O ATOM 453 CB SER A 36 4.230 -6.383 4.462 1.00 4.41 C ATOM 454 OG SER A 36 2.827 -6.580 4.452 1.00 1.44 O ATOM 0 H SER A 36 6.810 -6.028 3.208 1.00 73.40 H new ATOM 0 HA SER A 36 4.438 -7.717 2.790 1.00 72.31 H new ATOM 0 HB2 SER A 36 4.679 -6.984 5.253 1.00 4.41 H new ATOM 0 HB3 SER A 36 4.452 -5.340 4.689 1.00 4.41 H new ATOM 0 HG SER A 36 2.452 -6.222 3.620 1.00 1.44 H new ATOM 460 N CYS A 37 5.502 -5.291 1.300 1.00 44.33 N ATOM 461 CA CYS A 37 5.304 -4.286 0.263 1.00 71.02 C ATOM 462 C CYS A 37 4.931 -4.939 -1.064 1.00 22.14 C ATOM 463 O CYS A 37 5.530 -5.937 -1.465 1.00 31.40 O ATOM 464 CB CYS A 37 6.570 -3.444 0.091 1.00 61.11 C ATOM 465 SG CYS A 37 6.311 -1.888 -0.820 1.00 12.11 S ATOM 0 H CYS A 37 6.459 -5.636 1.376 1.00 44.33 H new ATOM 0 HA CYS A 37 4.484 -3.638 0.572 1.00 71.02 H new ATOM 0 HB2 CYS A 37 6.976 -3.213 1.076 1.00 61.11 H new ATOM 0 HB3 CYS A 37 7.320 -4.038 -0.431 1.00 61.11 H new ATOM 470 N GLN A 38 3.938 -4.371 -1.740 1.00 63.20 N ATOM 471 CA GLN A 38 3.485 -4.899 -3.021 1.00 12.42 C ATOM 472 C GLN A 38 3.404 -3.793 -4.068 1.00 71.31 C ATOM 473 O GLN A 38 3.924 -3.934 -5.175 1.00 70.34 O ATOM 474 CB GLN A 38 2.120 -5.571 -2.866 1.00 45.51 C ATOM 475 CG GLN A 38 1.515 -6.032 -4.182 1.00 70.44 C ATOM 476 CD GLN A 38 0.150 -5.425 -4.442 1.00 42.31 C ATOM 477 OE1 GLN A 38 -0.023 -4.626 -5.362 1.00 12.22 O ATOM 478 NE2 GLN A 38 -0.830 -5.803 -3.628 1.00 34.33 N ATOM 0 H GLN A 38 3.432 -3.545 -1.422 1.00 63.20 H new ATOM 0 HA GLN A 38 4.211 -5.640 -3.357 1.00 12.42 H new ATOM 0 HB2 GLN A 38 2.220 -6.429 -2.202 1.00 45.51 H new ATOM 0 HB3 GLN A 38 1.434 -4.874 -2.385 1.00 45.51 H new ATOM 0 HG2 GLN A 38 2.187 -5.768 -4.999 1.00 70.44 H new ATOM 0 HG3 GLN A 38 1.430 -7.119 -4.177 1.00 70.44 H new ATOM 0 HE21 GLN A 38 -0.642 -6.468 -2.878 1.00 34.33 H new ATOM 0 HE22 GLN A 38 -1.770 -5.428 -3.753 1.00 34.33 H new ATOM 487 N SER A 39 2.750 -2.693 -3.711 1.00 4.43 N ATOM 488 CA SER A 39 2.598 -1.563 -4.622 1.00 4.55 C ATOM 489 C SER A 39 3.094 -0.274 -3.974 1.00 21.43 C ATOM 490 O SER A 39 3.158 -0.167 -2.751 1.00 65.01 O ATOM 491 CB SER A 39 1.134 -1.409 -5.035 1.00 55.35 C ATOM 492 OG SER A 39 0.875 -0.102 -5.517 1.00 74.42 O ATOM 0 H SER A 39 2.316 -2.559 -2.797 1.00 4.43 H new ATOM 0 HA SER A 39 3.200 -1.758 -5.509 1.00 4.55 H new ATOM 0 HB2 SER A 39 0.892 -2.139 -5.807 1.00 55.35 H new ATOM 0 HB3 SER A 39 0.488 -1.620 -4.183 1.00 55.35 H new ATOM 0 HG SER A 39 -0.067 -0.030 -5.776 1.00 74.42 H new ATOM 498 N GLN A 40 3.444 0.702 -4.807 1.00 0.05 N ATOM 499 CA GLN A 40 3.935 1.984 -4.317 1.00 32.04 C ATOM 500 C GLN A 40 5.096 1.787 -3.348 1.00 63.11 C ATOM 501 O GLN A 40 5.130 2.390 -2.274 1.00 21.33 O ATOM 502 CB GLN A 40 2.808 2.758 -3.632 1.00 11.33 C ATOM 503 CG GLN A 40 1.613 3.018 -4.534 1.00 42.12 C ATOM 504 CD GLN A 40 2.012 3.587 -5.882 1.00 51.31 C ATOM 505 OE1 GLN A 40 2.985 4.335 -5.989 1.00 54.01 O ATOM 506 NE2 GLN A 40 1.261 3.237 -6.918 1.00 34.33 N ATOM 0 H GLN A 40 3.396 0.629 -5.823 1.00 0.05 H new ATOM 0 HA GLN A 40 4.292 2.559 -5.171 1.00 32.04 H new ATOM 0 HB2 GLN A 40 2.477 2.201 -2.755 1.00 11.33 H new ATOM 0 HB3 GLN A 40 3.198 3.711 -3.275 1.00 11.33 H new ATOM 0 HG2 GLN A 40 1.067 2.087 -4.684 1.00 42.12 H new ATOM 0 HG3 GLN A 40 0.932 3.711 -4.039 1.00 42.12 H new ATOM 0 HE21 GLN A 40 0.464 2.615 -6.783 1.00 34.33 H new ATOM 0 HE22 GLN A 40 1.480 3.590 -7.849 1.00 34.33 H new ATOM 515 N CYS A 41 6.045 0.940 -3.732 1.00 72.03 N ATOM 516 CA CYS A 41 7.208 0.663 -2.898 1.00 41.13 C ATOM 517 C CYS A 41 8.254 1.766 -3.039 1.00 32.14 C ATOM 518 O CYS A 41 9.353 1.531 -3.541 1.00 21.11 O ATOM 519 CB CYS A 41 7.820 -0.688 -3.271 1.00 73.12 C ATOM 520 SG CYS A 41 6.845 -2.124 -2.720 1.00 23.15 S ATOM 0 H CYS A 41 6.031 0.433 -4.617 1.00 72.03 H new ATOM 0 HA CYS A 41 6.879 0.630 -1.859 1.00 41.13 H new ATOM 0 HB2 CYS A 41 7.936 -0.735 -4.354 1.00 73.12 H new ATOM 0 HB3 CYS A 41 8.819 -0.754 -2.840 1.00 73.12 H new ATOM 525 N ARG A 42 7.903 2.967 -2.592 1.00 24.40 N ATOM 526 CA ARG A 42 8.812 4.105 -2.669 1.00 0.41 C ATOM 527 C ARG A 42 8.323 5.250 -1.787 1.00 50.24 C ATOM 528 O ARG A 42 8.628 6.416 -2.039 1.00 32.25 O ATOM 529 CB ARG A 42 8.944 4.583 -4.116 1.00 15.23 C ATOM 530 CG ARG A 42 10.137 5.493 -4.351 1.00 3.45 C ATOM 531 CD ARG A 42 10.910 5.090 -5.598 1.00 4.44 C ATOM 532 NE ARG A 42 10.363 5.705 -6.803 1.00 42.03 N ATOM 533 CZ ARG A 42 11.022 5.776 -7.955 1.00 44.34 C ATOM 534 NH1 ARG A 42 12.244 5.273 -8.055 1.00 71.03 N ATOM 535 NH2 ARG A 42 10.458 6.353 -9.008 1.00 51.12 N ATOM 0 H ARG A 42 6.997 3.178 -2.173 1.00 24.40 H new ATOM 0 HA ARG A 42 9.789 3.783 -2.310 1.00 0.41 H new ATOM 0 HB2 ARG A 42 9.026 3.715 -4.770 1.00 15.23 H new ATOM 0 HB3 ARG A 42 8.034 5.111 -4.399 1.00 15.23 H new ATOM 0 HG2 ARG A 42 9.796 6.523 -4.451 1.00 3.45 H new ATOM 0 HG3 ARG A 42 10.798 5.459 -3.485 1.00 3.45 H new ATOM 0 HD2 ARG A 42 11.955 5.379 -5.486 1.00 4.44 H new ATOM 0 HD3 ARG A 42 10.889 4.005 -5.703 1.00 4.44 H new ATOM 0 HE ARG A 42 9.424 6.102 -6.759 1.00 42.03 H new ATOM 0 HH11 ARG A 42 12.681 4.830 -7.247 1.00 71.03 H new ATOM 0 HH12 ARG A 42 12.748 5.329 -8.940 1.00 71.03 H new ATOM 0 HH21 ARG A 42 9.518 6.742 -8.934 1.00 51.12 H new ATOM 0 HH22 ARG A 42 10.964 6.407 -9.892 1.00 51.12 H new ATOM 549 N GLY A 43 7.562 4.910 -0.751 1.00 73.25 N ATOM 550 CA GLY A 43 7.042 5.922 0.152 1.00 33.01 C ATOM 551 C GLY A 43 8.124 6.537 1.017 1.00 12.12 C ATOM 552 O GLY A 43 9.291 6.152 0.933 1.00 10.44 O ATOM 0 H GLY A 43 7.296 3.953 -0.521 1.00 73.25 H new ATOM 0 HA2 GLY A 43 6.555 6.706 -0.428 1.00 33.01 H new ATOM 0 HA3 GLY A 43 6.279 5.477 0.791 1.00 33.01 H new ATOM 556 N CYS A 44 7.738 7.498 1.850 1.00 35.43 N ATOM 557 CA CYS A 44 8.684 8.170 2.733 1.00 33.34 C ATOM 558 C CYS A 44 8.720 7.499 4.103 1.00 34.15 C ATOM 559 O CYS A 44 9.779 7.087 4.576 1.00 65.43 O ATOM 560 CB CYS A 44 8.311 9.646 2.885 1.00 2.24 C ATOM 561 SG CYS A 44 7.948 10.487 1.311 1.00 14.31 S ATOM 0 H CYS A 44 6.777 7.829 1.932 1.00 35.43 H new ATOM 0 HA CYS A 44 9.676 8.097 2.286 1.00 33.34 H new ATOM 0 HB2 CYS A 44 7.440 9.724 3.536 1.00 2.24 H new ATOM 0 HB3 CYS A 44 9.129 10.167 3.383 1.00 2.24 H new