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 1 ALA N :NH3+ -157:sc= 1.18 (180deg=0) USER MOD Set 1.2: A 2 GLN : amide:sc= 0.934 K(o=2.1,f=-3.4) USER MOD Single : A 7 GLN : amide:sc= -1.83 K(o=-1.8,f=-3.4) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.112 X(o=-0.11,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= 0.119 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -45:sc= 0.161 USER MOD Single : A 38 GLN : amide:sc= -0.465 X(o=-0.46,f=-0.0022) USER MOD Single : A 39 SER OG : rot 180:sc= -0.437 USER MOD Single : A 40 GLN : amide:sc= -0.579 K(o=-0.58,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.116 5.806 6.521 1.00 62.55 N ATOM 2 CA ALA A 1 -4.922 4.597 6.624 1.00 34.30 C ATOM 3 C ALA A 1 -5.858 4.458 5.427 1.00 13.32 C ATOM 4 O ALA A 1 -7.007 4.895 5.473 1.00 3.13 O ATOM 5 CB ALA A 1 -5.717 4.601 7.921 1.00 63.23 C ATOM 0 H1 ALA A 1 -3.253 5.698 7.091 1.00 62.55 H new ATOM 0 H2 ALA A 1 -3.856 5.966 5.527 1.00 62.55 H new ATOM 0 H3 ALA A 1 -4.663 6.619 6.871 1.00 62.55 H new ATOM 0 HA ALA A 1 -4.249 3.740 6.627 1.00 34.30 H new ATOM 0 HB1 ALA A 1 -6.315 3.692 7.984 1.00 63.23 H new ATOM 0 HB2 ALA A 1 -5.032 4.645 8.768 1.00 63.23 H new ATOM 0 HB3 ALA A 1 -6.375 5.470 7.942 1.00 63.23 H new ATOM 11 N GLN A 2 -5.358 3.847 4.359 1.00 35.52 N ATOM 12 CA GLN A 2 -6.150 3.652 3.150 1.00 21.25 C ATOM 13 C GLN A 2 -5.937 2.254 2.579 1.00 11.14 C ATOM 14 O GLN A 2 -4.850 1.686 2.691 1.00 53.43 O ATOM 15 CB GLN A 2 -5.786 4.705 2.102 1.00 73.14 C ATOM 16 CG GLN A 2 -4.289 4.899 1.928 1.00 61.21 C ATOM 17 CD GLN A 2 -3.782 6.161 2.599 1.00 72.43 C ATOM 18 OE1 GLN A 2 -3.456 6.159 3.787 1.00 35.42 O ATOM 19 NE2 GLN A 2 -3.713 7.248 1.840 1.00 31.21 N ATOM 0 H GLN A 2 -4.408 3.478 4.306 1.00 35.52 H new ATOM 0 HA GLN A 2 -7.202 3.760 3.414 1.00 21.25 H new ATOM 0 HB2 GLN A 2 -6.220 4.418 1.144 1.00 73.14 H new ATOM 0 HB3 GLN A 2 -6.237 5.657 2.384 1.00 73.14 H new ATOM 0 HG2 GLN A 2 -3.764 4.037 2.340 1.00 61.21 H new ATOM 0 HG3 GLN A 2 -4.053 4.937 0.865 1.00 61.21 H new ATOM 0 HE21 GLN A 2 -3.993 7.205 0.860 1.00 31.21 H new ATOM 0 HE22 GLN A 2 -3.380 8.127 2.237 1.00 31.21 H new ATOM 28 N ARG A 3 -6.981 1.705 1.967 1.00 11.22 N ATOM 29 CA ARG A 3 -6.908 0.373 1.380 1.00 11.24 C ATOM 30 C ARG A 3 -6.630 0.453 -0.118 1.00 74.25 C ATOM 31 O ARG A 3 -7.108 1.359 -0.802 1.00 1.11 O ATOM 32 CB ARG A 3 -8.212 -0.389 1.627 1.00 41.44 C ATOM 33 CG ARG A 3 -8.452 -0.727 3.089 1.00 10.10 C ATOM 34 CD ARG A 3 -9.029 0.457 3.848 1.00 44.12 C ATOM 35 NE ARG A 3 -8.069 1.022 4.793 1.00 20.32 N ATOM 36 CZ ARG A 3 -8.415 1.775 5.831 1.00 55.41 C ATOM 37 NH1 ARG A 3 -9.692 2.051 6.057 1.00 72.12 N ATOM 38 NH2 ARG A 3 -7.484 2.251 6.647 1.00 60.44 N ATOM 0 H ARG A 3 -7.887 2.162 1.865 1.00 11.22 H new ATOM 0 HA ARG A 3 -6.086 -0.162 1.857 1.00 11.24 H new ATOM 0 HB2 ARG A 3 -9.047 0.207 1.259 1.00 41.44 H new ATOM 0 HB3 ARG A 3 -8.199 -1.312 1.047 1.00 41.44 H new ATOM 0 HG2 ARG A 3 -9.135 -1.574 3.160 1.00 10.10 H new ATOM 0 HG3 ARG A 3 -7.514 -1.034 3.551 1.00 10.10 H new ATOM 0 HD2 ARG A 3 -9.336 1.227 3.140 1.00 44.12 H new ATOM 0 HD3 ARG A 3 -9.924 0.142 4.385 1.00 44.12 H new ATOM 0 HE ARG A 3 -7.078 0.828 4.648 1.00 20.32 H new ATOM 0 HH11 ARG A 3 -10.411 1.685 5.433 1.00 72.12 H new ATOM 0 HH12 ARG A 3 -9.955 2.629 6.855 1.00 72.12 H new ATOM 0 HH21 ARG A 3 -6.501 2.039 6.478 1.00 60.44 H new ATOM 0 HH22 ARG A 3 -7.751 2.829 7.444 1.00 60.44 H new ATOM 52 N CYS A 4 -5.853 -0.500 -0.623 1.00 0.34 N ATOM 53 CA CYS A 4 -5.509 -0.537 -2.039 1.00 11.32 C ATOM 54 C CYS A 4 -5.500 -1.972 -2.559 1.00 3.24 C ATOM 55 O CYS A 4 -5.858 -2.906 -1.842 1.00 11.51 O ATOM 56 CB CYS A 4 -4.143 0.109 -2.271 1.00 62.23 C ATOM 57 SG CYS A 4 -2.864 -0.407 -1.081 1.00 11.03 S ATOM 0 H CYS A 4 -5.450 -1.257 -0.072 1.00 0.34 H new ATOM 0 HA CYS A 4 -6.266 0.025 -2.586 1.00 11.32 H new ATOM 0 HB2 CYS A 4 -3.805 -0.133 -3.279 1.00 62.23 H new ATOM 0 HB3 CYS A 4 -4.253 1.192 -2.223 1.00 62.23 H new ATOM 62 N GLY A 5 -5.086 -2.140 -3.810 1.00 31.51 N ATOM 63 CA GLY A 5 -5.037 -3.463 -4.405 1.00 72.10 C ATOM 64 C GLY A 5 -6.412 -4.082 -4.555 1.00 23.13 C ATOM 65 O GLY A 5 -7.401 -3.375 -4.744 1.00 33.12 O ATOM 0 H GLY A 5 -4.783 -1.383 -4.423 1.00 31.51 H new ATOM 0 HA2 GLY A 5 -4.561 -3.400 -5.384 1.00 72.10 H new ATOM 0 HA3 GLY A 5 -4.415 -4.112 -3.789 1.00 72.10 H new ATOM 69 N ASP A 6 -6.474 -5.406 -4.473 1.00 12.45 N ATOM 70 CA ASP A 6 -7.738 -6.122 -4.602 1.00 14.42 C ATOM 71 C ASP A 6 -8.733 -5.664 -3.540 1.00 51.13 C ATOM 72 O ASP A 6 -9.943 -5.826 -3.698 1.00 23.30 O ATOM 73 CB ASP A 6 -7.510 -7.630 -4.486 1.00 33.04 C ATOM 74 CG ASP A 6 -8.217 -8.408 -5.579 1.00 0.23 C ATOM 75 OD1 ASP A 6 -8.074 -8.033 -6.762 1.00 14.20 O ATOM 76 OD2 ASP A 6 -8.912 -9.392 -5.250 1.00 75.12 O ATOM 0 H ASP A 6 -5.664 -6.006 -4.318 1.00 12.45 H new ATOM 0 HA ASP A 6 -8.153 -5.899 -5.585 1.00 14.42 H new ATOM 0 HB2 ASP A 6 -6.441 -7.837 -4.530 1.00 33.04 H new ATOM 0 HB3 ASP A 6 -7.862 -7.974 -3.513 1.00 33.04 H new ATOM 82 N GLN A 7 -8.214 -5.091 -2.458 1.00 22.03 N ATOM 83 CA GLN A 7 -9.057 -4.611 -1.369 1.00 72.20 C ATOM 84 C GLN A 7 -9.660 -3.251 -1.708 1.00 53.42 C ATOM 85 O GLN A 7 -10.428 -2.690 -0.926 1.00 55.41 O ATOM 86 CB GLN A 7 -8.249 -4.516 -0.075 1.00 43.23 C ATOM 87 CG GLN A 7 -8.079 -5.849 0.635 1.00 62.10 C ATOM 88 CD GLN A 7 -7.515 -6.925 -0.271 1.00 34.41 C ATOM 89 OE1 GLN A 7 -8.226 -7.485 -1.105 1.00 15.04 O ATOM 90 NE2 GLN A 7 -6.230 -7.219 -0.114 1.00 1.32 N ATOM 0 H GLN A 7 -7.215 -4.948 -2.312 1.00 22.03 H new ATOM 0 HA GLN A 7 -9.870 -5.324 -1.229 1.00 72.20 H new ATOM 0 HB2 GLN A 7 -7.265 -4.106 -0.300 1.00 43.23 H new ATOM 0 HB3 GLN A 7 -8.740 -3.814 0.600 1.00 43.23 H new ATOM 0 HG2 GLN A 7 -7.418 -5.718 1.492 1.00 62.10 H new ATOM 0 HG3 GLN A 7 -9.044 -6.175 1.023 1.00 62.10 H new ATOM 0 HE21 GLN A 7 -5.677 -6.730 0.590 1.00 1.32 H new ATOM 0 HE22 GLN A 7 -5.795 -7.934 -0.697 1.00 1.32 H new ATOM 99 N ALA A 8 -9.307 -2.727 -2.876 1.00 62.22 N ATOM 100 CA ALA A 8 -9.815 -1.434 -3.318 1.00 65.54 C ATOM 101 C ALA A 8 -10.192 -1.468 -4.795 1.00 54.32 C ATOM 102 O ALA A 8 -10.046 -0.474 -5.507 1.00 45.42 O ATOM 103 CB ALA A 8 -8.783 -0.345 -3.060 1.00 23.34 C ATOM 0 H ALA A 8 -8.671 -3.178 -3.534 1.00 62.22 H new ATOM 0 HA ALA A 8 -10.715 -1.210 -2.745 1.00 65.54 H new ATOM 0 HB1 ALA A 8 -9.176 0.615 -3.395 1.00 23.34 H new ATOM 0 HB2 ALA A 8 -8.565 -0.296 -1.993 1.00 23.34 H new ATOM 0 HB3 ALA A 8 -7.868 -0.574 -3.607 1.00 23.34 H new ATOM 109 N ARG A 9 -10.679 -2.618 -5.250 1.00 21.11 N ATOM 110 CA ARG A 9 -11.075 -2.781 -6.643 1.00 53.21 C ATOM 111 C ARG A 9 -9.897 -2.523 -7.578 1.00 13.01 C ATOM 112 O ARG A 9 -10.076 -2.065 -8.707 1.00 3.55 O ATOM 113 CB ARG A 9 -12.227 -1.833 -6.983 1.00 50.23 C ATOM 114 CG ARG A 9 -13.014 -2.247 -8.214 1.00 74.52 C ATOM 115 CD ARG A 9 -14.511 -2.077 -8.004 1.00 24.21 C ATOM 116 NE ARG A 9 -15.159 -1.457 -9.156 1.00 54.23 N ATOM 117 CZ ARG A 9 -16.386 -0.950 -9.124 1.00 0.24 C ATOM 118 NH1 ARG A 9 -17.094 -0.988 -8.003 1.00 72.32 N ATOM 119 NH2 ARG A 9 -16.908 -0.403 -10.214 1.00 60.32 N ATOM 0 H ARG A 9 -10.809 -3.450 -4.674 1.00 21.11 H new ATOM 0 HA ARG A 9 -11.407 -3.810 -6.781 1.00 53.21 H new ATOM 0 HB2 ARG A 9 -12.904 -1.778 -6.131 1.00 50.23 H new ATOM 0 HB3 ARG A 9 -11.828 -0.831 -7.138 1.00 50.23 H new ATOM 0 HG2 ARG A 9 -12.696 -1.650 -9.068 1.00 74.52 H new ATOM 0 HG3 ARG A 9 -12.795 -3.288 -8.454 1.00 74.52 H new ATOM 0 HD2 ARG A 9 -14.963 -3.051 -7.814 1.00 24.21 H new ATOM 0 HD3 ARG A 9 -14.686 -1.467 -7.118 1.00 24.21 H new ATOM 0 HE ARG A 9 -14.641 -1.411 -10.033 1.00 54.23 H new ATOM 0 HH11 ARG A 9 -16.696 -1.407 -7.163 1.00 72.32 H new ATOM 0 HH12 ARG A 9 -18.036 -0.598 -7.981 1.00 72.32 H new ATOM 0 HH21 ARG A 9 -16.367 -0.371 -11.078 1.00 60.32 H new ATOM 0 HH22 ARG A 9 -17.851 -0.014 -10.188 1.00 60.32 H new ATOM 133 N GLY A 10 -8.693 -2.820 -7.100 1.00 51.24 N ATOM 134 CA GLY A 10 -7.503 -2.612 -7.906 1.00 14.44 C ATOM 135 C GLY A 10 -7.049 -1.166 -7.907 1.00 20.34 C ATOM 136 O GLY A 10 -6.363 -0.726 -8.829 1.00 62.04 O ATOM 0 H GLY A 10 -8.520 -3.201 -6.170 1.00 51.24 H new ATOM 0 HA2 GLY A 10 -6.698 -3.242 -7.529 1.00 14.44 H new ATOM 0 HA3 GLY A 10 -7.702 -2.928 -8.930 1.00 14.44 H new ATOM 140 N ALA A 11 -7.433 -0.426 -6.872 1.00 14.52 N ATOM 141 CA ALA A 11 -7.060 0.979 -6.758 1.00 10.31 C ATOM 142 C ALA A 11 -5.614 1.127 -6.297 1.00 72.33 C ATOM 143 O ALA A 11 -5.148 0.388 -5.431 1.00 21.14 O ATOM 144 CB ALA A 11 -7.999 1.697 -5.798 1.00 24.45 C ATOM 0 H ALA A 11 -8.002 -0.776 -6.101 1.00 14.52 H new ATOM 0 HA ALA A 11 -7.147 1.435 -7.744 1.00 10.31 H new ATOM 0 HB1 ALA A 11 -7.710 2.745 -5.722 1.00 24.45 H new ATOM 0 HB2 ALA A 11 -9.021 1.629 -6.170 1.00 24.45 H new ATOM 0 HB3 ALA A 11 -7.939 1.232 -4.814 1.00 24.45 H new ATOM 150 N LYS A 12 -4.907 2.087 -6.885 1.00 52.41 N ATOM 151 CA LYS A 12 -3.514 2.334 -6.535 1.00 31.34 C ATOM 152 C LYS A 12 -3.393 3.517 -5.580 1.00 3.03 C ATOM 153 O LYS A 12 -4.302 4.342 -5.479 1.00 13.13 O ATOM 154 CB LYS A 12 -2.690 2.598 -7.797 1.00 60.23 C ATOM 155 CG LYS A 12 -2.674 1.431 -8.770 1.00 25.13 C ATOM 156 CD LYS A 12 -2.238 1.868 -10.158 1.00 62.41 C ATOM 157 CE LYS A 12 -3.431 2.076 -11.077 1.00 33.34 C ATOM 158 NZ LYS A 12 -3.079 1.839 -12.505 1.00 23.40 N ATOM 0 H LYS A 12 -5.277 2.706 -7.606 1.00 52.41 H new ATOM 0 HA LYS A 12 -3.128 1.446 -6.035 1.00 31.34 H new ATOM 0 HB2 LYS A 12 -3.089 3.477 -8.304 1.00 60.23 H new ATOM 0 HB3 LYS A 12 -1.666 2.834 -7.509 1.00 60.23 H new ATOM 0 HG2 LYS A 12 -1.999 0.659 -8.402 1.00 25.13 H new ATOM 0 HG3 LYS A 12 -3.668 0.987 -8.823 1.00 25.13 H new ATOM 0 HD2 LYS A 12 -1.667 2.794 -10.086 1.00 62.41 H new ATOM 0 HD3 LYS A 12 -1.575 1.116 -10.586 1.00 62.41 H new ATOM 0 HE2 LYS A 12 -4.236 1.402 -10.785 1.00 33.34 H new ATOM 0 HE3 LYS A 12 -3.807 3.092 -10.959 1.00 33.34 H new ATOM 0 HZ1 LYS A 12 -3.919 1.991 -13.099 1.00 23.40 H new ATOM 0 HZ2 LYS A 12 -2.328 2.499 -12.792 1.00 23.40 H new ATOM 0 HZ3 LYS A 12 -2.744 0.861 -12.622 1.00 23.40 H new ATOM 172 N CYS A 13 -2.266 3.594 -4.881 1.00 60.10 N ATOM 173 CA CYS A 13 -2.026 4.676 -3.934 1.00 62.22 C ATOM 174 C CYS A 13 -1.023 5.680 -4.497 1.00 1.25 C ATOM 175 O CYS A 13 -0.240 5.375 -5.397 1.00 35.13 O ATOM 176 CB CYS A 13 -1.511 4.116 -2.606 1.00 35.03 C ATOM 177 SG CYS A 13 -2.818 3.458 -1.520 1.00 74.42 S ATOM 0 H CYS A 13 -1.504 2.920 -4.953 1.00 60.10 H new ATOM 0 HA CYS A 13 -2.972 5.190 -3.762 1.00 62.22 H new ATOM 0 HB2 CYS A 13 -0.792 3.323 -2.813 1.00 35.03 H new ATOM 0 HB3 CYS A 13 -0.975 4.903 -2.076 1.00 35.03 H new ATOM 182 N PRO A 14 -1.046 6.907 -3.955 1.00 14.13 N ATOM 183 CA PRO A 14 -0.145 7.980 -4.387 1.00 14.03 C ATOM 184 C PRO A 14 1.301 7.721 -3.982 1.00 33.02 C ATOM 185 O PRO A 14 1.622 6.670 -3.429 1.00 35.44 O ATOM 186 CB PRO A 14 -0.691 9.214 -3.664 1.00 14.33 C ATOM 187 CG PRO A 14 -1.389 8.671 -2.464 1.00 31.31 C ATOM 188 CD PRO A 14 -1.952 7.340 -2.879 1.00 42.32 C ATOM 0 HA PRO A 14 -0.122 8.081 -5.472 1.00 14.03 H new ATOM 0 HB2 PRO A 14 0.112 9.895 -3.381 1.00 14.33 H new ATOM 0 HB3 PRO A 14 -1.375 9.775 -4.300 1.00 14.33 H new ATOM 0 HG2 PRO A 14 -0.698 8.559 -1.628 1.00 31.31 H new ATOM 0 HG3 PRO A 14 -2.181 9.344 -2.135 1.00 31.31 H new ATOM 0 HD2 PRO A 14 -1.960 6.631 -2.051 1.00 42.32 H new ATOM 0 HD3 PRO A 14 -2.980 7.430 -3.231 1.00 42.32 H new ATOM 196 N ASN A 15 2.171 8.687 -4.259 1.00 74.42 N ATOM 197 CA ASN A 15 3.585 8.563 -3.923 1.00 53.40 C ATOM 198 C ASN A 15 3.818 8.843 -2.441 1.00 72.25 C ATOM 199 O ASN A 15 2.913 9.283 -1.731 1.00 53.01 O ATOM 200 CB ASN A 15 4.418 9.524 -4.773 1.00 24.43 C ATOM 201 CG ASN A 15 4.421 9.143 -6.240 1.00 21.43 C ATOM 202 OD1 ASN A 15 4.063 9.946 -7.102 1.00 20.22 O ATOM 203 ND2 ASN A 15 4.827 7.913 -6.532 1.00 4.34 N ATOM 0 H ASN A 15 1.922 9.564 -4.715 1.00 74.42 H new ATOM 0 HA ASN A 15 3.896 7.540 -4.134 1.00 53.40 H new ATOM 0 HB2 ASN A 15 4.025 10.535 -4.664 1.00 24.43 H new ATOM 0 HB3 ASN A 15 5.443 9.538 -4.402 1.00 24.43 H new ATOM 0 HD21 ASN A 15 4.851 7.601 -7.503 1.00 4.34 H new ATOM 0 HD22 ASN A 15 5.115 7.280 -5.786 1.00 4.34 H new ATOM 210 N CYS A 16 5.037 8.586 -1.981 1.00 70.31 N ATOM 211 CA CYS A 16 5.391 8.810 -0.585 1.00 62.22 C ATOM 212 C CYS A 16 4.617 7.866 0.331 1.00 24.44 C ATOM 213 O CYS A 16 4.598 8.042 1.550 1.00 23.53 O ATOM 214 CB CYS A 16 5.111 10.262 -0.193 1.00 42.21 C ATOM 215 SG CYS A 16 5.972 10.804 1.318 1.00 42.21 S ATOM 0 H CYS A 16 5.797 8.222 -2.555 1.00 70.31 H new ATOM 0 HA CYS A 16 6.456 8.608 -0.469 1.00 62.22 H new ATOM 0 HB2 CYS A 16 5.403 10.912 -1.018 1.00 42.21 H new ATOM 0 HB3 CYS A 16 4.038 10.388 -0.052 1.00 42.21 H new ATOM 220 N LEU A 17 3.982 6.863 -0.265 1.00 51.45 N ATOM 221 CA LEU A 17 3.206 5.890 0.497 1.00 61.13 C ATOM 222 C LEU A 17 3.525 4.467 0.047 1.00 62.34 C ATOM 223 O LEU A 17 4.037 4.253 -1.052 1.00 60.52 O ATOM 224 CB LEU A 17 1.709 6.164 0.336 1.00 32.04 C ATOM 225 CG LEU A 17 0.800 5.576 1.416 1.00 2.41 C ATOM 226 CD1 LEU A 17 1.009 6.297 2.740 1.00 72.03 C ATOM 227 CD2 LEU A 17 -0.657 5.655 0.988 1.00 13.31 C ATOM 0 H LEU A 17 3.989 6.702 -1.272 1.00 51.45 H new ATOM 0 HA LEU A 17 3.477 5.989 1.548 1.00 61.13 H new ATOM 0 HB2 LEU A 17 1.558 7.243 0.310 1.00 32.04 H new ATOM 0 HB3 LEU A 17 1.390 5.774 -0.631 1.00 32.04 H new ATOM 0 HG LEU A 17 1.061 4.526 1.552 1.00 2.41 H new ATOM 0 HD11 LEU A 17 0.354 5.865 3.497 1.00 72.03 H new ATOM 0 HD12 LEU A 17 2.047 6.188 3.054 1.00 72.03 H new ATOM 0 HD13 LEU A 17 0.776 7.355 2.619 1.00 72.03 H new ATOM 0 HD21 LEU A 17 -1.289 5.232 1.769 1.00 13.31 H new ATOM 0 HD22 LEU A 17 -0.932 6.697 0.823 1.00 13.31 H new ATOM 0 HD23 LEU A 17 -0.796 5.093 0.065 1.00 13.31 H new ATOM 239 N CYS A 18 3.218 3.499 0.903 1.00 4.14 N ATOM 240 CA CYS A 18 3.470 2.097 0.595 1.00 30.20 C ATOM 241 C CYS A 18 2.178 1.287 0.647 1.00 0.54 C ATOM 242 O CYS A 18 1.374 1.438 1.568 1.00 20.42 O ATOM 243 CB CYS A 18 4.491 1.513 1.575 1.00 55.34 C ATOM 244 SG CYS A 18 6.081 2.403 1.610 1.00 14.30 S ATOM 0 H CYS A 18 2.794 3.660 1.817 1.00 4.14 H new ATOM 0 HA CYS A 18 3.873 2.040 -0.416 1.00 30.20 H new ATOM 0 HB2 CYS A 18 4.062 1.518 2.577 1.00 55.34 H new ATOM 0 HB3 CYS A 18 4.676 0.471 1.313 1.00 55.34 H new ATOM 249 N CYS A 19 1.985 0.427 -0.347 1.00 71.43 N ATOM 250 CA CYS A 19 0.791 -0.407 -0.416 1.00 70.24 C ATOM 251 C CYS A 19 1.096 -1.832 0.037 1.00 73.43 C ATOM 252 O CYS A 19 1.782 -2.581 -0.658 1.00 31.21 O ATOM 253 CB CYS A 19 0.234 -0.421 -1.842 1.00 24.24 C ATOM 254 SG CYS A 19 -1.361 -1.284 -2.009 1.00 23.14 S ATOM 0 H CYS A 19 2.640 0.289 -1.116 1.00 71.43 H new ATOM 0 HA CYS A 19 0.043 0.017 0.255 1.00 70.24 H new ATOM 0 HB2 CYS A 19 0.116 0.607 -2.185 1.00 24.24 H new ATOM 0 HB3 CYS A 19 0.962 -0.895 -2.500 1.00 24.24 H new ATOM 259 N GLY A 20 0.580 -2.199 1.206 1.00 24.51 N ATOM 260 CA GLY A 20 0.809 -3.532 1.731 1.00 30.04 C ATOM 261 C GLY A 20 0.148 -4.608 0.891 1.00 63.44 C ATOM 262 O GLY A 20 -0.986 -4.445 0.441 1.00 60.10 O ATOM 0 H GLY A 20 0.008 -1.597 1.798 1.00 24.51 H new ATOM 0 HA2 GLY A 20 1.881 -3.721 1.779 1.00 30.04 H new ATOM 0 HA3 GLY A 20 0.429 -3.587 2.751 1.00 30.04 H new ATOM 266 N LYS A 21 0.860 -5.708 0.675 1.00 24.02 N ATOM 267 CA LYS A 21 0.337 -6.815 -0.117 1.00 22.24 C ATOM 268 C LYS A 21 -1.099 -7.138 0.280 1.00 51.31 C ATOM 269 O LYS A 21 -1.896 -7.583 -0.546 1.00 0.35 O ATOM 270 CB LYS A 21 1.217 -8.056 0.059 1.00 51.24 C ATOM 271 CG LYS A 21 0.815 -9.218 -0.831 1.00 14.23 C ATOM 272 CD LYS A 21 1.708 -10.426 -0.608 1.00 33.14 C ATOM 273 CE LYS A 21 1.405 -11.535 -1.605 1.00 4.23 C ATOM 274 NZ LYS A 21 2.645 -12.204 -2.086 1.00 4.12 N ATOM 0 H LYS A 21 1.802 -5.857 1.037 1.00 24.02 H new ATOM 0 HA LYS A 21 0.347 -6.515 -1.165 1.00 22.24 H new ATOM 0 HB2 LYS A 21 2.253 -7.789 -0.152 1.00 51.24 H new ATOM 0 HB3 LYS A 21 1.176 -8.376 1.100 1.00 51.24 H new ATOM 0 HG2 LYS A 21 -0.222 -9.489 -0.631 1.00 14.23 H new ATOM 0 HG3 LYS A 21 0.869 -8.913 -1.876 1.00 14.23 H new ATOM 0 HD2 LYS A 21 2.753 -10.129 -0.699 1.00 33.14 H new ATOM 0 HD3 LYS A 21 1.570 -10.800 0.407 1.00 33.14 H new ATOM 0 HE2 LYS A 21 0.752 -12.273 -1.139 1.00 4.23 H new ATOM 0 HE3 LYS A 21 0.863 -11.121 -2.455 1.00 4.23 H new ATOM 0 HZ1 LYS A 21 2.395 -12.953 -2.763 1.00 4.12 H new ATOM 0 HZ2 LYS A 21 3.258 -11.505 -2.553 1.00 4.12 H new ATOM 0 HZ3 LYS A 21 3.150 -12.622 -1.278 1.00 4.12 H new ATOM 288 N TYR A 22 -1.425 -6.907 1.547 1.00 32.34 N ATOM 289 CA TYR A 22 -2.766 -7.174 2.053 1.00 30.22 C ATOM 290 C TYR A 22 -3.704 -6.011 1.748 1.00 63.12 C ATOM 291 O TYR A 22 -4.558 -5.657 2.561 1.00 1.13 O ATOM 292 CB TYR A 22 -2.724 -7.429 3.560 1.00 24.40 C ATOM 293 CG TYR A 22 -1.640 -8.396 3.982 1.00 35.41 C ATOM 294 CD1 TYR A 22 -1.581 -9.678 3.449 1.00 25.50 C ATOM 295 CD2 TYR A 22 -0.675 -8.027 4.910 1.00 1.05 C ATOM 296 CE1 TYR A 22 -0.592 -10.565 3.831 1.00 54.32 C ATOM 297 CE2 TYR A 22 0.317 -8.907 5.297 1.00 20.43 C ATOM 298 CZ TYR A 22 0.354 -10.175 4.755 1.00 22.21 C ATOM 299 OH TYR A 22 1.341 -11.054 5.137 1.00 2.32 O ATOM 0 H TYR A 22 -0.778 -6.535 2.243 1.00 32.34 H new ATOM 0 HA TYR A 22 -3.146 -8.064 1.552 1.00 30.22 H new ATOM 0 HB2 TYR A 22 -2.574 -6.481 4.076 1.00 24.40 H new ATOM 0 HB3 TYR A 22 -3.691 -7.817 3.881 1.00 24.40 H new ATOM 0 HD1 TYR A 22 -2.320 -9.986 2.724 1.00 25.50 H new ATOM 0 HD2 TYR A 22 -0.701 -7.035 5.336 1.00 1.05 H new ATOM 0 HE1 TYR A 22 -0.561 -11.558 3.408 1.00 54.32 H new ATOM 0 HE2 TYR A 22 1.060 -8.604 6.020 1.00 20.43 H new ATOM 0 HH TYR A 22 1.927 -10.623 5.794 1.00 2.32 H new ATOM 309 N GLY A 23 -3.539 -5.418 0.570 1.00 64.51 N ATOM 310 CA GLY A 23 -4.378 -4.301 0.177 1.00 30.11 C ATOM 311 C GLY A 23 -4.513 -3.264 1.274 1.00 63.34 C ATOM 312 O GLY A 23 -5.605 -2.757 1.528 1.00 53.13 O ATOM 0 H GLY A 23 -2.839 -5.691 -0.120 1.00 64.51 H new ATOM 0 HA2 GLY A 23 -3.959 -3.831 -0.713 1.00 30.11 H new ATOM 0 HA3 GLY A 23 -5.367 -4.671 -0.093 1.00 30.11 H new ATOM 316 N PHE A 24 -3.399 -2.947 1.927 1.00 74.04 N ATOM 317 CA PHE A 24 -3.399 -1.965 3.004 1.00 24.41 C ATOM 318 C PHE A 24 -2.297 -0.929 2.796 1.00 1.00 C ATOM 319 O PHE A 24 -1.117 -1.209 3.007 1.00 61.42 O ATOM 320 CB PHE A 24 -3.212 -2.658 4.355 1.00 24.45 C ATOM 321 CG PHE A 24 -3.612 -1.808 5.526 1.00 4.31 C ATOM 322 CD1 PHE A 24 -4.943 -1.702 5.900 1.00 24.52 C ATOM 323 CD2 PHE A 24 -2.658 -1.116 6.255 1.00 10.31 C ATOM 324 CE1 PHE A 24 -5.313 -0.920 6.977 1.00 54.34 C ATOM 325 CE2 PHE A 24 -3.024 -0.332 7.334 1.00 24.34 C ATOM 326 CZ PHE A 24 -4.353 -0.235 7.696 1.00 30.32 C ATOM 0 H PHE A 24 -2.486 -3.356 1.729 1.00 74.04 H new ATOM 0 HA PHE A 24 -4.362 -1.454 2.995 1.00 24.41 H new ATOM 0 HB2 PHE A 24 -3.798 -3.577 4.367 1.00 24.45 H new ATOM 0 HB3 PHE A 24 -2.166 -2.945 4.465 1.00 24.45 H new ATOM 0 HD1 PHE A 24 -5.699 -2.237 5.343 1.00 24.52 H new ATOM 0 HD2 PHE A 24 -1.617 -1.190 5.977 1.00 10.31 H new ATOM 0 HE1 PHE A 24 -6.353 -0.844 7.257 1.00 54.34 H new ATOM 0 HE2 PHE A 24 -2.271 0.204 7.893 1.00 24.34 H new ATOM 0 HZ PHE A 24 -4.641 0.375 8.539 1.00 30.32 H new ATOM 336 N CYS A 25 -2.692 0.269 2.379 1.00 74.22 N ATOM 337 CA CYS A 25 -1.741 1.348 2.139 1.00 42.44 C ATOM 338 C CYS A 25 -1.484 2.140 3.418 1.00 43.54 C ATOM 339 O CYS A 25 -2.413 2.664 4.034 1.00 62.34 O ATOM 340 CB CYS A 25 -2.261 2.281 1.044 1.00 4.23 C ATOM 341 SG CYS A 25 -1.984 1.667 -0.649 1.00 12.13 S ATOM 0 H CYS A 25 -3.665 0.517 2.200 1.00 74.22 H new ATOM 0 HA CYS A 25 -0.801 0.904 1.812 1.00 42.44 H new ATOM 0 HB2 CYS A 25 -3.329 2.438 1.192 1.00 4.23 H new ATOM 0 HB3 CYS A 25 -1.779 3.253 1.150 1.00 4.23 H new ATOM 346 N GLY A 26 -0.217 2.224 3.811 1.00 4.52 N ATOM 347 CA GLY A 26 0.139 2.954 5.015 1.00 20.30 C ATOM 348 C GLY A 26 1.513 3.590 4.921 1.00 51.54 C ATOM 349 O GLY A 26 2.028 3.812 3.826 1.00 14.11 O ATOM 0 H GLY A 26 0.569 1.800 3.318 1.00 4.52 H new ATOM 0 HA2 GLY A 26 -0.605 3.729 5.200 1.00 20.30 H new ATOM 0 HA3 GLY A 26 0.113 2.276 5.868 1.00 20.30 H new ATOM 353 N SER A 27 2.105 3.886 6.074 1.00 13.03 N ATOM 354 CA SER A 27 3.425 4.504 6.117 1.00 42.01 C ATOM 355 C SER A 27 4.322 3.800 7.130 1.00 41.44 C ATOM 356 O SER A 27 3.943 2.784 7.711 1.00 31.43 O ATOM 357 CB SER A 27 3.303 5.989 6.472 1.00 35.55 C ATOM 358 OG SER A 27 4.516 6.675 6.214 1.00 33.42 O ATOM 0 H SER A 27 1.692 3.708 6.989 1.00 13.03 H new ATOM 0 HA SER A 27 3.877 4.408 5.130 1.00 42.01 H new ATOM 0 HB2 SER A 27 2.496 6.440 5.894 1.00 35.55 H new ATOM 0 HB3 SER A 27 3.038 6.094 7.524 1.00 35.55 H new ATOM 0 HG SER A 27 4.413 7.621 6.447 1.00 33.42 H new ATOM 364 N GLY A 28 5.516 4.350 7.337 1.00 10.40 N ATOM 365 CA GLY A 28 6.449 3.762 8.279 1.00 3.34 C ATOM 366 C GLY A 28 7.067 2.479 7.760 1.00 22.34 C ATOM 367 O GLY A 28 6.520 1.836 6.864 1.00 41.34 O ATOM 0 H GLY A 28 5.852 5.192 6.869 1.00 10.40 H new ATOM 0 HA2 GLY A 28 7.240 4.480 8.498 1.00 3.34 H new ATOM 0 HA3 GLY A 28 5.933 3.559 9.218 1.00 3.34 H new ATOM 371 N ASP A 29 8.213 2.107 8.320 1.00 1.51 N ATOM 372 CA ASP A 29 8.907 0.893 7.908 1.00 22.02 C ATOM 373 C ASP A 29 8.060 -0.342 8.197 1.00 33.33 C ATOM 374 O ASP A 29 8.308 -1.418 7.652 1.00 52.50 O ATOM 375 CB ASP A 29 10.254 0.781 8.623 1.00 4.52 C ATOM 376 CG ASP A 29 11.404 1.289 7.777 1.00 52.24 C ATOM 377 OD1 ASP A 29 11.432 2.502 7.479 1.00 0.02 O ATOM 378 OD2 ASP A 29 12.276 0.474 7.411 1.00 3.04 O ATOM 0 H ASP A 29 8.681 2.629 9.061 1.00 1.51 H new ATOM 0 HA ASP A 29 9.079 0.950 6.833 1.00 22.02 H new ATOM 0 HB2 ASP A 29 10.215 1.346 9.555 1.00 4.52 H new ATOM 0 HB3 ASP A 29 10.435 -0.260 8.889 1.00 4.52 H new ATOM 384 N ALA A 30 7.060 -0.181 9.057 1.00 45.42 N ATOM 385 CA ALA A 30 6.176 -1.282 9.418 1.00 32.41 C ATOM 386 C ALA A 30 5.450 -1.827 8.192 1.00 61.33 C ATOM 387 O ALA A 30 5.158 -3.020 8.111 1.00 62.15 O ATOM 388 CB ALA A 30 5.174 -0.832 10.471 1.00 22.43 C ATOM 0 H ALA A 30 6.842 0.703 9.517 1.00 45.42 H new ATOM 0 HA ALA A 30 6.786 -2.084 9.833 1.00 32.41 H new ATOM 0 HB1 ALA A 30 4.520 -1.665 10.731 1.00 22.43 H new ATOM 0 HB2 ALA A 30 5.707 -0.498 11.361 1.00 22.43 H new ATOM 0 HB3 ALA A 30 4.576 -0.011 10.077 1.00 22.43 H new ATOM 394 N TYR A 31 5.160 -0.945 7.242 1.00 63.14 N ATOM 395 CA TYR A 31 4.465 -1.337 6.022 1.00 41.23 C ATOM 396 C TYR A 31 5.326 -1.064 4.793 1.00 32.12 C ATOM 397 O TYR A 31 5.077 -1.602 3.713 1.00 42.54 O ATOM 398 CB TYR A 31 3.137 -0.588 5.904 1.00 41.35 C ATOM 399 CG TYR A 31 2.160 -0.908 7.013 1.00 70.24 C ATOM 400 CD1 TYR A 31 1.466 -2.111 7.027 1.00 52.25 C ATOM 401 CD2 TYR A 31 1.931 -0.007 8.045 1.00 50.32 C ATOM 402 CE1 TYR A 31 0.571 -2.408 8.037 1.00 3.23 C ATOM 403 CE2 TYR A 31 1.040 -0.295 9.060 1.00 13.34 C ATOM 404 CZ TYR A 31 0.362 -1.498 9.053 1.00 71.54 C ATOM 405 OH TYR A 31 -0.527 -1.788 10.061 1.00 65.01 O ATOM 0 H TYR A 31 5.395 0.046 7.293 1.00 63.14 H new ATOM 0 HA TYR A 31 4.268 -2.408 6.075 1.00 41.23 H new ATOM 0 HB2 TYR A 31 3.333 0.484 5.902 1.00 41.35 H new ATOM 0 HB3 TYR A 31 2.677 -0.829 4.946 1.00 41.35 H new ATOM 0 HD1 TYR A 31 1.629 -2.827 6.235 1.00 52.25 H new ATOM 0 HD2 TYR A 31 2.459 0.935 8.054 1.00 50.32 H new ATOM 0 HE1 TYR A 31 0.038 -3.347 8.031 1.00 3.23 H new ATOM 0 HE2 TYR A 31 0.874 0.417 9.855 1.00 13.34 H new ATOM 0 HH TYR A 31 -0.556 -1.043 10.697 1.00 65.01 H new ATOM 415 N CYS A 32 6.343 -0.226 4.964 1.00 12.24 N ATOM 416 CA CYS A 32 7.243 0.118 3.871 1.00 64.44 C ATOM 417 C CYS A 32 8.420 -0.852 3.809 1.00 63.24 C ATOM 418 O CYS A 32 9.032 -1.034 2.757 1.00 2.42 O ATOM 419 CB CYS A 32 7.757 1.550 4.038 1.00 34.11 C ATOM 420 SG CYS A 32 6.586 2.830 3.479 1.00 22.42 S ATOM 0 H CYS A 32 6.564 0.228 5.850 1.00 12.24 H new ATOM 0 HA CYS A 32 6.685 0.045 2.937 1.00 64.44 H new ATOM 0 HB2 CYS A 32 7.991 1.721 5.089 1.00 34.11 H new ATOM 0 HB3 CYS A 32 8.689 1.657 3.483 1.00 34.11 H new ATOM 425 N GLY A 33 8.730 -1.471 4.944 1.00 72.24 N ATOM 426 CA GLY A 33 9.832 -2.414 4.997 1.00 73.45 C ATOM 427 C GLY A 33 9.652 -3.569 4.032 1.00 22.52 C ATOM 428 O GLY A 33 8.550 -3.812 3.542 1.00 64.31 O ATOM 0 H GLY A 33 8.238 -1.336 5.827 1.00 72.24 H new ATOM 0 HA2 GLY A 33 10.762 -1.894 4.768 1.00 73.45 H new ATOM 0 HA3 GLY A 33 9.925 -2.803 6.011 1.00 73.45 H new ATOM 432 N ALA A 34 10.739 -4.282 3.757 1.00 1.24 N ATOM 433 CA ALA A 34 10.697 -5.419 2.845 1.00 62.22 C ATOM 434 C ALA A 34 10.142 -6.658 3.537 1.00 2.12 C ATOM 435 O ALA A 34 10.772 -7.214 4.435 1.00 20.15 O ATOM 436 CB ALA A 34 12.085 -5.700 2.287 1.00 11.01 C ATOM 0 H ALA A 34 11.660 -4.093 4.153 1.00 1.24 H new ATOM 0 HA ALA A 34 10.030 -5.167 2.020 1.00 62.22 H new ATOM 0 HB1 ALA A 34 12.039 -6.551 1.608 1.00 11.01 H new ATOM 0 HB2 ALA A 34 12.444 -4.824 1.747 1.00 11.01 H new ATOM 0 HB3 ALA A 34 12.768 -5.926 3.106 1.00 11.01 H new ATOM 442 N GLY A 35 8.956 -7.086 3.113 1.00 2.53 N ATOM 443 CA GLY A 35 8.335 -8.257 3.704 1.00 3.24 C ATOM 444 C GLY A 35 6.827 -8.248 3.561 1.00 1.40 C ATOM 445 O GLY A 35 6.186 -9.298 3.610 1.00 40.40 O ATOM 0 H GLY A 35 8.415 -6.642 2.371 1.00 2.53 H new ATOM 0 HA2 GLY A 35 8.736 -9.154 3.232 1.00 3.24 H new ATOM 0 HA3 GLY A 35 8.596 -8.308 4.761 1.00 3.24 H new ATOM 449 N SER A 36 6.257 -7.060 3.385 1.00 23.03 N ATOM 450 CA SER A 36 4.814 -6.918 3.240 1.00 10.41 C ATOM 451 C SER A 36 4.474 -5.879 2.176 1.00 44.24 C ATOM 452 O SER A 36 3.326 -5.453 2.053 1.00 52.44 O ATOM 453 CB SER A 36 4.182 -6.524 4.576 1.00 41.54 C ATOM 454 OG SER A 36 2.789 -6.787 4.579 1.00 21.53 O ATOM 0 H SER A 36 6.774 -6.182 3.339 1.00 23.03 H new ATOM 0 HA SER A 36 4.409 -7.880 2.925 1.00 10.41 H new ATOM 0 HB2 SER A 36 4.661 -7.075 5.385 1.00 41.54 H new ATOM 0 HB3 SER A 36 4.356 -5.465 4.766 1.00 41.54 H new ATOM 0 HG SER A 36 2.394 -6.468 3.741 1.00 21.53 H new ATOM 460 N CYS A 37 5.481 -5.473 1.411 1.00 20.25 N ATOM 461 CA CYS A 37 5.293 -4.483 0.358 1.00 31.05 C ATOM 462 C CYS A 37 4.932 -5.156 -0.964 1.00 10.44 C ATOM 463 O CYS A 37 5.535 -6.160 -1.344 1.00 51.33 O ATOM 464 CB CYS A 37 6.560 -3.643 0.186 1.00 41.41 C ATOM 465 SG CYS A 37 6.309 -2.102 -0.753 1.00 14.32 S ATOM 0 H CYS A 37 6.438 -5.815 1.501 1.00 20.25 H new ATOM 0 HA CYS A 37 4.470 -3.831 0.650 1.00 31.05 H new ATOM 0 HB2 CYS A 37 6.955 -3.395 1.171 1.00 41.41 H new ATOM 0 HB3 CYS A 37 7.316 -4.244 -0.319 1.00 41.41 H new ATOM 470 N GLN A 38 3.946 -4.596 -1.657 1.00 63.13 N ATOM 471 CA GLN A 38 3.506 -5.142 -2.935 1.00 51.42 C ATOM 472 C GLN A 38 3.438 -4.051 -3.999 1.00 22.22 C ATOM 473 O GLN A 38 3.973 -4.208 -5.097 1.00 63.12 O ATOM 474 CB GLN A 38 2.138 -5.809 -2.784 1.00 53.30 C ATOM 475 CG GLN A 38 1.550 -6.297 -4.098 1.00 1.12 C ATOM 476 CD GLN A 38 0.182 -5.708 -4.381 1.00 43.14 C ATOM 477 OE1 GLN A 38 0.012 -4.925 -5.315 1.00 52.35 O ATOM 478 NE2 GLN A 38 -0.803 -6.082 -3.572 1.00 31.25 N ATOM 0 H GLN A 38 3.437 -3.765 -1.355 1.00 63.13 H new ATOM 0 HA GLN A 38 4.234 -5.889 -3.252 1.00 51.42 H new ATOM 0 HB2 GLN A 38 2.228 -6.653 -2.100 1.00 53.30 H new ATOM 0 HB3 GLN A 38 1.447 -5.101 -2.327 1.00 53.30 H new ATOM 0 HG2 GLN A 38 2.227 -6.040 -4.912 1.00 1.12 H new ATOM 0 HG3 GLN A 38 1.476 -7.384 -4.077 1.00 1.12 H new ATOM 0 HE21 GLN A 38 -0.617 -6.734 -2.810 1.00 31.25 H new ATOM 0 HE22 GLN A 38 -1.745 -5.717 -3.713 1.00 31.25 H new ATOM 487 N SER A 39 2.778 -2.946 -3.666 1.00 11.24 N ATOM 488 CA SER A 39 2.638 -1.832 -4.594 1.00 73.13 C ATOM 489 C SER A 39 3.125 -0.532 -3.960 1.00 71.23 C ATOM 490 O SER A 39 3.171 -0.406 -2.737 1.00 40.24 O ATOM 491 CB SER A 39 1.178 -1.684 -5.030 1.00 1.04 C ATOM 492 OG SER A 39 0.925 -0.384 -5.535 1.00 0.13 O ATOM 0 H SER A 39 2.332 -2.799 -2.760 1.00 11.24 H new ATOM 0 HA SER A 39 3.252 -2.042 -5.470 1.00 73.13 H new ATOM 0 HB2 SER A 39 0.947 -2.426 -5.794 1.00 1.04 H new ATOM 0 HB3 SER A 39 0.521 -1.883 -4.184 1.00 1.04 H new ATOM 0 HG SER A 39 -0.014 -0.316 -5.808 1.00 0.13 H new ATOM 498 N GLN A 40 3.487 0.431 -4.802 1.00 33.11 N ATOM 499 CA GLN A 40 3.972 1.720 -4.325 1.00 15.11 C ATOM 500 C GLN A 40 5.120 1.539 -3.338 1.00 75.12 C ATOM 501 O GLN A 40 5.140 2.154 -2.273 1.00 0.31 O ATOM 502 CB GLN A 40 2.835 2.503 -3.665 1.00 55.10 C ATOM 503 CG GLN A 40 1.685 2.817 -4.607 1.00 53.43 C ATOM 504 CD GLN A 40 2.141 3.514 -5.874 1.00 32.22 C ATOM 505 OE1 GLN A 40 3.189 4.160 -5.898 1.00 41.52 O ATOM 506 NE2 GLN A 40 1.356 3.385 -6.936 1.00 74.12 N ATOM 0 H GLN A 40 3.453 0.342 -5.818 1.00 33.11 H new ATOM 0 HA GLN A 40 4.341 2.281 -5.183 1.00 15.11 H new ATOM 0 HB2 GLN A 40 2.455 1.931 -2.819 1.00 55.10 H new ATOM 0 HB3 GLN A 40 3.232 3.436 -3.266 1.00 55.10 H new ATOM 0 HG2 GLN A 40 1.173 1.891 -4.870 1.00 53.43 H new ATOM 0 HG3 GLN A 40 0.960 3.447 -4.091 1.00 53.43 H new ATOM 0 HE21 GLN A 40 0.496 2.840 -6.871 1.00 74.12 H new ATOM 0 HE22 GLN A 40 1.612 3.831 -7.817 1.00 74.12 H new ATOM 515 N CYS A 41 6.076 0.690 -3.700 1.00 34.43 N ATOM 516 CA CYS A 41 7.229 0.426 -2.848 1.00 53.11 C ATOM 517 C CYS A 41 8.274 1.528 -2.990 1.00 75.42 C ATOM 518 O CYS A 41 9.380 1.289 -3.475 1.00 61.34 O ATOM 519 CB CYS A 41 7.848 -0.929 -3.198 1.00 45.15 C ATOM 520 SG CYS A 41 6.870 -2.360 -2.639 1.00 60.12 S ATOM 0 H CYS A 41 6.075 0.173 -4.579 1.00 34.43 H new ATOM 0 HA CYS A 41 6.888 0.405 -1.813 1.00 53.11 H new ATOM 0 HB2 CYS A 41 7.976 -0.990 -4.279 1.00 45.15 H new ATOM 0 HB3 CYS A 41 8.843 -0.987 -2.756 1.00 45.15 H new ATOM 525 N ARG A 42 7.916 2.735 -2.563 1.00 24.14 N ATOM 526 CA ARG A 42 8.822 3.874 -2.643 1.00 23.54 C ATOM 527 C ARG A 42 8.320 5.030 -1.783 1.00 60.11 C ATOM 528 O ARG A 42 8.627 6.191 -2.047 1.00 52.14 O ATOM 529 CB ARG A 42 8.972 4.332 -4.095 1.00 40.11 C ATOM 530 CG ARG A 42 10.181 5.223 -4.331 1.00 14.35 C ATOM 531 CD ARG A 42 9.862 6.348 -5.303 1.00 42.22 C ATOM 532 NE ARG A 42 11.070 7.001 -5.799 1.00 65.44 N ATOM 533 CZ ARG A 42 11.070 7.911 -6.767 1.00 53.13 C ATOM 534 NH1 ARG A 42 9.930 8.273 -7.340 1.00 1.13 N ATOM 535 NH2 ARG A 42 12.211 8.461 -7.163 1.00 51.15 N ATOM 0 H ARG A 42 7.005 2.949 -2.158 1.00 24.14 H new ATOM 0 HA ARG A 42 9.795 3.559 -2.266 1.00 23.54 H new ATOM 0 HB2 ARG A 42 9.047 3.455 -4.738 1.00 40.11 H new ATOM 0 HB3 ARG A 42 8.072 4.869 -4.392 1.00 40.11 H new ATOM 0 HG2 ARG A 42 10.515 5.644 -3.383 1.00 14.35 H new ATOM 0 HG3 ARG A 42 11.004 4.625 -4.722 1.00 14.35 H new ATOM 0 HD2 ARG A 42 9.293 5.950 -6.144 1.00 42.22 H new ATOM 0 HD3 ARG A 42 9.228 7.085 -4.809 1.00 42.22 H new ATOM 0 HE ARG A 42 11.963 6.744 -5.379 1.00 65.44 H new ATOM 0 HH11 ARG A 42 9.051 7.853 -7.038 1.00 1.13 H new ATOM 0 HH12 ARG A 42 9.932 8.972 -8.083 1.00 1.13 H new ATOM 0 HH21 ARG A 42 13.089 8.185 -6.724 1.00 51.15 H new ATOM 0 HH22 ARG A 42 12.210 9.159 -7.906 1.00 51.15 H new ATOM 549 N GLY A 43 7.546 4.701 -0.754 1.00 45.53 N ATOM 550 CA GLY A 43 7.013 5.723 0.129 1.00 2.14 C ATOM 551 C GLY A 43 8.084 6.358 0.995 1.00 33.24 C ATOM 552 O GLY A 43 9.252 5.975 0.930 1.00 20.52 O ATOM 0 H GLY A 43 7.278 3.746 -0.516 1.00 45.53 H new ATOM 0 HA2 GLY A 43 6.526 6.495 -0.467 1.00 2.14 H new ATOM 0 HA3 GLY A 43 6.247 5.283 0.768 1.00 2.14 H new ATOM 556 N CYS A 44 7.685 7.332 1.806 1.00 25.14 N ATOM 557 CA CYS A 44 8.620 8.022 2.687 1.00 40.01 C ATOM 558 C CYS A 44 8.644 7.376 4.069 1.00 51.41 C ATOM 559 O CYS A 44 9.698 6.966 4.555 1.00 72.14 O ATOM 560 CB CYS A 44 8.240 9.500 2.809 1.00 3.42 C ATOM 561 SG CYS A 44 7.892 10.312 1.217 1.00 11.32 S ATOM 0 H CYS A 44 6.722 7.661 1.871 1.00 25.14 H new ATOM 0 HA CYS A 44 9.616 7.943 2.252 1.00 40.01 H new ATOM 0 HB2 CYS A 44 7.362 9.587 3.448 1.00 3.42 H new ATOM 0 HB3 CYS A 44 9.050 10.033 3.307 1.00 3.42 H new TER 566 CYS A 44