USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 265 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 SER OG : rot 170:sc= -0.384 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.14 K(o=-2.5,f=-6.6!) USER MOD Set 2.1: A 1 ALA N :NH3+ -121:sc=-0.00169 (180deg=0) USER MOD Set 2.2: A 2 GLN : amide:sc= -0.517 K(o=-0.52,f=0.51) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.123 X(o=-0.12,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= 0.128 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -44:sc= 0.532 USER MOD Single : A 38 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.311 5.950 6.914 1.00 24.41 N ATOM 2 CA ALA A 1 -4.806 4.586 6.782 1.00 21.01 C ATOM 3 C ALA A 1 -5.772 4.464 5.608 1.00 52.42 C ATOM 4 O ALA A 1 -6.926 4.885 5.697 1.00 33.15 O ATOM 5 CB ALA A 1 -5.481 4.142 8.072 1.00 73.13 C ATOM 0 H1 ALA A 1 -3.274 5.952 6.835 1.00 24.41 H new ATOM 0 H2 ALA A 1 -4.717 6.541 6.161 1.00 24.41 H new ATOM 0 H3 ALA A 1 -4.588 6.332 7.841 1.00 24.41 H new ATOM 0 HA ALA A 1 -3.955 3.934 6.587 1.00 21.01 H new ATOM 0 HB1 ALA A 1 -5.846 3.121 7.959 1.00 73.13 H new ATOM 0 HB2 ALA A 1 -4.763 4.182 8.891 1.00 73.13 H new ATOM 0 HB3 ALA A 1 -6.318 4.805 8.291 1.00 73.13 H new ATOM 11 N GLN A 2 -5.293 3.888 4.511 1.00 40.15 N ATOM 12 CA GLN A 2 -6.115 3.714 3.319 1.00 53.31 C ATOM 13 C GLN A 2 -5.904 2.331 2.710 1.00 54.51 C ATOM 14 O GLN A 2 -4.811 1.772 2.779 1.00 21.14 O ATOM 15 CB GLN A 2 -5.790 4.794 2.286 1.00 64.41 C ATOM 16 CG GLN A 2 -4.299 5.008 2.078 1.00 10.35 C ATOM 17 CD GLN A 2 -3.805 6.305 2.686 1.00 43.50 C ATOM 18 OE1 GLN A 2 -3.742 7.335 2.014 1.00 72.41 O ATOM 19 NE2 GLN A 2 -3.453 6.264 3.967 1.00 75.02 N ATOM 0 H GLN A 2 -4.341 3.534 4.422 1.00 40.15 H new ATOM 0 HA GLN A 2 -7.160 3.807 3.613 1.00 53.31 H new ATOM 0 HB2 GLN A 2 -6.246 4.523 1.334 1.00 64.41 H new ATOM 0 HB3 GLN A 2 -6.243 5.734 2.601 1.00 64.41 H new ATOM 0 HG2 GLN A 2 -3.752 4.174 2.517 1.00 10.35 H new ATOM 0 HG3 GLN A 2 -4.081 5.006 1.010 1.00 10.35 H new ATOM 0 HE21 GLN A 2 -3.521 5.389 4.487 1.00 75.02 H new ATOM 0 HE22 GLN A 2 -3.115 7.108 4.430 1.00 75.02 H new ATOM 28 N ARG A 3 -6.961 1.786 2.114 1.00 33.44 N ATOM 29 CA ARG A 3 -6.891 0.467 1.494 1.00 63.13 C ATOM 30 C ARG A 3 -6.653 0.585 -0.008 1.00 25.42 C ATOM 31 O ARG A 3 -7.162 1.498 -0.659 1.00 15.22 O ATOM 32 CB ARG A 3 -8.182 -0.311 1.756 1.00 45.50 C ATOM 33 CG ARG A 3 -8.501 -0.480 3.233 1.00 32.41 C ATOM 34 CD ARG A 3 -10.001 -0.544 3.475 1.00 13.14 C ATOM 35 NE ARG A 3 -10.626 -1.646 2.747 1.00 71.41 N ATOM 36 CZ ARG A 3 -11.941 -1.813 2.655 1.00 71.43 C ATOM 37 NH1 ARG A 3 -12.764 -0.955 3.240 1.00 4.41 N ATOM 38 NH2 ARG A 3 -12.434 -2.841 1.974 1.00 42.34 N ATOM 0 H ARG A 3 -7.874 2.236 2.047 1.00 33.44 H new ATOM 0 HA ARG A 3 -6.053 -0.071 1.937 1.00 63.13 H new ATOM 0 HB2 ARG A 3 -9.011 0.203 1.270 1.00 45.50 H new ATOM 0 HB3 ARG A 3 -8.103 -1.295 1.295 1.00 45.50 H new ATOM 0 HG2 ARG A 3 -8.032 -1.391 3.606 1.00 32.41 H new ATOM 0 HG3 ARG A 3 -8.076 0.351 3.796 1.00 32.41 H new ATOM 0 HD2 ARG A 3 -10.192 -0.660 4.542 1.00 13.14 H new ATOM 0 HD3 ARG A 3 -10.458 0.397 3.170 1.00 13.14 H new ATOM 0 HE ARG A 3 -10.020 -2.324 2.284 1.00 71.41 H new ATOM 0 HH11 ARG A 3 -12.389 -0.164 3.763 1.00 4.41 H new ATOM 0 HH12 ARG A 3 -13.773 -1.086 3.168 1.00 4.41 H new ATOM 0 HH21 ARG A 3 -11.803 -3.503 1.521 1.00 42.34 H new ATOM 0 HH22 ARG A 3 -13.443 -2.969 1.904 1.00 42.34 H new ATOM 52 N CYS A 4 -5.872 -0.343 -0.553 1.00 44.42 N ATOM 53 CA CYS A 4 -5.564 -0.344 -1.977 1.00 62.34 C ATOM 54 C CYS A 4 -5.542 -1.766 -2.528 1.00 33.21 C ATOM 55 O CYS A 4 -5.875 -2.720 -1.826 1.00 32.13 O ATOM 56 CB CYS A 4 -4.215 0.333 -2.228 1.00 63.52 C ATOM 57 SG CYS A 4 -2.896 -0.189 -1.085 1.00 34.12 S ATOM 0 H CYS A 4 -5.441 -1.104 -0.028 1.00 44.42 H new ATOM 0 HA CYS A 4 -6.345 0.214 -2.493 1.00 62.34 H new ATOM 0 HB2 CYS A 4 -3.900 0.122 -3.250 1.00 63.52 H new ATOM 0 HB3 CYS A 4 -4.342 1.413 -2.150 1.00 63.52 H new ATOM 62 N GLY A 5 -5.147 -1.901 -3.790 1.00 25.42 N ATOM 63 CA GLY A 5 -5.088 -3.210 -4.414 1.00 12.41 C ATOM 64 C GLY A 5 -6.453 -3.860 -4.525 1.00 35.13 C ATOM 65 O GLY A 5 -7.464 -3.175 -4.681 1.00 31.23 O ATOM 0 H GLY A 5 -4.867 -1.127 -4.392 1.00 25.42 H new ATOM 0 HA2 GLY A 5 -4.652 -3.116 -5.408 1.00 12.41 H new ATOM 0 HA3 GLY A 5 -4.427 -3.856 -3.836 1.00 12.41 H new ATOM 69 N ASP A 6 -6.482 -5.186 -4.447 1.00 2.43 N ATOM 70 CA ASP A 6 -7.733 -5.930 -4.540 1.00 4.34 C ATOM 71 C ASP A 6 -8.706 -5.497 -3.447 1.00 45.30 C ATOM 72 O ASP A 6 -9.914 -5.700 -3.562 1.00 35.45 O ATOM 73 CB ASP A 6 -7.466 -7.432 -4.436 1.00 13.14 C ATOM 74 CG ASP A 6 -8.334 -8.241 -5.381 1.00 4.44 C ATOM 75 OD1 ASP A 6 -7.773 -8.960 -6.234 1.00 3.13 O ATOM 76 OD2 ASP A 6 -9.575 -8.155 -5.266 1.00 62.13 O ATOM 0 H ASP A 6 -5.654 -5.768 -4.320 1.00 2.43 H new ATOM 0 HA ASP A 6 -8.184 -5.715 -5.509 1.00 4.34 H new ATOM 0 HB2 ASP A 6 -6.416 -7.627 -4.654 1.00 13.14 H new ATOM 0 HB3 ASP A 6 -7.645 -7.760 -3.412 1.00 13.14 H new ATOM 82 N GLN A 7 -8.170 -4.900 -2.387 1.00 3.05 N ATOM 83 CA GLN A 7 -8.990 -4.441 -1.273 1.00 1.31 C ATOM 84 C GLN A 7 -9.621 -3.088 -1.584 1.00 60.13 C ATOM 85 O GLN A 7 -10.353 -2.531 -0.766 1.00 44.23 O ATOM 86 CB GLN A 7 -8.150 -4.344 0.002 1.00 13.22 C ATOM 87 CG GLN A 7 -7.776 -5.696 0.588 1.00 72.41 C ATOM 88 CD GLN A 7 -8.675 -6.104 1.737 1.00 60.00 C ATOM 89 OE1 GLN A 7 -9.900 -6.105 1.612 1.00 3.20 O ATOM 90 NE2 GLN A 7 -8.071 -6.452 2.867 1.00 4.05 N ATOM 0 H GLN A 7 -7.172 -4.723 -2.277 1.00 3.05 H new ATOM 0 HA GLN A 7 -9.788 -5.168 -1.119 1.00 1.31 H new ATOM 0 HB2 GLN A 7 -7.239 -3.787 -0.215 1.00 13.22 H new ATOM 0 HB3 GLN A 7 -8.703 -3.774 0.749 1.00 13.22 H new ATOM 0 HG2 GLN A 7 -7.827 -6.453 -0.194 1.00 72.41 H new ATOM 0 HG3 GLN A 7 -6.743 -5.664 0.934 1.00 72.41 H new ATOM 0 HE21 GLN A 7 -7.053 -6.437 2.927 1.00 4.05 H new ATOM 0 HE22 GLN A 7 -8.625 -6.735 3.675 1.00 4.05 H new ATOM 99 N ALA A 8 -9.333 -2.565 -2.771 1.00 43.11 N ATOM 100 CA ALA A 8 -9.873 -1.277 -3.190 1.00 15.15 C ATOM 101 C ALA A 8 -10.274 -1.303 -4.662 1.00 2.31 C ATOM 102 O ALA A 8 -10.150 -0.301 -5.366 1.00 13.30 O ATOM 103 CB ALA A 8 -8.859 -0.172 -2.937 1.00 72.44 C ATOM 0 H ALA A 8 -8.729 -3.013 -3.460 1.00 43.11 H new ATOM 0 HA ALA A 8 -10.767 -1.076 -2.600 1.00 15.15 H new ATOM 0 HB1 ALA A 8 -9.276 0.784 -3.255 1.00 72.44 H new ATOM 0 HB2 ALA A 8 -8.624 -0.130 -1.873 1.00 72.44 H new ATOM 0 HB3 ALA A 8 -7.949 -0.377 -3.501 1.00 72.44 H new ATOM 109 N ARG A 9 -10.754 -2.455 -5.118 1.00 35.43 N ATOM 110 CA ARG A 9 -11.171 -2.612 -6.507 1.00 75.31 C ATOM 111 C ARG A 9 -10.010 -2.336 -7.458 1.00 53.01 C ATOM 112 O ARG A 9 -10.209 -1.866 -8.578 1.00 41.03 O ATOM 113 CB ARG A 9 -12.336 -1.671 -6.821 1.00 3.04 C ATOM 114 CG ARG A 9 -13.133 -2.078 -8.050 1.00 41.40 C ATOM 115 CD ARG A 9 -14.506 -2.612 -7.670 1.00 12.01 C ATOM 116 NE ARG A 9 -15.549 -1.602 -7.831 1.00 11.15 N ATOM 117 CZ ARG A 9 -16.832 -1.825 -7.568 1.00 44.15 C ATOM 118 NH1 ARG A 9 -17.228 -3.013 -7.134 1.00 50.42 N ATOM 119 NH2 ARG A 9 -17.723 -0.856 -7.739 1.00 44.20 N ATOM 0 H ARG A 9 -10.864 -3.293 -4.547 1.00 35.43 H new ATOM 0 HA ARG A 9 -11.496 -3.643 -6.648 1.00 75.31 H new ATOM 0 HB2 ARG A 9 -13.004 -1.634 -5.961 1.00 3.04 H new ATOM 0 HB3 ARG A 9 -11.948 -0.663 -6.967 1.00 3.04 H new ATOM 0 HG2 ARG A 9 -13.245 -1.220 -8.713 1.00 41.40 H new ATOM 0 HG3 ARG A 9 -12.585 -2.840 -8.605 1.00 41.40 H new ATOM 0 HD2 ARG A 9 -14.742 -3.479 -8.288 1.00 12.01 H new ATOM 0 HD3 ARG A 9 -14.489 -2.954 -6.635 1.00 12.01 H new ATOM 0 HE ARG A 9 -15.278 -0.676 -8.163 1.00 11.15 H new ATOM 0 HH11 ARG A 9 -16.547 -3.760 -7.001 1.00 50.42 H new ATOM 0 HH12 ARG A 9 -18.214 -3.180 -6.933 1.00 50.42 H new ATOM 0 HH21 ARG A 9 -17.423 0.060 -8.072 1.00 44.20 H new ATOM 0 HH22 ARG A 9 -18.708 -1.027 -7.537 1.00 44.20 H new ATOM 133 N GLY A 10 -8.795 -2.631 -7.003 1.00 40.43 N ATOM 134 CA GLY A 10 -7.621 -2.407 -7.825 1.00 24.11 C ATOM 135 C GLY A 10 -7.173 -0.959 -7.815 1.00 20.13 C ATOM 136 O GLY A 10 -6.496 -0.506 -8.736 1.00 74.43 O ATOM 0 H GLY A 10 -8.604 -3.021 -6.080 1.00 40.43 H new ATOM 0 HA2 GLY A 10 -6.807 -3.038 -7.469 1.00 24.11 H new ATOM 0 HA3 GLY A 10 -7.836 -2.710 -8.850 1.00 24.11 H new ATOM 140 N ALA A 11 -7.553 -0.231 -6.771 1.00 52.31 N ATOM 141 CA ALA A 11 -7.186 1.174 -6.644 1.00 54.33 C ATOM 142 C ALA A 11 -5.742 1.325 -6.179 1.00 12.13 C ATOM 143 O ALA A 11 -5.293 0.619 -5.275 1.00 11.21 O ATOM 144 CB ALA A 11 -8.129 1.881 -5.682 1.00 52.52 C ATOM 0 H ALA A 11 -8.115 -0.591 -6.000 1.00 52.31 H new ATOM 0 HA ALA A 11 -7.273 1.637 -7.627 1.00 54.33 H new ATOM 0 HB1 ALA A 11 -7.843 2.929 -5.597 1.00 52.52 H new ATOM 0 HB2 ALA A 11 -9.150 1.813 -6.057 1.00 52.52 H new ATOM 0 HB3 ALA A 11 -8.070 1.408 -4.702 1.00 52.52 H new ATOM 150 N LYS A 12 -5.019 2.248 -6.802 1.00 24.21 N ATOM 151 CA LYS A 12 -3.625 2.492 -6.452 1.00 23.21 C ATOM 152 C LYS A 12 -3.501 3.683 -5.506 1.00 75.33 C ATOM 153 O LYS A 12 -4.416 4.501 -5.399 1.00 33.52 O ATOM 154 CB LYS A 12 -2.796 2.742 -7.714 1.00 1.11 C ATOM 155 CG LYS A 12 -2.476 1.477 -8.491 1.00 72.34 C ATOM 156 CD LYS A 12 -2.083 1.789 -9.927 1.00 11.41 C ATOM 157 CE LYS A 12 -1.042 0.810 -10.444 1.00 22.55 C ATOM 158 NZ LYS A 12 0.277 1.466 -10.662 1.00 74.32 N ATOM 0 H LYS A 12 -5.375 2.840 -7.552 1.00 24.21 H new ATOM 0 HA LYS A 12 -3.245 1.606 -5.944 1.00 23.21 H new ATOM 0 HB2 LYS A 12 -3.337 3.430 -8.363 1.00 1.11 H new ATOM 0 HB3 LYS A 12 -1.864 3.233 -7.435 1.00 1.11 H new ATOM 0 HG2 LYS A 12 -1.664 0.942 -7.999 1.00 72.34 H new ATOM 0 HG3 LYS A 12 -3.343 0.816 -8.485 1.00 72.34 H new ATOM 0 HD2 LYS A 12 -2.967 1.752 -10.564 1.00 11.41 H new ATOM 0 HD3 LYS A 12 -1.690 2.804 -9.986 1.00 11.41 H new ATOM 0 HE2 LYS A 12 -0.928 -0.008 -9.732 1.00 22.55 H new ATOM 0 HE3 LYS A 12 -1.389 0.372 -11.380 1.00 22.55 H new ATOM 0 HZ1 LYS A 12 0.959 0.765 -11.015 1.00 74.32 H new ATOM 0 HZ2 LYS A 12 0.174 2.230 -11.360 1.00 74.32 H new ATOM 0 HZ3 LYS A 12 0.620 1.862 -9.764 1.00 74.32 H new ATOM 172 N CYS A 13 -2.365 3.775 -4.823 1.00 73.12 N ATOM 173 CA CYS A 13 -2.121 4.867 -3.888 1.00 12.32 C ATOM 174 C CYS A 13 -1.133 5.872 -4.470 1.00 70.12 C ATOM 175 O CYS A 13 -0.358 5.565 -5.376 1.00 24.01 O ATOM 176 CB CYS A 13 -1.588 4.320 -2.562 1.00 74.02 C ATOM 177 SG CYS A 13 -2.877 3.661 -1.457 1.00 72.05 S ATOM 0 H CYS A 13 -1.599 3.106 -4.899 1.00 73.12 H new ATOM 0 HA CYS A 13 -3.067 5.378 -3.709 1.00 12.32 H new ATOM 0 HB2 CYS A 13 -0.866 3.531 -2.771 1.00 74.02 H new ATOM 0 HB3 CYS A 13 -1.051 5.114 -2.043 1.00 74.02 H new ATOM 182 N PRO A 14 -1.159 7.104 -3.939 1.00 73.15 N ATOM 183 CA PRO A 14 -0.272 8.180 -4.391 1.00 32.32 C ATOM 184 C PRO A 14 1.181 7.936 -3.998 1.00 33.11 C ATOM 185 O PRO A 14 1.518 6.888 -3.448 1.00 53.11 O ATOM 186 CB PRO A 14 -0.820 9.416 -3.673 1.00 31.43 C ATOM 187 CG PRO A 14 -1.500 8.879 -2.461 1.00 42.21 C ATOM 188 CD PRO A 14 -2.058 7.541 -2.858 1.00 1.12 C ATOM 0 HA PRO A 14 -0.261 8.271 -5.477 1.00 32.32 H new ATOM 0 HB2 PRO A 14 -0.020 10.106 -3.405 1.00 31.43 H new ATOM 0 HB3 PRO A 14 -1.516 9.966 -4.307 1.00 31.43 H new ATOM 0 HG2 PRO A 14 -0.799 8.779 -1.632 1.00 42.21 H new ATOM 0 HG3 PRO A 14 -2.293 9.549 -2.129 1.00 42.21 H new ATOM 0 HD2 PRO A 14 -2.053 6.840 -2.023 1.00 1.12 H new ATOM 0 HD3 PRO A 14 -3.090 7.621 -3.201 1.00 1.12 H new ATOM 196 N ASN A 15 2.038 8.911 -4.283 1.00 30.30 N ATOM 197 CA ASN A 15 3.456 8.801 -3.960 1.00 54.40 C ATOM 198 C ASN A 15 3.698 9.077 -2.478 1.00 33.50 C ATOM 199 O ASN A 15 2.795 9.502 -1.759 1.00 42.50 O ATOM 200 CB ASN A 15 4.272 9.775 -4.812 1.00 2.42 C ATOM 201 CG ASN A 15 3.959 9.651 -6.291 1.00 24.53 C ATOM 202 OD1 ASN A 15 3.740 10.650 -6.976 1.00 23.44 O ATOM 203 ND2 ASN A 15 3.937 8.421 -6.790 1.00 42.41 N ATOM 0 H ASN A 15 1.775 9.786 -4.737 1.00 30.30 H new ATOM 0 HA ASN A 15 3.776 7.782 -4.179 1.00 54.40 H new ATOM 0 HB2 ASN A 15 4.072 10.795 -4.485 1.00 2.42 H new ATOM 0 HB3 ASN A 15 5.334 9.592 -4.652 1.00 2.42 H new ATOM 0 HD21 ASN A 15 3.732 8.275 -7.779 1.00 42.41 H new ATOM 0 HD22 ASN A 15 4.125 7.622 -6.185 1.00 42.41 H new ATOM 210 N CYS A 16 4.925 8.833 -2.031 1.00 23.44 N ATOM 211 CA CYS A 16 5.289 9.054 -0.636 1.00 63.53 C ATOM 212 C CYS A 16 4.542 8.090 0.281 1.00 75.33 C ATOM 213 O CYS A 16 4.540 8.252 1.501 1.00 25.00 O ATOM 214 CB CYS A 16 4.986 10.498 -0.232 1.00 52.22 C ATOM 215 SG CYS A 16 5.844 11.044 1.280 1.00 14.21 S ATOM 0 H CYS A 16 5.685 8.482 -2.614 1.00 23.44 H new ATOM 0 HA CYS A 16 6.358 8.871 -0.532 1.00 63.53 H new ATOM 0 HB2 CYS A 16 5.263 11.159 -1.053 1.00 52.22 H new ATOM 0 HB3 CYS A 16 3.911 10.605 -0.086 1.00 52.22 H new ATOM 220 N LEU A 17 3.909 7.086 -0.316 1.00 53.35 N ATOM 221 CA LEU A 17 3.158 6.095 0.446 1.00 41.31 C ATOM 222 C LEU A 17 3.478 4.682 -0.034 1.00 43.30 C ATOM 223 O LEU A 17 3.969 4.490 -1.147 1.00 11.32 O ATOM 224 CB LEU A 17 1.655 6.359 0.323 1.00 21.44 C ATOM 225 CG LEU A 17 0.775 5.748 1.415 1.00 64.44 C ATOM 226 CD1 LEU A 17 1.010 6.449 2.743 1.00 42.32 C ATOM 227 CD2 LEU A 17 -0.692 5.825 1.021 1.00 1.22 C ATOM 0 H LEU A 17 3.901 6.937 -1.325 1.00 53.35 H new ATOM 0 HA LEU A 17 3.451 6.179 1.492 1.00 41.31 H new ATOM 0 HB2 LEU A 17 1.495 7.437 0.316 1.00 21.44 H new ATOM 0 HB3 LEU A 17 1.318 5.981 -0.642 1.00 21.44 H new ATOM 0 HG LEU A 17 1.045 4.698 1.529 1.00 64.44 H new ATOM 0 HD11 LEU A 17 0.376 6.001 3.508 1.00 42.32 H new ATOM 0 HD12 LEU A 17 2.056 6.342 3.031 1.00 42.32 H new ATOM 0 HD13 LEU A 17 0.767 7.507 2.644 1.00 42.32 H new ATOM 0 HD21 LEU A 17 -1.304 5.386 1.809 1.00 1.22 H new ATOM 0 HD22 LEU A 17 -0.976 6.868 0.879 1.00 1.22 H new ATOM 0 HD23 LEU A 17 -0.849 5.277 0.092 1.00 1.22 H new ATOM 239 N CYS A 18 3.195 3.698 0.813 1.00 20.52 N ATOM 240 CA CYS A 18 3.451 2.302 0.475 1.00 64.42 C ATOM 241 C CYS A 18 2.166 1.483 0.541 1.00 31.31 C ATOM 242 O CYS A 18 1.381 1.612 1.480 1.00 1.42 O ATOM 243 CB CYS A 18 4.496 1.711 1.423 1.00 3.42 C ATOM 244 SG CYS A 18 6.088 2.596 1.423 1.00 10.33 S ATOM 0 H CYS A 18 2.789 3.841 1.738 1.00 20.52 H new ATOM 0 HA CYS A 18 3.833 2.264 -0.545 1.00 64.42 H new ATOM 0 HB2 CYS A 18 4.093 1.711 2.436 1.00 3.42 H new ATOM 0 HB3 CYS A 18 4.671 0.671 1.150 1.00 3.42 H new ATOM 249 N CYS A 19 1.958 0.638 -0.464 1.00 25.13 N ATOM 250 CA CYS A 19 0.769 -0.203 -0.522 1.00 12.32 C ATOM 251 C CYS A 19 1.097 -1.636 -0.113 1.00 14.31 C ATOM 252 O CYS A 19 1.762 -2.366 -0.846 1.00 35.12 O ATOM 253 CB CYS A 19 0.175 -0.187 -1.933 1.00 24.44 C ATOM 254 SG CYS A 19 -1.423 -1.048 -2.076 1.00 74.51 S ATOM 0 H CYS A 19 2.598 0.518 -1.249 1.00 25.13 H new ATOM 0 HA CYS A 19 0.036 0.198 0.178 1.00 12.32 H new ATOM 0 HB2 CYS A 19 0.048 0.848 -2.250 1.00 24.44 H new ATOM 0 HB3 CYS A 19 0.886 -0.646 -2.620 1.00 24.44 H new ATOM 259 N GLY A 20 0.623 -2.033 1.065 1.00 63.54 N ATOM 260 CA GLY A 20 0.875 -3.376 1.552 1.00 35.04 C ATOM 261 C GLY A 20 0.197 -4.436 0.706 1.00 11.42 C ATOM 262 O GLY A 20 -0.952 -4.273 0.295 1.00 43.02 O ATOM 0 H GLY A 20 0.069 -1.448 1.690 1.00 63.54 H new ATOM 0 HA2 GLY A 20 1.950 -3.559 1.566 1.00 35.04 H new ATOM 0 HA3 GLY A 20 0.525 -3.458 2.581 1.00 35.04 H new ATOM 266 N LYS A 21 0.910 -5.526 0.444 1.00 33.45 N ATOM 267 CA LYS A 21 0.371 -6.619 -0.359 1.00 62.45 C ATOM 268 C LYS A 21 -1.052 -6.961 0.073 1.00 64.41 C ATOM 269 O LYS A 21 -1.869 -7.395 -0.739 1.00 3.41 O ATOM 270 CB LYS A 21 1.264 -7.855 -0.239 1.00 12.24 C ATOM 271 CG LYS A 21 0.852 -8.993 -1.157 1.00 60.30 C ATOM 272 CD LYS A 21 0.671 -10.291 -0.389 1.00 15.32 C ATOM 273 CE LYS A 21 1.007 -11.500 -1.249 1.00 24.03 C ATOM 274 NZ LYS A 21 2.225 -12.206 -0.760 1.00 54.23 N ATOM 0 H LYS A 21 1.863 -5.677 0.776 1.00 33.45 H new ATOM 0 HA LYS A 21 0.347 -6.296 -1.400 1.00 62.45 H new ATOM 0 HB2 LYS A 21 2.293 -7.573 -0.463 1.00 12.24 H new ATOM 0 HB3 LYS A 21 1.247 -8.207 0.793 1.00 12.24 H new ATOM 0 HG2 LYS A 21 -0.079 -8.735 -1.662 1.00 60.30 H new ATOM 0 HG3 LYS A 21 1.608 -9.129 -1.931 1.00 60.30 H new ATOM 0 HD2 LYS A 21 1.309 -10.284 0.495 1.00 15.32 H new ATOM 0 HD3 LYS A 21 -0.358 -10.367 -0.039 1.00 15.32 H new ATOM 0 HE2 LYS A 21 0.163 -12.190 -1.251 1.00 24.03 H new ATOM 0 HE3 LYS A 21 1.161 -11.181 -2.280 1.00 24.03 H new ATOM 0 HZ1 LYS A 21 2.421 -13.024 -1.372 1.00 54.23 H new ATOM 0 HZ2 LYS A 21 3.036 -11.555 -0.781 1.00 54.23 H new ATOM 0 HZ3 LYS A 21 2.069 -12.533 0.215 1.00 54.23 H new ATOM 288 N TYR A 22 -1.339 -6.761 1.354 1.00 40.32 N ATOM 289 CA TYR A 22 -2.663 -7.049 1.893 1.00 33.33 C ATOM 290 C TYR A 22 -3.620 -5.888 1.639 1.00 4.32 C ATOM 291 O TYR A 22 -4.454 -5.561 2.482 1.00 2.25 O ATOM 292 CB TYR A 22 -2.575 -7.333 3.394 1.00 33.03 C ATOM 293 CG TYR A 22 -1.740 -8.548 3.732 1.00 51.23 C ATOM 294 CD1 TYR A 22 -2.203 -9.830 3.466 1.00 14.50 C ATOM 295 CD2 TYR A 22 -0.487 -8.413 4.318 1.00 2.33 C ATOM 296 CE1 TYR A 22 -1.445 -10.943 3.774 1.00 41.21 C ATOM 297 CE2 TYR A 22 0.279 -9.519 4.628 1.00 30.05 C ATOM 298 CZ TYR A 22 -0.204 -10.782 4.354 1.00 30.20 C ATOM 299 OH TYR A 22 0.555 -11.887 4.662 1.00 3.24 O ATOM 0 H TYR A 22 -0.674 -6.401 2.038 1.00 40.32 H new ATOM 0 HA TYR A 22 -3.050 -7.932 1.385 1.00 33.33 H new ATOM 0 HB2 TYR A 22 -2.154 -6.462 3.896 1.00 33.03 H new ATOM 0 HB3 TYR A 22 -3.581 -7.473 3.789 1.00 33.03 H new ATOM 0 HD1 TYR A 22 -3.173 -9.959 3.010 1.00 14.50 H new ATOM 0 HD2 TYR A 22 -0.106 -7.426 4.535 1.00 2.33 H new ATOM 0 HE1 TYR A 22 -1.822 -11.933 3.562 1.00 41.21 H new ATOM 0 HE2 TYR A 22 1.251 -9.396 5.082 1.00 30.05 H new ATOM 0 HH TYR A 22 1.402 -11.601 5.063 1.00 3.24 H new ATOM 309 N GLY A 23 -3.492 -5.270 0.470 1.00 52.35 N ATOM 310 CA GLY A 23 -4.351 -4.152 0.124 1.00 61.11 C ATOM 311 C GLY A 23 -4.464 -3.139 1.246 1.00 33.04 C ATOM 312 O GLY A 23 -5.554 -2.644 1.537 1.00 5.12 O ATOM 0 H GLY A 23 -2.809 -5.523 -0.244 1.00 52.35 H new ATOM 0 HA2 GLY A 23 -3.961 -3.660 -0.767 1.00 61.11 H new ATOM 0 HA3 GLY A 23 -5.344 -4.525 -0.126 1.00 61.11 H new ATOM 316 N PHE A 24 -3.337 -2.830 1.878 1.00 60.52 N ATOM 317 CA PHE A 24 -3.314 -1.871 2.975 1.00 43.40 C ATOM 318 C PHE A 24 -2.229 -0.820 2.758 1.00 34.31 C ATOM 319 O PHE A 24 -1.041 -1.093 2.928 1.00 3.03 O ATOM 320 CB PHE A 24 -3.082 -2.591 4.305 1.00 13.22 C ATOM 321 CG PHE A 24 -3.396 -1.747 5.507 1.00 20.11 C ATOM 322 CD1 PHE A 24 -4.709 -1.450 5.838 1.00 23.42 C ATOM 323 CD2 PHE A 24 -2.379 -1.251 6.307 1.00 62.10 C ATOM 324 CE1 PHE A 24 -4.999 -0.672 6.942 1.00 3.54 C ATOM 325 CE2 PHE A 24 -2.664 -0.474 7.413 1.00 22.41 C ATOM 326 CZ PHE A 24 -3.976 -0.185 7.732 1.00 4.40 C ATOM 0 H PHE A 24 -2.427 -3.230 1.649 1.00 60.52 H new ATOM 0 HA PHE A 24 -4.281 -1.369 3.004 1.00 43.40 H new ATOM 0 HB2 PHE A 24 -3.695 -3.492 4.333 1.00 13.22 H new ATOM 0 HB3 PHE A 24 -2.042 -2.912 4.358 1.00 13.22 H new ATOM 0 HD1 PHE A 24 -5.514 -1.831 5.226 1.00 23.42 H new ATOM 0 HD2 PHE A 24 -1.351 -1.475 6.063 1.00 62.10 H new ATOM 0 HE1 PHE A 24 -6.026 -0.444 7.187 1.00 3.54 H new ATOM 0 HE2 PHE A 24 -1.862 -0.093 8.027 1.00 22.41 H new ATOM 0 HZ PHE A 24 -4.202 0.421 8.597 1.00 4.40 H new ATOM 336 N CYS A 25 -2.647 0.383 2.379 1.00 52.24 N ATOM 337 CA CYS A 25 -1.714 1.476 2.135 1.00 5.34 C ATOM 338 C CYS A 25 -1.431 2.247 3.423 1.00 13.30 C ATOM 339 O CYS A 25 -2.348 2.746 4.073 1.00 40.14 O ATOM 340 CB CYS A 25 -2.271 2.424 1.073 1.00 60.04 C ATOM 341 SG CYS A 25 -2.029 1.847 -0.639 1.00 42.24 S ATOM 0 H CYS A 25 -3.627 0.626 2.234 1.00 52.24 H new ATOM 0 HA CYS A 25 -0.779 1.048 1.774 1.00 5.34 H new ATOM 0 HB2 CYS A 25 -3.337 2.565 1.250 1.00 60.04 H new ATOM 0 HB3 CYS A 25 -1.797 3.399 1.187 1.00 60.04 H new ATOM 346 N GLY A 26 -0.154 2.339 3.783 1.00 54.23 N ATOM 347 CA GLY A 26 0.226 3.050 4.989 1.00 11.50 C ATOM 348 C GLY A 26 1.586 3.709 4.871 1.00 33.41 C ATOM 349 O GLY A 26 2.069 3.953 3.765 1.00 63.30 O ATOM 0 H GLY A 26 0.623 1.934 3.261 1.00 54.23 H new ATOM 0 HA2 GLY A 26 -0.524 3.809 5.211 1.00 11.50 H new ATOM 0 HA3 GLY A 26 0.234 2.355 5.829 1.00 11.50 H new ATOM 353 N SER A 27 2.204 3.998 6.010 1.00 2.34 N ATOM 354 CA SER A 27 3.514 4.638 6.029 1.00 33.33 C ATOM 355 C SER A 27 4.446 3.938 7.015 1.00 72.32 C ATOM 356 O SER A 27 4.098 2.910 7.593 1.00 73.22 O ATOM 357 CB SER A 27 3.379 6.115 6.399 1.00 52.22 C ATOM 358 OG SER A 27 4.574 6.823 6.120 1.00 43.10 O ATOM 0 H SER A 27 1.819 3.799 6.933 1.00 2.34 H new ATOM 0 HA SER A 27 3.944 4.559 5.030 1.00 33.33 H new ATOM 0 HB2 SER A 27 2.552 6.558 5.844 1.00 52.22 H new ATOM 0 HB3 SER A 27 3.137 6.207 7.458 1.00 52.22 H new ATOM 0 HG SER A 27 4.461 7.765 6.364 1.00 43.10 H new ATOM 364 N GLY A 28 5.634 4.505 7.200 1.00 62.04 N ATOM 365 CA GLY A 28 6.599 3.924 8.115 1.00 41.42 C ATOM 366 C GLY A 28 7.220 2.652 7.572 1.00 52.40 C ATOM 367 O GLY A 28 6.660 2.010 6.682 1.00 41.45 O ATOM 0 H GLY A 28 5.945 5.356 6.733 1.00 62.04 H new ATOM 0 HA2 GLY A 28 7.386 4.651 8.318 1.00 41.42 H new ATOM 0 HA3 GLY A 28 6.110 3.709 9.065 1.00 41.42 H new ATOM 371 N ASP A 29 8.379 2.286 8.107 1.00 41.41 N ATOM 372 CA ASP A 29 9.076 1.082 7.670 1.00 23.14 C ATOM 373 C ASP A 29 8.248 -0.164 7.969 1.00 30.42 C ATOM 374 O ASP A 29 8.499 -1.234 7.416 1.00 11.34 O ATOM 375 CB ASP A 29 10.439 0.980 8.357 1.00 20.51 C ATOM 376 CG ASP A 29 11.549 1.609 7.537 1.00 14.31 C ATOM 377 OD1 ASP A 29 12.159 2.589 8.015 1.00 54.20 O ATOM 378 OD2 ASP A 29 11.809 1.121 6.418 1.00 33.33 O ATOM 0 H ASP A 29 8.856 2.806 8.844 1.00 41.41 H new ATOM 0 HA ASP A 29 9.224 1.148 6.592 1.00 23.14 H new ATOM 0 HB2 ASP A 29 10.389 1.468 9.331 1.00 20.51 H new ATOM 0 HB3 ASP A 29 10.674 -0.069 8.537 1.00 20.51 H new ATOM 384 N ALA A 30 7.261 -0.016 8.846 1.00 41.42 N ATOM 385 CA ALA A 30 6.396 -1.129 9.217 1.00 71.23 C ATOM 386 C ALA A 30 5.646 -1.669 8.003 1.00 42.14 C ATOM 387 O ALA A 30 5.362 -2.864 7.918 1.00 2.42 O ATOM 388 CB ALA A 30 5.415 -0.697 10.297 1.00 15.22 C ATOM 0 H ALA A 30 7.040 0.864 9.313 1.00 41.42 H new ATOM 0 HA ALA A 30 7.023 -1.930 9.610 1.00 71.23 H new ATOM 0 HB1 ALA A 30 4.775 -1.538 10.565 1.00 15.22 H new ATOM 0 HB2 ALA A 30 5.966 -0.365 11.177 1.00 15.22 H new ATOM 0 HB3 ALA A 30 4.800 0.122 9.924 1.00 15.22 H new ATOM 394 N TYR A 31 5.327 -0.782 7.068 1.00 30.20 N ATOM 395 CA TYR A 31 4.607 -1.169 5.861 1.00 35.51 C ATOM 396 C TYR A 31 5.441 -0.885 4.615 1.00 73.32 C ATOM 397 O TYR A 31 5.174 -1.422 3.539 1.00 64.35 O ATOM 398 CB TYR A 31 3.273 -0.426 5.776 1.00 63.35 C ATOM 399 CG TYR A 31 2.336 -0.731 6.923 1.00 30.45 C ATOM 400 CD1 TYR A 31 2.046 -2.044 7.276 1.00 40.33 C ATOM 401 CD2 TYR A 31 1.741 0.290 7.651 1.00 3.02 C ATOM 402 CE1 TYR A 31 1.189 -2.328 8.323 1.00 21.32 C ATOM 403 CE2 TYR A 31 0.885 0.015 8.701 1.00 74.24 C ATOM 404 CZ TYR A 31 0.612 -1.295 9.032 1.00 13.32 C ATOM 405 OH TYR A 31 -0.241 -1.574 10.075 1.00 52.22 O ATOM 0 H TYR A 31 5.556 0.211 7.123 1.00 30.20 H new ATOM 0 HA TYR A 31 4.415 -2.241 5.911 1.00 35.51 H new ATOM 0 HB2 TYR A 31 3.465 0.647 5.750 1.00 63.35 H new ATOM 0 HB3 TYR A 31 2.782 -0.685 4.838 1.00 63.35 H new ATOM 0 HD1 TYR A 31 2.497 -2.855 6.724 1.00 40.33 H new ATOM 0 HD2 TYR A 31 1.951 1.317 7.393 1.00 3.02 H new ATOM 0 HE1 TYR A 31 0.972 -3.353 8.584 1.00 21.32 H new ATOM 0 HE2 TYR A 31 0.433 0.822 9.259 1.00 74.24 H new ATOM 0 HH TYR A 31 -0.560 -0.736 10.470 1.00 52.22 H new ATOM 415 N CYS A 32 6.452 -0.036 4.768 1.00 74.03 N ATOM 416 CA CYS A 32 7.325 0.322 3.657 1.00 33.13 C ATOM 417 C CYS A 32 8.512 -0.634 3.569 1.00 73.25 C ATOM 418 O CYS A 32 9.098 -0.816 2.502 1.00 42.44 O ATOM 419 CB CYS A 32 7.825 1.759 3.816 1.00 64.32 C ATOM 420 SG CYS A 32 6.629 3.026 3.284 1.00 14.32 S ATOM 0 H CYS A 32 6.687 0.417 5.651 1.00 74.03 H new ATOM 0 HA CYS A 32 6.749 0.245 2.735 1.00 33.13 H new ATOM 0 HB2 CYS A 32 8.078 1.930 4.862 1.00 64.32 H new ATOM 0 HB3 CYS A 32 8.744 1.878 3.242 1.00 64.32 H new ATOM 425 N GLY A 33 8.859 -1.243 4.698 1.00 3.14 N ATOM 426 CA GLY A 33 9.973 -2.173 4.727 1.00 63.20 C ATOM 427 C GLY A 33 9.781 -3.337 3.776 1.00 24.32 C ATOM 428 O GLY A 33 8.671 -3.588 3.308 1.00 61.51 O ATOM 0 H GLY A 33 8.389 -1.109 5.593 1.00 3.14 H new ATOM 0 HA2 GLY A 33 10.891 -1.644 4.469 1.00 63.20 H new ATOM 0 HA3 GLY A 33 10.099 -2.553 5.741 1.00 63.20 H new ATOM 432 N ALA A 34 10.866 -4.049 3.489 1.00 12.34 N ATOM 433 CA ALA A 34 10.812 -5.194 2.587 1.00 53.50 C ATOM 434 C ALA A 34 10.275 -6.429 3.301 1.00 0.43 C ATOM 435 O ALA A 34 10.939 -6.995 4.169 1.00 43.42 O ATOM 436 CB ALA A 34 12.190 -5.475 2.007 1.00 5.41 C ATOM 0 H ALA A 34 11.793 -3.854 3.868 1.00 12.34 H new ATOM 0 HA ALA A 34 10.130 -4.952 1.772 1.00 53.50 H new ATOM 0 HB1 ALA A 34 12.134 -6.332 1.336 1.00 5.41 H new ATOM 0 HB2 ALA A 34 12.537 -4.602 1.453 1.00 5.41 H new ATOM 0 HB3 ALA A 34 12.888 -5.692 2.816 1.00 5.41 H new ATOM 442 N GLY A 35 9.066 -6.844 2.930 1.00 63.33 N ATOM 443 CA GLY A 35 8.461 -8.010 3.546 1.00 71.03 C ATOM 444 C GLY A 35 6.952 -8.026 3.396 1.00 21.13 C ATOM 445 O GLY A 35 6.331 -9.088 3.421 1.00 22.13 O ATOM 0 H GLY A 35 8.496 -6.393 2.214 1.00 63.33 H new ATOM 0 HA2 GLY A 35 8.878 -8.912 3.097 1.00 71.03 H new ATOM 0 HA3 GLY A 35 8.718 -8.033 4.605 1.00 71.03 H new ATOM 449 N SER A 36 6.361 -6.846 3.242 1.00 25.40 N ATOM 450 CA SER A 36 4.915 -6.728 3.093 1.00 65.31 C ATOM 451 C SER A 36 4.561 -5.673 2.051 1.00 52.31 C ATOM 452 O SER A 36 3.405 -5.265 1.930 1.00 4.22 O ATOM 453 CB SER A 36 4.271 -6.373 4.435 1.00 33.41 C ATOM 454 OG SER A 36 2.860 -6.479 4.366 1.00 73.23 O ATOM 0 H SER A 36 6.861 -5.957 3.217 1.00 25.40 H new ATOM 0 HA SER A 36 4.529 -7.690 2.756 1.00 65.31 H new ATOM 0 HB2 SER A 36 4.651 -7.037 5.212 1.00 33.41 H new ATOM 0 HB3 SER A 36 4.549 -5.358 4.719 1.00 33.41 H new ATOM 0 HG SER A 36 2.542 -6.075 3.532 1.00 73.23 H new ATOM 460 N CYS A 37 5.564 -5.233 1.298 1.00 52.20 N ATOM 461 CA CYS A 37 5.360 -4.225 0.264 1.00 12.24 C ATOM 462 C CYS A 37 5.019 -4.876 -1.072 1.00 34.54 C ATOM 463 O CYS A 37 5.664 -5.840 -1.487 1.00 53.52 O ATOM 464 CB CYS A 37 6.611 -3.358 0.116 1.00 65.33 C ATOM 465 SG CYS A 37 6.343 -1.821 -0.826 1.00 44.41 S ATOM 0 H CYS A 37 6.527 -5.559 1.385 1.00 52.20 H new ATOM 0 HA CYS A 37 4.522 -3.596 0.565 1.00 12.24 H new ATOM 0 HB2 CYS A 37 6.983 -3.103 1.108 1.00 65.33 H new ATOM 0 HB3 CYS A 37 7.389 -3.942 -0.376 1.00 65.33 H new ATOM 470 N GLN A 38 4.001 -4.345 -1.741 1.00 64.34 N ATOM 471 CA GLN A 38 3.574 -4.875 -3.031 1.00 2.11 C ATOM 472 C GLN A 38 3.583 -3.785 -4.098 1.00 45.20 C ATOM 473 O GLN A 38 4.183 -3.947 -5.160 1.00 64.31 O ATOM 474 CB GLN A 38 2.175 -5.483 -2.917 1.00 34.11 C ATOM 475 CG GLN A 38 1.532 -5.784 -4.262 1.00 44.01 C ATOM 476 CD GLN A 38 0.149 -6.390 -4.124 1.00 31.35 C ATOM 477 OE1 GLN A 38 -0.057 -7.567 -4.425 1.00 40.35 O ATOM 478 NE2 GLN A 38 -0.806 -5.589 -3.669 1.00 11.53 N ATOM 0 H GLN A 38 3.456 -3.548 -1.411 1.00 64.34 H new ATOM 0 HA GLN A 38 4.278 -5.653 -3.328 1.00 2.11 H new ATOM 0 HB2 GLN A 38 2.234 -6.404 -2.337 1.00 34.11 H new ATOM 0 HB3 GLN A 38 1.534 -4.798 -2.362 1.00 34.11 H new ATOM 0 HG2 GLN A 38 1.465 -4.864 -4.843 1.00 44.01 H new ATOM 0 HG3 GLN A 38 2.170 -6.468 -4.821 1.00 44.01 H new ATOM 0 HE21 GLN A 38 -0.590 -4.621 -3.432 1.00 11.53 H new ATOM 0 HE22 GLN A 38 -1.756 -5.942 -3.556 1.00 11.53 H new ATOM 487 N SER A 39 2.912 -2.675 -3.808 1.00 43.20 N ATOM 488 CA SER A 39 2.839 -1.559 -4.744 1.00 30.15 C ATOM 489 C SER A 39 3.258 -0.256 -4.070 1.00 50.52 C ATOM 490 O SER A 39 3.179 -0.123 -2.848 1.00 34.31 O ATOM 491 CB SER A 39 1.420 -1.425 -5.301 1.00 24.23 C ATOM 492 OG SER A 39 1.415 -0.688 -6.511 1.00 53.11 O ATOM 0 H SER A 39 2.411 -2.524 -2.932 1.00 43.20 H new ATOM 0 HA SER A 39 3.527 -1.760 -5.565 1.00 30.15 H new ATOM 0 HB2 SER A 39 0.998 -2.415 -5.473 1.00 24.23 H new ATOM 0 HB3 SER A 39 0.783 -0.930 -4.568 1.00 24.23 H new ATOM 0 HG SER A 39 0.531 -0.752 -6.929 1.00 53.11 H new ATOM 498 N GLN A 40 3.702 0.703 -4.875 1.00 25.44 N ATOM 499 CA GLN A 40 4.135 1.996 -4.358 1.00 4.41 C ATOM 500 C GLN A 40 5.266 1.827 -3.348 1.00 42.23 C ATOM 501 O GLN A 40 5.256 2.442 -2.281 1.00 2.15 O ATOM 502 CB GLN A 40 2.959 2.728 -3.707 1.00 32.04 C ATOM 503 CG GLN A 40 1.928 3.228 -4.705 1.00 43.01 C ATOM 504 CD GLN A 40 1.028 2.123 -5.220 1.00 31.34 C ATOM 505 OE1 GLN A 40 0.448 1.365 -4.441 1.00 52.53 O ATOM 506 NE2 GLN A 40 0.908 2.023 -6.538 1.00 34.33 N ATOM 0 H GLN A 40 3.772 0.609 -5.888 1.00 25.44 H new ATOM 0 HA GLN A 40 4.505 2.589 -5.195 1.00 4.41 H new ATOM 0 HB2 GLN A 40 2.472 2.058 -2.998 1.00 32.04 H new ATOM 0 HB3 GLN A 40 3.340 3.574 -3.135 1.00 32.04 H new ATOM 0 HG2 GLN A 40 1.317 3.999 -4.235 1.00 43.01 H new ATOM 0 HG3 GLN A 40 2.440 3.696 -5.546 1.00 43.01 H new ATOM 0 HE21 GLN A 40 1.407 2.672 -7.146 1.00 34.33 H new ATOM 0 HE22 GLN A 40 0.317 1.297 -6.943 1.00 34.33 H new ATOM 515 N CYS A 41 6.239 0.990 -3.691 1.00 13.40 N ATOM 516 CA CYS A 41 7.377 0.740 -2.815 1.00 2.34 C ATOM 517 C CYS A 41 8.411 1.855 -2.933 1.00 53.04 C ATOM 518 O CYS A 41 9.530 1.632 -3.395 1.00 20.34 O ATOM 519 CB CYS A 41 8.021 -0.607 -3.153 1.00 71.13 C ATOM 520 SG CYS A 41 7.017 -2.051 -2.682 1.00 12.34 S ATOM 0 H CYS A 41 6.262 0.473 -4.570 1.00 13.40 H new ATOM 0 HA CYS A 41 7.014 0.714 -1.788 1.00 2.34 H new ATOM 0 HB2 CYS A 41 8.214 -0.646 -4.225 1.00 71.13 H new ATOM 0 HB3 CYS A 41 8.987 -0.671 -2.653 1.00 71.13 H new ATOM 525 N ARG A 42 8.028 3.057 -2.512 1.00 35.43 N ATOM 526 CA ARG A 42 8.921 4.207 -2.572 1.00 23.41 C ATOM 527 C ARG A 42 8.385 5.356 -1.724 1.00 32.21 C ATOM 528 O ARG A 42 8.682 6.522 -1.980 1.00 43.35 O ATOM 529 CB ARG A 42 9.098 4.668 -4.021 1.00 14.41 C ATOM 530 CG ARG A 42 10.297 5.578 -4.228 1.00 52.15 C ATOM 531 CD ARG A 42 11.084 5.190 -5.470 1.00 50.20 C ATOM 532 NE ARG A 42 12.330 5.943 -5.586 1.00 34.22 N ATOM 533 CZ ARG A 42 13.037 6.025 -6.707 1.00 72.33 C ATOM 534 NH1 ARG A 42 12.623 5.404 -7.803 1.00 12.31 N ATOM 535 NH2 ARG A 42 14.161 6.730 -6.735 1.00 4.45 N ATOM 0 H ARG A 42 7.106 3.259 -2.126 1.00 35.43 H new ATOM 0 HA ARG A 42 9.889 3.904 -2.173 1.00 23.41 H new ATOM 0 HB2 ARG A 42 9.202 3.792 -4.662 1.00 14.41 H new ATOM 0 HB3 ARG A 42 8.196 5.191 -4.340 1.00 14.41 H new ATOM 0 HG2 ARG A 42 9.960 6.611 -4.318 1.00 52.15 H new ATOM 0 HG3 ARG A 42 10.947 5.529 -3.354 1.00 52.15 H new ATOM 0 HD2 ARG A 42 11.307 4.123 -5.440 1.00 50.20 H new ATOM 0 HD3 ARG A 42 10.472 5.363 -6.355 1.00 50.20 H new ATOM 0 HE ARG A 42 12.676 6.433 -4.761 1.00 34.22 H new ATOM 0 HH11 ARG A 42 11.759 4.862 -7.786 1.00 12.31 H new ATOM 0 HH12 ARG A 42 13.168 5.469 -8.663 1.00 12.31 H new ATOM 0 HH21 ARG A 42 14.483 7.210 -5.895 1.00 4.45 H new ATOM 0 HH22 ARG A 42 14.703 6.792 -7.597 1.00 4.45 H new ATOM 549 N GLY A 43 7.591 5.018 -0.712 1.00 21.23 N ATOM 550 CA GLY A 43 7.025 6.032 0.158 1.00 32.11 C ATOM 551 C GLY A 43 8.073 6.705 1.023 1.00 12.34 C ATOM 552 O GLY A 43 9.255 6.366 0.956 1.00 33.15 O ATOM 0 H GLY A 43 7.330 4.060 -0.479 1.00 21.23 H new ATOM 0 HA2 GLY A 43 6.520 6.785 -0.447 1.00 32.11 H new ATOM 0 HA3 GLY A 43 6.269 5.577 0.797 1.00 32.11 H new ATOM 556 N CYS A 44 7.641 7.662 1.837 1.00 33.40 N ATOM 557 CA CYS A 44 8.550 8.386 2.717 1.00 52.31 C ATOM 558 C CYS A 44 8.562 7.770 4.112 1.00 5.32 C ATOM 559 O CYS A 44 9.286 8.226 4.998 1.00 72.41 O ATOM 560 CB CYS A 44 8.146 9.859 2.801 1.00 30.31 C ATOM 561 SG CYS A 44 7.771 10.620 1.189 1.00 45.15 S ATOM 0 H CYS A 44 6.666 7.954 1.905 1.00 33.40 H new ATOM 0 HA CYS A 44 9.554 8.315 2.299 1.00 52.31 H new ATOM 0 HB2 CYS A 44 7.271 9.949 3.445 1.00 30.31 H new ATOM 0 HB3 CYS A 44 8.951 10.419 3.277 1.00 30.31 H new