USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 265 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 SER OG : rot 170:sc= -0.416 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.06 K(o=-2.5,f=-6.2!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.11) USER MOD Single : A 7 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.012) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.122 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -43:sc= 0.51 USER MOD Single : A 38 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.754 6.072 7.233 1.00 5.05 N ATOM 2 CA ALA A 1 -4.826 4.698 6.754 1.00 22.33 C ATOM 3 C ALA A 1 -5.782 4.577 5.572 1.00 41.21 C ATOM 4 O ALA A 1 -6.933 5.006 5.648 1.00 10.35 O ATOM 5 CB ALA A 1 -5.255 3.768 7.880 1.00 34.14 C ATOM 0 H1 ALA A 1 -4.097 6.125 8.037 1.00 5.05 H new ATOM 0 H2 ALA A 1 -4.415 6.689 6.468 1.00 5.05 H new ATOM 0 H3 ALA A 1 -5.699 6.384 7.537 1.00 5.05 H new ATOM 0 HA ALA A 1 -3.832 4.406 6.415 1.00 22.33 H new ATOM 0 HB1 ALA A 1 -5.305 2.745 7.508 1.00 34.14 H new ATOM 0 HB2 ALA A 1 -4.532 3.824 8.693 1.00 34.14 H new ATOM 0 HB3 ALA A 1 -6.237 4.069 8.246 1.00 34.14 H new ATOM 11 N GLN A 2 -5.297 3.992 4.482 1.00 72.31 N ATOM 12 CA GLN A 2 -6.109 3.817 3.284 1.00 42.34 C ATOM 13 C GLN A 2 -5.906 2.429 2.687 1.00 75.32 C ATOM 14 O GLN A 2 -4.817 1.860 2.769 1.00 13.10 O ATOM 15 CB GLN A 2 -5.763 4.887 2.247 1.00 61.44 C ATOM 16 CG GLN A 2 -4.269 5.061 2.027 1.00 43.42 C ATOM 17 CD GLN A 2 -3.730 6.329 2.660 1.00 11.01 C ATOM 18 OE1 GLN A 2 -3.156 6.297 3.750 1.00 34.31 O ATOM 19 NE2 GLN A 2 -3.911 7.455 1.980 1.00 1.00 N ATOM 0 H GLN A 2 -4.346 3.631 4.404 1.00 72.31 H new ATOM 0 HA GLN A 2 -7.156 3.921 3.567 1.00 42.34 H new ATOM 0 HB2 GLN A 2 -6.234 4.628 1.299 1.00 61.44 H new ATOM 0 HB3 GLN A 2 -6.188 5.839 2.564 1.00 61.44 H new ATOM 0 HG2 GLN A 2 -3.742 4.201 2.440 1.00 43.42 H new ATOM 0 HG3 GLN A 2 -4.063 5.077 0.957 1.00 43.42 H new ATOM 0 HE21 GLN A 2 -4.392 7.436 1.081 1.00 1.00 H new ATOM 0 HE22 GLN A 2 -3.569 8.339 2.357 1.00 1.00 H new ATOM 28 N ARG A 3 -6.961 1.889 2.084 1.00 42.33 N ATOM 29 CA ARG A 3 -6.898 0.567 1.474 1.00 40.22 C ATOM 30 C ARG A 3 -6.645 0.673 -0.027 1.00 34.03 C ATOM 31 O ARG A 3 -7.143 1.583 -0.689 1.00 71.10 O ATOM 32 CB ARG A 3 -8.199 -0.198 1.730 1.00 22.22 C ATOM 33 CG ARG A 3 -8.536 -0.349 3.204 1.00 11.10 C ATOM 34 CD ARG A 3 -9.379 -1.589 3.459 1.00 64.03 C ATOM 35 NE ARG A 3 -8.738 -2.503 4.400 1.00 40.44 N ATOM 36 CZ ARG A 3 -9.392 -3.446 5.070 1.00 44.13 C ATOM 37 NH1 ARG A 3 -10.698 -3.597 4.903 1.00 23.23 N ATOM 38 NH2 ARG A 3 -8.738 -4.238 5.909 1.00 14.23 N ATOM 0 H ARG A 3 -7.869 2.347 2.005 1.00 42.33 H new ATOM 0 HA ARG A 3 -6.069 0.024 1.927 1.00 40.22 H new ATOM 0 HB2 ARG A 3 -9.018 0.318 1.230 1.00 22.22 H new ATOM 0 HB3 ARG A 3 -8.123 -1.188 1.280 1.00 22.22 H new ATOM 0 HG2 ARG A 3 -7.615 -0.408 3.785 1.00 11.10 H new ATOM 0 HG3 ARG A 3 -9.074 0.535 3.548 1.00 11.10 H new ATOM 0 HD2 ARG A 3 -10.352 -1.292 3.849 1.00 64.03 H new ATOM 0 HD3 ARG A 3 -9.558 -2.106 2.516 1.00 64.03 H new ATOM 0 HE ARG A 3 -7.733 -2.413 4.551 1.00 40.44 H new ATOM 0 HH11 ARG A 3 -11.204 -2.989 4.259 1.00 23.23 H new ATOM 0 HH12 ARG A 3 -11.198 -4.322 5.418 1.00 23.23 H new ATOM 0 HH21 ARG A 3 -7.733 -4.123 6.040 1.00 14.23 H new ATOM 0 HH22 ARG A 3 -9.240 -4.962 6.423 1.00 14.23 H new ATOM 52 N CYS A 4 -5.867 -0.266 -0.557 1.00 72.14 N ATOM 53 CA CYS A 4 -5.545 -0.279 -1.980 1.00 10.42 C ATOM 54 C CYS A 4 -5.528 -1.706 -2.520 1.00 41.01 C ATOM 55 O CYS A 4 -5.873 -2.652 -1.814 1.00 4.22 O ATOM 56 CB CYS A 4 -4.190 0.387 -2.223 1.00 22.21 C ATOM 57 SG CYS A 4 -2.885 -0.136 -1.065 1.00 43.44 S ATOM 0 H CYS A 4 -5.448 -1.027 -0.023 1.00 72.14 H new ATOM 0 HA CYS A 4 -6.317 0.281 -2.508 1.00 10.42 H new ATOM 0 HB2 CYS A 4 -3.867 0.168 -3.241 1.00 22.21 H new ATOM 0 HB3 CYS A 4 -4.311 1.468 -2.153 1.00 22.21 H new ATOM 62 N GLY A 5 -5.124 -1.851 -3.778 1.00 2.45 N ATOM 63 CA GLY A 5 -5.069 -3.165 -4.392 1.00 23.45 C ATOM 64 C GLY A 5 -6.441 -3.789 -4.551 1.00 51.23 C ATOM 65 O GLY A 5 -7.437 -3.082 -4.707 1.00 13.32 O ATOM 0 H GLY A 5 -4.834 -1.083 -4.383 1.00 2.45 H new ATOM 0 HA2 GLY A 5 -4.594 -3.086 -5.370 1.00 23.45 H new ATOM 0 HA3 GLY A 5 -4.444 -3.820 -3.786 1.00 23.45 H new ATOM 69 N ASP A 6 -6.494 -5.115 -4.515 1.00 34.21 N ATOM 70 CA ASP A 6 -7.755 -5.835 -4.657 1.00 70.21 C ATOM 71 C ASP A 6 -8.743 -5.420 -3.571 1.00 32.32 C ATOM 72 O ASP A 6 -9.951 -5.605 -3.716 1.00 30.23 O ATOM 73 CB ASP A 6 -7.514 -7.345 -4.597 1.00 52.45 C ATOM 74 CG ASP A 6 -8.366 -8.106 -5.594 1.00 51.50 C ATOM 75 OD1 ASP A 6 -8.023 -9.267 -5.903 1.00 61.03 O ATOM 76 OD2 ASP A 6 -9.376 -7.543 -6.063 1.00 50.14 O ATOM 0 H ASP A 6 -5.678 -5.714 -4.389 1.00 34.21 H new ATOM 0 HA ASP A 6 -8.183 -5.582 -5.627 1.00 70.21 H new ATOM 0 HB2 ASP A 6 -6.461 -7.550 -4.791 1.00 52.45 H new ATOM 0 HB3 ASP A 6 -7.728 -7.705 -3.591 1.00 52.45 H new ATOM 82 N GLN A 7 -8.219 -4.860 -2.486 1.00 12.13 N ATOM 83 CA GLN A 7 -9.056 -4.421 -1.375 1.00 73.11 C ATOM 84 C GLN A 7 -9.663 -3.051 -1.658 1.00 72.52 C ATOM 85 O GLN A 7 -10.399 -2.505 -0.837 1.00 23.10 O ATOM 86 CB GLN A 7 -8.239 -4.373 -0.082 1.00 52.15 C ATOM 87 CG GLN A 7 -7.947 -5.744 0.504 1.00 13.32 C ATOM 88 CD GLN A 7 -8.062 -5.769 2.016 1.00 32.04 C ATOM 89 OE1 GLN A 7 -8.871 -6.510 2.575 1.00 3.13 O ATOM 90 NE2 GLN A 7 -7.251 -4.959 2.685 1.00 24.31 N ATOM 0 H GLN A 7 -7.221 -4.700 -2.352 1.00 12.13 H new ATOM 0 HA GLN A 7 -9.867 -5.140 -1.258 1.00 73.11 H new ATOM 0 HB2 GLN A 7 -7.296 -3.862 -0.277 1.00 52.15 H new ATOM 0 HB3 GLN A 7 -8.777 -3.779 0.656 1.00 52.15 H new ATOM 0 HG2 GLN A 7 -8.638 -6.471 0.079 1.00 13.32 H new ATOM 0 HG3 GLN A 7 -6.942 -6.052 0.215 1.00 13.32 H new ATOM 0 HE21 GLN A 7 -6.596 -4.362 2.180 1.00 24.31 H new ATOM 0 HE22 GLN A 7 -7.283 -4.934 3.704 1.00 24.31 H new ATOM 99 N ALA A 8 -9.348 -2.500 -2.826 1.00 71.30 N ATOM 100 CA ALA A 8 -9.864 -1.194 -3.219 1.00 21.14 C ATOM 101 C ALA A 8 -10.245 -1.176 -4.695 1.00 31.22 C ATOM 102 O ALA A 8 -10.104 -0.156 -5.370 1.00 32.30 O ATOM 103 CB ALA A 8 -8.837 -0.111 -2.924 1.00 44.40 C ATOM 0 H ALA A 8 -8.738 -2.938 -3.516 1.00 71.30 H new ATOM 0 HA ALA A 8 -10.763 -0.995 -2.636 1.00 21.14 H new ATOM 0 HB1 ALA A 8 -9.235 0.859 -3.222 1.00 44.40 H new ATOM 0 HB2 ALA A 8 -8.616 -0.100 -1.857 1.00 44.40 H new ATOM 0 HB3 ALA A 8 -7.923 -0.315 -3.481 1.00 44.40 H new ATOM 109 N ARG A 9 -10.727 -2.311 -5.192 1.00 61.04 N ATOM 110 CA ARG A 9 -11.127 -2.425 -6.589 1.00 64.43 C ATOM 111 C ARG A 9 -9.940 -2.178 -7.516 1.00 44.25 C ATOM 112 O ARG A 9 -10.105 -1.709 -8.641 1.00 73.52 O ATOM 113 CB ARG A 9 -12.248 -1.432 -6.904 1.00 13.14 C ATOM 114 CG ARG A 9 -13.039 -1.784 -8.152 1.00 34.22 C ATOM 115 CD ARG A 9 -14.534 -1.623 -7.929 1.00 53.30 C ATOM 116 NE ARG A 9 -15.299 -1.856 -9.152 1.00 12.53 N ATOM 117 CZ ARG A 9 -16.593 -1.578 -9.273 1.00 62.44 C ATOM 118 NH1 ARG A 9 -17.261 -1.058 -8.253 1.00 74.42 N ATOM 119 NH2 ARG A 9 -17.219 -1.818 -10.418 1.00 23.41 N ATOM 0 H ARG A 9 -10.850 -3.165 -4.647 1.00 61.04 H new ATOM 0 HA ARG A 9 -11.492 -3.439 -6.755 1.00 64.43 H new ATOM 0 HB2 ARG A 9 -12.929 -1.384 -6.054 1.00 13.14 H new ATOM 0 HB3 ARG A 9 -11.818 -0.438 -7.025 1.00 13.14 H new ATOM 0 HG2 ARG A 9 -12.722 -1.145 -8.977 1.00 34.22 H new ATOM 0 HG3 ARG A 9 -12.822 -2.812 -8.443 1.00 34.22 H new ATOM 0 HD2 ARG A 9 -14.862 -2.320 -7.158 1.00 53.30 H new ATOM 0 HD3 ARG A 9 -14.739 -0.618 -7.559 1.00 53.30 H new ATOM 0 HE ARG A 9 -14.814 -2.253 -9.956 1.00 12.53 H new ATOM 0 HH11 ARG A 9 -16.782 -0.870 -7.372 1.00 74.42 H new ATOM 0 HH12 ARG A 9 -18.254 -0.846 -8.349 1.00 74.42 H new ATOM 0 HH21 ARG A 9 -16.707 -2.216 -11.205 1.00 23.41 H new ATOM 0 HH22 ARG A 9 -18.212 -1.605 -10.511 1.00 23.41 H new ATOM 133 N GLY A 10 -8.742 -2.494 -7.033 1.00 3.34 N ATOM 134 CA GLY A 10 -7.545 -2.298 -7.830 1.00 15.13 C ATOM 135 C GLY A 10 -7.073 -0.859 -7.823 1.00 55.42 C ATOM 136 O GLY A 10 -6.347 -0.433 -8.721 1.00 71.15 O ATOM 0 H GLY A 10 -8.579 -2.882 -6.104 1.00 3.34 H new ATOM 0 HA2 GLY A 10 -6.750 -2.940 -7.450 1.00 15.13 H new ATOM 0 HA3 GLY A 10 -7.741 -2.608 -8.857 1.00 15.13 H new ATOM 140 N ALA A 11 -7.487 -0.107 -6.809 1.00 52.32 N ATOM 141 CA ALA A 11 -7.103 1.294 -6.689 1.00 23.43 C ATOM 142 C ALA A 11 -5.680 1.429 -6.156 1.00 11.12 C ATOM 143 O ALA A 11 -5.330 0.836 -5.135 1.00 3.03 O ATOM 144 CB ALA A 11 -8.078 2.035 -5.787 1.00 71.24 C ATOM 0 H ALA A 11 -8.089 -0.445 -6.058 1.00 52.32 H new ATOM 0 HA ALA A 11 -7.136 1.740 -7.683 1.00 23.43 H new ATOM 0 HB1 ALA A 11 -7.778 3.080 -5.707 1.00 71.24 H new ATOM 0 HB2 ALA A 11 -9.081 1.977 -6.210 1.00 71.24 H new ATOM 0 HB3 ALA A 11 -8.075 1.580 -4.796 1.00 71.24 H new ATOM 150 N LYS A 12 -4.863 2.210 -6.854 1.00 5.33 N ATOM 151 CA LYS A 12 -3.478 2.423 -6.450 1.00 21.31 C ATOM 152 C LYS A 12 -3.359 3.634 -5.529 1.00 14.44 C ATOM 153 O LYS A 12 -4.267 4.462 -5.457 1.00 43.32 O ATOM 154 CB LYS A 12 -2.591 2.618 -7.681 1.00 72.50 C ATOM 155 CG LYS A 12 -2.657 1.464 -8.667 1.00 31.21 C ATOM 156 CD LYS A 12 -2.011 1.826 -9.994 1.00 72.11 C ATOM 157 CE LYS A 12 -2.661 1.084 -11.152 1.00 41.42 C ATOM 158 NZ LYS A 12 -2.576 1.856 -12.423 1.00 10.34 N ATOM 0 H LYS A 12 -5.136 2.706 -7.702 1.00 5.33 H new ATOM 0 HA LYS A 12 -3.145 1.540 -5.905 1.00 21.31 H new ATOM 0 HB2 LYS A 12 -2.886 3.536 -8.189 1.00 72.50 H new ATOM 0 HB3 LYS A 12 -1.559 2.750 -7.357 1.00 72.50 H new ATOM 0 HG2 LYS A 12 -2.157 0.593 -8.243 1.00 31.21 H new ATOM 0 HG3 LYS A 12 -3.698 1.185 -8.832 1.00 31.21 H new ATOM 0 HD2 LYS A 12 -2.092 2.901 -10.158 1.00 72.11 H new ATOM 0 HD3 LYS A 12 -0.948 1.588 -9.959 1.00 72.11 H new ATOM 0 HE2 LYS A 12 -2.176 0.117 -11.282 1.00 41.42 H new ATOM 0 HE3 LYS A 12 -3.707 0.887 -10.916 1.00 41.42 H new ATOM 0 HZ1 LYS A 12 -3.030 1.317 -13.188 1.00 10.34 H new ATOM 0 HZ2 LYS A 12 -3.061 2.769 -12.308 1.00 10.34 H new ATOM 0 HZ3 LYS A 12 -1.578 2.022 -12.662 1.00 10.34 H new ATOM 172 N CYS A 13 -2.234 3.730 -4.828 1.00 1.14 N ATOM 173 CA CYS A 13 -1.996 4.838 -3.912 1.00 64.03 C ATOM 174 C CYS A 13 -0.987 5.822 -4.499 1.00 22.35 C ATOM 175 O CYS A 13 -0.199 5.486 -5.384 1.00 12.00 O ATOM 176 CB CYS A 13 -1.492 4.316 -2.565 1.00 32.21 C ATOM 177 SG CYS A 13 -2.808 3.694 -1.470 1.00 41.15 S ATOM 0 H CYS A 13 -1.473 3.053 -4.877 1.00 1.14 H new ATOM 0 HA CYS A 13 -2.941 5.360 -3.760 1.00 64.03 H new ATOM 0 HB2 CYS A 13 -0.774 3.516 -2.743 1.00 32.21 H new ATOM 0 HB3 CYS A 13 -0.957 5.117 -2.054 1.00 32.21 H new ATOM 182 N PRO A 14 -1.009 7.064 -3.995 1.00 75.42 N ATOM 183 CA PRO A 14 -0.102 8.121 -4.453 1.00 54.21 C ATOM 184 C PRO A 14 1.340 7.870 -4.030 1.00 65.03 C ATOM 185 O PRO A 14 1.656 6.831 -3.452 1.00 74.33 O ATOM 186 CB PRO A 14 -0.650 9.377 -3.771 1.00 73.54 C ATOM 187 CG PRO A 14 -1.357 8.875 -2.561 1.00 21.34 C ATOM 188 CD PRO A 14 -1.922 7.533 -2.939 1.00 43.23 C ATOM 0 HA PRO A 14 -0.070 8.189 -5.540 1.00 54.21 H new ATOM 0 HB2 PRO A 14 0.153 10.064 -3.504 1.00 73.54 H new ATOM 0 HB3 PRO A 14 -1.329 9.920 -4.429 1.00 73.54 H new ATOM 0 HG2 PRO A 14 -0.672 8.787 -1.717 1.00 21.34 H new ATOM 0 HG3 PRO A 14 -2.149 9.561 -2.259 1.00 21.34 H new ATOM 0 HD2 PRO A 14 -1.938 6.850 -2.090 1.00 43.23 H new ATOM 0 HD3 PRO A 14 -2.947 7.616 -3.301 1.00 43.23 H new ATOM 196 N ASN A 15 2.213 8.830 -4.321 1.00 53.33 N ATOM 197 CA ASN A 15 3.624 8.712 -3.970 1.00 43.34 C ATOM 198 C ASN A 15 3.842 9.009 -2.489 1.00 14.22 C ATOM 199 O ASN A 15 2.928 9.451 -1.792 1.00 33.54 O ATOM 200 CB ASN A 15 4.464 9.667 -4.822 1.00 12.05 C ATOM 201 CG ASN A 15 4.555 9.222 -6.269 1.00 11.45 C ATOM 202 OD1 ASN A 15 3.669 9.506 -7.074 1.00 73.25 O ATOM 203 ND2 ASN A 15 5.630 8.519 -6.605 1.00 24.40 N ATOM 0 H ASN A 15 1.968 9.697 -4.799 1.00 53.33 H new ATOM 0 HA ASN A 15 3.938 7.687 -4.167 1.00 43.34 H new ATOM 0 HB2 ASN A 15 4.030 10.666 -4.778 1.00 12.05 H new ATOM 0 HB3 ASN A 15 5.468 9.737 -4.402 1.00 12.05 H new ATOM 0 HD21 ASN A 15 5.746 8.191 -7.564 1.00 24.40 H new ATOM 0 HD22 ASN A 15 6.340 8.307 -5.904 1.00 24.40 H new ATOM 210 N CYS A 16 5.059 8.762 -2.016 1.00 53.33 N ATOM 211 CA CYS A 16 5.400 9.001 -0.619 1.00 52.44 C ATOM 212 C CYS A 16 4.628 8.057 0.299 1.00 73.42 C ATOM 213 O CYS A 16 4.606 8.237 1.517 1.00 53.23 O ATOM 214 CB CYS A 16 5.100 10.453 -0.241 1.00 63.15 C ATOM 215 SG CYS A 16 5.937 11.015 1.277 1.00 31.33 S ATOM 0 H CYS A 16 5.826 8.396 -2.580 1.00 53.33 H new ATOM 0 HA CYS A 16 6.466 8.811 -0.494 1.00 52.44 H new ATOM 0 HB2 CYS A 16 5.395 11.100 -1.067 1.00 63.15 H new ATOM 0 HB3 CYS A 16 4.024 10.569 -0.114 1.00 63.15 H new ATOM 220 N LEU A 17 3.998 7.049 -0.294 1.00 74.21 N ATOM 221 CA LEU A 17 3.225 6.075 0.469 1.00 14.44 C ATOM 222 C LEU A 17 3.536 4.654 0.010 1.00 32.01 C ATOM 223 O LEU A 17 4.043 4.443 -1.093 1.00 15.32 O ATOM 224 CB LEU A 17 1.728 6.354 0.323 1.00 62.41 C ATOM 225 CG LEU A 17 0.827 5.766 1.409 1.00 70.21 C ATOM 226 CD1 LEU A 17 1.061 6.470 2.736 1.00 52.35 C ATOM 227 CD2 LEU A 17 -0.635 5.867 1.001 1.00 54.51 C ATOM 0 H LEU A 17 4.007 6.885 -1.301 1.00 74.21 H new ATOM 0 HA LEU A 17 3.504 6.168 1.518 1.00 14.44 H new ATOM 0 HB2 LEU A 17 1.580 7.434 0.302 1.00 62.41 H new ATOM 0 HB3 LEU A 17 1.399 5.968 -0.642 1.00 62.41 H new ATOM 0 HG LEU A 17 1.078 4.712 1.531 1.00 70.21 H new ATOM 0 HD11 LEU A 17 0.411 6.038 3.497 1.00 52.35 H new ATOM 0 HD12 LEU A 17 2.102 6.346 3.035 1.00 52.35 H new ATOM 0 HD13 LEU A 17 0.838 7.532 2.629 1.00 52.35 H new ATOM 0 HD21 LEU A 17 -1.262 5.444 1.786 1.00 54.51 H new ATOM 0 HD22 LEU A 17 -0.899 6.914 0.851 1.00 54.51 H new ATOM 0 HD23 LEU A 17 -0.793 5.316 0.074 1.00 54.51 H new ATOM 239 N CYS A 18 3.227 3.682 0.860 1.00 3.55 N ATOM 240 CA CYS A 18 3.470 2.279 0.543 1.00 64.33 C ATOM 241 C CYS A 18 2.175 1.475 0.602 1.00 1.02 C ATOM 242 O CYS A 18 1.382 1.623 1.531 1.00 12.50 O ATOM 243 CB CYS A 18 4.497 1.686 1.511 1.00 41.24 C ATOM 244 SG CYS A 18 6.100 2.551 1.516 1.00 64.12 S ATOM 0 H CYS A 18 2.807 3.840 1.776 1.00 3.55 H new ATOM 0 HA CYS A 18 3.864 2.225 -0.472 1.00 64.33 H new ATOM 0 HB2 CYS A 18 4.083 1.705 2.519 1.00 41.24 H new ATOM 0 HB3 CYS A 18 4.662 0.640 1.253 1.00 41.24 H new ATOM 249 N CYS A 19 1.968 0.624 -0.396 1.00 32.43 N ATOM 250 CA CYS A 19 0.770 -0.205 -0.460 1.00 21.53 C ATOM 251 C CYS A 19 1.077 -1.638 -0.035 1.00 31.04 C ATOM 252 O CYS A 19 1.737 -2.384 -0.759 1.00 43.33 O ATOM 253 CB CYS A 19 0.192 -0.194 -1.876 1.00 52.41 C ATOM 254 SG CYS A 19 -1.418 -1.033 -2.028 1.00 42.04 S ATOM 0 H CYS A 19 2.615 0.490 -1.173 1.00 32.43 H new ATOM 0 HA CYS A 19 0.034 0.210 0.229 1.00 21.53 H new ATOM 0 HB2 CYS A 19 0.084 0.840 -2.205 1.00 52.41 H new ATOM 0 HB3 CYS A 19 0.903 -0.670 -2.551 1.00 52.41 H new ATOM 259 N GLY A 20 0.593 -2.017 1.143 1.00 41.50 N ATOM 260 CA GLY A 20 0.825 -3.359 1.645 1.00 33.12 C ATOM 261 C GLY A 20 0.144 -4.418 0.802 1.00 34.24 C ATOM 262 O GLY A 20 -0.999 -4.246 0.379 1.00 73.45 O ATOM 0 H GLY A 20 0.044 -1.418 1.760 1.00 41.50 H new ATOM 0 HA2 GLY A 20 1.897 -3.554 1.671 1.00 33.12 H new ATOM 0 HA3 GLY A 20 0.463 -3.428 2.671 1.00 33.12 H new ATOM 266 N LYS A 21 0.846 -5.520 0.555 1.00 43.32 N ATOM 267 CA LYS A 21 0.302 -6.613 -0.242 1.00 64.45 C ATOM 268 C LYS A 21 -1.127 -6.934 0.178 1.00 74.12 C ATOM 269 O LYS A 21 -1.942 -7.366 -0.638 1.00 44.24 O ATOM 270 CB LYS A 21 1.180 -7.859 -0.102 1.00 61.25 C ATOM 271 CG LYS A 21 0.836 -8.958 -1.093 1.00 21.33 C ATOM 272 CD LYS A 21 1.238 -10.326 -0.568 1.00 32.11 C ATOM 273 CE LYS A 21 2.483 -10.849 -1.267 1.00 31.01 C ATOM 274 NZ LYS A 21 2.636 -12.321 -1.101 1.00 43.04 N ATOM 0 H LYS A 21 1.794 -5.679 0.896 1.00 43.32 H new ATOM 0 HA LYS A 21 0.292 -6.299 -1.286 1.00 64.45 H new ATOM 0 HB2 LYS A 21 2.224 -7.575 -0.235 1.00 61.25 H new ATOM 0 HB3 LYS A 21 1.083 -8.250 0.911 1.00 61.25 H new ATOM 0 HG2 LYS A 21 -0.235 -8.945 -1.295 1.00 21.33 H new ATOM 0 HG3 LYS A 21 1.342 -8.767 -2.040 1.00 21.33 H new ATOM 0 HD2 LYS A 21 1.420 -10.266 0.505 1.00 32.11 H new ATOM 0 HD3 LYS A 21 0.417 -11.028 -0.713 1.00 32.11 H new ATOM 0 HE2 LYS A 21 2.432 -10.607 -2.329 1.00 31.01 H new ATOM 0 HE3 LYS A 21 3.363 -10.345 -0.867 1.00 31.01 H new ATOM 0 HZ1 LYS A 21 3.496 -12.638 -1.592 1.00 43.04 H new ATOM 0 HZ2 LYS A 21 2.710 -12.550 -0.089 1.00 43.04 H new ATOM 0 HZ3 LYS A 21 1.809 -12.804 -1.506 1.00 43.04 H new ATOM 288 N TYR A 22 -1.426 -6.720 1.454 1.00 51.53 N ATOM 289 CA TYR A 22 -2.759 -6.988 1.982 1.00 24.24 C ATOM 290 C TYR A 22 -3.699 -5.819 1.708 1.00 51.42 C ATOM 291 O TYR A 22 -4.537 -5.472 2.541 1.00 61.41 O ATOM 292 CB TYR A 22 -2.688 -7.259 3.486 1.00 11.40 C ATOM 293 CG TYR A 22 -2.105 -8.610 3.831 1.00 65.10 C ATOM 294 CD1 TYR A 22 -2.877 -9.763 3.758 1.00 42.43 C ATOM 295 CD2 TYR A 22 -0.779 -8.734 4.232 1.00 34.13 C ATOM 296 CE1 TYR A 22 -2.348 -10.999 4.073 1.00 5.35 C ATOM 297 CE2 TYR A 22 -0.242 -9.967 4.547 1.00 63.31 C ATOM 298 CZ TYR A 22 -1.029 -11.096 4.467 1.00 15.22 C ATOM 299 OH TYR A 22 -0.497 -12.325 4.782 1.00 30.10 O ATOM 0 H TYR A 22 -0.764 -6.362 2.142 1.00 51.53 H new ATOM 0 HA TYR A 22 -3.152 -7.871 1.478 1.00 24.24 H new ATOM 0 HB2 TYR A 22 -2.087 -6.482 3.959 1.00 11.40 H new ATOM 0 HB3 TYR A 22 -3.691 -7.187 3.907 1.00 11.40 H new ATOM 0 HD1 TYR A 22 -3.909 -9.691 3.449 1.00 42.43 H new ATOM 0 HD2 TYR A 22 -0.159 -7.852 4.298 1.00 34.13 H new ATOM 0 HE1 TYR A 22 -2.963 -11.885 4.011 1.00 5.35 H new ATOM 0 HE2 TYR A 22 0.790 -10.046 4.855 1.00 63.31 H new ATOM 0 HH TYR A 22 0.443 -12.219 5.039 1.00 30.10 H new ATOM 309 N GLY A 23 -3.555 -5.214 0.533 1.00 71.23 N ATOM 310 CA GLY A 23 -4.397 -4.090 0.168 1.00 42.21 C ATOM 311 C GLY A 23 -4.509 -3.065 1.279 1.00 75.12 C ATOM 312 O GLY A 23 -5.595 -2.552 1.553 1.00 3.23 O ATOM 0 H GLY A 23 -2.870 -5.483 -0.173 1.00 71.23 H new ATOM 0 HA2 GLY A 23 -3.993 -3.612 -0.724 1.00 42.21 H new ATOM 0 HA3 GLY A 23 -5.392 -4.454 -0.088 1.00 42.21 H new ATOM 316 N PHE A 24 -3.386 -2.766 1.922 1.00 2.14 N ATOM 317 CA PHE A 24 -3.363 -1.797 3.012 1.00 35.43 C ATOM 318 C PHE A 24 -2.265 -0.760 2.794 1.00 42.21 C ATOM 319 O PHE A 24 -1.082 -1.044 2.979 1.00 4.03 O ATOM 320 CB PHE A 24 -3.151 -2.508 4.350 1.00 72.51 C ATOM 321 CG PHE A 24 -3.544 -1.678 5.538 1.00 64.13 C ATOM 322 CD1 PHE A 24 -2.757 -0.613 5.947 1.00 54.35 C ATOM 323 CD2 PHE A 24 -4.700 -1.963 6.248 1.00 61.15 C ATOM 324 CE1 PHE A 24 -3.116 0.153 7.040 1.00 64.45 C ATOM 325 CE2 PHE A 24 -5.063 -1.199 7.341 1.00 15.32 C ATOM 326 CZ PHE A 24 -4.270 -0.141 7.738 1.00 2.50 C ATOM 0 H PHE A 24 -2.479 -3.181 1.707 1.00 2.14 H new ATOM 0 HA PHE A 24 -4.325 -1.284 3.030 1.00 35.43 H new ATOM 0 HB2 PHE A 24 -3.728 -3.433 4.356 1.00 72.51 H new ATOM 0 HB3 PHE A 24 -2.101 -2.786 4.442 1.00 72.51 H new ATOM 0 HD1 PHE A 24 -1.853 -0.379 5.405 1.00 54.35 H new ATOM 0 HD2 PHE A 24 -5.323 -2.791 5.944 1.00 61.15 H new ATOM 0 HE1 PHE A 24 -2.494 0.981 7.348 1.00 64.45 H new ATOM 0 HE2 PHE A 24 -5.967 -1.430 7.885 1.00 15.32 H new ATOM 0 HZ PHE A 24 -4.552 0.455 8.593 1.00 2.50 H new ATOM 336 N CYS A 25 -2.667 0.444 2.400 1.00 13.25 N ATOM 337 CA CYS A 25 -1.719 1.525 2.156 1.00 35.22 C ATOM 338 C CYS A 25 -1.441 2.304 3.437 1.00 44.34 C ATOM 339 O CYS A 25 -2.359 2.821 4.074 1.00 50.30 O ATOM 340 CB CYS A 25 -2.256 2.468 1.078 1.00 74.13 C ATOM 341 SG CYS A 25 -2.003 1.873 -0.625 1.00 12.44 S ATOM 0 H CYS A 25 -3.643 0.696 2.243 1.00 13.25 H new ATOM 0 HA CYS A 25 -0.784 1.084 1.810 1.00 35.22 H new ATOM 0 HB2 CYS A 25 -3.322 2.621 1.243 1.00 74.13 H new ATOM 0 HB3 CYS A 25 -1.774 3.439 1.187 1.00 74.13 H new ATOM 346 N GLY A 26 -0.168 2.387 3.810 1.00 33.14 N ATOM 347 CA GLY A 26 0.209 3.104 5.014 1.00 60.24 C ATOM 348 C GLY A 26 1.578 3.745 4.902 1.00 42.42 C ATOM 349 O GLY A 26 2.076 3.975 3.800 1.00 74.12 O ATOM 0 H GLY A 26 0.610 1.970 3.299 1.00 33.14 H new ATOM 0 HA2 GLY A 26 -0.534 3.874 5.222 1.00 60.24 H new ATOM 0 HA3 GLY A 26 0.201 2.417 5.860 1.00 60.24 H new ATOM 353 N SER A 27 2.188 4.037 6.046 1.00 40.24 N ATOM 354 CA SER A 27 3.506 4.661 6.072 1.00 24.04 C ATOM 355 C SER A 27 4.419 3.960 7.074 1.00 12.32 C ATOM 356 O SER A 27 4.051 2.943 7.660 1.00 42.01 O ATOM 357 CB SER A 27 3.384 6.144 6.427 1.00 31.11 C ATOM 358 OG SER A 27 4.592 6.834 6.154 1.00 34.00 O ATOM 0 H SER A 27 1.791 3.852 6.967 1.00 40.24 H new ATOM 0 HA SER A 27 3.945 4.567 5.079 1.00 24.04 H new ATOM 0 HB2 SER A 27 2.569 6.592 5.858 1.00 31.11 H new ATOM 0 HB3 SER A 27 3.132 6.249 7.482 1.00 31.11 H new ATOM 0 HG SER A 27 4.488 7.780 6.388 1.00 34.00 H new ATOM 364 N GLY A 28 5.613 4.513 7.264 1.00 32.04 N ATOM 365 CA GLY A 28 6.561 3.929 8.194 1.00 4.44 C ATOM 366 C GLY A 28 7.173 2.645 7.670 1.00 2.34 C ATOM 367 O GLY A 28 6.615 2.002 6.781 1.00 21.23 O ATOM 0 H GLY A 28 5.940 5.355 6.790 1.00 32.04 H new ATOM 0 HA2 GLY A 28 7.354 4.648 8.399 1.00 4.44 H new ATOM 0 HA3 GLY A 28 6.060 3.729 9.141 1.00 4.44 H new ATOM 371 N ASP A 29 8.323 2.271 8.221 1.00 54.03 N ATOM 372 CA ASP A 29 9.011 1.056 7.802 1.00 72.32 C ATOM 373 C ASP A 29 8.165 -0.178 8.101 1.00 25.42 C ATOM 374 O ASP A 29 8.410 -1.256 7.560 1.00 11.22 O ATOM 375 CB ASP A 29 10.365 0.945 8.503 1.00 31.45 C ATOM 376 CG ASP A 29 11.219 2.183 8.315 1.00 73.23 C ATOM 377 OD1 ASP A 29 11.943 2.257 7.299 1.00 54.02 O ATOM 378 OD2 ASP A 29 11.164 3.080 9.182 1.00 14.14 O ATOM 0 H ASP A 29 8.798 2.792 8.958 1.00 54.03 H new ATOM 0 HA ASP A 29 9.172 1.111 6.725 1.00 72.32 H new ATOM 0 HB2 ASP A 29 10.206 0.775 9.568 1.00 31.45 H new ATOM 0 HB3 ASP A 29 10.900 0.077 8.118 1.00 31.45 H new ATOM 384 N ALA A 30 7.172 -0.012 8.968 1.00 12.11 N ATOM 385 CA ALA A 30 6.291 -1.111 9.339 1.00 35.04 C ATOM 386 C ALA A 30 5.548 -1.655 8.122 1.00 2.00 C ATOM 387 O ALA A 30 5.253 -2.847 8.044 1.00 34.12 O ATOM 388 CB ALA A 30 5.302 -0.660 10.405 1.00 31.54 C ATOM 0 H ALA A 30 6.958 0.874 9.427 1.00 12.11 H new ATOM 0 HA ALA A 30 6.906 -1.914 9.746 1.00 35.04 H new ATOM 0 HB1 ALA A 30 4.650 -1.492 10.672 1.00 31.54 H new ATOM 0 HB2 ALA A 30 5.846 -0.327 11.289 1.00 31.54 H new ATOM 0 HB3 ALA A 30 4.700 0.163 10.018 1.00 31.54 H new ATOM 394 N TYR A 31 5.248 -0.772 7.176 1.00 11.14 N ATOM 395 CA TYR A 31 4.537 -1.163 5.965 1.00 60.25 C ATOM 396 C TYR A 31 5.385 -0.897 4.725 1.00 23.31 C ATOM 397 O TYR A 31 5.124 -1.439 3.651 1.00 0.33 O ATOM 398 CB TYR A 31 3.212 -0.406 5.860 1.00 13.32 C ATOM 399 CG TYR A 31 2.259 -0.693 6.999 1.00 12.13 C ATOM 400 CD1 TYR A 31 1.953 -1.999 7.362 1.00 32.02 C ATOM 401 CD2 TYR A 31 1.665 0.341 7.711 1.00 51.31 C ATOM 402 CE1 TYR A 31 1.083 -2.266 8.401 1.00 50.11 C ATOM 403 CE2 TYR A 31 0.794 0.083 8.753 1.00 62.34 C ATOM 404 CZ TYR A 31 0.506 -1.222 9.093 1.00 5.22 C ATOM 405 OH TYR A 31 -0.361 -1.483 10.130 1.00 34.22 O ATOM 0 H TYR A 31 5.486 0.219 7.225 1.00 11.14 H new ATOM 0 HA TYR A 31 4.335 -2.232 6.023 1.00 60.25 H new ATOM 0 HB2 TYR A 31 3.416 0.664 5.829 1.00 13.32 H new ATOM 0 HB3 TYR A 31 2.728 -0.666 4.918 1.00 13.32 H new ATOM 0 HD1 TYR A 31 2.403 -2.819 6.823 1.00 32.02 H new ATOM 0 HD2 TYR A 31 1.887 1.364 7.446 1.00 51.31 H new ATOM 0 HE1 TYR A 31 0.856 -3.287 8.670 1.00 50.11 H new ATOM 0 HE2 TYR A 31 0.342 0.899 9.298 1.00 62.34 H new ATOM 0 HH TYR A 31 -0.678 -0.638 10.512 1.00 34.22 H new ATOM 415 N CYS A 32 6.405 -0.059 4.882 1.00 10.11 N ATOM 416 CA CYS A 32 7.294 0.280 3.778 1.00 71.11 C ATOM 417 C CYS A 32 8.470 -0.690 3.709 1.00 12.14 C ATOM 418 O CYS A 32 9.065 -0.886 2.650 1.00 30.21 O ATOM 419 CB CYS A 32 7.809 1.713 3.932 1.00 73.03 C ATOM 420 SG CYS A 32 6.633 2.989 3.378 1.00 1.04 S ATOM 0 H CYS A 32 6.636 0.398 5.764 1.00 10.11 H new ATOM 0 HA CYS A 32 6.727 0.202 2.850 1.00 71.11 H new ATOM 0 HB2 CYS A 32 8.053 1.889 4.980 1.00 73.03 H new ATOM 0 HB3 CYS A 32 8.735 1.818 3.367 1.00 73.03 H new ATOM 425 N GLY A 33 8.798 -1.295 4.847 1.00 34.34 N ATOM 426 CA GLY A 33 9.900 -2.237 4.894 1.00 33.32 C ATOM 427 C GLY A 33 9.706 -3.406 3.947 1.00 0.22 C ATOM 428 O GLY A 33 8.598 -3.648 3.470 1.00 21.11 O ATOM 0 H GLY A 33 8.320 -1.149 5.736 1.00 34.34 H new ATOM 0 HA2 GLY A 33 10.826 -1.720 4.643 1.00 33.32 H new ATOM 0 HA3 GLY A 33 10.010 -2.612 5.911 1.00 33.32 H new ATOM 432 N ALA A 34 10.785 -4.132 3.675 1.00 64.23 N ATOM 433 CA ALA A 34 10.728 -5.280 2.780 1.00 34.24 C ATOM 434 C ALA A 34 10.171 -6.506 3.495 1.00 2.12 C ATOM 435 O ALA A 34 10.817 -7.069 4.378 1.00 21.23 O ATOM 436 CB ALA A 34 12.109 -5.579 2.215 1.00 44.03 C ATOM 0 H ALA A 34 11.710 -3.945 4.062 1.00 64.23 H new ATOM 0 HA ALA A 34 10.056 -5.034 1.957 1.00 34.24 H new ATOM 0 HB1 ALA A 34 12.051 -6.439 1.548 1.00 44.03 H new ATOM 0 HB2 ALA A 34 12.470 -4.713 1.660 1.00 44.03 H new ATOM 0 HB3 ALA A 34 12.796 -5.799 3.032 1.00 44.03 H new ATOM 442 N GLY A 35 8.965 -6.914 3.109 1.00 25.12 N ATOM 443 CA GLY A 35 8.341 -8.071 3.725 1.00 25.12 C ATOM 444 C GLY A 35 6.834 -8.069 3.566 1.00 14.12 C ATOM 445 O GLY A 35 6.200 -9.124 3.595 1.00 74.11 O ATOM 0 H GLY A 35 8.410 -6.464 2.381 1.00 25.12 H new ATOM 0 HA2 GLY A 35 8.749 -8.979 3.282 1.00 25.12 H new ATOM 0 HA3 GLY A 35 8.592 -8.094 4.786 1.00 25.12 H new ATOM 449 N SER A 36 6.259 -6.883 3.400 1.00 62.13 N ATOM 450 CA SER A 36 4.816 -6.748 3.242 1.00 74.40 C ATOM 451 C SER A 36 4.481 -5.696 2.189 1.00 15.13 C ATOM 452 O SER A 36 3.332 -5.275 2.059 1.00 54.32 O ATOM 453 CB SER A 36 4.168 -6.376 4.576 1.00 55.13 C ATOM 454 OG SER A 36 2.756 -6.474 4.502 1.00 74.31 O ATOM 0 H SER A 36 6.771 -6.001 3.371 1.00 62.13 H new ATOM 0 HA SER A 36 4.420 -7.708 2.910 1.00 74.40 H new ATOM 0 HB2 SER A 36 4.541 -7.034 5.361 1.00 55.13 H new ATOM 0 HB3 SER A 36 4.451 -5.360 4.851 1.00 55.13 H new ATOM 0 HG SER A 36 2.445 -6.088 3.657 1.00 74.31 H new ATOM 460 N CYS A 37 5.494 -5.275 1.438 1.00 14.31 N ATOM 461 CA CYS A 37 5.309 -4.273 0.397 1.00 71.44 C ATOM 462 C CYS A 37 4.967 -4.930 -0.937 1.00 30.12 C ATOM 463 O CYS A 37 5.599 -5.907 -1.338 1.00 52.24 O ATOM 464 CB CYS A 37 6.573 -3.422 0.249 1.00 40.31 C ATOM 465 SG CYS A 37 6.332 -1.894 -0.712 1.00 43.05 S ATOM 0 H CYS A 37 6.452 -5.613 1.532 1.00 14.31 H new ATOM 0 HA CYS A 37 4.478 -3.631 0.689 1.00 71.44 H new ATOM 0 HB2 CYS A 37 6.940 -3.160 1.241 1.00 40.31 H new ATOM 0 HB3 CYS A 37 7.348 -4.021 -0.230 1.00 40.31 H new ATOM 470 N GLN A 38 3.964 -4.386 -1.619 1.00 61.23 N ATOM 471 CA GLN A 38 3.537 -4.920 -2.906 1.00 32.42 C ATOM 472 C GLN A 38 3.572 -3.840 -3.983 1.00 61.11 C ATOM 473 O GLN A 38 4.179 -4.021 -5.039 1.00 52.45 O ATOM 474 CB GLN A 38 2.128 -5.504 -2.799 1.00 70.31 C ATOM 475 CG GLN A 38 1.489 -5.801 -4.146 1.00 15.50 C ATOM 476 CD GLN A 38 0.096 -6.386 -4.014 1.00 54.03 C ATOM 477 OE1 GLN A 38 -0.124 -7.565 -4.294 1.00 52.25 O ATOM 478 NE2 GLN A 38 -0.854 -5.563 -3.585 1.00 73.22 N ATOM 0 H GLN A 38 3.432 -3.576 -1.301 1.00 61.23 H new ATOM 0 HA GLN A 38 4.230 -5.712 -3.189 1.00 32.42 H new ATOM 0 HB2 GLN A 38 2.168 -6.423 -2.215 1.00 70.31 H new ATOM 0 HB3 GLN A 38 1.495 -4.806 -2.252 1.00 70.31 H new ATOM 0 HG2 GLN A 38 1.439 -4.883 -4.731 1.00 15.50 H new ATOM 0 HG3 GLN A 38 2.121 -6.497 -4.698 1.00 15.50 H new ATOM 0 HE21 GLN A 38 -0.627 -4.593 -3.364 1.00 73.22 H new ATOM 0 HE22 GLN A 38 -1.810 -5.901 -3.476 1.00 73.22 H new ATOM 487 N SER A 39 2.919 -2.715 -3.707 1.00 2.45 N ATOM 488 CA SER A 39 2.871 -1.607 -4.653 1.00 31.12 C ATOM 489 C SER A 39 3.305 -0.305 -3.986 1.00 21.41 C ATOM 490 O SER A 39 3.211 -0.158 -2.768 1.00 73.51 O ATOM 491 CB SER A 39 1.460 -1.455 -5.223 1.00 32.01 C ATOM 492 OG SER A 39 1.477 -0.728 -6.440 1.00 11.32 O ATOM 0 H SER A 39 2.416 -2.547 -2.836 1.00 2.45 H new ATOM 0 HA SER A 39 3.562 -1.827 -5.467 1.00 31.12 H new ATOM 0 HB2 SER A 39 1.024 -2.440 -5.390 1.00 32.01 H new ATOM 0 HB3 SER A 39 0.825 -0.944 -4.499 1.00 32.01 H new ATOM 0 HG SER A 39 0.596 -0.781 -6.865 1.00 11.32 H new ATOM 498 N GLN A 40 3.781 0.637 -4.796 1.00 1.44 N ATOM 499 CA GLN A 40 4.230 1.926 -4.284 1.00 1.21 C ATOM 500 C GLN A 40 5.341 1.747 -3.256 1.00 5.42 C ATOM 501 O GLN A 40 5.316 2.356 -2.186 1.00 44.35 O ATOM 502 CB GLN A 40 3.059 2.687 -3.661 1.00 43.34 C ATOM 503 CG GLN A 40 2.049 3.192 -4.679 1.00 64.13 C ATOM 504 CD GLN A 40 1.127 2.098 -5.177 1.00 55.25 C ATOM 505 OE1 GLN A 40 0.528 1.367 -4.388 1.00 22.41 O ATOM 506 NE2 GLN A 40 1.006 1.980 -6.495 1.00 50.14 N ATOM 0 H GLN A 40 3.865 0.531 -5.807 1.00 1.44 H new ATOM 0 HA GLN A 40 4.625 2.503 -5.120 1.00 1.21 H new ATOM 0 HB2 GLN A 40 2.551 2.036 -2.950 1.00 43.34 H new ATOM 0 HB3 GLN A 40 3.447 3.534 -3.096 1.00 43.34 H new ATOM 0 HG2 GLN A 40 1.454 3.988 -4.231 1.00 64.13 H new ATOM 0 HG3 GLN A 40 2.579 3.629 -5.525 1.00 64.13 H new ATOM 0 HE21 GLN A 40 1.521 2.607 -7.113 1.00 50.14 H new ATOM 0 HE22 GLN A 40 0.398 1.262 -6.889 1.00 50.14 H new ATOM 515 N CYS A 41 6.316 0.906 -3.585 1.00 4.31 N ATOM 516 CA CYS A 41 7.437 0.645 -2.689 1.00 54.01 C ATOM 517 C CYS A 41 8.486 1.747 -2.796 1.00 11.40 C ATOM 518 O CYS A 41 9.611 1.506 -3.234 1.00 42.13 O ATOM 519 CB CYS A 41 8.069 -0.711 -3.013 1.00 40.15 C ATOM 520 SG CYS A 41 7.039 -2.141 -2.552 1.00 62.11 S ATOM 0 H CYS A 41 6.353 0.393 -4.466 1.00 4.31 H new ATOM 0 HA CYS A 41 7.058 0.627 -1.667 1.00 54.01 H new ATOM 0 HB2 CYS A 41 8.277 -0.757 -4.082 1.00 40.15 H new ATOM 0 HB3 CYS A 41 9.027 -0.786 -2.498 1.00 40.15 H new ATOM 525 N ARG A 42 8.110 2.956 -2.393 1.00 50.23 N ATOM 526 CA ARG A 42 9.017 4.096 -2.444 1.00 12.23 C ATOM 527 C ARG A 42 8.478 5.257 -1.615 1.00 43.25 C ATOM 528 O ARG A 42 8.795 6.418 -1.874 1.00 54.22 O ATOM 529 CB ARG A 42 9.228 4.542 -3.892 1.00 53.03 C ATOM 530 CG ARG A 42 10.446 5.432 -4.084 1.00 0.41 C ATOM 531 CD ARG A 42 11.092 5.207 -5.442 1.00 12.33 C ATOM 532 NE ARG A 42 10.319 5.812 -6.523 1.00 54.43 N ATOM 533 CZ ARG A 42 10.778 5.962 -7.760 1.00 60.42 C ATOM 534 NH1 ARG A 42 12.000 5.553 -8.071 1.00 14.43 N ATOM 535 NH2 ARG A 42 10.014 6.522 -8.689 1.00 63.14 N ATOM 0 H ARG A 42 7.183 3.171 -2.027 1.00 50.23 H new ATOM 0 HA ARG A 42 9.974 3.787 -2.024 1.00 12.23 H new ATOM 0 HB2 ARG A 42 9.330 3.660 -4.524 1.00 53.03 H new ATOM 0 HB3 ARG A 42 8.341 5.076 -4.232 1.00 53.03 H new ATOM 0 HG2 ARG A 42 10.153 6.477 -3.988 1.00 0.41 H new ATOM 0 HG3 ARG A 42 11.172 5.231 -3.297 1.00 0.41 H new ATOM 0 HD2 ARG A 42 12.099 5.625 -5.438 1.00 12.33 H new ATOM 0 HD3 ARG A 42 11.192 4.137 -5.623 1.00 12.33 H new ATOM 0 HE ARG A 42 9.375 6.137 -6.317 1.00 54.43 H new ATOM 0 HH11 ARG A 42 12.590 5.122 -7.359 1.00 14.43 H new ATOM 0 HH12 ARG A 42 12.350 5.669 -9.022 1.00 14.43 H new ATOM 0 HH21 ARG A 42 9.073 6.838 -8.453 1.00 63.14 H new ATOM 0 HH22 ARG A 42 10.367 6.637 -9.639 1.00 63.14 H new ATOM 549 N GLY A 43 7.660 4.937 -0.617 1.00 23.44 N ATOM 550 CA GLY A 43 7.090 5.965 0.234 1.00 3.45 C ATOM 551 C GLY A 43 8.131 6.639 1.105 1.00 41.35 C ATOM 552 O GLY A 43 9.311 6.291 1.059 1.00 61.41 O ATOM 0 H GLY A 43 7.382 3.984 -0.383 1.00 23.44 H new ATOM 0 HA2 GLY A 43 6.599 6.715 -0.386 1.00 3.45 H new ATOM 0 HA3 GLY A 43 6.321 5.523 0.868 1.00 3.45 H new ATOM 556 N CYS A 44 7.694 7.610 1.901 1.00 64.04 N ATOM 557 CA CYS A 44 8.596 8.338 2.785 1.00 41.24 C ATOM 558 C CYS A 44 8.583 7.739 4.189 1.00 60.24 C ATOM 559 O CYS A 44 7.521 7.513 4.767 1.00 3.54 O ATOM 560 CB CYS A 44 8.203 9.816 2.846 1.00 41.22 C ATOM 561 SG CYS A 44 7.862 10.562 1.219 1.00 24.51 S ATOM 0 H CYS A 44 6.721 7.910 1.952 1.00 64.04 H new ATOM 0 HA CYS A 44 9.605 8.254 2.382 1.00 41.24 H new ATOM 0 HB2 CYS A 44 7.318 9.920 3.474 1.00 41.22 H new ATOM 0 HB3 CYS A 44 9.005 10.375 3.329 1.00 41.22 H new