USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.102 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.109 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.075 8.761 7.580 1.00 0.00 N ATOM 47 CA CYS A 4 8.146 7.643 7.287 1.00 0.00 C ATOM 48 C CYS A 4 7.498 7.107 8.610 1.00 0.00 C ATOM 49 O CYS A 4 7.900 7.455 9.728 1.00 0.00 O ATOM 50 CB CYS A 4 8.888 6.539 6.553 1.00 0.00 C ATOM 51 SG CYS A 4 10.220 5.658 7.389 1.00 0.00 S ATOM 0 HA CYS A 4 7.341 8.004 6.646 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.150 5.799 6.244 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.304 6.973 5.644 1.00 0.00 H new ATOM 56 N ILE A 5 6.466 6.237 8.443 1.00 0.00 N ATOM 57 CA ILE A 5 5.750 5.624 9.626 1.00 0.00 C ATOM 58 C ILE A 5 6.186 4.144 9.627 1.00 0.00 C ATOM 59 O ILE A 5 5.586 3.324 8.931 1.00 0.00 O ATOM 60 CB ILE A 5 4.168 5.704 9.575 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.687 7.131 9.234 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.541 5.290 10.940 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.268 7.162 8.689 1.00 0.00 C ATOM 0 H ILE A 5 6.109 5.942 7.534 1.00 0.00 H new ATOM 0 HA ILE A 5 6.018 6.180 10.525 1.00 0.00 H new ATOM 0 HB ILE A 5 3.845 5.014 8.795 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.741 7.751 10.129 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.362 7.571 8.500 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.455 5.354 10.876 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.830 4.266 11.178 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.899 5.959 11.723 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.986 8.191 8.468 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.215 6.567 7.777 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.584 6.750 9.431 1.00 0.00 H new ATOM 75 N ALA A 6 7.204 3.772 10.427 1.00 0.00 N ATOM 76 CA ALA A 6 7.721 2.351 10.429 1.00 0.00 C ATOM 77 C ALA A 6 6.720 1.232 10.957 1.00 0.00 C ATOM 78 O ALA A 6 6.985 0.035 10.841 1.00 0.00 O ATOM 79 CB ALA A 6 8.989 2.365 11.303 1.00 0.00 C ATOM 0 H ALA A 6 7.686 4.400 11.070 1.00 0.00 H new ATOM 0 HA ALA A 6 7.892 2.067 9.391 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.413 1.362 11.345 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.720 3.050 10.873 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.733 2.693 12.310 1.00 0.00 H new ATOM 85 N GLU A 7 5.582 1.714 11.462 1.00 0.00 N ATOM 86 CA GLU A 7 4.290 1.080 11.825 1.00 0.00 C ATOM 87 C GLU A 7 4.137 -0.435 12.213 1.00 0.00 C ATOM 88 O GLU A 7 4.868 -1.361 11.860 1.00 0.00 O ATOM 89 CB GLU A 7 3.415 1.296 10.524 1.00 0.00 C ATOM 90 CG GLU A 7 3.407 0.252 9.355 1.00 0.00 C ATOM 91 CD GLU A 7 4.717 -0.261 8.749 1.00 0.00 C ATOM 92 OE1 GLU A 7 5.115 -1.417 8.883 1.00 0.00 O ATOM 93 OE2 GLU A 7 5.377 0.698 8.027 1.00 0.00 O ATOM 0 H GLU A 7 5.529 2.713 11.659 1.00 0.00 H new ATOM 0 HA GLU A 7 4.034 1.545 12.777 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.382 1.410 10.853 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.719 2.250 10.093 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.855 -0.619 9.708 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.827 0.688 8.541 1.00 0.00 H new ATOM 101 N ASP A 8 2.967 -0.548 12.860 1.00 0.00 N ATOM 102 CA ASP A 8 2.164 -1.758 13.169 1.00 0.00 C ATOM 103 C ASP A 8 0.990 -1.006 13.837 1.00 0.00 C ATOM 104 O ASP A 8 1.012 -0.591 15.005 1.00 0.00 O ATOM 105 CB ASP A 8 2.673 -2.875 14.117 1.00 0.00 C ATOM 106 CG ASP A 8 4.187 -3.094 14.211 1.00 0.00 C ATOM 107 OD1 ASP A 8 4.801 -3.908 13.521 1.00 0.00 O ATOM 108 OD2 ASP A 8 4.769 -2.277 15.146 1.00 0.00 O ATOM 0 H ASP A 8 2.506 0.288 13.220 1.00 0.00 H new ATOM 0 HA ASP A 8 2.047 -2.377 12.279 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.302 -2.659 15.119 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.217 -3.814 13.804 1.00 0.00 H new ATOM 114 N TYR A 9 -0.016 -0.804 12.982 1.00 0.00 N ATOM 115 CA TYR A 9 -1.179 0.130 13.209 1.00 0.00 C ATOM 116 C TYR A 9 -0.681 1.505 13.792 1.00 0.00 C ATOM 117 O TYR A 9 -1.219 2.041 14.765 1.00 0.00 O ATOM 118 CB TYR A 9 -2.221 -0.627 14.095 1.00 0.00 C ATOM 119 CG TYR A 9 -2.909 -1.772 13.312 1.00 0.00 C ATOM 120 CD1 TYR A 9 -3.879 -1.468 12.350 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.440 -3.088 13.420 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.357 -2.457 11.494 1.00 0.00 C ATOM 123 CE2 TYR A 9 -2.924 -4.077 12.566 1.00 0.00 C ATOM 124 CZ TYR A 9 -3.877 -3.760 11.600 1.00 0.00 C ATOM 125 OH TYR A 9 -4.315 -4.722 10.728 1.00 0.00 O ATOM 0 H TYR A 9 -0.068 -1.285 12.084 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.677 0.402 12.278 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.723 -1.035 14.975 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.975 0.075 14.452 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.259 -0.460 12.271 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.701 -3.337 14.167 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.099 -2.214 10.748 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.560 -5.090 12.653 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.882 -5.576 10.938 1.00 0.00 H new ATOM 135 N GLY A 10 0.346 2.069 13.098 1.00 0.00 N ATOM 136 CA GLY A 10 0.861 3.443 13.335 1.00 0.00 C ATOM 137 C GLY A 10 -0.185 4.541 13.119 1.00 0.00 C ATOM 138 O GLY A 10 -1.292 4.278 12.653 1.00 0.00 O ATOM 0 H GLY A 10 0.841 1.578 12.354 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.238 3.509 14.356 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.706 3.624 12.671 1.00 0.00 H new ATOM 142 N LYS A 11 0.175 5.779 13.457 1.00 0.00 N ATOM 143 CA LYS A 11 -0.672 6.946 13.069 1.00 0.00 C ATOM 144 C LYS A 11 -0.115 7.473 11.726 1.00 0.00 C ATOM 145 O LYS A 11 1.087 7.645 11.502 1.00 0.00 O ATOM 146 CB LYS A 11 -0.657 8.085 14.099 1.00 0.00 C ATOM 147 CG LYS A 11 -1.662 9.235 13.834 1.00 0.00 C ATOM 148 CD LYS A 11 -1.729 10.275 14.966 1.00 0.00 C ATOM 149 CE LYS A 11 -2.665 11.447 14.618 1.00 0.00 C ATOM 150 NZ LYS A 11 -2.762 12.411 15.729 1.00 0.00 N ATOM 0 H LYS A 11 1.017 6.014 13.982 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.708 6.613 13.000 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.863 7.665 15.083 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.348 8.505 14.136 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.388 9.738 12.907 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.655 8.810 13.684 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.075 9.794 15.881 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.728 10.658 15.167 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.298 11.954 13.726 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.657 11.063 14.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.400 13.187 15.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.136 11.932 16.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.819 12.795 15.939 1.00 0.00 H new ATOM 163 N CYS A 12 -1.101 7.721 10.884 1.00 0.00 N ATOM 164 CA CYS A 12 -0.918 8.312 9.535 1.00 0.00 C ATOM 165 C CYS A 12 -1.979 9.397 9.255 1.00 0.00 C ATOM 166 O CYS A 12 -2.884 9.673 10.055 1.00 0.00 O ATOM 167 CB CYS A 12 -1.046 7.185 8.469 1.00 0.00 C ATOM 168 SG CYS A 12 -2.732 6.581 8.279 1.00 0.00 S ATOM 0 H CYS A 12 -2.076 7.520 11.105 1.00 0.00 H new ATOM 0 HA CYS A 12 0.068 8.775 9.488 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.690 7.559 7.509 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.398 6.354 8.748 1.00 0.00 H new ATOM 173 N THR A 13 -1.848 10.001 8.062 1.00 0.00 N ATOM 174 CA THR A 13 -2.921 10.888 7.524 1.00 0.00 C ATOM 175 C THR A 13 -2.905 10.657 5.983 1.00 0.00 C ATOM 176 O THR A 13 -1.873 10.434 5.332 1.00 0.00 O ATOM 177 CB THR A 13 -2.752 12.431 7.881 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.295 13.200 6.775 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.734 12.792 8.986 1.00 0.00 C ATOM 0 H THR A 13 -1.034 9.902 7.456 1.00 0.00 H new ATOM 0 HA THR A 13 -3.874 10.630 7.985 1.00 0.00 H new ATOM 0 HB THR A 13 -3.765 12.657 8.213 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.208 14.139 7.043 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.719 13.873 9.128 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.022 12.307 9.919 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.741 12.451 8.692 1.00 0.00 H new ATOM 187 N TRP A 14 -4.107 10.823 5.415 1.00 0.00 N ATOM 188 CA TRP A 14 -4.296 10.880 3.938 1.00 0.00 C ATOM 189 C TRP A 14 -4.020 12.362 3.535 1.00 0.00 C ATOM 190 O TRP A 14 -4.830 13.267 3.764 1.00 0.00 O ATOM 191 CB TRP A 14 -5.725 10.415 3.557 1.00 0.00 C ATOM 192 CG TRP A 14 -6.090 8.929 3.787 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.274 7.840 4.215 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.352 8.383 3.607 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.011 6.648 4.306 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.291 7.002 3.919 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.581 8.972 3.205 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.455 6.200 3.831 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.715 8.162 3.127 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.653 6.798 3.434 1.00 0.00 C ATOM 0 H TRP A 14 -4.972 10.921 5.947 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.620 10.211 3.405 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.435 11.024 4.117 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.878 10.637 2.501 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.221 7.922 4.441 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.677 5.728 4.593 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.636 10.024 2.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.417 5.147 4.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.657 8.595 2.824 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.548 6.197 3.363 1.00 0.00 H new ATOM 211 N GLY A 15 -2.810 12.571 2.991 1.00 0.00 N ATOM 212 CA GLY A 15 -2.219 13.917 2.777 1.00 0.00 C ATOM 213 C GLY A 15 -1.294 14.234 3.984 1.00 0.00 C ATOM 214 O GLY A 15 -1.581 15.129 4.782 1.00 0.00 O ATOM 0 H GLY A 15 -2.204 11.810 2.683 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.652 13.940 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.004 14.668 2.691 1.00 0.00 H new ATOM 218 N GLY A 16 -0.209 13.453 4.097 1.00 0.00 N ATOM 219 CA GLY A 16 0.667 13.410 5.288 1.00 0.00 C ATOM 220 C GLY A 16 1.815 12.424 5.051 1.00 0.00 C ATOM 221 O GLY A 16 2.265 12.172 3.925 1.00 0.00 O ATOM 0 H GLY A 16 0.093 12.822 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.065 14.403 5.494 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.092 13.109 6.164 1.00 0.00 H new ATOM 225 N THR A 17 2.267 11.850 6.171 1.00 0.00 N ATOM 226 CA THR A 17 3.213 10.695 6.128 1.00 0.00 C ATOM 227 C THR A 17 2.334 9.421 5.861 1.00 0.00 C ATOM 228 O THR A 17 1.231 9.215 6.403 1.00 0.00 O ATOM 229 CB THR A 17 4.039 10.483 7.457 1.00 0.00 C ATOM 230 OG1 THR A 17 4.368 11.735 8.054 1.00 0.00 O ATOM 231 CG2 THR A 17 5.377 9.755 7.179 1.00 0.00 C ATOM 0 H THR A 17 2.007 12.149 7.111 1.00 0.00 H new ATOM 0 HA THR A 17 3.955 10.886 5.352 1.00 0.00 H new ATOM 0 HB THR A 17 3.411 9.887 8.119 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.878 11.581 8.877 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.921 9.625 8.114 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.175 8.779 6.737 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.977 10.348 6.489 1.00 0.00 H new ATOM 239 N LYS A 18 2.930 8.592 4.995 1.00 0.00 N ATOM 240 CA LYS A 18 2.485 7.207 4.710 1.00 0.00 C ATOM 241 C LYS A 18 3.521 6.282 5.400 1.00 0.00 C ATOM 242 O LYS A 18 4.538 6.663 6.001 1.00 0.00 O ATOM 243 CB LYS A 18 2.376 6.919 3.179 1.00 0.00 C ATOM 244 CG LYS A 18 1.684 7.950 2.252 1.00 0.00 C ATOM 245 CD LYS A 18 2.598 9.068 1.705 1.00 0.00 C ATOM 246 CE LYS A 18 1.825 10.092 0.854 1.00 0.00 C ATOM 247 NZ LYS A 18 2.711 11.159 0.356 1.00 0.00 N ATOM 0 H LYS A 18 3.753 8.864 4.457 1.00 0.00 H new ATOM 0 HA LYS A 18 1.479 7.035 5.094 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.388 6.770 2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.850 5.971 3.062 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.245 7.417 1.408 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.862 8.411 2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.079 9.581 2.538 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.391 8.624 1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.355 9.585 0.011 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.024 10.531 1.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.158 11.832 -0.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.140 11.658 1.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.460 10.742 -0.232 1.00 0.00 H new ATOM 260 N CYS A 19 3.219 4.996 5.315 1.00 0.00 N ATOM 261 CA CYS A 19 3.959 3.989 6.115 1.00 0.00 C ATOM 262 C CYS A 19 5.302 3.676 5.425 1.00 0.00 C ATOM 263 O CYS A 19 5.448 3.797 4.198 1.00 0.00 O ATOM 264 CB CYS A 19 3.039 2.789 6.263 1.00 0.00 C ATOM 265 SG CYS A 19 1.531 3.329 7.033 1.00 0.00 S ATOM 0 H CYS A 19 2.485 4.614 4.718 1.00 0.00 H new ATOM 0 HA CYS A 19 4.221 4.341 7.113 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.830 2.349 5.288 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.517 2.017 6.866 1.00 0.00 H new ATOM 270 N CYS A 20 6.305 3.326 6.264 1.00 0.00 N ATOM 271 CA CYS A 20 7.713 3.286 5.818 1.00 0.00 C ATOM 272 C CYS A 20 7.886 2.164 4.730 1.00 0.00 C ATOM 273 O CYS A 20 6.945 1.464 4.360 1.00 0.00 O ATOM 274 CB CYS A 20 8.690 3.065 6.986 1.00 0.00 C ATOM 275 SG CYS A 20 10.273 3.820 6.565 1.00 0.00 S ATOM 0 H CYS A 20 6.166 3.070 7.242 1.00 0.00 H new ATOM 0 HA CYS A 20 7.956 4.257 5.386 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.292 3.506 7.900 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.818 1.999 7.175 1.00 0.00 H new ATOM 280 N ARG A 21 9.126 2.049 4.243 1.00 0.00 N ATOM 281 CA ARG A 21 9.626 1.304 3.031 1.00 0.00 C ATOM 282 C ARG A 21 8.549 0.584 2.146 1.00 0.00 C ATOM 283 O ARG A 21 8.525 -0.616 1.856 1.00 0.00 O ATOM 284 CB ARG A 21 10.643 0.249 3.580 1.00 0.00 C ATOM 285 CG ARG A 21 11.946 0.771 4.246 1.00 0.00 C ATOM 286 CD ARG A 21 12.907 1.587 3.354 1.00 0.00 C ATOM 287 NE ARG A 21 13.502 0.752 2.260 1.00 0.00 N ATOM 288 CZ ARG A 21 14.299 1.059 1.314 1.00 0.00 C ATOM 289 NH1 ARG A 21 14.776 2.288 1.138 1.00 0.00 N ATOM 290 NH2 ARG A 21 14.668 0.113 0.471 1.00 0.00 N ATOM 0 H ARG A 21 9.899 2.514 4.719 1.00 0.00 H new ATOM 0 HA ARG A 21 10.051 2.041 2.350 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.121 -0.371 4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.928 -0.402 2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.667 1.390 5.099 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.493 -0.086 4.639 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.369 2.428 2.917 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.706 2.003 3.968 1.00 0.00 H new ATOM 0 HE ARG A 21 13.221 -0.228 2.275 1.00 0.00 H new ATOM 0 HH11 ARG A 21 14.506 3.036 1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.412 2.482 0.364 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.316 -0.838 0.585 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.305 0.332 -0.295 1.00 0.00 H new ATOM 303 N GLY A 22 7.667 1.499 1.715 1.00 0.00 N ATOM 304 CA GLY A 22 6.550 1.234 0.785 1.00 0.00 C ATOM 305 C GLY A 22 5.324 0.496 1.337 1.00 0.00 C ATOM 306 O GLY A 22 4.995 -0.599 0.872 1.00 0.00 O ATOM 0 H GLY A 22 7.710 2.474 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.214 2.190 0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.941 0.656 -0.053 1.00 0.00 H new ATOM 310 N ARG A 23 4.668 1.128 2.315 1.00 0.00 N ATOM 311 CA ARG A 23 3.476 0.540 2.994 1.00 0.00 C ATOM 312 C ARG A 23 2.239 1.537 2.917 1.00 0.00 C ATOM 313 O ARG A 23 2.417 2.766 3.038 1.00 0.00 O ATOM 314 CB ARG A 23 3.833 0.249 4.480 1.00 0.00 C ATOM 315 CG ARG A 23 4.431 -1.080 4.948 1.00 0.00 C ATOM 316 CD ARG A 23 5.679 -1.619 4.222 1.00 0.00 C ATOM 317 NE ARG A 23 6.427 -2.598 5.078 1.00 0.00 N ATOM 318 CZ ARG A 23 7.320 -2.418 5.973 1.00 0.00 C ATOM 319 NH1 ARG A 23 7.776 -1.216 6.314 1.00 0.00 N ATOM 320 NH2 ARG A 23 7.812 -3.473 6.595 1.00 0.00 N ATOM 0 H ARG A 23 4.932 2.049 2.665 1.00 0.00 H new ATOM 0 HA ARG A 23 3.198 -0.387 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.530 1.028 4.789 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.917 0.395 5.053 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.680 -0.978 6.004 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.652 -1.838 4.876 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.381 -2.100 3.291 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.335 -0.790 3.957 1.00 0.00 H new ATOM 0 HE ARG A 23 6.180 -3.575 4.918 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.411 -0.382 5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.491 -1.128 7.036 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.478 -4.407 6.357 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.526 -3.354 7.314 1.00 0.00 H new ATOM 333 N PRO A 24 0.963 1.041 2.801 1.00 0.00 N ATOM 334 CA PRO A 24 -0.263 1.885 2.744 1.00 0.00 C ATOM 335 C PRO A 24 -0.880 2.250 4.140 1.00 0.00 C ATOM 336 O PRO A 24 -0.508 1.712 5.189 1.00 0.00 O ATOM 337 CB PRO A 24 -1.199 1.006 1.887 1.00 0.00 C ATOM 338 CG PRO A 24 -0.857 -0.422 2.307 1.00 0.00 C ATOM 339 CD PRO A 24 0.653 -0.378 2.525 1.00 0.00 C ATOM 0 HA PRO A 24 -0.069 2.877 2.335 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.247 1.237 2.077 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.026 1.160 0.822 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.385 -0.710 3.216 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.130 -1.143 1.537 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.949 -1.015 3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.189 -0.734 1.645 1.00 0.00 H new ATOM 347 N CYS A 25 -1.870 3.162 4.094 1.00 0.00 N ATOM 348 CA CYS A 25 -2.603 3.671 5.289 1.00 0.00 C ATOM 349 C CYS A 25 -4.130 3.675 4.968 1.00 0.00 C ATOM 350 O CYS A 25 -4.582 3.857 3.831 1.00 0.00 O ATOM 351 CB CYS A 25 -2.017 5.073 5.637 1.00 0.00 C ATOM 352 SG CYS A 25 -3.186 6.249 6.355 1.00 0.00 S ATOM 0 H CYS A 25 -2.194 3.576 3.220 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.478 3.041 6.170 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.190 4.939 6.334 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.601 5.509 4.729 1.00 0.00 H new ATOM 357 N ARG A 26 -4.915 3.441 6.032 1.00 0.00 N ATOM 358 CA ARG A 26 -6.390 3.283 5.988 1.00 0.00 C ATOM 359 C ARG A 26 -6.890 3.859 7.336 1.00 0.00 C ATOM 360 O ARG A 26 -6.395 3.486 8.411 1.00 0.00 O ATOM 361 CB ARG A 26 -6.822 1.795 5.806 1.00 0.00 C ATOM 362 CG ARG A 26 -6.235 0.723 6.766 1.00 0.00 C ATOM 363 CD ARG A 26 -6.880 -0.673 6.675 1.00 0.00 C ATOM 364 NE ARG A 26 -6.640 -1.351 5.378 1.00 0.00 N ATOM 365 CZ ARG A 26 -6.996 -2.620 5.103 1.00 0.00 C ATOM 366 NH1 ARG A 26 -7.605 -3.427 5.970 1.00 0.00 N ATOM 367 NH2 ARG A 26 -6.727 -3.093 3.901 1.00 0.00 N ATOM 0 H ARG A 26 -4.537 3.353 6.975 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.821 3.803 5.132 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.908 1.754 5.890 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.569 1.500 4.788 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.168 0.625 6.564 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.334 1.084 7.790 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.492 -1.297 7.480 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.954 -0.579 6.834 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.173 -0.819 4.644 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.829 -3.093 6.907 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.848 -4.379 5.697 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.262 -2.501 3.212 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.984 -4.050 3.661 1.00 0.00 H new ATOM 380 N CYS A 27 -7.862 4.791 7.305 1.00 0.00 N ATOM 381 CA CYS A 27 -8.199 5.550 8.533 1.00 0.00 C ATOM 382 C CYS A 27 -9.016 4.694 9.565 1.00 0.00 C ATOM 383 O CYS A 27 -9.459 3.570 9.302 1.00 0.00 O ATOM 384 CB CYS A 27 -9.018 6.802 8.154 1.00 0.00 C ATOM 385 SG CYS A 27 -8.143 7.868 7.006 1.00 0.00 S ATOM 0 H CYS A 27 -8.411 5.033 6.480 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.259 5.831 9.008 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.964 6.493 7.710 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.258 7.364 9.057 1.00 0.00 H new ATOM 390 N SER A 28 -9.176 5.275 10.772 1.00 0.00 N ATOM 391 CA SER A 28 -9.815 4.618 11.946 1.00 0.00 C ATOM 392 C SER A 28 -11.347 4.336 11.747 1.00 0.00 C ATOM 393 O SER A 28 -11.929 4.425 10.660 1.00 0.00 O ATOM 394 CB SER A 28 -9.518 5.573 13.146 1.00 0.00 C ATOM 395 OG SER A 28 -9.562 4.861 14.378 1.00 0.00 O ATOM 0 H SER A 28 -8.863 6.226 10.968 1.00 0.00 H new ATOM 0 HA SER A 28 -9.408 3.621 12.114 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.537 6.030 13.019 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.247 6.383 13.162 1.00 0.00 H new ATOM 0 HG SER A 28 -9.372 5.475 15.118 1.00 0.00 H new ATOM 401 N MET A 29 -11.960 3.942 12.865 1.00 0.00 N ATOM 402 CA MET A 29 -13.372 3.457 12.961 1.00 0.00 C ATOM 403 C MET A 29 -14.453 4.540 12.663 1.00 0.00 C ATOM 404 O MET A 29 -15.422 4.280 11.944 1.00 0.00 O ATOM 405 CB MET A 29 -13.535 2.902 14.405 1.00 0.00 C ATOM 406 CG MET A 29 -13.389 3.813 15.643 1.00 0.00 C ATOM 407 SD MET A 29 -13.327 2.800 17.134 1.00 0.00 S ATOM 408 CE MET A 29 -13.061 4.075 18.382 1.00 0.00 C ATOM 0 H MET A 29 -11.486 3.945 13.768 1.00 0.00 H new ATOM 0 HA MET A 29 -13.538 2.701 12.193 1.00 0.00 H new ATOM 0 HB2 MET A 29 -14.525 2.450 14.460 1.00 0.00 H new ATOM 0 HB3 MET A 29 -12.810 2.096 14.518 1.00 0.00 H new ATOM 0 HG2 MET A 29 -12.483 4.413 15.561 1.00 0.00 H new ATOM 0 HG3 MET A 29 -14.227 4.507 15.697 1.00 0.00 H new ATOM 0 HE1 MET A 29 -12.999 3.613 19.367 1.00 0.00 H new ATOM 0 HE2 MET A 29 -12.131 4.603 18.170 1.00 0.00 H new ATOM 0 HE3 MET A 29 -13.892 4.781 18.364 1.00 0.00 H new ATOM 418 N ILE A 30 -14.236 5.743 13.204 1.00 0.00 N ATOM 419 CA ILE A 30 -15.059 6.957 12.908 1.00 0.00 C ATOM 420 C ILE A 30 -14.691 7.477 11.472 1.00 0.00 C ATOM 421 O ILE A 30 -15.590 7.624 10.639 1.00 0.00 O ATOM 422 CB ILE A 30 -14.807 8.038 14.038 1.00 0.00 C ATOM 423 CG1 ILE A 30 -15.370 7.559 15.417 1.00 0.00 C ATOM 424 CG2 ILE A 30 -15.509 9.385 13.696 1.00 0.00 C ATOM 425 CD1 ILE A 30 -14.812 8.301 16.643 1.00 0.00 C ATOM 0 H ILE A 30 -13.482 5.920 13.867 1.00 0.00 H new ATOM 0 HA ILE A 30 -16.125 6.729 12.911 1.00 0.00 H new ATOM 0 HB ILE A 30 -13.727 8.175 14.096 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -16.454 7.670 15.407 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -15.159 6.495 15.528 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -15.318 10.107 14.490 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -15.118 9.770 12.754 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -16.583 9.223 13.604 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -15.263 7.897 17.549 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -13.731 8.170 16.686 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -15.046 9.363 16.564 1.00 0.00 H new ATOM 437 N GLY A 31 -13.405 7.766 11.215 1.00 0.00 N ATOM 438 CA GLY A 31 -12.964 8.442 9.970 1.00 0.00 C ATOM 439 C GLY A 31 -11.745 9.370 10.143 1.00 0.00 C ATOM 440 O GLY A 31 -10.813 9.312 9.338 1.00 0.00 O ATOM 0 H GLY A 31 -12.642 7.543 11.854 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.724 7.683 9.225 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.795 9.025 9.574 1.00 0.00 H new ATOM 444 N THR A 32 -11.770 10.233 11.172 1.00 0.00 N ATOM 445 CA THR A 32 -10.612 11.101 11.535 1.00 0.00 C ATOM 446 C THR A 32 -9.618 10.304 12.442 1.00 0.00 C ATOM 447 O THR A 32 -9.962 9.309 13.091 1.00 0.00 O ATOM 448 CB THR A 32 -11.092 12.381 12.296 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.887 12.032 13.430 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.946 13.312 11.412 1.00 0.00 C ATOM 0 H THR A 32 -12.581 10.356 11.778 1.00 0.00 H new ATOM 0 HA THR A 32 -10.112 11.406 10.616 1.00 0.00 H new ATOM 0 HB THR A 32 -10.182 12.900 12.597 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.175 12.847 13.891 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.252 14.184 11.991 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.360 13.635 10.551 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.831 12.776 11.068 1.00 0.00 H new ATOM 458 N ASN A 33 -8.358 10.793 12.458 1.00 0.00 N ATOM 459 CA ASN A 33 -7.182 10.178 13.154 1.00 0.00 C ATOM 460 C ASN A 33 -6.788 8.863 12.408 1.00 0.00 C ATOM 461 O ASN A 33 -6.879 7.766 12.967 1.00 0.00 O ATOM 462 CB ASN A 33 -7.504 9.912 14.669 1.00 0.00 C ATOM 463 CG ASN A 33 -6.269 9.943 15.590 1.00 0.00 C ATOM 464 OD1 ASN A 33 -5.896 10.991 16.115 1.00 0.00 O ATOM 465 ND2 ASN A 33 -5.615 8.811 15.808 1.00 0.00 N ATOM 0 H ASN A 33 -8.113 11.656 11.973 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.337 10.866 13.129 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.220 10.658 15.014 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.988 8.940 14.761 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.795 8.804 16.415 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.931 7.947 15.369 1.00 0.00 H new ATOM 472 N CYS A 34 -6.333 8.978 11.138 1.00 0.00 N ATOM 473 CA CYS A 34 -6.115 7.778 10.275 1.00 0.00 C ATOM 474 C CYS A 34 -4.961 6.883 10.834 1.00 0.00 C ATOM 475 O CYS A 34 -4.065 7.380 11.528 1.00 0.00 O ATOM 476 CB CYS A 34 -5.764 8.198 8.835 1.00 0.00 C ATOM 477 SG CYS A 34 -7.102 9.151 8.112 1.00 0.00 S ATOM 0 H CYS A 34 -6.112 9.867 10.689 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.044 7.208 10.275 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.848 8.789 8.836 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.572 7.313 8.229 1.00 0.00 H new ATOM 482 N GLU A 35 -4.997 5.564 10.539 1.00 0.00 N ATOM 483 CA GLU A 35 -3.894 4.644 10.967 1.00 0.00 C ATOM 484 C GLU A 35 -3.268 3.953 9.724 1.00 0.00 C ATOM 485 O GLU A 35 -3.704 4.056 8.578 1.00 0.00 O ATOM 486 CB GLU A 35 -4.389 3.532 11.943 1.00 0.00 C ATOM 487 CG GLU A 35 -5.171 3.957 13.195 1.00 0.00 C ATOM 488 CD GLU A 35 -5.724 2.764 13.978 1.00 0.00 C ATOM 489 OE1 GLU A 35 -5.023 2.022 14.667 1.00 0.00 O ATOM 490 OE2 GLU A 35 -7.080 2.623 13.822 1.00 0.00 O ATOM 0 H GLU A 35 -5.751 5.112 10.021 1.00 0.00 H new ATOM 0 HA GLU A 35 -3.159 5.258 11.487 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.018 2.847 11.375 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.517 2.966 12.272 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.520 4.542 13.844 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.995 4.607 12.901 1.00 0.00 H new ATOM 498 N CYS A 36 -2.188 3.238 10.018 1.00 0.00 N ATOM 499 CA CYS A 36 -1.446 2.417 9.049 1.00 0.00 C ATOM 500 C CYS A 36 -1.984 0.950 9.055 1.00 0.00 C ATOM 501 O CYS A 36 -2.640 0.502 10.003 1.00 0.00 O ATOM 502 CB CYS A 36 0.039 2.467 9.440 1.00 0.00 C ATOM 503 SG CYS A 36 0.846 1.787 8.020 1.00 0.00 S ATOM 0 H CYS A 36 -1.789 3.208 10.956 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.576 2.801 8.037 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.369 3.486 9.643 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.240 1.882 10.338 1.00 0.00 H new ATOM 508 N THR A 37 -1.664 0.191 7.995 1.00 0.00 N ATOM 509 CA THR A 37 -1.877 -1.285 7.979 1.00 0.00 C ATOM 510 C THR A 37 -0.493 -1.905 7.552 1.00 0.00 C ATOM 511 O THR A 37 0.083 -1.473 6.543 1.00 0.00 O ATOM 512 CB THR A 37 -3.039 -1.715 7.041 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.092 -3.138 6.980 1.00 0.00 O ATOM 514 CG2 THR A 37 -2.946 -1.233 5.580 1.00 0.00 C ATOM 0 H THR A 37 -1.258 0.563 7.136 1.00 0.00 H new ATOM 0 HA THR A 37 -2.187 -1.647 8.959 1.00 0.00 H new ATOM 0 HB THR A 37 -3.919 -1.248 7.483 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.825 -3.413 6.391 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.810 -1.594 5.022 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.928 -0.143 5.557 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.034 -1.621 5.126 1.00 0.00 H new