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 Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0588 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 114:sc= 1.04 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 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 33:sc= 0.39 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.427 8.825 8.090 1.00 0.00 N ATOM 47 CA CYS A 4 8.458 7.785 7.663 1.00 0.00 C ATOM 48 C CYS A 4 7.634 7.250 8.884 1.00 0.00 C ATOM 49 O CYS A 4 7.844 7.653 10.034 1.00 0.00 O ATOM 50 CB CYS A 4 9.219 6.663 6.969 1.00 0.00 C ATOM 51 SG CYS A 4 10.379 5.657 7.920 1.00 0.00 S ATOM 0 HA CYS A 4 7.741 8.216 6.964 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.482 5.988 6.534 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.773 7.107 6.142 1.00 0.00 H new ATOM 56 N ILE A 5 6.664 6.334 8.604 1.00 0.00 N ATOM 57 CA ILE A 5 5.876 5.663 9.704 1.00 0.00 C ATOM 58 C ILE A 5 6.312 4.183 9.656 1.00 0.00 C ATOM 59 O ILE A 5 5.757 3.391 8.893 1.00 0.00 O ATOM 60 CB ILE A 5 4.305 5.773 9.554 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.883 7.228 9.279 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.590 5.262 10.846 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.435 7.391 8.868 1.00 0.00 C ATOM 0 H ILE A 5 6.407 6.043 7.661 1.00 0.00 H new ATOM 0 HA ILE A 5 6.086 6.157 10.653 1.00 0.00 H new ATOM 0 HB ILE A 5 4.008 5.150 8.710 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.063 7.821 10.175 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.519 7.636 8.494 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.510 5.346 10.722 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.855 4.219 11.020 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.905 5.864 11.698 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.223 8.446 8.694 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.251 6.828 7.953 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.787 7.016 9.661 1.00 0.00 H new ATOM 75 N ALA A 6 7.280 3.770 10.495 1.00 0.00 N ATOM 76 CA ALA A 6 7.757 2.338 10.487 1.00 0.00 C ATOM 77 C ALA A 6 6.704 1.242 10.969 1.00 0.00 C ATOM 78 O ALA A 6 6.948 0.039 10.871 1.00 0.00 O ATOM 79 CB ALA A 6 8.998 2.296 11.398 1.00 0.00 C ATOM 0 H ALA A 6 7.747 4.371 11.174 1.00 0.00 H new ATOM 0 HA ALA A 6 7.954 2.068 9.450 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.390 1.280 11.432 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.762 2.966 11.004 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.722 2.612 12.404 1.00 0.00 H new ATOM 85 N GLU A 7 5.552 1.749 11.419 1.00 0.00 N ATOM 86 CA GLU A 7 4.231 1.146 11.727 1.00 0.00 C ATOM 87 C GLU A 7 4.059 -0.351 12.171 1.00 0.00 C ATOM 88 O GLU A 7 4.752 -1.302 11.809 1.00 0.00 O ATOM 89 CB GLU A 7 3.420 1.312 10.384 1.00 0.00 C ATOM 90 CG GLU A 7 3.430 0.233 9.250 1.00 0.00 C ATOM 91 CD GLU A 7 4.755 -0.304 8.693 1.00 0.00 C ATOM 92 OE1 GLU A 7 5.089 -1.485 8.781 1.00 0.00 O ATOM 93 OE2 GLU A 7 5.509 0.663 8.083 1.00 0.00 O ATOM 0 H GLU A 7 5.511 2.751 11.608 1.00 0.00 H new ATOM 0 HA GLU A 7 3.919 1.662 12.635 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.377 1.456 10.667 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.759 2.243 9.930 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.865 -0.624 9.617 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.872 0.646 8.409 1.00 0.00 H new ATOM 101 N ASP A 8 2.929 -0.430 12.887 1.00 0.00 N ATOM 102 CA ASP A 8 2.146 -1.630 13.278 1.00 0.00 C ATOM 103 C ASP A 8 0.973 -0.845 13.919 1.00 0.00 C ATOM 104 O ASP A 8 1.025 -0.336 15.048 1.00 0.00 O ATOM 105 CB ASP A 8 2.693 -2.672 14.287 1.00 0.00 C ATOM 106 CG ASP A 8 4.206 -2.916 14.294 1.00 0.00 C ATOM 107 OD1 ASP A 8 4.760 -3.777 13.611 1.00 0.00 O ATOM 108 OD2 ASP A 8 4.860 -2.064 15.146 1.00 0.00 O ATOM 0 H ASP A 8 2.492 0.419 13.245 1.00 0.00 H new ATOM 0 HA ASP A 8 2.016 -2.307 12.434 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.397 -2.360 15.288 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.199 -3.623 14.091 1.00 0.00 H new ATOM 114 N TYR A 9 -0.065 -0.722 13.089 1.00 0.00 N ATOM 115 CA TYR A 9 -1.229 0.219 13.290 1.00 0.00 C ATOM 116 C TYR A 9 -0.717 1.667 13.670 1.00 0.00 C ATOM 117 O TYR A 9 -1.270 2.337 14.549 1.00 0.00 O ATOM 118 CB TYR A 9 -2.191 -0.411 14.349 1.00 0.00 C ATOM 119 CG TYR A 9 -2.921 -1.671 13.831 1.00 0.00 C ATOM 120 CD1 TYR A 9 -3.970 -1.549 12.911 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.476 -2.947 14.196 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.561 -2.685 12.362 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.071 -4.082 13.648 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.111 -3.951 12.730 1.00 0.00 C ATOM 125 OH TYR A 9 -4.684 -5.068 12.180 1.00 0.00 O ATOM 0 H TYR A 9 -0.146 -1.273 12.234 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.793 0.350 12.366 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.620 -0.670 15.241 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.930 0.333 14.648 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.323 -0.569 12.626 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.668 -3.052 14.905 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.368 -2.584 11.651 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.726 -5.064 13.935 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.253 -5.870 12.543 1.00 0.00 H new ATOM 135 N GLY A 10 0.337 2.139 12.947 1.00 0.00 N ATOM 136 CA GLY A 10 0.936 3.485 13.142 1.00 0.00 C ATOM 137 C GLY A 10 0.018 4.618 12.700 1.00 0.00 C ATOM 138 O GLY A 10 -0.900 4.439 11.905 1.00 0.00 O ATOM 0 H GLY A 10 0.793 1.595 12.214 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.184 3.616 14.195 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.871 3.544 12.584 1.00 0.00 H new ATOM 142 N LYS A 11 0.288 5.797 13.238 1.00 0.00 N ATOM 143 CA LYS A 11 -0.614 6.965 13.015 1.00 0.00 C ATOM 144 C LYS A 11 -0.101 7.712 11.753 1.00 0.00 C ATOM 145 O LYS A 11 1.056 8.136 11.649 1.00 0.00 O ATOM 146 CB LYS A 11 -0.634 7.976 14.181 1.00 0.00 C ATOM 147 CG LYS A 11 -0.859 7.413 15.605 1.00 0.00 C ATOM 148 CD LYS A 11 -0.987 8.483 16.714 1.00 0.00 C ATOM 149 CE LYS A 11 0.279 9.309 17.033 1.00 0.00 C ATOM 150 NZ LYS A 11 1.360 8.511 17.644 1.00 0.00 N ATOM 0 H LYS A 11 1.101 5.990 13.823 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.627 6.577 12.913 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.314 8.514 14.177 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.417 8.707 13.980 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.763 6.805 15.601 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.030 6.750 15.853 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.781 9.174 16.430 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.309 7.987 17.630 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.648 9.764 16.114 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.013 10.123 17.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.179 9.123 17.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.024 8.097 18.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.640 7.750 16.993 1.00 0.00 H new ATOM 163 N CYS A 12 -1.038 7.838 10.824 1.00 0.00 N ATOM 164 CA CYS A 12 -0.817 8.429 9.477 1.00 0.00 C ATOM 165 C CYS A 12 -1.934 9.432 9.115 1.00 0.00 C ATOM 166 O CYS A 12 -2.905 9.639 9.855 1.00 0.00 O ATOM 167 CB CYS A 12 -0.804 7.284 8.433 1.00 0.00 C ATOM 168 SG CYS A 12 -2.341 6.382 8.352 1.00 0.00 S ATOM 0 H CYS A 12 -1.999 7.531 10.972 1.00 0.00 H new ATOM 0 HA CYS A 12 0.133 8.964 9.480 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.584 7.701 7.450 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.003 6.592 8.674 1.00 0.00 H new ATOM 173 N THR A 13 -1.777 10.054 7.931 1.00 0.00 N ATOM 174 CA THR A 13 -2.885 10.867 7.340 1.00 0.00 C ATOM 175 C THR A 13 -2.814 10.672 5.794 1.00 0.00 C ATOM 176 O THR A 13 -1.754 10.477 5.183 1.00 0.00 O ATOM 177 CB THR A 13 -2.814 12.417 7.718 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.266 13.206 6.671 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.935 12.815 8.925 1.00 0.00 C ATOM 0 H THR A 13 -0.926 10.019 7.370 1.00 0.00 H new ATOM 0 HA THR A 13 -3.834 10.522 7.751 1.00 0.00 H new ATOM 0 HB THR A 13 -3.865 12.599 7.940 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.244 14.146 6.947 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.979 13.895 9.067 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.301 12.316 9.822 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.904 12.516 8.738 1.00 0.00 H new ATOM 187 N TRP A 14 -3.997 10.832 5.176 1.00 0.00 N ATOM 188 CA TRP A 14 -4.124 10.933 3.692 1.00 0.00 C ATOM 189 C TRP A 14 -3.864 12.436 3.358 1.00 0.00 C ATOM 190 O TRP A 14 -4.710 13.315 3.554 1.00 0.00 O ATOM 191 CB TRP A 14 -5.523 10.438 3.226 1.00 0.00 C ATOM 192 CG TRP A 14 -5.793 8.919 3.348 1.00 0.00 C ATOM 193 CD1 TRP A 14 -4.839 7.868 3.355 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.023 8.284 3.441 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.442 6.605 3.467 1.00 0.00 N ATOM 196 CE2 TRP A 14 -6.796 6.883 3.514 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.347 8.794 3.463 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -7.888 5.988 3.612 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.408 7.892 3.561 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.182 6.511 3.635 1.00 0.00 C ATOM 0 H TRP A 14 -4.886 10.895 5.672 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.412 10.299 3.164 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.282 10.967 3.803 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.657 10.726 2.183 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.773 8.022 3.283 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.987 5.693 3.505 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.530 9.857 3.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.723 4.922 3.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.421 8.265 3.580 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.024 5.839 3.711 1.00 0.00 H new ATOM 211 N GLY A 15 -2.621 12.681 2.911 1.00 0.00 N ATOM 212 CA GLY A 15 -2.030 14.038 2.779 1.00 0.00 C ATOM 213 C GLY A 15 -1.125 14.297 4.017 1.00 0.00 C ATOM 214 O GLY A 15 -1.400 15.187 4.825 1.00 0.00 O ATOM 0 H GLY A 15 -1.984 11.937 2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.448 14.111 1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.816 14.791 2.719 1.00 0.00 H new ATOM 218 N GLY A 16 -0.071 13.475 4.144 1.00 0.00 N ATOM 219 CA GLY A 16 0.775 13.374 5.354 1.00 0.00 C ATOM 220 C GLY A 16 1.943 12.412 5.097 1.00 0.00 C ATOM 221 O GLY A 16 2.400 12.196 3.967 1.00 0.00 O ATOM 0 H GLY A 16 0.226 12.848 3.396 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.156 14.359 5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.180 13.020 6.196 1.00 0.00 H new ATOM 225 N THR A 17 2.404 11.815 6.202 1.00 0.00 N ATOM 226 CA THR A 17 3.370 10.676 6.133 1.00 0.00 C ATOM 227 C THR A 17 2.508 9.380 5.904 1.00 0.00 C ATOM 228 O THR A 17 1.398 9.190 6.440 1.00 0.00 O ATOM 229 CB THR A 17 4.248 10.507 7.435 1.00 0.00 C ATOM 230 OG1 THR A 17 4.574 11.778 7.993 1.00 0.00 O ATOM 231 CG2 THR A 17 5.592 9.800 7.133 1.00 0.00 C ATOM 0 H THR A 17 2.138 12.085 7.149 1.00 0.00 H new ATOM 0 HA THR A 17 4.079 10.864 5.327 1.00 0.00 H new ATOM 0 HB THR A 17 3.653 9.911 8.126 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.116 11.652 8.799 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.167 9.703 8.054 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.398 8.810 6.720 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.159 10.389 6.412 1.00 0.00 H new ATOM 239 N LYS A 18 3.117 8.514 5.081 1.00 0.00 N ATOM 240 CA LYS A 18 2.676 7.112 4.854 1.00 0.00 C ATOM 241 C LYS A 18 3.765 6.202 5.487 1.00 0.00 C ATOM 242 O LYS A 18 4.797 6.604 6.051 1.00 0.00 O ATOM 243 CB LYS A 18 2.472 6.801 3.338 1.00 0.00 C ATOM 244 CG LYS A 18 1.721 7.837 2.464 1.00 0.00 C ATOM 245 CD LYS A 18 1.352 7.344 1.049 1.00 0.00 C ATOM 246 CE LYS A 18 2.555 7.132 0.108 1.00 0.00 C ATOM 247 NZ LYS A 18 2.120 6.701 -1.232 1.00 0.00 N ATOM 0 H LYS A 18 3.945 8.764 4.541 1.00 0.00 H new ATOM 0 HA LYS A 18 1.704 6.935 5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.456 6.646 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.937 5.854 3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.808 8.133 2.980 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.339 8.730 2.373 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.806 6.404 1.137 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.674 8.065 0.593 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.123 8.059 0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.224 6.384 0.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.952 6.567 -1.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.599 5.804 -1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.501 7.427 -1.646 1.00 0.00 H new ATOM 260 N CYS A 19 3.484 4.906 5.398 1.00 0.00 N ATOM 261 CA CYS A 19 4.278 3.905 6.151 1.00 0.00 C ATOM 262 C CYS A 19 5.575 3.573 5.352 1.00 0.00 C ATOM 263 O CYS A 19 5.643 3.495 4.120 1.00 0.00 O ATOM 264 CB CYS A 19 3.338 2.737 6.432 1.00 0.00 C ATOM 265 SG CYS A 19 2.308 3.245 7.792 1.00 0.00 S ATOM 0 H CYS A 19 2.732 4.517 4.829 1.00 0.00 H new ATOM 0 HA CYS A 19 4.647 4.255 7.115 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.736 2.502 5.554 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.899 1.837 6.684 1.00 0.00 H new ATOM 270 N CYS A 20 6.614 3.498 6.199 1.00 0.00 N ATOM 271 CA CYS A 20 8.053 3.524 5.858 1.00 0.00 C ATOM 272 C CYS A 20 8.507 2.583 4.702 1.00 0.00 C ATOM 273 O CYS A 20 9.166 3.065 3.777 1.00 0.00 O ATOM 274 CB CYS A 20 8.852 3.146 7.121 1.00 0.00 C ATOM 275 SG CYS A 20 10.496 3.870 6.990 1.00 0.00 S ATOM 0 H CYS A 20 6.467 3.412 7.205 1.00 0.00 H new ATOM 0 HA CYS A 20 8.243 4.535 5.499 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.346 3.513 8.014 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.921 2.062 7.216 1.00 0.00 H new ATOM 280 N ARG A 21 8.196 1.276 4.774 1.00 0.00 N ATOM 281 CA ARG A 21 8.691 0.252 3.795 1.00 0.00 C ATOM 282 C ARG A 21 7.728 0.001 2.584 1.00 0.00 C ATOM 283 O ARG A 21 7.604 -1.104 2.047 1.00 0.00 O ATOM 284 CB ARG A 21 8.942 -1.026 4.654 1.00 0.00 C ATOM 285 CG ARG A 21 9.910 -2.057 4.022 1.00 0.00 C ATOM 286 CD ARG A 21 10.147 -3.328 4.868 1.00 0.00 C ATOM 287 NE ARG A 21 10.896 -3.054 6.141 1.00 0.00 N ATOM 288 CZ ARG A 21 12.144 -3.012 6.400 1.00 0.00 C ATOM 289 NH1 ARG A 21 13.083 -3.225 5.483 1.00 0.00 N ATOM 290 NH2 ARG A 21 12.522 -2.741 7.636 1.00 0.00 N ATOM 0 H ARG A 21 7.598 0.887 5.503 1.00 0.00 H new ATOM 0 HA ARG A 21 9.598 0.596 3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.339 -0.723 5.623 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.986 -1.514 4.841 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.518 -2.353 3.049 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.870 -1.572 3.845 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.186 -3.782 5.109 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.703 -4.054 4.275 1.00 0.00 H new ATOM 0 HE ARG A 21 10.297 -2.867 6.945 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.818 -3.434 4.520 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.068 -3.180 5.742 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.822 -2.571 8.358 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.514 -2.702 7.869 1.00 0.00 H new ATOM 303 N GLY A 22 7.076 1.083 2.162 1.00 0.00 N ATOM 304 CA GLY A 22 6.085 1.092 1.059 1.00 0.00 C ATOM 305 C GLY A 22 4.741 0.435 1.405 1.00 0.00 C ATOM 306 O GLY A 22 4.363 -0.595 0.840 1.00 0.00 O ATOM 0 H GLY A 22 7.217 2.003 2.579 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.904 2.124 0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.514 0.580 0.198 1.00 0.00 H new ATOM 310 N ARG A 23 4.072 1.070 2.364 1.00 0.00 N ATOM 311 CA ARG A 23 2.865 0.517 3.028 1.00 0.00 C ATOM 312 C ARG A 23 1.708 1.588 2.968 1.00 0.00 C ATOM 313 O ARG A 23 1.943 2.757 3.332 1.00 0.00 O ATOM 314 CB ARG A 23 3.207 0.169 4.506 1.00 0.00 C ATOM 315 CG ARG A 23 3.577 -1.257 4.931 1.00 0.00 C ATOM 316 CD ARG A 23 4.810 -1.862 4.241 1.00 0.00 C ATOM 317 NE ARG A 23 5.283 -3.077 4.976 1.00 0.00 N ATOM 318 CZ ARG A 23 6.065 -4.019 4.626 1.00 0.00 C ATOM 319 NH1 ARG A 23 6.617 -4.096 3.419 1.00 0.00 N ATOM 320 NH2 ARG A 23 6.344 -4.962 5.507 1.00 0.00 N ATOM 0 H ARG A 23 4.343 1.989 2.714 1.00 0.00 H new ATOM 0 HA ARG A 23 2.537 -0.390 2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.038 0.812 4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.348 0.465 5.108 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.747 -1.262 6.008 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.722 -1.906 4.740 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.565 -2.125 3.212 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.609 -1.122 4.199 1.00 0.00 H new ATOM 0 HE ARG A 23 4.914 -3.166 5.923 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.420 -3.378 2.722 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.237 -4.873 3.190 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.936 -4.924 6.441 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.967 -5.728 5.253 1.00 0.00 H new ATOM 333 N PRO A 24 0.444 1.229 2.573 1.00 0.00 N ATOM 334 CA PRO A 24 -0.713 2.164 2.565 1.00 0.00 C ATOM 335 C PRO A 24 -1.390 2.353 3.965 1.00 0.00 C ATOM 336 O PRO A 24 -0.944 1.802 4.980 1.00 0.00 O ATOM 337 CB PRO A 24 -1.625 1.505 1.505 1.00 0.00 C ATOM 338 CG PRO A 24 -1.388 0.003 1.658 1.00 0.00 C ATOM 339 CD PRO A 24 0.095 -0.096 2.010 1.00 0.00 C ATOM 0 HA PRO A 24 -0.444 3.194 2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.672 1.758 1.673 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.372 1.844 0.501 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.015 -0.423 2.441 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.618 -0.534 0.738 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.277 -0.892 2.732 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.696 -0.321 1.129 1.00 0.00 H new ATOM 347 N CYS A 25 -2.472 3.155 3.993 1.00 0.00 N ATOM 348 CA CYS A 25 -3.234 3.449 5.236 1.00 0.00 C ATOM 349 C CYS A 25 -4.758 3.206 5.001 1.00 0.00 C ATOM 350 O CYS A 25 -5.297 3.281 3.891 1.00 0.00 O ATOM 351 CB CYS A 25 -2.956 4.919 5.666 1.00 0.00 C ATOM 352 SG CYS A 25 -1.964 4.852 7.148 1.00 0.00 S ATOM 0 H CYS A 25 -2.846 3.617 3.164 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.912 2.783 6.036 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.433 5.459 4.877 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.890 5.450 5.851 1.00 0.00 H new ATOM 357 N ARG A 26 -5.430 2.910 6.127 1.00 0.00 N ATOM 358 CA ARG A 26 -6.899 2.742 6.221 1.00 0.00 C ATOM 359 C ARG A 26 -7.270 3.524 7.506 1.00 0.00 C ATOM 360 O ARG A 26 -6.783 3.217 8.606 1.00 0.00 O ATOM 361 CB ARG A 26 -7.283 1.235 6.282 1.00 0.00 C ATOM 362 CG ARG A 26 -8.774 0.877 6.074 1.00 0.00 C ATOM 363 CD ARG A 26 -9.687 1.130 7.289 1.00 0.00 C ATOM 364 NE ARG A 26 -11.070 0.660 7.035 1.00 0.00 N ATOM 365 CZ ARG A 26 -12.092 0.788 7.904 1.00 0.00 C ATOM 366 NH1 ARG A 26 -11.982 1.351 9.106 1.00 0.00 N ATOM 367 NH2 ARG A 26 -13.274 0.326 7.543 1.00 0.00 N ATOM 0 H ARG A 26 -4.959 2.777 7.022 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.443 3.119 5.355 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.700 0.707 5.527 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.974 0.847 7.253 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.154 1.451 5.229 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.843 -0.176 5.801 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.282 0.619 8.163 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.700 2.195 7.520 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.261 0.209 6.141 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.082 1.717 9.417 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.797 1.416 9.715 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.393 -0.112 6.630 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.069 0.407 8.177 1.00 0.00 H new ATOM 380 N CYS A 27 -8.116 4.563 7.377 1.00 0.00 N ATOM 381 CA CYS A 27 -8.315 5.505 8.503 1.00 0.00 C ATOM 382 C CYS A 27 -9.228 4.918 9.634 1.00 0.00 C ATOM 383 O CYS A 27 -9.908 3.897 9.490 1.00 0.00 O ATOM 384 CB CYS A 27 -8.961 6.802 7.970 1.00 0.00 C ATOM 385 SG CYS A 27 -7.956 7.577 6.705 1.00 0.00 S ATOM 0 H CYS A 27 -8.657 4.771 6.538 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.334 5.698 8.937 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.947 6.576 7.563 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.109 7.500 8.794 1.00 0.00 H new ATOM 390 N SER A 28 -9.240 5.645 10.768 1.00 0.00 N ATOM 391 CA SER A 28 -10.146 5.402 11.927 1.00 0.00 C ATOM 392 C SER A 28 -11.670 5.522 11.572 1.00 0.00 C ATOM 393 O SER A 28 -12.081 5.765 10.432 1.00 0.00 O ATOM 394 CB SER A 28 -9.689 6.439 12.995 1.00 0.00 C ATOM 395 OG SER A 28 -8.450 6.039 13.570 1.00 0.00 O ATOM 0 H SER A 28 -8.611 6.435 10.915 1.00 0.00 H new ATOM 0 HA SER A 28 -10.067 4.376 12.287 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.585 7.422 12.536 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.447 6.529 13.773 1.00 0.00 H new ATOM 0 HG SER A 28 -7.754 6.686 13.330 1.00 0.00 H new ATOM 401 N MET A 29 -12.500 5.286 12.600 1.00 0.00 N ATOM 402 CA MET A 29 -13.985 5.129 12.490 1.00 0.00 C ATOM 403 C MET A 29 -14.749 6.375 11.955 1.00 0.00 C ATOM 404 O MET A 29 -15.669 6.255 11.142 1.00 0.00 O ATOM 405 CB MET A 29 -14.479 4.767 13.921 1.00 0.00 C ATOM 406 CG MET A 29 -14.363 5.751 15.109 1.00 0.00 C ATOM 407 SD MET A 29 -15.782 6.868 15.148 1.00 0.00 S ATOM 408 CE MET A 29 -15.377 7.875 16.587 1.00 0.00 C ATOM 0 H MET A 29 -12.164 5.194 13.559 1.00 0.00 H new ATOM 0 HA MET A 29 -14.195 4.359 11.747 1.00 0.00 H new ATOM 0 HB2 MET A 29 -15.534 4.508 13.832 1.00 0.00 H new ATOM 0 HB3 MET A 29 -13.951 3.859 14.214 1.00 0.00 H new ATOM 0 HG2 MET A 29 -14.305 5.195 16.045 1.00 0.00 H new ATOM 0 HG3 MET A 29 -13.442 6.327 15.023 1.00 0.00 H new ATOM 0 HE1 MET A 29 -16.161 8.616 16.745 1.00 0.00 H new ATOM 0 HE2 MET A 29 -15.299 7.237 17.467 1.00 0.00 H new ATOM 0 HE3 MET A 29 -14.426 8.382 16.421 1.00 0.00 H new ATOM 418 N ILE A 30 -14.328 7.547 12.432 1.00 0.00 N ATOM 419 CA ILE A 30 -14.884 8.871 12.015 1.00 0.00 C ATOM 420 C ILE A 30 -14.391 9.282 10.574 1.00 0.00 C ATOM 421 O ILE A 30 -15.193 9.840 9.821 1.00 0.00 O ATOM 422 CB ILE A 30 -14.500 9.904 13.159 1.00 0.00 C ATOM 423 CG1 ILE A 30 -15.189 11.286 12.927 1.00 0.00 C ATOM 424 CG2 ILE A 30 -12.969 10.180 13.250 1.00 0.00 C ATOM 425 CD1 ILE A 30 -16.719 11.288 13.072 1.00 0.00 C ATOM 0 H ILE A 30 -13.585 7.624 13.126 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.969 8.841 11.915 1.00 0.00 H new ATOM 0 HB ILE A 30 -14.841 9.435 14.082 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -14.772 12.004 13.633 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -14.935 11.637 11.927 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -12.775 10.894 14.051 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -12.443 9.248 13.459 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -12.617 10.591 12.304 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -17.100 12.293 12.892 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -17.154 10.600 12.347 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -16.989 10.973 14.080 1.00 0.00 H new ATOM 437 N GLY A 31 -13.128 9.003 10.202 1.00 0.00 N ATOM 438 CA GLY A 31 -12.549 9.421 8.898 1.00 0.00 C ATOM 439 C GLY A 31 -11.207 10.174 9.010 1.00 0.00 C ATOM 440 O GLY A 31 -10.261 9.865 8.281 1.00 0.00 O ATOM 0 H GLY A 31 -12.477 8.483 10.790 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.405 8.536 8.278 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.268 10.058 8.382 1.00 0.00 H new ATOM 444 N THR A 32 -11.144 11.158 9.923 1.00 0.00 N ATOM 445 CA THR A 32 -9.878 11.862 10.284 1.00 0.00 C ATOM 446 C THR A 32 -9.120 11.044 11.379 1.00 0.00 C ATOM 447 O THR A 32 -9.686 10.188 12.069 1.00 0.00 O ATOM 448 CB THR A 32 -10.177 13.302 10.823 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.108 13.254 11.905 1.00 0.00 O ATOM 450 CG2 THR A 32 -10.777 14.226 9.746 1.00 0.00 C ATOM 0 H THR A 32 -11.959 11.495 10.436 1.00 0.00 H new ATOM 0 HA THR A 32 -9.261 11.946 9.389 1.00 0.00 H new ATOM 0 HB THR A 32 -9.216 13.701 11.146 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.280 14.163 12.229 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.964 15.211 10.175 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.077 14.319 8.915 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.715 13.803 9.385 1.00 0.00 H new ATOM 458 N ASN A 33 -7.804 11.334 11.505 1.00 0.00 N ATOM 459 CA ASN A 33 -6.828 10.613 12.388 1.00 0.00 C ATOM 460 C ASN A 33 -6.670 9.148 11.875 1.00 0.00 C ATOM 461 O ASN A 33 -7.036 8.184 12.552 1.00 0.00 O ATOM 462 CB ASN A 33 -7.284 10.647 13.891 1.00 0.00 C ATOM 463 CG ASN A 33 -7.135 12.020 14.576 1.00 0.00 C ATOM 464 OD1 ASN A 33 -6.037 12.430 14.951 1.00 0.00 O ATOM 465 ND2 ASN A 33 -8.225 12.752 14.751 1.00 0.00 N ATOM 0 H ASN A 33 -7.369 12.096 10.985 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.862 11.116 12.343 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.328 10.339 13.947 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.704 9.912 14.450 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.159 13.665 15.200 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.130 12.402 14.436 1.00 0.00 H new ATOM 472 N CYS A 34 -6.101 8.994 10.660 1.00 0.00 N ATOM 473 CA CYS A 34 -5.995 7.662 9.999 1.00 0.00 C ATOM 474 C CYS A 34 -4.945 6.747 10.701 1.00 0.00 C ATOM 475 O CYS A 34 -4.043 7.250 11.384 1.00 0.00 O ATOM 476 CB CYS A 34 -5.572 7.844 8.524 1.00 0.00 C ATOM 477 SG CYS A 34 -6.765 8.856 7.646 1.00 0.00 S ATOM 0 H CYS A 34 -5.710 9.763 10.116 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.974 7.187 10.067 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.588 8.309 8.477 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.488 6.870 8.041 1.00 0.00 H new ATOM 482 N GLU A 35 -5.053 5.408 10.519 1.00 0.00 N ATOM 483 CA GLU A 35 -3.946 4.494 10.960 1.00 0.00 C ATOM 484 C GLU A 35 -3.488 3.636 9.739 1.00 0.00 C ATOM 485 O GLU A 35 -4.054 3.616 8.645 1.00 0.00 O ATOM 486 CB GLU A 35 -4.345 3.512 12.103 1.00 0.00 C ATOM 487 CG GLU A 35 -5.061 4.064 13.343 1.00 0.00 C ATOM 488 CD GLU A 35 -5.353 2.975 14.378 1.00 0.00 C ATOM 489 OE1 GLU A 35 -4.545 2.625 15.239 1.00 0.00 O ATOM 490 OE2 GLU A 35 -6.605 2.437 14.226 1.00 0.00 O ATOM 0 H GLU A 35 -5.853 4.943 10.091 1.00 0.00 H new ATOM 0 HA GLU A 35 -3.156 5.138 11.347 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.985 2.744 11.668 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.436 3.015 12.442 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.447 4.840 13.799 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.996 4.535 13.040 1.00 0.00 H new ATOM 498 N CYS A 36 -2.374 2.952 9.993 1.00 0.00 N ATOM 499 CA CYS A 36 -1.583 2.219 8.988 1.00 0.00 C ATOM 500 C CYS A 36 -1.965 0.716 8.943 1.00 0.00 C ATOM 501 O CYS A 36 -2.445 0.123 9.917 1.00 0.00 O ATOM 502 CB CYS A 36 -0.104 2.438 9.362 1.00 0.00 C ATOM 503 SG CYS A 36 0.842 1.940 7.942 1.00 0.00 S ATOM 0 H CYS A 36 -1.979 2.886 10.931 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.782 2.589 7.982 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.085 3.483 9.609 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.168 1.849 10.238 1.00 0.00 H new ATOM 508 N THR A 37 -1.671 0.101 7.787 1.00 0.00 N ATOM 509 CA THR A 37 -1.733 -1.375 7.616 1.00 0.00 C ATOM 510 C THR A 37 -0.280 -1.916 7.886 1.00 0.00 C ATOM 511 O THR A 37 0.636 -1.492 7.168 1.00 0.00 O ATOM 512 CB THR A 37 -2.209 -1.778 6.182 1.00 0.00 C ATOM 513 OG1 THR A 37 -1.390 -1.181 5.177 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.658 -1.332 5.898 1.00 0.00 C ATOM 0 H THR A 37 -1.385 0.601 6.945 1.00 0.00 H new ATOM 0 HA THR A 37 -2.458 -1.804 8.308 1.00 0.00 H new ATOM 0 HB THR A 37 -2.140 -2.865 6.150 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.470 -1.108 5.506 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.941 -1.635 4.890 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.330 -1.797 6.619 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.728 -0.248 5.984 1.00 0.00 H new