USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 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 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= 0.0201 (180deg=0) USER MOD Single : A 28 SER OG : rot 115:sc= 0.904 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.412 8.815 8.344 1.00 0.00 N ATOM 47 CA CYS A 4 8.472 7.777 7.852 1.00 0.00 C ATOM 48 C CYS A 4 7.636 7.187 9.039 1.00 0.00 C ATOM 49 O CYS A 4 7.911 7.449 10.218 1.00 0.00 O ATOM 50 CB CYS A 4 9.249 6.680 7.133 1.00 0.00 C ATOM 51 SG CYS A 4 10.403 5.650 8.059 1.00 0.00 S ATOM 0 HA CYS A 4 7.776 8.230 7.147 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.520 6.016 6.668 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.809 7.153 6.326 1.00 0.00 H new ATOM 56 N ILE A 5 6.602 6.364 8.705 1.00 0.00 N ATOM 57 CA ILE A 5 5.754 5.707 9.774 1.00 0.00 C ATOM 58 C ILE A 5 6.161 4.218 9.728 1.00 0.00 C ATOM 59 O ILE A 5 5.686 3.450 8.897 1.00 0.00 O ATOM 60 CB ILE A 5 4.198 5.884 9.556 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.862 7.375 9.418 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.391 5.235 10.734 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.426 7.666 9.048 1.00 0.00 C ATOM 0 H ILE A 5 6.333 6.138 7.747 1.00 0.00 H new ATOM 0 HA ILE A 5 5.932 6.172 10.744 1.00 0.00 H new ATOM 0 HB ILE A 5 3.910 5.372 8.638 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.088 7.873 10.361 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.514 7.812 8.662 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.323 5.370 10.561 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.618 4.170 10.788 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.670 5.713 11.673 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.281 8.744 8.973 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.196 7.201 8.089 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.764 7.263 9.815 1.00 0.00 H new ATOM 75 N ALA A 6 7.041 3.755 10.618 1.00 0.00 N ATOM 76 CA ALA A 6 7.584 2.361 10.499 1.00 0.00 C ATOM 77 C ALA A 6 6.606 1.228 11.016 1.00 0.00 C ATOM 78 O ALA A 6 7.021 0.091 11.263 1.00 0.00 O ATOM 79 CB ALA A 6 8.895 2.351 11.309 1.00 0.00 C ATOM 0 H ALA A 6 7.396 4.289 11.411 1.00 0.00 H new ATOM 0 HA ALA A 6 7.730 2.127 9.444 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.344 1.359 11.263 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.587 3.082 10.890 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.683 2.605 12.347 1.00 0.00 H new ATOM 85 N GLU A 7 5.313 1.567 11.156 1.00 0.00 N ATOM 86 CA GLU A 7 4.268 0.735 11.806 1.00 0.00 C ATOM 87 C GLU A 7 3.186 0.236 10.818 1.00 0.00 C ATOM 88 O GLU A 7 2.972 0.775 9.733 1.00 0.00 O ATOM 89 CB GLU A 7 3.664 1.604 12.942 1.00 0.00 C ATOM 90 CG GLU A 7 4.590 1.883 14.149 1.00 0.00 C ATOM 91 CD GLU A 7 3.901 2.711 15.236 1.00 0.00 C ATOM 92 OE1 GLU A 7 4.031 3.930 15.344 1.00 0.00 O ATOM 93 OE2 GLU A 7 3.118 1.940 16.058 1.00 0.00 O ATOM 0 H GLU A 7 4.948 2.455 10.811 1.00 0.00 H new ATOM 0 HA GLU A 7 4.709 -0.180 12.201 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.357 2.560 12.517 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.762 1.113 13.307 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.923 0.936 14.574 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.481 2.409 13.806 1.00 0.00 H new ATOM 101 N ASP A 8 2.508 -0.838 11.266 1.00 0.00 N ATOM 102 CA ASP A 8 1.257 -1.389 10.616 1.00 0.00 C ATOM 103 C ASP A 8 -0.123 -1.202 11.305 1.00 0.00 C ATOM 104 O ASP A 8 -1.172 -1.685 10.880 1.00 0.00 O ATOM 105 CB ASP A 8 1.522 -2.890 10.457 1.00 0.00 C ATOM 106 CG ASP A 8 1.541 -3.790 11.716 1.00 0.00 C ATOM 107 OD1 ASP A 8 2.042 -3.467 12.793 1.00 0.00 O ATOM 108 OD2 ASP A 8 0.945 -5.001 11.478 1.00 0.00 O ATOM 0 H ASP A 8 2.796 -1.365 12.091 1.00 0.00 H new ATOM 0 HA ASP A 8 1.125 -0.803 9.706 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.765 -3.287 9.781 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.485 -3.002 9.959 1.00 0.00 H new ATOM 114 N TYR A 9 0.021 -0.451 12.343 1.00 0.00 N ATOM 115 CA TYR A 9 -1.038 0.190 13.168 1.00 0.00 C ATOM 116 C TYR A 9 -0.492 1.543 13.776 1.00 0.00 C ATOM 117 O TYR A 9 -0.915 1.953 14.862 1.00 0.00 O ATOM 118 CB TYR A 9 -1.490 -0.797 14.297 1.00 0.00 C ATOM 119 CG TYR A 9 -1.908 -2.231 13.883 1.00 0.00 C ATOM 120 CD1 TYR A 9 -3.057 -2.434 13.109 1.00 0.00 C ATOM 121 CD2 TYR A 9 -1.055 -3.316 14.133 1.00 0.00 C ATOM 122 CE1 TYR A 9 -3.372 -3.704 12.632 1.00 0.00 C ATOM 123 CE2 TYR A 9 -1.381 -4.588 13.669 1.00 0.00 C ATOM 124 CZ TYR A 9 -2.539 -4.782 12.920 1.00 0.00 C ATOM 125 OH TYR A 9 -2.826 -6.023 12.415 1.00 0.00 O ATOM 0 H TYR A 9 0.951 -0.228 12.697 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.904 0.421 12.547 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -0.674 -0.881 15.014 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.330 -0.342 14.822 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.704 -1.600 12.880 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -0.141 -3.164 14.688 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -4.262 -3.853 12.039 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.735 -5.425 13.890 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.144 -6.662 12.710 1.00 0.00 H new ATOM 135 N GLY A 10 0.382 2.280 13.045 1.00 0.00 N ATOM 136 CA GLY A 10 0.805 3.663 13.392 1.00 0.00 C ATOM 137 C GLY A 10 -0.292 4.710 13.227 1.00 0.00 C ATOM 138 O GLY A 10 -1.384 4.410 12.754 1.00 0.00 O ATOM 0 H GLY A 10 0.817 1.930 12.192 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.153 3.677 14.425 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.653 3.940 12.766 1.00 0.00 H new ATOM 142 N LYS A 11 0.014 5.947 13.617 1.00 0.00 N ATOM 143 CA LYS A 11 -0.873 7.102 13.285 1.00 0.00 C ATOM 144 C LYS A 11 -0.303 7.721 11.978 1.00 0.00 C ATOM 145 O LYS A 11 0.886 8.046 11.880 1.00 0.00 O ATOM 146 CB LYS A 11 -0.922 8.197 14.374 1.00 0.00 C ATOM 147 CG LYS A 11 -1.135 7.760 15.843 1.00 0.00 C ATOM 148 CD LYS A 11 -2.483 7.049 16.108 1.00 0.00 C ATOM 149 CE LYS A 11 -2.692 6.577 17.560 1.00 0.00 C ATOM 150 NZ LYS A 11 -1.841 5.426 17.923 1.00 0.00 N ATOM 0 H LYS A 11 0.847 6.190 14.153 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.895 6.735 13.190 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.012 8.757 14.325 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.722 8.890 14.114 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.323 7.093 16.132 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.069 8.639 16.484 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.294 7.727 15.841 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.559 6.186 15.446 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.483 7.404 18.238 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.738 6.306 17.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.026 5.155 18.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.057 4.624 17.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.840 5.688 17.818 1.00 0.00 H new ATOM 163 N CYS A 12 -1.194 7.871 11.006 1.00 0.00 N ATOM 164 CA CYS A 12 -0.863 8.375 9.646 1.00 0.00 C ATOM 165 C CYS A 12 -1.973 9.329 9.130 1.00 0.00 C ATOM 166 O CYS A 12 -2.923 9.701 9.830 1.00 0.00 O ATOM 167 CB CYS A 12 -0.703 7.164 8.689 1.00 0.00 C ATOM 168 SG CYS A 12 -2.206 6.287 8.373 1.00 0.00 S ATOM 0 H CYS A 12 -2.182 7.648 11.124 1.00 0.00 H new ATOM 0 HA CYS A 12 0.069 8.938 9.685 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.294 7.515 7.742 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.025 6.473 9.114 1.00 0.00 H new ATOM 173 N THR A 13 -1.792 9.751 7.867 1.00 0.00 N ATOM 174 CA THR A 13 -2.743 10.658 7.169 1.00 0.00 C ATOM 175 C THR A 13 -2.886 10.201 5.680 1.00 0.00 C ATOM 176 O THR A 13 -2.085 9.463 5.093 1.00 0.00 O ATOM 177 CB THR A 13 -2.184 12.114 7.244 1.00 0.00 C ATOM 178 OG1 THR A 13 -1.750 12.446 8.564 1.00 0.00 O ATOM 179 CG2 THR A 13 -3.137 13.260 6.881 1.00 0.00 C ATOM 0 H THR A 13 -0.991 9.480 7.297 1.00 0.00 H new ATOM 0 HA THR A 13 -3.725 10.625 7.641 1.00 0.00 H new ATOM 0 HB THR A 13 -1.393 12.059 6.496 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.405 13.363 8.574 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.615 14.212 6.978 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.480 13.137 5.854 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.995 13.247 7.554 1.00 0.00 H new ATOM 187 N TRP A 14 -3.972 10.714 5.112 1.00 0.00 N ATOM 188 CA TRP A 14 -4.263 10.669 3.650 1.00 0.00 C ATOM 189 C TRP A 14 -3.745 12.013 3.054 1.00 0.00 C ATOM 190 O TRP A 14 -4.461 13.022 3.076 1.00 0.00 O ATOM 191 CB TRP A 14 -5.787 10.467 3.396 1.00 0.00 C ATOM 192 CG TRP A 14 -6.386 9.074 3.676 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.753 7.816 3.526 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.694 8.777 4.033 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.624 6.747 3.799 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.826 7.365 4.099 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.807 9.613 4.314 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -9.067 6.783 4.450 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -10.020 9.014 4.659 1.00 0.00 C ATOM 200 CH2 TRP A 14 -10.148 7.621 4.725 1.00 0.00 C ATOM 0 H TRP A 14 -4.700 11.186 5.649 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.765 9.827 3.170 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.327 11.192 4.005 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.988 10.714 2.354 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.720 7.692 3.235 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -6.418 5.748 3.780 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.717 10.688 4.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.175 5.710 4.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.875 9.636 4.879 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -11.100 7.188 4.993 1.00 0.00 H new ATOM 211 N GLY A 15 -2.495 12.025 2.559 1.00 0.00 N ATOM 212 CA GLY A 15 -1.797 13.286 2.181 1.00 0.00 C ATOM 213 C GLY A 15 -0.507 13.556 2.998 1.00 0.00 C ATOM 214 O GLY A 15 0.501 13.981 2.429 1.00 0.00 O ATOM 0 H GLY A 15 -1.941 11.182 2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.543 13.246 1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.482 14.123 2.314 1.00 0.00 H new ATOM 218 N GLY A 16 -0.550 13.301 4.321 1.00 0.00 N ATOM 219 CA GLY A 16 0.639 13.289 5.205 1.00 0.00 C ATOM 220 C GLY A 16 1.620 12.130 4.938 1.00 0.00 C ATOM 221 O GLY A 16 1.741 11.608 3.823 1.00 0.00 O ATOM 0 H GLY A 16 -1.419 13.095 4.814 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.171 14.233 5.090 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.306 13.235 6.241 1.00 0.00 H new ATOM 225 N THR A 17 2.319 11.735 6.010 1.00 0.00 N ATOM 226 CA THR A 17 3.277 10.583 5.955 1.00 0.00 C ATOM 227 C THR A 17 2.437 9.258 5.823 1.00 0.00 C ATOM 228 O THR A 17 1.372 9.062 6.433 1.00 0.00 O ATOM 229 CB THR A 17 4.200 10.475 7.238 1.00 0.00 C ATOM 230 OG1 THR A 17 4.507 11.768 7.753 1.00 0.00 O ATOM 231 CG2 THR A 17 5.555 9.800 6.923 1.00 0.00 C ATOM 0 H THR A 17 2.252 12.180 6.925 1.00 0.00 H new ATOM 0 HA THR A 17 3.937 10.741 5.102 1.00 0.00 H new ATOM 0 HB THR A 17 3.638 9.880 7.958 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.076 11.678 8.546 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.155 9.747 7.831 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.380 8.793 6.544 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.086 10.383 6.171 1.00 0.00 H new ATOM 239 N LYS A 18 3.012 8.377 4.994 1.00 0.00 N ATOM 240 CA LYS A 18 2.593 6.957 4.842 1.00 0.00 C ATOM 241 C LYS A 18 3.676 6.104 5.550 1.00 0.00 C ATOM 242 O LYS A 18 4.696 6.572 6.090 1.00 0.00 O ATOM 243 CB LYS A 18 2.441 6.550 3.340 1.00 0.00 C ATOM 244 CG LYS A 18 1.810 7.538 2.325 1.00 0.00 C ATOM 245 CD LYS A 18 0.342 7.940 2.588 1.00 0.00 C ATOM 246 CE LYS A 18 -0.672 6.803 2.357 1.00 0.00 C ATOM 247 NZ LYS A 18 -2.054 7.272 2.546 1.00 0.00 N ATOM 0 H LYS A 18 3.798 8.626 4.393 1.00 0.00 H new ATOM 0 HA LYS A 18 1.611 6.798 5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.435 6.298 2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.849 5.635 3.311 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.416 8.444 2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.871 7.094 1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.251 8.290 3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.085 8.779 1.941 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.555 6.408 1.348 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.466 5.984 3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.670 6.461 2.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.087 7.945 3.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.383 7.742 1.679 1.00 0.00 H new ATOM 260 N CYS A 19 3.426 4.792 5.559 1.00 0.00 N ATOM 261 CA CYS A 19 4.329 3.890 6.313 1.00 0.00 C ATOM 262 C CYS A 19 5.572 3.567 5.425 1.00 0.00 C ATOM 263 O CYS A 19 5.589 3.479 4.195 1.00 0.00 O ATOM 264 CB CYS A 19 3.545 2.675 6.838 1.00 0.00 C ATOM 265 SG CYS A 19 2.828 3.219 8.399 1.00 0.00 S ATOM 0 H CYS A 19 2.648 4.338 5.081 1.00 0.00 H new ATOM 0 HA CYS A 19 4.723 4.364 7.212 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.771 2.371 6.133 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.200 1.816 6.983 1.00 0.00 H new ATOM 270 N CYS A 20 6.637 3.534 6.242 1.00 0.00 N ATOM 271 CA CYS A 20 8.068 3.591 5.889 1.00 0.00 C ATOM 272 C CYS A 20 8.539 2.692 4.706 1.00 0.00 C ATOM 273 O CYS A 20 9.227 3.199 3.816 1.00 0.00 O ATOM 274 CB CYS A 20 8.861 3.177 7.148 1.00 0.00 C ATOM 275 SG CYS A 20 10.511 3.901 7.060 1.00 0.00 S ATOM 0 H CYS A 20 6.510 3.461 7.251 1.00 0.00 H new ATOM 0 HA CYS A 20 8.246 4.611 5.548 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.347 3.518 8.047 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.928 2.091 7.211 1.00 0.00 H new ATOM 280 N ARG A 21 8.195 1.391 4.712 1.00 0.00 N ATOM 281 CA ARG A 21 8.603 0.415 3.649 1.00 0.00 C ATOM 282 C ARG A 21 7.561 0.291 2.487 1.00 0.00 C ATOM 283 O ARG A 21 7.284 -0.784 1.951 1.00 0.00 O ATOM 284 CB ARG A 21 8.851 -0.925 4.416 1.00 0.00 C ATOM 285 CG ARG A 21 9.487 -2.107 3.644 1.00 0.00 C ATOM 286 CD ARG A 21 10.857 -1.807 3.004 1.00 0.00 C ATOM 287 NE ARG A 21 11.379 -2.998 2.257 1.00 0.00 N ATOM 288 CZ ARG A 21 12.194 -3.921 2.585 1.00 0.00 C ATOM 289 NH1 ARG A 21 12.773 -3.986 3.780 1.00 0.00 N ATOM 290 NH2 ARG A 21 12.473 -4.857 1.697 1.00 0.00 N ATOM 0 H ARG A 21 7.626 0.973 5.448 1.00 0.00 H new ATOM 0 HA ARG A 21 9.499 0.743 3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.490 -0.705 5.271 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.893 -1.263 4.812 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.599 -2.949 4.327 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.798 -2.422 2.860 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.766 -0.959 2.325 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.568 -1.520 3.779 1.00 0.00 H new ATOM 0 HE ARG A 21 11.013 -3.086 1.309 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.571 -3.276 4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.419 -4.746 3.993 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.039 -4.830 0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.122 -5.607 1.934 1.00 0.00 H new ATOM 303 N GLY A 22 7.005 1.444 2.111 1.00 0.00 N ATOM 304 CA GLY A 22 5.888 1.560 1.134 1.00 0.00 C ATOM 305 C GLY A 22 4.577 0.833 1.492 1.00 0.00 C ATOM 306 O GLY A 22 4.002 0.096 0.688 1.00 0.00 O ATOM 0 H GLY A 22 7.313 2.346 2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.664 2.618 0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.236 1.181 0.173 1.00 0.00 H new ATOM 310 N ARG A 23 4.153 1.071 2.727 1.00 0.00 N ATOM 311 CA ARG A 23 3.058 0.329 3.384 1.00 0.00 C ATOM 312 C ARG A 23 1.786 1.248 3.436 1.00 0.00 C ATOM 313 O ARG A 23 1.912 2.436 3.788 1.00 0.00 O ATOM 314 CB ARG A 23 3.529 -0.079 4.804 1.00 0.00 C ATOM 315 CG ARG A 23 4.578 -1.200 4.937 1.00 0.00 C ATOM 316 CD ARG A 23 4.011 -2.611 4.734 1.00 0.00 C ATOM 317 NE ARG A 23 5.090 -3.642 4.843 1.00 0.00 N ATOM 318 CZ ARG A 23 5.041 -4.878 5.154 1.00 0.00 C ATOM 319 NH1 ARG A 23 3.912 -5.506 5.469 1.00 0.00 N ATOM 320 NH2 ARG A 23 6.166 -5.568 5.162 1.00 0.00 N ATOM 0 H ARG A 23 4.560 1.795 3.319 1.00 0.00 H new ATOM 0 HA ARG A 23 2.800 -0.575 2.832 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.932 0.811 5.288 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.648 -0.380 5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.371 -1.030 4.209 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.034 -1.141 5.925 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.239 -2.807 5.478 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.536 -2.679 3.755 1.00 0.00 H new ATOM 0 HE ARG A 23 6.026 -3.297 4.632 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.028 -4.997 5.469 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.930 -6.497 5.710 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.046 -5.111 4.923 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.155 -6.558 5.407 1.00 0.00 H new ATOM 333 N PRO A 24 0.556 0.754 3.093 1.00 0.00 N ATOM 334 CA PRO A 24 -0.645 1.614 2.922 1.00 0.00 C ATOM 335 C PRO A 24 -1.266 2.127 4.257 1.00 0.00 C ATOM 336 O PRO A 24 -0.838 1.756 5.356 1.00 0.00 O ATOM 337 CB PRO A 24 -1.588 0.686 2.125 1.00 0.00 C ATOM 338 CG PRO A 24 -1.209 -0.736 2.535 1.00 0.00 C ATOM 339 CD PRO A 24 0.304 -0.653 2.707 1.00 0.00 C ATOM 0 HA PRO A 24 -0.422 2.555 2.418 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.632 0.896 2.357 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.465 0.830 1.052 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.704 -1.035 3.459 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.489 -1.464 1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.655 -1.344 3.474 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.823 -0.911 1.784 1.00 0.00 H new ATOM 347 N CYS A 25 -2.285 2.994 4.125 1.00 0.00 N ATOM 348 CA CYS A 25 -3.066 3.502 5.279 1.00 0.00 C ATOM 349 C CYS A 25 -4.582 3.455 4.924 1.00 0.00 C ATOM 350 O CYS A 25 -5.024 3.710 3.798 1.00 0.00 O ATOM 351 CB CYS A 25 -2.617 4.945 5.637 1.00 0.00 C ATOM 352 SG CYS A 25 -1.650 4.855 7.121 1.00 0.00 S ATOM 0 H CYS A 25 -2.593 3.363 3.225 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.888 2.875 6.153 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.032 5.376 4.825 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.483 5.590 5.783 1.00 0.00 H new ATOM 357 N ARG A 26 -5.359 3.124 5.966 1.00 0.00 N ATOM 358 CA ARG A 26 -6.841 3.167 5.967 1.00 0.00 C ATOM 359 C ARG A 26 -7.212 3.783 7.338 1.00 0.00 C ATOM 360 O ARG A 26 -6.632 3.417 8.377 1.00 0.00 O ATOM 361 CB ARG A 26 -7.437 1.745 5.775 1.00 0.00 C ATOM 362 CG ARG A 26 -8.969 1.646 5.576 1.00 0.00 C ATOM 363 CD ARG A 26 -9.562 2.348 4.335 1.00 0.00 C ATOM 364 NE ARG A 26 -9.082 1.782 3.045 1.00 0.00 N ATOM 365 CZ ARG A 26 -8.370 2.447 2.113 1.00 0.00 C ATOM 366 NH1 ARG A 26 -7.994 3.719 2.225 1.00 0.00 N ATOM 367 NH2 ARG A 26 -8.023 1.797 1.018 1.00 0.00 N ATOM 0 H ARG A 26 -4.971 2.811 6.856 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.247 3.757 5.145 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.953 1.289 4.911 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.169 1.145 6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.237 0.590 5.528 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.453 2.058 6.462 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.649 2.276 4.372 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.311 3.408 4.373 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.311 0.808 2.849 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.244 4.253 3.057 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.455 4.159 1.479 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.294 0.821 0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.484 2.271 0.293 1.00 0.00 H new ATOM 380 N CYS A 27 -8.160 4.744 7.370 1.00 0.00 N ATOM 381 CA CYS A 27 -8.355 5.529 8.611 1.00 0.00 C ATOM 382 C CYS A 27 -9.082 4.747 9.759 1.00 0.00 C ATOM 383 O CYS A 27 -9.682 3.679 9.601 1.00 0.00 O ATOM 384 CB CYS A 27 -9.212 6.811 8.338 1.00 0.00 C ATOM 385 SG CYS A 27 -8.362 8.282 7.745 1.00 0.00 S ATOM 0 H CYS A 27 -8.775 4.988 6.594 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.342 5.771 8.933 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.979 6.551 7.609 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.727 7.072 9.263 1.00 0.00 H new ATOM 390 N SER A 28 -8.986 5.403 10.935 1.00 0.00 N ATOM 391 CA SER A 28 -9.723 5.101 12.192 1.00 0.00 C ATOM 392 C SER A 28 -11.276 4.975 12.023 1.00 0.00 C ATOM 393 O SER A 28 -11.851 5.114 10.937 1.00 0.00 O ATOM 394 CB SER A 28 -9.316 6.278 13.136 1.00 0.00 C ATOM 395 OG SER A 28 -7.970 6.134 13.575 1.00 0.00 O ATOM 0 H SER A 28 -8.360 6.201 11.045 1.00 0.00 H new ATOM 0 HA SER A 28 -9.459 4.118 12.583 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.432 7.227 12.612 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.983 6.306 13.998 1.00 0.00 H new ATOM 0 HG SER A 28 -7.430 6.871 13.221 1.00 0.00 H new ATOM 401 N MET A 29 -11.941 4.692 13.152 1.00 0.00 N ATOM 402 CA MET A 29 -13.409 4.422 13.227 1.00 0.00 C ATOM 403 C MET A 29 -14.310 5.645 12.856 1.00 0.00 C ATOM 404 O MET A 29 -15.389 5.445 12.290 1.00 0.00 O ATOM 405 CB MET A 29 -13.724 3.990 14.688 1.00 0.00 C ATOM 406 CG MET A 29 -13.391 2.527 15.037 1.00 0.00 C ATOM 407 SD MET A 29 -11.604 2.262 15.081 1.00 0.00 S ATOM 408 CE MET A 29 -11.533 0.493 15.424 1.00 0.00 C ATOM 0 H MET A 29 -11.479 4.640 14.060 1.00 0.00 H new ATOM 0 HA MET A 29 -13.638 3.650 12.493 1.00 0.00 H new ATOM 0 HB2 MET A 29 -13.173 4.641 15.367 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.784 4.157 14.876 1.00 0.00 H new ATOM 0 HG2 MET A 29 -13.824 2.273 16.005 1.00 0.00 H new ATOM 0 HG3 MET A 29 -13.843 1.862 14.301 1.00 0.00 H new ATOM 0 HE1 MET A 29 -10.492 0.175 15.481 1.00 0.00 H new ATOM 0 HE2 MET A 29 -12.028 0.286 16.373 1.00 0.00 H new ATOM 0 HE3 MET A 29 -12.036 -0.053 14.626 1.00 0.00 H new ATOM 418 N ILE A 30 -13.876 6.879 13.172 1.00 0.00 N ATOM 419 CA ILE A 30 -14.634 8.127 12.840 1.00 0.00 C ATOM 420 C ILE A 30 -14.541 8.486 11.306 1.00 0.00 C ATOM 421 O ILE A 30 -15.559 8.912 10.751 1.00 0.00 O ATOM 422 CB ILE A 30 -14.084 9.256 13.813 1.00 0.00 C ATOM 423 CG1 ILE A 30 -14.936 10.559 13.705 1.00 0.00 C ATOM 424 CG2 ILE A 30 -12.610 9.664 13.513 1.00 0.00 C ATOM 425 CD1 ILE A 30 -16.382 10.448 14.216 1.00 0.00 C ATOM 0 H ILE A 30 -12.998 7.052 13.661 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.705 8.004 13.002 1.00 0.00 H new ATOM 0 HB ILE A 30 -14.145 8.816 14.809 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -14.432 11.349 14.262 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -14.961 10.871 12.661 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -12.297 10.438 14.213 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -11.962 8.794 13.621 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -12.538 10.045 12.494 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -16.885 11.407 14.095 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -16.912 9.686 13.645 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -16.375 10.172 15.270 1.00 0.00 H new ATOM 437 N GLY A 31 -13.383 8.313 10.642 1.00 0.00 N ATOM 438 CA GLY A 31 -13.194 8.699 9.217 1.00 0.00 C ATOM 439 C GLY A 31 -11.925 9.530 8.927 1.00 0.00 C ATOM 440 O GLY A 31 -11.222 9.258 7.951 1.00 0.00 O ATOM 0 H GLY A 31 -12.552 7.904 11.069 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -13.162 7.793 8.612 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -14.065 9.269 8.892 1.00 0.00 H new ATOM 444 N THR A 32 -11.665 10.549 9.761 1.00 0.00 N ATOM 445 CA THR A 32 -10.394 11.337 9.745 1.00 0.00 C ATOM 446 C THR A 32 -9.434 10.792 10.858 1.00 0.00 C ATOM 447 O THR A 32 -9.836 10.008 11.726 1.00 0.00 O ATOM 448 CB THR A 32 -10.703 12.857 9.983 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.463 13.034 11.179 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.512 13.482 8.828 1.00 0.00 C ATOM 0 H THR A 32 -12.325 10.861 10.473 1.00 0.00 H new ATOM 0 HA THR A 32 -9.910 11.232 8.774 1.00 0.00 H new ATOM 0 HB THR A 32 -9.734 13.352 10.054 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.645 13.988 11.313 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.699 14.534 9.042 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.947 13.396 7.900 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.462 12.958 8.724 1.00 0.00 H new ATOM 458 N ASN A 33 -8.146 11.221 10.818 1.00 0.00 N ATOM 459 CA ASN A 33 -7.049 10.801 11.755 1.00 0.00 C ATOM 460 C ASN A 33 -6.718 9.315 11.450 1.00 0.00 C ATOM 461 O ASN A 33 -7.044 8.417 12.233 1.00 0.00 O ATOM 462 CB ASN A 33 -7.443 11.002 13.265 1.00 0.00 C ATOM 463 CG ASN A 33 -7.344 12.459 13.754 1.00 0.00 C ATOM 464 OD1 ASN A 33 -6.263 12.951 14.079 1.00 0.00 O ATOM 465 ND2 ASN A 33 -8.458 13.174 13.816 1.00 0.00 N ATOM 0 H ASN A 33 -7.824 11.888 10.116 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.173 11.429 11.595 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.464 10.649 13.413 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.798 10.378 13.884 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.425 14.142 14.135 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.348 12.756 13.544 1.00 0.00 H new ATOM 472 N CYS A 34 -6.067 9.063 10.291 1.00 0.00 N ATOM 473 CA CYS A 34 -5.909 7.667 9.802 1.00 0.00 C ATOM 474 C CYS A 34 -4.898 6.825 10.646 1.00 0.00 C ATOM 475 O CYS A 34 -4.106 7.363 11.427 1.00 0.00 O ATOM 476 CB CYS A 34 -5.360 7.629 8.337 1.00 0.00 C ATOM 477 SG CYS A 34 -6.571 7.882 7.039 1.00 0.00 S ATOM 0 H CYS A 34 -5.654 9.778 9.692 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.911 7.245 9.878 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.587 8.391 8.240 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.879 6.665 8.175 1.00 0.00 H new ATOM 482 N GLU A 35 -4.936 5.485 10.437 1.00 0.00 N ATOM 483 CA GLU A 35 -3.866 4.579 10.966 1.00 0.00 C ATOM 484 C GLU A 35 -3.252 3.776 9.770 1.00 0.00 C ATOM 485 O GLU A 35 -3.737 3.778 8.633 1.00 0.00 O ATOM 486 CB GLU A 35 -4.368 3.542 12.016 1.00 0.00 C ATOM 487 CG GLU A 35 -5.242 4.036 13.179 1.00 0.00 C ATOM 488 CD GLU A 35 -5.678 2.911 14.119 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.792 2.390 14.079 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.689 2.559 15.003 1.00 0.00 O ATOM 0 H GLU A 35 -5.675 5.009 9.919 1.00 0.00 H new ATOM 0 HA GLU A 35 -3.142 5.224 11.464 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.930 2.776 11.482 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.492 3.054 12.444 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.691 4.784 13.748 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.127 4.530 12.777 1.00 0.00 H new ATOM 498 N CYS A 36 -2.146 3.078 10.080 1.00 0.00 N ATOM 499 CA CYS A 36 -1.361 2.285 9.089 1.00 0.00 C ATOM 500 C CYS A 36 -1.926 0.841 9.056 1.00 0.00 C ATOM 501 O CYS A 36 -2.645 0.371 9.947 1.00 0.00 O ATOM 502 CB CYS A 36 0.167 2.334 9.449 1.00 0.00 C ATOM 503 SG CYS A 36 0.895 3.618 8.436 1.00 0.00 S ATOM 0 H CYS A 36 -1.762 3.041 11.024 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.456 2.708 8.089 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.308 2.550 10.508 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.641 1.372 9.254 1.00 0.00 H new ATOM 508 N THR A 37 -1.646 0.183 7.922 1.00 0.00 N ATOM 509 CA THR A 37 -2.170 -1.170 7.596 1.00 0.00 C ATOM 510 C THR A 37 -1.012 -1.964 6.894 1.00 0.00 C ATOM 511 O THR A 37 -0.328 -1.389 6.035 1.00 0.00 O ATOM 512 CB THR A 37 -3.416 -1.108 6.648 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.163 -0.272 5.521 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.661 -0.541 7.357 1.00 0.00 C ATOM 0 H THR A 37 -1.046 0.570 7.194 1.00 0.00 H new ATOM 0 HA THR A 37 -2.495 -1.659 8.514 1.00 0.00 H new ATOM 0 HB THR A 37 -3.601 -2.137 6.339 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.955 -0.251 4.945 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.498 -0.518 6.659 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.915 -1.174 8.208 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.452 0.470 7.706 1.00 0.00 H new