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 28 SER OG : rot -149:sc= 0.0803 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.153 X(o=-0.073,f=-0.53) USER MOD Set 2.1: A 9 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 37 THR OG1 : 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= -0.884 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 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 8.978 8.920 8.288 1.00 0.00 N ATOM 47 CA CYS A 4 8.091 7.819 7.843 1.00 0.00 C ATOM 48 C CYS A 4 7.298 7.214 9.052 1.00 0.00 C ATOM 49 O CYS A 4 7.515 7.570 10.218 1.00 0.00 O ATOM 50 CB CYS A 4 8.928 6.759 7.144 1.00 0.00 C ATOM 51 SG CYS A 4 10.145 5.814 8.091 1.00 0.00 S ATOM 0 HA CYS A 4 7.354 8.209 7.141 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.239 6.044 6.693 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.459 7.249 6.328 1.00 0.00 H new ATOM 56 N ILE A 5 6.359 6.277 8.741 1.00 0.00 N ATOM 57 CA ILE A 5 5.601 5.535 9.816 1.00 0.00 C ATOM 58 C ILE A 5 6.191 4.117 9.769 1.00 0.00 C ATOM 59 O ILE A 5 5.813 3.291 8.941 1.00 0.00 O ATOM 60 CB ILE A 5 4.033 5.456 9.619 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.444 6.828 9.263 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.343 4.918 10.913 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.007 6.755 8.770 1.00 0.00 C ATOM 0 H ILE A 5 6.107 6.016 7.788 1.00 0.00 H new ATOM 0 HA ILE A 5 5.716 6.061 10.764 1.00 0.00 H new ATOM 0 HB ILE A 5 3.844 4.770 8.794 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.488 7.473 10.140 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.062 7.293 8.494 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.265 4.871 10.758 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.721 3.921 11.139 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.561 5.586 11.746 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.651 7.758 8.536 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.961 6.135 7.874 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.378 6.319 9.546 1.00 0.00 H new ATOM 75 N ALA A 6 7.124 3.781 10.661 1.00 0.00 N ATOM 76 CA ALA A 6 7.715 2.407 10.639 1.00 0.00 C ATOM 77 C ALA A 6 6.781 1.297 11.282 1.00 0.00 C ATOM 78 O ALA A 6 7.248 0.211 11.638 1.00 0.00 O ATOM 79 CB ALA A 6 9.044 2.502 11.411 1.00 0.00 C ATOM 0 H ALA A 6 7.487 4.399 11.387 1.00 0.00 H new ATOM 0 HA ALA A 6 7.850 2.092 9.604 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.525 1.524 11.429 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.700 3.220 10.919 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.849 2.829 12.432 1.00 0.00 H new ATOM 85 N GLU A 7 5.472 1.596 11.422 1.00 0.00 N ATOM 86 CA GLU A 7 4.490 0.791 12.192 1.00 0.00 C ATOM 87 C GLU A 7 3.207 0.467 11.441 1.00 0.00 C ATOM 88 O GLU A 7 2.607 1.350 10.852 1.00 0.00 O ATOM 89 CB GLU A 7 4.141 1.582 13.491 1.00 0.00 C ATOM 90 CG GLU A 7 5.251 1.636 14.562 1.00 0.00 C ATOM 91 CD GLU A 7 4.821 2.414 15.808 1.00 0.00 C ATOM 92 OE1 GLU A 7 5.020 3.619 15.957 1.00 0.00 O ATOM 93 OE2 GLU A 7 4.188 1.614 16.726 1.00 0.00 O ATOM 0 H GLU A 7 5.055 2.423 10.994 1.00 0.00 H new ATOM 0 HA GLU A 7 4.957 -0.172 12.399 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.880 2.603 13.213 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.252 1.136 13.938 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.526 0.621 14.848 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.141 2.100 14.136 1.00 0.00 H new ATOM 101 N ASP A 8 2.789 -0.816 11.563 1.00 0.00 N ATOM 102 CA ASP A 8 1.448 -1.295 11.151 1.00 0.00 C ATOM 103 C ASP A 8 0.524 -0.913 12.329 1.00 0.00 C ATOM 104 O ASP A 8 0.751 -1.205 13.510 1.00 0.00 O ATOM 105 CB ASP A 8 1.320 -2.829 10.912 1.00 0.00 C ATOM 106 CG ASP A 8 2.239 -3.749 11.742 1.00 0.00 C ATOM 107 OD1 ASP A 8 3.350 -4.118 11.365 1.00 0.00 O ATOM 108 OD2 ASP A 8 1.669 -4.105 12.938 1.00 0.00 O ATOM 0 H ASP A 8 3.377 -1.552 11.953 1.00 0.00 H new ATOM 0 HA ASP A 8 1.204 -0.845 10.188 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.287 -3.117 11.108 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.510 -3.024 9.857 1.00 0.00 H new ATOM 114 N TYR A 9 -0.512 -0.193 11.912 1.00 0.00 N ATOM 115 CA TYR A 9 -1.481 0.538 12.792 1.00 0.00 C ATOM 116 C TYR A 9 -0.756 1.635 13.673 1.00 0.00 C ATOM 117 O TYR A 9 -1.078 1.843 14.846 1.00 0.00 O ATOM 118 CB TYR A 9 -2.281 -0.518 13.637 1.00 0.00 C ATOM 119 CG TYR A 9 -3.056 -1.548 12.772 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.161 -1.138 12.016 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.542 -2.838 12.584 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.734 -1.996 11.081 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.118 -3.696 11.650 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.211 -3.274 10.897 1.00 0.00 C ATOM 125 OH TYR A 9 -4.751 -4.103 9.947 1.00 0.00 O ATOM 0 H TYR A 9 -0.727 -0.084 10.921 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.193 1.096 12.185 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.588 -1.051 14.287 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.986 0.005 14.283 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.572 -0.149 12.159 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.695 -3.169 13.166 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.583 -1.671 10.499 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.717 -4.689 11.510 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.270 -4.957 9.946 1.00 0.00 H new ATOM 135 N GLY A 10 0.172 2.391 13.034 1.00 0.00 N ATOM 136 CA GLY A 10 0.780 3.633 13.567 1.00 0.00 C ATOM 137 C GLY A 10 -0.197 4.810 13.398 1.00 0.00 C ATOM 138 O GLY A 10 -1.375 4.625 13.096 1.00 0.00 O ATOM 0 H GLY A 10 0.526 2.146 12.110 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.028 3.504 14.620 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.712 3.845 13.044 1.00 0.00 H new ATOM 142 N LYS A 11 0.291 6.034 13.586 1.00 0.00 N ATOM 143 CA LYS A 11 -0.501 7.248 13.211 1.00 0.00 C ATOM 144 C LYS A 11 -0.090 7.685 11.782 1.00 0.00 C ATOM 145 O LYS A 11 1.092 7.849 11.464 1.00 0.00 O ATOM 146 CB LYS A 11 -0.285 8.429 14.189 1.00 0.00 C ATOM 147 CG LYS A 11 1.144 8.770 14.686 1.00 0.00 C ATOM 148 CD LYS A 11 1.188 10.024 15.580 1.00 0.00 C ATOM 149 CE LYS A 11 2.616 10.370 16.041 1.00 0.00 C ATOM 150 NZ LYS A 11 2.636 11.584 16.875 1.00 0.00 N ATOM 0 H LYS A 11 1.209 6.231 13.985 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.557 6.983 13.256 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.685 9.323 13.711 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.898 8.237 15.070 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.542 7.921 15.241 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.795 8.921 13.825 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.771 10.870 15.034 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.556 9.866 16.454 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.030 9.534 16.604 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.255 10.515 15.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.613 11.788 17.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.264 12.387 16.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.046 11.436 17.718 1.00 0.00 H new ATOM 163 N CYS A 12 -1.127 7.901 10.969 1.00 0.00 N ATOM 164 CA CYS A 12 -0.992 8.391 9.570 1.00 0.00 C ATOM 165 C CYS A 12 -2.025 9.503 9.274 1.00 0.00 C ATOM 166 O CYS A 12 -2.848 9.898 10.111 1.00 0.00 O ATOM 167 CB CYS A 12 -1.222 7.211 8.578 1.00 0.00 C ATOM 168 SG CYS A 12 -2.952 6.820 8.270 1.00 0.00 S ATOM 0 H CYS A 12 -2.094 7.744 11.252 1.00 0.00 H new ATOM 0 HA CYS A 12 0.012 8.798 9.446 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.743 7.452 7.629 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.726 6.323 8.969 1.00 0.00 H new ATOM 173 N THR A 13 -1.968 9.984 8.022 1.00 0.00 N ATOM 174 CA THR A 13 -3.035 10.872 7.479 1.00 0.00 C ATOM 175 C THR A 13 -3.187 10.546 5.961 1.00 0.00 C ATOM 176 O THR A 13 -2.251 10.173 5.242 1.00 0.00 O ATOM 177 CB THR A 13 -2.729 12.404 7.713 1.00 0.00 C ATOM 178 OG1 THR A 13 -1.393 12.654 8.151 1.00 0.00 O ATOM 179 CG2 THR A 13 -3.638 12.993 8.805 1.00 0.00 C ATOM 0 H THR A 13 -1.212 9.783 7.368 1.00 0.00 H new ATOM 0 HA THR A 13 -3.969 10.682 8.009 1.00 0.00 H new ATOM 0 HB THR A 13 -2.898 12.865 6.740 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.265 13.617 8.276 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.404 14.048 8.943 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.681 12.889 8.505 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.475 12.459 9.741 1.00 0.00 H new ATOM 187 N TRP A 14 -4.440 10.726 5.497 1.00 0.00 N ATOM 188 CA TRP A 14 -4.789 10.709 4.042 1.00 0.00 C ATOM 189 C TRP A 14 -4.538 12.178 3.598 1.00 0.00 C ATOM 190 O TRP A 14 -5.301 13.108 3.878 1.00 0.00 O ATOM 191 CB TRP A 14 -6.244 10.230 3.814 1.00 0.00 C ATOM 192 CG TRP A 14 -6.525 8.725 4.032 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.632 7.683 4.422 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.755 8.101 3.877 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.289 6.448 4.516 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.596 6.722 4.168 1.00 0.00 C ATOM 197 CE3 TRP A 14 -9.032 8.613 3.523 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.708 5.848 4.111 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -10.113 7.733 3.473 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.954 6.372 3.763 1.00 0.00 C ATOM 0 H TRP A 14 -5.241 10.887 6.107 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.197 10.006 3.456 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.896 10.797 4.478 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.529 10.484 2.793 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.580 7.828 4.620 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.890 5.548 4.782 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -9.163 9.661 3.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.595 4.797 4.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -11.090 8.108 3.206 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.811 5.716 3.717 1.00 0.00 H new ATOM 211 N GLY A 15 -3.358 12.329 2.979 1.00 0.00 N ATOM 212 CA GLY A 15 -2.706 13.640 2.739 1.00 0.00 C ATOM 213 C GLY A 15 -1.835 13.804 4.024 1.00 0.00 C ATOM 214 O GLY A 15 -2.139 14.628 4.891 1.00 0.00 O ATOM 0 H GLY A 15 -2.818 11.540 2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.101 13.636 1.833 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.433 14.445 2.633 1.00 0.00 H new ATOM 218 N GLY A 16 -0.802 12.948 4.134 1.00 0.00 N ATOM 219 CA GLY A 16 -0.042 12.735 5.376 1.00 0.00 C ATOM 220 C GLY A 16 1.268 11.963 5.163 1.00 0.00 C ATOM 221 O GLY A 16 1.846 11.926 4.071 1.00 0.00 O ATOM 0 H GLY A 16 -0.470 12.380 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.183 13.702 5.826 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.665 12.191 6.086 1.00 0.00 H new ATOM 225 N THR A 17 1.691 11.302 6.252 1.00 0.00 N ATOM 226 CA THR A 17 2.779 10.282 6.191 1.00 0.00 C ATOM 227 C THR A 17 2.052 8.917 5.929 1.00 0.00 C ATOM 228 O THR A 17 0.920 8.664 6.380 1.00 0.00 O ATOM 229 CB THR A 17 3.637 10.191 7.513 1.00 0.00 C ATOM 230 OG1 THR A 17 3.850 11.489 8.064 1.00 0.00 O ATOM 231 CG2 THR A 17 5.038 9.587 7.254 1.00 0.00 C ATOM 0 H THR A 17 1.306 11.446 7.186 1.00 0.00 H new ATOM 0 HA THR A 17 3.491 10.550 5.411 1.00 0.00 H new ATOM 0 HB THR A 17 3.073 9.554 8.195 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.382 11.413 8.884 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.594 9.543 8.190 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.931 8.581 6.848 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.577 10.211 6.541 1.00 0.00 H new ATOM 239 N LYS A 18 2.774 8.058 5.198 1.00 0.00 N ATOM 240 CA LYS A 18 2.427 6.621 5.010 1.00 0.00 C ATOM 241 C LYS A 18 3.594 5.805 5.636 1.00 0.00 C ATOM 242 O LYS A 18 4.639 6.301 6.089 1.00 0.00 O ATOM 243 CB LYS A 18 2.228 6.240 3.509 1.00 0.00 C ATOM 244 CG LYS A 18 1.450 7.194 2.570 1.00 0.00 C ATOM 245 CD LYS A 18 -0.047 7.317 2.916 1.00 0.00 C ATOM 246 CE LYS A 18 -0.794 8.314 2.015 1.00 0.00 C ATOM 247 NZ LYS A 18 -2.234 8.330 2.325 1.00 0.00 N ATOM 0 H LYS A 18 3.627 8.332 4.710 1.00 0.00 H new ATOM 0 HA LYS A 18 1.474 6.403 5.492 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.218 6.094 3.077 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.723 5.274 3.483 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.906 8.183 2.612 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.549 6.840 1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.516 6.337 2.830 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.149 7.629 3.955 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.378 9.313 2.149 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.647 8.045 0.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.715 9.011 1.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.632 7.381 2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.372 8.609 3.317 1.00 0.00 H new ATOM 260 N CYS A 19 3.381 4.487 5.656 1.00 0.00 N ATOM 261 CA CYS A 19 4.364 3.569 6.294 1.00 0.00 C ATOM 262 C CYS A 19 5.630 3.441 5.402 1.00 0.00 C ATOM 263 O CYS A 19 5.671 3.518 4.170 1.00 0.00 O ATOM 264 CB CYS A 19 3.716 2.213 6.650 1.00 0.00 C ATOM 265 SG CYS A 19 3.086 2.431 8.307 1.00 0.00 S ATOM 0 H CYS A 19 2.564 4.028 5.253 1.00 0.00 H new ATOM 0 HA CYS A 19 4.690 3.992 7.244 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.917 1.961 5.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.444 1.403 6.607 1.00 0.00 H new ATOM 270 N CYS A 20 6.675 3.360 6.240 1.00 0.00 N ATOM 271 CA CYS A 20 8.098 3.549 5.919 1.00 0.00 C ATOM 272 C CYS A 20 8.631 2.728 4.704 1.00 0.00 C ATOM 273 O CYS A 20 9.273 3.314 3.829 1.00 0.00 O ATOM 274 CB CYS A 20 8.913 3.170 7.171 1.00 0.00 C ATOM 275 SG CYS A 20 10.469 4.079 7.105 1.00 0.00 S ATOM 0 H CYS A 20 6.538 3.146 7.228 1.00 0.00 H new ATOM 0 HA CYS A 20 8.210 4.593 5.627 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.361 3.421 8.077 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.098 2.096 7.197 1.00 0.00 H new ATOM 280 N ARG A 21 8.380 1.404 4.670 1.00 0.00 N ATOM 281 CA ARG A 21 8.837 0.499 3.565 1.00 0.00 C ATOM 282 C ARG A 21 7.797 0.328 2.403 1.00 0.00 C ATOM 283 O ARG A 21 7.652 -0.730 1.782 1.00 0.00 O ATOM 284 CB ARG A 21 9.186 -0.850 4.269 1.00 0.00 C ATOM 285 CG ARG A 21 10.097 -1.798 3.456 1.00 0.00 C ATOM 286 CD ARG A 21 10.380 -3.120 4.194 1.00 0.00 C ATOM 287 NE ARG A 21 11.258 -4.008 3.367 1.00 0.00 N ATOM 288 CZ ARG A 21 11.700 -5.183 3.586 1.00 0.00 C ATOM 289 NH1 ARG A 21 11.423 -5.870 4.691 1.00 0.00 N ATOM 290 NH2 ARG A 21 12.469 -5.746 2.672 1.00 0.00 N ATOM 0 H ARG A 21 7.857 0.921 5.400 1.00 0.00 H new ATOM 0 HA ARG A 21 9.697 0.926 3.048 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.672 -0.631 5.219 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.258 -1.373 4.499 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.627 -2.014 2.497 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.040 -1.296 3.242 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.860 -2.913 5.150 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.441 -3.629 4.412 1.00 0.00 H new ATOM 0 HE ARG A 21 11.552 -3.604 2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.831 -5.459 5.412 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.803 -6.808 4.817 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.696 -5.241 1.815 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.836 -6.686 2.823 1.00 0.00 H new ATOM 303 N GLY A 22 7.106 1.428 2.110 1.00 0.00 N ATOM 304 CA GLY A 22 6.102 1.527 1.023 1.00 0.00 C ATOM 305 C GLY A 22 4.803 0.747 1.259 1.00 0.00 C ATOM 306 O GLY A 22 4.449 -0.162 0.504 1.00 0.00 O ATOM 0 H GLY A 22 7.222 2.300 2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.854 2.578 0.874 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.556 1.173 0.098 1.00 0.00 H new ATOM 310 N ARG A 23 4.139 1.142 2.341 1.00 0.00 N ATOM 311 CA ARG A 23 2.982 0.411 2.904 1.00 0.00 C ATOM 312 C ARG A 23 1.803 1.427 3.052 1.00 0.00 C ATOM 313 O ARG A 23 1.930 2.362 3.849 1.00 0.00 O ATOM 314 CB ARG A 23 3.402 -0.214 4.263 1.00 0.00 C ATOM 315 CG ARG A 23 4.246 -1.505 4.257 1.00 0.00 C ATOM 316 CD ARG A 23 3.532 -2.816 3.856 1.00 0.00 C ATOM 317 NE ARG A 23 3.351 -2.974 2.375 1.00 0.00 N ATOM 318 CZ ARG A 23 4.147 -3.362 1.458 1.00 0.00 C ATOM 319 NH1 ARG A 23 5.408 -3.713 1.692 1.00 0.00 N ATOM 320 NH2 ARG A 23 3.699 -3.414 0.217 1.00 0.00 N ATOM 0 H ARG A 23 4.382 1.983 2.864 1.00 0.00 H new ATOM 0 HA ARG A 23 2.655 -0.403 2.257 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.959 0.542 4.816 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.492 -0.417 4.828 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.085 -1.356 3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.664 -1.640 5.255 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.105 -3.662 4.236 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.555 -2.850 4.338 1.00 0.00 H new ATOM 0 HE ARG A 23 2.420 -2.725 2.040 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.779 -3.679 2.641 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.004 -4.017 0.922 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.736 -3.147 0.011 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.316 -3.721 -0.535 1.00 0.00 H new ATOM 333 N PRO A 24 0.648 1.310 2.331 1.00 0.00 N ATOM 334 CA PRO A 24 -0.489 2.265 2.440 1.00 0.00 C ATOM 335 C PRO A 24 -1.121 2.401 3.862 1.00 0.00 C ATOM 336 O PRO A 24 -0.947 1.555 4.748 1.00 0.00 O ATOM 337 CB PRO A 24 -1.499 1.706 1.418 1.00 0.00 C ATOM 338 CG PRO A 24 -0.645 0.987 0.380 1.00 0.00 C ATOM 339 CD PRO A 24 0.482 0.370 1.206 1.00 0.00 C ATOM 0 HA PRO A 24 -0.159 3.286 2.246 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.204 1.023 1.892 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.085 2.505 0.963 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.216 0.225 -0.151 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.260 1.678 -0.370 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.222 -0.629 1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.399 0.276 0.624 1.00 0.00 H new ATOM 347 N CYS A 25 -1.854 3.511 4.033 1.00 0.00 N ATOM 348 CA CYS A 25 -2.542 3.868 5.302 1.00 0.00 C ATOM 349 C CYS A 25 -4.079 3.789 5.055 1.00 0.00 C ATOM 350 O CYS A 25 -4.606 3.958 3.948 1.00 0.00 O ATOM 351 CB CYS A 25 -2.012 5.266 5.751 1.00 0.00 C ATOM 352 SG CYS A 25 -3.261 6.428 6.329 1.00 0.00 S ATOM 0 H CYS A 25 -1.993 4.199 3.293 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.334 3.182 6.123 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.283 5.119 6.548 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.481 5.719 4.913 1.00 0.00 H new ATOM 357 N ARG A 26 -4.775 3.463 6.151 1.00 0.00 N ATOM 358 CA ARG A 26 -6.228 3.175 6.192 1.00 0.00 C ATOM 359 C ARG A 26 -6.689 3.750 7.551 1.00 0.00 C ATOM 360 O ARG A 26 -6.119 3.420 8.603 1.00 0.00 O ATOM 361 CB ARG A 26 -6.480 1.650 6.060 1.00 0.00 C ATOM 362 CG ARG A 26 -7.951 1.190 6.055 1.00 0.00 C ATOM 363 CD ARG A 26 -8.063 -0.339 5.902 1.00 0.00 C ATOM 364 NE ARG A 26 -9.474 -0.782 6.012 1.00 0.00 N ATOM 365 CZ ARG A 26 -9.863 -2.051 6.241 1.00 0.00 C ATOM 366 NH1 ARG A 26 -9.024 -3.074 6.388 1.00 0.00 N ATOM 367 NH2 ARG A 26 -11.157 -2.297 6.328 1.00 0.00 N ATOM 0 H ARG A 26 -4.335 3.388 7.068 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.786 3.622 5.369 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.013 1.306 5.137 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.969 1.148 6.882 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.434 1.500 6.982 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.483 1.679 5.239 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.657 -0.642 4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.463 -0.830 6.668 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.202 -0.075 5.907 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.017 -2.921 6.329 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.388 -4.011 6.560 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.829 -1.537 6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.485 -3.247 6.501 1.00 0.00 H new ATOM 380 N CYS A 27 -7.706 4.634 7.544 1.00 0.00 N ATOM 381 CA CYS A 27 -8.027 5.411 8.764 1.00 0.00 C ATOM 382 C CYS A 27 -8.745 4.552 9.862 1.00 0.00 C ATOM 383 O CYS A 27 -9.157 3.405 9.650 1.00 0.00 O ATOM 384 CB CYS A 27 -8.945 6.597 8.388 1.00 0.00 C ATOM 385 SG CYS A 27 -8.179 7.722 7.221 1.00 0.00 S ATOM 0 H CYS A 27 -8.302 4.826 6.739 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.080 5.757 9.179 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.872 6.213 7.961 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.213 7.144 9.292 1.00 0.00 H new ATOM 390 N SER A 28 -8.894 5.171 11.054 1.00 0.00 N ATOM 391 CA SER A 28 -9.630 4.595 12.215 1.00 0.00 C ATOM 392 C SER A 28 -11.157 4.377 11.922 1.00 0.00 C ATOM 393 O SER A 28 -11.657 4.451 10.793 1.00 0.00 O ATOM 394 CB SER A 28 -9.372 5.579 13.400 1.00 0.00 C ATOM 395 OG SER A 28 -9.516 4.901 14.642 1.00 0.00 O ATOM 0 H SER A 28 -8.505 6.094 11.245 1.00 0.00 H new ATOM 0 HA SER A 28 -9.272 3.593 12.451 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.370 6.000 13.321 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.072 6.413 13.349 1.00 0.00 H new ATOM 0 HG SER A 28 -9.841 5.528 15.321 1.00 0.00 H new ATOM 401 N MET A 29 -11.874 4.053 13.000 1.00 0.00 N ATOM 402 CA MET A 29 -13.298 3.604 12.969 1.00 0.00 C ATOM 403 C MET A 29 -14.302 4.750 12.628 1.00 0.00 C ATOM 404 O MET A 29 -15.254 4.514 11.879 1.00 0.00 O ATOM 405 CB MET A 29 -13.642 3.019 14.368 1.00 0.00 C ATOM 406 CG MET A 29 -12.984 1.670 14.717 1.00 0.00 C ATOM 407 SD MET A 29 -13.455 0.398 13.518 1.00 0.00 S ATOM 408 CE MET A 29 -11.903 0.119 12.638 1.00 0.00 C ATOM 0 H MET A 29 -11.489 4.091 13.944 1.00 0.00 H new ATOM 0 HA MET A 29 -13.399 2.862 12.177 1.00 0.00 H new ATOM 0 HB2 MET A 29 -13.354 3.748 15.125 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.724 2.901 14.434 1.00 0.00 H new ATOM 0 HG2 MET A 29 -11.900 1.781 14.729 1.00 0.00 H new ATOM 0 HG3 MET A 29 -13.284 1.362 15.718 1.00 0.00 H new ATOM 0 HE1 MET A 29 -12.051 -0.642 11.871 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.578 1.048 12.170 1.00 0.00 H new ATOM 0 HE3 MET A 29 -11.142 -0.218 13.341 1.00 0.00 H new ATOM 418 N ILE A 30 -14.082 5.963 13.164 1.00 0.00 N ATOM 419 CA ILE A 30 -14.909 7.168 12.843 1.00 0.00 C ATOM 420 C ILE A 30 -14.588 7.750 11.410 1.00 0.00 C ATOM 421 O ILE A 30 -15.527 8.199 10.746 1.00 0.00 O ATOM 422 CB ILE A 30 -14.676 8.193 14.034 1.00 0.00 C ATOM 423 CG1 ILE A 30 -15.612 9.436 13.906 1.00 0.00 C ATOM 424 CG2 ILE A 30 -13.218 8.740 14.094 1.00 0.00 C ATOM 425 CD1 ILE A 30 -17.114 9.153 14.068 1.00 0.00 C ATOM 0 H ILE A 30 -13.332 6.149 13.830 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.969 6.923 12.776 1.00 0.00 H new ATOM 0 HB ILE A 30 -14.892 7.622 14.937 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -15.316 10.171 14.655 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -15.449 9.892 12.930 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -13.124 9.435 14.929 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -12.524 7.911 14.232 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -12.985 9.257 13.163 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -17.673 10.083 13.961 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -17.436 8.446 13.303 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -17.300 8.729 15.055 1.00 0.00 H new ATOM 437 N GLY A 31 -13.324 7.742 10.945 1.00 0.00 N ATOM 438 CA GLY A 31 -12.913 8.411 9.681 1.00 0.00 C ATOM 439 C GLY A 31 -11.689 9.339 9.829 1.00 0.00 C ATOM 440 O GLY A 31 -10.758 9.271 9.024 1.00 0.00 O ATOM 0 H GLY A 31 -12.556 7.275 11.428 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.689 7.648 8.935 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.753 8.993 9.301 1.00 0.00 H new ATOM 444 N THR A 32 -11.705 10.199 10.862 1.00 0.00 N ATOM 445 CA THR A 32 -10.523 11.009 11.280 1.00 0.00 C ATOM 446 C THR A 32 -9.552 10.128 12.148 1.00 0.00 C ATOM 447 O THR A 32 -9.834 8.969 12.471 1.00 0.00 O ATOM 448 CB THR A 32 -11.016 12.268 12.086 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.835 11.870 13.186 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.848 13.237 11.222 1.00 0.00 C ATOM 0 H THR A 32 -12.532 10.360 11.437 1.00 0.00 H new ATOM 0 HA THR A 32 -9.976 11.349 10.401 1.00 0.00 H new ATOM 0 HB THR A 32 -10.114 12.776 12.427 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.132 12.664 13.677 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.162 14.087 11.828 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.243 13.591 10.387 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.728 12.720 10.839 1.00 0.00 H new ATOM 458 N ASN A 33 -8.384 10.710 12.504 1.00 0.00 N ATOM 459 CA ASN A 33 -7.253 10.082 13.269 1.00 0.00 C ATOM 460 C ASN A 33 -6.750 8.789 12.553 1.00 0.00 C ATOM 461 O ASN A 33 -6.723 7.697 13.123 1.00 0.00 O ATOM 462 CB ASN A 33 -7.696 9.835 14.761 1.00 0.00 C ATOM 463 CG ASN A 33 -8.676 8.739 15.252 1.00 0.00 C ATOM 464 OD1 ASN A 33 -9.896 8.886 15.191 1.00 0.00 O ATOM 465 ND2 ASN A 33 -8.171 7.666 15.842 1.00 0.00 N ATOM 0 H ASN A 33 -8.183 11.679 12.259 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.401 10.761 13.294 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -6.773 9.676 15.319 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -8.117 10.780 15.103 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.793 6.965 16.244 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.160 7.541 15.894 1.00 0.00 H new ATOM 472 N CYS A 34 -6.338 8.941 11.275 1.00 0.00 N ATOM 473 CA CYS A 34 -6.042 7.773 10.398 1.00 0.00 C ATOM 474 C CYS A 34 -4.801 6.961 10.904 1.00 0.00 C ATOM 475 O CYS A 34 -3.977 7.482 11.665 1.00 0.00 O ATOM 476 CB CYS A 34 -5.779 8.250 8.959 1.00 0.00 C ATOM 477 SG CYS A 34 -7.216 9.091 8.294 1.00 0.00 S ATOM 0 H CYS A 34 -6.202 9.847 10.827 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.912 7.117 10.425 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.920 8.921 8.945 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.527 7.397 8.329 1.00 0.00 H new ATOM 482 N GLU A 35 -4.696 5.674 10.499 1.00 0.00 N ATOM 483 CA GLU A 35 -3.556 4.797 10.935 1.00 0.00 C ATOM 484 C GLU A 35 -2.891 4.055 9.721 1.00 0.00 C ATOM 485 O GLU A 35 -3.295 4.177 8.566 1.00 0.00 O ATOM 486 CB GLU A 35 -4.061 3.727 11.954 1.00 0.00 C ATOM 487 CG GLU A 35 -4.899 4.203 13.162 1.00 0.00 C ATOM 488 CD GLU A 35 -5.326 3.048 14.068 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.454 2.557 14.053 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.309 2.628 14.888 1.00 0.00 O ATOM 0 H GLU A 35 -5.367 5.216 9.883 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.812 5.445 11.399 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.656 2.998 11.403 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.189 3.199 12.341 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.319 4.921 13.742 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.785 4.726 12.802 1.00 0.00 H new ATOM 498 N CYS A 36 -1.843 3.264 10.016 1.00 0.00 N ATOM 499 CA CYS A 36 -1.116 2.433 8.998 1.00 0.00 C ATOM 500 C CYS A 36 -1.812 1.041 8.868 1.00 0.00 C ATOM 501 O CYS A 36 -2.568 0.605 9.745 1.00 0.00 O ATOM 502 CB CYS A 36 0.385 2.280 9.419 1.00 0.00 C ATOM 503 SG CYS A 36 1.355 3.373 8.403 1.00 0.00 S ATOM 0 H CYS A 36 -1.466 3.172 10.959 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.148 2.924 8.025 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.512 2.526 10.473 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.714 1.249 9.291 1.00 0.00 H new ATOM 508 N THR A 37 -1.569 0.338 7.743 1.00 0.00 N ATOM 509 CA THR A 37 -2.087 -1.052 7.559 1.00 0.00 C ATOM 510 C THR A 37 -1.025 -1.901 6.752 1.00 0.00 C ATOM 511 O THR A 37 -0.487 -1.411 5.751 1.00 0.00 O ATOM 512 CB THR A 37 -3.479 -1.021 6.849 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.908 -2.352 6.594 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.533 -0.295 5.488 1.00 0.00 C ATOM 0 H THR A 37 -1.028 0.694 6.955 1.00 0.00 H new ATOM 0 HA THR A 37 -2.234 -1.528 8.529 1.00 0.00 H new ATOM 0 HB THR A 37 -4.111 -0.466 7.542 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.782 -2.335 6.150 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.548 -0.339 5.092 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.239 0.746 5.619 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.850 -0.779 4.790 1.00 0.00 H new