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= -1.46! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 0.0913 (180deg=0.0869) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0381 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0662 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 8.503 9.016 8.472 1.00 0.00 N ATOM 47 CA CYS A 4 7.730 7.870 7.930 1.00 0.00 C ATOM 48 C CYS A 4 6.820 7.234 9.040 1.00 0.00 C ATOM 49 O CYS A 4 6.956 7.550 10.230 1.00 0.00 O ATOM 50 CB CYS A 4 8.692 6.836 7.352 1.00 0.00 C ATOM 51 SG CYS A 4 9.834 5.940 8.416 1.00 0.00 S ATOM 0 HA CYS A 4 7.075 8.226 7.135 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.088 6.092 6.833 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.291 7.344 6.596 1.00 0.00 H new ATOM 56 N ILE A 5 5.889 6.313 8.636 1.00 0.00 N ATOM 57 CA ILE A 5 5.078 5.544 9.665 1.00 0.00 C ATOM 58 C ILE A 5 5.678 4.125 9.670 1.00 0.00 C ATOM 59 O ILE A 5 5.301 3.253 8.880 1.00 0.00 O ATOM 60 CB ILE A 5 3.520 5.403 9.395 1.00 0.00 C ATOM 61 CG1 ILE A 5 2.881 6.677 8.809 1.00 0.00 C ATOM 62 CG2 ILE A 5 2.810 5.038 10.733 1.00 0.00 C ATOM 63 CD1 ILE A 5 3.041 7.924 9.638 1.00 0.00 C ATOM 0 H ILE A 5 5.681 6.086 7.664 1.00 0.00 H new ATOM 0 HA ILE A 5 5.142 6.102 10.599 1.00 0.00 H new ATOM 0 HB ILE A 5 3.392 4.619 8.649 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.312 6.859 7.825 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.817 6.494 8.662 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.738 4.938 10.561 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.206 4.095 11.110 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.988 5.825 11.466 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.555 8.760 9.135 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.583 7.773 10.615 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.101 8.143 9.765 1.00 0.00 H new ATOM 75 N ALA A 6 6.624 3.874 10.582 1.00 0.00 N ATOM 76 CA ALA A 6 7.339 2.562 10.607 1.00 0.00 C ATOM 77 C ALA A 6 6.540 1.404 11.321 1.00 0.00 C ATOM 78 O ALA A 6 7.113 0.391 11.730 1.00 0.00 O ATOM 79 CB ALA A 6 8.672 2.825 11.333 1.00 0.00 C ATOM 0 H ALA A 6 6.918 4.534 11.302 1.00 0.00 H new ATOM 0 HA ALA A 6 7.474 2.207 9.585 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.246 1.900 11.385 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.242 3.576 10.786 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.472 3.185 12.342 1.00 0.00 H new ATOM 85 N GLU A 7 5.216 1.580 11.449 1.00 0.00 N ATOM 86 CA GLU A 7 4.316 0.722 12.252 1.00 0.00 C ATOM 87 C GLU A 7 3.238 0.024 11.393 1.00 0.00 C ATOM 88 O GLU A 7 2.953 0.388 10.252 1.00 0.00 O ATOM 89 CB GLU A 7 3.656 1.623 13.339 1.00 0.00 C ATOM 90 CG GLU A 7 4.550 2.097 14.510 1.00 0.00 C ATOM 91 CD GLU A 7 5.155 3.487 14.308 1.00 0.00 C ATOM 92 OE1 GLU A 7 6.335 3.681 14.021 1.00 0.00 O ATOM 93 OE2 GLU A 7 4.226 4.481 14.490 1.00 0.00 O ATOM 0 H GLU A 7 4.723 2.343 10.986 1.00 0.00 H new ATOM 0 HA GLU A 7 4.898 -0.079 12.707 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.252 2.506 12.844 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.810 1.079 13.760 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.960 2.099 15.426 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.357 1.378 14.652 1.00 0.00 H new ATOM 101 N ASP A 8 2.631 -0.993 12.033 1.00 0.00 N ATOM 102 CA ASP A 8 1.396 -1.661 11.549 1.00 0.00 C ATOM 103 C ASP A 8 0.398 -1.224 12.655 1.00 0.00 C ATOM 104 O ASP A 8 0.556 -1.442 13.863 1.00 0.00 O ATOM 105 CB ASP A 8 1.444 -3.200 11.445 1.00 0.00 C ATOM 106 CG ASP A 8 2.682 -3.761 10.719 1.00 0.00 C ATOM 107 OD1 ASP A 8 3.114 -3.315 9.655 1.00 0.00 O ATOM 108 OD2 ASP A 8 3.239 -4.815 11.396 1.00 0.00 O ATOM 0 H ASP A 8 2.982 -1.381 12.908 1.00 0.00 H new ATOM 0 HA ASP A 8 1.163 -1.380 10.522 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.409 -3.619 12.451 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.549 -3.543 10.925 1.00 0.00 H new ATOM 114 N TYR A 9 -0.621 -0.547 12.148 1.00 0.00 N ATOM 115 CA TYR A 9 -1.633 0.252 12.921 1.00 0.00 C ATOM 116 C TYR A 9 -0.915 1.386 13.764 1.00 0.00 C ATOM 117 O TYR A 9 -1.210 1.609 14.942 1.00 0.00 O ATOM 118 CB TYR A 9 -2.507 -0.723 13.783 1.00 0.00 C ATOM 119 CG TYR A 9 -3.320 -1.721 12.921 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.395 -1.271 12.143 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.871 -3.039 12.769 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.987 -2.115 11.207 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.467 -3.882 11.834 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.519 -3.418 11.049 1.00 0.00 C ATOM 125 OH TYR A 9 -5.078 -4.236 10.101 1.00 0.00 O ATOM 0 H TYR A 9 -0.797 -0.521 11.144 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.310 0.774 12.245 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.861 -1.279 14.462 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.192 -0.141 14.400 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.766 -0.265 12.270 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.058 -3.404 13.380 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.809 -1.760 10.603 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.113 -4.896 11.718 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.635 -5.110 10.121 1.00 0.00 H new ATOM 135 N GLY A 10 -0.019 2.148 13.085 1.00 0.00 N ATOM 136 CA GLY A 10 0.597 3.403 13.590 1.00 0.00 C ATOM 137 C GLY A 10 -0.345 4.609 13.566 1.00 0.00 C ATOM 138 O GLY A 10 -1.533 4.469 13.301 1.00 0.00 O ATOM 0 H GLY A 10 0.303 1.901 12.149 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.940 3.242 14.612 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.478 3.631 12.990 1.00 0.00 H new ATOM 142 N LYS A 11 0.190 5.803 13.827 1.00 0.00 N ATOM 143 CA LYS A 11 -0.558 7.074 13.565 1.00 0.00 C ATOM 144 C LYS A 11 -0.071 7.605 12.196 1.00 0.00 C ATOM 145 O LYS A 11 1.131 7.727 11.964 1.00 0.00 O ATOM 146 CB LYS A 11 -0.348 8.156 14.650 1.00 0.00 C ATOM 147 CG LYS A 11 1.060 8.376 15.259 1.00 0.00 C ATOM 148 CD LYS A 11 1.097 9.518 16.298 1.00 0.00 C ATOM 149 CE LYS A 11 2.493 9.814 16.883 1.00 0.00 C ATOM 150 NZ LYS A 11 3.394 10.486 15.925 1.00 0.00 N ATOM 0 H LYS A 11 1.124 5.936 14.214 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.626 6.856 13.575 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.671 9.107 14.227 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.025 7.927 15.473 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.394 7.452 15.731 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.765 8.598 14.458 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.713 10.426 15.833 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.421 9.268 17.116 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.384 10.439 17.769 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.950 8.879 17.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.315 10.658 16.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.525 9.881 15.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.977 11.393 15.634 1.00 0.00 H new ATOM 163 N CYS A 12 -1.019 7.966 11.333 1.00 0.00 N ATOM 164 CA CYS A 12 -0.717 8.490 9.965 1.00 0.00 C ATOM 165 C CYS A 12 -1.791 9.519 9.522 1.00 0.00 C ATOM 166 O CYS A 12 -2.671 9.944 10.280 1.00 0.00 O ATOM 167 CB CYS A 12 -0.647 7.299 8.977 1.00 0.00 C ATOM 168 SG CYS A 12 -2.292 6.732 8.468 1.00 0.00 S ATOM 0 H CYS A 12 -2.016 7.911 11.542 1.00 0.00 H new ATOM 0 HA CYS A 12 0.243 9.006 9.975 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.078 7.594 8.096 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.109 6.474 9.443 1.00 0.00 H new ATOM 173 N THR A 13 -1.659 9.934 8.249 1.00 0.00 N ATOM 174 CA THR A 13 -2.611 10.879 7.603 1.00 0.00 C ATOM 175 C THR A 13 -2.771 10.500 6.101 1.00 0.00 C ATOM 176 O THR A 13 -1.824 10.106 5.412 1.00 0.00 O ATOM 177 CB THR A 13 -2.096 12.371 7.693 1.00 0.00 C ATOM 178 OG1 THR A 13 -0.679 12.446 7.869 1.00 0.00 O ATOM 179 CG2 THR A 13 -2.665 13.150 8.872 1.00 0.00 C ATOM 0 H THR A 13 -0.900 9.632 7.638 1.00 0.00 H new ATOM 0 HA THR A 13 -3.564 10.806 8.127 1.00 0.00 H new ATOM 0 HB THR A 13 -2.425 12.799 6.746 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.405 13.386 7.918 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.265 14.164 8.865 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.751 13.188 8.793 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.386 12.656 9.803 1.00 0.00 H new ATOM 187 N TRP A 14 -4.009 10.704 5.612 1.00 0.00 N ATOM 188 CA TRP A 14 -4.342 10.655 4.154 1.00 0.00 C ATOM 189 C TRP A 14 -4.156 12.117 3.667 1.00 0.00 C ATOM 190 O TRP A 14 -4.836 13.046 4.121 1.00 0.00 O ATOM 191 CB TRP A 14 -5.780 10.161 3.901 1.00 0.00 C ATOM 192 CG TRP A 14 -6.071 8.667 4.110 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.241 7.620 4.616 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.303 8.077 3.860 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.956 6.420 4.695 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.220 6.714 4.221 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.532 8.623 3.399 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.371 5.889 4.155 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.646 7.786 3.320 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.567 6.440 3.696 1.00 0.00 C ATOM 0 H TRP A 14 -4.813 10.908 6.206 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.706 9.950 3.619 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.448 10.726 4.551 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.045 10.414 2.874 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.205 7.738 4.898 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.616 5.519 5.031 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.602 9.663 3.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.322 4.853 4.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.585 8.183 2.963 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.447 5.818 3.630 1.00 0.00 H new ATOM 211 N GLY A 15 -3.156 12.303 2.789 1.00 0.00 N ATOM 212 CA GLY A 15 -2.624 13.657 2.453 1.00 0.00 C ATOM 213 C GLY A 15 -1.706 13.975 3.669 1.00 0.00 C ATOM 214 O GLY A 15 -2.044 14.799 4.525 1.00 0.00 O ATOM 0 H GLY A 15 -2.693 11.541 2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.068 13.652 1.516 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.423 14.391 2.346 1.00 0.00 H new ATOM 218 N GLY A 16 -0.598 13.223 3.743 1.00 0.00 N ATOM 219 CA GLY A 16 0.231 13.133 4.948 1.00 0.00 C ATOM 220 C GLY A 16 1.469 12.256 4.738 1.00 0.00 C ATOM 221 O GLY A 16 2.066 12.176 3.659 1.00 0.00 O ATOM 0 H GLY A 16 -0.253 12.660 2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.544 14.134 5.247 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.364 12.728 5.766 1.00 0.00 H new ATOM 225 N THR A 17 1.798 11.567 5.834 1.00 0.00 N ATOM 226 CA THR A 17 2.806 10.472 5.828 1.00 0.00 C ATOM 227 C THR A 17 2.063 9.117 5.561 1.00 0.00 C ATOM 228 O THR A 17 1.003 8.826 6.142 1.00 0.00 O ATOM 229 CB THR A 17 3.561 10.341 7.195 1.00 0.00 C ATOM 230 OG1 THR A 17 3.760 11.612 7.811 1.00 0.00 O ATOM 231 CG2 THR A 17 4.958 9.724 7.026 1.00 0.00 C ATOM 0 H THR A 17 1.384 11.741 6.750 1.00 0.00 H new ATOM 0 HA THR A 17 3.539 10.704 5.055 1.00 0.00 H new ATOM 0 HB THR A 17 2.928 9.701 7.810 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.232 11.493 8.662 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.444 9.652 7.999 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.866 8.728 6.592 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.556 10.353 6.367 1.00 0.00 H new ATOM 239 N LYS A 18 2.714 8.318 4.697 1.00 0.00 N ATOM 240 CA LYS A 18 2.374 6.884 4.465 1.00 0.00 C ATOM 241 C LYS A 18 3.462 6.048 5.202 1.00 0.00 C ATOM 242 O LYS A 18 4.464 6.519 5.765 1.00 0.00 O ATOM 243 CB LYS A 18 2.332 6.503 2.951 1.00 0.00 C ATOM 244 CG LYS A 18 1.669 7.429 1.903 1.00 0.00 C ATOM 245 CD LYS A 18 0.121 7.425 1.867 1.00 0.00 C ATOM 246 CE LYS A 18 -0.609 8.309 2.897 1.00 0.00 C ATOM 247 NZ LYS A 18 -0.409 9.750 2.655 1.00 0.00 N ATOM 0 H LYS A 18 3.498 8.642 4.131 1.00 0.00 H new ATOM 0 HA LYS A 18 1.372 6.683 4.844 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.364 6.352 2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.833 5.537 2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.004 8.450 2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.035 7.146 0.916 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.195 7.736 0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.218 6.398 2.003 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.675 8.085 2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.256 8.061 3.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.864 10.296 3.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.609 9.961 2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.831 10.010 1.741 1.00 0.00 H new ATOM 260 N CYS A 19 3.225 4.738 5.194 1.00 0.00 N ATOM 261 CA CYS A 19 4.017 3.812 6.043 1.00 0.00 C ATOM 262 C CYS A 19 5.412 3.564 5.374 1.00 0.00 C ATOM 263 O CYS A 19 5.595 3.477 4.154 1.00 0.00 O ATOM 264 CB CYS A 19 3.197 2.535 6.250 1.00 0.00 C ATOM 265 SG CYS A 19 1.772 2.931 7.239 1.00 0.00 S ATOM 0 H CYS A 19 2.508 4.287 4.625 1.00 0.00 H new ATOM 0 HA CYS A 19 4.220 4.232 7.028 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.888 2.124 5.289 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.801 1.773 6.744 1.00 0.00 H new ATOM 270 N CYS A 20 6.378 3.563 6.303 1.00 0.00 N ATOM 271 CA CYS A 20 7.837 3.681 6.077 1.00 0.00 C ATOM 272 C CYS A 20 8.468 2.750 5.001 1.00 0.00 C ATOM 273 O CYS A 20 9.170 3.261 4.124 1.00 0.00 O ATOM 274 CB CYS A 20 8.543 3.383 7.419 1.00 0.00 C ATOM 275 SG CYS A 20 10.153 4.191 7.462 1.00 0.00 S ATOM 0 H CYS A 20 6.155 3.475 7.294 1.00 0.00 H new ATOM 0 HA CYS A 20 7.980 4.692 5.694 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.929 3.734 8.248 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.664 2.307 7.545 1.00 0.00 H new ATOM 280 N ARG A 21 8.271 1.424 5.094 1.00 0.00 N ATOM 281 CA ARG A 21 8.995 0.418 4.245 1.00 0.00 C ATOM 282 C ARG A 21 8.263 0.033 2.917 1.00 0.00 C ATOM 283 O ARG A 21 8.354 -1.089 2.409 1.00 0.00 O ATOM 284 CB ARG A 21 9.238 -0.816 5.173 1.00 0.00 C ATOM 285 CG ARG A 21 8.003 -1.623 5.661 1.00 0.00 C ATOM 286 CD ARG A 21 8.300 -2.786 6.629 1.00 0.00 C ATOM 287 NE ARG A 21 8.794 -2.323 7.969 1.00 0.00 N ATOM 288 CZ ARG A 21 8.177 -1.920 9.009 1.00 0.00 C ATOM 289 NH1 ARG A 21 6.851 -1.824 9.078 1.00 0.00 N ATOM 290 NH2 ARG A 21 8.890 -1.582 10.067 1.00 0.00 N ATOM 0 H ARG A 21 7.613 1.005 5.751 1.00 0.00 H new ATOM 0 HA ARG A 21 9.928 0.848 3.881 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.898 -1.504 4.645 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.778 -0.469 6.054 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.314 -0.935 6.150 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.487 -2.024 4.789 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.395 -3.377 6.766 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.045 -3.443 6.181 1.00 0.00 H new ATOM 0 HE ARG A 21 9.809 -2.333 8.065 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.279 -2.079 8.273 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.407 -1.495 9.936 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.908 -1.647 10.038 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.423 -1.256 10.913 1.00 0.00 H new ATOM 303 N GLY A 22 7.573 1.029 2.368 1.00 0.00 N ATOM 304 CA GLY A 22 6.694 0.886 1.184 1.00 0.00 C ATOM 305 C GLY A 22 5.375 0.165 1.486 1.00 0.00 C ATOM 306 O GLY A 22 5.140 -0.961 1.040 1.00 0.00 O ATOM 0 H GLY A 22 7.602 1.981 2.732 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.475 1.875 0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.229 0.338 0.408 1.00 0.00 H new ATOM 310 N ARG A 23 4.562 0.856 2.284 1.00 0.00 N ATOM 311 CA ARG A 23 3.339 0.278 2.892 1.00 0.00 C ATOM 312 C ARG A 23 2.163 1.322 2.829 1.00 0.00 C ATOM 313 O ARG A 23 2.399 2.529 3.020 1.00 0.00 O ATOM 314 CB ARG A 23 3.632 -0.097 4.372 1.00 0.00 C ATOM 315 CG ARG A 23 4.464 -1.334 4.717 1.00 0.00 C ATOM 316 CD ARG A 23 3.826 -2.679 4.338 1.00 0.00 C ATOM 317 NE ARG A 23 4.651 -3.809 4.869 1.00 0.00 N ATOM 318 CZ ARG A 23 4.377 -5.041 5.045 1.00 0.00 C ATOM 319 NH1 ARG A 23 3.195 -5.572 4.751 1.00 0.00 N ATOM 320 NH2 ARG A 23 5.312 -5.827 5.546 1.00 0.00 N ATOM 0 H ARG A 23 4.722 1.832 2.534 1.00 0.00 H new ATOM 0 HA ARG A 23 3.047 -0.615 2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.128 0.760 4.827 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.669 -0.209 4.870 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.429 -1.254 4.216 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.660 -1.333 5.789 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.815 -2.737 4.741 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.742 -2.758 3.254 1.00 0.00 H new ATOM 0 HE ARG A 23 5.600 -3.547 5.137 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.455 -4.986 4.365 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.028 -6.565 4.912 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.227 -5.444 5.782 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.119 -6.817 5.697 1.00 0.00 H new ATOM 333 N PRO A 24 0.873 0.909 2.630 1.00 0.00 N ATOM 334 CA PRO A 24 -0.292 1.827 2.696 1.00 0.00 C ATOM 335 C PRO A 24 -0.716 2.206 4.153 1.00 0.00 C ATOM 336 O PRO A 24 -0.437 1.498 5.127 1.00 0.00 O ATOM 337 CB PRO A 24 -1.383 1.042 1.942 1.00 0.00 C ATOM 338 CG PRO A 24 -1.031 -0.435 2.122 1.00 0.00 C ATOM 339 CD PRO A 24 0.492 -0.468 2.248 1.00 0.00 C ATOM 0 HA PRO A 24 -0.078 2.802 2.258 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.372 1.261 2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.402 1.314 0.887 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.509 -0.849 3.010 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.369 -1.028 1.272 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.810 -1.189 3.001 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.960 -0.761 1.308 1.00 0.00 H new ATOM 347 N CYS A 25 -1.427 3.340 4.244 1.00 0.00 N ATOM 348 CA CYS A 25 -2.082 3.825 5.493 1.00 0.00 C ATOM 349 C CYS A 25 -3.612 3.846 5.194 1.00 0.00 C ATOM 350 O CYS A 25 -4.071 4.217 4.107 1.00 0.00 O ATOM 351 CB CYS A 25 -1.431 5.191 5.894 1.00 0.00 C ATOM 352 SG CYS A 25 -2.545 6.477 6.486 1.00 0.00 S ATOM 0 H CYS A 25 -1.572 3.962 3.449 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.939 3.190 6.368 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.690 5.000 6.670 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.894 5.579 5.029 1.00 0.00 H new ATOM 357 N ARG A 26 -4.389 3.393 6.195 1.00 0.00 N ATOM 358 CA ARG A 26 -5.871 3.283 6.144 1.00 0.00 C ATOM 359 C ARG A 26 -6.350 3.823 7.508 1.00 0.00 C ATOM 360 O ARG A 26 -5.817 3.463 8.569 1.00 0.00 O ATOM 361 CB ARG A 26 -6.355 1.822 5.924 1.00 0.00 C ATOM 362 CG ARG A 26 -6.440 1.349 4.451 1.00 0.00 C ATOM 363 CD ARG A 26 -7.578 2.012 3.649 1.00 0.00 C ATOM 364 NE ARG A 26 -7.709 1.468 2.278 1.00 0.00 N ATOM 365 CZ ARG A 26 -8.674 1.830 1.409 1.00 0.00 C ATOM 366 NH1 ARG A 26 -9.643 2.701 1.692 1.00 0.00 N ATOM 367 NH2 ARG A 26 -8.660 1.295 0.203 1.00 0.00 N ATOM 0 H ARG A 26 -4.001 3.084 7.086 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.278 3.842 5.302 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.683 1.153 6.461 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.341 1.715 6.377 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.491 1.557 3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.578 0.268 4.434 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.519 1.873 4.181 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.399 3.086 3.593 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.026 0.775 1.972 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.684 3.137 2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.343 2.931 0.987 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.932 0.627 -0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.377 1.550 -0.476 1.00 0.00 H new ATOM 380 N CYS A 27 -7.353 4.721 7.483 1.00 0.00 N ATOM 381 CA CYS A 27 -7.704 5.483 8.699 1.00 0.00 C ATOM 382 C CYS A 27 -8.471 4.633 9.762 1.00 0.00 C ATOM 383 O CYS A 27 -9.016 3.554 9.501 1.00 0.00 O ATOM 384 CB CYS A 27 -8.597 6.686 8.314 1.00 0.00 C ATOM 385 SG CYS A 27 -7.820 7.771 7.119 1.00 0.00 S ATOM 0 H CYS A 27 -7.920 4.934 6.662 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.762 5.803 9.143 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.538 6.318 7.906 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.839 7.255 9.212 1.00 0.00 H new ATOM 390 N SER A 28 -8.524 5.211 10.978 1.00 0.00 N ATOM 391 CA SER A 28 -9.363 4.729 12.104 1.00 0.00 C ATOM 392 C SER A 28 -10.900 4.858 11.812 1.00 0.00 C ATOM 393 O SER A 28 -11.364 5.084 10.688 1.00 0.00 O ATOM 394 CB SER A 28 -8.882 5.571 13.329 1.00 0.00 C ATOM 395 OG SER A 28 -9.175 4.896 14.547 1.00 0.00 O ATOM 0 H SER A 28 -7.978 6.040 11.214 1.00 0.00 H new ATOM 0 HA SER A 28 -9.243 3.661 12.285 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.809 5.750 13.255 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.369 6.546 13.321 1.00 0.00 H new ATOM 0 HG SER A 28 -8.865 5.437 15.303 1.00 0.00 H new ATOM 401 N MET A 29 -11.673 4.684 12.885 1.00 0.00 N ATOM 402 CA MET A 29 -13.161 4.832 12.898 1.00 0.00 C ATOM 403 C MET A 29 -13.671 6.272 12.542 1.00 0.00 C ATOM 404 O MET A 29 -14.729 6.398 11.919 1.00 0.00 O ATOM 405 CB MET A 29 -13.650 4.465 14.329 1.00 0.00 C ATOM 406 CG MET A 29 -13.714 2.960 14.650 1.00 0.00 C ATOM 407 SD MET A 29 -12.055 2.257 14.795 1.00 0.00 S ATOM 408 CE MET A 29 -12.447 0.524 15.108 1.00 0.00 C ATOM 0 H MET A 29 -11.291 4.431 13.796 1.00 0.00 H new ATOM 0 HA MET A 29 -13.562 4.174 12.127 1.00 0.00 H new ATOM 0 HB2 MET A 29 -12.990 4.944 15.052 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.643 4.891 14.474 1.00 0.00 H new ATOM 0 HG2 MET A 29 -14.261 2.806 15.580 1.00 0.00 H new ATOM 0 HG3 MET A 29 -14.266 2.441 13.866 1.00 0.00 H new ATOM 0 HE1 MET A 29 -11.523 -0.043 15.221 1.00 0.00 H new ATOM 0 HE2 MET A 29 -13.036 0.443 16.021 1.00 0.00 H new ATOM 0 HE3 MET A 29 -13.019 0.123 14.271 1.00 0.00 H new ATOM 418 N ILE A 30 -12.935 7.328 12.937 1.00 0.00 N ATOM 419 CA ILE A 30 -13.301 8.754 12.666 1.00 0.00 C ATOM 420 C ILE A 30 -13.029 9.103 11.155 1.00 0.00 C ATOM 421 O ILE A 30 -13.914 9.662 10.501 1.00 0.00 O ATOM 422 CB ILE A 30 -12.475 9.692 13.641 1.00 0.00 C ATOM 423 CG1 ILE A 30 -12.765 9.384 15.150 1.00 0.00 C ATOM 424 CG2 ILE A 30 -12.840 11.183 13.389 1.00 0.00 C ATOM 425 CD1 ILE A 30 -11.780 10.015 16.149 1.00 0.00 C ATOM 0 H ILE A 30 -12.063 7.228 13.457 1.00 0.00 H new ATOM 0 HA ILE A 30 -14.364 8.912 12.851 1.00 0.00 H new ATOM 0 HB ILE A 30 -11.422 9.501 13.433 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -13.771 9.730 15.388 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -12.758 8.303 15.291 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -12.266 11.817 14.065 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -12.605 11.446 12.358 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -13.905 11.332 13.568 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -12.067 9.742 17.165 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -10.773 9.651 15.947 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -11.801 11.100 16.045 1.00 0.00 H new ATOM 437 N GLY A 31 -11.819 8.820 10.640 1.00 0.00 N ATOM 438 CA GLY A 31 -11.366 9.294 9.304 1.00 0.00 C ATOM 439 C GLY A 31 -10.682 10.685 9.280 1.00 0.00 C ATOM 440 O GLY A 31 -10.994 11.515 8.422 1.00 0.00 O ATOM 0 H GLY A 31 -11.123 8.258 11.131 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.671 8.561 8.895 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.228 9.322 8.637 1.00 0.00 H new ATOM 444 N THR A 32 -9.767 10.921 10.233 1.00 0.00 N ATOM 445 CA THR A 32 -9.117 12.256 10.509 1.00 0.00 C ATOM 446 C THR A 32 -7.758 12.146 11.291 1.00 0.00 C ATOM 447 O THR A 32 -6.815 12.919 11.101 1.00 0.00 O ATOM 448 CB THR A 32 -10.116 13.140 11.341 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.375 13.266 10.685 1.00 0.00 O ATOM 450 CG2 THR A 32 -9.635 14.591 11.555 1.00 0.00 C ATOM 0 H THR A 32 -9.436 10.187 10.859 1.00 0.00 H new ATOM 0 HA THR A 32 -8.887 12.704 9.543 1.00 0.00 H new ATOM 0 HB THR A 32 -10.187 12.617 12.295 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.973 13.820 11.229 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.377 15.138 12.137 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.686 14.584 12.091 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.502 15.077 10.588 1.00 0.00 H new ATOM 458 N ASN A 33 -7.752 11.156 12.158 1.00 0.00 N ATOM 459 CA ASN A 33 -6.585 10.634 12.907 1.00 0.00 C ATOM 460 C ASN A 33 -6.270 9.195 12.389 1.00 0.00 C ATOM 461 O ASN A 33 -6.275 8.208 13.133 1.00 0.00 O ATOM 462 CB ASN A 33 -6.919 10.653 14.430 1.00 0.00 C ATOM 463 CG ASN A 33 -7.022 12.054 15.071 1.00 0.00 C ATOM 464 OD1 ASN A 33 -8.097 12.653 15.122 1.00 0.00 O ATOM 465 ND2 ASN A 33 -5.920 12.601 15.563 1.00 0.00 N ATOM 0 H ASN A 33 -8.607 10.649 12.387 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.699 11.251 12.753 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.864 10.132 14.583 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.153 10.086 14.959 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.957 13.527 15.989 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.035 12.096 15.516 1.00 0.00 H new ATOM 472 N CYS A 34 -5.982 9.120 11.073 1.00 0.00 N ATOM 473 CA CYS A 34 -5.746 7.853 10.321 1.00 0.00 C ATOM 474 C CYS A 34 -4.588 6.982 10.915 1.00 0.00 C ATOM 475 O CYS A 34 -3.838 7.438 11.783 1.00 0.00 O ATOM 476 CB CYS A 34 -5.402 8.230 8.863 1.00 0.00 C ATOM 477 SG CYS A 34 -6.773 9.125 8.127 1.00 0.00 S ATOM 0 H CYS A 34 -5.904 9.950 10.485 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.651 7.249 10.389 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.501 8.843 8.839 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.191 7.330 8.285 1.00 0.00 H new ATOM 482 N GLU A 35 -4.479 5.706 10.472 1.00 0.00 N ATOM 483 CA GLU A 35 -3.424 4.775 10.993 1.00 0.00 C ATOM 484 C GLU A 35 -2.666 4.039 9.838 1.00 0.00 C ATOM 485 O GLU A 35 -2.974 4.183 8.654 1.00 0.00 O ATOM 486 CB GLU A 35 -4.062 3.684 11.913 1.00 0.00 C ATOM 487 CG GLU A 35 -5.007 4.137 13.046 1.00 0.00 C ATOM 488 CD GLU A 35 -5.602 2.960 13.820 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.753 2.555 13.656 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.707 2.414 14.706 1.00 0.00 O ATOM 0 H GLU A 35 -5.092 5.295 9.768 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.719 5.391 11.551 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.616 2.995 11.275 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.250 3.116 12.366 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.460 4.781 13.735 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.815 4.735 12.624 1.00 0.00 H new ATOM 498 N CYS A 36 -1.659 3.224 10.209 1.00 0.00 N ATOM 499 CA CYS A 36 -0.955 2.329 9.238 1.00 0.00 C ATOM 500 C CYS A 36 -1.815 1.032 9.035 1.00 0.00 C ATOM 501 O CYS A 36 -2.683 0.676 9.842 1.00 0.00 O ATOM 502 CB CYS A 36 0.479 1.894 9.713 1.00 0.00 C ATOM 503 SG CYS A 36 1.255 1.299 8.220 1.00 0.00 S ATOM 0 H CYS A 36 -1.309 3.159 11.165 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.836 2.896 8.315 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.029 2.730 10.145 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.430 1.117 10.476 1.00 0.00 H new ATOM 508 N THR A 37 -1.547 0.305 7.938 1.00 0.00 N ATOM 509 CA THR A 37 -2.103 -1.061 7.733 1.00 0.00 C ATOM 510 C THR A 37 -1.015 -1.927 6.992 1.00 0.00 C ATOM 511 O THR A 37 -0.353 -1.420 6.076 1.00 0.00 O ATOM 512 CB THR A 37 -3.444 -0.998 6.942 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.953 -2.316 6.785 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.362 -0.399 5.523 1.00 0.00 C ATOM 0 H THR A 37 -0.952 0.631 7.176 1.00 0.00 H new ATOM 0 HA THR A 37 -2.335 -1.526 8.691 1.00 0.00 H new ATOM 0 HB THR A 37 -4.076 -0.339 7.537 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.798 -2.284 6.289 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.352 -0.405 5.068 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.996 0.626 5.581 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.680 -0.994 4.916 1.00 0.00 H new