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= 0.564 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 113:sc= 0.983 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 9.493 8.693 8.331 1.00 0.00 N ATOM 47 CA CYS A 4 8.511 7.700 7.834 1.00 0.00 C ATOM 48 C CYS A 4 7.618 7.183 9.016 1.00 0.00 C ATOM 49 O CYS A 4 7.803 7.560 10.181 1.00 0.00 O ATOM 50 CB CYS A 4 9.249 6.556 7.143 1.00 0.00 C ATOM 51 SG CYS A 4 10.405 5.532 8.070 1.00 0.00 S ATOM 0 HA CYS A 4 7.850 8.169 7.105 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.494 5.892 6.723 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.798 6.985 6.305 1.00 0.00 H new ATOM 56 N ILE A 5 6.623 6.311 8.694 1.00 0.00 N ATOM 57 CA ILE A 5 5.790 5.645 9.767 1.00 0.00 C ATOM 58 C ILE A 5 6.211 4.162 9.709 1.00 0.00 C ATOM 59 O ILE A 5 5.707 3.382 8.906 1.00 0.00 O ATOM 60 CB ILE A 5 4.230 5.816 9.560 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.874 7.302 9.423 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.440 5.165 10.743 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.436 7.582 9.060 1.00 0.00 C ATOM 0 H ILE A 5 6.374 6.051 7.739 1.00 0.00 H new ATOM 0 HA ILE A 5 5.970 6.103 10.740 1.00 0.00 H new ATOM 0 HB ILE A 5 3.944 5.304 8.641 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.099 7.803 10.365 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.518 7.746 8.664 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.370 5.294 10.581 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.674 4.102 10.795 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.725 5.645 11.679 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.282 8.659 8.986 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.205 7.116 8.102 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.780 7.174 9.829 1.00 0.00 H new ATOM 75 N ALA A 6 7.136 3.717 10.565 1.00 0.00 N ATOM 76 CA ALA A 6 7.632 2.304 10.486 1.00 0.00 C ATOM 77 C ALA A 6 6.640 1.229 11.096 1.00 0.00 C ATOM 78 O ALA A 6 7.028 0.094 11.391 1.00 0.00 O ATOM 79 CB ALA A 6 8.975 2.284 11.239 1.00 0.00 C ATOM 0 H ALA A 6 7.557 4.279 11.305 1.00 0.00 H new ATOM 0 HA ALA A 6 7.728 2.020 9.438 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.390 1.276 11.217 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.671 2.973 10.760 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.817 2.589 12.274 1.00 0.00 H new ATOM 85 N GLU A 7 5.364 1.616 11.257 1.00 0.00 N ATOM 86 CA GLU A 7 4.313 0.861 11.979 1.00 0.00 C ATOM 87 C GLU A 7 3.232 0.301 11.038 1.00 0.00 C ATOM 88 O GLU A 7 2.932 0.845 9.978 1.00 0.00 O ATOM 89 CB GLU A 7 3.715 1.820 13.043 1.00 0.00 C ATOM 90 CG GLU A 7 4.641 2.333 14.172 1.00 0.00 C ATOM 91 CD GLU A 7 5.175 1.236 15.098 1.00 0.00 C ATOM 92 OE1 GLU A 7 4.558 0.815 16.076 1.00 0.00 O ATOM 93 OE2 GLU A 7 6.409 0.782 14.707 1.00 0.00 O ATOM 0 H GLU A 7 5.018 2.496 10.875 1.00 0.00 H new ATOM 0 HA GLU A 7 4.749 -0.018 12.455 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.316 2.689 12.520 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.871 1.313 13.510 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.486 2.856 13.723 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.095 3.063 14.770 1.00 0.00 H new ATOM 101 N ASP A 8 2.658 -0.828 11.494 1.00 0.00 N ATOM 102 CA ASP A 8 1.429 -1.452 10.885 1.00 0.00 C ATOM 103 C ASP A 8 0.036 -1.143 11.452 1.00 0.00 C ATOM 104 O ASP A 8 -0.999 -1.528 10.917 1.00 0.00 O ATOM 105 CB ASP A 8 1.660 -2.974 10.973 1.00 0.00 C ATOM 106 CG ASP A 8 1.656 -3.647 12.370 1.00 0.00 C ATOM 107 OD1 ASP A 8 2.062 -3.115 13.403 1.00 0.00 O ATOM 108 OD2 ASP A 8 1.150 -4.920 12.314 1.00 0.00 O ATOM 0 H ASP A 8 3.020 -1.347 12.294 1.00 0.00 H new ATOM 0 HA ASP A 8 1.359 -1.008 9.892 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.894 -3.460 10.369 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.620 -3.191 10.504 1.00 0.00 H new ATOM 114 N TYR A 9 0.132 -0.428 12.515 1.00 0.00 N ATOM 115 CA TYR A 9 -0.976 0.274 13.209 1.00 0.00 C ATOM 116 C TYR A 9 -0.419 1.601 13.840 1.00 0.00 C ATOM 117 O TYR A 9 -0.763 1.968 14.968 1.00 0.00 O ATOM 118 CB TYR A 9 -1.607 -0.713 14.250 1.00 0.00 C ATOM 119 CG TYR A 9 -2.260 -1.983 13.639 1.00 0.00 C ATOM 120 CD1 TYR A 9 -3.372 -1.864 12.792 1.00 0.00 C ATOM 121 CD2 TYR A 9 -1.614 -3.224 13.738 1.00 0.00 C ATOM 122 CE1 TYR A 9 -3.854 -2.971 12.100 1.00 0.00 C ATOM 123 CE2 TYR A 9 -2.103 -4.331 13.049 1.00 0.00 C ATOM 124 CZ TYR A 9 -3.224 -4.205 12.234 1.00 0.00 C ATOM 125 OH TYR A 9 -3.666 -5.284 11.513 1.00 0.00 O ATOM 0 H TYR A 9 1.028 -0.286 12.981 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.773 0.569 12.526 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -0.832 -1.023 14.951 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.361 -0.176 14.826 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.858 -0.906 12.676 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -0.731 -3.322 14.353 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -4.717 -2.873 11.459 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.612 -5.288 13.147 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.115 -6.066 11.724 1.00 0.00 H new ATOM 135 N GLY A 10 0.384 2.359 13.051 1.00 0.00 N ATOM 136 CA GLY A 10 0.813 3.743 13.391 1.00 0.00 C ATOM 137 C GLY A 10 -0.284 4.785 13.175 1.00 0.00 C ATOM 138 O GLY A 10 -1.352 4.479 12.655 1.00 0.00 O ATOM 0 H GLY A 10 0.754 2.029 12.160 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.132 3.772 14.433 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.680 4.007 12.785 1.00 0.00 H new ATOM 142 N LYS A 11 -0.010 6.027 13.572 1.00 0.00 N ATOM 143 CA LYS A 11 -0.898 7.171 13.199 1.00 0.00 C ATOM 144 C LYS A 11 -0.310 7.795 11.900 1.00 0.00 C ATOM 145 O LYS A 11 0.879 8.120 11.815 1.00 0.00 O ATOM 146 CB LYS A 11 -0.977 8.278 14.276 1.00 0.00 C ATOM 147 CG LYS A 11 -1.220 7.894 15.757 1.00 0.00 C ATOM 148 CD LYS A 11 -2.647 7.438 16.137 1.00 0.00 C ATOM 149 CE LYS A 11 -2.990 5.973 15.801 1.00 0.00 C ATOM 150 NZ LYS A 11 -4.314 5.600 16.328 1.00 0.00 N ATOM 0 H LYS A 11 0.798 6.283 14.140 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.910 6.784 13.077 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.044 8.840 14.234 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.774 8.962 13.982 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.528 7.094 16.018 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.962 8.753 16.377 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.784 7.588 17.208 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.363 8.085 15.630 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.973 5.832 14.720 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.230 5.314 16.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.517 4.609 16.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.320 5.713 17.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.040 6.215 15.908 1.00 0.00 H new ATOM 163 N CYS A 12 -1.194 7.957 10.922 1.00 0.00 N ATOM 164 CA CYS A 12 -0.871 8.494 9.571 1.00 0.00 C ATOM 165 C CYS A 12 -1.981 9.461 9.082 1.00 0.00 C ATOM 166 O CYS A 12 -3.018 9.662 9.728 1.00 0.00 O ATOM 167 CB CYS A 12 -0.745 7.318 8.572 1.00 0.00 C ATOM 168 SG CYS A 12 -2.220 6.346 8.406 1.00 0.00 S ATOM 0 H CYS A 12 -2.180 7.719 11.031 1.00 0.00 H new ATOM 0 HA CYS A 12 0.069 9.043 9.630 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.472 7.714 7.594 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.070 6.669 8.892 1.00 0.00 H new ATOM 173 N THR A 13 -1.749 10.059 7.898 1.00 0.00 N ATOM 174 CA THR A 13 -2.826 10.828 7.192 1.00 0.00 C ATOM 175 C THR A 13 -2.583 10.645 5.659 1.00 0.00 C ATOM 176 O THR A 13 -1.468 10.452 5.154 1.00 0.00 O ATOM 177 CB THR A 13 -2.886 12.372 7.606 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.550 13.243 6.530 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.935 12.849 8.730 1.00 0.00 C ATOM 0 H THR A 13 -0.854 10.035 7.409 1.00 0.00 H new ATOM 0 HA THR A 13 -3.800 10.437 7.485 1.00 0.00 H new ATOM 0 HB THR A 13 -3.922 12.425 7.942 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.603 14.173 6.833 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.084 13.914 8.905 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.148 12.298 9.646 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.902 12.671 8.432 1.00 0.00 H new ATOM 187 N TRP A 14 -3.705 10.799 4.932 1.00 0.00 N ATOM 188 CA TRP A 14 -3.708 10.896 3.441 1.00 0.00 C ATOM 189 C TRP A 14 -3.354 12.373 3.086 1.00 0.00 C ATOM 190 O TRP A 14 -4.165 13.291 3.252 1.00 0.00 O ATOM 191 CB TRP A 14 -5.094 10.499 2.859 1.00 0.00 C ATOM 192 CG TRP A 14 -5.534 9.035 3.058 1.00 0.00 C ATOM 193 CD1 TRP A 14 -4.754 7.877 2.829 1.00 0.00 C ATOM 194 CD2 TRP A 14 -6.769 8.565 3.477 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.467 6.698 3.111 1.00 0.00 N ATOM 196 CE2 TRP A 14 -6.717 7.147 3.506 1.00 0.00 C ATOM 197 CE3 TRP A 14 -7.958 9.245 3.853 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -7.848 6.401 3.918 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.060 8.489 4.252 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.004 7.091 4.290 1.00 0.00 C ATOM 0 H TRP A 14 -4.634 10.861 5.348 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.982 10.209 3.007 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.849 11.145 3.307 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.087 10.710 1.790 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.732 7.896 2.479 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.140 5.735 3.041 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.008 10.324 3.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.817 5.322 3.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -9.973 8.991 4.537 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.872 6.535 4.613 1.00 0.00 H new ATOM 211 N GLY A 15 -2.105 12.564 2.635 1.00 0.00 N ATOM 212 CA GLY A 15 -1.487 13.910 2.492 1.00 0.00 C ATOM 213 C GLY A 15 -0.210 14.015 3.373 1.00 0.00 C ATOM 214 O GLY A 15 0.848 14.436 2.899 1.00 0.00 O ATOM 0 H GLY A 15 -1.489 11.799 2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.232 14.091 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.202 14.679 2.784 1.00 0.00 H new ATOM 218 N GLY A 16 -0.336 13.603 4.651 1.00 0.00 N ATOM 219 CA GLY A 16 0.782 13.396 5.593 1.00 0.00 C ATOM 220 C GLY A 16 1.703 12.214 5.235 1.00 0.00 C ATOM 221 O GLY A 16 1.760 11.733 4.096 1.00 0.00 O ATOM 0 H GLY A 16 -1.244 13.399 5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.379 14.307 5.635 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.375 13.235 6.591 1.00 0.00 H new ATOM 225 N THR A 17 2.419 11.747 6.263 1.00 0.00 N ATOM 226 CA THR A 17 3.342 10.579 6.124 1.00 0.00 C ATOM 227 C THR A 17 2.472 9.277 5.980 1.00 0.00 C ATOM 228 O THR A 17 1.385 9.125 6.562 1.00 0.00 O ATOM 229 CB THR A 17 4.308 10.441 7.369 1.00 0.00 C ATOM 230 OG1 THR A 17 4.688 11.722 7.869 1.00 0.00 O ATOM 231 CG2 THR A 17 5.626 9.719 7.011 1.00 0.00 C ATOM 0 H THR A 17 2.389 12.146 7.201 1.00 0.00 H new ATOM 0 HA THR A 17 3.967 10.729 5.244 1.00 0.00 H new ATOM 0 HB THR A 17 3.746 9.869 8.107 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.283 11.609 8.639 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.255 9.649 7.898 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.404 8.717 6.644 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.150 10.281 6.238 1.00 0.00 H new ATOM 239 N LYS A 18 3.030 8.359 5.181 1.00 0.00 N ATOM 240 CA LYS A 18 2.553 6.953 5.050 1.00 0.00 C ATOM 241 C LYS A 18 3.699 6.063 5.599 1.00 0.00 C ATOM 242 O LYS A 18 4.771 6.499 6.060 1.00 0.00 O ATOM 243 CB LYS A 18 2.179 6.593 3.579 1.00 0.00 C ATOM 244 CG LYS A 18 1.366 7.630 2.766 1.00 0.00 C ATOM 245 CD LYS A 18 0.855 7.095 1.411 1.00 0.00 C ATOM 246 CE LYS A 18 0.117 8.138 0.547 1.00 0.00 C ATOM 247 NZ LYS A 18 -1.183 8.558 1.107 1.00 0.00 N ATOM 0 H LYS A 18 3.838 8.563 4.593 1.00 0.00 H new ATOM 0 HA LYS A 18 1.633 6.797 5.613 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.104 6.394 3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.612 5.662 3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.514 7.958 3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.988 8.508 2.589 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.702 6.708 0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.185 6.256 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.753 9.015 0.430 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.043 7.725 -0.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.623 9.258 0.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.807 7.731 1.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.036 8.981 2.046 1.00 0.00 H new ATOM 260 N CYS A 19 3.430 4.754 5.595 1.00 0.00 N ATOM 261 CA CYS A 19 4.342 3.827 6.313 1.00 0.00 C ATOM 262 C CYS A 19 5.573 3.503 5.413 1.00 0.00 C ATOM 263 O CYS A 19 5.582 3.427 4.181 1.00 0.00 O ATOM 264 CB CYS A 19 3.552 2.607 6.814 1.00 0.00 C ATOM 265 SG CYS A 19 2.866 3.121 8.394 1.00 0.00 S ATOM 0 H CYS A 19 2.633 4.318 5.131 1.00 0.00 H new ATOM 0 HA CYS A 19 4.755 4.288 7.210 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.765 2.330 6.112 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.198 1.737 6.928 1.00 0.00 H new ATOM 270 N CYS A 20 6.638 3.451 6.229 1.00 0.00 N ATOM 271 CA CYS A 20 8.068 3.498 5.879 1.00 0.00 C ATOM 272 C CYS A 20 8.519 2.604 4.687 1.00 0.00 C ATOM 273 O CYS A 20 9.140 3.130 3.760 1.00 0.00 O ATOM 274 CB CYS A 20 8.860 3.079 7.141 1.00 0.00 C ATOM 275 SG CYS A 20 10.515 3.789 7.060 1.00 0.00 S ATOM 0 H CYS A 20 6.510 3.368 7.238 1.00 0.00 H new ATOM 0 HA CYS A 20 8.265 4.517 5.545 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.347 3.423 8.039 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.919 1.992 7.204 1.00 0.00 H new ATOM 280 N ARG A 21 8.242 1.288 4.727 1.00 0.00 N ATOM 281 CA ARG A 21 8.692 0.318 3.674 1.00 0.00 C ATOM 282 C ARG A 21 7.660 0.088 2.522 1.00 0.00 C ATOM 283 O ARG A 21 7.548 -0.995 1.938 1.00 0.00 O ATOM 284 CB ARG A 21 9.025 -1.013 4.419 1.00 0.00 C ATOM 285 CG ARG A 21 10.223 -1.002 5.407 1.00 0.00 C ATOM 286 CD ARG A 21 11.609 -0.644 4.822 1.00 0.00 C ATOM 287 NE ARG A 21 12.116 -1.690 3.870 1.00 0.00 N ATOM 288 CZ ARG A 21 12.225 -1.705 2.599 1.00 0.00 C ATOM 289 NH1 ARG A 21 11.867 -0.685 1.826 1.00 0.00 N ATOM 290 NH2 ARG A 21 12.716 -2.787 2.024 1.00 0.00 N ATOM 0 H ARG A 21 7.705 0.855 5.478 1.00 0.00 H new ATOM 0 HA ARG A 21 9.561 0.729 3.160 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.137 -1.321 4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.215 -1.780 3.668 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.998 -0.294 6.205 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.293 -1.988 5.866 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.546 0.314 4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.323 -0.521 5.636 1.00 0.00 H new ATOM 0 HE ARG A 21 12.432 -2.547 4.324 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.484 0.162 2.245 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.976 -0.750 0.814 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.997 -3.585 2.594 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.814 -2.826 1.009 1.00 0.00 H new ATOM 303 N GLY A 22 6.957 1.166 2.184 1.00 0.00 N ATOM 304 CA GLY A 22 5.909 1.193 1.137 1.00 0.00 C ATOM 305 C GLY A 22 4.604 0.484 1.521 1.00 0.00 C ATOM 306 O GLY A 22 4.212 -0.521 0.922 1.00 0.00 O ATOM 0 H GLY A 22 7.094 2.071 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.685 2.231 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.305 0.731 0.233 1.00 0.00 H new ATOM 310 N ARG A 23 3.978 1.055 2.546 1.00 0.00 N ATOM 311 CA ARG A 23 2.827 0.450 3.248 1.00 0.00 C ATOM 312 C ARG A 23 1.628 1.462 3.193 1.00 0.00 C ATOM 313 O ARG A 23 1.789 2.598 3.678 1.00 0.00 O ATOM 314 CB ARG A 23 3.247 0.152 4.706 1.00 0.00 C ATOM 315 CG ARG A 23 2.148 -0.342 5.680 1.00 0.00 C ATOM 316 CD ARG A 23 2.612 -0.902 7.038 1.00 0.00 C ATOM 317 NE ARG A 23 3.276 -2.238 6.902 1.00 0.00 N ATOM 318 CZ ARG A 23 4.169 -2.807 7.612 1.00 0.00 C ATOM 319 NH1 ARG A 23 4.716 -2.243 8.685 1.00 0.00 N ATOM 320 NH2 ARG A 23 4.570 -4.015 7.264 1.00 0.00 N ATOM 0 H ARG A 23 4.251 1.962 2.925 1.00 0.00 H new ATOM 0 HA ARG A 23 2.516 -0.483 2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.037 -0.599 4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.683 1.060 5.123 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.468 0.488 5.871 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.571 -1.116 5.174 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.305 -0.199 7.501 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.754 -0.991 7.705 1.00 0.00 H new ATOM 0 HE ARG A 23 2.959 -2.787 6.103 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.424 -1.310 8.975 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.427 -2.744 9.218 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.167 -4.470 6.445 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.283 -4.494 7.814 1.00 0.00 H new ATOM 333 N PRO A 24 0.418 1.089 2.673 1.00 0.00 N ATOM 334 CA PRO A 24 -0.759 1.989 2.628 1.00 0.00 C ATOM 335 C PRO A 24 -1.479 2.149 4.004 1.00 0.00 C ATOM 336 O PRO A 24 -1.277 1.377 4.952 1.00 0.00 O ATOM 337 CB PRO A 24 -1.644 1.323 1.554 1.00 0.00 C ATOM 338 CG PRO A 24 -1.333 -0.170 1.655 1.00 0.00 C ATOM 339 CD PRO A 24 0.148 -0.217 2.032 1.00 0.00 C ATOM 0 HA PRO A 24 -0.494 3.019 2.391 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.701 1.519 1.736 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.415 1.707 0.560 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.952 -0.656 2.409 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.521 -0.681 0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.357 -1.042 2.713 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.775 -0.363 1.153 1.00 0.00 H new ATOM 347 N CYS A 25 -2.334 3.181 4.063 1.00 0.00 N ATOM 348 CA CYS A 25 -3.122 3.519 5.272 1.00 0.00 C ATOM 349 C CYS A 25 -4.641 3.356 4.962 1.00 0.00 C ATOM 350 O CYS A 25 -5.141 3.579 3.854 1.00 0.00 O ATOM 351 CB CYS A 25 -2.785 4.967 5.714 1.00 0.00 C ATOM 352 SG CYS A 25 -1.731 4.890 7.145 1.00 0.00 S ATOM 0 H CYS A 25 -2.503 3.809 3.277 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.869 2.845 6.090 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.288 5.504 4.906 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.699 5.515 5.946 1.00 0.00 H new ATOM 357 N ARG A 26 -5.350 2.961 6.027 1.00 0.00 N ATOM 358 CA ARG A 26 -6.826 2.828 6.070 1.00 0.00 C ATOM 359 C ARG A 26 -7.240 3.538 7.382 1.00 0.00 C ATOM 360 O ARG A 26 -6.678 3.248 8.453 1.00 0.00 O ATOM 361 CB ARG A 26 -7.222 1.327 6.031 1.00 0.00 C ATOM 362 CG ARG A 26 -8.723 0.966 6.025 1.00 0.00 C ATOM 363 CD ARG A 26 -9.512 1.314 4.746 1.00 0.00 C ATOM 364 NE ARG A 26 -10.060 2.693 4.761 1.00 0.00 N ATOM 365 CZ ARG A 26 -10.965 3.162 3.880 1.00 0.00 C ATOM 366 NH1 ARG A 26 -11.441 2.458 2.855 1.00 0.00 N ATOM 367 NH2 ARG A 26 -11.417 4.389 4.046 1.00 0.00 N ATOM 0 H ARG A 26 -4.907 2.716 6.912 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.335 3.278 5.217 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.771 0.887 5.142 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.766 0.840 6.893 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.816 -0.105 6.202 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.198 1.471 6.866 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.860 1.197 3.880 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.331 0.605 4.626 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.729 3.328 5.487 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.121 1.502 2.700 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.126 2.875 2.225 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.081 4.955 4.825 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.103 4.772 3.395 1.00 0.00 H new ATOM 380 N CYS A 27 -8.198 4.492 7.329 1.00 0.00 N ATOM 381 CA CYS A 27 -8.429 5.359 8.511 1.00 0.00 C ATOM 382 C CYS A 27 -9.173 4.639 9.689 1.00 0.00 C ATOM 383 O CYS A 27 -9.740 3.549 9.590 1.00 0.00 O ATOM 384 CB CYS A 27 -9.289 6.617 8.151 1.00 0.00 C ATOM 385 SG CYS A 27 -8.450 8.074 7.516 1.00 0.00 S ATOM 0 H CYS A 27 -8.797 4.678 6.525 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.424 5.637 8.830 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -10.030 6.312 7.412 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.835 6.913 9.047 1.00 0.00 H new ATOM 390 N SER A 28 -9.136 5.370 10.822 1.00 0.00 N ATOM 391 CA SER A 28 -9.908 5.120 12.069 1.00 0.00 C ATOM 392 C SER A 28 -11.454 4.962 11.864 1.00 0.00 C ATOM 393 O SER A 28 -12.005 5.045 10.761 1.00 0.00 O ATOM 394 CB SER A 28 -9.538 6.347 12.963 1.00 0.00 C ATOM 395 OG SER A 28 -8.203 6.240 13.444 1.00 0.00 O ATOM 0 H SER A 28 -8.539 6.193 10.902 1.00 0.00 H new ATOM 0 HA SER A 28 -9.648 4.160 12.516 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.650 7.267 12.389 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.228 6.410 13.804 1.00 0.00 H new ATOM 0 HG SER A 28 -7.652 6.942 13.039 1.00 0.00 H new ATOM 401 N MET A 29 -12.136 4.702 12.988 1.00 0.00 N ATOM 402 CA MET A 29 -13.591 4.363 13.053 1.00 0.00 C ATOM 403 C MET A 29 -14.565 5.459 12.533 1.00 0.00 C ATOM 404 O MET A 29 -15.563 5.150 11.879 1.00 0.00 O ATOM 405 CB MET A 29 -13.890 4.062 14.548 1.00 0.00 C ATOM 406 CG MET A 29 -13.875 5.142 15.656 1.00 0.00 C ATOM 407 SD MET A 29 -12.316 6.060 15.739 1.00 0.00 S ATOM 408 CE MET A 29 -11.215 4.880 16.549 1.00 0.00 C ATOM 0 H MET A 29 -11.694 4.718 13.907 1.00 0.00 H new ATOM 0 HA MET A 29 -13.768 3.520 12.385 1.00 0.00 H new ATOM 0 HB2 MET A 29 -14.880 3.606 14.577 1.00 0.00 H new ATOM 0 HB3 MET A 29 -13.177 3.297 14.856 1.00 0.00 H new ATOM 0 HG2 MET A 29 -14.692 5.842 15.483 1.00 0.00 H new ATOM 0 HG3 MET A 29 -14.061 4.667 16.619 1.00 0.00 H new ATOM 0 HE1 MET A 29 -10.225 5.323 16.659 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.612 4.628 17.533 1.00 0.00 H new ATOM 0 HE3 MET A 29 -11.143 3.976 15.945 1.00 0.00 H new ATOM 418 N ILE A 30 -14.233 6.718 12.831 1.00 0.00 N ATOM 419 CA ILE A 30 -15.024 7.921 12.418 1.00 0.00 C ATOM 420 C ILE A 30 -14.810 8.164 10.881 1.00 0.00 C ATOM 421 O ILE A 30 -15.801 8.305 10.158 1.00 0.00 O ATOM 422 CB ILE A 30 -14.582 9.181 13.273 1.00 0.00 C ATOM 423 CG1 ILE A 30 -14.850 8.973 14.799 1.00 0.00 C ATOM 424 CG2 ILE A 30 -15.374 10.445 12.822 1.00 0.00 C ATOM 425 CD1 ILE A 30 -14.232 10.021 15.741 1.00 0.00 C ATOM 0 H ILE A 30 -13.401 6.953 13.372 1.00 0.00 H new ATOM 0 HA ILE A 30 -16.086 7.756 12.602 1.00 0.00 H new ATOM 0 HB ILE A 30 -13.512 9.311 13.108 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -15.928 8.960 14.960 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -14.473 7.991 15.083 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -15.060 11.302 13.417 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -15.175 10.642 11.769 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -16.441 10.275 12.964 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -14.483 9.776 16.773 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -13.149 10.023 15.622 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -14.626 11.007 15.496 1.00 0.00 H new ATOM 437 N GLY A 31 -13.553 8.231 10.414 1.00 0.00 N ATOM 438 CA GLY A 31 -13.240 8.522 8.992 1.00 0.00 C ATOM 439 C GLY A 31 -11.989 9.382 8.729 1.00 0.00 C ATOM 440 O GLY A 31 -11.249 9.101 7.784 1.00 0.00 O ATOM 0 H GLY A 31 -12.729 8.088 10.998 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -13.120 7.574 8.468 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -14.100 9.025 8.549 1.00 0.00 H new ATOM 444 N THR A 32 -11.782 10.435 9.537 1.00 0.00 N ATOM 445 CA THR A 32 -10.531 11.253 9.521 1.00 0.00 C ATOM 446 C THR A 32 -9.563 10.738 10.638 1.00 0.00 C ATOM 447 O THR A 32 -9.958 9.985 11.536 1.00 0.00 O ATOM 448 CB THR A 32 -10.867 12.767 9.754 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.636 12.936 10.945 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.680 13.376 8.594 1.00 0.00 C ATOM 0 H THR A 32 -12.468 10.753 10.222 1.00 0.00 H new ATOM 0 HA THR A 32 -10.049 11.154 8.548 1.00 0.00 H new ATOM 0 HB THR A 32 -9.907 13.277 9.829 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.834 13.887 11.074 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.886 14.425 8.806 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.109 13.298 7.669 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.621 12.836 8.486 1.00 0.00 H new ATOM 458 N ASN A 33 -8.277 11.165 10.559 1.00 0.00 N ATOM 459 CA ASN A 33 -7.160 10.772 11.480 1.00 0.00 C ATOM 460 C ASN A 33 -6.829 9.279 11.210 1.00 0.00 C ATOM 461 O ASN A 33 -7.144 8.400 12.018 1.00 0.00 O ATOM 462 CB ASN A 33 -7.518 11.015 12.993 1.00 0.00 C ATOM 463 CG ASN A 33 -7.409 12.486 13.432 1.00 0.00 C ATOM 464 OD1 ASN A 33 -8.346 13.269 13.277 1.00 0.00 O ATOM 465 ND2 ASN A 33 -6.273 12.890 13.980 1.00 0.00 N ATOM 0 H ASN A 33 -7.971 11.813 9.833 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.290 11.397 11.281 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.534 10.666 13.176 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.857 10.411 13.614 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.167 13.859 14.279 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.504 12.232 14.103 1.00 0.00 H new ATOM 472 N CYS A 34 -6.188 9.000 10.051 1.00 0.00 N ATOM 473 CA CYS A 34 -5.993 7.590 9.614 1.00 0.00 C ATOM 474 C CYS A 34 -4.948 6.820 10.479 1.00 0.00 C ATOM 475 O CYS A 34 -4.177 7.404 11.248 1.00 0.00 O ATOM 476 CB CYS A 34 -5.449 7.506 8.146 1.00 0.00 C ATOM 477 SG CYS A 34 -6.656 7.670 6.832 1.00 0.00 S ATOM 0 H CYS A 34 -5.807 9.703 9.418 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.982 7.144 9.713 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.697 8.284 8.017 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.942 6.549 8.025 1.00 0.00 H new ATOM 482 N GLU A 35 -4.944 5.477 10.307 1.00 0.00 N ATOM 483 CA GLU A 35 -3.858 4.617 10.868 1.00 0.00 C ATOM 484 C GLU A 35 -3.246 3.749 9.718 1.00 0.00 C ATOM 485 O GLU A 35 -3.779 3.635 8.609 1.00 0.00 O ATOM 486 CB GLU A 35 -4.365 3.663 11.994 1.00 0.00 C ATOM 487 CG GLU A 35 -5.485 4.136 12.951 1.00 0.00 C ATOM 488 CD GLU A 35 -6.789 3.336 12.853 1.00 0.00 C ATOM 489 OE1 GLU A 35 -7.208 2.820 11.816 1.00 0.00 O ATOM 490 OE2 GLU A 35 -7.443 3.285 14.056 1.00 0.00 O ATOM 0 H GLU A 35 -5.663 4.966 9.795 1.00 0.00 H new ATOM 0 HA GLU A 35 -3.114 5.282 11.306 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.711 2.748 11.514 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.504 3.396 12.607 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.117 4.081 13.975 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.701 5.184 12.746 1.00 0.00 H new ATOM 498 N CYS A 36 -2.092 3.130 10.024 1.00 0.00 N ATOM 499 CA CYS A 36 -1.330 2.272 9.064 1.00 0.00 C ATOM 500 C CYS A 36 -1.930 0.838 9.098 1.00 0.00 C ATOM 501 O CYS A 36 -2.596 0.429 10.058 1.00 0.00 O ATOM 502 CB CYS A 36 0.197 2.300 9.441 1.00 0.00 C ATOM 503 SG CYS A 36 0.945 3.568 8.424 1.00 0.00 S ATOM 0 H CYS A 36 -1.651 3.203 10.941 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.415 2.646 8.044 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.332 2.522 10.500 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.660 1.331 9.257 1.00 0.00 H new ATOM 508 N THR A 37 -1.745 0.092 7.992 1.00 0.00 N ATOM 509 CA THR A 37 -2.252 -1.307 7.884 1.00 0.00 C ATOM 510 C THR A 37 -1.305 -2.104 6.916 1.00 0.00 C ATOM 511 O THR A 37 -0.951 -1.591 5.847 1.00 0.00 O ATOM 512 CB THR A 37 -3.735 -1.328 7.393 1.00 0.00 C ATOM 513 OG1 THR A 37 -4.157 -2.676 7.208 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.008 -0.615 6.056 1.00 0.00 C ATOM 0 H THR A 37 -1.253 0.423 7.162 1.00 0.00 H new ATOM 0 HA THR A 37 -2.244 -1.784 8.864 1.00 0.00 H new ATOM 0 HB THR A 37 -4.277 -0.793 8.173 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.088 -2.688 6.902 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.068 -0.692 5.812 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.730 0.436 6.141 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.420 -1.083 5.267 1.00 0.00 H new