USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 15 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.3) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -88:sc= -1.03 USER MOD Single : A 20 SER OG : rot 39:sc= 0.311 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -0.0217 (180deg=-0.249) USER MOD Single : A 28 THR OG1 : rot 149:sc= 1.88 USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -0.0318 (180deg=-0.383) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.789 -1.633 -0.025 1.00 0.00 N ATOM 17 CA CYS A 2 4.524 -2.889 -0.113 1.00 0.00 C ATOM 18 C CYS A 2 4.196 -3.796 1.070 1.00 0.00 C ATOM 19 O CYS A 2 3.843 -3.322 2.151 1.00 0.00 O ATOM 20 CB CYS A 2 6.030 -2.621 -0.161 1.00 0.00 C ATOM 21 SG CYS A 2 6.609 -1.408 1.068 1.00 0.00 S ATOM 0 HA CYS A 2 4.222 -3.394 -1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.560 -3.561 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.294 -2.267 -1.158 1.00 0.00 H new ATOM 26 N LEU A 3 4.314 -5.102 0.857 1.00 0.00 N ATOM 27 CA LEU A 3 4.031 -6.076 1.905 1.00 0.00 C ATOM 28 C LEU A 3 4.983 -5.901 3.084 1.00 0.00 C ATOM 29 O LEU A 3 6.073 -6.472 3.103 1.00 0.00 O ATOM 30 CB LEU A 3 4.143 -7.498 1.351 1.00 0.00 C ATOM 31 CG LEU A 3 5.375 -7.789 0.494 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.381 -8.623 1.272 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.975 -8.495 -0.793 1.00 0.00 C ATOM 0 H LEU A 3 4.604 -5.511 -0.032 1.00 0.00 H new ATOM 0 HA LEU A 3 3.013 -5.908 2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.135 -8.195 2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.254 -7.706 0.756 1.00 0.00 H new ATOM 0 HG LEU A 3 5.845 -6.841 0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.251 -8.820 0.646 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.691 -8.080 2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.922 -9.568 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.865 -8.694 -1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.481 -9.436 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.292 -7.861 -1.359 1.00 0.00 H new ATOM 45 N GLU A 4 4.561 -5.111 4.066 1.00 0.00 N ATOM 46 CA GLU A 4 5.377 -4.862 5.249 1.00 0.00 C ATOM 47 C GLU A 4 5.069 -5.879 6.345 1.00 0.00 C ATOM 48 O GLU A 4 5.528 -7.020 6.294 1.00 0.00 O ATOM 49 CB GLU A 4 5.138 -3.444 5.772 1.00 0.00 C ATOM 50 CG GLU A 4 5.724 -2.361 4.882 1.00 0.00 C ATOM 51 CD GLU A 4 5.828 -1.021 5.585 1.00 0.00 C ATOM 52 OE1 GLU A 4 6.237 -1.000 6.764 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.499 0.006 4.954 1.00 0.00 O ATOM 0 H GLU A 4 3.660 -4.633 4.066 1.00 0.00 H new ATOM 0 HA GLU A 4 6.424 -4.964 4.965 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.065 -3.279 5.873 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.569 -3.356 6.769 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.714 -2.669 4.546 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.104 -2.253 3.992 1.00 0.00 H new ATOM 60 N ILE A 5 4.291 -5.455 7.335 1.00 0.00 N ATOM 61 CA ILE A 5 3.922 -6.327 8.443 1.00 0.00 C ATOM 62 C ILE A 5 2.630 -7.079 8.143 1.00 0.00 C ATOM 63 O ILE A 5 1.707 -6.533 7.538 1.00 0.00 O ATOM 64 CB ILE A 5 3.749 -5.533 9.751 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.668 -6.487 10.945 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.507 -4.658 9.680 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.967 -6.610 11.710 1.00 0.00 C ATOM 0 H ILE A 5 3.904 -4.513 7.392 1.00 0.00 H new ATOM 0 HA ILE A 5 4.736 -7.042 8.567 1.00 0.00 H new ATOM 0 HB ILE A 5 4.617 -4.887 9.884 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.888 -6.142 11.623 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.369 -7.474 10.592 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.399 -4.103 10.612 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.602 -3.958 8.850 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.629 -5.285 9.527 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.835 -7.302 12.542 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.746 -6.985 11.046 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.257 -5.632 12.094 1.00 0.00 H new ATOM 79 N PHE A 6 2.570 -8.335 8.573 1.00 0.00 N ATOM 80 CA PHE A 6 1.390 -9.163 8.351 1.00 0.00 C ATOM 81 C PHE A 6 1.002 -9.175 6.876 1.00 0.00 C ATOM 82 O PHE A 6 -0.136 -9.485 6.523 1.00 0.00 O ATOM 83 CB PHE A 6 0.218 -8.654 9.194 1.00 0.00 C ATOM 84 CG PHE A 6 0.503 -8.637 10.668 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.696 -9.819 11.365 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.578 -7.437 11.359 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.959 -9.806 12.721 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.841 -7.419 12.715 1.00 0.00 C ATOM 89 CZ PHE A 6 1.030 -8.604 13.398 1.00 0.00 C ATOM 0 H PHE A 6 3.324 -8.802 9.077 1.00 0.00 H new ATOM 0 HA PHE A 6 1.631 -10.182 8.653 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.041 -7.646 8.870 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.653 -9.282 9.008 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.640 -10.762 10.842 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.429 -6.507 10.831 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.109 -10.735 13.251 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.899 -6.478 13.241 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.233 -8.591 14.459 1.00 0.00 H new ATOM 99 N LYS A 7 1.957 -8.833 6.017 1.00 0.00 N ATOM 100 CA LYS A 7 1.719 -8.804 4.579 1.00 0.00 C ATOM 101 C LYS A 7 2.281 -10.054 3.909 1.00 0.00 C ATOM 102 O LYS A 7 3.365 -10.521 4.256 1.00 0.00 O ATOM 103 CB LYS A 7 2.350 -7.554 3.962 1.00 0.00 C ATOM 104 CG LYS A 7 1.848 -6.256 4.570 1.00 0.00 C ATOM 105 CD LYS A 7 0.382 -6.351 4.957 1.00 0.00 C ATOM 106 CE LYS A 7 -0.184 -4.992 5.337 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.554 -4.190 4.138 1.00 0.00 N ATOM 0 H LYS A 7 2.904 -8.572 6.293 1.00 0.00 H new ATOM 0 HA LYS A 7 0.642 -8.778 4.415 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.432 -7.607 4.082 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.148 -7.546 2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.442 -6.012 5.450 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.985 -5.443 3.857 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.189 -6.764 4.125 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.270 -7.040 5.794 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.062 -5.128 5.968 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.551 -4.445 5.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.936 -3.271 4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.289 -4.038 3.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.274 -4.700 3.588 1.00 0.00 H new ATOM 121 N ALA A 8 1.537 -10.589 2.946 1.00 0.00 N ATOM 122 CA ALA A 8 1.964 -11.782 2.225 1.00 0.00 C ATOM 123 C ALA A 8 3.155 -11.481 1.322 1.00 0.00 C ATOM 124 O ALA A 8 3.160 -10.488 0.594 1.00 0.00 O ATOM 125 CB ALA A 8 0.810 -12.346 1.409 1.00 0.00 C ATOM 0 H ALA A 8 0.636 -10.215 2.647 1.00 0.00 H new ATOM 0 HA ALA A 8 2.276 -12.527 2.957 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.143 -13.237 0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.013 -12.608 2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.472 -11.598 0.691 1.00 0.00 H new ATOM 131 N CYS A 9 4.164 -12.344 1.375 1.00 0.00 N ATOM 132 CA CYS A 9 5.363 -12.171 0.563 1.00 0.00 C ATOM 133 C CYS A 9 5.413 -13.203 -0.560 1.00 0.00 C ATOM 134 O CYS A 9 5.180 -14.390 -0.336 1.00 0.00 O ATOM 135 CB CYS A 9 6.615 -12.287 1.434 1.00 0.00 C ATOM 136 SG CYS A 9 6.772 -13.881 2.301 1.00 0.00 S ATOM 0 H CYS A 9 4.175 -13.171 1.972 1.00 0.00 H new ATOM 0 HA CYS A 9 5.330 -11.177 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.495 -12.138 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.608 -11.484 2.171 1.00 0.00 H new ATOM 141 N ASN A 10 5.718 -12.741 -1.768 1.00 0.00 N ATOM 142 CA ASN A 10 5.799 -13.623 -2.926 1.00 0.00 C ATOM 143 C ASN A 10 7.014 -14.541 -2.827 1.00 0.00 C ATOM 144 O ASN A 10 8.039 -14.194 -2.240 1.00 0.00 O ATOM 145 CB ASN A 10 5.870 -12.802 -4.215 1.00 0.00 C ATOM 146 CG ASN A 10 4.723 -13.107 -5.159 1.00 0.00 C ATOM 147 OD1 ASN A 10 3.557 -13.080 -4.767 1.00 0.00 O ATOM 148 ND2 ASN A 10 5.051 -13.401 -6.412 1.00 0.00 N ATOM 0 H ASN A 10 5.913 -11.761 -1.970 1.00 0.00 H new ATOM 0 HA ASN A 10 4.900 -14.240 -2.945 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.861 -11.741 -3.967 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.815 -13.003 -4.719 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.323 -13.616 -7.093 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.031 -13.412 -6.693 1.00 0.00 H new ATOM 206 N GLN A 15 11.672 -10.941 -0.598 1.00 0.00 N ATOM 207 CA GLN A 15 12.343 -9.842 0.087 1.00 0.00 C ATOM 208 C GLN A 15 11.333 -8.815 0.587 1.00 0.00 C ATOM 209 O GLN A 15 10.835 -7.993 -0.182 1.00 0.00 O ATOM 210 CB GLN A 15 13.351 -9.170 -0.848 1.00 0.00 C ATOM 211 CG GLN A 15 14.550 -10.044 -1.178 1.00 0.00 C ATOM 212 CD GLN A 15 15.259 -10.555 0.061 1.00 0.00 C ATOM 213 OE1 GLN A 15 15.091 -11.710 0.454 1.00 0.00 O ATOM 214 NE2 GLN A 15 16.057 -9.695 0.684 1.00 0.00 N ATOM 0 HA GLN A 15 12.873 -10.252 0.947 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.847 -8.894 -1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.701 -8.246 -0.388 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.222 -10.892 -1.780 1.00 0.00 H new ATOM 0 HG3 GLN A 15 15.253 -9.475 -1.786 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.167 -8.747 0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.560 -9.982 1.523 1.00 0.00 H new ATOM 223 N CYS A 16 11.034 -8.868 1.881 1.00 0.00 N ATOM 224 CA CYS A 16 10.083 -7.944 2.486 1.00 0.00 C ATOM 225 C CYS A 16 10.548 -6.500 2.321 1.00 0.00 C ATOM 226 O CYS A 16 11.747 -6.224 2.267 1.00 0.00 O ATOM 227 CB CYS A 16 9.900 -8.266 3.970 1.00 0.00 C ATOM 228 SG CYS A 16 8.174 -8.165 4.546 1.00 0.00 S ATOM 0 H CYS A 16 11.438 -9.542 2.531 1.00 0.00 H new ATOM 0 HA CYS A 16 9.127 -8.060 1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.278 -9.270 4.162 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.509 -7.579 4.558 1.00 0.00 H new ATOM 233 N CYS A 17 9.591 -5.582 2.241 1.00 0.00 N ATOM 234 CA CYS A 17 9.900 -4.166 2.081 1.00 0.00 C ATOM 235 C CYS A 17 10.931 -3.715 3.112 1.00 0.00 C ATOM 236 O CYS A 17 10.998 -4.254 4.217 1.00 0.00 O ATOM 237 CB CYS A 17 8.628 -3.326 2.216 1.00 0.00 C ATOM 238 SG CYS A 17 8.654 -1.778 1.257 1.00 0.00 S ATOM 0 H CYS A 17 8.594 -5.793 2.284 1.00 0.00 H new ATOM 0 HA CYS A 17 10.319 -4.022 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.775 -3.924 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.474 -3.087 3.268 1.00 0.00 H new ATOM 243 N LYS A 18 11.735 -2.724 2.742 1.00 0.00 N ATOM 244 CA LYS A 18 12.762 -2.198 3.633 1.00 0.00 C ATOM 245 C LYS A 18 12.172 -1.180 4.603 1.00 0.00 C ATOM 246 O LYS A 18 12.878 -0.637 5.454 1.00 0.00 O ATOM 247 CB LYS A 18 13.888 -1.552 2.822 1.00 0.00 C ATOM 248 CG LYS A 18 14.942 -2.540 2.352 1.00 0.00 C ATOM 249 CD LYS A 18 15.853 -2.967 3.491 1.00 0.00 C ATOM 250 CE LYS A 18 17.162 -3.542 2.972 1.00 0.00 C ATOM 251 NZ LYS A 18 18.121 -2.472 2.581 1.00 0.00 N ATOM 0 H LYS A 18 11.695 -2.269 1.830 1.00 0.00 H new ATOM 0 HA LYS A 18 13.168 -3.030 4.209 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.459 -1.051 1.954 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.367 -0.784 3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.455 -3.417 1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 18 15.537 -2.088 1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 18 16.060 -2.111 4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 18 15.345 -3.711 4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.613 -4.171 3.740 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.962 -4.182 2.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 19.000 -2.904 2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 17.702 -1.887 1.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 18.332 -1.876 3.407 1.00 0.00 H new ATOM 265 N SER A 19 10.874 -0.926 4.471 1.00 0.00 N ATOM 266 CA SER A 19 10.190 0.029 5.335 1.00 0.00 C ATOM 267 C SER A 19 10.287 -0.395 6.797 1.00 0.00 C ATOM 268 O SER A 19 10.197 0.435 7.702 1.00 0.00 O ATOM 269 CB SER A 19 8.721 0.157 4.926 1.00 0.00 C ATOM 270 OG SER A 19 8.275 -1.008 4.254 1.00 0.00 O ATOM 0 H SER A 19 10.275 -1.368 3.774 1.00 0.00 H new ATOM 0 HA SER A 19 10.677 0.997 5.222 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.108 0.328 5.811 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.595 1.025 4.279 1.00 0.00 H new ATOM 0 HG SER A 19 8.459 -0.923 3.295 1.00 0.00 H new ATOM 276 N SER A 20 10.472 -1.692 7.020 1.00 0.00 N ATOM 277 CA SER A 20 10.578 -2.228 8.372 1.00 0.00 C ATOM 278 C SER A 20 11.267 -3.589 8.364 1.00 0.00 C ATOM 279 O SER A 20 11.170 -4.342 7.395 1.00 0.00 O ATOM 280 CB SER A 20 9.191 -2.349 9.005 1.00 0.00 C ATOM 281 OG SER A 20 8.891 -1.213 9.798 1.00 0.00 O ATOM 0 H SER A 20 10.552 -2.391 6.282 1.00 0.00 H new ATOM 0 HA SER A 20 11.181 -1.539 8.964 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.439 -2.459 8.223 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.146 -3.248 9.620 1.00 0.00 H new ATOM 0 HG SER A 20 9.222 -0.406 9.351 1.00 0.00 H new ATOM 287 N LYS A 21 11.964 -3.899 9.452 1.00 0.00 N ATOM 288 CA LYS A 21 12.669 -5.169 9.574 1.00 0.00 C ATOM 289 C LYS A 21 11.688 -6.318 9.780 1.00 0.00 C ATOM 290 O LYS A 21 11.235 -6.569 10.898 1.00 0.00 O ATOM 291 CB LYS A 21 13.661 -5.116 10.739 1.00 0.00 C ATOM 292 CG LYS A 21 14.886 -5.990 10.535 1.00 0.00 C ATOM 293 CD LYS A 21 16.124 -5.370 11.160 1.00 0.00 C ATOM 294 CE LYS A 21 17.159 -6.427 11.514 1.00 0.00 C ATOM 295 NZ LYS A 21 16.936 -6.986 12.876 1.00 0.00 N ATOM 0 H LYS A 21 12.056 -3.287 10.263 1.00 0.00 H new ATOM 0 HA LYS A 21 13.216 -5.343 8.647 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.981 -4.085 10.886 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.153 -5.425 11.652 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.710 -6.973 10.973 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.053 -6.141 9.468 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.560 -4.650 10.468 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.843 -4.820 12.058 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.122 -7.232 10.780 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.157 -5.991 11.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 17.661 -7.703 13.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 16.997 -6.222 13.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.994 -7.424 12.921 1.00 0.00 H new ATOM 309 N LEU A 22 11.365 -7.015 8.696 1.00 0.00 N ATOM 310 CA LEU A 22 10.438 -8.140 8.758 1.00 0.00 C ATOM 311 C LEU A 22 10.982 -9.337 7.984 1.00 0.00 C ATOM 312 O LEU A 22 11.713 -9.178 7.006 1.00 0.00 O ATOM 313 CB LEU A 22 9.074 -7.734 8.199 1.00 0.00 C ATOM 314 CG LEU A 22 8.578 -6.340 8.585 1.00 0.00 C ATOM 315 CD1 LEU A 22 8.470 -5.452 7.355 1.00 0.00 C ATOM 316 CD2 LEU A 22 7.238 -6.430 9.300 1.00 0.00 C ATOM 0 H LEU A 22 11.731 -6.821 7.764 1.00 0.00 H new ATOM 0 HA LEU A 22 10.324 -8.428 9.803 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.117 -7.794 7.112 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.336 -8.465 8.530 1.00 0.00 H new ATOM 0 HG LEU A 22 9.302 -5.894 9.267 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.116 -4.464 7.649 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.449 -5.361 6.885 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.768 -5.894 6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.900 -5.429 9.567 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.505 -6.897 8.642 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.347 -7.029 10.204 1.00 0.00 H new ATOM 328 N VAL A 23 10.619 -10.537 8.428 1.00 0.00 N ATOM 329 CA VAL A 23 11.068 -11.761 7.776 1.00 0.00 C ATOM 330 C VAL A 23 9.907 -12.726 7.561 1.00 0.00 C ATOM 331 O VAL A 23 8.998 -12.815 8.387 1.00 0.00 O ATOM 332 CB VAL A 23 12.163 -12.466 8.598 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.480 -11.712 8.491 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.733 -12.603 10.051 1.00 0.00 C ATOM 0 H VAL A 23 10.015 -10.687 9.236 1.00 0.00 H new ATOM 0 HA VAL A 23 11.480 -11.472 6.809 1.00 0.00 H new ATOM 0 HB VAL A 23 12.311 -13.466 8.191 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.242 -12.225 9.078 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.792 -11.672 7.448 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.351 -10.698 8.871 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.519 -13.103 10.617 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.556 -11.614 10.473 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.816 -13.190 10.105 1.00 0.00 H new ATOM 344 N CYS A 24 9.944 -13.449 6.447 1.00 0.00 N ATOM 345 CA CYS A 24 8.896 -14.409 6.122 1.00 0.00 C ATOM 346 C CYS A 24 9.483 -15.649 5.454 1.00 0.00 C ATOM 347 O CYS A 24 8.759 -16.449 4.862 1.00 0.00 O ATOM 348 CB CYS A 24 7.854 -13.767 5.205 1.00 0.00 C ATOM 349 SG CYS A 24 8.411 -13.551 3.484 1.00 0.00 S ATOM 0 H CYS A 24 10.689 -13.388 5.753 1.00 0.00 H new ATOM 0 HA CYS A 24 8.414 -14.712 7.052 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.954 -14.381 5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.578 -12.794 5.611 1.00 0.00 H new ATOM 354 N SER A 25 10.799 -15.802 5.555 1.00 0.00 N ATOM 355 CA SER A 25 11.484 -16.943 4.958 1.00 0.00 C ATOM 356 C SER A 25 10.824 -18.253 5.376 1.00 0.00 C ATOM 357 O SER A 25 10.115 -18.882 4.591 1.00 0.00 O ATOM 358 CB SER A 25 12.959 -16.949 5.364 1.00 0.00 C ATOM 359 OG SER A 25 13.730 -16.132 4.500 1.00 0.00 O ATOM 0 H SER A 25 11.413 -15.151 6.044 1.00 0.00 H new ATOM 0 HA SER A 25 11.413 -16.851 3.874 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.058 -16.594 6.390 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.341 -17.970 5.342 1.00 0.00 H new ATOM 0 HG SER A 25 14.668 -16.152 4.782 1.00 0.00 H new ATOM 365 N ARG A 26 11.063 -18.658 6.620 1.00 0.00 N ATOM 366 CA ARG A 26 10.493 -19.893 7.144 1.00 0.00 C ATOM 367 C ARG A 26 9.265 -19.605 8.002 1.00 0.00 C ATOM 368 O ARG A 26 8.434 -20.484 8.232 1.00 0.00 O ATOM 369 CB ARG A 26 11.536 -20.652 7.966 1.00 0.00 C ATOM 370 CG ARG A 26 12.834 -20.907 7.217 1.00 0.00 C ATOM 371 CD ARG A 26 13.980 -21.200 8.173 1.00 0.00 C ATOM 372 NE ARG A 26 14.484 -22.563 8.023 1.00 0.00 N ATOM 373 CZ ARG A 26 13.898 -23.626 8.562 1.00 0.00 C ATOM 374 NH1 ARG A 26 12.794 -23.485 9.282 1.00 0.00 N ATOM 375 NH2 ARG A 26 14.417 -24.834 8.380 1.00 0.00 N ATOM 0 H ARG A 26 11.647 -18.149 7.283 1.00 0.00 H new ATOM 0 HA ARG A 26 10.187 -20.509 6.299 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.754 -20.086 8.872 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.114 -21.607 8.280 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.703 -21.748 6.536 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.080 -20.038 6.607 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.790 -20.493 7.995 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.644 -21.049 9.199 1.00 0.00 H new ATOM 0 HE ARG A 26 15.332 -22.706 7.475 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.392 -22.558 9.423 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.346 -24.303 9.695 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.266 -24.946 7.826 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.967 -25.650 8.794 1.00 0.00 H new ATOM 389 N LYS A 27 9.156 -18.367 8.473 1.00 0.00 N ATOM 390 CA LYS A 27 8.030 -17.961 9.305 1.00 0.00 C ATOM 391 C LYS A 27 6.714 -18.103 8.547 1.00 0.00 C ATOM 392 O LYS A 27 6.662 -18.719 7.482 1.00 0.00 O ATOM 393 CB LYS A 27 8.209 -16.514 9.770 1.00 0.00 C ATOM 394 CG LYS A 27 9.549 -16.249 10.435 1.00 0.00 C ATOM 395 CD LYS A 27 9.560 -16.729 11.876 1.00 0.00 C ATOM 396 CE LYS A 27 8.924 -15.708 12.808 1.00 0.00 C ATOM 397 NZ LYS A 27 9.765 -14.487 12.950 1.00 0.00 N ATOM 0 H LYS A 27 9.835 -17.627 8.292 1.00 0.00 H new ATOM 0 HA LYS A 27 8.000 -18.615 10.176 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.101 -15.850 8.912 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.411 -16.265 10.469 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.339 -16.752 9.877 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.767 -15.181 10.404 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.023 -17.675 11.950 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.586 -16.920 12.189 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.942 -15.430 12.426 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.769 -16.158 13.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.496 -13.979 13.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.767 -14.760 13.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.620 -13.868 12.127 1.00 0.00 H new ATOM 411 N THR A 28 5.651 -17.528 9.101 1.00 0.00 N ATOM 412 CA THR A 28 4.336 -17.591 8.477 1.00 0.00 C ATOM 413 C THR A 28 4.354 -16.959 7.090 1.00 0.00 C ATOM 414 O THR A 28 5.316 -16.287 6.717 1.00 0.00 O ATOM 415 CB THR A 28 3.272 -16.883 9.337 1.00 0.00 C ATOM 416 OG1 THR A 28 3.859 -15.775 10.029 1.00 0.00 O ATOM 417 CG2 THR A 28 2.658 -17.847 10.341 1.00 0.00 C ATOM 0 H THR A 28 5.676 -17.013 9.981 1.00 0.00 H new ATOM 0 HA THR A 28 4.079 -18.647 8.389 1.00 0.00 H new ATOM 0 HB THR A 28 2.484 -16.522 8.676 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.186 -15.074 10.155 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.910 -17.324 10.937 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.186 -18.674 9.810 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.438 -18.235 10.997 1.00 0.00 H new ATOM 425 N ARG A 29 3.286 -17.179 6.331 1.00 0.00 N ATOM 426 CA ARG A 29 3.180 -16.631 4.984 1.00 0.00 C ATOM 427 C ARG A 29 3.258 -15.107 5.009 1.00 0.00 C ATOM 428 O ARG A 29 3.551 -14.474 3.995 1.00 0.00 O ATOM 429 CB ARG A 29 1.870 -17.074 4.331 1.00 0.00 C ATOM 430 CG ARG A 29 1.965 -18.417 3.626 1.00 0.00 C ATOM 431 CD ARG A 29 0.675 -18.756 2.895 1.00 0.00 C ATOM 432 NE ARG A 29 -0.420 -19.037 3.819 1.00 0.00 N ATOM 433 CZ ARG A 29 -0.520 -20.162 4.519 1.00 0.00 C ATOM 434 NH1 ARG A 29 0.405 -21.104 4.401 1.00 0.00 N ATOM 435 NH2 ARG A 29 -1.546 -20.344 5.340 1.00 0.00 N ATOM 0 H ARG A 29 2.482 -17.733 6.626 1.00 0.00 H new ATOM 0 HA ARG A 29 4.017 -17.011 4.398 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.093 -17.128 5.094 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.558 -16.317 3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.792 -18.399 2.917 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.187 -19.197 4.355 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.397 -17.926 2.246 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.839 -19.622 2.253 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.148 -18.331 3.933 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.196 -20.966 3.772 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.326 -21.967 4.939 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.259 -19.620 5.434 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.622 -21.208 5.877 1.00 0.00 H new ATOM 449 N TRP A 30 2.993 -14.526 6.174 1.00 0.00 N ATOM 450 CA TRP A 30 3.033 -13.076 6.331 1.00 0.00 C ATOM 451 C TRP A 30 4.301 -12.642 7.057 1.00 0.00 C ATOM 452 O TRP A 30 4.758 -13.310 7.985 1.00 0.00 O ATOM 453 CB TRP A 30 1.801 -12.592 7.097 1.00 0.00 C ATOM 454 CG TRP A 30 1.667 -13.209 8.457 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.204 -12.744 9.624 1.00 0.00 C ATOM 456 CD2 TRP A 30 0.952 -14.403 8.790 1.00 0.00 C ATOM 457 NE1 TRP A 30 1.865 -13.578 10.662 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.097 -14.603 10.177 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.201 -15.323 8.052 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.520 -15.685 10.837 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.370 -16.396 8.708 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.209 -16.570 10.089 1.00 0.00 C ATOM 0 H TRP A 30 2.748 -15.036 7.023 1.00 0.00 H new ATOM 0 HA TRP A 30 3.034 -12.627 5.338 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.849 -11.508 7.201 1.00 0.00 H new ATOM 0 HB3 TRP A 30 0.908 -12.817 6.514 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.806 -11.852 9.717 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.141 -13.454 11.636 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.070 -15.197 6.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.643 -15.821 11.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.951 -17.113 8.147 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.669 -17.419 10.573 1.00 0.00 H new ATOM 473 N CYS A 31 4.867 -11.518 6.628 1.00 0.00 N ATOM 474 CA CYS A 31 6.084 -10.994 7.237 1.00 0.00 C ATOM 475 C CYS A 31 5.868 -10.701 8.719 1.00 0.00 C ATOM 476 O CYS A 31 4.879 -10.077 9.103 1.00 0.00 O ATOM 477 CB CYS A 31 6.533 -9.722 6.515 1.00 0.00 C ATOM 478 SG CYS A 31 7.787 -10.004 5.224 1.00 0.00 S ATOM 0 H CYS A 31 4.502 -10.953 5.861 1.00 0.00 H new ATOM 0 HA CYS A 31 6.862 -11.751 7.144 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.662 -9.247 6.063 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.933 -9.022 7.249 1.00 0.00 H new ATOM 483 N LYS A 32 6.801 -11.156 9.548 1.00 0.00 N ATOM 484 CA LYS A 32 6.716 -10.943 10.988 1.00 0.00 C ATOM 485 C LYS A 32 8.026 -10.384 11.534 1.00 0.00 C ATOM 486 O LYS A 32 9.101 -10.660 10.999 1.00 0.00 O ATOM 487 CB LYS A 32 6.373 -12.254 11.699 1.00 0.00 C ATOM 488 CG LYS A 32 4.917 -12.662 11.554 1.00 0.00 C ATOM 489 CD LYS A 32 4.082 -12.172 12.725 1.00 0.00 C ATOM 490 CE LYS A 32 3.996 -13.218 13.825 1.00 0.00 C ATOM 491 NZ LYS A 32 5.156 -13.140 14.756 1.00 0.00 N ATOM 0 H LYS A 32 7.626 -11.675 9.247 1.00 0.00 H new ATOM 0 HA LYS A 32 5.925 -10.217 11.176 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.005 -13.049 11.303 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.610 -12.156 12.758 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.515 -12.257 10.625 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.847 -13.748 11.485 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.517 -11.256 13.125 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.079 -11.923 12.379 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.071 -13.081 14.385 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.954 -14.212 13.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.938 -13.666 15.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.994 -13.555 14.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.346 -12.145 14.991 1.00 0.00 H new ATOM 505 N TYR A 33 7.930 -9.599 12.601 1.00 0.00 N ATOM 506 CA TYR A 33 9.108 -9.001 13.218 1.00 0.00 C ATOM 507 C TYR A 33 9.957 -10.061 13.913 1.00 0.00 C ATOM 508 O TYR A 33 9.439 -11.070 14.391 1.00 0.00 O ATOM 509 CB TYR A 33 8.692 -7.926 14.224 1.00 0.00 C ATOM 510 CG TYR A 33 7.629 -8.385 15.196 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.908 -9.351 16.155 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.346 -7.853 15.156 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.939 -9.774 17.045 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.372 -8.269 16.043 1.00 0.00 C ATOM 515 CZ TYR A 33 5.673 -9.230 16.985 1.00 0.00 C ATOM 516 OH TYR A 33 4.706 -9.648 17.870 1.00 0.00 O ATOM 0 H TYR A 33 7.049 -9.362 13.057 1.00 0.00 H new ATOM 0 HA TYR A 33 9.705 -8.542 12.430 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.570 -7.605 14.784 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.324 -7.055 13.681 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.899 -9.778 16.206 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.106 -7.101 14.419 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.172 -10.527 17.784 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.380 -7.844 15.999 1.00 0.00 H new ATOM 0 HH TYR A 33 3.871 -9.166 17.694 1.00 0.00 H new