USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl 171:sc= -1.46 (180deg=-1.79) USER MOD Single : A 1 GLY N :NH3+ -173:sc= 0 (180deg=-0.036) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 95:sc= 0.0473 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0126) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.121 K(o=-0.12,f=-1.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.528 K(o=-0.53,f=-2.2!) USER MOD Single : A 36 THR OG1 : rot -38:sc= 1.09 USER MOD Single : A 39 LYS NZ :NH3+ -117:sc= -1.13 (180deg=-3.31!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -54:sc= 0.551 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.623 -14.305 -3.525 1.00 0.00 N ATOM 2 CA GLY A 1 16.398 -13.593 -3.839 1.00 0.00 C ATOM 3 C GLY A 1 15.583 -13.267 -2.602 1.00 0.00 C ATOM 4 O GLY A 1 15.035 -12.172 -2.483 1.00 0.00 O ATOM 0 H1 GLY A 1 18.200 -14.400 -4.385 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.157 -13.776 -2.806 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.391 -15.250 -3.158 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.643 -12.669 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.795 -14.195 -4.519 1.00 0.00 H new ATOM 8 N SER A 2 15.503 -14.222 -1.681 1.00 0.00 N ATOM 9 CA SER A 2 14.744 -14.033 -0.450 1.00 0.00 C ATOM 10 C SER A 2 13.351 -13.487 -0.748 1.00 0.00 C ATOM 11 O SER A 2 12.857 -12.602 -0.050 1.00 0.00 O ATOM 12 CB SER A 2 15.487 -13.083 0.491 1.00 0.00 C ATOM 13 OG SER A 2 16.540 -13.751 1.165 1.00 0.00 O ATOM 0 H SER A 2 15.954 -15.133 -1.764 1.00 0.00 H new ATOM 0 HA SER A 2 14.638 -15.003 0.035 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.889 -12.244 -0.077 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.790 -12.669 1.219 1.00 0.00 H new ATOM 0 HG SER A 2 17.000 -13.121 1.759 1.00 0.00 H new ATOM 19 N SER A 3 12.724 -14.021 -1.791 1.00 0.00 N ATOM 20 CA SER A 3 11.389 -13.585 -2.185 1.00 0.00 C ATOM 21 C SER A 3 10.328 -14.192 -1.272 1.00 0.00 C ATOM 22 O SER A 3 10.447 -15.336 -0.837 1.00 0.00 O ATOM 23 CB SER A 3 11.111 -13.975 -3.638 1.00 0.00 C ATOM 24 OG SER A 3 9.855 -13.480 -4.067 1.00 0.00 O ATOM 0 H SER A 3 13.118 -14.756 -2.378 1.00 0.00 H new ATOM 0 HA SER A 3 11.346 -12.500 -2.092 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.899 -13.582 -4.280 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.131 -15.060 -3.737 1.00 0.00 H new ATOM 0 HG SER A 3 9.702 -13.741 -4.999 1.00 0.00 H new ATOM 30 N GLY A 4 9.288 -13.414 -0.985 1.00 0.00 N ATOM 31 CA GLY A 4 8.220 -13.890 -0.126 1.00 0.00 C ATOM 32 C GLY A 4 6.859 -13.379 -0.555 1.00 0.00 C ATOM 33 O GLY A 4 6.321 -12.449 0.046 1.00 0.00 O ATOM 0 H GLY A 4 9.167 -12.463 -1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.213 -14.980 -0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.416 -13.576 0.899 1.00 0.00 H new ATOM 37 N SER A 5 6.302 -13.986 -1.597 1.00 0.00 N ATOM 38 CA SER A 5 4.998 -13.583 -2.110 1.00 0.00 C ATOM 39 C SER A 5 4.091 -14.795 -2.300 1.00 0.00 C ATOM 40 O SER A 5 4.562 -15.927 -2.404 1.00 0.00 O ATOM 41 CB SER A 5 5.156 -12.837 -3.436 1.00 0.00 C ATOM 42 OG SER A 5 4.042 -11.997 -3.685 1.00 0.00 O ATOM 0 H SER A 5 6.733 -14.759 -2.103 1.00 0.00 H new ATOM 0 HA SER A 5 4.538 -12.917 -1.380 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.068 -12.240 -3.415 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.264 -13.554 -4.250 1.00 0.00 H new ATOM 0 HG SER A 5 4.168 -11.530 -4.537 1.00 0.00 H new ATOM 48 N SER A 6 2.785 -14.548 -2.344 1.00 0.00 N ATOM 49 CA SER A 6 1.810 -15.618 -2.517 1.00 0.00 C ATOM 50 C SER A 6 0.441 -15.052 -2.880 1.00 0.00 C ATOM 51 O SER A 6 0.064 -13.971 -2.429 1.00 0.00 O ATOM 52 CB SER A 6 1.707 -16.454 -1.241 1.00 0.00 C ATOM 53 OG SER A 6 1.450 -15.635 -0.113 1.00 0.00 O ATOM 0 H SER A 6 2.378 -13.616 -2.262 1.00 0.00 H new ATOM 0 HA SER A 6 2.148 -16.256 -3.334 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.911 -17.190 -1.348 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.634 -17.007 -1.089 1.00 0.00 H new ATOM 0 HG SER A 6 1.387 -16.194 0.690 1.00 0.00 H new ATOM 59 N GLY A 7 -0.300 -15.792 -3.700 1.00 0.00 N ATOM 60 CA GLY A 7 -1.620 -15.348 -4.111 1.00 0.00 C ATOM 61 C GLY A 7 -1.656 -13.870 -4.445 1.00 0.00 C ATOM 62 O GLY A 7 -0.684 -13.318 -4.961 1.00 0.00 O ATOM 0 H GLY A 7 -0.010 -16.690 -4.087 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.938 -15.922 -4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.334 -15.555 -3.314 1.00 0.00 H new ATOM 66 N THR A 8 -2.783 -13.227 -4.154 1.00 0.00 N ATOM 67 CA THR A 8 -2.944 -11.805 -4.430 1.00 0.00 C ATOM 68 C THR A 8 -3.648 -11.097 -3.278 1.00 0.00 C ATOM 69 O THR A 8 -4.263 -11.739 -2.427 1.00 0.00 O ATOM 70 CB THR A 8 -3.742 -11.571 -5.726 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.987 -12.276 -5.669 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.948 -12.029 -6.940 1.00 0.00 C ATOM 0 H THR A 8 -3.597 -13.669 -3.727 1.00 0.00 H new ATOM 0 HA THR A 8 -1.943 -11.391 -4.549 1.00 0.00 H new ATOM 0 HB THR A 8 -3.935 -10.502 -5.820 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.489 -12.121 -6.496 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.532 -11.854 -7.844 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.015 -11.469 -6.997 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.728 -13.093 -6.851 1.00 0.00 H new ATOM 80 N ALA A 9 -3.555 -9.772 -3.258 1.00 0.00 N ATOM 81 CA ALA A 9 -4.186 -8.977 -2.211 1.00 0.00 C ATOM 82 C ALA A 9 -5.706 -9.049 -2.309 1.00 0.00 C ATOM 83 O ALA A 9 -6.297 -8.578 -3.280 1.00 0.00 O ATOM 84 CB ALA A 9 -3.718 -7.532 -2.291 1.00 0.00 C ATOM 0 H ALA A 9 -3.049 -9.226 -3.955 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.890 -9.390 -1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.197 -6.950 -1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.636 -7.492 -2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.985 -7.116 -3.263 1.00 0.00 H new ATOM 90 N GLU A 10 -6.332 -9.643 -1.298 1.00 0.00 N ATOM 91 CA GLU A 10 -7.784 -9.778 -1.272 1.00 0.00 C ATOM 92 C GLU A 10 -8.457 -8.523 -1.821 1.00 0.00 C ATOM 93 O GLU A 10 -9.579 -8.575 -2.325 1.00 0.00 O ATOM 94 CB GLU A 10 -8.269 -10.047 0.154 1.00 0.00 C ATOM 95 CG GLU A 10 -7.372 -9.449 1.225 1.00 0.00 C ATOM 96 CD GLU A 10 -7.988 -9.521 2.608 1.00 0.00 C ATOM 97 OE1 GLU A 10 -8.775 -10.457 2.860 1.00 0.00 O ATOM 98 OE2 GLU A 10 -7.682 -8.640 3.440 1.00 0.00 O ATOM 0 H GLU A 10 -5.857 -10.038 -0.487 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.055 -10.622 -1.906 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.275 -9.644 0.268 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.337 -11.124 0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.417 -9.974 1.229 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.162 -8.408 0.978 1.00 0.00 H new ATOM 105 N LYS A 11 -7.763 -7.394 -1.718 1.00 0.00 N ATOM 106 CA LYS A 11 -8.290 -6.124 -2.204 1.00 0.00 C ATOM 107 C LYS A 11 -7.838 -5.860 -3.636 1.00 0.00 C ATOM 108 O LYS A 11 -6.784 -6.320 -4.075 1.00 0.00 O ATOM 109 CB LYS A 11 -7.837 -4.979 -1.295 1.00 0.00 C ATOM 110 CG LYS A 11 -8.213 -5.176 0.164 1.00 0.00 C ATOM 111 CD LYS A 11 -9.597 -5.786 0.306 1.00 0.00 C ATOM 112 CE LYS A 11 -10.672 -4.868 -0.256 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.009 -5.153 0.335 1.00 0.00 N ATOM 0 H LYS A 11 -6.834 -7.333 -1.302 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.378 -6.182 -2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.755 -4.872 -1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.276 -4.047 -1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.479 -5.822 0.646 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.182 -4.217 0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.628 -6.744 -0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.801 -5.986 1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.402 -3.830 -0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.721 -4.986 -1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.714 -4.507 -0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.278 -6.136 0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.970 -5.016 1.365 1.00 0.00 H new ATOM 127 N PRO A 12 -8.652 -5.100 -4.384 1.00 0.00 N ATOM 128 CA PRO A 12 -8.355 -4.755 -5.777 1.00 0.00 C ATOM 129 C PRO A 12 -7.181 -3.789 -5.898 1.00 0.00 C ATOM 130 O PRO A 12 -6.455 -3.800 -6.892 1.00 0.00 O ATOM 131 CB PRO A 12 -9.646 -4.090 -6.261 1.00 0.00 C ATOM 132 CG PRO A 12 -10.284 -3.557 -5.025 1.00 0.00 C ATOM 133 CD PRO A 12 -9.925 -4.518 -3.926 1.00 0.00 C ATOM 0 HA PRO A 12 -8.065 -5.629 -6.360 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.437 -3.293 -6.974 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.295 -4.806 -6.765 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.921 -2.554 -4.800 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.365 -3.486 -5.143 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.813 -4.010 -2.968 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.691 -5.282 -3.794 1.00 0.00 H new ATOM 141 N PHE A 13 -7.001 -2.954 -4.880 1.00 0.00 N ATOM 142 CA PHE A 13 -5.915 -1.981 -4.872 1.00 0.00 C ATOM 143 C PHE A 13 -4.709 -2.517 -4.106 1.00 0.00 C ATOM 144 O PHE A 13 -4.857 -3.186 -3.083 1.00 0.00 O ATOM 145 CB PHE A 13 -6.385 -0.665 -4.249 1.00 0.00 C ATOM 146 CG PHE A 13 -7.702 -0.183 -4.788 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.753 0.597 -5.932 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.888 -0.510 -4.150 1.00 0.00 C ATOM 149 CE1 PHE A 13 -8.963 1.042 -6.430 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.101 -0.068 -4.644 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.138 0.710 -5.785 1.00 0.00 C ATOM 0 H PHE A 13 -7.593 -2.932 -4.050 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.616 -1.800 -5.904 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.468 -0.792 -3.170 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.629 0.100 -4.422 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.837 0.860 -6.440 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.864 -1.117 -3.257 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.990 1.649 -7.323 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.019 -0.331 -4.139 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.084 1.058 -6.172 1.00 0.00 H new ATOM 161 N ARG A 14 -3.516 -2.219 -4.610 1.00 0.00 N ATOM 162 CA ARG A 14 -2.284 -2.673 -3.975 1.00 0.00 C ATOM 163 C ARG A 14 -1.125 -1.738 -4.309 1.00 0.00 C ATOM 164 O ARG A 14 -0.985 -1.286 -5.445 1.00 0.00 O ATOM 165 CB ARG A 14 -1.949 -4.097 -4.421 1.00 0.00 C ATOM 166 CG ARG A 14 -0.823 -4.736 -3.625 1.00 0.00 C ATOM 167 CD ARG A 14 -0.268 -5.963 -4.332 1.00 0.00 C ATOM 168 NE ARG A 14 0.285 -5.636 -5.643 1.00 0.00 N ATOM 169 CZ ARG A 14 0.447 -6.526 -6.615 1.00 0.00 C ATOM 170 NH1 ARG A 14 0.100 -7.792 -6.424 1.00 0.00 N ATOM 171 NH2 ARG A 14 0.957 -6.152 -7.782 1.00 0.00 N ATOM 0 H ARG A 14 -3.376 -1.666 -5.455 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.437 -2.665 -2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.842 -4.716 -4.332 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.674 -4.083 -5.476 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.025 -4.009 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.188 -5.018 -2.637 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.507 -6.417 -3.715 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.059 -6.704 -4.447 1.00 0.00 H new ATOM 0 HE ARG A 14 0.562 -4.671 -5.822 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.292 -8.084 -5.529 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.225 -8.474 -7.172 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.225 -5.180 -7.933 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.081 -6.837 -8.528 1.00 0.00 H new ATOM 185 N CYS A 15 -0.296 -1.452 -3.310 1.00 0.00 N ATOM 186 CA CYS A 15 0.850 -0.571 -3.496 1.00 0.00 C ATOM 187 C CYS A 15 2.086 -1.366 -3.907 1.00 0.00 C ATOM 188 O CYS A 15 2.603 -2.174 -3.134 1.00 0.00 O ATOM 189 CB CYS A 15 1.135 0.207 -2.210 1.00 0.00 C ATOM 190 SG CYS A 15 2.566 1.329 -2.321 1.00 0.00 S ATOM 0 H CYS A 15 -0.397 -1.818 -2.363 1.00 0.00 H new ATOM 0 HA CYS A 15 0.611 0.133 -4.293 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.251 0.788 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.305 -0.502 -1.399 1.00 0.00 H new ATOM 195 N ASP A 16 2.555 -1.130 -5.127 1.00 0.00 N ATOM 196 CA ASP A 16 3.731 -1.823 -5.641 1.00 0.00 C ATOM 197 C ASP A 16 5.012 -1.165 -5.138 1.00 0.00 C ATOM 198 O ASP A 16 5.978 -1.007 -5.886 1.00 0.00 O ATOM 199 CB ASP A 16 3.715 -1.833 -7.170 1.00 0.00 C ATOM 200 CG ASP A 16 4.804 -2.712 -7.755 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.901 -3.887 -7.344 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.559 -2.224 -8.622 1.00 0.00 O ATOM 0 H ASP A 16 2.139 -0.464 -5.779 1.00 0.00 H new ATOM 0 HA ASP A 16 3.705 -2.851 -5.278 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.743 -2.183 -7.518 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.837 -0.814 -7.538 1.00 0.00 H new ATOM 207 N THR A 17 5.014 -0.781 -3.865 1.00 0.00 N ATOM 208 CA THR A 17 6.175 -0.138 -3.262 1.00 0.00 C ATOM 209 C THR A 17 6.510 -0.762 -1.913 1.00 0.00 C ATOM 210 O THR A 17 7.642 -1.184 -1.676 1.00 0.00 O ATOM 211 CB THR A 17 5.945 1.373 -3.073 1.00 0.00 C ATOM 212 OG1 THR A 17 5.380 1.935 -4.263 1.00 0.00 O ATOM 213 CG2 THR A 17 7.250 2.082 -2.743 1.00 0.00 C ATOM 0 H THR A 17 4.224 -0.904 -3.232 1.00 0.00 H new ATOM 0 HA THR A 17 7.010 -0.288 -3.946 1.00 0.00 H new ATOM 0 HB THR A 17 5.254 1.511 -2.242 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.404 1.961 -4.181 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.062 3.148 -2.614 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.664 1.672 -1.822 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.960 1.934 -3.557 1.00 0.00 H new ATOM 221 N CYS A 18 5.519 -0.819 -1.030 1.00 0.00 N ATOM 222 CA CYS A 18 5.707 -1.392 0.297 1.00 0.00 C ATOM 223 C CYS A 18 4.856 -2.646 0.475 1.00 0.00 C ATOM 224 O CYS A 18 4.745 -3.183 1.577 1.00 0.00 O ATOM 225 CB CYS A 18 5.353 -0.365 1.375 1.00 0.00 C ATOM 226 SG CYS A 18 3.641 0.250 1.281 1.00 0.00 S ATOM 0 H CYS A 18 4.576 -0.475 -1.210 1.00 0.00 H new ATOM 0 HA CYS A 18 6.756 -1.669 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.514 -0.813 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.036 0.480 1.295 1.00 0.00 H new ATOM 231 N ASP A 19 4.257 -3.107 -0.618 1.00 0.00 N ATOM 232 CA ASP A 19 3.417 -4.298 -0.584 1.00 0.00 C ATOM 233 C ASP A 19 2.195 -4.076 0.302 1.00 0.00 C ATOM 234 O ASP A 19 1.920 -4.864 1.208 1.00 0.00 O ATOM 235 CB ASP A 19 4.217 -5.499 -0.079 1.00 0.00 C ATOM 236 CG ASP A 19 3.420 -6.788 -0.128 1.00 0.00 C ATOM 237 OD1 ASP A 19 2.468 -6.867 -0.932 1.00 0.00 O ATOM 238 OD2 ASP A 19 3.748 -7.718 0.639 1.00 0.00 O ATOM 0 H ASP A 19 4.338 -2.674 -1.538 1.00 0.00 H new ATOM 0 HA ASP A 19 3.076 -4.500 -1.599 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.119 -5.610 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.538 -5.313 0.946 1.00 0.00 H new ATOM 243 N LYS A 20 1.465 -2.999 0.036 1.00 0.00 N ATOM 244 CA LYS A 20 0.272 -2.672 0.808 1.00 0.00 C ATOM 245 C LYS A 20 -0.985 -2.822 -0.042 1.00 0.00 C ATOM 246 O LYS A 20 -0.907 -3.116 -1.235 1.00 0.00 O ATOM 247 CB LYS A 20 0.366 -1.244 1.351 1.00 0.00 C ATOM 248 CG LYS A 20 0.981 -1.159 2.737 1.00 0.00 C ATOM 249 CD LYS A 20 0.679 0.174 3.400 1.00 0.00 C ATOM 250 CE LYS A 20 1.715 0.517 4.460 1.00 0.00 C ATOM 251 NZ LYS A 20 1.284 1.664 5.307 1.00 0.00 N ATOM 0 H LYS A 20 1.679 -2.336 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 20 0.209 -3.369 1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.958 -0.641 0.663 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.633 -0.808 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.598 -1.970 3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.060 -1.295 2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.655 0.960 2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.311 0.139 3.855 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.891 -0.354 5.091 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.662 0.758 3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.057 1.932 5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.043 2.473 4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.451 1.389 5.865 1.00 0.00 H new ATOM 265 N SER A 21 -2.142 -2.617 0.579 1.00 0.00 N ATOM 266 CA SER A 21 -3.416 -2.732 -0.121 1.00 0.00 C ATOM 267 C SER A 21 -4.491 -1.895 0.566 1.00 0.00 C ATOM 268 O SER A 21 -4.492 -1.747 1.788 1.00 0.00 O ATOM 269 CB SER A 21 -3.857 -4.195 -0.185 1.00 0.00 C ATOM 270 OG SER A 21 -3.700 -4.831 1.072 1.00 0.00 O ATOM 0 H SER A 21 -2.223 -2.370 1.565 1.00 0.00 H new ATOM 0 HA SER A 21 -3.280 -2.356 -1.135 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.900 -4.250 -0.496 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.271 -4.722 -0.938 1.00 0.00 H new ATOM 0 HG SER A 21 -3.990 -5.765 1.005 1.00 0.00 H new ATOM 276 N PHE A 22 -5.405 -1.349 -0.230 1.00 0.00 N ATOM 277 CA PHE A 22 -6.486 -0.525 0.300 1.00 0.00 C ATOM 278 C PHE A 22 -7.829 -0.948 -0.286 1.00 0.00 C ATOM 279 O PHE A 22 -7.885 -1.659 -1.290 1.00 0.00 O ATOM 280 CB PHE A 22 -6.226 0.952 -0.003 1.00 0.00 C ATOM 281 CG PHE A 22 -4.937 1.464 0.573 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.720 0.990 0.112 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.943 2.421 1.575 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.533 1.460 0.641 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.759 2.895 2.108 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.552 2.414 1.640 1.00 0.00 C ATOM 0 H PHE A 22 -5.419 -1.462 -1.244 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.521 -0.666 1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.215 1.097 -1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.051 1.546 0.389 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.698 0.245 -0.669 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.884 2.801 1.944 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.591 1.082 0.273 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.778 3.640 2.889 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.625 2.783 2.054 1.00 0.00 H new ATOM 296 N ARG A 23 -8.911 -0.506 0.348 1.00 0.00 N ATOM 297 CA ARG A 23 -10.254 -0.840 -0.109 1.00 0.00 C ATOM 298 C ARG A 23 -10.791 0.235 -1.050 1.00 0.00 C ATOM 299 O ARG A 23 -11.500 -0.065 -2.010 1.00 0.00 O ATOM 300 CB ARG A 23 -11.196 -1.003 1.085 1.00 0.00 C ATOM 301 CG ARG A 23 -10.697 -1.995 2.123 1.00 0.00 C ATOM 302 CD ARG A 23 -11.848 -2.626 2.890 1.00 0.00 C ATOM 303 NE ARG A 23 -12.336 -1.757 3.958 1.00 0.00 N ATOM 304 CZ ARG A 23 -11.784 -1.695 5.164 1.00 0.00 C ATOM 305 NH1 ARG A 23 -10.731 -2.446 5.454 1.00 0.00 N ATOM 306 NH2 ARG A 23 -12.284 -0.879 6.083 1.00 0.00 N ATOM 0 H ARG A 23 -8.883 0.084 1.179 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.201 -1.783 -0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.337 -0.033 1.561 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.173 -1.327 0.725 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.115 -2.775 1.632 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.028 -1.489 2.819 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.664 -2.848 2.202 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.523 -3.575 3.315 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.145 -1.166 3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.343 -3.074 4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.309 -2.396 6.381 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.093 -0.298 5.863 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.859 -0.832 7.009 1.00 0.00 H new ATOM 320 N GLN A 24 -10.447 1.487 -0.768 1.00 0.00 N ATOM 321 CA GLN A 24 -10.895 2.606 -1.588 1.00 0.00 C ATOM 322 C GLN A 24 -9.764 3.119 -2.474 1.00 0.00 C ATOM 323 O GLN A 24 -8.637 3.304 -2.014 1.00 0.00 O ATOM 324 CB GLN A 24 -11.419 3.738 -0.703 1.00 0.00 C ATOM 325 CG GLN A 24 -12.329 3.262 0.418 1.00 0.00 C ATOM 326 CD GLN A 24 -13.762 3.067 -0.036 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.181 3.612 -1.058 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.523 2.286 0.721 1.00 0.00 N ATOM 0 H GLN A 24 -9.859 1.752 0.022 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.703 2.253 -2.229 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.573 4.272 -0.271 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.962 4.451 -1.323 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.947 2.322 0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.305 3.986 1.232 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.135 1.854 1.560 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.496 2.118 0.464 1.00 0.00 H new ATOM 337 N ARG A 25 -10.073 3.347 -3.746 1.00 0.00 N ATOM 338 CA ARG A 25 -9.082 3.837 -4.697 1.00 0.00 C ATOM 339 C ARG A 25 -8.472 5.152 -4.217 1.00 0.00 C ATOM 340 O ARG A 25 -7.293 5.421 -4.447 1.00 0.00 O ATOM 341 CB ARG A 25 -9.718 4.031 -6.075 1.00 0.00 C ATOM 342 CG ARG A 25 -8.704 4.219 -7.192 1.00 0.00 C ATOM 343 CD ARG A 25 -9.378 4.258 -8.554 1.00 0.00 C ATOM 344 NE ARG A 25 -8.458 4.678 -9.608 1.00 0.00 N ATOM 345 CZ ARG A 25 -8.793 4.747 -10.892 1.00 0.00 C ATOM 346 NH1 ARG A 25 -10.021 4.427 -11.278 1.00 0.00 N ATOM 347 NH2 ARG A 25 -7.900 5.139 -11.792 1.00 0.00 N ATOM 0 H ARG A 25 -11.001 3.200 -4.142 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.289 3.093 -4.772 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.341 3.166 -6.303 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.376 4.899 -6.043 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.151 5.145 -7.031 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.978 3.406 -7.167 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.774 3.271 -8.791 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.226 4.942 -8.519 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.506 4.932 -9.344 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.710 4.127 -10.589 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.276 4.481 -12.264 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.955 5.388 -11.498 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.158 5.192 -12.777 1.00 0.00 H new ATOM 361 N SER A 26 -9.284 5.966 -3.550 1.00 0.00 N ATOM 362 CA SER A 26 -8.826 7.254 -3.042 1.00 0.00 C ATOM 363 C SER A 26 -7.880 7.066 -1.860 1.00 0.00 C ATOM 364 O SER A 26 -7.146 7.981 -1.487 1.00 0.00 O ATOM 365 CB SER A 26 -10.020 8.114 -2.624 1.00 0.00 C ATOM 366 OG SER A 26 -9.591 9.329 -2.032 1.00 0.00 O ATOM 0 H SER A 26 -10.262 5.757 -3.349 1.00 0.00 H new ATOM 0 HA SER A 26 -8.284 7.761 -3.841 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.640 8.329 -3.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.641 7.562 -1.919 1.00 0.00 H new ATOM 0 HG SER A 26 -10.373 9.861 -1.775 1.00 0.00 H new ATOM 372 N ALA A 27 -7.905 5.873 -1.275 1.00 0.00 N ATOM 373 CA ALA A 27 -7.049 5.564 -0.136 1.00 0.00 C ATOM 374 C ALA A 27 -5.657 5.141 -0.594 1.00 0.00 C ATOM 375 O ALA A 27 -4.657 5.458 0.052 1.00 0.00 O ATOM 376 CB ALA A 27 -7.680 4.473 0.717 1.00 0.00 C ATOM 0 H ALA A 27 -8.508 5.105 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.946 6.467 0.466 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.030 4.252 1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.650 4.812 1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.812 3.573 0.117 1.00 0.00 H new ATOM 382 N LEU A 28 -5.599 4.425 -1.711 1.00 0.00 N ATOM 383 CA LEU A 28 -4.329 3.958 -2.256 1.00 0.00 C ATOM 384 C LEU A 28 -3.684 5.030 -3.128 1.00 0.00 C ATOM 385 O LEU A 28 -2.495 5.318 -2.997 1.00 0.00 O ATOM 386 CB LEU A 28 -4.540 2.680 -3.070 1.00 0.00 C ATOM 387 CG LEU A 28 -3.478 2.376 -4.128 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.374 1.510 -3.541 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.107 1.695 -5.335 1.00 0.00 C ATOM 0 H LEU A 28 -6.417 4.155 -2.257 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.660 3.744 -1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.589 1.837 -2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.509 2.744 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.038 3.318 -4.456 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.627 1.304 -4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.904 2.034 -2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.798 0.571 -3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.337 1.486 -6.077 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.573 0.760 -5.023 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.862 2.350 -5.770 1.00 0.00 H new ATOM 401 N ASN A 29 -4.477 5.619 -4.017 1.00 0.00 N ATOM 402 CA ASN A 29 -3.983 6.662 -4.909 1.00 0.00 C ATOM 403 C ASN A 29 -3.262 7.753 -4.125 1.00 0.00 C ATOM 404 O ASN A 29 -2.375 8.426 -4.650 1.00 0.00 O ATOM 405 CB ASN A 29 -5.140 7.270 -5.706 1.00 0.00 C ATOM 406 CG ASN A 29 -5.402 6.528 -7.002 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.662 5.615 -7.369 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.460 6.919 -7.703 1.00 0.00 N ATOM 0 H ASN A 29 -5.464 5.392 -4.139 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.273 6.208 -5.600 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.043 7.260 -5.096 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.917 8.314 -5.927 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.687 6.458 -8.584 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.046 7.681 -7.360 1.00 0.00 H new ATOM 415 N SER A 30 -3.648 7.922 -2.864 1.00 0.00 N ATOM 416 CA SER A 30 -3.041 8.934 -2.008 1.00 0.00 C ATOM 417 C SER A 30 -1.833 8.365 -1.268 1.00 0.00 C ATOM 418 O SER A 30 -0.819 9.043 -1.098 1.00 0.00 O ATOM 419 CB SER A 30 -4.065 9.464 -1.003 1.00 0.00 C ATOM 420 OG SER A 30 -4.782 10.563 -1.538 1.00 0.00 O ATOM 0 H SER A 30 -4.378 7.371 -2.413 1.00 0.00 H new ATOM 0 HA SER A 30 -2.705 9.756 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.760 8.669 -0.733 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.557 9.768 -0.087 1.00 0.00 H new ATOM 0 HG SER A 30 -5.431 10.883 -0.877 1.00 0.00 H new ATOM 426 N HIS A 31 -1.950 7.116 -0.830 1.00 0.00 N ATOM 427 CA HIS A 31 -0.869 6.454 -0.108 1.00 0.00 C ATOM 428 C HIS A 31 0.383 6.357 -0.976 1.00 0.00 C ATOM 429 O HIS A 31 1.501 6.521 -0.488 1.00 0.00 O ATOM 430 CB HIS A 31 -1.304 5.058 0.338 1.00 0.00 C ATOM 431 CG HIS A 31 -0.166 4.184 0.767 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.337 4.179 2.050 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.567 3.282 0.074 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.331 3.313 2.128 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.491 2.754 0.942 1.00 0.00 N ATOM 0 H HIS A 31 -2.782 6.542 -0.962 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.634 7.051 0.773 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.010 5.153 1.163 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.835 4.573 -0.481 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.005 4.755 2.820 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.448 3.025 -0.968 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.914 3.098 3.011 1.00 0.00 H new ATOM 443 N ARG A 32 0.186 6.088 -2.262 1.00 0.00 N ATOM 444 CA ARG A 32 1.299 5.966 -3.196 1.00 0.00 C ATOM 445 C ARG A 32 2.092 7.268 -3.269 1.00 0.00 C ATOM 446 O ARG A 32 3.277 7.266 -3.600 1.00 0.00 O ATOM 447 CB ARG A 32 0.786 5.591 -4.588 1.00 0.00 C ATOM 448 CG ARG A 32 0.008 4.285 -4.618 1.00 0.00 C ATOM 449 CD ARG A 32 0.149 3.585 -5.961 1.00 0.00 C ATOM 450 NE ARG A 32 1.538 3.250 -6.261 1.00 0.00 N ATOM 451 CZ ARG A 32 1.897 2.302 -7.120 1.00 0.00 C ATOM 452 NH1 ARG A 32 0.973 1.600 -7.762 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.182 2.056 -7.340 1.00 0.00 N ATOM 0 H ARG A 32 -0.734 5.950 -2.681 1.00 0.00 H new ATOM 0 HA ARG A 32 1.959 5.177 -2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.148 6.393 -4.959 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.633 5.516 -5.270 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.366 3.629 -3.825 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.045 4.483 -4.418 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.451 2.675 -5.960 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.247 4.227 -6.748 1.00 0.00 H new ATOM 0 HE ARG A 32 2.273 3.773 -5.785 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.016 1.787 -7.597 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.251 0.873 -8.421 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.896 2.595 -6.849 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.456 1.328 -8.000 1.00 0.00 H new ATOM 467 N MET A 33 1.429 8.377 -2.958 1.00 0.00 N ATOM 468 CA MET A 33 2.073 9.685 -2.988 1.00 0.00 C ATOM 469 C MET A 33 3.201 9.759 -1.964 1.00 0.00 C ATOM 470 O MET A 33 4.282 10.272 -2.254 1.00 0.00 O ATOM 471 CB MET A 33 1.048 10.788 -2.715 1.00 0.00 C ATOM 472 CG MET A 33 -0.101 10.809 -3.710 1.00 0.00 C ATOM 473 SD MET A 33 -0.835 12.446 -3.887 1.00 0.00 S ATOM 474 CE MET A 33 -2.410 12.201 -3.069 1.00 0.00 C ATOM 0 H MET A 33 0.447 8.396 -2.683 1.00 0.00 H new ATOM 0 HA MET A 33 2.497 9.831 -3.981 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.646 10.658 -1.710 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.552 11.754 -2.734 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.258 10.469 -4.681 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.868 10.104 -3.389 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.913 13.161 -2.954 1.00 0.00 H new ATOM 0 HE2 MET A 33 -3.031 11.535 -3.668 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.245 11.758 -2.087 1.00 0.00 H new ATOM 484 N ILE A 34 2.943 9.244 -0.767 1.00 0.00 N ATOM 485 CA ILE A 34 3.938 9.251 0.298 1.00 0.00 C ATOM 486 C ILE A 34 5.253 8.642 -0.174 1.00 0.00 C ATOM 487 O ILE A 34 6.323 8.971 0.341 1.00 0.00 O ATOM 488 CB ILE A 34 3.443 8.480 1.536 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.746 6.987 1.389 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.952 8.705 1.740 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.910 6.109 2.293 1.00 0.00 C ATOM 0 H ILE A 34 2.053 8.817 -0.510 1.00 0.00 H new ATOM 0 HA ILE A 34 4.101 10.294 0.571 1.00 0.00 H new ATOM 0 HB ILE A 34 3.971 8.855 2.413 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.579 6.691 0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.801 6.816 1.604 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.618 8.153 2.619 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.761 9.768 1.885 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.408 8.355 0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.178 5.064 2.135 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.094 6.378 3.333 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.854 6.251 2.063 1.00 0.00 H new ATOM 503 N HIS A 35 5.168 7.752 -1.158 1.00 0.00 N ATOM 504 CA HIS A 35 6.353 7.098 -1.702 1.00 0.00 C ATOM 505 C HIS A 35 7.001 7.959 -2.781 1.00 0.00 C ATOM 506 O HIS A 35 8.183 7.801 -3.090 1.00 0.00 O ATOM 507 CB HIS A 35 5.987 5.729 -2.277 1.00 0.00 C ATOM 508 CG HIS A 35 5.414 4.787 -1.263 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.986 4.573 -0.026 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.312 4.003 -1.306 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.262 3.696 0.646 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.240 3.334 -0.109 1.00 0.00 N ATOM 0 H HIS A 35 4.291 7.467 -1.595 1.00 0.00 H new ATOM 0 HA HIS A 35 7.068 6.964 -0.891 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.266 5.864 -3.084 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.877 5.279 -2.717 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.836 5.022 0.316 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.618 3.919 -2.129 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.470 3.336 1.643 1.00 0.00 H new ATOM 520 N THR A 36 6.220 8.870 -3.353 1.00 0.00 N ATOM 521 CA THR A 36 6.718 9.755 -4.399 1.00 0.00 C ATOM 522 C THR A 36 7.390 10.987 -3.804 1.00 0.00 C ATOM 523 O THR A 36 7.178 12.107 -4.267 1.00 0.00 O ATOM 524 CB THR A 36 5.584 10.207 -5.339 1.00 0.00 C ATOM 525 OG1 THR A 36 4.682 11.071 -4.639 1.00 0.00 O ATOM 526 CG2 THR A 36 4.823 9.008 -5.885 1.00 0.00 C ATOM 0 H THR A 36 5.240 9.014 -3.110 1.00 0.00 H new ATOM 0 HA THR A 36 7.451 9.186 -4.972 1.00 0.00 H new ATOM 0 HB THR A 36 6.029 10.747 -6.175 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.574 10.754 -3.718 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.027 9.352 -6.546 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.506 8.367 -6.442 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.390 8.445 -5.058 1.00 0.00 H new ATOM 534 N GLY A 37 8.204 10.772 -2.774 1.00 0.00 N ATOM 535 CA GLY A 37 8.896 11.875 -2.133 1.00 0.00 C ATOM 536 C GLY A 37 10.314 11.517 -1.736 1.00 0.00 C ATOM 537 O GLY A 37 11.272 11.966 -2.363 1.00 0.00 O ATOM 0 H GLY A 37 8.396 9.854 -2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.916 12.730 -2.809 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.341 12.183 -1.247 1.00 0.00 H new ATOM 541 N GLU A 38 10.447 10.707 -0.690 1.00 0.00 N ATOM 542 CA GLU A 38 11.760 10.292 -0.209 1.00 0.00 C ATOM 543 C GLU A 38 12.578 9.664 -1.333 1.00 0.00 C ATOM 544 O GLU A 38 12.100 9.519 -2.458 1.00 0.00 O ATOM 545 CB GLU A 38 11.614 9.299 0.946 1.00 0.00 C ATOM 546 CG GLU A 38 11.400 9.962 2.296 1.00 0.00 C ATOM 547 CD GLU A 38 12.703 10.338 2.974 1.00 0.00 C ATOM 548 OE1 GLU A 38 13.420 11.210 2.439 1.00 0.00 O ATOM 549 OE2 GLU A 38 13.007 9.760 4.039 1.00 0.00 O ATOM 0 H GLU A 38 9.663 10.326 -0.160 1.00 0.00 H new ATOM 0 HA GLU A 38 12.285 11.179 0.147 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.774 8.636 0.739 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.508 8.677 0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.792 10.857 2.165 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.839 9.287 2.943 1.00 0.00 H new ATOM 556 N LYS A 39 13.815 9.294 -1.021 1.00 0.00 N ATOM 557 CA LYS A 39 14.702 8.681 -2.003 1.00 0.00 C ATOM 558 C LYS A 39 15.010 7.235 -1.630 1.00 0.00 C ATOM 559 O LYS A 39 16.138 6.886 -1.279 1.00 0.00 O ATOM 560 CB LYS A 39 16.003 9.479 -2.114 1.00 0.00 C ATOM 561 CG LYS A 39 16.676 9.734 -0.777 1.00 0.00 C ATOM 562 CD LYS A 39 18.088 10.267 -0.956 1.00 0.00 C ATOM 563 CE LYS A 39 19.013 9.211 -1.542 1.00 0.00 C ATOM 564 NZ LYS A 39 18.999 9.227 -3.031 1.00 0.00 N ATOM 0 H LYS A 39 14.227 9.408 -0.095 1.00 0.00 H new ATOM 0 HA LYS A 39 14.195 8.688 -2.968 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.695 8.942 -2.763 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.793 10.435 -2.594 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.087 10.448 -0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.706 8.809 -0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.069 11.139 -1.610 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.477 10.599 0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.029 9.381 -1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.711 8.226 -1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.632 8.320 -3.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.389 10.001 -3.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.966 9.371 -3.386 1.00 0.00 H new ATOM 578 N PRO A 40 13.987 6.372 -1.707 1.00 0.00 N ATOM 579 CA PRO A 40 14.125 4.949 -1.383 1.00 0.00 C ATOM 580 C PRO A 40 14.964 4.199 -2.413 1.00 0.00 C ATOM 581 O PRO A 40 15.303 4.741 -3.464 1.00 0.00 O ATOM 582 CB PRO A 40 12.681 4.440 -1.396 1.00 0.00 C ATOM 583 CG PRO A 40 11.957 5.378 -2.299 1.00 0.00 C ATOM 584 CD PRO A 40 12.616 6.718 -2.118 1.00 0.00 C ATOM 0 HA PRO A 40 14.637 4.795 -0.433 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.626 3.415 -1.763 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.251 4.443 -0.394 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.021 5.049 -3.336 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.898 5.426 -2.044 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.608 7.298 -3.041 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.109 7.316 -1.361 1.00 0.00 H new ATOM 592 N SER A 41 15.293 2.949 -2.103 1.00 0.00 N ATOM 593 CA SER A 41 16.095 2.125 -3.001 1.00 0.00 C ATOM 594 C SER A 41 15.241 1.567 -4.134 1.00 0.00 C ATOM 595 O SER A 41 14.805 0.418 -4.091 1.00 0.00 O ATOM 596 CB SER A 41 16.749 0.978 -2.227 1.00 0.00 C ATOM 597 OG SER A 41 17.774 1.457 -1.374 1.00 0.00 O ATOM 0 H SER A 41 15.017 2.485 -1.238 1.00 0.00 H new ATOM 0 HA SER A 41 16.874 2.753 -3.433 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.995 0.457 -1.637 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.164 0.253 -2.927 1.00 0.00 H new ATOM 0 HG SER A 41 18.175 0.705 -0.890 1.00 0.00 H new ATOM 603 N GLY A 42 15.005 2.392 -5.151 1.00 0.00 N ATOM 604 CA GLY A 42 14.204 1.964 -6.283 1.00 0.00 C ATOM 605 C GLY A 42 13.491 3.119 -6.957 1.00 0.00 C ATOM 606 O GLY A 42 12.324 3.401 -6.683 1.00 0.00 O ATOM 0 H GLY A 42 15.354 3.348 -5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.844 1.463 -7.009 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.469 1.232 -5.948 1.00 0.00 H new ATOM 610 N PRO A 43 14.200 3.810 -7.862 1.00 0.00 N ATOM 611 CA PRO A 43 13.647 4.953 -8.595 1.00 0.00 C ATOM 612 C PRO A 43 12.584 4.535 -9.604 1.00 0.00 C ATOM 613 O PRO A 43 12.651 3.447 -10.177 1.00 0.00 O ATOM 614 CB PRO A 43 14.867 5.536 -9.314 1.00 0.00 C ATOM 615 CG PRO A 43 15.808 4.390 -9.453 1.00 0.00 C ATOM 616 CD PRO A 43 15.595 3.530 -8.238 1.00 0.00 C ATOM 0 HA PRO A 43 13.147 5.659 -7.932 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.595 5.945 -10.287 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.314 6.348 -8.740 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.609 3.830 -10.367 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.840 4.737 -9.510 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.747 2.474 -8.462 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.287 3.789 -7.436 1.00 0.00 H new ATOM 624 N SER A 44 11.602 5.405 -9.818 1.00 0.00 N ATOM 625 CA SER A 44 10.522 5.124 -10.757 1.00 0.00 C ATOM 626 C SER A 44 10.236 6.338 -11.635 1.00 0.00 C ATOM 627 O SER A 44 10.913 7.362 -11.539 1.00 0.00 O ATOM 628 CB SER A 44 9.255 4.717 -10.002 1.00 0.00 C ATOM 629 OG SER A 44 8.948 5.650 -8.981 1.00 0.00 O ATOM 0 H SER A 44 11.532 6.311 -9.354 1.00 0.00 H new ATOM 0 HA SER A 44 10.836 4.300 -11.398 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.419 4.647 -10.698 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.390 3.727 -9.566 1.00 0.00 H new ATOM 0 HG SER A 44 8.133 5.368 -8.515 1.00 0.00 H new ATOM 635 N SER A 45 9.228 6.216 -12.493 1.00 0.00 N ATOM 636 CA SER A 45 8.853 7.301 -13.392 1.00 0.00 C ATOM 637 C SER A 45 10.010 7.663 -14.318 1.00 0.00 C ATOM 638 O SER A 45 10.301 8.838 -14.537 1.00 0.00 O ATOM 639 CB SER A 45 8.423 8.531 -12.590 1.00 0.00 C ATOM 640 OG SER A 45 7.928 9.548 -13.443 1.00 0.00 O ATOM 0 H SER A 45 8.656 5.376 -12.584 1.00 0.00 H new ATOM 0 HA SER A 45 8.015 6.962 -14.001 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.654 8.249 -11.870 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.270 8.911 -12.019 1.00 0.00 H new ATOM 0 HG SER A 45 8.595 9.750 -14.132 1.00 0.00 H new ATOM 646 N GLY A 46 10.667 6.642 -14.861 1.00 0.00 N ATOM 647 CA GLY A 46 11.785 6.872 -15.758 1.00 0.00 C ATOM 648 C GLY A 46 11.922 5.784 -16.804 1.00 0.00 C ATOM 649 O GLY A 46 12.811 4.943 -16.682 1.00 0.00 O ATOM 0 H GLY A 46 10.445 5.660 -14.696 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.657 7.834 -16.254 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.706 6.932 -15.178 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 181 3.060 1.846 -0.102 1.00 0.00 ZN