USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 321 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 -45:sc= 0.886 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 168:sc=-0.00606 (180deg=-0.154) USER MOD Single : A 24 GLN : amide:sc= -0.0673 K(o=-0.067,f=-1.8!) USER MOD Single : A 25 ASN : amide:sc= -1.48 K(o=-1.5,f=-2.7!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0501 X(o=-0.05,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.952 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 4:sc= 1 USER MOD Single : A 44 SER OG : rot 2:sc= 0.599! USER MOD Single : A 45 SER OG : rot 180:sc= -0.0618 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.750 -5.946 -18.386 1.00 0.00 N ATOM 2 CA GLY A 1 3.622 -6.934 -17.779 1.00 0.00 C ATOM 3 C GLY A 1 3.751 -6.752 -16.280 1.00 0.00 C ATOM 4 O GLY A 1 3.961 -5.638 -15.799 1.00 0.00 O ATOM 0 H1 GLY A 1 2.695 -6.114 -19.411 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.799 -6.021 -17.972 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.130 -4.994 -18.211 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.236 -7.932 -17.989 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.610 -6.871 -18.236 1.00 0.00 H new ATOM 8 N SER A 2 3.622 -7.848 -15.538 1.00 0.00 N ATOM 9 CA SER A 2 3.720 -7.803 -14.084 1.00 0.00 C ATOM 10 C SER A 2 4.866 -8.679 -13.589 1.00 0.00 C ATOM 11 O SER A 2 5.043 -9.807 -14.049 1.00 0.00 O ATOM 12 CB SER A 2 2.404 -8.258 -13.449 1.00 0.00 C ATOM 13 OG SER A 2 2.429 -8.082 -12.043 1.00 0.00 O ATOM 0 H SER A 2 3.449 -8.778 -15.920 1.00 0.00 H new ATOM 0 HA SER A 2 3.921 -6.773 -13.790 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.576 -7.691 -13.875 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.227 -9.307 -13.684 1.00 0.00 H new ATOM 0 HG SER A 2 1.577 -8.378 -11.661 1.00 0.00 H new ATOM 19 N SER A 3 5.643 -8.151 -12.648 1.00 0.00 N ATOM 20 CA SER A 3 6.775 -8.883 -12.093 1.00 0.00 C ATOM 21 C SER A 3 6.775 -8.808 -10.569 1.00 0.00 C ATOM 22 O SER A 3 7.820 -8.625 -9.945 1.00 0.00 O ATOM 23 CB SER A 3 8.090 -8.324 -12.642 1.00 0.00 C ATOM 24 OG SER A 3 8.128 -8.409 -14.056 1.00 0.00 O ATOM 0 H SER A 3 5.509 -7.220 -12.255 1.00 0.00 H new ATOM 0 HA SER A 3 6.681 -9.928 -12.389 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.204 -7.285 -12.334 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.929 -8.876 -12.218 1.00 0.00 H new ATOM 0 HG SER A 3 8.977 -8.044 -14.383 1.00 0.00 H new ATOM 30 N GLY A 4 5.594 -8.951 -9.975 1.00 0.00 N ATOM 31 CA GLY A 4 5.479 -8.897 -8.530 1.00 0.00 C ATOM 32 C GLY A 4 5.586 -10.265 -7.888 1.00 0.00 C ATOM 33 O GLY A 4 6.261 -10.431 -6.872 1.00 0.00 O ATOM 0 H GLY A 4 4.715 -9.103 -10.469 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.260 -8.250 -8.131 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.523 -8.447 -8.261 1.00 0.00 H new ATOM 37 N SER A 5 4.916 -11.249 -8.480 1.00 0.00 N ATOM 38 CA SER A 5 4.935 -12.610 -7.957 1.00 0.00 C ATOM 39 C SER A 5 4.840 -12.607 -6.434 1.00 0.00 C ATOM 40 O SER A 5 5.534 -13.365 -5.756 1.00 0.00 O ATOM 41 CB SER A 5 6.209 -13.332 -8.398 1.00 0.00 C ATOM 42 OG SER A 5 6.229 -14.668 -7.926 1.00 0.00 O ATOM 0 H SER A 5 4.353 -11.129 -9.322 1.00 0.00 H new ATOM 0 HA SER A 5 4.070 -13.139 -8.358 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.275 -13.327 -9.486 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.082 -12.798 -8.023 1.00 0.00 H new ATOM 0 HG SER A 5 5.957 -14.686 -6.985 1.00 0.00 H new ATOM 48 N SER A 6 3.975 -11.749 -5.903 1.00 0.00 N ATOM 49 CA SER A 6 3.791 -11.644 -4.460 1.00 0.00 C ATOM 50 C SER A 6 3.136 -12.904 -3.902 1.00 0.00 C ATOM 51 O SER A 6 3.656 -13.532 -2.981 1.00 0.00 O ATOM 52 CB SER A 6 2.938 -10.420 -4.121 1.00 0.00 C ATOM 53 OG SER A 6 3.542 -9.230 -4.598 1.00 0.00 O ATOM 0 H SER A 6 3.391 -11.117 -6.450 1.00 0.00 H new ATOM 0 HA SER A 6 4.773 -11.532 -4.001 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.947 -10.530 -4.561 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.802 -10.355 -3.041 1.00 0.00 H new ATOM 0 HG SER A 6 2.977 -8.462 -4.370 1.00 0.00 H new ATOM 59 N GLY A 7 1.990 -13.269 -4.470 1.00 0.00 N ATOM 60 CA GLY A 7 1.282 -14.452 -4.017 1.00 0.00 C ATOM 61 C GLY A 7 -0.207 -14.212 -3.860 1.00 0.00 C ATOM 62 O GLY A 7 -1.023 -15.010 -4.320 1.00 0.00 O ATOM 0 H GLY A 7 1.540 -12.767 -5.235 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.443 -15.263 -4.728 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.697 -14.777 -3.063 1.00 0.00 H new ATOM 66 N SER A 8 -0.561 -13.109 -3.207 1.00 0.00 N ATOM 67 CA SER A 8 -1.962 -12.769 -2.986 1.00 0.00 C ATOM 68 C SER A 8 -2.524 -11.985 -4.168 1.00 0.00 C ATOM 69 O SER A 8 -1.776 -11.474 -5.000 1.00 0.00 O ATOM 70 CB SER A 8 -2.113 -11.954 -1.700 1.00 0.00 C ATOM 71 OG SER A 8 -1.451 -10.706 -1.807 1.00 0.00 O ATOM 0 H SER A 8 0.102 -12.436 -2.822 1.00 0.00 H new ATOM 0 HA SER A 8 -2.525 -13.697 -2.888 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.170 -11.792 -1.491 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.704 -12.515 -0.860 1.00 0.00 H new ATOM 0 HG SER A 8 -1.564 -10.203 -0.973 1.00 0.00 H new ATOM 77 N GLY A 9 -3.849 -11.895 -4.233 1.00 0.00 N ATOM 78 CA GLY A 9 -4.490 -11.172 -5.316 1.00 0.00 C ATOM 79 C GLY A 9 -5.993 -11.077 -5.140 1.00 0.00 C ATOM 80 O GLY A 9 -6.753 -11.611 -5.946 1.00 0.00 O ATOM 0 H GLY A 9 -4.489 -12.309 -3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.070 -10.168 -5.377 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.269 -11.668 -6.261 1.00 0.00 H new ATOM 84 N GLU A 10 -6.421 -10.396 -4.081 1.00 0.00 N ATOM 85 CA GLU A 10 -7.843 -10.236 -3.801 1.00 0.00 C ATOM 86 C GLU A 10 -8.186 -8.771 -3.546 1.00 0.00 C ATOM 87 O GLU A 10 -9.190 -8.260 -4.043 1.00 0.00 O ATOM 88 CB GLU A 10 -8.246 -11.084 -2.593 1.00 0.00 C ATOM 89 CG GLU A 10 -9.718 -11.459 -2.577 1.00 0.00 C ATOM 90 CD GLU A 10 -10.108 -12.237 -1.335 1.00 0.00 C ATOM 91 OE1 GLU A 10 -9.217 -12.863 -0.723 1.00 0.00 O ATOM 92 OE2 GLU A 10 -11.304 -12.221 -0.975 1.00 0.00 O ATOM 0 H GLU A 10 -5.804 -9.947 -3.404 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.400 -10.574 -4.675 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.647 -11.995 -2.583 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.009 -10.537 -1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.321 -10.553 -2.638 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.947 -12.054 -3.461 1.00 0.00 H new ATOM 99 N LYS A 11 -7.345 -8.100 -2.767 1.00 0.00 N ATOM 100 CA LYS A 11 -7.556 -6.694 -2.444 1.00 0.00 C ATOM 101 C LYS A 11 -7.814 -5.879 -3.708 1.00 0.00 C ATOM 102 O LYS A 11 -7.160 -6.059 -4.736 1.00 0.00 O ATOM 103 CB LYS A 11 -6.342 -6.132 -1.701 1.00 0.00 C ATOM 104 CG LYS A 11 -6.335 -6.454 -0.217 1.00 0.00 C ATOM 105 CD LYS A 11 -5.762 -7.836 0.051 1.00 0.00 C ATOM 106 CE LYS A 11 -5.638 -8.108 1.542 1.00 0.00 C ATOM 107 NZ LYS A 11 -4.708 -9.237 1.824 1.00 0.00 N ATOM 0 H LYS A 11 -6.510 -8.508 -2.347 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.433 -6.622 -1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.433 -6.528 -2.155 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.317 -5.050 -1.830 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.748 -5.706 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.351 -6.399 0.173 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.402 -8.591 -0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.782 -7.922 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.282 -7.210 2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.622 -8.336 1.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.650 -9.391 2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.060 -10.100 1.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.763 -9.009 1.455 1.00 0.00 H new ATOM 121 N PRO A 12 -8.787 -4.959 -3.631 1.00 0.00 N ATOM 122 CA PRO A 12 -9.152 -4.097 -4.759 1.00 0.00 C ATOM 123 C PRO A 12 -8.071 -3.069 -5.076 1.00 0.00 C ATOM 124 O PRO A 12 -7.751 -2.828 -6.240 1.00 0.00 O ATOM 125 CB PRO A 12 -10.427 -3.401 -4.276 1.00 0.00 C ATOM 126 CG PRO A 12 -10.328 -3.419 -2.790 1.00 0.00 C ATOM 127 CD PRO A 12 -9.607 -4.690 -2.438 1.00 0.00 C ATOM 0 HA PRO A 12 -9.283 -4.665 -5.680 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.490 -2.381 -4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.319 -3.925 -4.620 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.784 -2.548 -2.425 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.317 -3.392 -2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.992 -4.569 -1.546 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.303 -5.504 -2.237 1.00 0.00 H new ATOM 135 N PHE A 13 -7.511 -2.465 -4.033 1.00 0.00 N ATOM 136 CA PHE A 13 -6.466 -1.462 -4.200 1.00 0.00 C ATOM 137 C PHE A 13 -5.082 -2.101 -4.125 1.00 0.00 C ATOM 138 O PHE A 13 -4.797 -2.888 -3.222 1.00 0.00 O ATOM 139 CB PHE A 13 -6.597 -0.375 -3.132 1.00 0.00 C ATOM 140 CG PHE A 13 -7.972 0.226 -3.053 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.353 1.233 -3.926 1.00 0.00 C ATOM 142 CD2 PHE A 13 -8.883 -0.216 -2.107 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.617 1.788 -3.857 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.148 0.335 -2.034 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.515 1.339 -2.909 1.00 0.00 C ATOM 0 H PHE A 13 -7.764 -2.653 -3.063 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.585 -1.010 -5.185 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.338 -0.798 -2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.875 0.415 -3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.654 1.588 -4.669 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.601 -1.000 -1.419 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.902 2.572 -4.543 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.850 -0.019 -1.293 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.503 1.772 -2.852 1.00 0.00 H new ATOM 155 N LYS A 14 -4.226 -1.757 -5.081 1.00 0.00 N ATOM 156 CA LYS A 14 -2.871 -2.294 -5.125 1.00 0.00 C ATOM 157 C LYS A 14 -1.873 -1.220 -5.547 1.00 0.00 C ATOM 158 O LYS A 14 -2.125 -0.457 -6.480 1.00 0.00 O ATOM 159 CB LYS A 14 -2.801 -3.478 -6.091 1.00 0.00 C ATOM 160 CG LYS A 14 -1.388 -3.972 -6.348 1.00 0.00 C ATOM 161 CD LYS A 14 -0.978 -5.036 -5.343 1.00 0.00 C ATOM 162 CE LYS A 14 0.124 -5.928 -5.894 1.00 0.00 C ATOM 163 NZ LYS A 14 -0.410 -6.951 -6.836 1.00 0.00 N ATOM 0 H LYS A 14 -4.447 -1.108 -5.836 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.609 -2.634 -4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.396 -4.298 -5.690 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.254 -3.189 -7.039 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.322 -4.379 -7.357 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.693 -3.134 -6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.636 -4.558 -4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.844 -5.645 -5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.866 -5.315 -6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.635 -6.425 -5.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.372 -7.539 -7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.099 -7.552 -6.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.876 -6.477 -7.636 1.00 0.00 H new ATOM 177 N CYS A 15 -0.740 -1.168 -4.856 1.00 0.00 N ATOM 178 CA CYS A 15 0.297 -0.189 -5.160 1.00 0.00 C ATOM 179 C CYS A 15 1.195 -0.681 -6.292 1.00 0.00 C ATOM 180 O CYS A 15 1.992 -1.601 -6.112 1.00 0.00 O ATOM 181 CB CYS A 15 1.139 0.096 -3.914 1.00 0.00 C ATOM 182 SG CYS A 15 2.086 1.650 -3.997 1.00 0.00 S ATOM 0 H CYS A 15 -0.516 -1.793 -4.081 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.190 0.732 -5.480 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.482 0.129 -3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.832 -0.731 -3.759 1.00 0.00 H new ATOM 187 N LYS A 16 1.059 -0.060 -7.458 1.00 0.00 N ATOM 188 CA LYS A 16 1.857 -0.431 -8.621 1.00 0.00 C ATOM 189 C LYS A 16 3.330 -0.104 -8.396 1.00 0.00 C ATOM 190 O LYS A 16 4.196 -0.556 -9.144 1.00 0.00 O ATOM 191 CB LYS A 16 1.347 0.294 -9.868 1.00 0.00 C ATOM 192 CG LYS A 16 1.549 1.799 -9.823 1.00 0.00 C ATOM 193 CD LYS A 16 0.503 2.527 -10.650 1.00 0.00 C ATOM 194 CE LYS A 16 0.861 2.526 -12.128 1.00 0.00 C ATOM 195 NZ LYS A 16 -0.159 3.238 -12.946 1.00 0.00 N ATOM 0 H LYS A 16 0.403 0.703 -7.623 1.00 0.00 H new ATOM 0 HA LYS A 16 1.760 -1.507 -8.769 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.857 -0.106 -10.744 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.285 0.082 -9.992 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.501 2.143 -8.790 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.544 2.045 -10.195 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.468 2.052 -10.510 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.410 3.554 -10.298 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.833 3.000 -12.267 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.955 1.498 -12.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.121 3.215 -13.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.081 2.771 -12.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.230 4.226 -12.629 1.00 0.00 H new ATOM 209 N GLU A 17 3.606 0.683 -7.361 1.00 0.00 N ATOM 210 CA GLU A 17 4.974 1.070 -7.039 1.00 0.00 C ATOM 211 C GLU A 17 5.698 -0.055 -6.304 1.00 0.00 C ATOM 212 O GLU A 17 6.668 -0.620 -6.810 1.00 0.00 O ATOM 213 CB GLU A 17 4.982 2.339 -6.185 1.00 0.00 C ATOM 214 CG GLU A 17 4.512 3.577 -6.931 1.00 0.00 C ATOM 215 CD GLU A 17 5.168 4.847 -6.425 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.373 4.803 -6.101 1.00 0.00 O ATOM 217 OE2 GLU A 17 4.477 5.884 -6.353 1.00 0.00 O ATOM 0 H GLU A 17 2.900 1.065 -6.731 1.00 0.00 H new ATOM 0 HA GLU A 17 5.498 1.267 -7.974 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.344 2.185 -5.315 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.992 2.511 -5.813 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.727 3.460 -7.993 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.430 3.667 -6.833 1.00 0.00 H new ATOM 224 N CYS A 18 5.221 -0.374 -5.106 1.00 0.00 N ATOM 225 CA CYS A 18 5.821 -1.430 -4.299 1.00 0.00 C ATOM 226 C CYS A 18 5.072 -2.747 -4.481 1.00 0.00 C ATOM 227 O CYS A 18 5.681 -3.802 -4.648 1.00 0.00 O ATOM 228 CB CYS A 18 5.824 -1.032 -2.821 1.00 0.00 C ATOM 229 SG CYS A 18 4.165 -0.751 -2.124 1.00 0.00 S ATOM 0 H CYS A 18 4.420 0.084 -4.672 1.00 0.00 H new ATOM 0 HA CYS A 18 6.849 -1.568 -4.633 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.320 -1.814 -2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.415 -0.124 -2.701 1.00 0.00 H new ATOM 234 N GLY A 19 3.744 -2.675 -4.448 1.00 0.00 N ATOM 235 CA GLY A 19 2.933 -3.868 -4.611 1.00 0.00 C ATOM 236 C GLY A 19 2.105 -4.178 -3.380 1.00 0.00 C ATOM 237 O GLY A 19 1.684 -5.317 -3.176 1.00 0.00 O ATOM 0 H GLY A 19 3.216 -1.813 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.271 -3.740 -5.467 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.580 -4.716 -4.833 1.00 0.00 H new ATOM 241 N LYS A 20 1.872 -3.163 -2.554 1.00 0.00 N ATOM 242 CA LYS A 20 1.089 -3.332 -1.336 1.00 0.00 C ATOM 243 C LYS A 20 -0.396 -3.467 -1.657 1.00 0.00 C ATOM 244 O LYS A 20 -0.868 -2.963 -2.676 1.00 0.00 O ATOM 245 CB LYS A 20 1.312 -2.147 -0.394 1.00 0.00 C ATOM 246 CG LYS A 20 0.631 -2.306 0.955 1.00 0.00 C ATOM 247 CD LYS A 20 1.210 -1.352 1.987 1.00 0.00 C ATOM 248 CE LYS A 20 0.599 -1.582 3.361 1.00 0.00 C ATOM 249 NZ LYS A 20 1.002 -2.896 3.935 1.00 0.00 N ATOM 0 H LYS A 20 2.215 -2.214 -2.706 1.00 0.00 H new ATOM 0 HA LYS A 20 1.421 -4.247 -0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.383 -2.014 -0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.945 -1.239 -0.872 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.438 -2.123 0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.745 -3.333 1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.291 -1.484 2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.030 -0.323 1.675 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.907 -0.782 4.034 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.488 -1.536 3.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.739 -2.931 4.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.518 -3.661 3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.031 -3.014 3.842 1.00 0.00 H new ATOM 263 N ALA A 21 -1.127 -4.149 -0.781 1.00 0.00 N ATOM 264 CA ALA A 21 -2.559 -4.346 -0.971 1.00 0.00 C ATOM 265 C ALA A 21 -3.357 -3.679 0.144 1.00 0.00 C ATOM 266 O ALA A 21 -2.930 -3.654 1.298 1.00 0.00 O ATOM 267 CB ALA A 21 -2.882 -5.831 -1.038 1.00 0.00 C ATOM 0 H ALA A 21 -0.751 -4.574 0.067 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.844 -3.880 -1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.954 -5.964 -1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.347 -6.282 -1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.577 -6.312 -0.109 1.00 0.00 H new ATOM 273 N PHE A 22 -4.518 -3.138 -0.209 1.00 0.00 N ATOM 274 CA PHE A 22 -5.376 -2.468 0.762 1.00 0.00 C ATOM 275 C PHE A 22 -6.825 -2.925 0.614 1.00 0.00 C ATOM 276 O PHE A 22 -7.138 -3.767 -0.227 1.00 0.00 O ATOM 277 CB PHE A 22 -5.288 -0.950 0.591 1.00 0.00 C ATOM 278 CG PHE A 22 -3.911 -0.466 0.238 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.400 -0.657 -1.036 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.127 0.180 1.180 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.134 -0.212 -1.365 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.859 0.628 0.857 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.362 0.430 -0.416 1.00 0.00 C ATOM 0 H PHE A 22 -4.887 -3.150 -1.160 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.029 -2.735 1.760 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.985 -0.639 -0.188 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.608 -0.469 1.515 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.999 -1.160 -1.781 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.510 0.335 2.178 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.749 -0.366 -2.362 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.258 1.132 1.600 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.371 0.777 -0.669 1.00 0.00 H new ATOM 293 N ARG A 23 -7.703 -2.363 1.438 1.00 0.00 N ATOM 294 CA ARG A 23 -9.118 -2.713 1.401 1.00 0.00 C ATOM 295 C ARG A 23 -9.976 -1.479 1.137 1.00 0.00 C ATOM 296 O ARG A 23 -11.072 -1.581 0.586 1.00 0.00 O ATOM 297 CB ARG A 23 -9.538 -3.366 2.719 1.00 0.00 C ATOM 298 CG ARG A 23 -8.979 -4.767 2.910 1.00 0.00 C ATOM 299 CD ARG A 23 -7.623 -4.737 3.597 1.00 0.00 C ATOM 300 NE ARG A 23 -7.202 -6.064 4.037 1.00 0.00 N ATOM 301 CZ ARG A 23 -7.585 -6.614 5.183 1.00 0.00 C ATOM 302 NH1 ARG A 23 -8.393 -5.954 6.001 1.00 0.00 N ATOM 303 NH2 ARG A 23 -7.160 -7.827 5.514 1.00 0.00 N ATOM 0 H ARG A 23 -7.460 -1.663 2.139 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.270 -3.422 0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.210 -2.737 3.547 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.626 -3.409 2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.675 -5.360 3.503 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.887 -5.258 1.941 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.879 -4.329 2.913 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.667 -4.067 4.456 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.579 -6.598 3.431 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.722 -5.022 5.750 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.686 -6.379 6.881 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.538 -8.338 4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.455 -8.248 6.395 1.00 0.00 H new ATOM 317 N GLN A 24 -9.470 -0.316 1.533 1.00 0.00 N ATOM 318 CA GLN A 24 -10.191 0.936 1.339 1.00 0.00 C ATOM 319 C GLN A 24 -9.382 1.903 0.481 1.00 0.00 C ATOM 320 O GLN A 24 -8.153 1.925 0.544 1.00 0.00 O ATOM 321 CB GLN A 24 -10.511 1.579 2.690 1.00 0.00 C ATOM 322 CG GLN A 24 -11.209 0.640 3.660 1.00 0.00 C ATOM 323 CD GLN A 24 -12.123 1.371 4.624 1.00 0.00 C ATOM 324 OE1 GLN A 24 -12.145 2.601 4.665 1.00 0.00 O ATOM 325 NE2 GLN A 24 -12.886 0.615 5.406 1.00 0.00 N ATOM 0 H GLN A 24 -8.564 -0.215 1.990 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.124 0.713 0.821 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.585 1.933 3.143 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.141 2.453 2.527 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.790 -0.091 3.098 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.460 0.085 4.225 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.836 -0.402 5.339 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.522 1.051 6.074 1.00 0.00 H new ATOM 334 N ASN A 25 -10.080 2.702 -0.320 1.00 0.00 N ATOM 335 CA ASN A 25 -9.426 3.671 -1.192 1.00 0.00 C ATOM 336 C ASN A 25 -8.599 4.663 -0.379 1.00 0.00 C ATOM 337 O ASN A 25 -7.570 5.155 -0.842 1.00 0.00 O ATOM 338 CB ASN A 25 -10.466 4.420 -2.027 1.00 0.00 C ATOM 339 CG ASN A 25 -9.830 5.344 -3.049 1.00 0.00 C ATOM 340 OD1 ASN A 25 -8.633 5.623 -2.989 1.00 0.00 O ATOM 341 ND2 ASN A 25 -10.632 5.822 -3.993 1.00 0.00 N ATOM 0 H ASN A 25 -11.098 2.697 -0.383 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.757 3.128 -1.860 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.104 3.700 -2.539 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.109 5.001 -1.366 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.262 6.448 -4.708 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.619 5.563 -4.003 1.00 0.00 H new ATOM 348 N ILE A 26 -9.057 4.951 0.834 1.00 0.00 N ATOM 349 CA ILE A 26 -8.360 5.883 1.712 1.00 0.00 C ATOM 350 C ILE A 26 -7.019 5.314 2.164 1.00 0.00 C ATOM 351 O ILE A 26 -6.082 6.058 2.453 1.00 0.00 O ATOM 352 CB ILE A 26 -9.204 6.226 2.954 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.376 7.039 3.952 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.729 4.955 3.605 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.213 7.772 4.975 1.00 0.00 C ATOM 0 H ILE A 26 -9.908 4.553 1.232 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.191 6.793 1.136 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.056 6.829 2.641 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.687 6.371 4.469 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.770 7.761 3.405 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.323 5.214 4.481 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.350 4.411 2.893 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.890 4.328 3.908 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.560 8.327 5.649 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.884 8.465 4.467 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.800 7.053 5.548 1.00 0.00 H new ATOM 367 N HIS A 27 -6.934 3.988 2.220 1.00 0.00 N ATOM 368 CA HIS A 27 -5.706 3.318 2.634 1.00 0.00 C ATOM 369 C HIS A 27 -4.628 3.448 1.562 1.00 0.00 C ATOM 370 O HIS A 27 -3.481 3.785 1.859 1.00 0.00 O ATOM 371 CB HIS A 27 -5.979 1.842 2.923 1.00 0.00 C ATOM 372 CG HIS A 27 -6.762 1.612 4.179 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.253 0.376 4.544 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.138 2.468 5.157 1.00 0.00 C ATOM 375 CE1 HIS A 27 -7.898 0.483 5.692 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.843 1.742 6.086 1.00 0.00 N ATOM 0 H HIS A 27 -7.700 3.357 1.984 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.348 3.799 3.544 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.522 1.410 2.082 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.029 1.313 2.995 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.924 3.526 5.199 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.387 -0.323 6.219 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.257 2.115 6.941 1.00 0.00 H new ATOM 384 N LEU A 28 -5.003 3.179 0.317 1.00 0.00 N ATOM 385 CA LEU A 28 -4.068 3.265 -0.799 1.00 0.00 C ATOM 386 C LEU A 28 -3.639 4.709 -1.040 1.00 0.00 C ATOM 387 O LEU A 28 -2.452 4.998 -1.185 1.00 0.00 O ATOM 388 CB LEU A 28 -4.703 2.692 -2.068 1.00 0.00 C ATOM 389 CG LEU A 28 -3.945 2.944 -3.371 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.745 2.016 -3.478 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.867 2.767 -4.568 1.00 0.00 C ATOM 0 H LEU A 28 -5.948 2.899 0.055 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.184 2.680 -0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.816 1.616 -1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.706 3.108 -2.168 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.584 3.972 -3.366 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.217 2.210 -4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.073 2.192 -2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.084 0.980 -3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.310 2.950 -5.487 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.259 1.750 -4.578 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.694 3.474 -4.498 1.00 0.00 H new ATOM 403 N ALA A 29 -4.613 5.612 -1.078 1.00 0.00 N ATOM 404 CA ALA A 29 -4.336 7.026 -1.297 1.00 0.00 C ATOM 405 C ALA A 29 -3.440 7.586 -0.197 1.00 0.00 C ATOM 406 O ALA A 29 -2.574 8.422 -0.454 1.00 0.00 O ATOM 407 CB ALA A 29 -5.636 7.813 -1.373 1.00 0.00 C ATOM 0 H ALA A 29 -5.601 5.389 -0.960 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.808 7.125 -2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.414 8.867 -1.537 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.241 7.437 -2.198 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.186 7.699 -0.439 1.00 0.00 H new ATOM 413 N SER A 30 -3.655 7.120 1.030 1.00 0.00 N ATOM 414 CA SER A 30 -2.870 7.578 2.170 1.00 0.00 C ATOM 415 C SER A 30 -1.489 6.930 2.174 1.00 0.00 C ATOM 416 O SER A 30 -0.576 7.391 2.859 1.00 0.00 O ATOM 417 CB SER A 30 -3.598 7.262 3.478 1.00 0.00 C ATOM 418 OG SER A 30 -3.101 8.053 4.543 1.00 0.00 O ATOM 0 H SER A 30 -4.366 6.426 1.259 1.00 0.00 H new ATOM 0 HA SER A 30 -2.746 8.657 2.084 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.666 7.441 3.356 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.478 6.206 3.719 1.00 0.00 H new ATOM 0 HG SER A 30 -3.584 7.833 5.367 1.00 0.00 H new ATOM 424 N HIS A 31 -1.344 5.856 1.404 1.00 0.00 N ATOM 425 CA HIS A 31 -0.075 5.143 1.318 1.00 0.00 C ATOM 426 C HIS A 31 0.784 5.697 0.185 1.00 0.00 C ATOM 427 O HIS A 31 1.947 6.047 0.388 1.00 0.00 O ATOM 428 CB HIS A 31 -0.318 3.648 1.104 1.00 0.00 C ATOM 429 CG HIS A 31 0.910 2.893 0.699 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.881 2.500 1.596 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.322 2.458 -0.514 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.838 1.856 0.951 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.522 1.817 -0.331 1.00 0.00 N ATOM 0 H HIS A 31 -2.090 5.461 0.831 1.00 0.00 H new ATOM 0 HA HIS A 31 0.457 5.286 2.258 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.712 3.217 2.024 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.083 3.519 0.338 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.863 2.678 2.600 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.803 2.590 -1.452 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.727 1.434 1.396 1.00 0.00 H new ATOM 441 N LEU A 32 0.204 5.774 -1.007 1.00 0.00 N ATOM 442 CA LEU A 32 0.916 6.286 -2.173 1.00 0.00 C ATOM 443 C LEU A 32 1.695 7.550 -1.824 1.00 0.00 C ATOM 444 O LEU A 32 2.703 7.864 -2.457 1.00 0.00 O ATOM 445 CB LEU A 32 -0.067 6.576 -3.309 1.00 0.00 C ATOM 446 CG LEU A 32 -0.822 5.369 -3.868 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.061 5.819 -4.626 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.085 4.542 -4.767 1.00 0.00 C ATOM 0 H LEU A 32 -0.758 5.488 -1.192 1.00 0.00 H new ATOM 0 HA LEU A 32 1.624 5.524 -2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.797 7.303 -2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.481 7.047 -4.125 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.139 4.744 -3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.585 4.947 -5.017 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.720 6.367 -3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.767 6.466 -5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.469 3.688 -5.156 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.433 5.157 -5.597 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.942 4.188 -4.193 1.00 0.00 H new ATOM 460 N ARG A 33 1.221 8.270 -0.812 1.00 0.00 N ATOM 461 CA ARG A 33 1.874 9.499 -0.378 1.00 0.00 C ATOM 462 C ARG A 33 3.335 9.243 -0.024 1.00 0.00 C ATOM 463 O ARG A 33 4.212 10.046 -0.347 1.00 0.00 O ATOM 464 CB ARG A 33 1.142 10.092 0.827 1.00 0.00 C ATOM 465 CG ARG A 33 -0.361 9.867 0.798 1.00 0.00 C ATOM 466 CD ARG A 33 -1.108 11.005 1.476 1.00 0.00 C ATOM 467 NE ARG A 33 -2.556 10.847 1.374 1.00 0.00 N ATOM 468 CZ ARG A 33 -3.236 11.010 0.245 1.00 0.00 C ATOM 469 NH1 ARG A 33 -2.602 11.334 -0.873 1.00 0.00 N ATOM 470 NH2 ARG A 33 -4.553 10.848 0.233 1.00 0.00 N ATOM 0 H ARG A 33 0.388 8.023 -0.278 1.00 0.00 H new ATOM 0 HA ARG A 33 1.838 10.211 -1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.549 9.655 1.739 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.340 11.163 0.870 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.696 9.775 -0.235 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.599 8.927 1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.822 11.051 2.527 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.814 11.952 1.023 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.074 10.598 2.217 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.590 11.459 -0.867 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.126 11.459 -1.739 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.044 10.598 1.091 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.074 10.973 -0.635 1.00 0.00 H new ATOM 484 N ILE A 34 3.590 8.121 0.641 1.00 0.00 N ATOM 485 CA ILE A 34 4.945 7.760 1.038 1.00 0.00 C ATOM 486 C ILE A 34 5.815 7.468 -0.180 1.00 0.00 C ATOM 487 O ILE A 34 7.038 7.371 -0.073 1.00 0.00 O ATOM 488 CB ILE A 34 4.951 6.531 1.966 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.672 5.258 1.164 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.923 6.699 3.075 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.926 4.566 0.674 1.00 0.00 C ATOM 0 H ILE A 34 2.876 7.447 0.916 1.00 0.00 H new ATOM 0 HA ILE A 34 5.354 8.614 1.577 1.00 0.00 H new ATOM 0 HB ILE A 34 5.937 6.443 2.421 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.103 4.565 1.784 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.046 5.508 0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.940 5.822 3.722 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.161 7.587 3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.931 6.808 2.638 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.653 3.672 0.114 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.486 5.242 0.028 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.544 4.285 1.527 1.00 0.00 H new ATOM 503 N HIS A 35 5.177 7.330 -1.337 1.00 0.00 N ATOM 504 CA HIS A 35 5.893 7.051 -2.577 1.00 0.00 C ATOM 505 C HIS A 35 6.034 8.316 -3.419 1.00 0.00 C ATOM 506 O HIS A 35 6.968 8.447 -4.211 1.00 0.00 O ATOM 507 CB HIS A 35 5.168 5.969 -3.378 1.00 0.00 C ATOM 508 CG HIS A 35 5.281 4.602 -2.777 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.486 3.956 -2.598 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.331 3.758 -2.311 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.272 2.774 -2.049 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.973 2.629 -1.864 1.00 0.00 N ATOM 0 H HIS A 35 4.165 7.407 -1.442 1.00 0.00 H new ATOM 0 HA HIS A 35 6.890 6.694 -2.319 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.114 6.235 -3.461 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.571 5.946 -4.390 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.400 4.332 -2.850 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.266 3.939 -2.294 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.031 2.049 -1.795 1.00 0.00 H new ATOM 520 N THR A 36 5.099 9.245 -3.244 1.00 0.00 N ATOM 521 CA THR A 36 5.117 10.498 -3.989 1.00 0.00 C ATOM 522 C THR A 36 5.918 11.564 -3.250 1.00 0.00 C ATOM 523 O THR A 36 5.495 12.716 -3.155 1.00 0.00 O ATOM 524 CB THR A 36 3.691 11.023 -4.239 1.00 0.00 C ATOM 525 OG1 THR A 36 2.845 10.690 -3.133 1.00 0.00 O ATOM 526 CG2 THR A 36 3.115 10.438 -5.519 1.00 0.00 C ATOM 0 H THR A 36 4.320 9.153 -2.593 1.00 0.00 H new ATOM 0 HA THR A 36 5.592 10.290 -4.948 1.00 0.00 H new ATOM 0 HB THR A 36 3.740 12.107 -4.344 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.941 11.029 -3.299 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.107 10.824 -5.674 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.745 10.719 -6.363 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.079 9.352 -5.439 1.00 0.00 H new ATOM 534 N GLY A 37 7.077 11.174 -2.730 1.00 0.00 N ATOM 535 CA GLY A 37 7.919 12.109 -2.007 1.00 0.00 C ATOM 536 C GLY A 37 9.283 11.532 -1.685 1.00 0.00 C ATOM 537 O GLY A 37 9.878 11.866 -0.661 1.00 0.00 O ATOM 0 H GLY A 37 7.448 10.226 -2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.042 13.015 -2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.423 12.399 -1.081 1.00 0.00 H new ATOM 541 N GLU A 38 9.778 10.663 -2.560 1.00 0.00 N ATOM 542 CA GLU A 38 11.080 10.037 -2.361 1.00 0.00 C ATOM 543 C GLU A 38 12.140 10.693 -3.241 1.00 0.00 C ATOM 544 O GLU A 38 13.266 10.206 -3.344 1.00 0.00 O ATOM 545 CB GLU A 38 11.003 8.539 -2.667 1.00 0.00 C ATOM 546 CG GLU A 38 11.029 8.220 -4.153 1.00 0.00 C ATOM 547 CD GLU A 38 12.435 8.199 -4.720 1.00 0.00 C ATOM 548 OE1 GLU A 38 13.266 7.415 -4.214 1.00 0.00 O ATOM 549 OE2 GLU A 38 12.705 8.965 -5.668 1.00 0.00 O ATOM 0 H GLU A 38 9.298 10.376 -3.413 1.00 0.00 H new ATOM 0 HA GLU A 38 11.364 10.173 -1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.838 8.034 -2.181 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.089 8.134 -2.233 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.559 7.251 -4.321 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.436 8.960 -4.690 1.00 0.00 H new ATOM 556 N LYS A 39 11.771 11.802 -3.874 1.00 0.00 N ATOM 557 CA LYS A 39 12.688 12.527 -4.745 1.00 0.00 C ATOM 558 C LYS A 39 13.210 13.785 -4.058 1.00 0.00 C ATOM 559 O LYS A 39 12.515 14.424 -3.267 1.00 0.00 O ATOM 560 CB LYS A 39 11.991 12.901 -6.055 1.00 0.00 C ATOM 561 CG LYS A 39 10.988 14.032 -5.910 1.00 0.00 C ATOM 562 CD LYS A 39 9.983 14.036 -7.050 1.00 0.00 C ATOM 563 CE LYS A 39 8.640 14.595 -6.607 1.00 0.00 C ATOM 564 NZ LYS A 39 7.679 14.693 -7.740 1.00 0.00 N ATOM 0 H LYS A 39 10.843 12.218 -3.800 1.00 0.00 H new ATOM 0 HA LYS A 39 13.534 11.875 -4.964 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.745 13.187 -6.789 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.480 12.022 -6.449 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.462 13.933 -4.960 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.515 14.986 -5.885 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.371 14.631 -7.877 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.850 13.020 -7.423 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.220 13.958 -5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.785 15.582 -6.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.776 15.078 -7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.068 15.321 -8.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.521 13.748 -8.144 1.00 0.00 H new ATOM 578 N PRO A 40 14.462 14.152 -4.366 1.00 0.00 N ATOM 579 CA PRO A 40 15.104 15.338 -3.791 1.00 0.00 C ATOM 580 C PRO A 40 14.492 16.636 -4.306 1.00 0.00 C ATOM 581 O PRO A 40 14.587 17.678 -3.658 1.00 0.00 O ATOM 582 CB PRO A 40 16.559 15.213 -4.252 1.00 0.00 C ATOM 583 CG PRO A 40 16.493 14.394 -5.495 1.00 0.00 C ATOM 584 CD PRO A 40 15.348 13.438 -5.301 1.00 0.00 C ATOM 0 HA PRO A 40 14.988 15.379 -2.708 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.999 16.192 -4.445 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.175 14.731 -3.493 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.331 15.024 -6.369 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.427 13.856 -5.658 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.845 13.217 -6.242 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.684 12.487 -4.889 1.00 0.00 H new ATOM 592 N SER A 41 13.864 16.565 -5.476 1.00 0.00 N ATOM 593 CA SER A 41 13.239 17.736 -6.080 1.00 0.00 C ATOM 594 C SER A 41 12.414 17.343 -7.301 1.00 0.00 C ATOM 595 O SER A 41 12.558 16.243 -7.833 1.00 0.00 O ATOM 596 CB SER A 41 14.304 18.761 -6.478 1.00 0.00 C ATOM 597 OG SER A 41 14.797 19.451 -5.343 1.00 0.00 O ATOM 0 H SER A 41 13.775 15.709 -6.024 1.00 0.00 H new ATOM 0 HA SER A 41 12.573 18.183 -5.342 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.126 18.257 -6.987 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.881 19.474 -7.185 1.00 0.00 H new ATOM 0 HG SER A 41 14.389 19.081 -4.532 1.00 0.00 H new ATOM 603 N GLY A 42 11.549 18.251 -7.741 1.00 0.00 N ATOM 604 CA GLY A 42 10.713 17.982 -8.897 1.00 0.00 C ATOM 605 C GLY A 42 10.072 19.237 -9.454 1.00 0.00 C ATOM 606 O GLY A 42 10.509 20.355 -9.185 1.00 0.00 O ATOM 0 H GLY A 42 11.412 19.169 -7.318 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.314 17.509 -9.674 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.934 17.272 -8.620 1.00 0.00 H new ATOM 610 N PRO A 43 9.009 19.058 -10.252 1.00 0.00 N ATOM 611 CA PRO A 43 8.284 20.174 -10.867 1.00 0.00 C ATOM 612 C PRO A 43 7.501 20.990 -9.844 1.00 0.00 C ATOM 613 O PRO A 43 6.864 20.435 -8.949 1.00 0.00 O ATOM 614 CB PRO A 43 7.329 19.483 -11.843 1.00 0.00 C ATOM 615 CG PRO A 43 7.133 18.118 -11.278 1.00 0.00 C ATOM 616 CD PRO A 43 8.433 17.753 -10.616 1.00 0.00 C ATOM 0 HA PRO A 43 8.959 20.886 -11.342 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.383 20.020 -11.919 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.752 19.439 -12.847 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.313 18.107 -10.560 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.880 17.404 -12.062 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.275 17.125 -9.739 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.086 17.200 -11.291 1.00 0.00 H new ATOM 624 N SER A 44 7.554 22.311 -9.982 1.00 0.00 N ATOM 625 CA SER A 44 6.852 23.204 -9.068 1.00 0.00 C ATOM 626 C SER A 44 5.464 22.663 -8.738 1.00 0.00 C ATOM 627 O SER A 44 4.654 22.416 -9.632 1.00 0.00 O ATOM 628 CB SER A 44 6.736 24.603 -9.676 1.00 0.00 C ATOM 629 OG SER A 44 5.676 24.664 -10.615 1.00 0.00 O ATOM 0 H SER A 44 8.076 22.786 -10.718 1.00 0.00 H new ATOM 0 HA SER A 44 7.428 23.264 -8.145 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.568 25.334 -8.885 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.674 24.870 -10.163 1.00 0.00 H new ATOM 0 HG SER A 44 5.224 23.796 -10.654 1.00 0.00 H new ATOM 635 N SER A 45 5.197 22.482 -7.449 1.00 0.00 N ATOM 636 CA SER A 45 3.909 21.967 -7.000 1.00 0.00 C ATOM 637 C SER A 45 2.908 23.102 -6.805 1.00 0.00 C ATOM 638 O SER A 45 3.266 24.277 -6.862 1.00 0.00 O ATOM 639 CB SER A 45 4.075 21.188 -5.694 1.00 0.00 C ATOM 640 OG SER A 45 2.902 20.456 -5.384 1.00 0.00 O ATOM 0 H SER A 45 5.856 22.684 -6.697 1.00 0.00 H new ATOM 0 HA SER A 45 3.526 21.296 -7.769 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.921 20.506 -5.779 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.302 21.878 -4.882 1.00 0.00 H new ATOM 0 HG SER A 45 3.034 19.966 -4.546 1.00 0.00 H new ATOM 646 N GLY A 46 1.650 22.740 -6.574 1.00 0.00 N ATOM 647 CA GLY A 46 0.615 23.738 -6.374 1.00 0.00 C ATOM 648 C GLY A 46 1.004 24.777 -5.342 1.00 0.00 C ATOM 649 O GLY A 46 1.201 24.423 -4.181 1.00 0.00 O ATOM 0 H GLY A 46 1.329 21.773 -6.522 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.404 24.233 -7.322 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.305 23.245 -6.060 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 201 3.532 1.361 -2.116 1.00 0.00 ZN