USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 271 hydrogens (14 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 13 ASNHD21 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 8 LYS NZ :NH3+ 171:sc= 1.22 (180deg=0.452) USER MOD Set 1.2: A 18 TYR OH : rot 93:sc= 1.27 USER MOD Single : A 1 LYS N :NH3+ -117:sc= -0.783 (180deg=-1.05!) USER MOD Single : A 1 LYS NZ :NH3+ 149:sc= 1.27 (180deg=-1.13!) USER MOD Single : A 10 MET CE :methyl 177:sc= 0 (180deg=-0.00901) USER MOD Single : A 15 THR OG1 : rot -7:sc= 1.97 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.626 K(o=0.63,f=-9.7!) USER MOD Single : A 21 HIS : no HD1:sc= 1.47 K(o=1.5,f=-9.9!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.158 USER MOD Single : A 24 ASN : amide:sc= 0.202 X(o=0.2,f=-0.025) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.056 K(o=0.056,f=-4.5!) USER MOD Single : A 32 SER OG : rot -29:sc= 1.16 USER MOD Single : A 101 NAG O3 : rot 159:sc= 0.0536 USER MOD Single : A 101 NAG O4 : rot -77:sc= 0.215 USER MOD Single : A 101 NAG O6 : rot 35:sc= 0.14 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.441 0.032 -4.105 1.00 0.00 N ATOM 2 CA LYS A 1 -11.383 0.164 -5.131 1.00 0.00 C ATOM 3 C LYS A 1 -10.473 -1.062 -5.178 1.00 0.00 C ATOM 4 O LYS A 1 -10.337 -1.643 -6.248 1.00 0.00 O ATOM 5 CB LYS A 1 -10.585 1.471 -4.955 1.00 0.00 C ATOM 6 CG LYS A 1 -9.490 1.629 -6.026 1.00 0.00 C ATOM 7 CD LYS A 1 -8.790 2.990 -5.933 1.00 0.00 C ATOM 8 CE LYS A 1 -7.575 3.013 -6.868 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.856 4.300 -6.767 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.373 0.034 -4.566 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.313 -0.861 -3.587 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.382 0.830 -3.440 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.880 0.219 -6.100 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.266 2.321 -5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.129 1.486 -3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.753 0.834 -5.912 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.932 1.515 -7.016 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.484 3.786 -6.204 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.474 3.178 -4.907 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.901 2.195 -6.615 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.899 2.853 -7.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.843 4.147 -6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.234 4.965 -7.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.984 4.695 -5.814 1.00 0.00 H new ATOM 25 N LEU A 2 -9.825 -1.415 -4.064 1.00 0.00 N ATOM 26 CA LEU A 2 -8.794 -2.449 -3.987 1.00 0.00 C ATOM 27 C LEU A 2 -9.339 -3.830 -4.436 1.00 0.00 C ATOM 28 O LEU A 2 -10.282 -4.326 -3.818 1.00 0.00 O ATOM 29 CB LEU A 2 -8.308 -2.457 -2.524 1.00 0.00 C ATOM 30 CG LEU A 2 -7.094 -3.356 -2.242 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.826 -2.839 -2.933 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.854 -3.395 -0.728 1.00 0.00 C ATOM 0 H LEU A 2 -10.011 -0.974 -3.163 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.966 -2.239 -4.665 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.058 -1.436 -2.235 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.132 -2.776 -1.886 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.308 -4.350 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.992 -3.504 -2.707 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.985 -2.810 -4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.598 -1.836 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.995 -4.030 -0.512 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.660 -2.386 -0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.736 -3.797 -0.230 1.00 0.00 H new ATOM 44 N PRO A 3 -8.778 -4.461 -5.492 1.00 0.00 N ATOM 45 CA PRO A 3 -9.297 -5.714 -6.050 1.00 0.00 C ATOM 46 C PRO A 3 -8.699 -6.972 -5.379 1.00 0.00 C ATOM 47 O PRO A 3 -7.665 -6.893 -4.709 1.00 0.00 O ATOM 48 CB PRO A 3 -8.921 -5.641 -7.536 1.00 0.00 C ATOM 49 CG PRO A 3 -7.578 -4.929 -7.497 1.00 0.00 C ATOM 50 CD PRO A 3 -7.763 -3.906 -6.381 1.00 0.00 C ATOM 0 HA PRO A 3 -10.370 -5.810 -5.883 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.843 -6.631 -7.985 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.659 -5.086 -8.115 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.762 -5.619 -7.281 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.347 -4.450 -8.449 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.828 -3.737 -5.848 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.080 -2.943 -6.782 1.00 0.00 H new ATOM 58 N PRO A 4 -9.297 -8.163 -5.597 1.00 0.00 N ATOM 59 CA PRO A 4 -8.846 -9.409 -4.979 1.00 0.00 C ATOM 60 C PRO A 4 -7.385 -9.754 -5.306 1.00 0.00 C ATOM 61 O PRO A 4 -6.889 -9.554 -6.419 1.00 0.00 O ATOM 62 CB PRO A 4 -9.830 -10.497 -5.427 1.00 0.00 C ATOM 63 CG PRO A 4 -10.495 -9.909 -6.669 1.00 0.00 C ATOM 64 CD PRO A 4 -10.502 -8.411 -6.379 1.00 0.00 C ATOM 0 HA PRO A 4 -8.847 -9.313 -3.893 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.316 -11.431 -5.655 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.562 -10.717 -4.650 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -9.935 -10.142 -7.575 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.504 -10.298 -6.809 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.497 -7.832 -7.302 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.396 -8.122 -5.826 1.00 0.00 H new ATOM 72 N GLY A 5 -6.686 -10.257 -4.283 1.00 0.00 N ATOM 73 CA GLY A 5 -5.248 -10.524 -4.309 1.00 0.00 C ATOM 74 C GLY A 5 -4.376 -9.294 -4.032 1.00 0.00 C ATOM 75 O GLY A 5 -3.211 -9.473 -3.684 1.00 0.00 O ATOM 0 H GLY A 5 -7.119 -10.495 -3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.019 -11.292 -3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.983 -10.931 -5.285 1.00 0.00 H new ATOM 79 N TRP A 6 -4.913 -8.069 -4.159 1.00 0.00 N ATOM 80 CA TRP A 6 -4.180 -6.821 -3.941 1.00 0.00 C ATOM 81 C TRP A 6 -4.288 -6.388 -2.477 1.00 0.00 C ATOM 82 O TRP A 6 -5.375 -6.068 -2.010 1.00 0.00 O ATOM 83 CB TRP A 6 -4.661 -5.750 -4.938 1.00 0.00 C ATOM 84 CG TRP A 6 -3.633 -4.761 -5.416 1.00 0.00 C ATOM 85 CD1 TRP A 6 -2.640 -4.230 -4.668 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.469 -4.176 -6.749 1.00 0.00 C ATOM 87 NE1 TRP A 6 -1.886 -3.355 -5.431 1.00 0.00 N ATOM 88 CE2 TRP A 6 -2.385 -3.249 -6.711 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.113 -4.341 -7.996 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.014 -2.478 -7.823 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -3.745 -3.580 -9.121 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.709 -2.635 -9.031 1.00 0.00 C ATOM 0 H TRP A 6 -5.888 -7.921 -4.421 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.118 -6.972 -4.134 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.075 -6.258 -5.809 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.477 -5.195 -4.474 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.461 -4.456 -3.627 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.066 -2.853 -5.090 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.906 -5.068 -8.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.201 -1.771 -7.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.262 -3.723 -10.059 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.449 -2.032 -9.888 1.00 0.00 H new ATOM 103 N GLU A 7 -3.171 -6.399 -1.738 1.00 0.00 N ATOM 104 CA GLU A 7 -3.154 -6.008 -0.319 1.00 0.00 C ATOM 105 C GLU A 7 -1.816 -5.394 0.130 1.00 0.00 C ATOM 106 O GLU A 7 -0.798 -5.553 -0.557 1.00 0.00 O ATOM 107 CB GLU A 7 -3.517 -7.226 0.566 1.00 0.00 C ATOM 108 CG GLU A 7 -4.895 -7.105 1.240 1.00 0.00 C ATOM 109 CD GLU A 7 -4.934 -6.017 2.319 1.00 0.00 C ATOM 110 OE1 GLU A 7 -4.503 -4.867 2.051 1.00 0.00 O ATOM 111 OE2 GLU A 7 -5.336 -6.301 3.470 1.00 0.00 O ATOM 0 H GLU A 7 -2.259 -6.677 -2.102 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.902 -5.224 -0.198 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.498 -8.128 -0.046 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.754 -7.347 1.335 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.647 -6.886 0.482 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.162 -8.063 1.686 1.00 0.00 H new ATOM 118 N LYS A 8 -1.811 -4.734 1.301 1.00 0.00 N ATOM 119 CA LYS A 8 -0.638 -4.051 1.882 1.00 0.00 C ATOM 120 C LYS A 8 0.630 -4.915 1.949 1.00 0.00 C ATOM 121 O LYS A 8 0.585 -6.137 2.099 1.00 0.00 O ATOM 122 CB LYS A 8 -0.926 -3.353 3.229 1.00 0.00 C ATOM 123 CG LYS A 8 -1.032 -4.230 4.494 1.00 0.00 C ATOM 124 CD LYS A 8 -2.431 -4.808 4.734 1.00 0.00 C ATOM 125 CE LYS A 8 -3.440 -3.711 5.119 1.00 0.00 C ATOM 126 NZ LYS A 8 -4.765 -3.953 4.513 1.00 0.00 N ATOM 0 H LYS A 8 -2.643 -4.658 1.886 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.424 -3.261 1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.140 -2.617 3.398 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.861 -2.802 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.319 -5.051 4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.741 -3.637 5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.774 -5.318 3.834 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.385 -5.555 5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.538 -3.670 6.204 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.064 -2.740 4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.456 -3.286 4.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.706 -3.816 3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.067 -4.927 4.716 1.00 0.00 H new ATOM 140 N ARG A 9 1.778 -4.265 1.759 1.00 0.00 N ATOM 141 CA ARG A 9 3.099 -4.834 1.568 1.00 0.00 C ATOM 142 C ARG A 9 4.172 -3.878 2.109 1.00 0.00 C ATOM 143 O ARG A 9 3.886 -2.699 2.325 1.00 0.00 O ATOM 144 CB ARG A 9 3.221 -4.968 0.049 1.00 0.00 C ATOM 145 CG ARG A 9 4.020 -6.180 -0.393 1.00 0.00 C ATOM 146 CD ARG A 9 3.467 -7.552 0.016 1.00 0.00 C ATOM 147 NE ARG A 9 1.989 -7.597 0.064 1.00 0.00 N ATOM 148 CZ ARG A 9 1.167 -8.517 -0.416 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.556 -9.721 -0.751 1.00 0.00 N ATOM 150 NH2 ARG A 9 -0.096 -8.238 -0.595 1.00 0.00 N ATOM 0 H ARG A 9 1.803 -3.246 1.734 1.00 0.00 H new ATOM 0 HA ARG A 9 3.234 -5.782 2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.222 -5.025 -0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.691 -4.069 -0.350 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.103 -6.156 -1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.030 -6.087 0.006 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.824 -8.304 -0.688 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.864 -7.818 0.996 1.00 0.00 H new ATOM 0 HE ARG A 9 1.541 -6.809 0.532 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.535 -9.988 -0.647 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.880 -10.392 -1.116 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.451 -7.310 -0.365 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.728 -8.948 -0.965 1.00 0.00 H new ATOM 164 N MET A 10 5.420 -4.342 2.244 1.00 0.00 N ATOM 165 CA MET A 10 6.509 -3.510 2.761 1.00 0.00 C ATOM 166 C MET A 10 7.883 -3.978 2.271 1.00 0.00 C ATOM 167 O MET A 10 8.256 -5.137 2.430 1.00 0.00 O ATOM 168 CB MET A 10 6.475 -3.501 4.298 1.00 0.00 C ATOM 169 CG MET A 10 7.463 -2.475 4.872 1.00 0.00 C ATOM 170 SD MET A 10 7.368 -2.239 6.665 1.00 0.00 S ATOM 171 CE MET A 10 8.039 -3.822 7.241 1.00 0.00 C ATOM 0 H MET A 10 5.700 -5.292 2.001 1.00 0.00 H new ATOM 0 HA MET A 10 6.356 -2.500 2.380 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.467 -3.269 4.640 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.719 -4.494 4.675 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.476 -2.785 4.615 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.290 -1.515 4.385 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.098 -3.818 8.329 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.387 -4.633 6.916 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.035 -3.968 6.824 1.00 0.00 H new ATOM 181 N PHE A 11 8.634 -3.041 1.690 1.00 0.00 N ATOM 182 CA PHE A 11 10.040 -3.177 1.333 1.00 0.00 C ATOM 183 C PHE A 11 10.904 -3.070 2.596 1.00 0.00 C ATOM 184 O PHE A 11 10.755 -2.116 3.365 1.00 0.00 O ATOM 185 CB PHE A 11 10.410 -2.067 0.342 1.00 0.00 C ATOM 186 CG PHE A 11 9.763 -2.178 -1.023 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.186 -3.191 -1.908 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.796 -1.241 -1.444 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.637 -3.286 -3.198 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.252 -1.343 -2.739 1.00 0.00 C ATOM 191 CZ PHE A 11 8.668 -2.360 -3.613 1.00 0.00 C ATOM 0 H PHE A 11 8.257 -2.125 1.446 1.00 0.00 H new ATOM 0 HA PHE A 11 10.216 -4.148 0.871 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.137 -1.106 0.779 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.492 -2.063 0.214 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.938 -3.899 -1.592 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.476 -0.452 -0.779 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.960 -4.069 -3.868 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.507 -0.631 -3.063 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.243 -2.429 -4.603 1.00 0.00 H new ATOM 201 N ALA A 12 11.814 -4.032 2.805 1.00 0.00 N ATOM 202 CA ALA A 12 12.653 -4.127 4.007 1.00 0.00 C ATOM 203 C ALA A 12 13.563 -2.905 4.242 1.00 0.00 C ATOM 204 O ALA A 12 13.860 -2.575 5.386 1.00 0.00 O ATOM 205 CB ALA A 12 13.478 -5.416 3.917 1.00 0.00 C ATOM 0 H ALA A 12 11.990 -4.778 2.132 1.00 0.00 H new ATOM 0 HA ALA A 12 11.989 -4.147 4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.109 -5.506 4.801 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.808 -6.274 3.860 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.104 -5.386 3.026 1.00 0.00 H new ATOM 211 N ASN A 13 13.953 -2.193 3.178 1.00 0.00 N ATOM 212 CA ASN A 13 14.636 -0.896 3.218 1.00 0.00 C ATOM 213 C ASN A 13 13.721 0.276 3.651 1.00 0.00 C ATOM 214 O ASN A 13 14.154 1.425 3.616 1.00 0.00 O ATOM 215 CB ASN A 13 15.351 -0.651 1.867 1.00 0.00 C ATOM 216 CG ASN A 13 14.453 -0.826 0.647 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.901 -1.908 0.458 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.263 0.230 -0.136 1.00 0.00 N ATOM 0 H ASN A 13 13.794 -2.520 2.225 1.00 0.00 H new ATOM 0 HA ASN A 13 15.390 -0.935 4.004 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.759 0.360 1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.195 -1.336 1.785 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.745 1.106 0.064 1.00 0.00 H new ATOM 224 N GLY A 14 12.469 0.005 4.052 1.00 0.00 N ATOM 225 CA GLY A 14 11.561 0.959 4.688 1.00 0.00 C ATOM 226 C GLY A 14 10.594 1.639 3.725 1.00 0.00 C ATOM 227 O GLY A 14 10.643 2.857 3.562 1.00 0.00 O ATOM 0 H GLY A 14 12.051 -0.918 3.936 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.987 0.440 5.456 1.00 0.00 H new ATOM 0 HA3 GLY A 14 12.151 1.724 5.193 1.00 0.00 H new ATOM 231 N THR A 15 9.702 0.895 3.056 1.00 0.00 N ATOM 232 CA THR A 15 8.631 1.518 2.249 1.00 0.00 C ATOM 233 C THR A 15 7.402 0.621 2.147 1.00 0.00 C ATOM 234 O THR A 15 7.498 -0.496 1.650 1.00 0.00 O ATOM 235 CB THR A 15 9.166 1.934 0.869 1.00 0.00 C ATOM 236 OG1 THR A 15 10.100 2.972 1.048 1.00 0.00 O ATOM 237 CG2 THR A 15 8.119 2.531 -0.065 1.00 0.00 C ATOM 0 H THR A 15 9.695 -0.125 3.054 1.00 0.00 H new ATOM 0 HA THR A 15 8.305 2.423 2.762 1.00 0.00 H new ATOM 0 HB THR A 15 9.562 1.019 0.429 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.097 3.257 1.986 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.586 2.795 -1.014 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.329 1.801 -0.240 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.693 3.425 0.390 1.00 0.00 H new ATOM 245 N VAL A 16 6.241 1.126 2.588 1.00 0.00 N ATOM 246 CA VAL A 16 4.955 0.409 2.560 1.00 0.00 C ATOM 247 C VAL A 16 4.189 0.781 1.292 1.00 0.00 C ATOM 248 O VAL A 16 4.146 1.950 0.907 1.00 0.00 O ATOM 249 CB VAL A 16 4.118 0.739 3.816 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.640 0.319 3.722 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.711 0.024 5.035 1.00 0.00 C ATOM 0 H VAL A 16 6.167 2.064 2.983 1.00 0.00 H new ATOM 0 HA VAL A 16 5.148 -0.664 2.558 1.00 0.00 H new ATOM 0 HB VAL A 16 4.154 1.825 3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.126 0.587 4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.169 0.830 2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.577 -0.759 3.572 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.118 0.259 5.919 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.700 -1.053 4.866 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.738 0.356 5.188 1.00 0.00 H new ATOM 261 N TYR A 17 3.573 -0.221 0.664 1.00 0.00 N ATOM 262 CA TYR A 17 2.822 -0.125 -0.592 1.00 0.00 C ATOM 263 C TYR A 17 1.714 -1.190 -0.618 1.00 0.00 C ATOM 264 O TYR A 17 1.609 -1.983 0.310 1.00 0.00 O ATOM 265 CB TYR A 17 3.818 -0.333 -1.756 1.00 0.00 C ATOM 266 CG TYR A 17 4.517 -1.684 -1.814 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.602 -1.921 -0.952 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.140 -2.672 -2.751 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.310 -3.133 -1.013 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.896 -3.861 -2.858 1.00 0.00 C ATOM 271 CZ TYR A 17 5.990 -4.086 -1.995 1.00 0.00 C ATOM 272 OH TYR A 17 6.715 -5.234 -2.083 1.00 0.00 O ATOM 0 H TYR A 17 3.584 -1.171 1.035 1.00 0.00 H new ATOM 0 HA TYR A 17 2.346 0.851 -0.687 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.283 -0.184 -2.694 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.580 0.444 -1.697 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.894 -1.166 -0.237 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.278 -2.519 -3.383 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.101 -3.332 -0.305 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.636 -4.599 -3.602 1.00 0.00 H new ATOM 0 HH TYR A 17 6.365 -5.787 -2.813 1.00 0.00 H new ATOM 282 N TYR A 18 0.911 -1.260 -1.680 1.00 0.00 N ATOM 283 CA TYR A 18 -0.040 -2.350 -1.939 1.00 0.00 C ATOM 284 C TYR A 18 0.374 -3.202 -3.132 1.00 0.00 C ATOM 285 O TYR A 18 0.691 -2.667 -4.194 1.00 0.00 O ATOM 286 CB TYR A 18 -1.447 -1.776 -2.148 1.00 0.00 C ATOM 287 CG TYR A 18 -2.108 -1.458 -0.835 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.542 -0.472 -0.019 1.00 0.00 C ATOM 289 CD2 TYR A 18 -3.220 -2.194 -0.387 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.026 -0.271 1.270 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.772 -1.924 0.878 1.00 0.00 C ATOM 292 CZ TYR A 18 -3.169 -0.965 1.720 1.00 0.00 C ATOM 293 OH TYR A 18 -3.738 -0.660 2.914 1.00 0.00 O ATOM 0 H TYR A 18 0.901 -0.543 -2.405 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.042 -3.003 -1.067 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.387 -0.873 -2.756 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.056 -2.492 -2.700 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.729 0.134 -0.390 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.648 -2.964 -1.012 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.524 0.421 1.930 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.657 -2.450 1.205 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.448 0.001 2.778 1.00 0.00 H new ATOM 303 N PHE A 19 0.294 -4.529 -2.986 1.00 0.00 N ATOM 304 CA PHE A 19 0.748 -5.503 -3.981 1.00 0.00 C ATOM 305 C PHE A 19 -0.309 -6.565 -4.262 1.00 0.00 C ATOM 306 O PHE A 19 -0.905 -7.104 -3.328 1.00 0.00 O ATOM 307 CB PHE A 19 2.006 -6.173 -3.434 1.00 0.00 C ATOM 308 CG PHE A 19 2.696 -7.152 -4.364 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.422 -6.677 -5.471 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.650 -8.536 -4.107 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.113 -7.573 -6.304 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.349 -9.434 -4.936 1.00 0.00 C ATOM 313 CZ PHE A 19 4.083 -8.952 -6.033 1.00 0.00 C ATOM 0 H PHE A 19 -0.098 -4.965 -2.151 1.00 0.00 H new ATOM 0 HA PHE A 19 0.945 -4.985 -4.920 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.720 -5.395 -3.164 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.744 -6.698 -2.516 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.448 -5.618 -5.682 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.077 -8.910 -3.271 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.668 -7.202 -7.153 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.321 -10.494 -4.729 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.623 -9.640 -6.667 1.00 0.00 H new ATOM 323 N ASN A 20 -0.505 -6.891 -5.542 1.00 0.00 N ATOM 324 CA ASN A 20 -1.313 -8.020 -5.971 1.00 0.00 C ATOM 325 C ASN A 20 -0.462 -9.286 -6.065 1.00 0.00 C ATOM 326 O ASN A 20 0.211 -9.517 -7.067 1.00 0.00 O ATOM 327 CB ASN A 20 -2.073 -7.694 -7.262 1.00 0.00 C ATOM 328 CG ASN A 20 -3.134 -8.756 -7.518 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.818 -9.912 -7.753 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.401 -8.408 -7.398 1.00 0.00 N ATOM 0 H ASN A 20 -0.098 -6.366 -6.316 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.076 -8.219 -5.219 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.540 -6.712 -7.182 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.380 -7.650 -8.102 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.134 -9.109 -7.502 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.647 -7.438 -7.202 1.00 0.00 H new ATOM 337 N HIS A 21 -0.519 -10.133 -5.033 1.00 0.00 N ATOM 338 CA HIS A 21 0.221 -11.402 -4.988 1.00 0.00 C ATOM 339 C HIS A 21 -0.387 -12.524 -5.857 1.00 0.00 C ATOM 340 O HIS A 21 -0.173 -13.701 -5.580 1.00 0.00 O ATOM 341 CB HIS A 21 0.475 -11.800 -3.525 1.00 0.00 C ATOM 342 CG HIS A 21 -0.744 -11.790 -2.643 1.00 0.00 C ATOM 343 ND1 HIS A 21 -0.985 -10.859 -1.631 1.00 0.00 N ATOM 344 CD2 HIS A 21 -1.783 -12.672 -2.711 1.00 0.00 C ATOM 345 CE1 HIS A 21 -2.178 -11.199 -1.115 1.00 0.00 C ATOM 346 NE2 HIS A 21 -2.676 -12.284 -1.738 1.00 0.00 N ATOM 0 H HIS A 21 -1.082 -9.959 -4.200 1.00 0.00 H new ATOM 0 HA HIS A 21 1.189 -11.240 -5.462 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.910 -12.799 -3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.216 -11.121 -3.103 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -1.884 -13.505 -3.390 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.671 -10.674 -0.310 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.563 -12.740 -1.525 1.00 0.00 H new ATOM 354 N ILE A 22 -1.135 -12.162 -6.910 1.00 0.00 N ATOM 355 CA ILE A 22 -1.612 -13.071 -7.960 1.00 0.00 C ATOM 356 C ILE A 22 -1.118 -12.583 -9.338 1.00 0.00 C ATOM 357 O ILE A 22 -0.680 -13.401 -10.144 1.00 0.00 O ATOM 358 CB ILE A 22 -3.156 -13.229 -7.918 1.00 0.00 C ATOM 359 CG1 ILE A 22 -3.672 -13.527 -6.487 1.00 0.00 C ATOM 360 CG2 ILE A 22 -3.588 -14.339 -8.895 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.197 -13.646 -6.370 1.00 0.00 C ATOM 0 H ILE A 22 -1.433 -11.198 -7.058 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.196 -14.062 -7.780 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.601 -12.282 -8.224 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.220 -14.456 -6.138 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.330 -12.736 -5.820 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.672 -14.449 -8.865 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.278 -14.075 -9.906 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.120 -15.280 -8.607 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.467 -13.855 -5.335 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.660 -12.711 -6.684 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.549 -14.457 -7.008 1.00 0.00 H new ATOM 373 N THR A 23 -1.122 -11.265 -9.598 1.00 0.00 N ATOM 374 CA THR A 23 -0.656 -10.680 -10.872 1.00 0.00 C ATOM 375 C THR A 23 0.751 -10.076 -10.814 1.00 0.00 C ATOM 376 O THR A 23 1.394 -9.964 -11.857 1.00 0.00 O ATOM 377 CB THR A 23 -1.613 -9.588 -11.376 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.585 -8.466 -10.523 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.064 -10.063 -11.487 1.00 0.00 C ATOM 0 H THR A 23 -1.450 -10.569 -8.928 1.00 0.00 H new ATOM 0 HA THR A 23 -0.632 -11.528 -11.557 1.00 0.00 H new ATOM 0 HB THR A 23 -1.259 -9.327 -12.373 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.200 -7.782 -10.862 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.688 -9.245 -11.848 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.121 -10.898 -12.185 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.418 -10.384 -10.507 1.00 0.00 H new ATOM 387 N ASN A 24 1.236 -9.714 -9.618 1.00 0.00 N ATOM 388 CA ASN A 24 2.454 -8.949 -9.304 1.00 0.00 C ATOM 389 C ASN A 24 2.301 -7.424 -9.482 1.00 0.00 C ATOM 390 O ASN A 24 3.293 -6.699 -9.388 1.00 0.00 O ATOM 391 CB ASN A 24 3.713 -9.501 -10.006 1.00 0.00 C ATOM 392 CG ASN A 24 3.889 -11.001 -9.844 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.466 -11.479 -8.879 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.395 -11.772 -10.792 1.00 0.00 N ATOM 0 H ASN A 24 0.740 -9.973 -8.765 1.00 0.00 H new ATOM 0 HA ASN A 24 2.605 -9.101 -8.235 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.661 -9.262 -11.068 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.593 -8.995 -9.608 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.491 -12.785 -10.727 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.916 -11.355 -11.590 1.00 0.00 H new ATOM 401 N ALA A 25 1.085 -6.911 -9.733 1.00 0.00 N ATOM 402 CA ALA A 25 0.846 -5.466 -9.775 1.00 0.00 C ATOM 403 C ALA A 25 1.138 -4.789 -8.417 1.00 0.00 C ATOM 404 O ALA A 25 1.021 -5.414 -7.363 1.00 0.00 O ATOM 405 CB ALA A 25 -0.595 -5.215 -10.231 1.00 0.00 C ATOM 0 H ALA A 25 0.256 -7.478 -9.909 1.00 0.00 H new ATOM 0 HA ALA A 25 1.535 -5.016 -10.489 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.784 -4.142 -10.266 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.742 -5.642 -11.223 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.285 -5.682 -9.529 1.00 0.00 H new ATOM 411 N SER A 26 1.494 -3.497 -8.430 1.00 0.00 N ATOM 412 CA SER A 26 1.849 -2.724 -7.231 1.00 0.00 C ATOM 413 C SER A 26 1.344 -1.280 -7.302 1.00 0.00 C ATOM 414 O SER A 26 1.202 -0.723 -8.389 1.00 0.00 O ATOM 415 CB SER A 26 3.364 -2.745 -6.979 1.00 0.00 C ATOM 416 OG SER A 26 4.095 -2.295 -8.101 1.00 0.00 O ATOM 0 H SER A 26 1.544 -2.950 -9.289 1.00 0.00 H new ATOM 0 HA SER A 26 1.350 -3.209 -6.392 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.597 -2.117 -6.119 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.675 -3.759 -6.727 1.00 0.00 H new ATOM 0 HG SER A 26 5.054 -2.322 -7.899 1.00 0.00 H new ATOM 422 N GLN A 27 1.046 -0.687 -6.138 1.00 0.00 N ATOM 423 CA GLN A 27 0.664 0.720 -5.995 1.00 0.00 C ATOM 424 C GLN A 27 1.300 1.336 -4.742 1.00 0.00 C ATOM 425 O GLN A 27 1.241 0.746 -3.663 1.00 0.00 O ATOM 426 CB GLN A 27 -0.876 0.862 -5.930 1.00 0.00 C ATOM 427 CG GLN A 27 -1.473 1.725 -7.055 1.00 0.00 C ATOM 428 CD GLN A 27 -1.023 3.189 -7.031 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.160 3.506 -7.032 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.930 4.144 -6.980 1.00 0.00 N ATOM 0 H GLN A 27 1.065 -1.187 -5.249 1.00 0.00 H new ATOM 0 HA GLN A 27 1.031 1.257 -6.870 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.324 -0.131 -5.971 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.150 1.296 -4.969 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.200 1.289 -8.016 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.560 1.690 -6.986 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.922 3.906 -6.978 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.640 5.121 -6.943 1.00 0.00 H new ATOM 439 N PHE A 28 1.833 2.558 -4.866 1.00 0.00 N ATOM 440 CA PHE A 28 2.343 3.356 -3.736 1.00 0.00 C ATOM 441 C PHE A 28 1.252 4.169 -3.017 1.00 0.00 C ATOM 442 O PHE A 28 1.534 4.983 -2.137 1.00 0.00 O ATOM 443 CB PHE A 28 3.558 4.178 -4.174 1.00 0.00 C ATOM 444 CG PHE A 28 4.773 3.303 -4.406 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.416 2.698 -3.308 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.234 3.052 -5.711 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.533 1.872 -3.511 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.349 2.219 -5.915 1.00 0.00 C ATOM 449 CZ PHE A 28 7.002 1.633 -4.815 1.00 0.00 C ATOM 0 H PHE A 28 1.925 3.030 -5.766 1.00 0.00 H new ATOM 0 HA PHE A 28 2.687 2.666 -2.965 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.320 4.720 -5.089 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.787 4.924 -3.412 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.049 2.870 -2.307 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.732 3.499 -6.556 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.032 1.420 -2.666 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.704 2.029 -6.917 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.863 1.000 -4.972 1.00 0.00 H new ATOM 459 N GLU A 29 0.004 3.965 -3.432 1.00 0.00 N ATOM 460 CA GLU A 29 -1.227 4.422 -2.791 1.00 0.00 C ATOM 461 C GLU A 29 -1.552 3.448 -1.640 1.00 0.00 C ATOM 462 O GLU A 29 -1.163 2.279 -1.691 1.00 0.00 O ATOM 463 CB GLU A 29 -2.312 4.388 -3.873 1.00 0.00 C ATOM 464 CG GLU A 29 -3.754 4.643 -3.431 1.00 0.00 C ATOM 465 CD GLU A 29 -4.747 4.543 -4.599 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.363 4.206 -5.753 1.00 0.00 O ATOM 467 OE2 GLU A 29 -5.951 4.786 -4.353 1.00 0.00 O ATOM 0 H GLU A 29 -0.187 3.439 -4.285 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.148 5.427 -2.377 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.056 5.129 -4.631 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.275 3.412 -4.356 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.029 3.922 -2.661 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.824 5.633 -2.981 1.00 0.00 H new ATOM 474 N ARG A 30 -2.270 3.906 -0.601 1.00 0.00 N ATOM 475 CA ARG A 30 -2.607 3.063 0.558 1.00 0.00 C ATOM 476 C ARG A 30 -4.112 3.144 0.870 1.00 0.00 C ATOM 477 O ARG A 30 -4.521 4.005 1.648 1.00 0.00 O ATOM 478 CB ARG A 30 -1.704 3.424 1.760 1.00 0.00 C ATOM 479 CG ARG A 30 -0.218 3.141 1.464 1.00 0.00 C ATOM 480 CD ARG A 30 0.758 3.768 2.470 1.00 0.00 C ATOM 481 NE ARG A 30 2.099 3.881 1.861 1.00 0.00 N ATOM 482 CZ ARG A 30 2.410 4.675 0.843 1.00 0.00 C ATOM 483 NH1 ARG A 30 1.648 5.669 0.466 1.00 0.00 N ATOM 484 NH2 ARG A 30 3.472 4.428 0.124 1.00 0.00 N ATOM 0 H ARG A 30 -2.629 4.859 -0.540 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.406 2.018 0.323 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.831 4.478 2.007 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.016 2.852 2.634 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.062 2.062 1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.019 3.512 0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.401 4.753 2.772 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.808 3.157 3.371 1.00 0.00 H new ATOM 0 HE ARG A 30 2.844 3.305 2.253 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.776 5.859 0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.926 6.254 -0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.062 3.626 0.345 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.711 5.037 -0.658 1.00 0.00 H new ATOM 498 N PRO A 31 -4.937 2.265 0.267 1.00 0.00 N ATOM 499 CA PRO A 31 -6.381 2.195 0.480 1.00 0.00 C ATOM 500 C PRO A 31 -6.743 1.142 1.551 1.00 0.00 C ATOM 501 O PRO A 31 -5.868 0.504 2.144 1.00 0.00 O ATOM 502 CB PRO A 31 -6.918 1.820 -0.906 1.00 0.00 C ATOM 503 CG PRO A 31 -5.868 0.834 -1.417 1.00 0.00 C ATOM 504 CD PRO A 31 -4.566 1.304 -0.766 1.00 0.00 C ATOM 0 HA PRO A 31 -6.808 3.124 0.857 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.907 1.365 -0.848 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.006 2.691 -1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.110 -0.190 -1.131 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.799 0.853 -2.505 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.023 0.463 -0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.908 1.763 -1.504 1.00 0.00 H new ATOM 512 N SER A 32 -8.045 0.928 1.776 1.00 0.00 N ATOM 513 CA SER A 32 -8.550 -0.148 2.644 1.00 0.00 C ATOM 514 C SER A 32 -9.795 -0.870 2.091 1.00 0.00 C ATOM 515 O SER A 32 -10.455 -1.584 2.850 1.00 0.00 O ATOM 516 CB SER A 32 -8.798 0.406 4.055 1.00 0.00 C ATOM 517 OG SER A 32 -9.149 -0.655 4.918 1.00 0.00 O ATOM 0 H SER A 32 -8.782 1.497 1.361 1.00 0.00 H new ATOM 0 HA SER A 32 -7.778 -0.917 2.681 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.904 0.909 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.595 1.150 4.031 1.00 0.00 H new ATOM 0 HG SER A 32 -9.592 -1.362 4.404 1.00 0.00 H new ATOM 523 N GLY A 33 -10.132 -0.680 0.806 1.00 0.00 N ATOM 524 CA GLY A 33 -11.306 -1.274 0.160 1.00 0.00 C ATOM 525 C GLY A 33 -11.632 -0.617 -1.171 1.00 0.00 C ATOM 526 O GLY A 33 -10.713 -0.094 -1.842 1.00 0.00 O ATOM 527 OXT GLY A 33 -12.808 -0.662 -1.576 1.00 0.00 O ATOM 0 H GLY A 33 -9.582 -0.096 0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -11.131 -2.338 0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -12.165 -1.187 0.825 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 13.084 0.328 -0.979 1.00 0.00 C HETATM 533 C2 NAG A 101 12.773 1.776 -1.411 1.00 0.00 C HETATM 534 C3 NAG A 101 11.521 1.730 -2.295 1.00 0.00 C HETATM 535 C4 NAG A 101 11.785 0.865 -3.529 1.00 0.00 C HETATM 536 C5 NAG A 101 12.176 -0.552 -3.093 1.00 0.00 C HETATM 537 C6 NAG A 101 12.523 -1.520 -4.221 1.00 0.00 C HETATM 538 C7 NAG A 101 13.535 3.210 0.434 1.00 0.00 C HETATM 539 C8 NAG A 101 13.108 4.212 1.513 1.00 0.00 C HETATM 540 N2 NAG A 101 12.546 2.652 -0.263 1.00 0.00 N HETATM 541 O3 NAG A 101 11.141 3.055 -2.740 1.00 0.00 O HETATM 542 O4 NAG A 101 10.549 0.840 -4.255 1.00 0.00 O HETATM 543 O5 NAG A 101 13.346 -0.460 -2.189 1.00 0.00 O HETATM 544 O6 NAG A 101 13.783 -1.119 -4.776 1.00 0.00 O HETATM 545 O7 NAG A 101 14.711 2.924 0.220 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.355 -0.762 -4.065 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.924 0.225 -3.817 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.585 2.983 -3.544 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.585 2.845 0.018 1.00 0.00 H new HETATM 0 H83 NAG A 101 12.561 5.033 1.051 1.00 0.00 H new HETATM 0 H82 NAG A 101 12.467 3.713 2.240 1.00 0.00 H new HETATM 0 H81 NAG A 101 13.992 4.603 2.017 1.00 0.00 H new HETATM 0 H62 NAG A 101 12.580 -2.541 -3.843 1.00 0.00 H new HETATM 0 H61 NAG A 101 11.748 -1.507 -4.987 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.288 -0.962 -2.612 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.599 1.258 -4.139 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.713 1.308 -1.698 1.00 0.00 H new HETATM 0 H2 NAG A 101 13.626 2.185 -1.952 1.00 0.00 H new