USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=12 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 20 ASN : amide:sc= 1.42 K(o=2.4,f=-4.7!) USER MOD Set 1.2: A 23 THR OG1 : rot -54:sc= 0.964 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -174:sc= 2.26 (180deg=1.15) USER MOD Set 2.2: A 18 TYR OH : rot -83:sc= 1.59 USER MOD Set 3.1: A 1 LYS N :NH3+ 136:sc= 1.5 (180deg=1.06) USER MOD Set 3.2: A 32 SER OG : rot -6:sc= 1.91 USER MOD Single : A 1 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0271) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -8:sc= 2.14 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0068 USER MOD Single : A 21 HIS : no HD1:sc= -0.107 K(o=-0.11,f=-1.1) USER MOD Single : A 24 ASN : amide:sc= 0.319 K(o=0.32,f=-0.72) USER MOD Single : A 26 SER OG : rot 34:sc= 0.699 USER MOD Single : A 27 GLN : amide:sc= 1.21 K(o=1.2,f=-0.88) USER MOD Single : A 101 NAG O3 : rot 157:sc= 0.0534 USER MOD Single : A 101 NAG O4 : rot -75:sc= 0.0569 USER MOD Single : A 101 NAG O6 : rot 30:sc= 0.177 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.086 -0.866 2.395 1.00 0.00 N ATOM 2 CA LYS A 1 -11.757 -2.299 2.553 1.00 0.00 C ATOM 3 C LYS A 1 -10.738 -2.695 1.489 1.00 0.00 C ATOM 4 O LYS A 1 -10.939 -2.358 0.329 1.00 0.00 O ATOM 5 CB LYS A 1 -13.007 -3.191 2.431 1.00 0.00 C ATOM 6 CG LYS A 1 -14.002 -3.063 3.600 1.00 0.00 C ATOM 7 CD LYS A 1 -13.440 -3.585 4.934 1.00 0.00 C ATOM 8 CE LYS A 1 -14.475 -3.526 6.069 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.580 -4.500 5.880 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.114 -0.735 2.479 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.605 -0.316 3.135 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.771 -0.539 1.460 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.344 -2.446 3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.523 -2.946 1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.689 -4.231 2.354 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.283 -2.016 3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.911 -3.612 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.104 -4.614 4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.566 -2.996 5.212 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.979 -3.723 7.019 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.888 -2.519 6.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.205 -4.481 6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.125 -4.247 5.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.185 -5.455 5.766 1.00 0.00 H new ATOM 25 N LEU A 2 -9.677 -3.403 1.888 1.00 0.00 N ATOM 26 CA LEU A 2 -8.652 -3.943 0.991 1.00 0.00 C ATOM 27 C LEU A 2 -9.308 -4.840 -0.091 1.00 0.00 C ATOM 28 O LEU A 2 -9.994 -5.794 0.282 1.00 0.00 O ATOM 29 CB LEU A 2 -7.658 -4.713 1.884 1.00 0.00 C ATOM 30 CG LEU A 2 -6.323 -5.119 1.239 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.494 -3.911 0.810 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.504 -5.896 2.275 1.00 0.00 C ATOM 0 H LEU A 2 -9.503 -3.622 2.869 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.124 -3.160 0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.441 -4.100 2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.152 -5.616 2.242 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.550 -5.714 0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.561 -4.251 0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.055 -3.325 0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.273 -3.294 1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.551 -6.194 1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.322 -5.263 3.144 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.055 -6.784 2.583 1.00 0.00 H new ATOM 44 N PRO A 3 -9.180 -4.537 -1.400 1.00 0.00 N ATOM 45 CA PRO A 3 -9.950 -5.212 -2.447 1.00 0.00 C ATOM 46 C PRO A 3 -9.384 -6.592 -2.848 1.00 0.00 C ATOM 47 O PRO A 3 -8.194 -6.855 -2.654 1.00 0.00 O ATOM 48 CB PRO A 3 -9.935 -4.244 -3.635 1.00 0.00 C ATOM 49 CG PRO A 3 -8.598 -3.527 -3.481 1.00 0.00 C ATOM 50 CD PRO A 3 -8.443 -3.420 -1.966 1.00 0.00 C ATOM 0 HA PRO A 3 -10.956 -5.434 -2.090 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.002 -4.772 -4.586 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.773 -3.547 -3.598 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.782 -4.092 -3.932 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.608 -2.546 -3.957 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.392 -3.462 -1.679 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.835 -2.471 -1.601 1.00 0.00 H new ATOM 58 N PRO A 4 -10.211 -7.459 -3.474 1.00 0.00 N ATOM 59 CA PRO A 4 -9.810 -8.782 -3.954 1.00 0.00 C ATOM 60 C PRO A 4 -8.496 -8.798 -4.746 1.00 0.00 C ATOM 61 O PRO A 4 -8.281 -7.992 -5.653 1.00 0.00 O ATOM 62 CB PRO A 4 -10.979 -9.286 -4.808 1.00 0.00 C ATOM 63 CG PRO A 4 -12.186 -8.611 -4.165 1.00 0.00 C ATOM 64 CD PRO A 4 -11.631 -7.253 -3.737 1.00 0.00 C ATOM 0 HA PRO A 4 -9.604 -9.428 -3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.867 -9.002 -5.854 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.061 -10.373 -4.780 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -13.012 -8.506 -4.868 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.561 -9.180 -3.315 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.778 -6.508 -4.519 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.143 -6.886 -2.847 1.00 0.00 H new ATOM 72 N GLY A 5 -7.616 -9.741 -4.395 1.00 0.00 N ATOM 73 CA GLY A 5 -6.340 -9.973 -5.070 1.00 0.00 C ATOM 74 C GLY A 5 -5.210 -9.013 -4.688 1.00 0.00 C ATOM 75 O GLY A 5 -4.067 -9.288 -5.041 1.00 0.00 O ATOM 0 H GLY A 5 -7.777 -10.378 -3.615 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.016 -10.992 -4.857 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.501 -9.908 -6.146 1.00 0.00 H new ATOM 79 N TRP A 6 -5.499 -7.890 -4.021 1.00 0.00 N ATOM 80 CA TRP A 6 -4.505 -7.007 -3.420 1.00 0.00 C ATOM 81 C TRP A 6 -4.187 -7.379 -1.969 1.00 0.00 C ATOM 82 O TRP A 6 -5.091 -7.683 -1.193 1.00 0.00 O ATOM 83 CB TRP A 6 -5.005 -5.569 -3.539 1.00 0.00 C ATOM 84 CG TRP A 6 -5.046 -5.061 -4.948 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.076 -5.208 -5.814 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.997 -4.365 -5.685 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.753 -4.618 -7.020 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.479 -4.087 -6.999 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.678 -3.963 -5.384 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.697 -3.432 -7.961 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.881 -3.312 -6.344 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.387 -3.046 -7.628 1.00 0.00 C ATOM 0 H TRP A 6 -6.456 -7.566 -3.883 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.563 -7.117 -3.958 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.005 -5.504 -3.110 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.361 -4.919 -2.946 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.007 -5.710 -5.595 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.378 -4.579 -7.825 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.274 -4.158 -4.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.095 -3.227 -8.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.874 -3.015 -6.092 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.769 -2.545 -8.359 1.00 0.00 H new ATOM 103 N GLU A 7 -2.915 -7.261 -1.577 1.00 0.00 N ATOM 104 CA GLU A 7 -2.492 -7.369 -0.180 1.00 0.00 C ATOM 105 C GLU A 7 -1.459 -6.292 0.204 1.00 0.00 C ATOM 106 O GLU A 7 -0.786 -5.706 -0.646 1.00 0.00 O ATOM 107 CB GLU A 7 -2.022 -8.796 0.142 1.00 0.00 C ATOM 108 CG GLU A 7 -0.852 -9.297 -0.719 1.00 0.00 C ATOM 109 CD GLU A 7 -0.278 -10.635 -0.232 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.373 -10.916 0.986 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.519 -11.250 -0.974 1.00 0.00 O ATOM 0 H GLU A 7 -2.146 -7.087 -2.225 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.361 -7.172 0.447 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.728 -8.839 1.191 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.864 -9.478 0.019 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.188 -9.406 -1.750 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.061 -8.547 -0.719 1.00 0.00 H new ATOM 118 N LYS A 8 -1.351 -6.011 1.511 1.00 0.00 N ATOM 119 CA LYS A 8 -0.452 -4.999 2.087 1.00 0.00 C ATOM 120 C LYS A 8 0.994 -5.527 2.135 1.00 0.00 C ATOM 121 O LYS A 8 1.228 -6.691 2.484 1.00 0.00 O ATOM 122 CB LYS A 8 -0.992 -4.638 3.484 1.00 0.00 C ATOM 123 CG LYS A 8 -0.402 -3.346 4.079 1.00 0.00 C ATOM 124 CD LYS A 8 -0.876 -3.104 5.525 1.00 0.00 C ATOM 125 CE LYS A 8 -2.391 -2.873 5.691 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.788 -1.470 5.424 1.00 0.00 N ATOM 0 H LYS A 8 -1.903 -6.496 2.218 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.426 -4.100 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.076 -4.535 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.786 -5.464 4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.686 -3.403 4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.688 -2.498 3.457 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.587 -3.961 6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.347 -2.238 5.923 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.932 -3.534 5.014 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.687 -3.143 6.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.796 -1.346 5.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.221 -0.830 6.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.626 -1.248 4.421 1.00 0.00 H new ATOM 140 N ARG A 9 1.976 -4.694 1.770 1.00 0.00 N ATOM 141 CA ARG A 9 3.373 -5.074 1.593 1.00 0.00 C ATOM 142 C ARG A 9 4.319 -3.960 2.058 1.00 0.00 C ATOM 143 O ARG A 9 3.889 -2.829 2.283 1.00 0.00 O ATOM 144 CB ARG A 9 3.509 -5.345 0.088 1.00 0.00 C ATOM 145 CG ARG A 9 4.608 -6.336 -0.280 1.00 0.00 C ATOM 146 CD ARG A 9 4.202 -7.814 -0.289 1.00 0.00 C ATOM 147 NE ARG A 9 3.299 -8.179 0.812 1.00 0.00 N ATOM 148 CZ ARG A 9 2.563 -9.275 0.876 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.756 -10.279 0.054 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.587 -9.313 1.745 1.00 0.00 N ATOM 0 H ARG A 9 1.809 -3.705 1.585 1.00 0.00 H new ATOM 0 HA ARG A 9 3.644 -5.945 2.190 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.558 -5.721 -0.288 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.703 -4.401 -0.422 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.987 -6.077 -1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.433 -6.210 0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.717 -8.044 -1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.100 -8.430 -0.232 1.00 0.00 H new ATOM 0 HE ARG A 9 3.235 -7.529 1.596 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.487 -10.224 -0.655 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.175 -11.114 0.124 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.411 -8.511 2.350 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.001 -10.145 1.818 1.00 0.00 H new ATOM 164 N MET A 10 5.617 -4.260 2.155 1.00 0.00 N ATOM 165 CA MET A 10 6.619 -3.296 2.603 1.00 0.00 C ATOM 166 C MET A 10 8.008 -3.637 2.055 1.00 0.00 C ATOM 167 O MET A 10 8.410 -4.798 2.017 1.00 0.00 O ATOM 168 CB MET A 10 6.661 -3.267 4.143 1.00 0.00 C ATOM 169 CG MET A 10 7.403 -2.030 4.663 1.00 0.00 C ATOM 170 SD MET A 10 7.687 -1.979 6.450 1.00 0.00 S ATOM 171 CE MET A 10 9.076 -3.138 6.580 1.00 0.00 C ATOM 0 H MET A 10 6.000 -5.177 1.925 1.00 0.00 H new ATOM 0 HA MET A 10 6.337 -2.314 2.222 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.644 -3.274 4.536 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.151 -4.168 4.511 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.367 -1.969 4.158 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.837 -1.143 4.378 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.380 -3.226 7.623 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.770 -4.116 6.208 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.914 -2.770 5.988 1.00 0.00 H new ATOM 181 N PHE A 11 8.731 -2.601 1.627 1.00 0.00 N ATOM 182 CA PHE A 11 10.142 -2.647 1.263 1.00 0.00 C ATOM 183 C PHE A 11 11.000 -2.748 2.531 1.00 0.00 C ATOM 184 O PHE A 11 10.746 -2.031 3.500 1.00 0.00 O ATOM 185 CB PHE A 11 10.480 -1.379 0.470 1.00 0.00 C ATOM 186 CG PHE A 11 9.827 -1.315 -0.896 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.345 -2.105 -1.943 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.736 -0.456 -1.141 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.768 -2.058 -3.223 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.161 -0.417 -2.425 1.00 0.00 C ATOM 191 CZ PHE A 11 8.671 -1.216 -3.463 1.00 0.00 C ATOM 0 H PHE A 11 8.329 -1.669 1.521 1.00 0.00 H new ATOM 0 HA PHE A 11 10.350 -3.522 0.646 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.174 -0.508 1.049 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.561 -1.316 0.348 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.191 -2.751 -1.760 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.345 0.167 -0.350 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.167 -2.668 -4.020 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.320 0.233 -2.615 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.219 -1.182 -4.444 1.00 0.00 H new ATOM 201 N ALA A 12 12.025 -3.611 2.532 1.00 0.00 N ATOM 202 CA ALA A 12 12.860 -3.880 3.711 1.00 0.00 C ATOM 203 C ALA A 12 13.583 -2.633 4.261 1.00 0.00 C ATOM 204 O ALA A 12 13.771 -2.510 5.468 1.00 0.00 O ATOM 205 CB ALA A 12 13.862 -4.983 3.353 1.00 0.00 C ATOM 0 H ALA A 12 12.300 -4.146 1.708 1.00 0.00 H new ATOM 0 HA ALA A 12 12.202 -4.203 4.518 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.492 -5.197 4.217 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.322 -5.885 3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.486 -4.652 2.522 1.00 0.00 H new ATOM 211 N ASN A 13 13.924 -1.681 3.388 1.00 0.00 N ATOM 212 CA ASN A 13 14.432 -0.343 3.706 1.00 0.00 C ATOM 213 C ASN A 13 13.360 0.622 4.273 1.00 0.00 C ATOM 214 O ASN A 13 13.649 1.801 4.464 1.00 0.00 O ATOM 215 CB ASN A 13 15.171 0.216 2.466 1.00 0.00 C ATOM 216 CG ASN A 13 14.357 0.159 1.177 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.926 -0.921 0.778 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.093 1.309 0.567 1.00 0.00 N ATOM 0 H ASN A 13 13.849 -1.832 2.382 1.00 0.00 H new ATOM 0 HA ASN A 13 15.140 -0.433 4.530 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.452 1.251 2.660 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.095 -0.344 2.324 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.473 2.181 0.935 1.00 0.00 H new ATOM 224 N GLY A 14 12.136 0.146 4.540 1.00 0.00 N ATOM 225 CA GLY A 14 11.086 0.859 5.271 1.00 0.00 C ATOM 226 C GLY A 14 10.144 1.686 4.398 1.00 0.00 C ATOM 227 O GLY A 14 10.146 2.914 4.479 1.00 0.00 O ATOM 0 H GLY A 14 11.841 -0.783 4.240 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.496 0.133 5.831 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.555 1.519 6.001 1.00 0.00 H new ATOM 231 N THR A 15 9.314 1.061 3.551 1.00 0.00 N ATOM 232 CA THR A 15 8.234 1.784 2.845 1.00 0.00 C ATOM 233 C THR A 15 7.087 0.842 2.502 1.00 0.00 C ATOM 234 O THR A 15 7.330 -0.212 1.924 1.00 0.00 O ATOM 235 CB THR A 15 8.779 2.499 1.600 1.00 0.00 C ATOM 236 OG1 THR A 15 9.688 3.490 2.013 1.00 0.00 O ATOM 237 CG2 THR A 15 7.727 3.263 0.803 1.00 0.00 C ATOM 0 H THR A 15 9.364 0.065 3.336 1.00 0.00 H new ATOM 0 HA THR A 15 7.838 2.550 3.512 1.00 0.00 H new ATOM 0 HB THR A 15 9.204 1.710 0.980 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.655 3.578 2.988 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.197 3.738 -0.058 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.957 2.572 0.461 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.275 4.027 1.436 1.00 0.00 H new ATOM 245 N VAL A 16 5.847 1.219 2.841 1.00 0.00 N ATOM 246 CA VAL A 16 4.658 0.363 2.693 1.00 0.00 C ATOM 247 C VAL A 16 3.963 0.654 1.366 1.00 0.00 C ATOM 248 O VAL A 16 3.877 1.799 0.926 1.00 0.00 O ATOM 249 CB VAL A 16 3.683 0.565 3.882 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.254 0.046 3.643 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.219 -0.178 5.111 1.00 0.00 C ATOM 0 H VAL A 16 5.637 2.138 3.231 1.00 0.00 H new ATOM 0 HA VAL A 16 4.978 -0.679 2.696 1.00 0.00 H new ATOM 0 HB VAL A 16 3.626 1.645 4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.647 0.232 4.529 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.817 0.563 2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.285 -1.025 3.442 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.535 -0.037 5.948 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.303 -1.241 4.886 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.201 0.215 5.375 1.00 0.00 H new ATOM 261 N TYR A 17 3.467 -0.413 0.740 1.00 0.00 N ATOM 262 CA TYR A 17 2.733 -0.382 -0.520 1.00 0.00 C ATOM 263 C TYR A 17 1.704 -1.517 -0.577 1.00 0.00 C ATOM 264 O TYR A 17 1.599 -2.336 0.337 1.00 0.00 O ATOM 265 CB TYR A 17 3.740 -0.466 -1.683 1.00 0.00 C ATOM 266 CG TYR A 17 4.541 -1.752 -1.781 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.702 -1.883 -1.001 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.181 -2.777 -2.683 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.551 -2.988 -1.172 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.021 -3.894 -2.851 1.00 0.00 C ATOM 271 CZ TYR A 17 6.228 -3.981 -2.122 1.00 0.00 C ATOM 272 OH TYR A 17 7.061 -5.039 -2.309 1.00 0.00 O ATOM 0 H TYR A 17 3.571 -1.357 1.112 1.00 0.00 H new ATOM 0 HA TYR A 17 2.177 0.552 -0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.197 -0.328 -2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.438 0.367 -1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.943 -1.129 -0.266 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.261 -2.704 -3.244 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.449 -3.078 -0.578 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.744 -4.682 -3.535 1.00 0.00 H new ATOM 0 HH TYR A 17 6.690 -5.630 -2.998 1.00 0.00 H new ATOM 282 N TYR A 18 0.969 -1.589 -1.682 1.00 0.00 N ATOM 283 CA TYR A 18 -0.001 -2.631 -1.987 1.00 0.00 C ATOM 284 C TYR A 18 0.444 -3.443 -3.190 1.00 0.00 C ATOM 285 O TYR A 18 0.864 -2.901 -4.211 1.00 0.00 O ATOM 286 CB TYR A 18 -1.379 -2.001 -2.182 1.00 0.00 C ATOM 287 CG TYR A 18 -1.823 -1.428 -0.864 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.382 -2.294 0.093 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.476 -0.107 -0.523 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.628 -1.831 1.392 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.653 0.335 0.794 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.248 -0.520 1.746 1.00 0.00 C ATOM 293 OH TYR A 18 -2.508 -0.072 2.999 1.00 0.00 O ATOM 0 H TYR A 18 1.038 -0.890 -2.422 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.068 -3.328 -1.152 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.336 -1.220 -2.941 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.092 -2.747 -2.532 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.621 -3.313 -0.173 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.076 0.561 -1.272 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.105 -2.473 2.117 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.335 1.327 1.080 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.433 0.249 3.046 1.00 0.00 H new ATOM 303 N PHE A 19 0.355 -4.760 -3.035 1.00 0.00 N ATOM 304 CA PHE A 19 0.860 -5.762 -3.951 1.00 0.00 C ATOM 305 C PHE A 19 -0.290 -6.672 -4.377 1.00 0.00 C ATOM 306 O PHE A 19 -0.901 -7.349 -3.551 1.00 0.00 O ATOM 307 CB PHE A 19 1.981 -6.522 -3.238 1.00 0.00 C ATOM 308 CG PHE A 19 2.622 -7.605 -4.072 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.626 -7.256 -4.994 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.233 -8.952 -3.925 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.264 -8.252 -5.746 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.871 -9.949 -4.684 1.00 0.00 C ATOM 313 CZ PHE A 19 3.891 -9.600 -5.588 1.00 0.00 C ATOM 0 H PHE A 19 -0.098 -5.174 -2.220 1.00 0.00 H new ATOM 0 HA PHE A 19 1.269 -5.318 -4.859 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.749 -5.812 -2.933 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.580 -6.969 -2.328 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.905 -6.221 -5.122 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.448 -9.217 -3.232 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.042 -7.985 -6.446 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.578 -10.983 -4.573 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.389 -10.368 -6.162 1.00 0.00 H new ATOM 323 N ASN A 20 -0.618 -6.658 -5.666 1.00 0.00 N ATOM 324 CA ASN A 20 -1.599 -7.548 -6.251 1.00 0.00 C ATOM 325 C ASN A 20 -1.017 -8.961 -6.381 1.00 0.00 C ATOM 326 O ASN A 20 -0.324 -9.269 -7.350 1.00 0.00 O ATOM 327 CB ASN A 20 -2.060 -6.981 -7.593 1.00 0.00 C ATOM 328 CG ASN A 20 -3.193 -7.823 -8.143 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.954 -8.838 -8.785 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.432 -7.456 -7.887 1.00 0.00 N ATOM 0 H ASN A 20 -0.199 -6.015 -6.338 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.473 -7.623 -5.604 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.388 -5.949 -7.469 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.229 -6.968 -8.298 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.211 -8.021 -8.225 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.612 -6.607 -7.351 1.00 0.00 H new ATOM 337 N HIS A 21 -1.310 -9.841 -5.426 1.00 0.00 N ATOM 338 CA HIS A 21 -0.796 -11.211 -5.397 1.00 0.00 C ATOM 339 C HIS A 21 -1.366 -12.133 -6.491 1.00 0.00 C ATOM 340 O HIS A 21 -1.019 -13.312 -6.516 1.00 0.00 O ATOM 341 CB HIS A 21 -0.982 -11.778 -3.984 1.00 0.00 C ATOM 342 CG HIS A 21 -2.417 -11.957 -3.553 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.100 -11.117 -2.676 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.238 -12.984 -3.918 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.316 -11.656 -2.522 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.432 -12.776 -3.261 1.00 0.00 N ATOM 0 H HIS A 21 -1.920 -9.620 -4.639 1.00 0.00 H new ATOM 0 HA HIS A 21 0.266 -11.170 -5.638 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.478 -12.743 -3.927 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.485 -11.116 -3.275 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.000 -13.797 -4.588 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.095 -11.250 -1.893 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.260 -13.368 -3.324 1.00 0.00 H new ATOM 354 N ILE A 22 -2.208 -11.624 -7.405 1.00 0.00 N ATOM 355 CA ILE A 22 -2.671 -12.361 -8.593 1.00 0.00 C ATOM 356 C ILE A 22 -1.801 -12.025 -9.827 1.00 0.00 C ATOM 357 O ILE A 22 -1.752 -12.808 -10.773 1.00 0.00 O ATOM 358 CB ILE A 22 -4.189 -12.105 -8.808 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.978 -12.576 -7.558 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.722 -12.799 -10.077 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.500 -12.397 -7.637 1.00 0.00 C ATOM 0 H ILE A 22 -2.590 -10.681 -7.340 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.550 -13.433 -8.436 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.332 -11.034 -8.949 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.761 -13.631 -7.388 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.609 -12.031 -6.689 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.787 -12.592 -10.185 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.188 -12.422 -10.949 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.569 -13.875 -9.995 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.957 -12.756 -6.715 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.736 -11.341 -7.771 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.890 -12.966 -8.481 1.00 0.00 H new ATOM 373 N THR A 23 -1.078 -10.895 -9.814 1.00 0.00 N ATOM 374 CA THR A 23 -0.345 -10.368 -10.986 1.00 0.00 C ATOM 375 C THR A 23 1.087 -9.907 -10.701 1.00 0.00 C ATOM 376 O THR A 23 1.885 -9.833 -11.634 1.00 0.00 O ATOM 377 CB THR A 23 -1.084 -9.163 -11.586 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.207 -8.161 -10.603 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.478 -9.502 -12.119 1.00 0.00 C ATOM 0 H THR A 23 -0.982 -10.312 -8.983 1.00 0.00 H new ATOM 0 HA THR A 23 -0.297 -11.216 -11.669 1.00 0.00 H new ATOM 0 HB THR A 23 -0.491 -8.824 -12.435 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.630 -8.537 -9.803 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.940 -8.603 -12.527 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.395 -10.255 -12.902 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.094 -9.889 -11.307 1.00 0.00 H new ATOM 387 N ASN A 24 1.419 -9.625 -9.435 1.00 0.00 N ATOM 388 CA ASN A 24 2.632 -8.980 -8.916 1.00 0.00 C ATOM 389 C ASN A 24 2.616 -7.443 -9.070 1.00 0.00 C ATOM 390 O ASN A 24 3.627 -6.804 -8.778 1.00 0.00 O ATOM 391 CB ASN A 24 3.937 -9.605 -9.458 1.00 0.00 C ATOM 392 CG ASN A 24 3.984 -11.123 -9.378 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.411 -11.706 -8.394 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.560 -11.794 -10.429 1.00 0.00 N ATOM 0 H ASN A 24 0.783 -9.866 -8.675 1.00 0.00 H new ATOM 0 HA ASN A 24 2.621 -9.182 -7.845 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.066 -9.303 -10.497 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.780 -9.197 -8.901 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.586 -12.814 -10.428 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.206 -11.294 -11.244 1.00 0.00 H new ATOM 401 N ALA A 25 1.510 -6.827 -9.524 1.00 0.00 N ATOM 402 CA ALA A 25 1.444 -5.370 -9.666 1.00 0.00 C ATOM 403 C ALA A 25 1.560 -4.670 -8.299 1.00 0.00 C ATOM 404 O ALA A 25 0.841 -5.018 -7.365 1.00 0.00 O ATOM 405 CB ALA A 25 0.142 -4.988 -10.383 1.00 0.00 C ATOM 0 H ALA A 25 0.657 -7.316 -9.796 1.00 0.00 H new ATOM 0 HA ALA A 25 2.289 -5.032 -10.266 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.090 -3.905 -10.490 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.120 -5.452 -11.369 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.710 -5.336 -9.800 1.00 0.00 H new ATOM 411 N SER A 26 2.450 -3.679 -8.175 1.00 0.00 N ATOM 412 CA SER A 26 2.728 -2.973 -6.917 1.00 0.00 C ATOM 413 C SER A 26 2.448 -1.474 -7.034 1.00 0.00 C ATOM 414 O SER A 26 3.061 -0.816 -7.877 1.00 0.00 O ATOM 415 CB SER A 26 4.185 -3.186 -6.501 1.00 0.00 C ATOM 416 OG SER A 26 5.037 -2.655 -7.497 1.00 0.00 O ATOM 0 H SER A 26 3.007 -3.339 -8.959 1.00 0.00 H new ATOM 0 HA SER A 26 2.063 -3.386 -6.159 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.377 -2.700 -5.545 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.385 -4.249 -6.364 1.00 0.00 H new ATOM 0 HG SER A 26 4.623 -1.859 -7.891 1.00 0.00 H new ATOM 422 N GLN A 27 1.580 -0.938 -6.169 1.00 0.00 N ATOM 423 CA GLN A 27 1.207 0.481 -6.121 1.00 0.00 C ATOM 424 C GLN A 27 1.253 0.993 -4.676 1.00 0.00 C ATOM 425 O GLN A 27 0.948 0.254 -3.743 1.00 0.00 O ATOM 426 CB GLN A 27 -0.197 0.660 -6.725 1.00 0.00 C ATOM 427 CG GLN A 27 -0.170 0.560 -8.259 1.00 0.00 C ATOM 428 CD GLN A 27 -1.558 0.711 -8.874 1.00 0.00 C ATOM 429 OE1 GLN A 27 -2.167 -0.246 -9.324 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.101 1.910 -8.923 1.00 0.00 N ATOM 0 H GLN A 27 1.103 -1.496 -5.461 1.00 0.00 H new ATOM 0 HA GLN A 27 1.918 1.065 -6.706 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.867 -0.100 -6.322 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.600 1.629 -6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.488 1.331 -8.660 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.251 -0.402 -8.551 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.597 2.714 -8.549 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.026 2.035 -9.335 1.00 0.00 H new ATOM 439 N PHE A 28 1.623 2.261 -4.475 1.00 0.00 N ATOM 440 CA PHE A 28 1.655 2.882 -3.143 1.00 0.00 C ATOM 441 C PHE A 28 0.262 3.362 -2.717 1.00 0.00 C ATOM 442 O PHE A 28 -0.063 3.375 -1.532 1.00 0.00 O ATOM 443 CB PHE A 28 2.630 4.064 -3.163 1.00 0.00 C ATOM 444 CG PHE A 28 4.062 3.640 -3.403 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.792 3.051 -2.357 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.649 3.789 -4.673 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.107 2.614 -2.578 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.967 3.350 -4.894 1.00 0.00 C ATOM 449 CZ PHE A 28 6.697 2.760 -3.846 1.00 0.00 C ATOM 0 H PHE A 28 1.909 2.887 -5.228 1.00 0.00 H new ATOM 0 HA PHE A 28 1.986 2.136 -2.420 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.328 4.765 -3.942 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.568 4.596 -2.214 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.341 2.935 -1.383 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.088 4.240 -5.478 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.668 2.164 -1.772 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.419 3.466 -5.868 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.708 2.420 -4.015 1.00 0.00 H new ATOM 459 N GLU A 29 -0.543 3.748 -3.707 1.00 0.00 N ATOM 460 CA GLU A 29 -1.893 4.283 -3.601 1.00 0.00 C ATOM 461 C GLU A 29 -2.785 3.323 -2.795 1.00 0.00 C ATOM 462 O GLU A 29 -3.121 2.234 -3.257 1.00 0.00 O ATOM 463 CB GLU A 29 -2.457 4.538 -5.018 1.00 0.00 C ATOM 464 CG GLU A 29 -1.535 5.351 -5.952 1.00 0.00 C ATOM 465 CD GLU A 29 -0.542 4.466 -6.729 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.540 4.156 -6.173 1.00 0.00 O ATOM 467 OE2 GLU A 29 -0.897 4.041 -7.850 1.00 0.00 O ATOM 0 H GLU A 29 -0.240 3.688 -4.679 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.873 5.233 -3.066 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.667 3.577 -5.487 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.408 5.062 -4.925 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.146 5.912 -6.660 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.980 6.080 -5.362 1.00 0.00 H new ATOM 474 N ARG A 30 -3.157 3.735 -1.575 1.00 0.00 N ATOM 475 CA ARG A 30 -3.821 2.893 -0.575 1.00 0.00 C ATOM 476 C ARG A 30 -5.286 2.597 -0.936 1.00 0.00 C ATOM 477 O ARG A 30 -6.122 3.496 -0.827 1.00 0.00 O ATOM 478 CB ARG A 30 -3.680 3.564 0.802 1.00 0.00 C ATOM 479 CG ARG A 30 -4.367 2.748 1.905 1.00 0.00 C ATOM 480 CD ARG A 30 -4.061 3.287 3.306 1.00 0.00 C ATOM 481 NE ARG A 30 -4.599 2.375 4.330 1.00 0.00 N ATOM 482 CZ ARG A 30 -4.927 2.637 5.589 1.00 0.00 C ATOM 483 NH1 ARG A 30 -4.818 3.844 6.093 1.00 0.00 N ATOM 484 NH2 ARG A 30 -5.374 1.684 6.374 1.00 0.00 N ATOM 0 H ARG A 30 -2.999 4.689 -1.250 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.334 1.918 -0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.623 3.683 1.042 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.113 4.564 0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.445 2.757 1.742 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.044 1.709 1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.984 3.396 3.435 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.498 4.278 3.426 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.739 1.410 4.030 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.474 4.610 5.513 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.078 4.016 7.064 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.471 0.733 6.017 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.624 1.894 7.340 1.00 0.00 H new ATOM 498 N PRO A 31 -5.660 1.353 -1.300 1.00 0.00 N ATOM 499 CA PRO A 31 -7.018 1.029 -1.727 1.00 0.00 C ATOM 500 C PRO A 31 -7.947 0.716 -0.555 1.00 0.00 C ATOM 501 O PRO A 31 -8.555 -0.343 -0.400 1.00 0.00 O ATOM 502 CB PRO A 31 -6.838 -0.122 -2.673 1.00 0.00 C ATOM 503 CG PRO A 31 -5.701 -0.921 -2.035 1.00 0.00 C ATOM 504 CD PRO A 31 -4.821 0.163 -1.411 1.00 0.00 C ATOM 0 HA PRO A 31 -7.515 1.871 -2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.747 -0.716 -2.762 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.579 0.217 -3.676 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.071 -1.620 -1.285 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.155 -1.506 -2.775 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.455 -0.148 -0.433 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.946 0.359 -2.031 1.00 0.00 H new ATOM 512 N SER A 32 -8.094 1.739 0.260 1.00 0.00 N ATOM 513 CA SER A 32 -8.977 1.812 1.437 1.00 0.00 C ATOM 514 C SER A 32 -8.759 0.708 2.503 1.00 0.00 C ATOM 515 O SER A 32 -9.708 0.308 3.184 1.00 0.00 O ATOM 516 CB SER A 32 -10.435 1.891 0.957 1.00 0.00 C ATOM 517 OG SER A 32 -10.865 0.651 0.416 1.00 0.00 O ATOM 0 H SER A 32 -7.573 2.605 0.121 1.00 0.00 H new ATOM 0 HA SER A 32 -8.710 2.720 1.978 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.080 2.171 1.790 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.531 2.672 0.203 1.00 0.00 H new ATOM 0 HG SER A 32 -10.107 0.031 0.375 1.00 0.00 H new ATOM 523 N GLY A 33 -7.528 0.191 2.641 1.00 0.00 N ATOM 524 CA GLY A 33 -7.133 -0.837 3.617 1.00 0.00 C ATOM 525 C GLY A 33 -5.711 -0.625 4.114 1.00 0.00 C ATOM 526 O GLY A 33 -4.867 -0.167 3.319 1.00 0.00 O ATOM 527 OXT GLY A 33 -5.429 -0.794 5.318 1.00 0.00 O ATOM 0 H GLY A 33 -6.750 0.489 2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.820 -0.819 4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.215 -1.823 3.160 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.925 1.447 -0.284 1.00 0.00 C HETATM 533 C2 NAG A 101 12.506 2.918 -0.478 1.00 0.00 C HETATM 534 C3 NAG A 101 11.278 2.920 -1.396 1.00 0.00 C HETATM 535 C4 NAG A 101 11.637 2.302 -2.748 1.00 0.00 C HETATM 536 C5 NAG A 101 12.139 0.867 -2.549 1.00 0.00 C HETATM 537 C6 NAG A 101 12.603 0.153 -3.816 1.00 0.00 C HETATM 538 C7 NAG A 101 13.112 4.078 1.606 1.00 0.00 C HETATM 539 C8 NAG A 101 12.581 4.850 2.821 1.00 0.00 C HETATM 540 N2 NAG A 101 12.188 3.571 0.791 1.00 0.00 N HETATM 541 O3 NAG A 101 10.796 4.265 -1.625 1.00 0.00 O HETATM 542 O4 NAG A 101 10.420 2.299 -3.505 1.00 0.00 O HETATM 543 O5 NAG A 101 13.275 0.893 -1.596 1.00 0.00 O HETATM 544 O6 NAG A 101 13.859 0.724 -4.208 1.00 0.00 O HETATM 545 O7 NAG A 101 14.312 3.921 1.390 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.337 1.039 -3.413 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.831 1.588 -3.175 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.289 4.293 -2.463 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.208 3.642 1.066 1.00 0.00 H new HETATM 0 H83 NAG A 101 11.979 5.693 2.482 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.967 4.189 3.432 1.00 0.00 H new HETATM 0 H81 NAG A 101 13.419 5.217 3.413 1.00 0.00 H new HETATM 0 H62 NAG A 101 12.710 -0.916 -3.634 1.00 0.00 H new HETATM 0 H61 NAG A 101 11.866 0.269 -4.611 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.280 0.305 -2.182 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.426 2.859 -3.254 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.498 2.338 -0.904 1.00 0.00 H new HETATM 0 H2 NAG A 101 13.332 3.478 -0.915 1.00 0.00 H new