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 ASNHD22 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 2.55 K(o=2.7,f=-11!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.141 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 179:sc= 0.393! (180deg=-0.00123!) USER MOD Set 2.2: A 18 TYR OH : rot -79:sc= 1.2 USER MOD Single : A 1 LYS N :NH3+ 144:sc= 0.159 (180deg=-1.48!) USER MOD Single : A 1 LYS NZ :NH3+ -157:sc= 3.23 (180deg=2.83) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -1:sc= 2.11 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0938 K(o=-0.094,f=-0.99) USER MOD Single : A 24 ASN : amide:sc= 0.165 K(o=0.16,f=-0.54) USER MOD Single : A 26 SER OG : rot 33:sc= 1.04 USER MOD Single : A 27 GLN : amide:sc= 1.05 K(o=1,f=-0.16) USER MOD Single : A 32 SER OG : rot 53:sc= 0.423 USER MOD Single : A 101 NAG O3 : rot 150:sc= 0.0797 USER MOD Single : A 101 NAG O4 : rot -73:sc= 1.39 USER MOD Single : A 101 NAG O6 : rot 33:sc= 0.0359 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -4.892 -7.362 4.863 1.00 0.00 N ATOM 2 CA LYS A 1 -6.301 -6.925 4.797 1.00 0.00 C ATOM 3 C LYS A 1 -6.554 -6.101 3.530 1.00 0.00 C ATOM 4 O LYS A 1 -6.375 -4.885 3.586 1.00 0.00 O ATOM 5 CB LYS A 1 -6.668 -6.119 6.067 1.00 0.00 C ATOM 6 CG LYS A 1 -8.087 -5.496 6.054 1.00 0.00 C ATOM 7 CD LYS A 1 -8.233 -4.192 6.863 1.00 0.00 C ATOM 8 CE LYS A 1 -7.207 -3.079 6.569 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.066 -2.740 5.131 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.571 -7.350 5.852 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.810 -8.327 4.483 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.302 -6.717 4.300 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.940 -7.807 4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.582 -6.775 6.934 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.937 -5.321 6.197 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.371 -5.298 5.020 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.793 -6.229 6.444 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.231 -3.791 6.686 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.173 -4.440 7.923 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.497 -2.181 7.115 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.235 -3.387 6.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.137 -2.303 4.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.147 -3.606 4.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.816 -2.074 4.856 1.00 0.00 H new ATOM 25 N LEU A 2 -7.000 -6.723 2.435 1.00 0.00 N ATOM 26 CA LEU A 2 -7.499 -6.063 1.216 1.00 0.00 C ATOM 27 C LEU A 2 -8.424 -7.009 0.415 1.00 0.00 C ATOM 28 O LEU A 2 -8.445 -8.208 0.701 1.00 0.00 O ATOM 29 CB LEU A 2 -6.333 -5.583 0.329 1.00 0.00 C ATOM 30 CG LEU A 2 -5.695 -4.217 0.656 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.891 -3.764 -0.563 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.680 -3.085 0.980 1.00 0.00 C ATOM 0 H LEU A 2 -7.026 -7.740 2.366 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.077 -5.192 1.525 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.548 -6.338 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.688 -5.549 -0.701 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.100 -4.384 1.554 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.429 -2.799 -0.356 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.115 -4.498 -0.780 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.555 -3.672 -1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.126 -2.171 1.194 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.337 -2.919 0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.277 -3.360 1.850 1.00 0.00 H new ATOM 44 N PRO A 3 -9.210 -6.493 -0.558 1.00 0.00 N ATOM 45 CA PRO A 3 -10.045 -7.309 -1.442 1.00 0.00 C ATOM 46 C PRO A 3 -9.281 -8.461 -2.136 1.00 0.00 C ATOM 47 O PRO A 3 -8.157 -8.240 -2.599 1.00 0.00 O ATOM 48 CB PRO A 3 -10.626 -6.337 -2.474 1.00 0.00 C ATOM 49 CG PRO A 3 -10.668 -5.011 -1.720 1.00 0.00 C ATOM 50 CD PRO A 3 -9.414 -5.079 -0.854 1.00 0.00 C ATOM 0 HA PRO A 3 -10.816 -7.812 -0.858 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.001 -6.274 -3.364 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.619 -6.645 -2.803 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.646 -4.158 -2.399 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.572 -4.916 -1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.554 -4.661 -1.378 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.540 -4.502 0.062 1.00 0.00 H new ATOM 58 N PRO A 4 -9.891 -9.664 -2.262 1.00 0.00 N ATOM 59 CA PRO A 4 -9.281 -10.872 -2.825 1.00 0.00 C ATOM 60 C PRO A 4 -8.463 -10.668 -4.109 1.00 0.00 C ATOM 61 O PRO A 4 -9.010 -10.528 -5.201 1.00 0.00 O ATOM 62 CB PRO A 4 -10.430 -11.869 -3.017 1.00 0.00 C ATOM 63 CG PRO A 4 -11.370 -11.512 -1.873 1.00 0.00 C ATOM 64 CD PRO A 4 -11.226 -9.994 -1.770 1.00 0.00 C ATOM 0 HA PRO A 4 -8.523 -11.240 -2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.910 -11.753 -3.988 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.087 -12.901 -2.953 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.397 -11.806 -2.088 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.084 -12.008 -0.946 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.991 -9.492 -2.362 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.351 -9.663 -0.739 1.00 0.00 H new ATOM 72 N GLY A 5 -7.135 -10.681 -3.957 1.00 0.00 N ATOM 73 CA GLY A 5 -6.162 -10.525 -5.039 1.00 0.00 C ATOM 74 C GLY A 5 -5.103 -9.471 -4.727 1.00 0.00 C ATOM 75 O GLY A 5 -3.936 -9.686 -5.039 1.00 0.00 O ATOM 0 H GLY A 5 -6.694 -10.805 -3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.674 -11.482 -5.225 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.684 -10.250 -5.956 1.00 0.00 H new ATOM 79 N TRP A 6 -5.495 -8.332 -4.147 1.00 0.00 N ATOM 80 CA TRP A 6 -4.555 -7.346 -3.602 1.00 0.00 C ATOM 81 C TRP A 6 -4.233 -7.598 -2.121 1.00 0.00 C ATOM 82 O TRP A 6 -5.090 -8.078 -1.383 1.00 0.00 O ATOM 83 CB TRP A 6 -5.078 -5.922 -3.856 1.00 0.00 C ATOM 84 CG TRP A 6 -4.171 -5.093 -4.714 1.00 0.00 C ATOM 85 CD1 TRP A 6 -3.007 -4.542 -4.305 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.292 -4.761 -6.132 1.00 0.00 C ATOM 87 NE1 TRP A 6 -2.388 -3.910 -5.369 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.134 -4.023 -6.523 1.00 0.00 C ATOM 89 CE3 TRP A 6 -5.254 -5.024 -7.134 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.926 -3.597 -7.844 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -5.069 -4.577 -8.457 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.903 -3.875 -8.815 1.00 0.00 C ATOM 0 H TRP A 6 -6.474 -8.067 -4.042 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.607 -7.456 -4.128 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.057 -5.983 -4.331 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.218 -5.420 -2.899 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.618 -4.588 -3.299 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.494 -3.423 -5.307 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.146 -5.577 -6.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.026 -3.062 -8.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.827 -4.774 -9.201 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.759 -3.550 -9.835 1.00 0.00 H new ATOM 103 N GLU A 7 -3.036 -7.209 -1.662 1.00 0.00 N ATOM 104 CA GLU A 7 -2.675 -7.184 -0.239 1.00 0.00 C ATOM 105 C GLU A 7 -1.658 -6.086 0.118 1.00 0.00 C ATOM 106 O GLU A 7 -0.928 -5.587 -0.738 1.00 0.00 O ATOM 107 CB GLU A 7 -2.169 -8.561 0.240 1.00 0.00 C ATOM 108 CG GLU A 7 -3.219 -9.352 1.043 1.00 0.00 C ATOM 109 CD GLU A 7 -3.825 -8.560 2.214 1.00 0.00 C ATOM 110 OE1 GLU A 7 -3.189 -7.604 2.722 1.00 0.00 O ATOM 111 OE2 GLU A 7 -4.952 -8.878 2.655 1.00 0.00 O ATOM 0 H GLU A 7 -2.283 -6.899 -2.276 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.596 -6.941 0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.865 -9.150 -0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.281 -8.419 0.857 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.020 -9.661 0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.759 -10.261 1.430 1.00 0.00 H new ATOM 118 N LYS A 8 -1.594 -5.733 1.412 1.00 0.00 N ATOM 119 CA LYS A 8 -0.615 -4.790 1.979 1.00 0.00 C ATOM 120 C LYS A 8 0.736 -5.484 2.169 1.00 0.00 C ATOM 121 O LYS A 8 0.793 -6.583 2.728 1.00 0.00 O ATOM 122 CB LYS A 8 -1.138 -4.264 3.327 1.00 0.00 C ATOM 123 CG LYS A 8 -0.263 -3.131 3.906 1.00 0.00 C ATOM 124 CD LYS A 8 -0.602 -2.802 5.368 1.00 0.00 C ATOM 125 CE LYS A 8 -2.059 -2.380 5.583 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.323 -1.000 5.122 1.00 0.00 N ATOM 0 H LYS A 8 -2.238 -6.105 2.111 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.479 -3.953 1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.158 -3.901 3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.180 -5.086 4.041 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.786 -3.418 3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.389 -2.235 3.298 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.391 -3.675 5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.053 -2.002 5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.716 -3.069 5.052 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.304 -2.459 6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.326 -0.769 5.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.730 -0.335 5.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.100 -0.924 4.109 1.00 0.00 H new ATOM 140 N ARG A 9 1.829 -4.843 1.742 1.00 0.00 N ATOM 141 CA ARG A 9 3.229 -5.277 1.902 1.00 0.00 C ATOM 142 C ARG A 9 4.062 -4.141 2.513 1.00 0.00 C ATOM 143 O ARG A 9 3.584 -3.013 2.650 1.00 0.00 O ATOM 144 CB ARG A 9 3.858 -5.621 0.535 1.00 0.00 C ATOM 145 CG ARG A 9 3.175 -6.605 -0.419 1.00 0.00 C ATOM 146 CD ARG A 9 3.112 -8.076 0.013 1.00 0.00 C ATOM 147 NE ARG A 9 2.138 -8.294 1.088 1.00 0.00 N ATOM 148 CZ ARG A 9 1.520 -9.401 1.460 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.729 -10.559 0.879 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.663 -9.327 2.448 1.00 0.00 N ATOM 0 H ARG A 9 1.761 -3.955 1.246 1.00 0.00 H new ATOM 0 HA ARG A 9 3.228 -6.155 2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.980 -4.683 -0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.858 -6.008 0.731 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.155 -6.259 -0.587 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.690 -6.557 -1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.849 -8.694 -0.845 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.098 -8.398 0.347 1.00 0.00 H new ATOM 0 HE ARG A 9 1.902 -7.464 1.632 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.391 -10.630 0.107 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.229 -11.388 1.200 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.489 -8.433 2.906 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.170 -10.164 2.759 1.00 0.00 H new ATOM 164 N MET A 10 5.348 -4.418 2.752 1.00 0.00 N ATOM 165 CA MET A 10 6.333 -3.416 3.143 1.00 0.00 C ATOM 166 C MET A 10 7.747 -3.846 2.744 1.00 0.00 C ATOM 167 O MET A 10 8.126 -5.010 2.868 1.00 0.00 O ATOM 168 CB MET A 10 6.252 -3.132 4.654 1.00 0.00 C ATOM 169 CG MET A 10 6.624 -4.319 5.550 1.00 0.00 C ATOM 170 SD MET A 10 6.387 -3.989 7.315 1.00 0.00 S ATOM 171 CE MET A 10 6.959 -5.569 7.993 1.00 0.00 C ATOM 0 H MET A 10 5.735 -5.359 2.677 1.00 0.00 H new ATOM 0 HA MET A 10 6.103 -2.494 2.610 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.912 -2.297 4.889 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.238 -2.815 4.896 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.023 -5.182 5.265 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.666 -4.585 5.374 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.883 -5.547 9.080 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.341 -6.378 7.603 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.997 -5.734 7.705 1.00 0.00 H new ATOM 181 N PHE A 11 8.514 -2.881 2.240 1.00 0.00 N ATOM 182 CA PHE A 11 9.927 -3.004 1.911 1.00 0.00 C ATOM 183 C PHE A 11 10.782 -2.957 3.180 1.00 0.00 C ATOM 184 O PHE A 11 10.580 -2.079 4.021 1.00 0.00 O ATOM 185 CB PHE A 11 10.321 -1.841 0.989 1.00 0.00 C ATOM 186 CG PHE A 11 9.775 -1.959 -0.419 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.272 -2.968 -1.267 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.805 -1.056 -0.897 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.787 -3.097 -2.579 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.328 -1.187 -2.215 1.00 0.00 C ATOM 191 CZ PHE A 11 8.811 -2.206 -3.053 1.00 0.00 C ATOM 0 H PHE A 11 8.147 -1.950 2.042 1.00 0.00 H new ATOM 0 HA PHE A 11 10.097 -3.959 1.414 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.968 -0.908 1.428 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.408 -1.780 0.942 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.031 -3.647 -0.906 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.431 -0.270 -0.258 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.164 -3.879 -3.221 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.584 -0.498 -2.585 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.432 -2.304 -4.060 1.00 0.00 H new ATOM 201 N ALA A 12 11.807 -3.816 3.273 1.00 0.00 N ATOM 202 CA ALA A 12 12.827 -3.722 4.329 1.00 0.00 C ATOM 203 C ALA A 12 13.586 -2.378 4.274 1.00 0.00 C ATOM 204 O ALA A 12 14.073 -1.891 5.289 1.00 0.00 O ATOM 205 CB ALA A 12 13.784 -4.911 4.198 1.00 0.00 C ATOM 0 H ALA A 12 11.953 -4.590 2.624 1.00 0.00 H new ATOM 0 HA ALA A 12 12.337 -3.757 5.302 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.545 -4.853 4.976 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.226 -5.841 4.306 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.263 -4.887 3.219 1.00 0.00 H new ATOM 211 N ASN A 13 13.615 -1.753 3.090 1.00 0.00 N ATOM 212 CA ASN A 13 14.077 -0.390 2.820 1.00 0.00 C ATOM 213 C ASN A 13 13.132 0.701 3.401 1.00 0.00 C ATOM 214 O ASN A 13 13.397 1.890 3.253 1.00 0.00 O ATOM 215 CB ASN A 13 14.255 -0.308 1.291 1.00 0.00 C ATOM 216 CG ASN A 13 14.696 1.071 0.800 1.00 0.00 C ATOM 217 OD1 ASN A 13 15.746 1.548 1.203 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.961 1.752 -0.070 1.00 0.00 N ATOM 0 H ASN A 13 13.295 -2.219 2.241 1.00 0.00 H new ATOM 0 HA ASN A 13 15.020 -0.184 3.327 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.992 -1.048 0.979 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.314 -0.572 0.809 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.274 2.666 -0.397 1.00 0.00 H new ATOM 224 N GLY A 14 12.035 0.318 4.069 1.00 0.00 N ATOM 225 CA GLY A 14 11.177 1.214 4.842 1.00 0.00 C ATOM 226 C GLY A 14 10.106 1.901 3.998 1.00 0.00 C ATOM 227 O GLY A 14 10.089 3.127 3.894 1.00 0.00 O ATOM 0 H GLY A 14 11.715 -0.650 4.084 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.694 0.647 5.638 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.795 1.973 5.321 1.00 0.00 H new ATOM 231 N THR A 15 9.206 1.142 3.359 1.00 0.00 N ATOM 232 CA THR A 15 8.053 1.721 2.646 1.00 0.00 C ATOM 233 C THR A 15 6.930 0.696 2.527 1.00 0.00 C ATOM 234 O THR A 15 7.190 -0.443 2.151 1.00 0.00 O ATOM 235 CB THR A 15 8.496 2.244 1.270 1.00 0.00 C ATOM 236 OG1 THR A 15 9.261 3.410 1.467 1.00 0.00 O ATOM 237 CG2 THR A 15 7.349 2.639 0.339 1.00 0.00 C ATOM 0 H THR A 15 9.252 0.124 3.320 1.00 0.00 H new ATOM 0 HA THR A 15 7.664 2.565 3.216 1.00 0.00 H new ATOM 0 HB THR A 15 9.040 1.424 0.802 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.308 3.612 2.425 1.00 0.00 H new ATOM 0 HG21 THR A 15 7.755 2.996 -0.607 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.713 1.773 0.157 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.760 3.430 0.803 1.00 0.00 H new ATOM 245 N VAL A 16 5.683 1.110 2.787 1.00 0.00 N ATOM 246 CA VAL A 16 4.488 0.260 2.683 1.00 0.00 C ATOM 247 C VAL A 16 3.867 0.456 1.305 1.00 0.00 C ATOM 248 O VAL A 16 3.847 1.565 0.768 1.00 0.00 O ATOM 249 CB VAL A 16 3.473 0.605 3.800 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.022 0.175 3.521 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.893 -0.095 5.097 1.00 0.00 C ATOM 0 H VAL A 16 5.472 2.063 3.081 1.00 0.00 H new ATOM 0 HA VAL A 16 4.769 -0.786 2.809 1.00 0.00 H new ATOM 0 HB VAL A 16 3.488 1.693 3.864 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.390 0.461 4.362 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.665 0.665 2.615 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.982 -0.906 3.388 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.181 0.145 5.887 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.910 -1.173 4.939 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.887 0.245 5.389 1.00 0.00 H new ATOM 261 N TYR A 17 3.367 -0.640 0.734 1.00 0.00 N ATOM 262 CA TYR A 17 2.720 -0.632 -0.573 1.00 0.00 C ATOM 263 C TYR A 17 1.641 -1.717 -0.659 1.00 0.00 C ATOM 264 O TYR A 17 1.438 -2.504 0.268 1.00 0.00 O ATOM 265 CB TYR A 17 3.806 -0.807 -1.655 1.00 0.00 C ATOM 266 CG TYR A 17 4.557 -2.125 -1.627 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.669 -2.244 -0.776 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.188 -3.198 -2.467 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.435 -3.421 -0.773 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.965 -4.374 -2.486 1.00 0.00 C ATOM 271 CZ TYR A 17 6.099 -4.480 -1.644 1.00 0.00 C ATOM 272 OH TYR A 17 6.847 -5.617 -1.638 1.00 0.00 O ATOM 0 H TYR A 17 3.401 -1.562 1.169 1.00 0.00 H new ATOM 0 HA TYR A 17 2.210 0.318 -0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.339 -0.697 -2.634 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.528 0.003 -1.554 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.936 -1.427 -0.122 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.312 -3.118 -3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.279 -3.516 -0.106 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.697 -5.191 -3.140 1.00 0.00 H new ATOM 0 HH TYR A 17 6.486 -6.250 -2.293 1.00 0.00 H new ATOM 282 N TYR A 18 0.987 -1.779 -1.816 1.00 0.00 N ATOM 283 CA TYR A 18 -0.163 -2.623 -2.108 1.00 0.00 C ATOM 284 C TYR A 18 0.086 -3.470 -3.350 1.00 0.00 C ATOM 285 O TYR A 18 0.151 -2.965 -4.473 1.00 0.00 O ATOM 286 CB TYR A 18 -1.406 -1.735 -2.203 1.00 0.00 C ATOM 287 CG TYR A 18 -1.632 -1.028 -0.888 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.122 -1.768 0.202 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.206 0.302 -0.704 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.272 -1.166 1.459 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.259 0.874 0.575 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.824 0.157 1.653 1.00 0.00 C ATOM 293 OH TYR A 18 -1.947 0.721 2.883 1.00 0.00 O ATOM 0 H TYR A 18 1.262 -1.210 -2.617 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.331 -3.340 -1.305 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.282 -1.004 -3.002 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.277 -2.339 -2.456 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.385 -2.807 0.070 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.841 0.877 -1.542 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.727 -1.711 2.273 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.866 1.867 0.737 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.871 1.019 3.015 1.00 0.00 H new ATOM 303 N PHE A 19 0.223 -4.777 -3.131 1.00 0.00 N ATOM 304 CA PHE A 19 0.668 -5.767 -4.101 1.00 0.00 C ATOM 305 C PHE A 19 -0.466 -6.696 -4.524 1.00 0.00 C ATOM 306 O PHE A 19 -1.113 -7.320 -3.683 1.00 0.00 O ATOM 307 CB PHE A 19 1.777 -6.578 -3.437 1.00 0.00 C ATOM 308 CG PHE A 19 2.456 -7.607 -4.311 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.463 -7.204 -5.204 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.124 -8.971 -4.195 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.150 -8.159 -5.969 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.813 -9.927 -4.963 1.00 0.00 C ATOM 313 CZ PHE A 19 3.824 -9.522 -5.850 1.00 0.00 C ATOM 0 H PHE A 19 0.015 -5.192 -2.223 1.00 0.00 H new ATOM 0 HA PHE A 19 1.020 -5.264 -5.002 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.534 -5.887 -3.067 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.358 -7.087 -2.568 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.709 -6.157 -5.302 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.342 -9.282 -3.518 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.929 -7.847 -6.649 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.564 -10.974 -4.871 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.351 -10.257 -6.440 1.00 0.00 H new ATOM 323 N ASN A 20 -0.694 -6.799 -5.829 1.00 0.00 N ATOM 324 CA ASN A 20 -1.578 -7.785 -6.421 1.00 0.00 C ATOM 325 C ASN A 20 -0.865 -9.145 -6.455 1.00 0.00 C ATOM 326 O ASN A 20 -0.006 -9.374 -7.305 1.00 0.00 O ATOM 327 CB ASN A 20 -1.988 -7.297 -7.814 1.00 0.00 C ATOM 328 CG ASN A 20 -3.074 -8.175 -8.404 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.913 -9.377 -8.545 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.214 -7.613 -8.744 1.00 0.00 N ATOM 0 H ASN A 20 -0.258 -6.184 -6.516 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.486 -7.912 -5.831 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.342 -6.268 -7.752 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.119 -7.296 -8.472 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.969 -8.182 -9.128 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.343 -6.608 -8.624 1.00 0.00 H new ATOM 337 N HIS A 21 -1.213 -10.059 -5.547 1.00 0.00 N ATOM 338 CA HIS A 21 -0.613 -11.397 -5.472 1.00 0.00 C ATOM 339 C HIS A 21 -1.111 -12.377 -6.553 1.00 0.00 C ATOM 340 O HIS A 21 -0.879 -13.579 -6.434 1.00 0.00 O ATOM 341 CB HIS A 21 -0.726 -11.937 -4.037 1.00 0.00 C ATOM 342 CG HIS A 21 -2.121 -11.987 -3.469 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.601 -11.133 -2.480 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.091 -12.888 -3.798 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.856 -11.528 -2.234 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.178 -12.585 -3.005 1.00 0.00 N ATOM 0 H HIS A 21 -1.925 -9.892 -4.836 1.00 0.00 H new ATOM 0 HA HIS A 21 0.446 -11.298 -5.710 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.306 -12.943 -4.012 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.109 -11.318 -3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.022 -13.678 -4.531 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.518 -11.064 -1.518 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.072 -13.076 -3.003 1.00 0.00 H new ATOM 354 N ILE A 22 -1.765 -11.878 -7.612 1.00 0.00 N ATOM 355 CA ILE A 22 -2.118 -12.638 -8.820 1.00 0.00 C ATOM 356 C ILE A 22 -1.311 -12.125 -10.031 1.00 0.00 C ATOM 357 O ILE A 22 -0.836 -12.934 -10.826 1.00 0.00 O ATOM 358 CB ILE A 22 -3.650 -12.605 -9.063 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.433 -13.049 -7.801 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.014 -13.489 -10.272 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.960 -12.969 -7.931 1.00 0.00 C ATOM 0 H ILE A 22 -2.072 -10.906 -7.653 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.848 -13.684 -8.676 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.937 -11.576 -9.281 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.156 -14.076 -7.561 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.121 -12.430 -6.960 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.092 -13.459 -10.434 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.503 -13.118 -11.161 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.705 -14.516 -10.078 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.422 -13.299 -7.001 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.254 -11.940 -8.137 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.290 -13.611 -8.748 1.00 0.00 H new ATOM 373 N THR A 23 -1.113 -10.804 -10.167 1.00 0.00 N ATOM 374 CA THR A 23 -0.403 -10.189 -11.307 1.00 0.00 C ATOM 375 C THR A 23 1.012 -9.695 -10.989 1.00 0.00 C ATOM 376 O THR A 23 1.805 -9.543 -11.917 1.00 0.00 O ATOM 377 CB THR A 23 -1.184 -9.002 -11.896 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.183 -7.911 -10.999 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.636 -9.340 -12.240 1.00 0.00 C ATOM 0 H THR A 23 -1.444 -10.123 -9.483 1.00 0.00 H new ATOM 0 HA THR A 23 -0.325 -11.005 -12.025 1.00 0.00 H new ATOM 0 HB THR A 23 -0.670 -8.745 -12.822 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.683 -7.165 -11.391 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.127 -8.458 -12.650 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.658 -10.143 -12.976 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.159 -9.660 -11.338 1.00 0.00 H new ATOM 387 N ASN A 24 1.340 -9.471 -9.708 1.00 0.00 N ATOM 388 CA ASN A 24 2.551 -8.836 -9.163 1.00 0.00 C ATOM 389 C ASN A 24 2.542 -7.292 -9.223 1.00 0.00 C ATOM 390 O ASN A 24 3.530 -6.673 -8.831 1.00 0.00 O ATOM 391 CB ASN A 24 3.857 -9.433 -9.735 1.00 0.00 C ATOM 392 CG ASN A 24 3.903 -10.953 -9.713 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.327 -11.569 -8.748 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.474 -11.586 -10.785 1.00 0.00 N ATOM 0 H ASN A 24 0.708 -9.755 -8.959 1.00 0.00 H new ATOM 0 HA ASN A 24 2.529 -9.083 -8.102 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.982 -9.091 -10.762 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.702 -9.046 -9.165 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.493 -12.605 -10.817 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.123 -11.057 -11.583 1.00 0.00 H new ATOM 401 N ALA A 25 1.457 -6.652 -9.692 1.00 0.00 N ATOM 402 CA ALA A 25 1.354 -5.186 -9.712 1.00 0.00 C ATOM 403 C ALA A 25 1.460 -4.582 -8.297 1.00 0.00 C ATOM 404 O ALA A 25 0.751 -5.012 -7.388 1.00 0.00 O ATOM 405 CB ALA A 25 0.036 -4.787 -10.384 1.00 0.00 C ATOM 0 H ALA A 25 0.637 -7.131 -10.063 1.00 0.00 H new ATOM 0 HA ALA A 25 2.191 -4.785 -10.284 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.048 -3.700 -10.403 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.017 -5.170 -11.404 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.800 -5.206 -9.823 1.00 0.00 H new ATOM 411 N SER A 26 2.325 -3.577 -8.108 1.00 0.00 N ATOM 412 CA SER A 26 2.636 -2.964 -6.809 1.00 0.00 C ATOM 413 C SER A 26 2.387 -1.455 -6.829 1.00 0.00 C ATOM 414 O SER A 26 3.077 -0.743 -7.564 1.00 0.00 O ATOM 415 CB SER A 26 4.100 -3.222 -6.435 1.00 0.00 C ATOM 416 OG SER A 26 4.950 -2.632 -7.401 1.00 0.00 O ATOM 0 H SER A 26 2.844 -3.155 -8.878 1.00 0.00 H new ATOM 0 HA SER A 26 1.978 -3.419 -6.069 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.312 -2.808 -5.449 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.287 -4.294 -6.378 1.00 0.00 H new ATOM 0 HG SER A 26 4.534 -1.815 -7.747 1.00 0.00 H new ATOM 422 N GLN A 27 1.480 -0.972 -5.975 1.00 0.00 N ATOM 423 CA GLN A 27 1.067 0.433 -5.924 1.00 0.00 C ATOM 424 C GLN A 27 1.365 1.042 -4.555 1.00 0.00 C ATOM 425 O GLN A 27 1.215 0.386 -3.525 1.00 0.00 O ATOM 426 CB GLN A 27 -0.444 0.552 -6.186 1.00 0.00 C ATOM 427 CG GLN A 27 -0.972 -0.147 -7.443 1.00 0.00 C ATOM 428 CD GLN A 27 -0.104 -0.010 -8.693 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.335 -0.999 -9.264 1.00 0.00 O ATOM 430 NE2 GLN A 27 0.160 1.190 -9.169 1.00 0.00 N ATOM 0 H GLN A 27 1.004 -1.557 -5.288 1.00 0.00 H new ATOM 0 HA GLN A 27 1.628 0.968 -6.690 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.974 0.149 -5.323 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.698 1.610 -6.251 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.094 -1.207 -7.222 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.963 0.248 -7.667 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.204 2.017 -8.696 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.728 1.291 -10.010 1.00 0.00 H new ATOM 439 N PHE A 28 1.748 2.316 -4.538 1.00 0.00 N ATOM 440 CA PHE A 28 1.865 3.105 -3.301 1.00 0.00 C ATOM 441 C PHE A 28 0.544 3.817 -2.975 1.00 0.00 C ATOM 442 O PHE A 28 0.258 4.125 -1.820 1.00 0.00 O ATOM 443 CB PHE A 28 3.021 4.099 -3.434 1.00 0.00 C ATOM 444 CG PHE A 28 4.339 3.415 -3.730 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.973 2.654 -2.730 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.895 3.483 -5.022 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.166 1.978 -3.022 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.085 2.793 -5.312 1.00 0.00 C ATOM 449 CZ PHE A 28 6.721 2.038 -4.312 1.00 0.00 C ATOM 0 H PHE A 28 1.988 2.838 -5.381 1.00 0.00 H new ATOM 0 HA PHE A 28 2.079 2.434 -2.469 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.796 4.809 -4.230 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.111 4.673 -2.511 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.542 2.591 -1.742 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.407 4.065 -5.790 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.662 1.407 -2.251 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.510 2.843 -6.303 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.634 1.505 -4.534 1.00 0.00 H new ATOM 459 N GLU A 29 -0.275 4.029 -4.009 1.00 0.00 N ATOM 460 CA GLU A 29 -1.656 4.491 -3.977 1.00 0.00 C ATOM 461 C GLU A 29 -2.462 3.600 -3.018 1.00 0.00 C ATOM 462 O GLU A 29 -2.690 2.422 -3.291 1.00 0.00 O ATOM 463 CB GLU A 29 -2.250 4.477 -5.405 1.00 0.00 C ATOM 464 CG GLU A 29 -1.369 5.116 -6.499 1.00 0.00 C ATOM 465 CD GLU A 29 -0.391 4.107 -7.130 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.694 3.878 -6.542 1.00 0.00 O ATOM 467 OE2 GLU A 29 -0.753 3.498 -8.159 1.00 0.00 O ATOM 0 H GLU A 29 0.041 3.867 -4.965 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.701 5.517 -3.613 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.453 3.443 -5.685 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.208 4.996 -5.386 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.007 5.534 -7.277 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.805 5.944 -6.070 1.00 0.00 H new ATOM 474 N ARG A 30 -2.857 4.162 -1.869 1.00 0.00 N ATOM 475 CA ARG A 30 -3.439 3.427 -0.744 1.00 0.00 C ATOM 476 C ARG A 30 -4.958 3.206 -0.908 1.00 0.00 C ATOM 477 O ARG A 30 -5.710 4.178 -0.824 1.00 0.00 O ATOM 478 CB ARG A 30 -3.061 4.174 0.545 1.00 0.00 C ATOM 479 CG ARG A 30 -3.389 3.412 1.842 1.00 0.00 C ATOM 480 CD ARG A 30 -4.309 4.182 2.795 1.00 0.00 C ATOM 481 NE ARG A 30 -5.670 4.276 2.251 1.00 0.00 N ATOM 482 CZ ARG A 30 -6.561 5.245 2.373 1.00 0.00 C ATOM 483 NH1 ARG A 30 -6.347 6.321 3.094 1.00 0.00 N ATOM 484 NH2 ARG A 30 -7.704 5.109 1.752 1.00 0.00 N ATOM 0 H ARG A 30 -2.778 5.164 -1.694 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.032 2.417 -0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.993 4.390 0.525 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.580 5.133 0.560 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.859 2.463 1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.459 3.178 2.360 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.334 3.683 3.764 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.910 5.183 2.962 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.973 3.475 1.697 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.463 6.435 3.590 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.065 7.043 3.158 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.886 4.274 1.195 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.414 5.838 1.825 1.00 0.00 H new ATOM 498 N PRO A 31 -5.432 1.958 -1.112 1.00 0.00 N ATOM 499 CA PRO A 31 -6.850 1.615 -1.254 1.00 0.00 C ATOM 500 C PRO A 31 -7.544 1.582 0.125 1.00 0.00 C ATOM 501 O PRO A 31 -7.333 2.472 0.953 1.00 0.00 O ATOM 502 CB PRO A 31 -6.825 0.290 -2.030 1.00 0.00 C ATOM 503 CG PRO A 31 -5.603 -0.407 -1.450 1.00 0.00 C ATOM 504 CD PRO A 31 -4.632 0.739 -1.185 1.00 0.00 C ATOM 0 HA PRO A 31 -7.450 2.345 -1.798 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.735 -0.289 -1.874 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.730 0.450 -3.104 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.846 -0.947 -0.535 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.186 -1.133 -2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.087 0.577 -0.255 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.890 0.810 -1.981 1.00 0.00 H new ATOM 512 N SER A 32 -8.408 0.594 0.380 1.00 0.00 N ATOM 513 CA SER A 32 -9.147 0.395 1.636 1.00 0.00 C ATOM 514 C SER A 32 -8.255 -0.033 2.827 1.00 0.00 C ATOM 515 O SER A 32 -8.415 -1.127 3.384 1.00 0.00 O ATOM 516 CB SER A 32 -10.294 -0.599 1.393 1.00 0.00 C ATOM 517 OG SER A 32 -9.769 -1.880 1.119 1.00 0.00 O ATOM 0 H SER A 32 -8.623 -0.123 -0.314 1.00 0.00 H new ATOM 0 HA SER A 32 -9.555 1.361 1.934 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.942 -0.641 2.269 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.908 -0.262 0.558 1.00 0.00 H new ATOM 0 HG SER A 32 -9.146 -2.137 1.830 1.00 0.00 H new ATOM 523 N GLY A 33 -7.324 0.848 3.219 1.00 0.00 N ATOM 524 CA GLY A 33 -6.481 0.772 4.419 1.00 0.00 C ATOM 525 C GLY A 33 -5.153 0.059 4.209 1.00 0.00 C ATOM 526 O GLY A 33 -4.220 0.661 3.638 1.00 0.00 O ATOM 527 OXT GLY A 33 -5.007 -1.076 4.716 1.00 0.00 O ATOM 0 H GLY A 33 -7.128 1.686 2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.284 1.783 4.775 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.035 0.259 5.206 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.692 1.374 -0.676 1.00 0.00 C HETATM 533 C2 NAG A 101 11.941 2.604 -1.233 1.00 0.00 C HETATM 534 C3 NAG A 101 10.700 2.100 -1.976 1.00 0.00 C HETATM 535 C4 NAG A 101 11.172 1.246 -3.155 1.00 0.00 C HETATM 536 C5 NAG A 101 11.908 0.013 -2.611 1.00 0.00 C HETATM 537 C6 NAG A 101 12.449 -0.938 -3.676 1.00 0.00 C HETATM 538 C7 NAG A 101 12.451 4.432 0.308 1.00 0.00 C HETATM 539 C8 NAG A 101 11.923 5.351 1.411 1.00 0.00 C HETATM 540 N2 NAG A 101 11.588 3.532 -0.162 1.00 0.00 N HETATM 541 O3 NAG A 101 9.918 3.190 -2.502 1.00 0.00 O HETATM 542 O4 NAG A 101 10.014 0.847 -3.912 1.00 0.00 O HETATM 543 O5 NAG A 101 13.045 0.476 -1.787 1.00 0.00 O HETATM 544 O6 NAG A 101 13.419 -0.231 -4.460 1.00 0.00 O HETATM 545 O7 NAG A 101 13.608 4.497 -0.105 1.00 0.00 O HETATM 0 HO6 NAG A 101 13.882 0.423 -3.896 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.518 0.163 -3.415 1.00 0.00 H new HETATM 0 HO3 NAG A 101 9.455 2.898 -3.315 1.00 0.00 H new HETATM 0 HN2 NAG A 101 10.651 3.490 0.239 1.00 0.00 H new HETATM 0 H83 NAG A 101 11.069 5.916 1.036 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.614 4.751 2.267 1.00 0.00 H new HETATM 0 H81 NAG A 101 12.709 6.041 1.717 1.00 0.00 H new HETATM 0 H62 NAG A 101 12.902 -1.812 -3.209 1.00 0.00 H new HETATM 0 H61 NAG A 101 11.639 -1.299 -4.310 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.169 -0.553 -2.044 1.00 0.00 H new HETATM 0 H4 NAG A 101 11.851 1.806 -3.797 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.082 1.534 -1.278 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.580 3.157 -1.921 1.00 0.00 H new