USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 258 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 ASN : amide:sc= 2.5 K(o=3.6,f=-4.8!) USER MOD Set 1.2: A 23 THR OG1 : rot -51:sc= 1.07 USER MOD Single : A 1 LYS N :NH3+ -139:sc= 1.92 (180deg=0.406) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 2.44 (180deg=2.32) USER MOD Single : A 8 LYS NZ :NH3+ 148:sc= 2.46 (180deg=1.71) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 1.18 K(o=1.2,f=-0.073) USER MOD Single : A 15 THR OG1 : rot 9:sc= 1.16 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= 0.966 K(o=0.97,f=-4.8!) USER MOD Single : A 24 ASN : amide:sc= 0.215 X(o=0.21,f=-0.26) USER MOD Single : A 26 SER OG : rot -3:sc= 0.831 USER MOD Single : A 27 GLN : amide:sc= 1.59 K(o=1.6,f=-0.0031) USER MOD Single : A 32 SER OG : rot 180:sc= 0.264 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.516 0.508 -3.158 1.00 0.00 N ATOM 2 CA LYS A 1 -10.381 1.034 -3.949 1.00 0.00 C ATOM 3 C LYS A 1 -9.569 -0.050 -4.649 1.00 0.00 C ATOM 4 O LYS A 1 -9.649 -0.121 -5.868 1.00 0.00 O ATOM 5 CB LYS A 1 -9.498 1.992 -3.134 1.00 0.00 C ATOM 6 CG LYS A 1 -8.968 3.106 -4.048 1.00 0.00 C ATOM 7 CD LYS A 1 -8.000 4.030 -3.304 1.00 0.00 C ATOM 8 CE LYS A 1 -8.666 4.795 -2.153 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.653 5.227 -1.170 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.345 1.121 -3.291 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.744 -0.456 -3.476 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.258 0.488 -2.151 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.831 1.620 -4.750 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.072 2.423 -2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.666 1.446 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.463 2.664 -4.907 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.804 3.689 -4.435 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.173 3.439 -2.910 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.574 4.744 -4.009 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.197 5.663 -2.544 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.407 4.161 -1.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.095 5.857 -0.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.260 4.394 -0.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.889 5.735 -1.659 1.00 0.00 H new ATOM 25 N LEU A 2 -8.794 -0.867 -3.915 1.00 0.00 N ATOM 26 CA LEU A 2 -7.883 -1.860 -4.500 1.00 0.00 C ATOM 27 C LEU A 2 -8.622 -2.825 -5.462 1.00 0.00 C ATOM 28 O LEU A 2 -9.533 -3.522 -5.014 1.00 0.00 O ATOM 29 CB LEU A 2 -7.195 -2.672 -3.384 1.00 0.00 C ATOM 30 CG LEU A 2 -6.197 -1.943 -2.458 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.400 -3.002 -1.695 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.195 -1.036 -3.176 1.00 0.00 C ATOM 0 H LEU A 2 -8.784 -0.855 -2.895 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.135 -1.316 -5.076 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.975 -3.104 -2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.667 -3.502 -3.854 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.795 -1.297 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.686 -2.513 -1.032 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.081 -3.615 -1.105 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.864 -3.634 -2.403 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.537 -0.569 -2.443 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.601 -1.629 -3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.733 -0.264 -3.726 1.00 0.00 H new ATOM 44 N PRO A 3 -8.251 -2.890 -6.760 1.00 0.00 N ATOM 45 CA PRO A 3 -8.784 -3.879 -7.703 1.00 0.00 C ATOM 46 C PRO A 3 -8.369 -5.334 -7.372 1.00 0.00 C ATOM 47 O PRO A 3 -7.521 -5.557 -6.502 1.00 0.00 O ATOM 48 CB PRO A 3 -8.273 -3.450 -9.090 1.00 0.00 C ATOM 49 CG PRO A 3 -7.801 -2.010 -8.918 1.00 0.00 C ATOM 50 CD PRO A 3 -7.396 -1.934 -7.452 1.00 0.00 C ATOM 0 HA PRO A 3 -9.873 -3.894 -7.653 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.459 -4.093 -9.425 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.063 -3.518 -9.838 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.963 -1.782 -9.577 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.593 -1.299 -9.152 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.343 -2.184 -7.323 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.535 -0.927 -7.058 1.00 0.00 H new ATOM 58 N PRO A 4 -8.891 -6.342 -8.102 1.00 0.00 N ATOM 59 CA PRO A 4 -8.477 -7.742 -7.986 1.00 0.00 C ATOM 60 C PRO A 4 -6.952 -7.956 -7.993 1.00 0.00 C ATOM 61 O PRO A 4 -6.240 -7.514 -8.899 1.00 0.00 O ATOM 62 CB PRO A 4 -9.161 -8.473 -9.146 1.00 0.00 C ATOM 63 CG PRO A 4 -10.428 -7.651 -9.368 1.00 0.00 C ATOM 64 CD PRO A 4 -9.954 -6.225 -9.094 1.00 0.00 C ATOM 0 HA PRO A 4 -8.779 -8.135 -7.015 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.533 -8.495 -10.036 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.390 -9.508 -8.892 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.811 -7.763 -10.382 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.228 -7.949 -8.691 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.588 -5.753 -10.006 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.770 -5.607 -8.721 1.00 0.00 H new ATOM 72 N GLY A 5 -6.457 -8.648 -6.961 1.00 0.00 N ATOM 73 CA GLY A 5 -5.059 -9.064 -6.829 1.00 0.00 C ATOM 74 C GLY A 5 -4.117 -8.039 -6.189 1.00 0.00 C ATOM 75 O GLY A 5 -2.972 -8.384 -5.905 1.00 0.00 O ATOM 0 H GLY A 5 -7.035 -8.942 -6.173 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.026 -9.979 -6.238 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.678 -9.311 -7.820 1.00 0.00 H new ATOM 79 N TRP A 6 -4.559 -6.795 -5.972 1.00 0.00 N ATOM 80 CA TRP A 6 -3.773 -5.754 -5.300 1.00 0.00 C ATOM 81 C TRP A 6 -3.703 -6.024 -3.791 1.00 0.00 C ATOM 82 O TRP A 6 -4.723 -6.028 -3.107 1.00 0.00 O ATOM 83 CB TRP A 6 -4.365 -4.386 -5.638 1.00 0.00 C ATOM 84 CG TRP A 6 -4.160 -3.970 -7.062 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.935 -4.311 -8.115 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.070 -3.184 -7.620 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.428 -3.756 -9.273 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.257 -3.073 -9.030 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.916 -2.592 -7.076 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.337 -2.419 -9.865 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.989 -1.946 -7.905 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.182 -1.863 -9.292 1.00 0.00 C ATOM 0 H TRP A 6 -5.484 -6.479 -6.262 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.743 -5.765 -5.657 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.434 -4.401 -5.425 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.920 -3.637 -4.983 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.820 -4.927 -8.059 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.865 -3.841 -10.191 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.743 -2.636 -6.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.514 -2.345 -10.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.107 -1.503 -7.467 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.447 -1.375 -9.915 1.00 0.00 H new ATOM 103 N GLU A 7 -2.490 -6.249 -3.273 1.00 0.00 N ATOM 104 CA GLU A 7 -2.251 -6.739 -1.914 1.00 0.00 C ATOM 105 C GLU A 7 -1.052 -6.047 -1.223 1.00 0.00 C ATOM 106 O GLU A 7 -0.043 -5.741 -1.857 1.00 0.00 O ATOM 107 CB GLU A 7 -2.014 -8.250 -2.077 1.00 0.00 C ATOM 108 CG GLU A 7 -2.197 -9.081 -0.800 1.00 0.00 C ATOM 109 CD GLU A 7 -1.006 -10.011 -0.568 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.507 -10.649 -1.528 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.455 -9.958 0.557 1.00 0.00 O ATOM 0 H GLU A 7 -1.630 -6.092 -3.799 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.098 -6.517 -1.264 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.696 -8.629 -2.839 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.002 -8.405 -2.450 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.314 -8.416 0.056 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.112 -9.669 -0.874 1.00 0.00 H new ATOM 118 N LYS A 8 -1.155 -5.790 0.089 1.00 0.00 N ATOM 119 CA LYS A 8 -0.196 -5.007 0.886 1.00 0.00 C ATOM 120 C LYS A 8 1.218 -5.612 0.974 1.00 0.00 C ATOM 121 O LYS A 8 1.393 -6.815 1.210 1.00 0.00 O ATOM 122 CB LYS A 8 -0.784 -4.700 2.284 1.00 0.00 C ATOM 123 CG LYS A 8 -0.650 -5.795 3.363 1.00 0.00 C ATOM 124 CD LYS A 8 -1.506 -7.060 3.147 1.00 0.00 C ATOM 125 CE LYS A 8 -0.825 -8.296 3.742 1.00 0.00 C ATOM 126 NZ LYS A 8 0.243 -8.795 2.844 1.00 0.00 N ATOM 0 H LYS A 8 -1.937 -6.134 0.646 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.050 -4.072 0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.306 -3.795 2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.843 -4.474 2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.397 -6.094 3.423 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.913 -5.362 4.328 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.485 -6.923 3.607 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.674 -7.211 2.081 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.401 -8.049 4.716 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.564 -9.080 3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.005 -9.218 3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.150 -9.513 2.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.625 -8.005 2.286 1.00 0.00 H new ATOM 140 N ARG A 9 2.233 -4.750 0.878 1.00 0.00 N ATOM 141 CA ARG A 9 3.674 -5.041 1.003 1.00 0.00 C ATOM 142 C ARG A 9 4.395 -3.926 1.773 1.00 0.00 C ATOM 143 O ARG A 9 3.999 -2.763 1.706 1.00 0.00 O ATOM 144 CB ARG A 9 4.305 -5.134 -0.399 1.00 0.00 C ATOM 145 CG ARG A 9 3.847 -6.301 -1.280 1.00 0.00 C ATOM 146 CD ARG A 9 4.356 -7.669 -0.817 1.00 0.00 C ATOM 147 NE ARG A 9 3.741 -8.754 -1.608 1.00 0.00 N ATOM 148 CZ ARG A 9 2.591 -9.358 -1.329 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.872 -9.014 -0.297 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.105 -10.314 -2.082 1.00 0.00 N ATOM 0 H ARG A 9 2.064 -3.760 0.699 1.00 0.00 H new ATOM 0 HA ARG A 9 3.780 -5.983 1.541 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.097 -4.205 -0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.387 -5.199 -0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.757 -6.319 -1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.185 -6.126 -2.301 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.441 -7.711 -0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.127 -7.809 0.239 1.00 0.00 H new ATOM 0 HE ARG A 9 4.242 -9.066 -2.440 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.189 -8.265 0.318 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.993 -9.494 -0.105 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.613 -10.617 -2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.219 -10.755 -1.837 1.00 0.00 H new ATOM 164 N MET A 10 5.490 -4.269 2.458 1.00 0.00 N ATOM 165 CA MET A 10 6.361 -3.296 3.127 1.00 0.00 C ATOM 166 C MET A 10 7.344 -2.661 2.133 1.00 0.00 C ATOM 167 O MET A 10 7.980 -3.358 1.345 1.00 0.00 O ATOM 168 CB MET A 10 7.132 -3.993 4.260 1.00 0.00 C ATOM 169 CG MET A 10 7.894 -3.011 5.158 1.00 0.00 C ATOM 170 SD MET A 10 6.835 -1.883 6.101 1.00 0.00 S ATOM 171 CE MET A 10 8.094 -0.739 6.722 1.00 0.00 C ATOM 0 H MET A 10 5.799 -5.235 2.565 1.00 0.00 H new ATOM 0 HA MET A 10 5.741 -2.501 3.541 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.433 -4.566 4.869 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.836 -4.704 3.829 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.511 -3.578 5.855 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.571 -2.422 4.539 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.618 0.031 7.330 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.815 -1.286 7.329 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.607 -0.272 5.882 1.00 0.00 H new ATOM 181 N PHE A 11 7.507 -1.341 2.218 1.00 0.00 N ATOM 182 CA PHE A 11 8.510 -0.556 1.502 1.00 0.00 C ATOM 183 C PHE A 11 9.686 -0.246 2.440 1.00 0.00 C ATOM 184 O PHE A 11 9.518 0.426 3.462 1.00 0.00 O ATOM 185 CB PHE A 11 7.874 0.731 0.958 1.00 0.00 C ATOM 186 CG PHE A 11 8.718 1.438 -0.083 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.900 0.850 -1.349 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.309 2.684 0.202 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.683 1.498 -2.322 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.080 3.336 -0.777 1.00 0.00 C ATOM 191 CZ PHE A 11 10.272 2.741 -2.036 1.00 0.00 C ATOM 0 H PHE A 11 6.915 -0.764 2.816 1.00 0.00 H new ATOM 0 HA PHE A 11 8.890 -1.127 0.655 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.904 0.490 0.523 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.691 1.413 1.788 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.438 -0.100 -1.574 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.170 3.139 1.172 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.831 1.040 -3.289 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.525 4.296 -0.561 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.872 3.239 -2.783 1.00 0.00 H new ATOM 201 N ALA A 12 10.878 -0.751 2.098 1.00 0.00 N ATOM 202 CA ALA A 12 12.066 -0.746 2.957 1.00 0.00 C ATOM 203 C ALA A 12 12.546 0.643 3.427 1.00 0.00 C ATOM 204 O ALA A 12 13.263 0.727 4.419 1.00 0.00 O ATOM 205 CB ALA A 12 13.187 -1.489 2.220 1.00 0.00 C ATOM 0 H ALA A 12 11.046 -1.186 1.191 1.00 0.00 H new ATOM 0 HA ALA A 12 11.784 -1.247 3.883 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.084 -1.500 2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.873 -2.513 2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.401 -0.983 1.279 1.00 0.00 H new ATOM 211 N ASN A 13 12.123 1.732 2.769 1.00 0.00 N ATOM 212 CA ASN A 13 12.388 3.102 3.223 1.00 0.00 C ATOM 213 C ASN A 13 11.539 3.510 4.456 1.00 0.00 C ATOM 214 O ASN A 13 11.727 4.608 4.980 1.00 0.00 O ATOM 215 CB ASN A 13 12.174 4.058 2.030 1.00 0.00 C ATOM 216 CG ASN A 13 13.066 5.296 2.048 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.760 5.587 1.090 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.076 6.056 3.122 1.00 0.00 N ATOM 0 H ASN A 13 11.585 1.685 1.903 1.00 0.00 H new ATOM 0 HA ASN A 13 13.421 3.163 3.566 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.352 3.510 1.104 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.132 4.376 2.017 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.665 6.888 3.152 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.495 5.813 3.924 1.00 0.00 H new ATOM 225 N GLY A 14 10.600 2.665 4.907 1.00 0.00 N ATOM 226 CA GLY A 14 9.707 2.938 6.037 1.00 0.00 C ATOM 227 C GLY A 14 8.336 3.414 5.562 1.00 0.00 C ATOM 228 O GLY A 14 7.942 4.553 5.803 1.00 0.00 O ATOM 0 H GLY A 14 10.439 1.751 4.484 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.592 2.036 6.638 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.154 3.696 6.681 1.00 0.00 H new ATOM 232 N THR A 15 7.619 2.569 4.815 1.00 0.00 N ATOM 233 CA THR A 15 6.284 2.848 4.251 1.00 0.00 C ATOM 234 C THR A 15 5.622 1.511 3.876 1.00 0.00 C ATOM 235 O THR A 15 6.287 0.478 3.889 1.00 0.00 O ATOM 236 CB THR A 15 6.454 3.825 3.062 1.00 0.00 C ATOM 237 OG1 THR A 15 6.697 5.109 3.591 1.00 0.00 O ATOM 238 CG2 THR A 15 5.280 3.992 2.096 1.00 0.00 C ATOM 0 H THR A 15 7.959 1.638 4.575 1.00 0.00 H new ATOM 0 HA THR A 15 5.620 3.333 4.966 1.00 0.00 H new ATOM 0 HB THR A 15 7.260 3.381 2.477 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.837 5.043 4.559 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.548 4.706 1.318 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.044 3.030 1.640 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.410 4.358 2.641 1.00 0.00 H new ATOM 246 N VAL A 16 4.329 1.501 3.533 1.00 0.00 N ATOM 247 CA VAL A 16 3.635 0.338 2.954 1.00 0.00 C ATOM 248 C VAL A 16 3.106 0.700 1.569 1.00 0.00 C ATOM 249 O VAL A 16 2.688 1.833 1.328 1.00 0.00 O ATOM 250 CB VAL A 16 2.532 -0.172 3.910 1.00 0.00 C ATOM 251 CG1 VAL A 16 1.383 -0.946 3.244 1.00 0.00 C ATOM 252 CG2 VAL A 16 3.172 -1.118 4.933 1.00 0.00 C ATOM 0 H VAL A 16 3.723 2.313 3.651 1.00 0.00 H new ATOM 0 HA VAL A 16 4.334 -0.489 2.831 1.00 0.00 H new ATOM 0 HB VAL A 16 2.096 0.727 4.347 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.666 -1.257 4.003 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.886 -0.304 2.517 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.782 -1.826 2.739 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.407 -1.487 5.616 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.631 -1.959 4.413 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.934 -0.581 5.498 1.00 0.00 H new ATOM 262 N TYR A 17 3.118 -0.285 0.670 1.00 0.00 N ATOM 263 CA TYR A 17 2.590 -0.176 -0.687 1.00 0.00 C ATOM 264 C TYR A 17 1.724 -1.392 -1.034 1.00 0.00 C ATOM 265 O TYR A 17 1.539 -2.296 -0.217 1.00 0.00 O ATOM 266 CB TYR A 17 3.752 0.039 -1.669 1.00 0.00 C ATOM 267 CG TYR A 17 4.531 -1.206 -2.056 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.578 -1.653 -1.228 1.00 0.00 C ATOM 269 CD2 TYR A 17 4.231 -1.900 -3.246 1.00 0.00 C ATOM 270 CE1 TYR A 17 6.359 -2.761 -1.602 1.00 0.00 C ATOM 271 CE2 TYR A 17 5.000 -3.020 -3.614 1.00 0.00 C ATOM 272 CZ TYR A 17 6.070 -3.448 -2.802 1.00 0.00 C ATOM 273 OH TYR A 17 6.798 -4.539 -3.160 1.00 0.00 O ATOM 0 H TYR A 17 3.507 -1.206 0.873 1.00 0.00 H new ATOM 0 HA TYR A 17 1.932 0.690 -0.763 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.356 0.493 -2.577 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.445 0.756 -1.230 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.783 -1.141 -0.299 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.414 -1.574 -3.873 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.176 -3.085 -0.975 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.769 -3.555 -4.524 1.00 0.00 H new ATOM 0 HH TYR A 17 6.465 -4.889 -4.012 1.00 0.00 H new ATOM 283 N TYR A 18 1.181 -1.406 -2.251 1.00 0.00 N ATOM 284 CA TYR A 18 0.190 -2.371 -2.708 1.00 0.00 C ATOM 285 C TYR A 18 0.633 -2.952 -4.049 1.00 0.00 C ATOM 286 O TYR A 18 0.816 -2.226 -5.027 1.00 0.00 O ATOM 287 CB TYR A 18 -1.197 -1.706 -2.725 1.00 0.00 C ATOM 288 CG TYR A 18 -1.568 -1.209 -1.339 1.00 0.00 C ATOM 289 CD1 TYR A 18 -1.130 0.060 -0.908 1.00 0.00 C ATOM 290 CD2 TYR A 18 -2.207 -2.073 -0.431 1.00 0.00 C ATOM 291 CE1 TYR A 18 -1.244 0.429 0.445 1.00 0.00 C ATOM 292 CE2 TYR A 18 -2.370 -1.689 0.910 1.00 0.00 C ATOM 293 CZ TYR A 18 -1.860 -0.453 1.361 1.00 0.00 C ATOM 294 OH TYR A 18 -2.002 -0.102 2.666 1.00 0.00 O ATOM 0 H TYR A 18 1.429 -0.723 -2.967 1.00 0.00 H new ATOM 0 HA TYR A 18 0.109 -3.217 -2.026 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.198 -0.873 -3.428 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.944 -2.419 -3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.705 0.752 -1.620 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.573 -3.033 -0.766 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.863 1.382 0.782 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.887 -2.341 1.598 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.448 -0.826 3.153 1.00 0.00 H new ATOM 304 N PHE A 19 0.856 -4.266 -4.051 1.00 0.00 N ATOM 305 CA PHE A 19 1.442 -5.071 -5.114 1.00 0.00 C ATOM 306 C PHE A 19 0.363 -5.960 -5.726 1.00 0.00 C ATOM 307 O PHE A 19 -0.331 -6.678 -5.006 1.00 0.00 O ATOM 308 CB PHE A 19 2.545 -5.928 -4.481 1.00 0.00 C ATOM 309 CG PHE A 19 3.158 -7.007 -5.354 1.00 0.00 C ATOM 310 CD1 PHE A 19 4.274 -6.720 -6.162 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.646 -8.319 -5.313 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.857 -7.728 -6.948 1.00 0.00 C ATOM 313 CE2 PHE A 19 3.248 -9.333 -6.079 1.00 0.00 C ATOM 314 CZ PHE A 19 4.338 -9.034 -6.913 1.00 0.00 C ATOM 0 H PHE A 19 0.611 -4.838 -3.243 1.00 0.00 H new ATOM 0 HA PHE A 19 1.857 -4.444 -5.903 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.344 -5.264 -4.150 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.136 -6.404 -3.589 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.684 -5.721 -6.178 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.791 -8.546 -4.693 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.703 -7.500 -7.579 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.871 -10.344 -6.026 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.777 -9.807 -7.527 1.00 0.00 H new ATOM 324 N ASN A 20 0.206 -5.917 -7.048 1.00 0.00 N ATOM 325 CA ASN A 20 -0.737 -6.783 -7.736 1.00 0.00 C ATOM 326 C ASN A 20 -0.153 -8.190 -7.925 1.00 0.00 C ATOM 327 O ASN A 20 0.585 -8.435 -8.880 1.00 0.00 O ATOM 328 CB ASN A 20 -1.163 -6.149 -9.058 1.00 0.00 C ATOM 329 CG ASN A 20 -2.263 -6.989 -9.678 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.987 -7.915 -10.430 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.503 -6.730 -9.317 1.00 0.00 N ATOM 0 H ASN A 20 0.724 -5.288 -7.662 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.630 -6.896 -7.122 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.516 -5.131 -8.891 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.312 -6.084 -9.736 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.267 -7.309 -9.666 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.699 -5.951 -8.689 1.00 0.00 H new ATOM 338 N HIS A 21 -0.508 -9.137 -7.052 1.00 0.00 N ATOM 339 CA HIS A 21 0.020 -10.504 -7.103 1.00 0.00 C ATOM 340 C HIS A 21 -0.485 -11.360 -8.287 1.00 0.00 C ATOM 341 O HIS A 21 -0.172 -12.545 -8.343 1.00 0.00 O ATOM 342 CB HIS A 21 -0.114 -11.180 -5.723 1.00 0.00 C ATOM 343 CG HIS A 21 -1.507 -11.348 -5.164 1.00 0.00 C ATOM 344 ND1 HIS A 21 -1.857 -11.204 -3.837 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.630 -11.744 -5.842 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.168 -11.476 -3.733 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.682 -11.809 -4.926 1.00 0.00 N ATOM 0 H HIS A 21 -1.168 -8.978 -6.291 1.00 0.00 H new ATOM 0 HA HIS A 21 1.083 -10.422 -7.328 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.345 -12.167 -5.785 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.469 -10.601 -5.006 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -1.234 -10.939 -3.074 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.691 -11.966 -6.897 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.732 -11.432 -2.813 1.00 0.00 H new ATOM 355 N ILE A 22 -1.231 -10.779 -9.243 1.00 0.00 N ATOM 356 CA ILE A 22 -1.592 -11.424 -10.518 1.00 0.00 C ATOM 357 C ILE A 22 -0.674 -10.951 -11.667 1.00 0.00 C ATOM 358 O ILE A 22 -0.566 -11.635 -12.682 1.00 0.00 O ATOM 359 CB ILE A 22 -3.096 -11.179 -10.820 1.00 0.00 C ATOM 360 CG1 ILE A 22 -4.027 -11.598 -9.657 1.00 0.00 C ATOM 361 CG2 ILE A 22 -3.560 -11.872 -12.116 1.00 0.00 C ATOM 362 CD1 ILE A 22 -3.991 -13.084 -9.269 1.00 0.00 C ATOM 0 H ILE A 22 -1.605 -9.835 -9.150 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.438 -12.500 -10.431 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.176 -10.100 -10.949 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.767 -11.007 -8.779 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.051 -11.337 -9.925 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.618 -11.668 -12.279 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.983 -11.491 -12.959 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.407 -12.948 -12.028 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.682 -13.262 -8.445 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.285 -13.691 -10.126 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.981 -13.355 -8.961 1.00 0.00 H new ATOM 374 N THR A 23 0.015 -9.807 -11.516 1.00 0.00 N ATOM 375 CA THR A 23 0.770 -9.154 -12.607 1.00 0.00 C ATOM 376 C THR A 23 2.156 -8.630 -12.226 1.00 0.00 C ATOM 377 O THR A 23 2.976 -8.428 -13.120 1.00 0.00 O ATOM 378 CB THR A 23 -0.007 -7.950 -13.164 1.00 0.00 C ATOM 379 OG1 THR A 23 -0.217 -7.017 -12.128 1.00 0.00 O ATOM 380 CG2 THR A 23 -1.360 -8.318 -13.775 1.00 0.00 C ATOM 0 H THR A 23 0.066 -9.304 -10.630 1.00 0.00 H new ATOM 0 HA THR A 23 0.899 -9.953 -13.337 1.00 0.00 H new ATOM 0 HB THR A 23 0.601 -7.533 -13.967 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.601 -7.473 -11.350 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.849 -7.417 -14.146 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.209 -9.015 -14.599 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.987 -8.784 -13.015 1.00 0.00 H new ATOM 388 N ASN A 24 2.437 -8.434 -10.931 1.00 0.00 N ATOM 389 CA ASN A 24 3.604 -7.754 -10.355 1.00 0.00 C ATOM 390 C ASN A 24 3.531 -6.214 -10.446 1.00 0.00 C ATOM 391 O ASN A 24 4.512 -5.552 -10.105 1.00 0.00 O ATOM 392 CB ASN A 24 4.951 -8.306 -10.874 1.00 0.00 C ATOM 393 CG ASN A 24 5.044 -9.823 -10.882 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.442 -10.452 -9.914 1.00 0.00 O ATOM 395 ND2 ASN A 24 4.688 -10.442 -11.989 1.00 0.00 N ATOM 0 H ASN A 24 1.807 -8.772 -10.204 1.00 0.00 H new ATOM 0 HA ASN A 24 3.564 -7.993 -9.292 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.115 -7.938 -11.887 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.756 -7.908 -10.256 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.743 -11.459 -12.045 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.357 -9.904 -12.790 1.00 0.00 H new ATOM 402 N ALA A 25 2.402 -5.619 -10.878 1.00 0.00 N ATOM 403 CA ALA A 25 2.229 -4.160 -10.804 1.00 0.00 C ATOM 404 C ALA A 25 2.284 -3.650 -9.344 1.00 0.00 C ATOM 405 O ALA A 25 2.174 -4.432 -8.395 1.00 0.00 O ATOM 406 CB ALA A 25 0.921 -3.776 -11.505 1.00 0.00 C ATOM 0 H ALA A 25 1.608 -6.120 -11.276 1.00 0.00 H new ATOM 0 HA ALA A 25 3.057 -3.673 -11.319 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.785 -2.696 -11.455 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.962 -4.088 -12.548 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.085 -4.270 -11.011 1.00 0.00 H new ATOM 412 N SER A 26 2.487 -2.343 -9.115 1.00 0.00 N ATOM 413 CA SER A 26 2.622 -1.793 -7.752 1.00 0.00 C ATOM 414 C SER A 26 2.269 -0.306 -7.657 1.00 0.00 C ATOM 415 O SER A 26 2.550 0.460 -8.577 1.00 0.00 O ATOM 416 CB SER A 26 4.043 -2.030 -7.238 1.00 0.00 C ATOM 417 OG SER A 26 4.186 -3.409 -6.969 1.00 0.00 O ATOM 0 H SER A 26 2.562 -1.645 -9.855 1.00 0.00 H new ATOM 0 HA SER A 26 1.901 -2.320 -7.128 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.775 -1.709 -7.979 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.224 -1.445 -6.336 1.00 0.00 H new ATOM 0 HG SER A 26 3.333 -3.864 -7.131 1.00 0.00 H new ATOM 423 N GLN A 27 1.646 0.085 -6.536 1.00 0.00 N ATOM 424 CA GLN A 27 1.189 1.446 -6.224 1.00 0.00 C ATOM 425 C GLN A 27 1.304 1.734 -4.719 1.00 0.00 C ATOM 426 O GLN A 27 1.180 0.831 -3.896 1.00 0.00 O ATOM 427 CB GLN A 27 -0.295 1.604 -6.614 1.00 0.00 C ATOM 428 CG GLN A 27 -0.560 1.635 -8.124 1.00 0.00 C ATOM 429 CD GLN A 27 -2.050 1.808 -8.404 1.00 0.00 C ATOM 430 OE1 GLN A 27 -2.575 2.909 -8.402 1.00 0.00 O ATOM 431 NE2 GLN A 27 -2.788 0.739 -8.636 1.00 0.00 N ATOM 0 H GLN A 27 1.437 -0.573 -5.785 1.00 0.00 H new ATOM 0 HA GLN A 27 1.817 2.139 -6.784 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.861 0.782 -6.176 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.677 2.525 -6.173 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.001 2.452 -8.580 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.203 0.712 -8.580 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.359 -0.186 -8.640 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.788 0.838 -8.812 1.00 0.00 H new ATOM 440 N PHE A 28 1.443 3.013 -4.347 1.00 0.00 N ATOM 441 CA PHE A 28 1.359 3.489 -2.954 1.00 0.00 C ATOM 442 C PHE A 28 -0.070 3.886 -2.523 1.00 0.00 C ATOM 443 O PHE A 28 -0.268 4.431 -1.430 1.00 0.00 O ATOM 444 CB PHE A 28 2.339 4.653 -2.768 1.00 0.00 C ATOM 445 CG PHE A 28 3.785 4.236 -2.940 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.420 3.500 -1.922 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.483 4.551 -4.119 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.758 3.101 -2.073 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.823 4.148 -4.272 1.00 0.00 C ATOM 450 CZ PHE A 28 6.461 3.426 -3.247 1.00 0.00 C ATOM 0 H PHE A 28 1.620 3.762 -5.016 1.00 0.00 H new ATOM 0 HA PHE A 28 1.633 2.659 -2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.104 5.438 -3.487 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.204 5.080 -1.774 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.878 3.242 -1.024 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.991 5.102 -4.907 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.247 2.544 -1.287 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.361 4.393 -5.176 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.491 3.121 -3.362 1.00 0.00 H new ATOM 460 N GLU A 29 -1.070 3.667 -3.387 1.00 0.00 N ATOM 461 CA GLU A 29 -2.462 4.034 -3.117 1.00 0.00 C ATOM 462 C GLU A 29 -3.191 2.964 -2.290 1.00 0.00 C ATOM 463 O GLU A 29 -3.441 1.852 -2.751 1.00 0.00 O ATOM 464 CB GLU A 29 -3.186 4.460 -4.404 1.00 0.00 C ATOM 465 CG GLU A 29 -4.555 5.116 -4.135 1.00 0.00 C ATOM 466 CD GLU A 29 -4.539 6.235 -3.075 1.00 0.00 C ATOM 467 OE1 GLU A 29 -3.537 6.972 -2.939 1.00 0.00 O ATOM 468 OE2 GLU A 29 -5.478 6.294 -2.249 1.00 0.00 O ATOM 0 H GLU A 29 -0.933 3.228 -4.297 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.468 4.918 -2.479 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.556 5.159 -4.955 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.326 3.587 -5.042 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.935 5.526 -5.070 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.256 4.344 -3.817 1.00 0.00 H new ATOM 475 N ARG A 30 -3.483 3.318 -1.031 1.00 0.00 N ATOM 476 CA ARG A 30 -3.979 2.427 0.023 1.00 0.00 C ATOM 477 C ARG A 30 -5.500 2.159 -0.018 1.00 0.00 C ATOM 478 O ARG A 30 -6.236 2.959 -0.599 1.00 0.00 O ATOM 479 CB ARG A 30 -3.506 2.979 1.386 1.00 0.00 C ATOM 480 CG ARG A 30 -4.196 4.286 1.828 1.00 0.00 C ATOM 481 CD ARG A 30 -3.207 5.378 2.280 1.00 0.00 C ATOM 482 NE ARG A 30 -2.333 5.844 1.182 1.00 0.00 N ATOM 483 CZ ARG A 30 -2.702 6.505 0.094 1.00 0.00 C ATOM 484 NH1 ARG A 30 -3.917 6.964 -0.074 1.00 0.00 N ATOM 485 NH2 ARG A 30 -1.881 6.633 -0.909 1.00 0.00 N ATOM 0 H ARG A 30 -3.374 4.279 -0.706 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.554 1.438 -0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.676 2.219 2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.430 3.150 1.340 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.796 4.669 1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.883 4.067 2.646 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.765 6.225 2.680 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.590 4.991 3.091 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.339 5.634 1.272 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.622 6.818 0.649 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.158 7.468 -0.927 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.948 6.223 -0.860 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.171 7.143 -1.744 1.00 0.00 H new ATOM 499 N PRO A 31 -5.981 1.070 0.624 1.00 0.00 N ATOM 500 CA PRO A 31 -7.396 0.734 0.804 1.00 0.00 C ATOM 501 C PRO A 31 -8.295 1.856 1.351 1.00 0.00 C ATOM 502 O PRO A 31 -7.823 2.908 1.777 1.00 0.00 O ATOM 503 CB PRO A 31 -7.409 -0.467 1.761 1.00 0.00 C ATOM 504 CG PRO A 31 -6.099 -1.178 1.452 1.00 0.00 C ATOM 505 CD PRO A 31 -5.161 -0.026 1.120 1.00 0.00 C ATOM 0 HA PRO A 31 -7.824 0.531 -0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.458 -0.150 2.803 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.269 -1.113 1.583 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.742 -1.757 2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.202 -1.870 0.616 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.602 0.282 2.004 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.430 -0.329 0.370 1.00 0.00 H new ATOM 513 N SER A 32 -9.604 1.565 1.320 1.00 0.00 N ATOM 514 CA SER A 32 -10.804 2.391 1.553 1.00 0.00 C ATOM 515 C SER A 32 -11.684 2.292 0.287 1.00 0.00 C ATOM 516 O SER A 32 -11.500 1.364 -0.514 1.00 0.00 O ATOM 517 CB SER A 32 -10.484 3.842 1.971 1.00 0.00 C ATOM 518 OG SER A 32 -11.656 4.531 2.365 1.00 0.00 O ATOM 0 H SER A 32 -9.886 0.610 1.100 1.00 0.00 H new ATOM 0 HA SER A 32 -11.353 2.006 2.413 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.768 3.837 2.793 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.012 4.367 1.140 1.00 0.00 H new ATOM 0 HG SER A 32 -11.425 5.447 2.626 1.00 0.00 H new ATOM 524 N GLY A 33 -12.641 3.213 0.121 1.00 0.00 N ATOM 525 CA GLY A 33 -13.430 3.415 -1.100 1.00 0.00 C ATOM 526 C GLY A 33 -12.540 3.647 -2.316 1.00 0.00 C ATOM 527 O GLY A 33 -11.637 4.507 -2.226 1.00 0.00 O ATOM 528 OXT GLY A 33 -12.722 2.885 -3.291 1.00 0.00 O ATOM 0 H GLY A 33 -12.897 3.864 0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.062 2.544 -1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.094 4.269 -0.967 1.00 0.00 H new TER 532 GLY A 33