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= 2.58 K(o=3.6,f=-6.2!) USER MOD Set 1.2: A 23 THR OG1 : rot -46:sc= 1.04 USER MOD Set 2.1: A 13 ASN : amide:sc= 0.883 K(o=2.7,f=-0.88!) USER MOD Set 2.2: A 15 THR OG1 : rot -6:sc= 1.79 USER MOD Single : A 1 LYS N :NH3+ -155:sc= 1.13 (180deg=-1.03!) USER MOD Single : A 1 LYS NZ :NH3+ -175:sc= 3.37 (180deg=3.26) USER MOD Single : A 8 LYS NZ :NH3+ 154:sc= 1.34 (180deg=1.05) USER MOD Single : A 10 MET CE :methyl 165:sc= -0.0604 (180deg=-0.326) 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 HD1:sc= -0.421 K(o=-0.42,f=-1.6) USER MOD Single : A 24 ASN : amide:sc= 0.749 K(o=0.75,f=-0.11) USER MOD Single : A 26 SER OG : rot -3:sc= 1.01 USER MOD Single : A 27 GLN : amide:sc= 0.656 K(o=0.66,f=-6.8!) USER MOD Single : A 32 SER OG : rot 81:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.408 0.595 -4.273 1.00 0.00 N ATOM 2 CA LYS A 1 -10.383 0.968 -5.275 1.00 0.00 C ATOM 3 C LYS A 1 -9.591 -0.220 -5.822 1.00 0.00 C ATOM 4 O LYS A 1 -9.392 -0.259 -7.027 1.00 0.00 O ATOM 5 CB LYS A 1 -9.472 2.110 -4.783 1.00 0.00 C ATOM 6 CG LYS A 1 -8.437 1.693 -3.720 1.00 0.00 C ATOM 7 CD LYS A 1 -7.725 2.878 -3.053 1.00 0.00 C ATOM 8 CE LYS A 1 -8.702 3.700 -2.204 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.000 4.644 -1.311 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.158 1.315 -4.259 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.818 -0.328 -4.523 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.968 0.535 -3.332 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.941 1.353 -6.129 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.945 2.531 -5.639 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.096 2.903 -4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.936 1.102 -2.952 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.692 1.048 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.912 2.512 -2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.277 3.514 -3.816 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.375 4.253 -2.859 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.319 3.027 -1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.691 5.119 -0.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.315 4.124 -0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.499 5.355 -1.882 1.00 0.00 H new ATOM 25 N LEU A 2 -9.131 -1.158 -4.976 1.00 0.00 N ATOM 26 CA LEU A 2 -8.234 -2.247 -5.385 1.00 0.00 C ATOM 27 C LEU A 2 -8.828 -3.165 -6.477 1.00 0.00 C ATOM 28 O LEU A 2 -9.863 -3.789 -6.229 1.00 0.00 O ATOM 29 CB LEU A 2 -7.885 -3.129 -4.172 1.00 0.00 C ATOM 30 CG LEU A 2 -7.073 -2.497 -3.027 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.652 -3.629 -2.084 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.822 -1.742 -3.487 1.00 0.00 C ATOM 0 H LEU A 2 -9.373 -1.180 -3.985 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.352 -1.758 -5.798 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.819 -3.503 -3.752 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.330 -3.994 -4.537 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.709 -1.756 -2.543 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.073 -3.218 -1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.540 -4.126 -1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.044 -4.350 -2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.308 -1.328 -2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.156 -2.427 -4.011 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.111 -0.933 -4.158 1.00 0.00 H new ATOM 44 N PRO A 3 -8.197 -3.282 -7.664 1.00 0.00 N ATOM 45 CA PRO A 3 -8.560 -4.290 -8.661 1.00 0.00 C ATOM 46 C PRO A 3 -8.229 -5.729 -8.185 1.00 0.00 C ATOM 47 O PRO A 3 -7.545 -5.911 -7.170 1.00 0.00 O ATOM 48 CB PRO A 3 -7.762 -3.931 -9.926 1.00 0.00 C ATOM 49 CG PRO A 3 -7.312 -2.488 -9.713 1.00 0.00 C ATOM 50 CD PRO A 3 -7.196 -2.370 -8.199 1.00 0.00 C ATOM 0 HA PRO A 3 -9.635 -4.284 -8.843 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -6.908 -4.596 -10.056 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.377 -4.025 -10.821 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.360 -2.288 -10.205 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.035 -1.779 -10.116 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.196 -2.640 -7.859 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.379 -1.347 -7.869 1.00 0.00 H new ATOM 58 N PRO A 4 -8.630 -6.771 -8.943 1.00 0.00 N ATOM 59 CA PRO A 4 -8.215 -8.156 -8.704 1.00 0.00 C ATOM 60 C PRO A 4 -6.693 -8.327 -8.557 1.00 0.00 C ATOM 61 O PRO A 4 -5.910 -7.822 -9.366 1.00 0.00 O ATOM 62 CB PRO A 4 -8.755 -8.959 -9.893 1.00 0.00 C ATOM 63 CG PRO A 4 -9.970 -8.150 -10.340 1.00 0.00 C ATOM 64 CD PRO A 4 -9.529 -6.709 -10.087 1.00 0.00 C ATOM 0 HA PRO A 4 -8.614 -8.506 -7.752 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.015 -9.047 -10.689 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.031 -9.972 -9.602 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.207 -8.322 -11.390 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.860 -8.407 -9.766 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.025 -6.294 -10.960 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.385 -6.068 -9.879 1.00 0.00 H new ATOM 72 N GLY A 5 -6.274 -9.060 -7.517 1.00 0.00 N ATOM 73 CA GLY A 5 -4.876 -9.424 -7.278 1.00 0.00 C ATOM 74 C GLY A 5 -4.053 -8.416 -6.468 1.00 0.00 C ATOM 75 O GLY A 5 -2.899 -8.706 -6.161 1.00 0.00 O ATOM 0 H GLY A 5 -6.911 -9.422 -6.807 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.853 -10.383 -6.760 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.389 -9.571 -8.242 1.00 0.00 H new ATOM 79 N TRP A 6 -4.592 -7.240 -6.125 1.00 0.00 N ATOM 80 CA TRP A 6 -3.859 -6.235 -5.345 1.00 0.00 C ATOM 81 C TRP A 6 -3.850 -6.563 -3.840 1.00 0.00 C ATOM 82 O TRP A 6 -4.896 -6.776 -3.232 1.00 0.00 O ATOM 83 CB TRP A 6 -4.422 -4.847 -5.646 1.00 0.00 C ATOM 84 CG TRP A 6 -4.104 -4.339 -7.023 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.701 -4.731 -8.170 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.098 -3.362 -7.423 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.142 -4.067 -9.245 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.142 -3.212 -8.841 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.148 -2.590 -6.729 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.275 -2.357 -9.540 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.289 -1.716 -7.415 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.339 -1.601 -8.815 1.00 0.00 C ATOM 0 H TRP A 6 -5.540 -6.960 -6.377 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.812 -6.248 -5.647 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.505 -4.871 -5.521 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.032 -4.142 -4.912 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.498 -5.457 -8.237 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.433 -4.194 -10.214 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.079 -2.671 -5.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.327 -2.282 -10.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.579 -1.123 -6.858 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.662 -0.936 -9.330 1.00 0.00 H new ATOM 103 N GLU A 7 -2.652 -6.601 -3.246 1.00 0.00 N ATOM 104 CA GLU A 7 -2.367 -7.090 -1.889 1.00 0.00 C ATOM 105 C GLU A 7 -1.397 -6.155 -1.132 1.00 0.00 C ATOM 106 O GLU A 7 -0.637 -5.419 -1.754 1.00 0.00 O ATOM 107 CB GLU A 7 -1.801 -8.520 -2.032 1.00 0.00 C ATOM 108 CG GLU A 7 -2.563 -9.560 -1.202 1.00 0.00 C ATOM 109 CD GLU A 7 -2.123 -9.514 0.257 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.550 -8.581 0.981 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.263 -10.350 0.622 1.00 0.00 O ATOM 0 H GLU A 7 -1.811 -6.275 -3.722 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.278 -7.103 -1.291 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.830 -8.811 -3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.754 -8.521 -1.730 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.635 -9.372 -1.270 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.388 -10.556 -1.608 1.00 0.00 H new ATOM 118 N LYS A 8 -1.392 -6.183 0.209 1.00 0.00 N ATOM 119 CA LYS A 8 -0.695 -5.218 1.081 1.00 0.00 C ATOM 120 C LYS A 8 0.778 -5.576 1.325 1.00 0.00 C ATOM 121 O LYS A 8 1.089 -6.680 1.769 1.00 0.00 O ATOM 122 CB LYS A 8 -1.489 -5.088 2.397 1.00 0.00 C ATOM 123 CG LYS A 8 -1.334 -6.270 3.370 1.00 0.00 C ATOM 124 CD LYS A 8 -2.457 -6.358 4.415 1.00 0.00 C ATOM 125 CE LYS A 8 -3.822 -6.758 3.830 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.820 -8.132 3.267 1.00 0.00 N ATOM 0 H LYS A 8 -1.889 -6.901 0.737 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.662 -4.253 0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.175 -4.176 2.904 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.546 -4.971 2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.307 -7.198 2.799 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.377 -6.183 3.884 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.174 -7.082 5.179 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.554 -5.393 4.912 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.581 -6.689 4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.101 -6.050 3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.785 -8.519 3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.485 -8.103 2.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.188 -8.737 3.830 1.00 0.00 H new ATOM 140 N ARG A 9 1.708 -4.657 1.064 1.00 0.00 N ATOM 141 CA ARG A 9 3.160 -4.891 1.219 1.00 0.00 C ATOM 142 C ARG A 9 3.869 -3.669 1.816 1.00 0.00 C ATOM 143 O ARG A 9 3.366 -2.553 1.732 1.00 0.00 O ATOM 144 CB ARG A 9 3.780 -5.268 -0.143 1.00 0.00 C ATOM 145 CG ARG A 9 3.227 -6.544 -0.809 1.00 0.00 C ATOM 146 CD ARG A 9 3.505 -7.847 -0.038 1.00 0.00 C ATOM 147 NE ARG A 9 2.783 -8.999 -0.623 1.00 0.00 N ATOM 148 CZ ARG A 9 1.676 -9.574 -0.155 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.071 -9.190 0.932 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.081 -10.565 -0.769 1.00 0.00 N ATOM 0 H ARG A 9 1.482 -3.718 0.736 1.00 0.00 H new ATOM 0 HA ARG A 9 3.297 -5.718 1.915 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.636 -4.433 -0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.855 -5.389 -0.009 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.150 -6.435 -0.933 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.656 -6.631 -1.807 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.576 -8.050 -0.042 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.208 -7.723 1.003 1.00 0.00 H new ATOM 0 HE ARG A 9 3.175 -9.396 -1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.442 -8.410 1.474 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.226 -9.669 1.242 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.464 -10.927 -1.642 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.235 -10.975 -0.374 1.00 0.00 H new ATOM 164 N MET A 10 5.048 -3.883 2.412 1.00 0.00 N ATOM 165 CA MET A 10 5.915 -2.821 2.937 1.00 0.00 C ATOM 166 C MET A 10 7.124 -2.583 2.030 1.00 0.00 C ATOM 167 O MET A 10 7.674 -3.523 1.458 1.00 0.00 O ATOM 168 CB MET A 10 6.271 -3.037 4.417 1.00 0.00 C ATOM 169 CG MET A 10 7.273 -4.159 4.729 1.00 0.00 C ATOM 170 SD MET A 10 9.029 -3.838 4.369 1.00 0.00 S ATOM 171 CE MET A 10 9.377 -2.407 5.427 1.00 0.00 C ATOM 0 H MET A 10 5.434 -4.818 2.546 1.00 0.00 H new ATOM 0 HA MET A 10 5.348 -1.890 2.921 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.673 -2.103 4.810 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.350 -3.242 4.962 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.185 -4.404 5.787 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.971 -5.045 4.171 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.455 -2.272 5.513 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.933 -1.514 4.988 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.953 -2.575 6.417 1.00 0.00 H new ATOM 181 N PHE A 11 7.489 -1.313 1.858 1.00 0.00 N ATOM 182 CA PHE A 11 8.618 -0.878 1.042 1.00 0.00 C ATOM 183 C PHE A 11 9.823 -0.499 1.915 1.00 0.00 C ATOM 184 O PHE A 11 9.675 -0.012 3.041 1.00 0.00 O ATOM 185 CB PHE A 11 8.184 0.295 0.151 1.00 0.00 C ATOM 186 CG PHE A 11 9.000 0.407 -1.122 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.657 -0.378 -2.241 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.099 1.283 -1.200 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.408 -0.290 -3.425 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.853 1.371 -2.385 1.00 0.00 C ATOM 191 CZ PHE A 11 10.508 0.583 -3.497 1.00 0.00 C ATOM 0 H PHE A 11 6.992 -0.537 2.296 1.00 0.00 H new ATOM 0 HA PHE A 11 8.933 -1.705 0.406 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.132 0.177 -0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 11 8.271 1.224 0.715 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.813 -1.050 -2.188 1.00 0.00 H new ATOM 0 HD2 PHE A 11 10.365 1.890 -0.347 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.140 -0.893 -4.280 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.696 2.044 -2.440 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.087 0.648 -4.406 1.00 0.00 H new ATOM 201 N ALA A 12 11.028 -0.681 1.362 1.00 0.00 N ATOM 202 CA ALA A 12 12.303 -0.587 2.076 1.00 0.00 C ATOM 203 C ALA A 12 12.626 0.795 2.680 1.00 0.00 C ATOM 204 O ALA A 12 13.519 0.888 3.519 1.00 0.00 O ATOM 205 CB ALA A 12 13.411 -1.034 1.115 1.00 0.00 C ATOM 0 H ALA A 12 11.144 -0.905 0.374 1.00 0.00 H new ATOM 0 HA ALA A 12 12.229 -1.238 2.947 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.376 -0.975 1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.228 -2.062 0.801 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.418 -0.384 0.240 1.00 0.00 H new ATOM 211 N ASN A 13 11.903 1.857 2.303 1.00 0.00 N ATOM 212 CA ASN A 13 12.029 3.176 2.929 1.00 0.00 C ATOM 213 C ASN A 13 11.287 3.286 4.279 1.00 0.00 C ATOM 214 O ASN A 13 11.397 4.320 4.935 1.00 0.00 O ATOM 215 CB ASN A 13 11.526 4.245 1.942 1.00 0.00 C ATOM 216 CG ASN A 13 10.007 4.322 1.905 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.346 3.527 1.256 1.00 0.00 O ATOM 218 ND2 ASN A 13 9.429 5.237 2.654 1.00 0.00 N ATOM 0 H ASN A 13 11.213 1.824 1.553 1.00 0.00 H new ATOM 0 HA ASN A 13 13.083 3.335 3.158 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.931 5.217 2.224 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.901 4.021 0.944 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.411 5.291 2.699 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.999 5.892 3.189 1.00 0.00 H new ATOM 225 N GLY A 14 10.490 2.275 4.658 1.00 0.00 N ATOM 226 CA GLY A 14 9.579 2.340 5.800 1.00 0.00 C ATOM 227 C GLY A 14 8.237 2.959 5.404 1.00 0.00 C ATOM 228 O GLY A 14 7.900 4.070 5.812 1.00 0.00 O ATOM 0 H GLY A 14 10.463 1.380 4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.417 1.338 6.197 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.033 2.929 6.597 1.00 0.00 H new ATOM 232 N THR A 15 7.466 2.278 4.552 1.00 0.00 N ATOM 233 CA THR A 15 6.111 2.694 4.139 1.00 0.00 C ATOM 234 C THR A 15 5.331 1.459 3.672 1.00 0.00 C ATOM 235 O THR A 15 5.948 0.444 3.356 1.00 0.00 O ATOM 236 CB THR A 15 6.228 3.763 3.032 1.00 0.00 C ATOM 237 OG1 THR A 15 6.808 4.924 3.590 1.00 0.00 O ATOM 238 CG2 THR A 15 4.911 4.219 2.400 1.00 0.00 C ATOM 0 H THR A 15 7.766 1.405 4.118 1.00 0.00 H new ATOM 0 HA THR A 15 5.566 3.137 4.973 1.00 0.00 H new ATOM 0 HB THR A 15 6.817 3.285 2.249 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.898 4.811 4.559 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.115 4.970 1.637 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.411 3.364 1.944 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.268 4.648 3.169 1.00 0.00 H new ATOM 246 N VAL A 16 3.995 1.529 3.605 1.00 0.00 N ATOM 247 CA VAL A 16 3.146 0.463 3.051 1.00 0.00 C ATOM 248 C VAL A 16 2.541 0.896 1.719 1.00 0.00 C ATOM 249 O VAL A 16 2.099 2.035 1.557 1.00 0.00 O ATOM 250 CB VAL A 16 2.090 -0.005 4.078 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.844 -0.675 3.474 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.741 -1.032 5.013 1.00 0.00 C ATOM 0 H VAL A 16 3.466 2.336 3.937 1.00 0.00 H new ATOM 0 HA VAL A 16 3.767 -0.409 2.843 1.00 0.00 H new ATOM 0 HB VAL A 16 1.754 0.901 4.583 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.164 -0.967 4.274 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.341 0.026 2.808 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.143 -1.559 2.911 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.009 -1.373 5.745 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.094 -1.882 4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.583 -0.571 5.530 1.00 0.00 H new ATOM 262 N TYR A 17 2.506 -0.054 0.785 1.00 0.00 N ATOM 263 CA TYR A 17 1.952 0.076 -0.555 1.00 0.00 C ATOM 264 C TYR A 17 1.114 -1.167 -0.902 1.00 0.00 C ATOM 265 O TYR A 17 1.032 -2.118 -0.116 1.00 0.00 O ATOM 266 CB TYR A 17 3.129 0.270 -1.533 1.00 0.00 C ATOM 267 CG TYR A 17 3.933 -0.979 -1.859 1.00 0.00 C ATOM 268 CD1 TYR A 17 4.919 -1.443 -0.969 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.702 -1.669 -3.068 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.690 -2.576 -1.297 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.469 -2.800 -3.394 1.00 0.00 C ATOM 272 CZ TYR A 17 5.471 -3.253 -2.513 1.00 0.00 C ATOM 273 OH TYR A 17 6.214 -4.349 -2.821 1.00 0.00 O ATOM 0 H TYR A 17 2.885 -0.985 0.956 1.00 0.00 H new ATOM 0 HA TYR A 17 1.285 0.935 -0.623 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.739 0.681 -2.464 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.805 1.015 -1.114 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.085 -0.930 -0.033 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.933 -1.327 -3.745 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.450 -2.926 -0.615 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.290 -3.323 -4.322 1.00 0.00 H new ATOM 0 HH TYR A 17 5.936 -4.698 -3.694 1.00 0.00 H new ATOM 283 N TYR A 18 0.532 -1.183 -2.105 1.00 0.00 N ATOM 284 CA TYR A 18 -0.243 -2.313 -2.614 1.00 0.00 C ATOM 285 C TYR A 18 0.373 -2.853 -3.912 1.00 0.00 C ATOM 286 O TYR A 18 0.754 -2.101 -4.812 1.00 0.00 O ATOM 287 CB TYR A 18 -1.745 -1.962 -2.678 1.00 0.00 C ATOM 288 CG TYR A 18 -2.389 -2.001 -1.296 1.00 0.00 C ATOM 289 CD1 TYR A 18 -1.990 -1.075 -0.315 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.282 -3.033 -0.941 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.350 -1.247 1.028 1.00 0.00 C ATOM 292 CE2 TYR A 18 -3.696 -3.182 0.396 1.00 0.00 C ATOM 293 CZ TYR A 18 -3.199 -2.313 1.394 1.00 0.00 C ATOM 294 OH TYR A 18 -3.572 -2.484 2.692 1.00 0.00 O ATOM 0 H TYR A 18 0.588 -0.402 -2.758 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.190 -3.150 -1.918 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.869 -0.969 -3.110 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.256 -2.663 -3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.397 -0.219 -0.601 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.649 -3.711 -1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.979 -0.566 1.780 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.395 -3.962 0.660 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.158 -3.266 2.764 1.00 0.00 H new ATOM 304 N PHE A 19 0.501 -4.180 -3.960 1.00 0.00 N ATOM 305 CA PHE A 19 1.216 -5.004 -4.931 1.00 0.00 C ATOM 306 C PHE A 19 0.247 -5.958 -5.630 1.00 0.00 C ATOM 307 O PHE A 19 -0.469 -6.704 -4.963 1.00 0.00 O ATOM 308 CB PHE A 19 2.261 -5.817 -4.150 1.00 0.00 C ATOM 309 CG PHE A 19 2.982 -6.903 -4.930 1.00 0.00 C ATOM 310 CD1 PHE A 19 4.143 -6.595 -5.660 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.516 -8.234 -4.898 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.815 -7.595 -6.380 1.00 0.00 C ATOM 313 CE2 PHE A 19 3.206 -9.240 -5.598 1.00 0.00 C ATOM 314 CZ PHE A 19 4.340 -8.916 -6.363 1.00 0.00 C ATOM 0 H PHE A 19 0.061 -4.761 -3.246 1.00 0.00 H new ATOM 0 HA PHE A 19 1.687 -4.379 -5.690 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.006 -5.127 -3.754 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.767 -6.279 -3.295 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.520 -5.583 -5.667 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.628 -8.481 -4.335 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.699 -7.348 -6.948 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.864 -10.263 -5.548 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.844 -9.681 -6.936 1.00 0.00 H new ATOM 324 N ASN A 20 0.229 -5.965 -6.964 1.00 0.00 N ATOM 325 CA ASN A 20 -0.590 -6.896 -7.726 1.00 0.00 C ATOM 326 C ASN A 20 0.101 -8.259 -7.881 1.00 0.00 C ATOM 327 O ASN A 20 0.963 -8.439 -8.743 1.00 0.00 O ATOM 328 CB ASN A 20 -0.958 -6.286 -9.075 1.00 0.00 C ATOM 329 CG ASN A 20 -1.967 -7.185 -9.764 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.602 -8.108 -10.477 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.236 -6.968 -9.504 1.00 0.00 N ATOM 0 H ASN A 20 0.780 -5.328 -7.539 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.512 -7.078 -7.174 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.375 -5.289 -8.936 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.068 -6.176 -9.694 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.950 -7.579 -9.901 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.508 -6.189 -8.905 1.00 0.00 H new ATOM 338 N HIS A 21 -0.306 -9.247 -7.081 1.00 0.00 N ATOM 339 CA HIS A 21 0.299 -10.581 -7.084 1.00 0.00 C ATOM 340 C HIS A 21 -0.024 -11.440 -8.324 1.00 0.00 C ATOM 341 O HIS A 21 0.435 -12.577 -8.398 1.00 0.00 O ATOM 342 CB HIS A 21 -0.015 -11.284 -5.755 1.00 0.00 C ATOM 343 CG HIS A 21 -1.459 -11.678 -5.555 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.325 -11.132 -4.635 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.135 -12.666 -6.220 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.502 -11.770 -4.754 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.436 -12.704 -5.714 1.00 0.00 N ATOM 0 H HIS A 21 -1.067 -9.144 -6.410 1.00 0.00 H new ATOM 0 HA HIS A 21 1.377 -10.446 -7.167 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.602 -12.180 -5.683 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.281 -10.627 -4.937 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -1.734 -13.301 -6.996 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.379 -11.560 -4.159 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.189 -13.322 -6.016 1.00 0.00 H new ATOM 355 N ILE A 22 -0.781 -10.915 -9.298 1.00 0.00 N ATOM 356 CA ILE A 22 -1.049 -11.571 -10.588 1.00 0.00 C ATOM 357 C ILE A 22 -0.110 -11.039 -11.696 1.00 0.00 C ATOM 358 O ILE A 22 0.065 -11.698 -12.718 1.00 0.00 O ATOM 359 CB ILE A 22 -2.551 -11.404 -10.944 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.497 -11.919 -9.830 1.00 0.00 C ATOM 361 CG2 ILE A 22 -2.928 -12.069 -12.281 1.00 0.00 C ATOM 362 CD1 ILE A 22 -3.426 -13.424 -9.536 1.00 0.00 C ATOM 0 H ILE A 22 -1.233 -10.005 -9.211 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.837 -12.637 -10.506 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.689 -10.327 -11.043 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.274 -11.378 -8.911 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.522 -11.670 -10.106 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.990 -11.919 -12.476 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.345 -11.623 -13.087 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.717 -13.137 -12.229 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.129 -13.673 -8.741 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.683 -13.983 -10.436 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.416 -13.686 -9.222 1.00 0.00 H new ATOM 374 N THR A 23 0.518 -9.868 -11.499 1.00 0.00 N ATOM 375 CA THR A 23 1.275 -9.152 -12.549 1.00 0.00 C ATOM 376 C THR A 23 2.580 -8.501 -12.082 1.00 0.00 C ATOM 377 O THR A 23 3.335 -8.014 -12.922 1.00 0.00 O ATOM 378 CB THR A 23 0.424 -8.025 -13.160 1.00 0.00 C ATOM 379 OG1 THR A 23 0.101 -7.100 -12.145 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.871 -8.504 -13.818 1.00 0.00 C ATOM 0 H THR A 23 0.517 -9.385 -10.601 1.00 0.00 H new ATOM 0 HA THR A 23 1.522 -9.934 -13.267 1.00 0.00 H new ATOM 0 HB THR A 23 1.026 -7.576 -13.950 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.198 -7.582 -11.346 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.411 -7.648 -14.223 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.634 -9.199 -14.624 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.492 -9.007 -13.076 1.00 0.00 H new ATOM 388 N ASN A 24 2.847 -8.452 -10.771 1.00 0.00 N ATOM 389 CA ASN A 24 3.933 -7.687 -10.156 1.00 0.00 C ATOM 390 C ASN A 24 3.770 -6.152 -10.312 1.00 0.00 C ATOM 391 O ASN A 24 4.712 -5.411 -10.019 1.00 0.00 O ATOM 392 CB ASN A 24 5.297 -8.261 -10.606 1.00 0.00 C ATOM 393 CG ASN A 24 6.411 -8.105 -9.581 1.00 0.00 C ATOM 394 OD1 ASN A 24 6.884 -9.067 -8.999 1.00 0.00 O ATOM 395 ND2 ASN A 24 6.854 -6.895 -9.316 1.00 0.00 N ATOM 0 H ASN A 24 2.291 -8.964 -10.086 1.00 0.00 H new ATOM 0 HA ASN A 24 3.886 -7.814 -9.074 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.175 -9.320 -10.834 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.598 -7.768 -11.530 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.592 -6.762 -8.625 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.459 -6.090 -9.802 1.00 0.00 H new ATOM 402 N ALA A 25 2.604 -5.641 -10.753 1.00 0.00 N ATOM 403 CA ALA A 25 2.339 -4.196 -10.701 1.00 0.00 C ATOM 404 C ALA A 25 2.302 -3.702 -9.235 1.00 0.00 C ATOM 405 O ALA A 25 2.215 -4.498 -8.295 1.00 0.00 O ATOM 406 CB ALA A 25 1.040 -3.879 -11.450 1.00 0.00 C ATOM 0 H ALA A 25 1.844 -6.199 -11.142 1.00 0.00 H new ATOM 0 HA ALA A 25 3.149 -3.661 -11.197 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.848 -2.807 -11.408 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.134 -4.191 -12.490 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.212 -4.414 -10.985 1.00 0.00 H new ATOM 412 N SER A 26 2.411 -2.391 -8.989 1.00 0.00 N ATOM 413 CA SER A 26 2.465 -1.839 -7.623 1.00 0.00 C ATOM 414 C SER A 26 2.141 -0.346 -7.589 1.00 0.00 C ATOM 415 O SER A 26 2.419 0.365 -8.554 1.00 0.00 O ATOM 416 CB SER A 26 3.860 -2.056 -7.029 1.00 0.00 C ATOM 417 OG SER A 26 4.036 -3.433 -6.771 1.00 0.00 O ATOM 0 H SER A 26 2.464 -1.684 -9.723 1.00 0.00 H new ATOM 0 HA SER A 26 1.712 -2.363 -7.035 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.624 -1.701 -7.721 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.972 -1.482 -6.109 1.00 0.00 H new ATOM 0 HG SER A 26 3.208 -3.914 -6.981 1.00 0.00 H new ATOM 423 N GLN A 27 1.567 0.121 -6.474 1.00 0.00 N ATOM 424 CA GLN A 27 1.238 1.528 -6.247 1.00 0.00 C ATOM 425 C GLN A 27 1.195 1.841 -4.743 1.00 0.00 C ATOM 426 O GLN A 27 0.787 1.008 -3.934 1.00 0.00 O ATOM 427 CB GLN A 27 -0.107 1.845 -6.938 1.00 0.00 C ATOM 428 CG GLN A 27 -0.539 3.320 -6.901 1.00 0.00 C ATOM 429 CD GLN A 27 0.536 4.279 -7.406 1.00 0.00 C ATOM 430 OE1 GLN A 27 1.459 4.632 -6.685 1.00 0.00 O ATOM 431 NE2 GLN A 27 0.464 4.723 -8.643 1.00 0.00 N ATOM 0 H GLN A 27 1.315 -0.482 -5.691 1.00 0.00 H new ATOM 0 HA GLN A 27 2.011 2.163 -6.679 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.044 1.529 -7.979 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.887 1.244 -6.469 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.438 3.443 -7.505 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.803 3.588 -5.878 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.305 4.430 -9.246 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.177 5.360 -8.999 1.00 0.00 H new ATOM 440 N PHE A 28 1.587 3.065 -4.377 1.00 0.00 N ATOM 441 CA PHE A 28 1.667 3.568 -2.999 1.00 0.00 C ATOM 442 C PHE A 28 0.317 4.033 -2.422 1.00 0.00 C ATOM 443 O PHE A 28 0.273 4.578 -1.314 1.00 0.00 O ATOM 444 CB PHE A 28 2.763 4.649 -2.917 1.00 0.00 C ATOM 445 CG PHE A 28 4.138 4.094 -2.575 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.746 3.125 -3.398 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.806 4.538 -1.416 1.00 0.00 C ATOM 448 CE1 PHE A 28 6.013 2.610 -3.068 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.077 4.029 -1.091 1.00 0.00 C ATOM 450 CZ PHE A 28 6.682 3.071 -1.921 1.00 0.00 C ATOM 0 H PHE A 28 1.870 3.765 -5.063 1.00 0.00 H new ATOM 0 HA PHE A 28 1.945 2.734 -2.355 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.818 5.172 -3.872 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.480 5.386 -2.165 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.238 2.777 -4.285 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.340 5.272 -0.775 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.472 1.860 -3.696 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.587 4.375 -0.204 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.662 2.688 -1.678 1.00 0.00 H new ATOM 460 N GLU A 29 -0.791 3.850 -3.155 1.00 0.00 N ATOM 461 CA GLU A 29 -2.134 4.053 -2.605 1.00 0.00 C ATOM 462 C GLU A 29 -2.505 2.912 -1.646 1.00 0.00 C ATOM 463 O GLU A 29 -1.986 1.802 -1.767 1.00 0.00 O ATOM 464 CB GLU A 29 -3.201 4.265 -3.697 1.00 0.00 C ATOM 465 CG GLU A 29 -3.829 5.671 -3.614 1.00 0.00 C ATOM 466 CD GLU A 29 -4.641 5.893 -2.326 1.00 0.00 C ATOM 467 OE1 GLU A 29 -4.013 6.134 -1.262 1.00 0.00 O ATOM 468 OE2 GLU A 29 -5.884 5.768 -2.388 1.00 0.00 O ATOM 0 H GLU A 29 -0.780 3.561 -4.133 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.112 4.980 -2.032 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.750 4.125 -4.679 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.981 3.511 -3.595 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.039 6.420 -3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.478 5.824 -4.477 1.00 0.00 H new ATOM 475 N ARG A 30 -3.421 3.173 -0.705 1.00 0.00 N ATOM 476 CA ARG A 30 -3.921 2.171 0.253 1.00 0.00 C ATOM 477 C ARG A 30 -5.459 2.172 0.274 1.00 0.00 C ATOM 478 O ARG A 30 -6.057 3.204 -0.044 1.00 0.00 O ATOM 479 CB ARG A 30 -3.367 2.424 1.672 1.00 0.00 C ATOM 480 CG ARG A 30 -1.830 2.411 1.822 1.00 0.00 C ATOM 481 CD ARG A 30 -1.230 3.718 2.372 1.00 0.00 C ATOM 482 NE ARG A 30 -1.003 4.726 1.321 1.00 0.00 N ATOM 483 CZ ARG A 30 -1.858 5.607 0.819 1.00 0.00 C ATOM 484 NH1 ARG A 30 -3.094 5.753 1.222 1.00 0.00 N ATOM 485 NH2 ARG A 30 -1.519 6.327 -0.210 1.00 0.00 N ATOM 0 H ARG A 30 -3.842 4.094 -0.584 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.571 1.192 -0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.735 3.391 2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.782 1.669 2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.549 1.591 2.483 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.385 2.203 0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.899 4.131 3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.285 3.498 2.869 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.062 4.749 0.927 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.459 5.166 1.972 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.693 6.454 0.786 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.596 6.214 -0.630 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.176 7.005 -0.597 1.00 0.00 H new ATOM 499 N PRO A 31 -6.123 1.062 0.654 1.00 0.00 N ATOM 500 CA PRO A 31 -7.575 0.998 0.802 1.00 0.00 C ATOM 501 C PRO A 31 -8.147 2.088 1.711 1.00 0.00 C ATOM 502 O PRO A 31 -7.475 2.602 2.606 1.00 0.00 O ATOM 503 CB PRO A 31 -7.893 -0.393 1.349 1.00 0.00 C ATOM 504 CG PRO A 31 -6.713 -1.223 0.866 1.00 0.00 C ATOM 505 CD PRO A 31 -5.548 -0.244 0.907 1.00 0.00 C ATOM 0 HA PRO A 31 -8.044 1.173 -0.166 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.969 -0.392 2.436 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.839 -0.773 0.964 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.537 -2.083 1.511 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.878 -1.608 -0.140 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.048 -0.271 1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.800 -0.494 0.155 1.00 0.00 H new ATOM 513 N SER A 32 -9.427 2.371 1.461 1.00 0.00 N ATOM 514 CA SER A 32 -10.309 3.461 1.936 1.00 0.00 C ATOM 515 C SER A 32 -10.900 4.080 0.671 1.00 0.00 C ATOM 516 O SER A 32 -10.342 5.032 0.117 1.00 0.00 O ATOM 517 CB SER A 32 -9.640 4.545 2.803 1.00 0.00 C ATOM 518 OG SER A 32 -9.098 3.971 3.968 1.00 0.00 O ATOM 0 H SER A 32 -9.949 1.760 0.833 1.00 0.00 H new ATOM 0 HA SER A 32 -11.049 3.032 2.611 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.854 5.042 2.234 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.370 5.308 3.071 1.00 0.00 H new ATOM 0 HG SER A 32 -8.231 3.565 3.760 1.00 0.00 H new ATOM 524 N GLY A 33 -11.973 3.454 0.176 1.00 0.00 N ATOM 525 CA GLY A 33 -12.575 3.722 -1.133 1.00 0.00 C ATOM 526 C GLY A 33 -12.123 2.702 -2.178 1.00 0.00 C ATOM 527 O GLY A 33 -11.236 1.860 -1.884 1.00 0.00 O ATOM 528 OXT GLY A 33 -12.656 2.750 -3.304 1.00 0.00 O ATOM 0 H GLY A 33 -12.462 2.723 0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.661 3.699 -1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -12.303 4.725 -1.461 1.00 0.00 H new TER 532 GLY A 33