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= 1.89 K(o=3,f=-5.3!) USER MOD Set 1.2: A 23 THR OG1 : rot -49:sc= 1.12 USER MOD Single : A 1 LYS N :NH3+ -104:sc= 0.876 (180deg=-2.66!) USER MOD Single : A 1 LYS NZ :NH3+ 169:sc= 2.3 (180deg=1.84) USER MOD Single : A 8 LYS NZ :NH3+ 154:sc= 2.34 (180deg=1.42) USER MOD Single : A 10 MET CE :methyl 173:sc= 0 (180deg=-0.0556) USER MOD Single : A 13 ASN : amide:sc= 0.011 K(o=0.011,f=-1.2) USER MOD Single : A 15 THR OG1 : rot 11:sc= 1.16 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot -15:sc= 0.938 USER MOD Single : A 21 HIS : no HD1:sc= -0.264 K(o=-0.26,f=-1.6) USER MOD Single : A 24 ASN : amide:sc= 0.285 K(o=0.29,f=-0.24) USER MOD Single : A 26 SER OG : rot 4:sc= 0.78 USER MOD Single : A 27 GLN : amide:sc= 0.682 K(o=0.68,f=-5.8!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.283 4.783 -6.584 1.00 0.00 N ATOM 2 CA LYS A 1 -8.519 3.492 -5.900 1.00 0.00 C ATOM 3 C LYS A 1 -8.167 2.364 -6.872 1.00 0.00 C ATOM 4 O LYS A 1 -7.946 2.656 -8.047 1.00 0.00 O ATOM 5 CB LYS A 1 -9.952 3.385 -5.339 1.00 0.00 C ATOM 6 CG LYS A 1 -10.043 3.618 -3.817 1.00 0.00 C ATOM 7 CD LYS A 1 -10.059 5.078 -3.316 1.00 0.00 C ATOM 8 CE LYS A 1 -8.713 5.818 -3.312 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.758 5.275 -2.322 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.401 5.207 -6.231 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.205 4.624 -7.609 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.077 5.427 -6.394 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.875 3.414 -5.024 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.586 4.111 -5.847 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.350 2.397 -5.570 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.948 3.129 -3.456 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.199 3.112 -3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.757 5.643 -3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.455 5.086 -2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.270 5.760 -4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.886 6.873 -3.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.816 5.682 -2.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.076 5.520 -1.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.710 4.241 -2.417 1.00 0.00 H new ATOM 25 N LEU A 2 -8.078 1.116 -6.398 1.00 0.00 N ATOM 26 CA LEU A 2 -7.580 -0.032 -7.165 1.00 0.00 C ATOM 27 C LEU A 2 -8.414 -1.311 -6.909 1.00 0.00 C ATOM 28 O LEU A 2 -8.960 -1.456 -5.815 1.00 0.00 O ATOM 29 CB LEU A 2 -6.075 -0.221 -6.869 1.00 0.00 C ATOM 30 CG LEU A 2 -5.665 -0.750 -5.476 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.147 -0.661 -5.339 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.228 0.024 -4.288 1.00 0.00 C ATOM 0 H LEU A 2 -8.357 0.870 -5.448 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.696 0.169 -8.230 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.672 -0.904 -7.616 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.583 0.740 -7.018 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.066 -1.763 -5.439 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.848 -1.032 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.676 -1.264 -6.115 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.832 0.377 -5.445 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.880 -0.430 -3.360 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.890 1.059 -4.335 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.317 -0.004 -4.319 1.00 0.00 H new ATOM 44 N PRO A 3 -8.544 -2.215 -7.905 1.00 0.00 N ATOM 45 CA PRO A 3 -9.445 -3.374 -7.848 1.00 0.00 C ATOM 46 C PRO A 3 -8.873 -4.584 -7.073 1.00 0.00 C ATOM 47 O PRO A 3 -7.678 -4.616 -6.760 1.00 0.00 O ATOM 48 CB PRO A 3 -9.676 -3.736 -9.325 1.00 0.00 C ATOM 49 CG PRO A 3 -8.364 -3.353 -9.998 1.00 0.00 C ATOM 50 CD PRO A 3 -7.970 -2.090 -9.239 1.00 0.00 C ATOM 0 HA PRO A 3 -10.356 -3.124 -7.304 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.895 -4.797 -9.448 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.518 -3.186 -9.746 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.613 -4.137 -9.902 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.493 -3.164 -11.064 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.886 -1.990 -9.187 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.348 -1.200 -9.743 1.00 0.00 H new ATOM 58 N PRO A 4 -9.692 -5.629 -6.818 1.00 0.00 N ATOM 59 CA PRO A 4 -9.207 -6.907 -6.294 1.00 0.00 C ATOM 60 C PRO A 4 -8.143 -7.504 -7.228 1.00 0.00 C ATOM 61 O PRO A 4 -8.238 -7.404 -8.451 1.00 0.00 O ATOM 62 CB PRO A 4 -10.440 -7.805 -6.136 1.00 0.00 C ATOM 63 CG PRO A 4 -11.463 -7.190 -7.089 1.00 0.00 C ATOM 64 CD PRO A 4 -11.132 -5.701 -7.035 1.00 0.00 C ATOM 0 HA PRO A 4 -8.712 -6.794 -5.330 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.218 -8.839 -6.400 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.803 -7.809 -5.108 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.365 -7.589 -8.099 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.485 -7.388 -6.766 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.414 -5.202 -7.962 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.675 -5.207 -6.229 1.00 0.00 H new ATOM 72 N GLY A 5 -7.103 -8.086 -6.625 1.00 0.00 N ATOM 73 CA GLY A 5 -5.876 -8.527 -7.302 1.00 0.00 C ATOM 74 C GLY A 5 -4.667 -7.710 -6.832 1.00 0.00 C ATOM 75 O GLY A 5 -3.531 -8.174 -6.901 1.00 0.00 O ATOM 0 H GLY A 5 -7.089 -8.270 -5.622 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.705 -9.585 -7.101 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.993 -8.422 -8.381 1.00 0.00 H new ATOM 79 N TRP A 6 -4.914 -6.495 -6.331 1.00 0.00 N ATOM 80 CA TRP A 6 -3.938 -5.659 -5.640 1.00 0.00 C ATOM 81 C TRP A 6 -3.970 -5.957 -4.133 1.00 0.00 C ATOM 82 O TRP A 6 -5.042 -5.983 -3.529 1.00 0.00 O ATOM 83 CB TRP A 6 -4.266 -4.196 -5.932 1.00 0.00 C ATOM 84 CG TRP A 6 -4.037 -3.764 -7.350 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.907 -3.901 -8.376 1.00 0.00 C ATOM 86 CD2 TRP A 6 -2.866 -3.102 -7.910 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.367 -3.349 -9.523 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.109 -2.832 -9.289 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.627 -2.691 -7.382 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.171 -2.182 -10.106 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.686 -2.033 -8.189 1.00 0.00 C ATOM 92 CH2 TRP A 6 -0.947 -1.776 -9.544 1.00 0.00 C ATOM 0 H TRP A 6 -5.832 -6.055 -6.400 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.929 -5.872 -5.993 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.311 -4.016 -5.678 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.665 -3.567 -5.275 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.877 -4.371 -8.310 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.839 -3.327 -10.427 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.398 -2.884 -6.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.385 -1.997 -11.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.254 -1.719 -7.760 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.212 -1.269 -10.152 1.00 0.00 H new ATOM 103 N GLU A 7 -2.803 -6.173 -3.519 1.00 0.00 N ATOM 104 CA GLU A 7 -2.672 -6.654 -2.138 1.00 0.00 C ATOM 105 C GLU A 7 -1.543 -5.919 -1.386 1.00 0.00 C ATOM 106 O GLU A 7 -0.477 -5.663 -1.949 1.00 0.00 O ATOM 107 CB GLU A 7 -2.492 -8.179 -2.225 1.00 0.00 C ATOM 108 CG GLU A 7 -2.468 -8.937 -0.889 1.00 0.00 C ATOM 109 CD GLU A 7 -1.068 -9.163 -0.307 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.104 -9.357 -1.083 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.963 -9.171 0.937 1.00 0.00 O ATOM 0 H GLU A 7 -1.905 -6.016 -3.976 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.559 -6.435 -1.543 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.299 -8.585 -2.835 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.560 -8.384 -2.752 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.064 -8.385 -0.163 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.950 -9.905 -1.027 1.00 0.00 H new ATOM 118 N LYS A 8 -1.802 -5.529 -0.127 1.00 0.00 N ATOM 119 CA LYS A 8 -0.960 -4.642 0.687 1.00 0.00 C ATOM 120 C LYS A 8 0.436 -5.204 0.999 1.00 0.00 C ATOM 121 O LYS A 8 0.591 -6.370 1.366 1.00 0.00 O ATOM 122 CB LYS A 8 -1.708 -4.214 1.973 1.00 0.00 C ATOM 123 CG LYS A 8 -1.590 -5.132 3.206 1.00 0.00 C ATOM 124 CD LYS A 8 -2.289 -6.498 3.073 1.00 0.00 C ATOM 125 CE LYS A 8 -1.594 -7.553 3.939 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.390 -8.075 3.254 1.00 0.00 N ATOM 0 H LYS A 8 -2.638 -5.836 0.370 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.771 -3.759 0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.351 -3.224 2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.766 -4.113 1.729 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.533 -5.301 3.414 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.006 -4.611 4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.333 -6.407 3.371 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.282 -6.815 2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.314 -7.118 4.898 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.283 -8.371 4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.289 -8.422 3.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.661 -8.855 2.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.049 -7.315 2.696 1.00 0.00 H new ATOM 140 N ARG A 9 1.443 -4.331 0.957 1.00 0.00 N ATOM 141 CA ARG A 9 2.862 -4.607 1.232 1.00 0.00 C ATOM 142 C ARG A 9 3.522 -3.415 1.938 1.00 0.00 C ATOM 143 O ARG A 9 3.020 -2.293 1.879 1.00 0.00 O ATOM 144 CB ARG A 9 3.593 -4.878 -0.097 1.00 0.00 C ATOM 145 CG ARG A 9 3.080 -6.056 -0.937 1.00 0.00 C ATOM 146 CD ARG A 9 3.212 -7.423 -0.256 1.00 0.00 C ATOM 147 NE ARG A 9 2.469 -8.451 -1.001 1.00 0.00 N ATOM 148 CZ ARG A 9 2.833 -9.135 -2.074 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.013 -9.016 -2.639 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.965 -9.956 -2.599 1.00 0.00 N ATOM 0 H ARG A 9 1.285 -3.352 0.716 1.00 0.00 H new ATOM 0 HA ARG A 9 2.928 -5.478 1.883 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.538 -3.976 -0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.647 -5.050 0.123 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.031 -5.884 -1.180 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.626 -6.079 -1.880 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.264 -7.703 -0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.835 -7.364 0.765 1.00 0.00 H new ATOM 0 HE ARG A 9 1.540 -8.668 -0.639 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.701 -8.371 -2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.241 -9.569 -3.466 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.039 -10.055 -2.182 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.212 -10.499 -3.426 1.00 0.00 H new ATOM 164 N MET A 10 4.676 -3.653 2.568 1.00 0.00 N ATOM 165 CA MET A 10 5.458 -2.633 3.275 1.00 0.00 C ATOM 166 C MET A 10 6.692 -2.236 2.460 1.00 0.00 C ATOM 167 O MET A 10 7.517 -3.077 2.106 1.00 0.00 O ATOM 168 CB MET A 10 5.861 -3.133 4.670 1.00 0.00 C ATOM 169 CG MET A 10 4.642 -3.266 5.591 1.00 0.00 C ATOM 170 SD MET A 10 5.005 -3.862 7.264 1.00 0.00 S ATOM 171 CE MET A 10 5.888 -2.435 7.952 1.00 0.00 C ATOM 0 H MET A 10 5.102 -4.579 2.602 1.00 0.00 H new ATOM 0 HA MET A 10 4.835 -1.747 3.398 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.359 -4.098 4.582 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.579 -2.443 5.112 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.155 -2.294 5.666 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.928 -3.946 5.127 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.069 -2.597 9.015 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.840 -2.313 7.436 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.286 -1.536 7.819 1.00 0.00 H new ATOM 181 N PHE A 11 6.805 -0.943 2.158 1.00 0.00 N ATOM 182 CA PHE A 11 7.979 -0.319 1.562 1.00 0.00 C ATOM 183 C PHE A 11 9.032 -0.111 2.661 1.00 0.00 C ATOM 184 O PHE A 11 8.803 0.645 3.610 1.00 0.00 O ATOM 185 CB PHE A 11 7.548 1.000 0.906 1.00 0.00 C ATOM 186 CG PHE A 11 8.594 1.635 0.015 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.936 1.020 -1.206 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.194 2.855 0.374 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.883 1.617 -2.057 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.134 3.457 -0.483 1.00 0.00 C ATOM 191 CZ PHE A 11 10.484 2.835 -1.694 1.00 0.00 C ATOM 0 H PHE A 11 6.050 -0.278 2.330 1.00 0.00 H new ATOM 0 HA PHE A 11 8.423 -0.947 0.790 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.649 0.820 0.316 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.279 1.709 1.689 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.470 0.088 -1.489 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.933 3.330 1.308 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.148 1.140 -2.989 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.587 4.398 -0.210 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.214 3.292 -2.345 1.00 0.00 H new ATOM 201 N ALA A 12 10.172 -0.805 2.540 1.00 0.00 N ATOM 202 CA ALA A 12 11.210 -0.921 3.570 1.00 0.00 C ATOM 203 C ALA A 12 11.728 0.406 4.156 1.00 0.00 C ATOM 204 O ALA A 12 12.120 0.439 5.320 1.00 0.00 O ATOM 205 CB ALA A 12 12.363 -1.751 2.992 1.00 0.00 C ATOM 0 H ALA A 12 10.404 -1.319 1.690 1.00 0.00 H new ATOM 0 HA ALA A 12 10.744 -1.410 4.425 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.149 -1.852 3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 12 11.997 -2.739 2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.764 -1.252 2.110 1.00 0.00 H new ATOM 211 N ASN A 13 11.691 1.504 3.391 1.00 0.00 N ATOM 212 CA ASN A 13 12.054 2.842 3.868 1.00 0.00 C ATOM 213 C ASN A 13 11.068 3.431 4.902 1.00 0.00 C ATOM 214 O ASN A 13 11.364 4.477 5.475 1.00 0.00 O ATOM 215 CB ASN A 13 12.201 3.780 2.661 1.00 0.00 C ATOM 216 CG ASN A 13 13.194 3.269 1.626 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.927 2.326 0.897 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.365 3.865 1.534 1.00 0.00 N ATOM 0 H ASN A 13 11.405 1.487 2.412 1.00 0.00 H new ATOM 0 HA ASN A 13 13.001 2.747 4.398 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.227 3.910 2.189 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.521 4.762 3.008 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.051 3.539 0.853 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.586 4.652 2.144 1.00 0.00 H new ATOM 225 N GLY A 14 9.916 2.787 5.139 1.00 0.00 N ATOM 226 CA GLY A 14 8.914 3.193 6.127 1.00 0.00 C ATOM 227 C GLY A 14 7.633 3.706 5.472 1.00 0.00 C ATOM 228 O GLY A 14 7.284 4.879 5.609 1.00 0.00 O ATOM 0 H GLY A 14 9.651 1.943 4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.677 2.346 6.771 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.331 3.972 6.766 1.00 0.00 H new ATOM 232 N THR A 15 6.938 2.858 4.707 1.00 0.00 N ATOM 233 CA THR A 15 5.664 3.194 4.043 1.00 0.00 C ATOM 234 C THR A 15 4.899 1.906 3.692 1.00 0.00 C ATOM 235 O THR A 15 5.450 0.812 3.787 1.00 0.00 O ATOM 236 CB THR A 15 5.981 4.108 2.832 1.00 0.00 C ATOM 237 OG1 THR A 15 6.154 5.413 3.333 1.00 0.00 O ATOM 238 CG2 THR A 15 4.946 4.229 1.712 1.00 0.00 C ATOM 0 H THR A 15 7.246 1.902 4.526 1.00 0.00 H new ATOM 0 HA THR A 15 4.995 3.751 4.699 1.00 0.00 H new ATOM 0 HB THR A 15 6.847 3.633 2.370 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.209 5.383 4.311 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.320 4.904 0.942 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.765 3.246 1.276 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.014 4.623 2.118 1.00 0.00 H new ATOM 246 N VAL A 16 3.631 2.017 3.282 1.00 0.00 N ATOM 247 CA VAL A 16 2.832 0.907 2.737 1.00 0.00 C ATOM 248 C VAL A 16 2.468 1.193 1.281 1.00 0.00 C ATOM 249 O VAL A 16 2.296 2.348 0.876 1.00 0.00 O ATOM 250 CB VAL A 16 1.600 0.622 3.632 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.420 -0.089 2.947 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.041 -0.278 4.793 1.00 0.00 C ATOM 0 H VAL A 16 3.118 2.898 3.319 1.00 0.00 H new ATOM 0 HA VAL A 16 3.425 -0.008 2.743 1.00 0.00 H new ATOM 0 HB VAL A 16 1.241 1.606 3.934 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.384 -0.236 3.668 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.058 0.521 2.119 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.749 -1.057 2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.186 -0.490 5.435 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.438 -1.213 4.398 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.813 0.228 5.373 1.00 0.00 H new ATOM 262 N TYR A 17 2.349 0.118 0.503 1.00 0.00 N ATOM 263 CA TYR A 17 1.899 0.146 -0.882 1.00 0.00 C ATOM 264 C TYR A 17 1.041 -1.091 -1.188 1.00 0.00 C ATOM 265 O TYR A 17 0.867 -1.959 -0.334 1.00 0.00 O ATOM 266 CB TYR A 17 3.153 0.240 -1.772 1.00 0.00 C ATOM 267 CG TYR A 17 3.986 -1.023 -1.907 1.00 0.00 C ATOM 268 CD1 TYR A 17 4.937 -1.345 -0.921 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.849 -1.848 -3.041 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.773 -2.467 -1.079 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.674 -2.975 -3.201 1.00 0.00 C ATOM 272 CZ TYR A 17 5.649 -3.279 -2.227 1.00 0.00 C ATOM 273 OH TYR A 17 6.444 -4.371 -2.376 1.00 0.00 O ATOM 0 H TYR A 17 2.570 -0.822 0.831 1.00 0.00 H new ATOM 0 HA TYR A 17 1.262 1.008 -1.078 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.841 0.551 -2.769 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.793 1.030 -1.378 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.026 -0.729 -0.039 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.107 -1.614 -3.790 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.507 -2.706 -0.324 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.562 -3.608 -4.069 1.00 0.00 H new ATOM 0 HH TYR A 17 6.229 -4.820 -3.220 1.00 0.00 H new ATOM 283 N TYR A 18 0.545 -1.204 -2.420 1.00 0.00 N ATOM 284 CA TYR A 18 -0.151 -2.378 -2.941 1.00 0.00 C ATOM 285 C TYR A 18 0.589 -2.987 -4.133 1.00 0.00 C ATOM 286 O TYR A 18 1.018 -2.284 -5.050 1.00 0.00 O ATOM 287 CB TYR A 18 -1.587 -1.998 -3.317 1.00 0.00 C ATOM 288 CG TYR A 18 -2.513 -1.978 -2.120 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.328 -1.020 -1.112 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.508 -2.961 -1.970 1.00 0.00 C ATOM 291 CE1 TYR A 18 -3.018 -1.138 0.099 1.00 0.00 C ATOM 292 CE2 TYR A 18 -4.255 -3.040 -0.783 1.00 0.00 C ATOM 293 CZ TYR A 18 -3.983 -2.150 0.280 1.00 0.00 C ATOM 294 OH TYR A 18 -4.704 -2.214 1.431 1.00 0.00 O ATOM 0 H TYR A 18 0.620 -0.453 -3.106 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.178 -3.140 -2.162 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.588 -1.016 -3.789 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.966 -2.706 -4.054 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.653 -0.192 -1.271 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.699 -3.659 -2.772 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.810 -0.448 0.903 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.036 -3.780 -0.683 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.283 -1.649 2.112 1.00 0.00 H new ATOM 304 N PHE A 19 0.682 -4.318 -4.126 1.00 0.00 N ATOM 305 CA PHE A 19 1.292 -5.161 -5.150 1.00 0.00 C ATOM 306 C PHE A 19 0.193 -5.937 -5.878 1.00 0.00 C ATOM 307 O PHE A 19 -0.640 -6.588 -5.245 1.00 0.00 O ATOM 308 CB PHE A 19 2.288 -6.104 -4.460 1.00 0.00 C ATOM 309 CG PHE A 19 2.845 -7.244 -5.299 1.00 0.00 C ATOM 310 CD1 PHE A 19 2.144 -8.464 -5.402 1.00 0.00 C ATOM 311 CD2 PHE A 19 4.103 -7.120 -5.919 1.00 0.00 C ATOM 312 CE1 PHE A 19 2.706 -9.547 -6.102 1.00 0.00 C ATOM 313 CE2 PHE A 19 4.646 -8.190 -6.652 1.00 0.00 C ATOM 314 CZ PHE A 19 3.947 -9.405 -6.742 1.00 0.00 C ATOM 0 H PHE A 19 0.308 -4.869 -3.354 1.00 0.00 H new ATOM 0 HA PHE A 19 1.826 -4.565 -5.890 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.125 -5.508 -4.098 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.800 -6.533 -3.585 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.172 -8.567 -4.942 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.655 -6.196 -5.831 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.181 -10.490 -6.147 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.600 -8.078 -7.146 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.364 -10.229 -7.303 1.00 0.00 H new ATOM 324 N ASN A 20 0.177 -5.863 -7.208 1.00 0.00 N ATOM 325 CA ASN A 20 -0.762 -6.609 -8.033 1.00 0.00 C ATOM 326 C ASN A 20 -0.298 -8.063 -8.198 1.00 0.00 C ATOM 327 O ASN A 20 0.555 -8.362 -9.035 1.00 0.00 O ATOM 328 CB ASN A 20 -0.933 -5.912 -9.382 1.00 0.00 C ATOM 329 CG ASN A 20 -2.026 -6.605 -10.173 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.759 -7.557 -10.891 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.271 -6.199 -10.037 1.00 0.00 N ATOM 0 H ASN A 20 0.820 -5.280 -7.743 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.734 -6.634 -7.540 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.187 -4.863 -9.232 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.004 -5.936 -9.938 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.021 -6.680 -10.533 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.485 -5.403 -9.436 1.00 0.00 H new ATOM 338 N HIS A 21 -0.881 -8.985 -7.433 1.00 0.00 N ATOM 339 CA HIS A 21 -0.501 -10.398 -7.467 1.00 0.00 C ATOM 340 C HIS A 21 -1.004 -11.164 -8.704 1.00 0.00 C ATOM 341 O HIS A 21 -0.809 -12.374 -8.780 1.00 0.00 O ATOM 342 CB HIS A 21 -0.872 -11.060 -6.131 1.00 0.00 C ATOM 343 CG HIS A 21 -2.347 -11.095 -5.818 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.960 -10.420 -4.788 1.00 0.00 N ATOM 345 CD2 HIS A 21 -3.307 -11.828 -6.464 1.00 0.00 C ATOM 346 CE1 HIS A 21 -4.266 -10.736 -4.817 1.00 0.00 C ATOM 347 NE2 HIS A 21 -4.525 -11.584 -5.823 1.00 0.00 N ATOM 0 H HIS A 21 -1.629 -8.775 -6.773 1.00 0.00 H new ATOM 0 HA HIS A 21 0.582 -10.446 -7.584 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.493 -12.082 -6.133 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.359 -10.532 -5.327 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.151 -12.476 -7.314 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.005 -10.359 -4.125 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.434 -11.975 -6.072 1.00 0.00 H new ATOM 355 N ILE A 22 -1.616 -10.479 -9.683 1.00 0.00 N ATOM 356 CA ILE A 22 -1.966 -11.049 -10.993 1.00 0.00 C ATOM 357 C ILE A 22 -0.857 -10.752 -12.030 1.00 0.00 C ATOM 358 O ILE A 22 -0.749 -11.458 -13.031 1.00 0.00 O ATOM 359 CB ILE A 22 -3.371 -10.539 -11.426 1.00 0.00 C ATOM 360 CG1 ILE A 22 -4.430 -10.867 -10.338 1.00 0.00 C ATOM 361 CG2 ILE A 22 -3.798 -11.132 -12.782 1.00 0.00 C ATOM 362 CD1 ILE A 22 -5.839 -10.326 -10.619 1.00 0.00 C ATOM 0 H ILE A 22 -1.885 -9.500 -9.585 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.028 -12.135 -10.924 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.305 -9.457 -11.541 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.489 -11.949 -10.225 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.086 -10.465 -9.385 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.784 -10.753 -13.051 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.078 -10.845 -13.548 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.835 -12.219 -12.708 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.506 -10.606 -9.804 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.802 -9.240 -10.700 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.211 -10.747 -11.553 1.00 0.00 H new ATOM 374 N THR A 23 -0.006 -9.740 -11.790 1.00 0.00 N ATOM 375 CA THR A 23 0.956 -9.220 -12.785 1.00 0.00 C ATOM 376 C THR A 23 2.357 -8.907 -12.250 1.00 0.00 C ATOM 377 O THR A 23 3.289 -8.844 -13.050 1.00 0.00 O ATOM 378 CB THR A 23 0.437 -7.916 -13.414 1.00 0.00 C ATOM 379 OG1 THR A 23 0.254 -6.953 -12.399 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.880 -8.078 -14.177 1.00 0.00 C ATOM 0 H THR A 23 0.036 -9.254 -10.894 1.00 0.00 H new ATOM 0 HA THR A 23 1.042 -10.038 -13.501 1.00 0.00 H new ATOM 0 HB THR A 23 1.188 -7.604 -14.139 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.251 -7.350 -11.659 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.181 -7.116 -14.591 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.746 -8.796 -14.986 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.652 -8.438 -13.497 1.00 0.00 H new ATOM 388 N ASN A 24 2.520 -8.736 -10.931 1.00 0.00 N ATOM 389 CA ASN A 24 3.704 -8.232 -10.220 1.00 0.00 C ATOM 390 C ASN A 24 3.834 -6.694 -10.265 1.00 0.00 C ATOM 391 O ASN A 24 4.848 -6.170 -9.801 1.00 0.00 O ATOM 392 CB ASN A 24 5.015 -8.943 -10.625 1.00 0.00 C ATOM 393 CG ASN A 24 4.919 -10.459 -10.642 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.115 -11.126 -9.639 1.00 0.00 O ATOM 395 ND2 ASN A 24 4.619 -11.034 -11.790 1.00 0.00 N ATOM 0 H ASN A 24 1.768 -8.965 -10.281 1.00 0.00 H new ATOM 0 HA ASN A 24 3.533 -8.492 -9.176 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.312 -8.597 -11.615 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.804 -8.647 -9.934 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.548 -12.050 -11.848 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.458 -10.463 -12.620 1.00 0.00 H new ATOM 402 N ALA A 25 2.842 -5.952 -10.792 1.00 0.00 N ATOM 403 CA ALA A 25 2.851 -4.486 -10.715 1.00 0.00 C ATOM 404 C ALA A 25 2.776 -3.988 -9.255 1.00 0.00 C ATOM 405 O ALA A 25 2.489 -4.753 -8.328 1.00 0.00 O ATOM 406 CB ALA A 25 1.710 -3.925 -11.574 1.00 0.00 C ATOM 0 H ALA A 25 2.031 -6.344 -11.272 1.00 0.00 H new ATOM 0 HA ALA A 25 3.798 -4.118 -11.110 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.714 -2.836 -11.519 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.847 -4.236 -12.610 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.757 -4.303 -11.205 1.00 0.00 H new ATOM 412 N SER A 26 3.048 -2.702 -9.002 1.00 0.00 N ATOM 413 CA SER A 26 2.996 -2.135 -7.645 1.00 0.00 C ATOM 414 C SER A 26 2.787 -0.622 -7.656 1.00 0.00 C ATOM 415 O SER A 26 3.317 0.066 -8.527 1.00 0.00 O ATOM 416 CB SER A 26 4.284 -2.473 -6.889 1.00 0.00 C ATOM 417 OG SER A 26 4.274 -3.852 -6.583 1.00 0.00 O ATOM 0 H SER A 26 3.308 -2.029 -9.723 1.00 0.00 H new ATOM 0 HA SER A 26 2.139 -2.581 -7.140 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.155 -2.226 -7.495 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.353 -1.883 -5.975 1.00 0.00 H new ATOM 0 HG SER A 26 3.478 -4.268 -6.974 1.00 0.00 H new ATOM 423 N GLN A 27 2.016 -0.111 -6.687 1.00 0.00 N ATOM 424 CA GLN A 27 1.737 1.318 -6.528 1.00 0.00 C ATOM 425 C GLN A 27 1.389 1.654 -5.067 1.00 0.00 C ATOM 426 O GLN A 27 0.865 0.818 -4.334 1.00 0.00 O ATOM 427 CB GLN A 27 0.597 1.705 -7.497 1.00 0.00 C ATOM 428 CG GLN A 27 0.286 3.210 -7.578 1.00 0.00 C ATOM 429 CD GLN A 27 1.526 4.062 -7.833 1.00 0.00 C ATOM 430 OE1 GLN A 27 2.227 4.451 -6.910 1.00 0.00 O ATOM 431 NE2 GLN A 27 1.850 4.362 -9.074 1.00 0.00 N ATOM 0 H GLN A 27 1.562 -0.691 -5.981 1.00 0.00 H new ATOM 0 HA GLN A 27 2.625 1.900 -6.773 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.854 1.350 -8.495 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.309 1.179 -7.195 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.437 3.384 -8.375 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.182 3.529 -6.647 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.267 4.039 -9.846 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.684 4.918 -9.263 1.00 0.00 H new ATOM 440 N PHE A 28 1.662 2.894 -4.648 1.00 0.00 N ATOM 441 CA PHE A 28 1.457 3.375 -3.276 1.00 0.00 C ATOM 442 C PHE A 28 -0.006 3.675 -2.908 1.00 0.00 C ATOM 443 O PHE A 28 -0.294 3.883 -1.728 1.00 0.00 O ATOM 444 CB PHE A 28 2.338 4.611 -3.059 1.00 0.00 C ATOM 445 CG PHE A 28 3.823 4.305 -3.129 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.427 3.575 -2.089 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.593 4.716 -4.233 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.797 3.266 -2.142 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.965 4.407 -4.287 1.00 0.00 C ATOM 450 CZ PHE A 28 6.568 3.686 -3.241 1.00 0.00 C ATOM 0 H PHE A 28 2.041 3.609 -5.268 1.00 0.00 H new ATOM 0 HA PHE A 28 1.743 2.562 -2.608 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.092 5.361 -3.811 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.109 5.047 -2.087 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.835 3.251 -1.246 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.131 5.268 -5.038 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.257 2.707 -1.340 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.556 4.724 -5.133 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.622 3.455 -3.281 1.00 0.00 H new ATOM 460 N GLU A 29 -0.921 3.693 -3.885 1.00 0.00 N ATOM 461 CA GLU A 29 -2.362 3.885 -3.680 1.00 0.00 C ATOM 462 C GLU A 29 -3.005 2.691 -2.950 1.00 0.00 C ATOM 463 O GLU A 29 -2.494 1.571 -2.987 1.00 0.00 O ATOM 464 CB GLU A 29 -3.049 4.149 -5.037 1.00 0.00 C ATOM 465 CG GLU A 29 -3.841 5.466 -5.070 1.00 0.00 C ATOM 466 CD GLU A 29 -5.176 5.374 -4.325 1.00 0.00 C ATOM 467 OE1 GLU A 29 -5.180 5.383 -3.071 1.00 0.00 O ATOM 468 OE2 GLU A 29 -6.229 5.274 -4.996 1.00 0.00 O ATOM 0 H GLU A 29 -0.673 3.571 -4.867 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.503 4.753 -3.036 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.293 4.168 -5.822 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.722 3.322 -5.263 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.237 6.259 -4.628 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.027 5.747 -6.107 1.00 0.00 H new ATOM 475 N ARG A 30 -4.137 2.944 -2.282 1.00 0.00 N ATOM 476 CA ARG A 30 -4.804 2.024 -1.353 1.00 0.00 C ATOM 477 C ARG A 30 -6.306 1.867 -1.654 1.00 0.00 C ATOM 478 O ARG A 30 -6.890 2.751 -2.282 1.00 0.00 O ATOM 479 CB ARG A 30 -4.662 2.540 0.094 1.00 0.00 C ATOM 480 CG ARG A 30 -3.356 3.240 0.502 1.00 0.00 C ATOM 481 CD ARG A 30 -2.143 2.308 0.486 1.00 0.00 C ATOM 482 NE ARG A 30 -0.911 3.017 0.844 1.00 0.00 N ATOM 483 CZ ARG A 30 -0.533 3.398 2.056 1.00 0.00 C ATOM 484 NH1 ARG A 30 -1.226 3.153 3.145 1.00 0.00 N ATOM 485 NH2 ARG A 30 0.601 4.032 2.201 1.00 0.00 N ATOM 0 H ARG A 30 -4.633 3.830 -2.378 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.320 1.055 -1.476 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.481 3.235 0.279 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.806 1.692 0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.173 4.076 -0.173 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.472 3.658 1.502 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.306 1.486 1.183 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.035 1.868 -0.505 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.276 3.241 0.078 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.107 2.643 3.085 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.882 3.472 4.051 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.183 4.228 1.387 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.903 4.331 3.128 1.00 0.00 H new ATOM 499 N PRO A 31 -6.983 0.797 -1.191 1.00 0.00 N ATOM 500 CA PRO A 31 -8.440 0.686 -1.236 1.00 0.00 C ATOM 501 C PRO A 31 -9.050 1.734 -0.303 1.00 0.00 C ATOM 502 O PRO A 31 -9.732 2.672 -0.708 1.00 0.00 O ATOM 503 CB PRO A 31 -8.779 -0.772 -0.863 1.00 0.00 C ATOM 504 CG PRO A 31 -7.444 -1.509 -0.985 1.00 0.00 C ATOM 505 CD PRO A 31 -6.413 -0.428 -0.679 1.00 0.00 C ATOM 0 HA PRO A 31 -8.862 0.891 -2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.182 -0.842 0.147 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.528 -1.191 -1.534 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.377 -2.338 -0.281 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.305 -1.926 -1.983 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.224 -0.356 0.392 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.458 -0.648 -1.157 1.00 0.00 H new ATOM 513 N SER A 32 -8.671 1.562 0.952 1.00 0.00 N ATOM 514 CA SER A 32 -8.967 2.389 2.128 1.00 0.00 C ATOM 515 C SER A 32 -7.799 2.528 3.121 1.00 0.00 C ATOM 516 O SER A 32 -7.840 3.427 3.958 1.00 0.00 O ATOM 517 CB SER A 32 -10.189 1.819 2.856 1.00 0.00 C ATOM 518 OG SER A 32 -9.938 0.485 3.263 1.00 0.00 O ATOM 0 H SER A 32 -8.091 0.763 1.206 1.00 0.00 H new ATOM 0 HA SER A 32 -9.161 3.393 1.749 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.423 2.434 3.725 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.059 1.849 2.200 1.00 0.00 H new ATOM 0 HG SER A 32 -10.725 0.132 3.728 1.00 0.00 H new ATOM 524 N GLY A 33 -6.757 1.686 3.020 1.00 0.00 N ATOM 525 CA GLY A 33 -5.576 1.681 3.890 1.00 0.00 C ATOM 526 C GLY A 33 -4.403 0.938 3.262 1.00 0.00 C ATOM 527 O GLY A 33 -3.281 1.479 3.350 1.00 0.00 O ATOM 528 OXT GLY A 33 -4.649 -0.125 2.646 1.00 0.00 O ATOM 0 H GLY A 33 -6.716 0.963 2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -5.281 2.708 4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.830 1.216 4.843 1.00 0.00 H new TER 532 GLY A 33