USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 hydrogens (6 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 18 ASN : amide:sc= 0.992 K(o=3.8,f=-7.5!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 151:sc= 2.23 (180deg=0.639) USER MOD Set 1.3: A 35 SER OG : rot 180:sc= 0.605 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.708 K(o=1.4,f=-1.2) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.73 K(o=1.4,f=-1.2!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 169:sc= 2.05 (180deg=1.79) USER MOD Single : A 8 SER OG : rot -153:sc= 1.98 USER MOD Single : A 10 THR OG1 : rot 157:sc= 1.21 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.477 K(o=0.48,f=-7.1!) USER MOD Single : A 19 ASN : amide:sc= -0.399! X(o=-0.4!,f=-0.069) USER MOD Single : A 24 GLN : amide:sc= -0.314 X(o=-0.31,f=-0.033) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= 3 (180deg=2.58) USER MOD Single : A 33 HIS : no HD1:sc= -0.102 K(o=-0.1,f=-0.62) USER MOD Single : A 37 ASN : amide:sc= 0.446 K(o=0.45,f=-7.6!) USER MOD Single : A 38 TYR OH : rot -31:sc= 1.23 USER MOD Single : A 43 HIS : no HD1:sc= -0.206 X(o=-0.21,f=-0.23) USER MOD Single : A 44 LYS NZ :NH3+ 171:sc= 2.55 (180deg=2.19) USER MOD Single : A 48 TYR OH : rot -133:sc= 1.16 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.102 1.414 7.787 1.00 1.00 N HETATM 2 CA PCA A 1 1.370 2.148 6.773 1.00 1.00 C HETATM 3 CB PCA A 1 1.500 3.625 7.193 1.00 1.00 C HETATM 4 CG PCA A 1 2.778 3.632 8.040 1.00 1.00 C HETATM 5 CD PCA A 1 2.917 2.192 8.486 1.00 1.00 C HETATM 6 OE PCA A 1 3.670 1.817 9.379 1.00 1.00 O HETATM 7 C PCA A 1 1.990 1.857 5.404 1.00 1.00 C HETATM 8 O PCA A 1 2.750 2.663 4.868 1.00 1.00 O HETATM 0 H2 PCA A 1 1.688 1.606 8.721 1.00 1.00 H new HETATM 0 HA PCA A 1 0.319 1.871 6.691 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.585 4.284 6.329 1.00 1.00 H new HETATM 0 HB3 PCA A 1 0.635 3.959 7.765 1.00 1.00 H new HETATM 0 HG2 PCA A 1 3.642 3.957 7.460 1.00 1.00 H new HETATM 0 HG3 PCA A 1 2.692 4.309 8.890 1.00 1.00 H new ATOM 15 N LYS A 2 1.671 0.690 4.837 1.00 1.00 N ATOM 16 CA LYS A 2 2.193 0.262 3.545 1.00 1.00 C ATOM 17 C LYS A 2 1.489 1.028 2.416 1.00 1.00 C ATOM 18 O LYS A 2 0.714 0.461 1.642 1.00 1.00 O ATOM 19 CB LYS A 2 2.022 -1.255 3.409 1.00 1.00 C ATOM 20 CG LYS A 2 2.786 -1.797 2.189 1.00 1.00 C ATOM 21 CD LYS A 2 2.209 -3.123 1.672 1.00 1.00 C ATOM 22 CE LYS A 2 0.758 -3.023 1.169 1.00 1.00 C ATOM 23 NZ LYS A 2 0.549 -1.919 0.215 1.00 1.00 N ATOM 0 H LYS A 2 1.039 0.015 5.268 1.00 1.00 H new ATOM 0 HA LYS A 2 3.257 0.488 3.474 1.00 1.00 H new ATOM 0 HB2 LYS A 2 2.382 -1.746 4.313 1.00 1.00 H new ATOM 0 HB3 LYS A 2 0.963 -1.497 3.314 1.00 1.00 H new ATOM 0 HG2 LYS A 2 2.758 -1.057 1.389 1.00 1.00 H new ATOM 0 HG3 LYS A 2 3.833 -1.940 2.455 1.00 1.00 H new ATOM 0 HD2 LYS A 2 2.839 -3.489 0.861 1.00 1.00 H new ATOM 0 HD3 LYS A 2 2.255 -3.863 2.471 1.00 1.00 H new ATOM 0 HE2 LYS A 2 0.480 -3.963 0.693 1.00 1.00 H new ATOM 0 HE3 LYS A 2 0.093 -2.888 2.022 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 -0.388 -2.015 -0.227 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 0.603 -1.010 0.718 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 1.284 -1.952 -0.520 1.00 1.00 H new ATOM 37 N LEU A 3 1.785 2.319 2.326 1.00 1.00 N ATOM 38 CA LEU A 3 1.299 3.224 1.298 1.00 1.00 C ATOM 39 C LEU A 3 1.940 2.893 -0.055 1.00 1.00 C ATOM 40 O LEU A 3 2.897 2.121 -0.128 1.00 1.00 O ATOM 41 CB LEU A 3 1.669 4.664 1.676 1.00 1.00 C ATOM 42 CG LEU A 3 1.086 5.179 3.006 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.102 6.105 3.692 1.00 1.00 C ATOM 44 CD2 LEU A 3 -0.228 5.934 2.792 1.00 1.00 C ATOM 0 H LEU A 3 2.397 2.781 2.998 1.00 1.00 H new ATOM 0 HA LEU A 3 0.217 3.115 1.220 1.00 1.00 H new ATOM 0 HB2 LEU A 3 2.755 4.739 1.724 1.00 1.00 H new ATOM 0 HB3 LEU A 3 1.339 5.326 0.876 1.00 1.00 H new ATOM 0 HG LEU A 3 0.880 4.315 3.637 1.00 1.00 H new ATOM 0 HD11 LEU A 3 1.687 6.468 4.632 1.00 1.00 H new ATOM 0 HD12 LEU A 3 3.021 5.554 3.890 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.320 6.952 3.041 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -0.608 6.282 3.752 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -0.054 6.790 2.139 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.959 5.269 2.332 1.00 1.00 H new ATOM 56 N CYS A 4 1.423 3.506 -1.122 1.00 1.00 N ATOM 57 CA CYS A 4 2.015 3.526 -2.456 1.00 1.00 C ATOM 58 C CYS A 4 1.972 4.987 -2.881 1.00 1.00 C ATOM 59 O CYS A 4 1.064 5.703 -2.452 1.00 1.00 O ATOM 60 CB CYS A 4 1.243 2.666 -3.464 1.00 1.00 C ATOM 61 SG CYS A 4 1.324 0.882 -3.225 1.00 1.00 S ATOM 0 H CYS A 4 0.545 4.022 -1.075 1.00 1.00 H new ATOM 0 HA CYS A 4 3.023 3.112 -2.432 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.196 2.967 -3.438 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.615 2.894 -4.463 1.00 1.00 H new ATOM 66 N GLU A 5 2.955 5.438 -3.670 1.00 1.00 N ATOM 67 CA GLU A 5 3.131 6.851 -3.968 1.00 1.00 C ATOM 68 C GLU A 5 2.859 7.202 -5.430 1.00 1.00 C ATOM 69 O GLU A 5 3.101 6.403 -6.332 1.00 1.00 O ATOM 70 CB GLU A 5 4.508 7.345 -3.504 1.00 1.00 C ATOM 71 CG GLU A 5 5.697 6.531 -4.032 1.00 1.00 C ATOM 72 CD GLU A 5 7.021 7.200 -3.665 1.00 1.00 C ATOM 73 OE1 GLU A 5 7.380 7.247 -2.490 1.00 1.00 O ATOM 74 OE2 GLU A 5 7.728 7.733 -4.697 1.00 1.00 O ATOM 0 H GLU A 5 3.644 4.831 -4.114 1.00 1.00 H new ATOM 0 HA GLU A 5 2.371 7.384 -3.397 1.00 1.00 H new ATOM 0 HB2 GLU A 5 4.630 8.383 -3.815 1.00 1.00 H new ATOM 0 HB3 GLU A 5 4.534 7.334 -2.414 1.00 1.00 H new ATOM 0 HG2 GLU A 5 5.666 5.524 -3.617 1.00 1.00 H new ATOM 0 HG3 GLU A 5 5.623 6.432 -5.115 1.00 1.00 H new ATOM 82 N ARG A 6 2.379 8.430 -5.637 1.00 1.00 N ATOM 83 CA ARG A 6 2.184 9.089 -6.914 1.00 1.00 C ATOM 84 C ARG A 6 3.051 10.355 -6.883 1.00 1.00 C ATOM 85 O ARG A 6 2.822 11.213 -6.028 1.00 1.00 O ATOM 86 CB ARG A 6 0.695 9.449 -7.065 1.00 1.00 C ATOM 87 CG ARG A 6 0.292 10.054 -8.412 1.00 1.00 C ATOM 88 CD ARG A 6 0.529 9.159 -9.643 1.00 1.00 C ATOM 89 NE ARG A 6 1.798 9.457 -10.331 1.00 1.00 N ATOM 90 CZ ARG A 6 2.106 10.642 -10.887 1.00 1.00 C ATOM 91 NH1 ARG A 6 1.188 11.601 -10.969 1.00 1.00 N ATOM 92 NH2 ARG A 6 3.331 10.898 -11.354 1.00 1.00 N ATOM 0 H ARG A 6 2.099 9.025 -4.857 1.00 1.00 H new ATOM 0 HA ARG A 6 2.465 8.456 -7.755 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.104 8.548 -6.901 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.429 10.153 -6.277 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -0.766 10.312 -8.372 1.00 1.00 H new ATOM 0 HG3 ARG A 6 0.842 10.985 -8.551 1.00 1.00 H new ATOM 0 HD2 ARG A 6 0.526 8.114 -9.333 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -0.297 9.286 -10.343 1.00 1.00 H new ATOM 0 HE ARG A 6 2.492 8.712 -10.390 1.00 1.00 H new ATOM 0 HH11 ARG A 6 0.247 11.439 -10.610 1.00 1.00 H new ATOM 0 HH12 ARG A 6 1.425 12.499 -11.391 1.00 1.00 H new ATOM 0 HH21 ARG A 6 4.059 10.186 -11.293 1.00 1.00 H new ATOM 0 HH22 ARG A 6 3.538 11.805 -11.771 1.00 1.00 H new ATOM 106 N PRO A 7 4.069 10.464 -7.750 1.00 1.00 N ATOM 107 CA PRO A 7 4.810 11.701 -7.958 1.00 1.00 C ATOM 108 C PRO A 7 3.914 12.798 -8.552 1.00 1.00 C ATOM 109 O PRO A 7 2.704 12.620 -8.680 1.00 1.00 O ATOM 110 CB PRO A 7 5.965 11.334 -8.899 1.00 1.00 C ATOM 111 CG PRO A 7 6.160 9.837 -8.656 1.00 1.00 C ATOM 112 CD PRO A 7 4.737 9.348 -8.394 1.00 1.00 C ATOM 0 HA PRO A 7 5.182 12.111 -7.019 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.717 11.543 -9.940 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.867 11.899 -8.667 1.00 1.00 H new ATOM 0 HG2 PRO A 7 6.605 9.342 -9.519 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.816 9.647 -7.806 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.237 9.072 -9.322 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.734 8.465 -7.755 1.00 1.00 H new ATOM 120 N SER A 8 4.514 13.914 -8.973 1.00 1.00 N ATOM 121 CA SER A 8 3.807 15.054 -9.535 1.00 1.00 C ATOM 122 C SER A 8 2.828 14.664 -10.658 1.00 1.00 C ATOM 123 O SER A 8 2.993 13.636 -11.325 1.00 1.00 O ATOM 124 CB SER A 8 4.846 16.068 -10.014 1.00 1.00 C ATOM 125 OG SER A 8 5.879 16.225 -9.052 1.00 1.00 O ATOM 0 H SER A 8 5.524 14.047 -8.929 1.00 1.00 H new ATOM 0 HA SER A 8 3.181 15.496 -8.760 1.00 1.00 H new ATOM 0 HB2 SER A 8 5.272 15.738 -10.961 1.00 1.00 H new ATOM 0 HB3 SER A 8 4.365 17.029 -10.198 1.00 1.00 H new ATOM 0 HG SER A 8 6.267 17.121 -9.132 1.00 1.00 H new ATOM 131 N GLY A 9 1.781 15.471 -10.852 1.00 1.00 N ATOM 132 CA GLY A 9 0.666 15.173 -11.744 1.00 1.00 C ATOM 133 C GLY A 9 -0.550 15.987 -11.318 1.00 1.00 C ATOM 134 O GLY A 9 -1.111 16.731 -12.115 1.00 1.00 O ATOM 0 H GLY A 9 1.687 16.370 -10.380 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.935 15.411 -12.773 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.435 14.108 -11.713 1.00 1.00 H new ATOM 138 N THR A 10 -0.897 15.902 -10.030 1.00 1.00 N ATOM 139 CA THR A 10 -1.895 16.778 -9.434 1.00 1.00 C ATOM 140 C THR A 10 -1.151 18.068 -9.095 1.00 1.00 C ATOM 141 O THR A 10 -1.585 19.163 -9.444 1.00 1.00 O ATOM 142 CB THR A 10 -2.468 16.127 -8.164 1.00 1.00 C ATOM 143 OG1 THR A 10 -2.533 14.719 -8.322 1.00 1.00 O ATOM 144 CG2 THR A 10 -3.858 16.673 -7.836 1.00 1.00 C ATOM 0 H THR A 10 -0.494 15.227 -9.380 1.00 1.00 H new ATOM 0 HA THR A 10 -2.734 16.967 -10.103 1.00 1.00 H new ATOM 0 HB THR A 10 -1.801 16.370 -7.337 1.00 1.00 H new ATOM 0 HG1 THR A 10 -2.531 14.290 -7.441 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.234 16.192 -6.933 1.00 1.00 H new ATOM 0 HG22 THR A 10 -3.798 17.749 -7.676 1.00 1.00 H new ATOM 0 HG23 THR A 10 -4.535 16.467 -8.665 1.00 1.00 H new ATOM 152 N TRP A 11 0.009 17.918 -8.453 1.00 1.00 N ATOM 153 CA TRP A 11 0.941 19.009 -8.283 1.00 1.00 C ATOM 154 C TRP A 11 1.665 19.209 -9.612 1.00 1.00 C ATOM 155 O TRP A 11 1.989 18.232 -10.297 1.00 1.00 O ATOM 156 CB TRP A 11 1.953 18.662 -7.198 1.00 1.00 C ATOM 157 CG TRP A 11 2.977 19.732 -7.003 1.00 1.00 C ATOM 158 CD1 TRP A 11 4.075 19.931 -7.766 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.940 20.837 -6.063 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.669 21.123 -7.417 1.00 1.00 N ATOM 161 CE2 TRP A 11 4.034 21.704 -6.338 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.077 21.196 -5.011 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.268 22.869 -5.595 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.303 22.359 -4.254 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.402 23.185 -4.536 1.00 1.00 C ATOM 0 H TRP A 11 0.318 17.037 -8.042 1.00 1.00 H new ATOM 0 HA TRP A 11 0.415 19.917 -7.989 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.428 18.491 -6.258 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.453 17.729 -7.458 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.432 19.258 -8.532 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.475 21.525 -7.895 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.228 20.569 -4.782 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.101 23.513 -5.833 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 1.628 22.618 -3.452 1.00 1.00 H new ATOM 0 HH2 TRP A 11 3.582 24.066 -3.937 1.00 1.00 H new ATOM 176 N SER A 12 1.999 20.457 -9.939 1.00 1.00 N ATOM 177 CA SER A 12 2.483 20.809 -11.256 1.00 1.00 C ATOM 178 C SER A 12 3.999 20.667 -11.379 1.00 1.00 C ATOM 179 O SER A 12 4.738 21.642 -11.463 1.00 1.00 O ATOM 180 CB SER A 12 2.005 22.227 -11.588 1.00 1.00 C ATOM 181 OG SER A 12 0.661 22.385 -11.170 1.00 1.00 O ATOM 0 H SER A 12 1.939 21.245 -9.294 1.00 1.00 H new ATOM 0 HA SER A 12 2.072 20.110 -11.984 1.00 1.00 H new ATOM 0 HB2 SER A 12 2.640 22.961 -11.092 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.087 22.408 -12.660 1.00 1.00 H new ATOM 0 HG SER A 12 0.357 23.292 -11.381 1.00 1.00 H new ATOM 187 N GLY A 13 4.443 19.414 -11.451 1.00 1.00 N ATOM 188 CA GLY A 13 5.818 19.076 -11.785 1.00 1.00 C ATOM 189 C GLY A 13 6.782 19.438 -10.659 1.00 1.00 C ATOM 190 O GLY A 13 6.886 18.696 -9.682 1.00 1.00 O ATOM 0 H GLY A 13 3.852 18.601 -11.277 1.00 1.00 H new ATOM 0 HA2 GLY A 13 5.889 18.009 -11.995 1.00 1.00 H new ATOM 0 HA3 GLY A 13 6.110 19.600 -12.695 1.00 1.00 H new ATOM 194 N VAL A 14 7.509 20.548 -10.807 1.00 1.00 N ATOM 195 CA VAL A 14 8.539 20.943 -9.857 1.00 1.00 C ATOM 196 C VAL A 14 7.861 21.509 -8.614 1.00 1.00 C ATOM 197 O VAL A 14 6.899 22.265 -8.727 1.00 1.00 O ATOM 198 CB VAL A 14 9.516 21.951 -10.485 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.683 22.247 -9.533 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.092 21.413 -11.802 1.00 1.00 C ATOM 0 H VAL A 14 7.397 21.194 -11.589 1.00 1.00 H new ATOM 0 HA VAL A 14 9.133 20.074 -9.574 1.00 1.00 H new ATOM 0 HB VAL A 14 8.954 22.865 -10.677 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.360 22.962 -9.999 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.297 22.665 -8.603 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.221 21.324 -9.319 1.00 1.00 H new ATOM 0 HG21 VAL A 14 10.780 22.146 -12.225 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.626 20.482 -11.612 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.280 21.229 -12.506 1.00 1.00 H new ATOM 210 N CYS A 15 8.331 21.118 -7.427 1.00 1.00 N ATOM 211 CA CYS A 15 7.717 21.502 -6.160 1.00 1.00 C ATOM 212 C CYS A 15 8.555 22.504 -5.386 1.00 1.00 C ATOM 213 O CYS A 15 8.046 23.551 -4.994 1.00 1.00 O ATOM 214 CB CYS A 15 7.355 20.261 -5.341 1.00 1.00 C ATOM 215 SG CYS A 15 8.640 19.040 -5.028 1.00 1.00 S ATOM 0 H CYS A 15 9.153 20.523 -7.321 1.00 1.00 H new ATOM 0 HA CYS A 15 6.787 22.025 -6.383 1.00 1.00 H new ATOM 0 HB2 CYS A 15 6.975 20.598 -4.377 1.00 1.00 H new ATOM 0 HB3 CYS A 15 6.533 19.756 -5.848 1.00 1.00 H new ATOM 220 N GLY A 16 9.820 22.186 -5.121 1.00 1.00 N ATOM 221 CA GLY A 16 10.673 22.953 -4.222 1.00 1.00 C ATOM 222 C GLY A 16 10.251 22.827 -2.750 1.00 1.00 C ATOM 223 O GLY A 16 11.038 22.400 -1.909 1.00 1.00 O ATOM 0 H GLY A 16 10.286 21.377 -5.531 1.00 1.00 H new ATOM 0 HA2 GLY A 16 11.704 22.615 -4.330 1.00 1.00 H new ATOM 0 HA3 GLY A 16 10.649 24.003 -4.514 1.00 1.00 H new ATOM 227 N ASN A 17 9.010 23.211 -2.445 1.00 1.00 N ATOM 228 CA ASN A 17 8.486 23.383 -1.093 1.00 1.00 C ATOM 229 C ASN A 17 7.687 22.166 -0.610 1.00 1.00 C ATOM 230 O ASN A 17 6.614 21.850 -1.131 1.00 1.00 O ATOM 231 CB ASN A 17 7.643 24.661 -1.024 1.00 1.00 C ATOM 232 CG ASN A 17 7.232 24.969 0.416 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.561 24.173 1.065 1.00 1.00 O ATOM 234 ND2 ASN A 17 7.646 26.115 0.946 1.00 1.00 N ATOM 0 H ASN A 17 8.316 23.418 -3.164 1.00 1.00 H new ATOM 0 HA ASN A 17 9.336 23.475 -0.417 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.211 25.498 -1.431 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.753 24.548 -1.644 1.00 1.00 H new ATOM 0 HD21 ASN A 17 7.407 26.347 1.910 1.00 1.00 H new ATOM 0 HD22 ASN A 17 8.203 26.763 0.389 1.00 1.00 H new ATOM 241 N ASN A 18 8.210 21.509 0.428 1.00 1.00 N ATOM 242 CA ASN A 18 7.641 20.318 1.035 1.00 1.00 C ATOM 243 C ASN A 18 6.219 20.514 1.533 1.00 1.00 C ATOM 244 O ASN A 18 5.294 19.831 1.094 1.00 1.00 O ATOM 245 CB ASN A 18 8.565 19.846 2.158 1.00 1.00 C ATOM 246 CG ASN A 18 8.166 18.448 2.589 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.356 18.273 3.495 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.678 17.428 1.915 1.00 1.00 N ATOM 0 H ASN A 18 9.074 21.808 0.881 1.00 1.00 H new ATOM 0 HA ASN A 18 7.569 19.552 0.263 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.600 19.851 1.817 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.504 20.530 3.005 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.400 16.474 2.145 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.349 17.597 1.166 1.00 1.00 H new ATOM 255 N ASN A 19 6.077 21.431 2.483 1.00 1.00 N ATOM 256 CA ASN A 19 4.808 21.802 3.095 1.00 1.00 C ATOM 257 C ASN A 19 3.746 22.079 2.031 1.00 1.00 C ATOM 258 O ASN A 19 2.605 21.646 2.187 1.00 1.00 O ATOM 259 CB ASN A 19 4.986 23.018 4.013 1.00 1.00 C ATOM 260 CG ASN A 19 3.857 23.197 5.036 1.00 1.00 C ATOM 261 OD1 ASN A 19 4.120 23.613 6.158 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.603 22.886 4.709 1.00 1.00 N ATOM 0 H ASN A 19 6.868 21.953 2.860 1.00 1.00 H new ATOM 0 HA ASN A 19 4.467 20.962 3.700 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.933 22.924 4.545 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.053 23.917 3.400 1.00 1.00 H new ATOM 0 HD21 ASN A 19 1.855 22.994 5.395 1.00 1.00 H new ATOM 0 HD22 ASN A 19 2.391 22.540 3.773 1.00 1.00 H new ATOM 269 N ALA A 20 4.096 22.821 0.979 1.00 1.00 N ATOM 270 CA ALA A 20 3.157 23.155 -0.079 1.00 1.00 C ATOM 271 C ALA A 20 2.694 21.885 -0.786 1.00 1.00 C ATOM 272 O ALA A 20 1.493 21.631 -0.848 1.00 1.00 O ATOM 273 CB ALA A 20 3.767 24.148 -1.066 1.00 1.00 C ATOM 0 H ALA A 20 5.032 23.202 0.842 1.00 1.00 H new ATOM 0 HA ALA A 20 2.288 23.638 0.368 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.041 24.379 -1.846 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.038 25.064 -0.540 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.658 23.712 -1.517 1.00 1.00 H new ATOM 279 N CYS A 21 3.639 21.083 -1.296 1.00 1.00 N ATOM 280 CA CYS A 21 3.316 19.821 -1.964 1.00 1.00 C ATOM 281 C CYS A 21 2.407 18.960 -1.088 1.00 1.00 C ATOM 282 O CYS A 21 1.325 18.550 -1.508 1.00 1.00 O ATOM 283 CB CYS A 21 4.591 19.055 -2.328 1.00 1.00 C ATOM 284 SG CYS A 21 4.337 17.287 -2.641 1.00 1.00 S ATOM 0 H CYS A 21 4.637 21.290 -1.257 1.00 1.00 H new ATOM 0 HA CYS A 21 2.783 20.056 -2.885 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.033 19.509 -3.215 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.312 19.169 -1.519 1.00 1.00 H new ATOM 289 N LYS A 22 2.857 18.721 0.145 1.00 1.00 N ATOM 290 CA LYS A 22 2.148 17.969 1.164 1.00 1.00 C ATOM 291 C LYS A 22 0.711 18.463 1.296 1.00 1.00 C ATOM 292 O LYS A 22 -0.235 17.713 1.040 1.00 1.00 O ATOM 293 CB LYS A 22 2.932 18.143 2.475 1.00 1.00 C ATOM 294 CG LYS A 22 2.302 17.457 3.695 1.00 1.00 C ATOM 295 CD LYS A 22 3.084 17.716 5.000 1.00 1.00 C ATOM 296 CE LYS A 22 4.612 17.878 4.873 1.00 1.00 C ATOM 297 NZ LYS A 22 5.298 16.688 4.331 1.00 1.00 N ATOM 0 H LYS A 22 3.762 19.063 0.467 1.00 1.00 H new ATOM 0 HA LYS A 22 2.086 16.913 0.902 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.939 17.751 2.335 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.031 19.208 2.685 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.278 17.810 3.815 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.250 16.383 3.515 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.684 18.618 5.463 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.885 16.892 5.685 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.825 18.732 4.230 1.00 1.00 H new ATOM 0 HE3 LYS A 22 5.026 18.108 5.855 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.158 16.983 3.825 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.557 16.051 5.111 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.663 16.191 3.674 1.00 1.00 H new ATOM 311 N ASN A 23 0.566 19.719 1.732 1.00 1.00 N ATOM 312 CA ASN A 23 -0.736 20.304 1.988 1.00 1.00 C ATOM 313 C ASN A 23 -1.580 20.177 0.732 1.00 1.00 C ATOM 314 O ASN A 23 -2.605 19.511 0.753 1.00 1.00 O ATOM 315 CB ASN A 23 -0.620 21.779 2.405 1.00 1.00 C ATOM 316 CG ASN A 23 -1.950 22.528 2.246 1.00 1.00 C ATOM 317 OD1 ASN A 23 -2.982 22.132 2.780 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.948 23.617 1.484 1.00 1.00 N ATOM 0 H ASN A 23 1.348 20.348 1.914 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.207 19.771 2.814 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.293 21.838 3.443 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.145 22.267 1.802 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.813 24.137 1.336 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.082 23.932 1.048 1.00 1.00 H new ATOM 325 N GLN A 24 -1.141 20.801 -0.362 1.00 1.00 N ATOM 326 CA GLN A 24 -1.917 20.861 -1.586 1.00 1.00 C ATOM 327 C GLN A 24 -2.365 19.465 -2.001 1.00 1.00 C ATOM 328 O GLN A 24 -3.540 19.291 -2.309 1.00 1.00 O ATOM 329 CB GLN A 24 -1.136 21.617 -2.668 1.00 1.00 C ATOM 330 CG GLN A 24 -2.033 21.958 -3.863 1.00 1.00 C ATOM 331 CD GLN A 24 -1.437 23.053 -4.741 1.00 1.00 C ATOM 332 OE1 GLN A 24 -1.773 24.223 -4.597 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.556 22.689 -5.665 1.00 1.00 N ATOM 0 H GLN A 24 -0.240 21.275 -0.417 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.833 21.428 -1.422 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.722 22.533 -2.248 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -0.294 21.011 -3.003 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.192 21.062 -4.462 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -3.010 22.277 -3.501 1.00 1.00 H new ATOM 0 HE21 GLN A 24 -0.295 21.708 -5.762 1.00 1.00 H new ATOM 0 HE22 GLN A 24 -0.140 23.391 -6.278 1.00 1.00 H new ATOM 342 N CYS A 25 -1.487 18.458 -1.936 1.00 1.00 N ATOM 343 CA CYS A 25 -1.921 17.098 -2.212 1.00 1.00 C ATOM 344 C CYS A 25 -3.085 16.674 -1.315 1.00 1.00 C ATOM 345 O CYS A 25 -4.183 16.428 -1.812 1.00 1.00 O ATOM 346 CB CYS A 25 -0.802 16.073 -2.061 1.00 1.00 C ATOM 347 SG CYS A 25 -1.457 14.476 -2.579 1.00 1.00 S ATOM 0 H CYS A 25 -0.500 18.560 -1.701 1.00 1.00 H new ATOM 0 HA CYS A 25 -2.244 17.115 -3.253 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.057 16.351 -2.671 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.459 16.030 -1.027 1.00 1.00 H new ATOM 352 N ILE A 26 -2.851 16.563 -0.001 1.00 1.00 N ATOM 353 CA ILE A 26 -3.836 15.957 0.902 1.00 1.00 C ATOM 354 C ILE A 26 -5.068 16.856 1.096 1.00 1.00 C ATOM 355 O ILE A 26 -6.112 16.417 1.590 1.00 1.00 O ATOM 356 CB ILE A 26 -3.175 15.544 2.232 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.882 16.747 3.142 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.903 14.728 1.956 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.141 16.364 4.427 1.00 1.00 C ATOM 0 H ILE A 26 -1.997 16.882 0.456 1.00 1.00 H new ATOM 0 HA ILE A 26 -4.209 15.045 0.435 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.885 14.919 2.774 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.288 17.475 2.591 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.821 17.234 3.403 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.443 14.441 2.901 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -2.161 13.832 1.391 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.202 15.331 1.380 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -1.964 17.258 5.025 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.744 15.658 4.998 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.186 15.903 4.173 1.00 1.00 H new ATOM 371 N ASN A 27 -4.942 18.126 0.710 1.00 1.00 N ATOM 372 CA ASN A 27 -5.987 19.128 0.767 1.00 1.00 C ATOM 373 C ASN A 27 -6.881 18.982 -0.464 1.00 1.00 C ATOM 374 O ASN A 27 -8.078 18.737 -0.314 1.00 1.00 O ATOM 375 CB ASN A 27 -5.314 20.497 0.886 1.00 1.00 C ATOM 376 CG ASN A 27 -6.254 21.640 1.228 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.396 21.680 0.786 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.762 22.584 2.027 1.00 1.00 N ATOM 0 H ASN A 27 -4.068 18.492 0.334 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.638 19.006 1.633 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.540 20.440 1.651 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.815 20.724 -0.056 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.342 23.380 2.294 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.805 22.512 2.373 1.00 1.00 H new ATOM 385 N LEU A 28 -6.306 19.046 -1.671 1.00 1.00 N ATOM 386 CA LEU A 28 -7.058 18.896 -2.914 1.00 1.00 C ATOM 387 C LEU A 28 -7.519 17.447 -3.091 1.00 1.00 C ATOM 388 O LEU A 28 -8.720 17.182 -3.065 1.00 1.00 O ATOM 389 CB LEU A 28 -6.228 19.373 -4.116 1.00 1.00 C ATOM 390 CG LEU A 28 -6.321 20.886 -4.372 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.935 21.729 -3.151 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.415 21.229 -5.561 1.00 1.00 C ATOM 0 H LEU A 28 -5.308 19.203 -1.809 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.947 19.525 -2.859 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.184 19.105 -3.954 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.559 18.842 -5.008 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.361 21.129 -4.588 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -6.022 22.787 -3.397 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.601 21.494 -2.321 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.907 21.506 -2.865 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.466 22.299 -5.760 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.387 20.952 -5.327 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.747 20.680 -6.442 1.00 1.00 H new ATOM 404 N GLU A 29 -6.586 16.498 -3.234 1.00 1.00 N ATOM 405 CA GLU A 29 -6.938 15.080 -3.258 1.00 1.00 C ATOM 406 C GLU A 29 -6.914 14.585 -1.811 1.00 1.00 C ATOM 407 O GLU A 29 -6.799 15.400 -0.901 1.00 1.00 O ATOM 408 CB GLU A 29 -6.080 14.292 -4.265 1.00 1.00 C ATOM 409 CG GLU A 29 -4.561 14.411 -4.095 1.00 1.00 C ATOM 410 CD GLU A 29 -3.813 13.720 -5.231 1.00 1.00 C ATOM 411 OE1 GLU A 29 -4.257 12.681 -5.709 1.00 1.00 O ATOM 412 OE2 GLU A 29 -2.681 14.340 -5.659 1.00 1.00 O ATOM 0 H GLU A 29 -5.589 16.688 -3.334 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.945 14.913 -3.640 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.351 13.239 -4.197 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -6.340 14.623 -5.270 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -4.280 15.463 -4.060 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -4.265 13.970 -3.143 1.00 1.00 H new ATOM 420 N LYS A 30 -7.126 13.293 -1.557 1.00 1.00 N ATOM 421 CA LYS A 30 -7.361 12.775 -0.204 1.00 1.00 C ATOM 422 C LYS A 30 -6.281 11.818 0.304 1.00 1.00 C ATOM 423 O LYS A 30 -6.506 11.124 1.295 1.00 1.00 O ATOM 424 CB LYS A 30 -8.799 12.246 -0.091 1.00 1.00 C ATOM 425 CG LYS A 30 -9.798 13.420 -0.087 1.00 1.00 C ATOM 426 CD LYS A 30 -9.826 14.163 1.266 1.00 1.00 C ATOM 427 CE LYS A 30 -9.952 15.691 1.124 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.697 16.337 0.680 1.00 1.00 N ATOM 0 H LYS A 30 -7.140 12.575 -2.281 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.267 13.608 0.493 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -9.015 11.578 -0.924 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.909 11.662 0.823 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.534 14.121 -0.878 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.796 13.045 -0.314 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.662 13.791 1.859 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -8.915 13.931 1.818 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.744 15.920 0.411 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.253 16.116 2.082 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.900 17.306 0.360 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.023 16.368 1.472 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.285 15.792 -0.104 1.00 1.00 H new ATOM 442 N ALA A 31 -5.137 11.760 -0.383 1.00 1.00 N ATOM 443 CA ALA A 31 -3.915 11.085 0.054 1.00 1.00 C ATOM 444 C ALA A 31 -3.602 11.307 1.545 1.00 1.00 C ATOM 445 O ALA A 31 -4.096 12.258 2.151 1.00 1.00 O ATOM 446 CB ALA A 31 -2.775 11.661 -0.779 1.00 1.00 C ATOM 0 H ALA A 31 -5.034 12.201 -1.297 1.00 1.00 H new ATOM 0 HA ALA A 31 -4.041 10.011 -0.081 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.837 11.187 -0.489 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.965 11.473 -1.836 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.707 12.735 -0.608 1.00 1.00 H new ATOM 452 N ARG A 32 -2.784 10.433 2.148 1.00 1.00 N ATOM 453 CA ARG A 32 -2.442 10.512 3.571 1.00 1.00 C ATOM 454 C ARG A 32 -1.218 11.392 3.800 1.00 1.00 C ATOM 455 O ARG A 32 -1.302 12.372 4.533 1.00 1.00 O ATOM 456 CB ARG A 32 -2.191 9.116 4.173 1.00 1.00 C ATOM 457 CG ARG A 32 -3.372 8.136 4.150 1.00 1.00 C ATOM 458 CD ARG A 32 -4.421 8.354 5.257 1.00 1.00 C ATOM 459 NE ARG A 32 -5.083 9.665 5.179 1.00 1.00 N ATOM 460 CZ ARG A 32 -5.792 10.101 4.127 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.187 9.246 3.182 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.070 11.398 3.990 1.00 1.00 N ATOM 0 H ARG A 32 -2.342 9.653 1.662 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.299 10.960 4.074 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -1.358 8.659 3.638 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.874 9.243 5.208 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -3.867 8.210 3.182 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -2.984 7.121 4.233 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -5.175 7.569 5.194 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -3.939 8.255 6.230 1.00 1.00 H new ATOM 0 HE ARG A 32 -4.997 10.287 5.983 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -5.950 8.257 3.258 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -6.726 9.582 2.384 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.743 12.066 4.688 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.610 11.722 3.187 1.00 1.00 H new ATOM 476 N HIS A 33 -0.071 10.995 3.246 1.00 1.00 N ATOM 477 CA HIS A 33 1.157 11.776 3.335 1.00 1.00 C ATOM 478 C HIS A 33 1.412 12.426 1.987 1.00 1.00 C ATOM 479 O HIS A 33 0.914 11.962 0.963 1.00 1.00 O ATOM 480 CB HIS A 33 2.367 10.901 3.702 1.00 1.00 C ATOM 481 CG HIS A 33 2.325 10.257 5.058 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.242 9.526 5.515 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.279 10.152 6.040 1.00 1.00 C ATOM 484 CE1 HIS A 33 1.565 9.047 6.727 1.00 1.00 C ATOM 485 NE2 HIS A 33 2.798 9.394 7.105 1.00 1.00 N ATOM 0 H HIS A 33 0.029 10.124 2.725 1.00 1.00 H new ATOM 0 HA HIS A 33 1.033 12.523 4.119 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.464 10.116 2.952 1.00 1.00 H new ATOM 0 HB3 HIS A 33 3.266 11.514 3.640 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.263 10.595 5.993 1.00 1.00 H new ATOM 0 HE1 HIS A 33 0.900 8.447 7.330 1.00 1.00 H new ATOM 0 HE2 HIS A 33 3.277 9.158 7.974 1.00 1.00 H new ATOM 493 N GLY A 34 2.245 13.459 1.992 1.00 1.00 N ATOM 494 CA GLY A 34 2.787 14.058 0.797 1.00 1.00 C ATOM 495 C GLY A 34 4.003 14.860 1.211 1.00 1.00 C ATOM 496 O GLY A 34 4.128 15.200 2.389 1.00 1.00 O ATOM 0 H GLY A 34 2.565 13.908 2.850 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.060 13.291 0.072 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.047 14.700 0.319 1.00 1.00 H new ATOM 500 N SER A 35 4.931 15.089 0.288 1.00 1.00 N ATOM 501 CA SER A 35 6.224 15.675 0.580 1.00 1.00 C ATOM 502 C SER A 35 6.927 15.959 -0.746 1.00 1.00 C ATOM 503 O SER A 35 6.950 15.125 -1.649 1.00 1.00 O ATOM 504 CB SER A 35 7.050 14.713 1.460 1.00 1.00 C ATOM 505 OG SER A 35 7.164 15.210 2.785 1.00 1.00 O ATOM 0 H SER A 35 4.799 14.867 -0.699 1.00 1.00 H new ATOM 0 HA SER A 35 6.110 16.607 1.133 1.00 1.00 H new ATOM 0 HB2 SER A 35 6.577 13.731 1.475 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.043 14.582 1.030 1.00 1.00 H new ATOM 0 HG SER A 35 7.690 14.584 3.325 1.00 1.00 H new ATOM 511 N CYS A 36 7.508 17.150 -0.846 1.00 1.00 N ATOM 512 CA CYS A 36 8.396 17.511 -1.933 1.00 1.00 C ATOM 513 C CYS A 36 9.721 16.806 -1.682 1.00 1.00 C ATOM 514 O CYS A 36 10.294 16.967 -0.602 1.00 1.00 O ATOM 515 CB CYS A 36 8.612 19.022 -1.972 1.00 1.00 C ATOM 516 SG CYS A 36 9.655 19.596 -3.306 1.00 1.00 S ATOM 0 H CYS A 36 7.371 17.896 -0.164 1.00 1.00 H new ATOM 0 HA CYS A 36 7.966 17.213 -2.889 1.00 1.00 H new ATOM 0 HB2 CYS A 36 7.641 19.512 -2.052 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.051 19.337 -1.025 1.00 1.00 H new ATOM 521 N ASN A 37 10.157 15.999 -2.647 1.00 1.00 N ATOM 522 CA ASN A 37 11.410 15.261 -2.647 1.00 1.00 C ATOM 523 C ASN A 37 12.389 15.939 -3.607 1.00 1.00 C ATOM 524 O ASN A 37 11.949 16.610 -4.543 1.00 1.00 O ATOM 525 CB ASN A 37 11.121 13.832 -3.121 1.00 1.00 C ATOM 526 CG ASN A 37 12.400 13.101 -3.488 1.00 1.00 C ATOM 527 OD1 ASN A 37 12.678 12.896 -4.665 1.00 1.00 O ATOM 528 ND2 ASN A 37 13.228 12.785 -2.496 1.00 1.00 N ATOM 0 H ASN A 37 9.613 15.836 -3.494 1.00 1.00 H new ATOM 0 HA ASN A 37 11.847 15.241 -1.649 1.00 1.00 H new ATOM 0 HB2 ASN A 37 10.600 13.285 -2.335 1.00 1.00 H new ATOM 0 HB3 ASN A 37 10.456 13.861 -3.984 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.130 12.356 -2.702 1.00 1.00 H new ATOM 0 HD22 ASN A 37 12.961 12.971 -1.530 1.00 1.00 H new ATOM 535 N TYR A 38 13.699 15.738 -3.398 1.00 1.00 N ATOM 536 CA TYR A 38 14.742 16.246 -4.275 1.00 1.00 C ATOM 537 C TYR A 38 15.671 15.171 -4.852 1.00 1.00 C ATOM 538 O TYR A 38 16.889 15.329 -4.847 1.00 1.00 O ATOM 539 CB TYR A 38 15.510 17.380 -3.578 1.00 1.00 C ATOM 540 CG TYR A 38 16.435 18.155 -4.506 1.00 1.00 C ATOM 541 CD1 TYR A 38 15.930 18.652 -5.722 1.00 1.00 C ATOM 542 CD2 TYR A 38 17.827 18.157 -4.290 1.00 1.00 C ATOM 543 CE1 TYR A 38 16.799 19.090 -6.729 1.00 1.00 C ATOM 544 CE2 TYR A 38 18.700 18.572 -5.312 1.00 1.00 C ATOM 545 CZ TYR A 38 18.185 18.981 -6.554 1.00 1.00 C ATOM 546 OH TYR A 38 19.022 19.246 -7.595 1.00 1.00 O ATOM 0 H TYR A 38 14.059 15.210 -2.603 1.00 1.00 H new ATOM 0 HA TYR A 38 14.240 16.650 -5.154 1.00 1.00 H new ATOM 0 HB2 TYR A 38 14.794 18.071 -3.133 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.098 16.960 -2.762 1.00 1.00 H new ATOM 0 HD1 TYR A 38 14.863 18.696 -5.880 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.225 17.839 -3.338 1.00 1.00 H new ATOM 0 HE1 TYR A 38 16.401 19.512 -7.640 1.00 1.00 H new ATOM 0 HE2 TYR A 38 19.767 18.576 -5.142 1.00 1.00 H new ATOM 0 HH TYR A 38 18.581 19.009 -8.438 1.00 1.00 H new ATOM 556 N VAL A 39 15.128 14.067 -5.371 1.00 1.00 N ATOM 557 CA VAL A 39 15.957 13.181 -6.184 1.00 1.00 C ATOM 558 C VAL A 39 16.263 14.002 -7.444 1.00 1.00 C ATOM 559 O VAL A 39 15.407 14.769 -7.889 1.00 1.00 O ATOM 560 CB VAL A 39 15.223 11.865 -6.502 1.00 1.00 C ATOM 561 CG1 VAL A 39 15.879 11.090 -7.653 1.00 1.00 C ATOM 562 CG2 VAL A 39 15.226 10.956 -5.267 1.00 1.00 C ATOM 0 H VAL A 39 14.158 13.775 -5.249 1.00 1.00 H new ATOM 0 HA VAL A 39 16.870 12.871 -5.675 1.00 1.00 H new ATOM 0 HB VAL A 39 14.209 12.137 -6.795 1.00 1.00 H new ATOM 0 HG11 VAL A 39 15.323 10.171 -7.836 1.00 1.00 H new ATOM 0 HG12 VAL A 39 15.874 11.703 -8.554 1.00 1.00 H new ATOM 0 HG13 VAL A 39 16.907 10.845 -7.387 1.00 1.00 H new ATOM 0 HG21 VAL A 39 14.705 10.027 -5.498 1.00 1.00 H new ATOM 0 HG22 VAL A 39 16.254 10.734 -4.981 1.00 1.00 H new ATOM 0 HG23 VAL A 39 14.721 11.460 -4.443 1.00 1.00 H new ATOM 572 N PHE A 40 17.464 13.876 -8.011 1.00 1.00 N ATOM 573 CA PHE A 40 17.907 14.680 -9.148 1.00 1.00 C ATOM 574 C PHE A 40 16.932 14.577 -10.342 1.00 1.00 C ATOM 575 O PHE A 40 16.122 13.650 -10.409 1.00 1.00 O ATOM 576 CB PHE A 40 19.329 14.233 -9.535 1.00 1.00 C ATOM 577 CG PHE A 40 19.391 12.883 -10.225 1.00 1.00 C ATOM 578 CD1 PHE A 40 19.485 11.699 -9.469 1.00 1.00 C ATOM 579 CD2 PHE A 40 19.304 12.810 -11.628 1.00 1.00 C ATOM 580 CE1 PHE A 40 19.455 10.449 -10.112 1.00 1.00 C ATOM 581 CE2 PHE A 40 19.274 11.561 -12.270 1.00 1.00 C ATOM 582 CZ PHE A 40 19.343 10.380 -11.511 1.00 1.00 C ATOM 0 H PHE A 40 18.162 13.206 -7.689 1.00 1.00 H new ATOM 0 HA PHE A 40 17.920 15.732 -8.863 1.00 1.00 H new ATOM 0 HB2 PHE A 40 19.768 14.984 -10.191 1.00 1.00 H new ATOM 0 HB3 PHE A 40 19.944 14.197 -8.636 1.00 1.00 H new ATOM 0 HD1 PHE A 40 19.580 11.751 -8.394 1.00 1.00 H new ATOM 0 HD2 PHE A 40 19.260 13.717 -12.213 1.00 1.00 H new ATOM 0 HE1 PHE A 40 19.518 9.541 -9.530 1.00 1.00 H new ATOM 0 HE2 PHE A 40 19.198 11.508 -13.346 1.00 1.00 H new ATOM 0 HZ PHE A 40 19.310 9.419 -12.003 1.00 1.00 H new ATOM 592 N PRO A 41 16.957 15.513 -11.305 1.00 1.00 N ATOM 593 CA PRO A 41 17.672 16.780 -11.287 1.00 1.00 C ATOM 594 C PRO A 41 16.875 17.839 -10.514 1.00 1.00 C ATOM 595 O PRO A 41 17.461 18.618 -9.767 1.00 1.00 O ATOM 596 CB PRO A 41 17.835 17.153 -12.761 1.00 1.00 C ATOM 597 CG PRO A 41 16.591 16.564 -13.428 1.00 1.00 C ATOM 598 CD PRO A 41 16.300 15.315 -12.591 1.00 1.00 C ATOM 0 HA PRO A 41 18.636 16.713 -10.783 1.00 1.00 H new ATOM 0 HB2 PRO A 41 17.888 18.233 -12.896 1.00 1.00 H new ATOM 0 HB3 PRO A 41 18.750 16.734 -13.181 1.00 1.00 H new ATOM 0 HG2 PRO A 41 15.756 17.264 -13.410 1.00 1.00 H new ATOM 0 HG3 PRO A 41 16.775 16.314 -14.473 1.00 1.00 H new ATOM 0 HD2 PRO A 41 15.227 15.177 -12.461 1.00 1.00 H new ATOM 0 HD3 PRO A 41 16.678 14.420 -13.086 1.00 1.00 H new ATOM 606 N ALA A 42 15.550 17.863 -10.705 1.00 1.00 N ATOM 607 CA ALA A 42 14.632 18.842 -10.134 1.00 1.00 C ATOM 608 C ALA A 42 13.717 18.194 -9.090 1.00 1.00 C ATOM 609 O ALA A 42 13.533 16.973 -9.089 1.00 1.00 O ATOM 610 CB ALA A 42 13.803 19.464 -11.261 1.00 1.00 C ATOM 0 H ALA A 42 15.075 17.172 -11.285 1.00 1.00 H new ATOM 0 HA ALA A 42 15.207 19.619 -9.630 1.00 1.00 H new ATOM 0 HB1 ALA A 42 13.113 20.198 -10.843 1.00 1.00 H new ATOM 0 HB2 ALA A 42 14.467 19.954 -11.973 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.238 18.683 -11.770 1.00 1.00 H new ATOM 616 N HIS A 43 13.124 19.036 -8.235 1.00 1.00 N ATOM 617 CA HIS A 43 12.253 18.643 -7.134 1.00 1.00 C ATOM 618 C HIS A 43 10.978 17.971 -7.657 1.00 1.00 C ATOM 619 O HIS A 43 10.555 18.260 -8.773 1.00 1.00 O ATOM 620 CB HIS A 43 11.896 19.894 -6.317 1.00 1.00 C ATOM 621 CG HIS A 43 13.052 20.565 -5.628 1.00 1.00 C ATOM 622 ND1 HIS A 43 13.344 20.344 -4.289 1.00 1.00 N ATOM 623 CD2 HIS A 43 13.973 21.494 -6.053 1.00 1.00 C ATOM 624 CE1 HIS A 43 14.397 21.118 -3.978 1.00 1.00 C ATOM 625 NE2 HIS A 43 14.826 21.843 -5.013 1.00 1.00 N ATOM 0 H HIS A 43 13.246 20.047 -8.298 1.00 1.00 H new ATOM 0 HA HIS A 43 12.774 17.922 -6.504 1.00 1.00 H new ATOM 0 HB2 HIS A 43 11.421 20.617 -6.980 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.157 19.618 -5.565 1.00 1.00 H new ATOM 0 HD2 HIS A 43 14.026 21.896 -7.054 1.00 1.00 H new ATOM 0 HE1 HIS A 43 14.847 21.150 -2.997 1.00 1.00 H new ATOM 0 HE2 HIS A 43 15.603 22.503 -5.036 1.00 1.00 H new ATOM 633 N LYS A 44 10.381 17.063 -6.872 1.00 1.00 N ATOM 634 CA LYS A 44 9.222 16.270 -7.283 1.00 1.00 C ATOM 635 C LYS A 44 8.225 16.143 -6.135 1.00 1.00 C ATOM 636 O LYS A 44 8.630 15.840 -5.014 1.00 1.00 O ATOM 637 CB LYS A 44 9.680 14.862 -7.696 1.00 1.00 C ATOM 638 CG LYS A 44 10.828 14.871 -8.710 1.00 1.00 C ATOM 639 CD LYS A 44 11.324 13.439 -8.943 1.00 1.00 C ATOM 640 CE LYS A 44 12.439 13.391 -10.000 1.00 1.00 C ATOM 641 NZ LYS A 44 13.570 14.293 -9.689 1.00 1.00 N ATOM 0 H LYS A 44 10.696 16.859 -5.923 1.00 1.00 H new ATOM 0 HA LYS A 44 8.742 16.772 -8.123 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.994 14.314 -6.807 1.00 1.00 H new ATOM 0 HB3 LYS A 44 8.834 14.322 -8.121 1.00 1.00 H new ATOM 0 HG2 LYS A 44 10.492 15.307 -9.651 1.00 1.00 H new ATOM 0 HG3 LYS A 44 11.644 15.494 -8.344 1.00 1.00 H new ATOM 0 HD2 LYS A 44 11.693 13.024 -8.005 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.491 12.813 -9.263 1.00 1.00 H new ATOM 0 HE2 LYS A 44 12.809 12.369 -10.084 1.00 1.00 H new ATOM 0 HE3 LYS A 44 12.023 13.660 -10.971 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 14.353 14.108 -10.348 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.262 15.282 -9.786 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.891 14.124 -8.714 1.00 1.00 H new ATOM 655 N CYS A 45 6.939 16.390 -6.398 1.00 1.00 N ATOM 656 CA CYS A 45 5.914 16.336 -5.368 1.00 1.00 C ATOM 657 C CYS A 45 5.467 14.892 -5.198 1.00 1.00 C ATOM 658 O CYS A 45 4.731 14.381 -6.037 1.00 1.00 O ATOM 659 CB CYS A 45 4.715 17.218 -5.733 1.00 1.00 C ATOM 660 SG CYS A 45 3.387 17.156 -4.495 1.00 1.00 S ATOM 0 H CYS A 45 6.587 16.631 -7.325 1.00 1.00 H new ATOM 0 HA CYS A 45 6.330 16.713 -4.434 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.050 18.249 -5.847 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.319 16.903 -6.699 1.00 1.00 H new ATOM 665 N ILE A 46 5.936 14.215 -4.150 1.00 1.00 N ATOM 666 CA ILE A 46 5.559 12.834 -3.895 1.00 1.00 C ATOM 667 C ILE A 46 4.336 12.856 -2.990 1.00 1.00 C ATOM 668 O ILE A 46 4.334 13.583 -1.996 1.00 1.00 O ATOM 669 CB ILE A 46 6.723 12.065 -3.249 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.067 12.297 -3.960 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.392 10.569 -3.197 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.068 11.968 -5.458 1.00 1.00 C ATOM 0 H ILE A 46 6.581 14.607 -3.464 1.00 1.00 H new ATOM 0 HA ILE A 46 5.323 12.319 -4.826 1.00 1.00 H new ATOM 0 HB ILE A 46 6.841 12.452 -2.237 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.355 13.341 -3.831 1.00 1.00 H new ATOM 0 HG13 ILE A 46 8.830 11.693 -3.469 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.220 10.029 -2.738 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.488 10.417 -2.607 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.232 10.196 -4.209 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.057 12.163 -5.873 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.815 10.917 -5.600 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.332 12.590 -5.968 1.00 1.00 H new ATOM 684 N CYS A 47 3.303 12.078 -3.318 1.00 1.00 N ATOM 685 CA CYS A 47 2.131 11.943 -2.467 1.00 1.00 C ATOM 686 C CYS A 47 1.778 10.475 -2.272 1.00 1.00 C ATOM 687 O CYS A 47 2.063 9.685 -3.165 1.00 1.00 O ATOM 688 CB CYS A 47 0.998 12.784 -3.023 1.00 1.00 C ATOM 689 SG CYS A 47 -0.176 13.119 -1.719 1.00 1.00 S ATOM 0 H CYS A 47 3.260 11.529 -4.177 1.00 1.00 H new ATOM 0 HA CYS A 47 2.341 12.327 -1.469 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.387 13.718 -3.428 1.00 1.00 H new ATOM 0 HB3 CYS A 47 0.509 12.260 -3.844 1.00 1.00 H new ATOM 694 N TYR A 48 1.215 10.097 -1.116 1.00 1.00 N ATOM 695 CA TYR A 48 1.052 8.708 -0.687 1.00 1.00 C ATOM 696 C TYR A 48 -0.394 8.320 -0.364 1.00 1.00 C ATOM 697 O TYR A 48 -1.072 9.025 0.388 1.00 1.00 O ATOM 698 CB TYR A 48 1.882 8.501 0.578 1.00 1.00 C ATOM 699 CG TYR A 48 3.379 8.653 0.411 1.00 1.00 C ATOM 700 CD1 TYR A 48 3.978 9.928 0.417 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.178 7.506 0.267 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.360 10.056 0.200 1.00 1.00 C ATOM 703 CE2 TYR A 48 5.558 7.636 0.052 1.00 1.00 C ATOM 704 CZ TYR A 48 6.137 8.912 -0.041 1.00 1.00 C ATOM 705 OH TYR A 48 7.442 9.031 -0.404 1.00 1.00 O ATOM 0 H TYR A 48 0.852 10.768 -0.439 1.00 1.00 H new ATOM 0 HA TYR A 48 1.375 8.082 -1.519 1.00 1.00 H new ATOM 0 HB2 TYR A 48 1.545 9.212 1.332 1.00 1.00 H new ATOM 0 HB3 TYR A 48 1.677 7.503 0.966 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.375 10.807 0.588 1.00 1.00 H new ATOM 0 HD2 TYR A 48 3.730 6.525 0.322 1.00 1.00 H new ATOM 0 HE1 TYR A 48 5.823 11.031 0.219 1.00 1.00 H new ATOM 0 HE2 TYR A 48 6.175 6.755 -0.042 1.00 1.00 H new ATOM 0 HH TYR A 48 7.624 8.444 -1.167 1.00 1.00 H new ATOM 715 N PHE A 49 -0.825 7.150 -0.851 1.00 1.00 N ATOM 716 CA PHE A 49 -2.169 6.623 -0.707 1.00 1.00 C ATOM 717 C PHE A 49 -2.099 5.202 -0.123 1.00 1.00 C ATOM 718 O PHE A 49 -1.150 4.466 -0.409 1.00 1.00 O ATOM 719 CB PHE A 49 -2.860 6.584 -2.075 1.00 1.00 C ATOM 720 CG PHE A 49 -2.664 7.807 -2.957 1.00 1.00 C ATOM 721 CD1 PHE A 49 -1.410 8.049 -3.546 1.00 1.00 C ATOM 722 CD2 PHE A 49 -3.714 8.723 -3.170 1.00 1.00 C ATOM 723 CE1 PHE A 49 -1.152 9.278 -4.162 1.00 1.00 C ATOM 724 CE2 PHE A 49 -3.495 9.876 -3.946 1.00 1.00 C ATOM 725 CZ PHE A 49 -2.204 10.171 -4.418 1.00 1.00 C ATOM 0 H PHE A 49 -0.213 6.526 -1.377 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.740 7.265 -0.037 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -2.500 5.709 -2.616 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.929 6.443 -1.916 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -0.646 7.286 -3.523 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -4.687 8.540 -2.738 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -0.142 9.540 -4.441 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -4.319 10.534 -4.179 1.00 1.00 H new ATOM 0 HZ PHE A 49 -2.023 11.079 -4.974 1.00 1.00 H new ATOM 735 N PRO A 50 -3.092 4.802 0.685 1.00 1.00 N ATOM 736 CA PRO A 50 -3.141 3.527 1.382 1.00 1.00 C ATOM 737 C PRO A 50 -3.532 2.401 0.428 1.00 1.00 C ATOM 738 O PRO A 50 -4.658 1.907 0.428 1.00 1.00 O ATOM 739 CB PRO A 50 -4.171 3.727 2.490 1.00 1.00 C ATOM 740 CG PRO A 50 -5.155 4.716 1.863 1.00 1.00 C ATOM 741 CD PRO A 50 -4.228 5.618 1.046 1.00 1.00 C ATOM 0 HA PRO A 50 -2.173 3.235 1.790 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.658 2.791 2.764 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -3.717 4.127 3.397 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.892 4.215 1.236 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -5.707 5.276 2.618 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.735 5.995 0.158 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.916 6.485 1.628 1.00 1.00 H new ATOM 749 N CYS A 51 -2.573 1.970 -0.380 1.00 1.00 N ATOM 750 CA CYS A 51 -2.733 0.872 -1.328 1.00 1.00 C ATOM 751 C CYS A 51 -2.904 -0.468 -0.601 1.00 1.00 C ATOM 752 O CYS A 51 -1.988 -1.292 -0.588 1.00 1.00 O ATOM 753 CB CYS A 51 -1.558 0.883 -2.309 1.00 1.00 C ATOM 754 SG CYS A 51 0.080 0.632 -1.589 1.00 1.00 S ATOM 755 OXT CYS A 51 -4.104 -0.671 0.009 1.00 0.00 O ATOM 0 H CYS A 51 -1.640 2.382 -0.396 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.648 1.008 -1.905 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -1.727 0.107 -3.056 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -1.559 1.838 -2.835 1.00 1.00 H new TER 760 CYS A 51