USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot 30:sc= 1.04 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 169:sc= 1.15 (180deg=-0.179) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.139 (180deg=-0.139) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -133:sc= 0.693 USER MOD Single : A 16 SER OG : rot 103:sc= 1.31 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -111:sc= 2.32 (180deg=-0.361) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -0.0713 F(o=-1.6,f=-0.071) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.395 3.555 0.114 1.00 0.00 N ATOM 2 CA GLY A 1 9.155 4.971 0.320 1.00 0.00 C ATOM 3 C GLY A 1 8.198 5.581 -0.692 1.00 0.00 C ATOM 4 O GLY A 1 7.546 6.581 -0.400 1.00 0.00 O ATOM 0 H2 GLY A 1 10.055 3.206 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.754 5.121 1.322 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.106 5.502 0.274 1.00 0.00 H new ATOM 8 N ILE A 2 8.113 4.996 -1.879 1.00 0.00 N ATOM 9 CA ILE A 2 7.233 5.514 -2.919 1.00 0.00 C ATOM 10 C ILE A 2 5.895 4.788 -2.902 1.00 0.00 C ATOM 11 O ILE A 2 5.856 3.566 -3.001 1.00 0.00 O ATOM 12 CB ILE A 2 7.876 5.359 -4.315 1.00 0.00 C ATOM 13 CG1 ILE A 2 9.296 5.934 -4.309 1.00 0.00 C ATOM 14 CG2 ILE A 2 7.022 6.045 -5.376 1.00 0.00 C ATOM 15 CD1 ILE A 2 10.020 5.792 -5.631 1.00 0.00 C ATOM 0 H ILE A 2 8.641 4.165 -2.146 1.00 0.00 H new ATOM 0 HA ILE A 2 7.073 6.573 -2.716 1.00 0.00 H new ATOM 0 HB ILE A 2 7.933 4.298 -4.558 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.249 6.990 -4.043 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.876 5.435 -3.533 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.490 5.926 -6.353 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.030 5.594 -5.392 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.935 7.106 -5.143 1.00 0.00 H new ATOM 0 HD11 ILE A 2 11.018 6.222 -5.547 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.101 4.736 -5.890 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.463 6.315 -6.409 1.00 0.00 H new ATOM 27 N PRO A 3 4.777 5.521 -2.770 1.00 0.00 N ATOM 28 CA PRO A 3 3.444 4.918 -2.740 1.00 0.00 C ATOM 29 C PRO A 3 3.159 4.079 -3.971 1.00 0.00 C ATOM 30 O PRO A 3 3.363 4.518 -5.102 1.00 0.00 O ATOM 31 CB PRO A 3 2.498 6.114 -2.698 1.00 0.00 C ATOM 32 CG PRO A 3 3.313 7.208 -2.124 1.00 0.00 C ATOM 33 CD PRO A 3 4.713 6.985 -2.632 1.00 0.00 C ATOM 0 HA PRO A 3 3.336 4.241 -1.893 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.135 6.369 -3.694 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.622 5.906 -2.083 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.935 8.182 -2.434 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.284 7.187 -1.035 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.884 7.489 -3.583 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.462 7.359 -1.934 1.00 0.00 H new ATOM 41 N CYS A 4 2.676 2.875 -3.736 1.00 0.00 N ATOM 42 CA CYS A 4 2.342 1.957 -4.807 1.00 0.00 C ATOM 43 C CYS A 4 1.070 2.409 -5.516 1.00 0.00 C ATOM 44 O CYS A 4 0.694 1.868 -6.552 1.00 0.00 O ATOM 45 CB CYS A 4 2.162 0.552 -4.242 1.00 0.00 C ATOM 46 SG CYS A 4 3.594 -0.024 -3.279 1.00 0.00 S ATOM 0 H CYS A 4 2.504 2.506 -2.801 1.00 0.00 H new ATOM 0 HA CYS A 4 3.155 1.948 -5.533 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.275 0.533 -3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.982 -0.142 -5.063 1.00 0.00 H new ATOM 51 N GLY A 5 0.405 3.405 -4.936 1.00 0.00 N ATOM 52 CA GLY A 5 -0.821 3.913 -5.513 1.00 0.00 C ATOM 53 C GLY A 5 -2.041 3.331 -4.839 1.00 0.00 C ATOM 54 O GLY A 5 -3.066 3.998 -4.706 1.00 0.00 O ATOM 0 H GLY A 5 0.697 3.868 -4.075 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.841 4.999 -5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.847 3.678 -6.577 1.00 0.00 H new ATOM 58 N GLU A 6 -1.926 2.087 -4.400 1.00 0.00 N ATOM 59 CA GLU A 6 -3.015 1.416 -3.729 1.00 0.00 C ATOM 60 C GLU A 6 -3.176 1.940 -2.318 1.00 0.00 C ATOM 61 O GLU A 6 -2.199 2.203 -1.610 1.00 0.00 O ATOM 62 CB GLU A 6 -2.791 -0.087 -3.689 1.00 0.00 C ATOM 63 CG GLU A 6 -2.938 -0.775 -5.032 1.00 0.00 C ATOM 64 CD GLU A 6 -2.637 -2.257 -4.948 1.00 0.00 C ATOM 65 OE1 GLU A 6 -3.275 -2.954 -4.133 1.00 0.00 O ATOM 66 OE2 GLU A 6 -1.746 -2.724 -5.680 1.00 0.00 O ATOM 0 H GLU A 6 -1.082 1.524 -4.500 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.925 1.620 -4.294 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.792 -0.284 -3.301 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.498 -0.530 -2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.953 -0.632 -5.403 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.266 -0.309 -5.753 1.00 0.00 H new ATOM 73 N SER A 7 -4.414 2.076 -1.923 1.00 0.00 N ATOM 74 CA SER A 7 -4.750 2.553 -0.599 1.00 0.00 C ATOM 75 C SER A 7 -5.384 1.426 0.207 1.00 0.00 C ATOM 76 O SER A 7 -6.327 0.778 -0.247 1.00 0.00 O ATOM 77 CB SER A 7 -5.710 3.732 -0.696 1.00 0.00 C ATOM 78 OG SER A 7 -5.325 4.617 -1.735 1.00 0.00 O ATOM 0 H SER A 7 -5.222 1.860 -2.507 1.00 0.00 H new ATOM 0 HA SER A 7 -3.841 2.883 -0.097 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.721 3.368 -0.879 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.731 4.267 0.253 1.00 0.00 H new ATOM 0 HG SER A 7 -5.957 5.365 -1.779 1.00 0.00 H new ATOM 84 N CYS A 8 -4.875 1.208 1.402 1.00 0.00 N ATOM 85 CA CYS A 8 -5.393 0.169 2.277 1.00 0.00 C ATOM 86 C CYS A 8 -6.479 0.737 3.183 1.00 0.00 C ATOM 87 O CYS A 8 -6.425 0.608 4.410 1.00 0.00 O ATOM 88 CB CYS A 8 -4.256 -0.452 3.094 1.00 0.00 C ATOM 89 SG CYS A 8 -3.019 0.753 3.676 1.00 0.00 S ATOM 0 H CYS A 8 -4.098 1.739 1.794 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.839 -0.619 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.681 -0.967 3.956 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.756 -1.206 2.487 1.00 0.00 H new ATOM 94 N VAL A 9 -7.461 1.382 2.563 1.00 0.00 N ATOM 95 CA VAL A 9 -8.565 1.988 3.291 1.00 0.00 C ATOM 96 C VAL A 9 -9.430 0.919 3.944 1.00 0.00 C ATOM 97 O VAL A 9 -9.586 0.898 5.167 1.00 0.00 O ATOM 98 CB VAL A 9 -9.442 2.862 2.368 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.550 3.543 3.159 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.593 3.893 1.640 1.00 0.00 C ATOM 0 H VAL A 9 -7.513 1.498 1.551 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.131 2.625 4.062 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.905 2.212 1.626 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.154 4.153 2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.180 2.787 3.628 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.110 4.177 3.929 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.230 4.499 0.995 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.098 4.536 2.368 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.842 3.384 1.035 1.00 0.00 H new ATOM 110 N TRP A 10 -9.982 0.036 3.125 1.00 0.00 N ATOM 111 CA TRP A 10 -10.831 -1.035 3.616 1.00 0.00 C ATOM 112 C TRP A 10 -10.027 -2.309 3.848 1.00 0.00 C ATOM 113 O TRP A 10 -10.099 -2.917 4.914 1.00 0.00 O ATOM 114 CB TRP A 10 -11.959 -1.314 2.618 1.00 0.00 C ATOM 115 CG TRP A 10 -12.745 -0.093 2.240 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.446 0.808 1.257 1.00 0.00 C ATOM 117 CD2 TRP A 10 -13.952 0.368 2.851 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.402 1.793 1.215 1.00 0.00 N ATOM 119 CE2 TRP A 10 -14.337 1.546 2.185 1.00 0.00 C ATOM 120 CE3 TRP A 10 -14.747 -0.107 3.896 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -15.484 2.256 2.532 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -15.885 0.599 4.241 1.00 0.00 C ATOM 123 CH2 TRP A 10 -16.244 1.769 3.560 1.00 0.00 C ATOM 0 H TRP A 10 -9.855 0.042 2.113 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.258 -0.716 4.567 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.534 -1.755 1.717 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.636 -2.053 3.046 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.584 0.753 0.608 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.414 2.581 0.567 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -14.478 -1.009 4.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.763 3.158 2.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -16.507 0.242 5.049 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -17.139 2.298 3.852 1.00 0.00 H new ATOM 134 N ILE A 11 -9.267 -2.711 2.838 1.00 0.00 N ATOM 135 CA ILE A 11 -8.460 -3.916 2.914 1.00 0.00 C ATOM 136 C ILE A 11 -7.028 -3.647 2.459 1.00 0.00 C ATOM 137 O ILE A 11 -6.763 -2.642 1.796 1.00 0.00 O ATOM 138 CB ILE A 11 -9.079 -5.057 2.065 1.00 0.00 C ATOM 139 CG1 ILE A 11 -9.660 -4.530 0.743 1.00 0.00 C ATOM 140 CG2 ILE A 11 -10.149 -5.790 2.860 1.00 0.00 C ATOM 141 CD1 ILE A 11 -8.623 -4.234 -0.322 1.00 0.00 C ATOM 0 H ILE A 11 -9.194 -2.214 1.950 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.441 -4.230 3.958 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.280 -5.756 1.819 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.366 -5.263 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.225 -3.620 0.946 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -10.573 -6.587 2.250 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.705 -6.218 3.759 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -10.936 -5.091 3.142 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.119 -3.867 -1.221 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.930 -3.477 0.045 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.073 -5.145 -0.557 1.00 0.00 H new ATOM 153 N PRO A 12 -6.082 -4.532 2.818 1.00 0.00 N ATOM 154 CA PRO A 12 -4.676 -4.384 2.444 1.00 0.00 C ATOM 155 C PRO A 12 -4.455 -4.592 0.948 1.00 0.00 C ATOM 156 O PRO A 12 -5.139 -5.394 0.311 1.00 0.00 O ATOM 157 CB PRO A 12 -3.950 -5.473 3.243 1.00 0.00 C ATOM 158 CG PRO A 12 -4.951 -5.995 4.221 1.00 0.00 C ATOM 159 CD PRO A 12 -6.301 -5.745 3.617 1.00 0.00 C ATOM 0 HA PRO A 12 -4.312 -3.379 2.659 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.593 -6.267 2.587 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.078 -5.067 3.755 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.798 -7.059 4.404 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.856 -5.490 5.182 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.629 -6.582 3.000 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.064 -5.594 4.381 1.00 0.00 H new ATOM 167 N CYS A 13 -3.498 -3.859 0.407 1.00 0.00 N ATOM 168 CA CYS A 13 -3.159 -3.928 -1.009 1.00 0.00 C ATOM 169 C CYS A 13 -2.578 -5.289 -1.373 1.00 0.00 C ATOM 170 O CYS A 13 -1.847 -5.889 -0.582 1.00 0.00 O ATOM 171 CB CYS A 13 -2.142 -2.840 -1.328 1.00 0.00 C ATOM 172 SG CYS A 13 -2.565 -1.220 -0.612 1.00 0.00 S ATOM 0 H CYS A 13 -2.931 -3.197 0.936 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.068 -3.782 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.164 -3.148 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.056 -2.739 -2.410 1.00 0.00 H new ATOM 177 N ILE A 14 -2.884 -5.769 -2.572 1.00 0.00 N ATOM 178 CA ILE A 14 -2.361 -7.053 -3.021 1.00 0.00 C ATOM 179 C ILE A 14 -0.887 -6.924 -3.395 1.00 0.00 C ATOM 180 O ILE A 14 -0.121 -7.884 -3.298 1.00 0.00 O ATOM 181 CB ILE A 14 -3.152 -7.660 -4.211 1.00 0.00 C ATOM 182 CG1 ILE A 14 -3.152 -6.732 -5.440 1.00 0.00 C ATOM 183 CG2 ILE A 14 -4.575 -7.993 -3.782 1.00 0.00 C ATOM 184 CD1 ILE A 14 -4.192 -5.629 -5.401 1.00 0.00 C ATOM 0 H ILE A 14 -3.486 -5.294 -3.245 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.477 -7.739 -2.182 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.648 -8.580 -4.508 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.165 -6.279 -5.536 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.315 -7.335 -6.333 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.119 -8.418 -4.625 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.549 -8.715 -2.966 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -5.076 -7.085 -3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.117 -5.027 -6.306 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.187 -6.069 -5.339 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.020 -4.997 -4.530 1.00 0.00 H new ATOM 196 N SER A 15 -0.495 -5.723 -3.810 1.00 0.00 N ATOM 197 CA SER A 15 0.883 -5.444 -4.195 1.00 0.00 C ATOM 198 C SER A 15 1.833 -5.514 -2.998 1.00 0.00 C ATOM 199 O SER A 15 3.049 -5.504 -3.165 1.00 0.00 O ATOM 200 CB SER A 15 0.968 -4.069 -4.851 1.00 0.00 C ATOM 201 OG SER A 15 0.252 -3.109 -4.097 1.00 0.00 O ATOM 0 H SER A 15 -1.120 -4.921 -3.888 1.00 0.00 H new ATOM 0 HA SER A 15 1.193 -6.210 -4.906 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.011 -3.766 -4.938 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.565 -4.118 -5.863 1.00 0.00 H new ATOM 0 HG SER A 15 -0.315 -2.579 -4.696 1.00 0.00 H new ATOM 207 N SER A 16 1.277 -5.579 -1.793 1.00 0.00 N ATOM 208 CA SER A 16 2.084 -5.649 -0.577 1.00 0.00 C ATOM 209 C SER A 16 3.101 -6.793 -0.644 1.00 0.00 C ATOM 210 O SER A 16 4.197 -6.699 -0.094 1.00 0.00 O ATOM 211 CB SER A 16 1.182 -5.823 0.645 1.00 0.00 C ATOM 212 OG SER A 16 0.185 -4.814 0.689 1.00 0.00 O ATOM 0 H SER A 16 0.270 -5.585 -1.631 1.00 0.00 H new ATOM 0 HA SER A 16 2.635 -4.713 -0.489 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.710 -6.805 0.616 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.783 -5.785 1.553 1.00 0.00 H new ATOM 0 HG SER A 16 -0.671 -5.187 0.391 1.00 0.00 H new ATOM 218 N ALA A 17 2.726 -7.868 -1.324 1.00 0.00 N ATOM 219 CA ALA A 17 3.587 -9.036 -1.465 1.00 0.00 C ATOM 220 C ALA A 17 4.894 -8.728 -2.197 1.00 0.00 C ATOM 221 O ALA A 17 5.913 -9.366 -1.947 1.00 0.00 O ATOM 222 CB ALA A 17 2.838 -10.152 -2.176 1.00 0.00 C ATOM 0 H ALA A 17 1.823 -7.956 -1.791 1.00 0.00 H new ATOM 0 HA ALA A 17 3.858 -9.354 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.489 -11.020 -2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.956 -10.425 -1.597 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.531 -9.812 -3.165 1.00 0.00 H new ATOM 228 N ILE A 18 4.862 -7.775 -3.117 1.00 0.00 N ATOM 229 CA ILE A 18 6.051 -7.434 -3.886 1.00 0.00 C ATOM 230 C ILE A 18 6.894 -6.345 -3.217 1.00 0.00 C ATOM 231 O ILE A 18 7.887 -5.886 -3.791 1.00 0.00 O ATOM 232 CB ILE A 18 5.695 -6.997 -5.324 1.00 0.00 C ATOM 233 CG1 ILE A 18 4.951 -5.659 -5.327 1.00 0.00 C ATOM 234 CG2 ILE A 18 4.867 -8.075 -6.012 1.00 0.00 C ATOM 235 CD1 ILE A 18 4.619 -5.145 -6.711 1.00 0.00 C ATOM 0 H ILE A 18 4.033 -7.228 -3.348 1.00 0.00 H new ATOM 0 HA ILE A 18 6.646 -8.346 -3.927 1.00 0.00 H new ATOM 0 HB ILE A 18 6.623 -6.862 -5.879 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.027 -5.767 -4.759 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.558 -4.916 -4.810 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.622 -7.755 -7.025 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.438 -9.002 -6.052 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.947 -8.240 -5.452 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.093 -4.194 -6.629 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.540 -5.003 -7.277 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.985 -5.867 -7.225 1.00 0.00 H new ATOM 247 N GLY A 19 6.523 -5.936 -2.010 1.00 0.00 N ATOM 248 CA GLY A 19 7.299 -4.919 -1.322 1.00 0.00 C ATOM 249 C GLY A 19 6.456 -3.808 -0.730 1.00 0.00 C ATOM 250 O GLY A 19 6.910 -3.086 0.159 1.00 0.00 O ATOM 0 H GLY A 19 5.711 -6.284 -1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.875 -5.390 -0.525 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.016 -4.487 -2.020 1.00 0.00 H new ATOM 254 N CYS A 20 5.239 -3.652 -1.230 1.00 0.00 N ATOM 255 CA CYS A 20 4.349 -2.609 -0.743 1.00 0.00 C ATOM 256 C CYS A 20 3.946 -2.865 0.705 1.00 0.00 C ATOM 257 O CYS A 20 3.846 -4.005 1.145 1.00 0.00 O ATOM 258 CB CYS A 20 3.109 -2.504 -1.627 1.00 0.00 C ATOM 259 SG CYS A 20 3.478 -2.048 -3.350 1.00 0.00 S ATOM 0 H CYS A 20 4.846 -4.233 -1.971 1.00 0.00 H new ATOM 0 HA CYS A 20 4.888 -1.663 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.584 -3.459 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.431 -1.764 -1.201 1.00 0.00 H new ATOM 264 N SER A 21 3.728 -1.796 1.442 1.00 0.00 N ATOM 265 CA SER A 21 3.348 -1.902 2.836 1.00 0.00 C ATOM 266 C SER A 21 2.351 -0.811 3.201 1.00 0.00 C ATOM 267 O SER A 21 2.544 0.357 2.857 1.00 0.00 O ATOM 268 CB SER A 21 4.595 -1.813 3.719 1.00 0.00 C ATOM 269 OG SER A 21 5.413 -0.715 3.337 1.00 0.00 O ATOM 0 H SER A 21 3.808 -0.839 1.097 1.00 0.00 H new ATOM 0 HA SER A 21 2.868 -2.866 3.002 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.299 -1.705 4.762 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.165 -2.739 3.644 1.00 0.00 H new ATOM 0 HG SER A 21 4.851 -0.001 2.969 1.00 0.00 H new ATOM 275 N CYS A 22 1.285 -1.205 3.884 1.00 0.00 N ATOM 276 CA CYS A 22 0.240 -0.276 4.295 1.00 0.00 C ATOM 277 C CYS A 22 0.783 0.753 5.284 1.00 0.00 C ATOM 278 O CYS A 22 1.333 0.396 6.327 1.00 0.00 O ATOM 279 CB CYS A 22 -0.924 -1.051 4.924 1.00 0.00 C ATOM 280 SG CYS A 22 -2.343 -0.019 5.425 1.00 0.00 S ATOM 0 H CYS A 22 1.120 -2.171 4.168 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.116 0.257 3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.270 -1.801 4.213 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.555 -1.588 5.798 1.00 0.00 H new ATOM 285 N LYS A 23 0.630 2.026 4.943 1.00 0.00 N ATOM 286 CA LYS A 23 1.094 3.123 5.785 1.00 0.00 C ATOM 287 C LYS A 23 0.126 4.291 5.677 1.00 0.00 C ATOM 288 O LYS A 23 -0.034 4.869 4.606 1.00 0.00 O ATOM 289 CB LYS A 23 2.500 3.570 5.367 1.00 0.00 C ATOM 290 CG LYS A 23 3.597 2.597 5.765 1.00 0.00 C ATOM 291 CD LYS A 23 4.942 2.994 5.181 1.00 0.00 C ATOM 292 CE LYS A 23 6.066 2.144 5.753 1.00 0.00 C ATOM 293 NZ LYS A 23 5.784 0.687 5.631 1.00 0.00 N ATOM 0 H LYS A 23 0.182 2.328 4.078 1.00 0.00 H new ATOM 0 HA LYS A 23 1.136 2.778 6.818 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.522 3.705 4.286 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.710 4.542 5.814 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.670 2.556 6.852 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.335 1.595 5.426 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.916 2.885 4.097 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.136 4.046 5.391 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.996 2.377 5.235 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.214 2.398 6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.643 0.147 5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.025 0.424 6.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.486 0.471 4.658 1.00 0.00 H new ATOM 307 N SER A 24 -0.526 4.622 6.788 1.00 0.00 N ATOM 308 CA SER A 24 -1.493 5.713 6.822 1.00 0.00 C ATOM 309 C SER A 24 -2.595 5.484 5.785 1.00 0.00 C ATOM 310 O SER A 24 -3.052 6.416 5.125 1.00 0.00 O ATOM 311 CB SER A 24 -0.785 7.043 6.580 1.00 0.00 C ATOM 312 OG SER A 24 0.228 7.261 7.549 1.00 0.00 O ATOM 0 H SER A 24 -0.400 4.146 7.682 1.00 0.00 H new ATOM 0 HA SER A 24 -1.959 5.743 7.807 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.347 7.050 5.582 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.509 7.857 6.616 1.00 0.00 H new ATOM 0 HG SER A 24 0.670 8.118 7.374 1.00 0.00 H new ATOM 318 N LYS A 25 -2.996 4.216 5.656 1.00 0.00 N ATOM 319 CA LYS A 25 -4.032 3.788 4.711 1.00 0.00 C ATOM 320 C LYS A 25 -3.557 3.872 3.260 1.00 0.00 C ATOM 321 O LYS A 25 -4.352 3.743 2.332 1.00 0.00 O ATOM 322 CB LYS A 25 -5.330 4.581 4.904 1.00 0.00 C ATOM 323 CG LYS A 25 -6.441 3.779 5.566 1.00 0.00 C ATOM 324 CD LYS A 25 -6.053 3.300 6.957 1.00 0.00 C ATOM 325 CE LYS A 25 -7.166 2.479 7.597 1.00 0.00 C ATOM 326 NZ LYS A 25 -7.454 1.227 6.840 1.00 0.00 N ATOM 0 H LYS A 25 -2.608 3.452 6.209 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.239 2.740 4.928 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.120 5.463 5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.678 4.935 3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.340 4.392 5.632 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.687 2.919 4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.146 2.699 6.896 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.825 4.159 7.588 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.886 2.226 8.620 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.072 3.082 7.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.390 1.299 6.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.729 1.090 6.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.444 0.417 7.492 1.00 0.00 H new ATOM 340 N VAL A 26 -2.256 4.038 3.072 1.00 0.00 N ATOM 341 CA VAL A 26 -1.671 4.090 1.740 1.00 0.00 C ATOM 342 C VAL A 26 -0.495 3.126 1.675 1.00 0.00 C ATOM 343 O VAL A 26 0.377 3.147 2.533 1.00 0.00 O ATOM 344 CB VAL A 26 -1.165 5.504 1.371 1.00 0.00 C ATOM 345 CG1 VAL A 26 -0.763 5.565 -0.096 1.00 0.00 C ATOM 346 CG2 VAL A 26 -2.205 6.567 1.683 1.00 0.00 C ATOM 0 H VAL A 26 -1.582 4.140 3.830 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.452 3.816 1.031 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.286 5.709 1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.410 6.568 -0.335 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.033 4.845 -0.285 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.624 5.325 -0.720 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.815 7.548 1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.113 6.366 1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.434 6.550 2.749 1.00 0.00 H new ATOM 356 N CYS A 27 -0.468 2.274 0.676 1.00 0.00 N ATOM 357 CA CYS A 27 0.618 1.319 0.542 1.00 0.00 C ATOM 358 C CYS A 27 1.820 1.950 -0.150 1.00 0.00 C ATOM 359 O CYS A 27 1.705 2.487 -1.250 1.00 0.00 O ATOM 360 CB CYS A 27 0.141 0.082 -0.213 1.00 0.00 C ATOM 361 SG CYS A 27 -1.079 -0.896 0.723 1.00 0.00 S ATOM 0 H CYS A 27 -1.179 2.219 -0.054 1.00 0.00 H new ATOM 0 HA CYS A 27 0.934 1.015 1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.299 0.389 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.000 -0.547 -0.448 1.00 0.00 H new ATOM 366 N TYR A 28 2.971 1.882 0.507 1.00 0.00 N ATOM 367 CA TYR A 28 4.204 2.435 -0.023 1.00 0.00 C ATOM 368 C TYR A 28 5.199 1.321 -0.292 1.00 0.00 C ATOM 369 O TYR A 28 5.203 0.299 0.396 1.00 0.00 O ATOM 370 CB TYR A 28 4.842 3.418 0.955 1.00 0.00 C ATOM 371 CG TYR A 28 4.074 4.704 1.192 1.00 0.00 C ATOM 372 CD1 TYR A 28 2.804 4.707 1.743 1.00 0.00 C ATOM 373 CD2 TYR A 28 4.646 5.922 0.880 1.00 0.00 C ATOM 374 CE1 TYR A 28 2.127 5.888 1.977 1.00 0.00 C ATOM 375 CE2 TYR A 28 3.978 7.110 1.105 1.00 0.00 C ATOM 376 CZ TYR A 28 2.718 7.087 1.656 1.00 0.00 C ATOM 377 OH TYR A 28 2.047 8.265 1.885 1.00 0.00 O ATOM 0 H TYR A 28 3.073 1.442 1.421 1.00 0.00 H new ATOM 0 HA TYR A 28 3.954 2.959 -0.945 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.975 2.914 1.913 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.836 3.673 0.588 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.334 3.768 1.995 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.637 5.946 0.451 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.138 5.870 2.410 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.442 8.051 0.850 1.00 0.00 H new ATOM 0 HH TYR A 28 2.605 9.020 1.603 1.00 0.00 H new ATOM 387 N ARG A 29 6.052 1.540 -1.268 1.00 0.00 N ATOM 388 CA ARG A 29 7.081 0.583 -1.632 1.00 0.00 C ATOM 389 C ARG A 29 8.414 1.306 -1.697 1.00 0.00 C ATOM 390 O ARG A 29 8.621 2.152 -2.565 1.00 0.00 O ATOM 391 CB ARG A 29 6.770 -0.049 -2.988 1.00 0.00 C ATOM 392 CG ARG A 29 7.592 -1.287 -3.296 1.00 0.00 C ATOM 393 CD ARG A 29 7.357 -1.758 -4.722 1.00 0.00 C ATOM 394 NE ARG A 29 7.934 -3.079 -4.974 1.00 0.00 N ATOM 395 CZ ARG A 29 8.039 -3.628 -6.184 1.00 0.00 C ATOM 396 NH1 ARG A 29 7.656 -2.948 -7.261 1.00 0.00 N ATOM 397 NH2 ARG A 29 8.524 -4.857 -6.314 1.00 0.00 N ATOM 0 H ARG A 29 6.054 2.388 -1.835 1.00 0.00 H new ATOM 0 HA ARG A 29 7.119 -0.210 -0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.712 -0.310 -3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.940 0.691 -3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.650 -1.070 -3.151 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.331 -2.083 -2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.286 -1.788 -4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.789 -1.037 -5.416 1.00 0.00 H new ATOM 0 HE ARG A 29 8.277 -3.612 -4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.281 -2.005 -7.162 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.737 -3.370 -8.186 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.816 -5.380 -5.488 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.605 -5.278 -7.239 1.00 0.00 H new ATOM 411 N ASN A 30 9.300 0.984 -0.762 1.00 0.00 N ATOM 412 CA ASN A 30 10.619 1.614 -0.688 1.00 0.00 C ATOM 413 C ASN A 30 10.471 3.134 -0.546 1.00 0.00 C ATOM 414 O ASN A 30 11.307 3.903 -1.011 1.00 0.00 O ATOM 415 CB ASN A 30 11.453 1.259 -1.931 1.00 0.00 C ATOM 416 CG ASN A 30 12.954 1.456 -1.746 1.00 0.00 C ATOM 417 OD1 ASN A 30 13.378 1.873 -0.560 1.00 0.00 O flip ATOM 418 ND2 ASN A 30 13.731 1.223 -2.667 1.00 0.00 N flip ATOM 0 H ASN A 30 9.130 0.286 -0.038 1.00 0.00 H new ATOM 0 HA ASN A 30 11.142 1.236 0.191 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.263 0.220 -2.199 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.117 1.870 -2.769 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.374 0.904 -3.567 1.00 0.00 H new ATOM 0 HD22 ASN A 30 14.734 1.349 -2.532 1.00 0.00 H new TER 425 ASN A 30