USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 226 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 Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0383 X(o=-0.038,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0604 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.568 -13.634 5.780 1.00 0.00 N HETATM 2 CA PCA A 1 5.142 -12.619 4.896 1.00 0.00 C HETATM 3 CB PCA A 1 4.026 -12.467 3.847 1.00 0.00 C HETATM 4 CG PCA A 1 2.912 -13.339 4.152 1.00 0.00 C HETATM 5 CD PCA A 1 3.338 -14.075 5.424 1.00 0.00 C HETATM 6 OE PCA A 1 2.659 -14.920 6.007 1.00 0.00 O HETATM 7 C PCA A 1 5.413 -11.302 5.625 1.00 0.00 C HETATM 8 O PCA A 1 4.941 -11.094 6.748 1.00 0.00 O HETATM 0 H2 PCA A 1 4.401 -14.509 5.242 1.00 0.00 H new HETATM 0 HA PCA A 1 6.113 -12.894 4.484 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.686 -11.432 3.818 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.417 -12.702 2.857 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.995 -12.771 4.310 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.718 -14.036 3.336 1.00 0.00 H new ATOM 15 N ASP A 2 6.177 -10.420 4.971 1.00 0.00 N ATOM 16 CA ASP A 2 6.526 -9.116 5.532 1.00 0.00 C ATOM 17 C ASP A 2 5.786 -7.997 4.793 1.00 0.00 C ATOM 18 O ASP A 2 6.218 -7.533 3.731 1.00 0.00 O ATOM 19 CB ASP A 2 8.057 -8.893 5.514 1.00 0.00 C ATOM 20 CG ASP A 2 8.701 -9.145 4.156 1.00 0.00 C ATOM 21 OD1 ASP A 2 8.793 -8.190 3.356 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.112 -10.295 3.899 1.00 0.00 O ATOM 0 H ASP A 2 6.567 -10.591 4.044 1.00 0.00 H new ATOM 0 HA ASP A 2 6.208 -9.095 6.574 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.269 -7.869 5.821 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.519 -9.549 6.252 1.00 0.00 H new ATOM 27 N CYS A 3 4.650 -7.593 5.368 1.00 0.00 N ATOM 28 CA CYS A 3 3.809 -6.535 4.804 1.00 0.00 C ATOM 29 C CYS A 3 4.331 -5.134 5.164 1.00 0.00 C ATOM 30 O CYS A 3 4.923 -4.951 6.231 1.00 0.00 O ATOM 31 CB CYS A 3 2.370 -6.680 5.299 1.00 0.00 C ATOM 32 SG CYS A 3 1.577 -8.261 4.863 1.00 0.00 S ATOM 0 H CYS A 3 4.288 -7.989 6.236 1.00 0.00 H new ATOM 0 HA CYS A 3 3.841 -6.643 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.359 -6.570 6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.774 -5.864 4.890 1.00 0.00 H new ATOM 37 N PRO A 4 4.113 -4.126 4.270 1.00 0.00 N ATOM 38 CA PRO A 4 4.554 -2.730 4.495 1.00 0.00 C ATOM 39 C PRO A 4 3.776 -2.019 5.613 1.00 0.00 C ATOM 40 O PRO A 4 2.709 -2.482 6.027 1.00 0.00 O ATOM 41 CB PRO A 4 4.273 -2.052 3.145 1.00 0.00 C ATOM 42 CG PRO A 4 3.196 -2.865 2.513 1.00 0.00 C ATOM 43 CD PRO A 4 3.445 -4.277 2.953 1.00 0.00 C ATOM 0 HA PRO A 4 5.595 -2.689 4.815 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.956 -1.018 3.283 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.167 -2.031 2.522 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.210 -2.524 2.830 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.228 -2.782 1.427 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.515 -4.839 3.038 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.076 -4.812 2.243 1.00 0.00 H new ATOM 51 N GLY A 5 4.330 -0.896 6.087 1.00 0.00 N ATOM 52 CA GLY A 5 3.688 -0.114 7.136 1.00 0.00 C ATOM 53 C GLY A 5 3.050 1.151 6.592 1.00 0.00 C ATOM 54 O GLY A 5 2.821 1.261 5.386 1.00 0.00 O ATOM 0 H GLY A 5 5.217 -0.515 5.759 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.928 -0.721 7.627 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.425 0.149 7.895 1.00 0.00 H new ATOM 58 N GLU A 6 2.771 2.113 7.486 1.00 0.00 N ATOM 59 CA GLU A 6 2.156 3.391 7.100 1.00 0.00 C ATOM 60 C GLU A 6 3.200 4.342 6.498 1.00 0.00 C ATOM 61 O GLU A 6 4.205 4.665 7.140 1.00 0.00 O ATOM 62 CB GLU A 6 1.473 4.035 8.318 1.00 0.00 C ATOM 63 CG GLU A 6 0.490 5.152 7.976 1.00 0.00 C ATOM 64 CD GLU A 6 -0.135 5.777 9.208 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.166 5.256 9.681 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.409 6.788 9.701 1.00 0.00 O ATOM 0 H GLU A 6 2.963 2.028 8.484 1.00 0.00 H new ATOM 0 HA GLU A 6 1.402 3.197 6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.944 3.261 8.874 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.241 4.434 8.980 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.007 5.923 7.404 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.297 4.754 7.336 1.00 0.00 H new ATOM 73 N GLY A 7 2.942 4.774 5.257 1.00 0.00 N ATOM 74 CA GLY A 7 3.849 5.680 4.561 1.00 0.00 C ATOM 75 C GLY A 7 4.865 4.951 3.696 1.00 0.00 C ATOM 76 O GLY A 7 5.998 5.417 3.539 1.00 0.00 O ATOM 0 H GLY A 7 2.116 4.509 4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.268 6.359 3.936 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.375 6.292 5.293 1.00 0.00 H new ATOM 80 N GLU A 8 4.453 3.807 3.139 1.00 0.00 N ATOM 81 CA GLU A 8 5.317 2.994 2.284 1.00 0.00 C ATOM 82 C GLU A 8 4.616 2.684 0.957 1.00 0.00 C ATOM 83 O GLU A 8 3.398 2.852 0.837 1.00 0.00 O ATOM 84 CB GLU A 8 5.700 1.695 3.009 1.00 0.00 C ATOM 85 CG GLU A 8 7.080 1.167 2.642 1.00 0.00 C ATOM 86 CD GLU A 8 7.429 -0.113 3.376 1.00 0.00 C ATOM 87 OE1 GLU A 8 7.920 -0.026 4.521 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.211 -1.202 2.805 1.00 0.00 O ATOM 0 H GLU A 8 3.517 3.423 3.268 1.00 0.00 H new ATOM 0 HA GLU A 8 6.227 3.554 2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.662 1.866 4.085 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.957 0.931 2.781 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.123 0.988 1.568 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.828 1.927 2.869 1.00 0.00 H new ATOM 95 N GLN A 9 5.395 2.222 -0.034 1.00 0.00 N ATOM 96 CA GLN A 9 4.865 1.892 -1.361 1.00 0.00 C ATOM 97 C GLN A 9 4.215 0.504 -1.379 1.00 0.00 C ATOM 98 O GLN A 9 4.812 -0.479 -0.929 1.00 0.00 O ATOM 99 CB GLN A 9 5.987 1.965 -2.407 1.00 0.00 C ATOM 100 CG GLN A 9 5.493 2.084 -3.846 1.00 0.00 C ATOM 101 CD GLN A 9 6.626 2.075 -4.854 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.161 3.123 -5.213 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.997 0.886 -5.315 1.00 0.00 N ATOM 0 H GLN A 9 6.399 2.069 0.063 1.00 0.00 H new ATOM 0 HA GLN A 9 4.094 2.623 -1.606 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.624 2.820 -2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.608 1.073 -2.320 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.813 1.260 -4.062 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.922 3.006 -3.955 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.525 0.043 -4.989 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.754 0.816 -5.995 1.00 0.00 H new ATOM 112 N CYS A 10 2.988 0.452 -1.903 1.00 0.00 N ATOM 113 CA CYS A 10 2.233 -0.794 -2.011 1.00 0.00 C ATOM 114 C CYS A 10 1.837 -1.052 -3.461 1.00 0.00 C ATOM 115 O CYS A 10 1.187 -0.214 -4.092 1.00 0.00 O ATOM 116 CB CYS A 10 0.986 -0.742 -1.122 1.00 0.00 C ATOM 117 SG CYS A 10 0.027 0.803 -1.272 1.00 0.00 S ATOM 0 H CYS A 10 2.494 1.269 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 10 2.868 -1.613 -1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.340 -1.584 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.288 -0.870 -0.083 1.00 0.00 H new ATOM 122 N ASP A 11 2.234 -2.218 -3.981 1.00 0.00 N ATOM 123 CA ASP A 11 1.933 -2.587 -5.368 1.00 0.00 C ATOM 124 C ASP A 11 0.766 -3.575 -5.442 1.00 0.00 C ATOM 125 O ASP A 11 0.473 -4.281 -4.472 1.00 0.00 O ATOM 126 CB ASP A 11 3.181 -3.149 -6.083 1.00 0.00 C ATOM 127 CG ASP A 11 3.866 -4.288 -5.340 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.265 -5.379 -5.243 1.00 0.00 O ATOM 129 OD2 ASP A 11 5.001 -4.086 -4.862 1.00 0.00 O ATOM 0 H ASP A 11 2.763 -2.921 -3.464 1.00 0.00 H new ATOM 0 HA ASP A 11 1.632 -1.678 -5.889 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.892 -3.499 -7.074 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.898 -2.341 -6.227 1.00 0.00 H new ATOM 134 N VAL A 12 0.111 -3.610 -6.609 1.00 0.00 N ATOM 135 CA VAL A 12 -1.040 -4.495 -6.851 1.00 0.00 C ATOM 136 C VAL A 12 -0.605 -5.905 -7.308 1.00 0.00 C ATOM 137 O VAL A 12 -1.419 -6.677 -7.829 1.00 0.00 O ATOM 138 CB VAL A 12 -2.035 -3.880 -7.890 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.832 -2.748 -7.260 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.324 -3.383 -9.155 1.00 0.00 C ATOM 0 H VAL A 12 0.361 -3.030 -7.410 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.554 -4.593 -5.895 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.715 -4.678 -8.190 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.519 -2.332 -7.997 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.399 -3.131 -6.411 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.150 -1.969 -6.919 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.058 -2.965 -9.844 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.599 -2.614 -8.887 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.809 -4.216 -9.634 1.00 0.00 H new ATOM 150 N GLU A 13 0.676 -6.235 -7.087 1.00 0.00 N ATOM 151 CA GLU A 13 1.220 -7.536 -7.481 1.00 0.00 C ATOM 152 C GLU A 13 1.321 -8.492 -6.290 1.00 0.00 C ATOM 153 O GLU A 13 0.637 -9.520 -6.267 1.00 0.00 O ATOM 154 CB GLU A 13 2.591 -7.370 -8.154 1.00 0.00 C ATOM 155 CG GLU A 13 2.522 -6.794 -9.561 1.00 0.00 C ATOM 156 CD GLU A 13 3.890 -6.644 -10.197 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.508 -5.570 -10.031 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.344 -7.599 -10.861 1.00 0.00 O ATOM 0 H GLU A 13 1.352 -5.617 -6.638 1.00 0.00 H new ATOM 0 HA GLU A 13 0.528 -7.975 -8.200 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.212 -6.721 -7.536 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.085 -8.341 -8.193 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.904 -7.441 -10.184 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.032 -5.821 -9.528 1.00 0.00 H new ATOM 165 N PHE A 14 2.173 -8.155 -5.301 1.00 0.00 N ATOM 166 CA PHE A 14 2.365 -9.010 -4.118 1.00 0.00 C ATOM 167 C PHE A 14 2.751 -8.207 -2.863 1.00 0.00 C ATOM 168 O PHE A 14 2.992 -8.796 -1.802 1.00 0.00 O ATOM 169 CB PHE A 14 3.445 -10.069 -4.409 1.00 0.00 C ATOM 170 CG PHE A 14 3.225 -11.367 -3.686 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.434 -12.357 -4.244 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.807 -11.593 -2.452 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.227 -13.552 -3.581 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.605 -12.784 -1.782 1.00 0.00 C ATOM 175 CZ PHE A 14 2.814 -13.765 -2.347 1.00 0.00 C ATOM 0 H PHE A 14 2.734 -7.303 -5.300 1.00 0.00 H new ATOM 0 HA PHE A 14 1.410 -9.493 -3.912 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.474 -10.261 -5.482 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.419 -9.668 -4.130 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.974 -12.194 -5.207 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.427 -10.829 -2.007 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.608 -14.318 -4.026 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.065 -12.948 -0.818 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.654 -14.697 -1.826 1.00 0.00 H new ATOM 185 N ASN A 15 2.791 -6.872 -2.972 1.00 0.00 N ATOM 186 CA ASN A 15 3.160 -6.026 -1.834 1.00 0.00 C ATOM 187 C ASN A 15 2.036 -5.021 -1.473 1.00 0.00 C ATOM 188 O ASN A 15 2.176 -3.812 -1.713 1.00 0.00 O ATOM 189 CB ASN A 15 4.485 -5.302 -2.126 1.00 0.00 C ATOM 190 CG ASN A 15 5.234 -4.912 -0.863 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.050 -5.677 -0.349 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.958 -3.714 -0.358 1.00 0.00 N ATOM 0 H ASN A 15 2.575 -6.361 -3.828 1.00 0.00 H new ATOM 0 HA ASN A 15 3.297 -6.668 -0.964 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.119 -5.946 -2.735 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.283 -4.407 -2.714 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.430 -3.396 0.489 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.274 -3.112 -0.817 1.00 0.00 H new ATOM 199 N PRO A 16 0.884 -5.509 -0.916 1.00 0.00 N ATOM 200 CA PRO A 16 -0.230 -4.654 -0.495 1.00 0.00 C ATOM 201 C PRO A 16 -0.130 -4.269 0.990 1.00 0.00 C ATOM 202 O PRO A 16 0.710 -4.814 1.713 1.00 0.00 O ATOM 203 CB PRO A 16 -1.461 -5.549 -0.739 1.00 0.00 C ATOM 204 CG PRO A 16 -0.944 -6.948 -0.962 1.00 0.00 C ATOM 205 CD PRO A 16 0.539 -6.927 -0.693 1.00 0.00 C ATOM 0 HA PRO A 16 -0.257 -3.707 -1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.137 -5.518 0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.025 -5.203 -1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.445 -7.653 -0.298 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.145 -7.274 -1.983 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.772 -7.246 0.323 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.083 -7.588 -1.368 1.00 0.00 H new ATOM 213 N CYS A 17 -0.989 -3.341 1.443 1.00 0.00 N ATOM 214 CA CYS A 17 -0.990 -2.915 2.848 1.00 0.00 C ATOM 215 C CYS A 17 -1.861 -3.859 3.691 1.00 0.00 C ATOM 216 O CYS A 17 -3.095 -3.829 3.601 1.00 0.00 O ATOM 217 CB CYS A 17 -1.488 -1.465 2.988 1.00 0.00 C ATOM 218 SG CYS A 17 -0.776 -0.292 1.784 1.00 0.00 S ATOM 0 H CYS A 17 -1.685 -2.876 0.861 1.00 0.00 H new ATOM 0 HA CYS A 17 0.036 -2.958 3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.573 -1.457 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.261 -1.113 3.994 1.00 0.00 H new ATOM 223 N CYS A 18 -1.202 -4.710 4.494 1.00 0.00 N ATOM 224 CA CYS A 18 -1.897 -5.676 5.359 1.00 0.00 C ATOM 225 C CYS A 18 -2.443 -5.024 6.649 1.00 0.00 C ATOM 226 O CYS A 18 -3.559 -5.357 7.058 1.00 0.00 O ATOM 227 CB CYS A 18 -0.983 -6.853 5.713 1.00 0.00 C ATOM 228 SG CYS A 18 -0.287 -7.716 4.265 1.00 0.00 S ATOM 0 H CYS A 18 -0.185 -4.748 4.562 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.750 -6.046 4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.164 -6.490 6.334 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.545 -7.568 6.313 1.00 0.00 H new ATOM 233 N PRO A 19 -1.689 -4.086 7.326 1.00 0.00 N ATOM 234 CA PRO A 19 -2.175 -3.417 8.557 1.00 0.00 C ATOM 235 C PRO A 19 -3.347 -2.449 8.251 1.00 0.00 C ATOM 236 O PRO A 19 -3.769 -2.378 7.093 1.00 0.00 O ATOM 237 CB PRO A 19 -0.931 -2.660 9.073 1.00 0.00 C ATOM 238 CG PRO A 19 0.225 -3.198 8.305 1.00 0.00 C ATOM 239 CD PRO A 19 -0.331 -3.600 6.977 1.00 0.00 C ATOM 0 HA PRO A 19 -2.574 -4.118 9.290 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.036 -1.586 8.919 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.795 -2.816 10.143 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.006 -2.446 8.192 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.674 -4.049 8.817 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.367 -2.761 6.282 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.269 -4.378 6.506 1.00 0.00 H new ATOM 247 N PRO A 20 -3.922 -1.704 9.263 1.00 0.00 N ATOM 248 CA PRO A 20 -5.054 -0.766 9.026 1.00 0.00 C ATOM 249 C PRO A 20 -4.705 0.451 8.135 1.00 0.00 C ATOM 250 O PRO A 20 -4.917 1.607 8.522 1.00 0.00 O ATOM 251 CB PRO A 20 -5.447 -0.311 10.448 1.00 0.00 C ATOM 252 CG PRO A 20 -4.835 -1.305 11.369 1.00 0.00 C ATOM 253 CD PRO A 20 -3.567 -1.739 10.703 1.00 0.00 C ATOM 0 HA PRO A 20 -5.854 -1.259 8.474 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.078 0.694 10.654 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.530 -0.283 10.565 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.634 -0.864 12.345 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.502 -2.151 11.533 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.740 -1.067 10.932 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.265 -2.737 11.021 1.00 0.00 H new ATOM 261 N LEU A 21 -4.185 0.169 6.933 1.00 0.00 N ATOM 262 CA LEU A 21 -3.831 1.207 5.960 1.00 0.00 C ATOM 263 C LEU A 21 -4.353 0.833 4.575 1.00 0.00 C ATOM 264 O LEU A 21 -4.573 -0.347 4.282 1.00 0.00 O ATOM 265 CB LEU A 21 -2.303 1.431 5.893 1.00 0.00 C ATOM 266 CG LEU A 21 -1.588 1.976 7.157 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.352 3.118 7.825 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.312 0.857 8.149 1.00 0.00 C ATOM 0 H LEU A 21 -3.999 -0.781 6.610 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.297 2.136 6.290 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.838 0.481 5.631 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.103 2.121 5.073 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.637 2.390 6.822 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.803 3.458 8.703 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.459 3.944 7.122 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.339 2.768 8.127 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.810 1.264 9.027 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.253 0.397 8.450 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.674 0.106 7.682 1.00 0.00 H new ATOM 280 N THR A 22 -4.543 1.850 3.733 1.00 0.00 N ATOM 281 CA THR A 22 -5.043 1.659 2.371 1.00 0.00 C ATOM 282 C THR A 22 -3.959 1.996 1.341 1.00 0.00 C ATOM 283 O THR A 22 -3.002 2.706 1.650 1.00 0.00 O ATOM 284 CB THR A 22 -6.331 2.498 2.114 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.772 2.343 0.758 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.131 3.982 2.418 1.00 0.00 C ATOM 0 H THR A 22 -4.356 2.823 3.974 1.00 0.00 H new ATOM 0 HA THR A 22 -5.306 0.607 2.260 1.00 0.00 H new ATOM 0 HB THR A 22 -7.092 2.118 2.795 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.582 2.875 0.615 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.058 4.522 2.223 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.853 4.105 3.465 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.339 4.380 1.784 1.00 0.00 H new ATOM 294 N CYS A 23 -4.128 1.486 0.120 1.00 0.00 N ATOM 295 CA CYS A 23 -3.169 1.723 -0.955 1.00 0.00 C ATOM 296 C CYS A 23 -3.646 2.850 -1.876 1.00 0.00 C ATOM 297 O CYS A 23 -4.571 2.668 -2.678 1.00 0.00 O ATOM 298 CB CYS A 23 -2.947 0.432 -1.747 1.00 0.00 C ATOM 299 SG CYS A 23 -1.379 0.384 -2.677 1.00 0.00 S ATOM 0 H CYS A 23 -4.923 0.905 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.221 2.034 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.974 -0.412 -1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.774 0.300 -2.445 1.00 0.00 H new ATOM 304 N ILE A 24 -3.015 4.021 -1.734 1.00 0.00 N ATOM 305 CA ILE A 24 -3.349 5.196 -2.539 1.00 0.00 C ATOM 306 C ILE A 24 -2.070 5.792 -3.154 1.00 0.00 C ATOM 307 O ILE A 24 -1.110 6.057 -2.426 1.00 0.00 O ATOM 308 CB ILE A 24 -4.092 6.301 -1.724 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.229 5.688 -0.884 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.641 7.388 -2.662 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.804 6.615 0.175 1.00 0.00 C ATOM 0 H ILE A 24 -2.264 4.178 -1.062 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.028 4.857 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.375 6.762 -1.044 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.032 5.380 -1.553 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.857 4.787 -0.396 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.155 8.149 -2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.817 7.847 -3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.340 6.940 -3.368 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.598 6.100 0.717 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.017 6.904 0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.210 7.506 -0.303 1.00 0.00 H new ATOM 323 N PRO A 25 -2.040 6.021 -4.502 1.00 0.00 N ATOM 324 CA PRO A 25 -3.167 5.727 -5.425 1.00 0.00 C ATOM 325 C PRO A 25 -3.425 4.219 -5.625 1.00 0.00 C ATOM 326 O PRO A 25 -4.562 3.761 -5.477 1.00 0.00 O ATOM 327 CB PRO A 25 -2.731 6.392 -6.740 1.00 0.00 C ATOM 328 CG PRO A 25 -1.243 6.460 -6.667 1.00 0.00 C ATOM 329 CD PRO A 25 -0.912 6.662 -5.214 1.00 0.00 C ATOM 0 HA PRO A 25 -4.112 6.102 -5.032 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.057 5.811 -7.603 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.166 7.386 -6.842 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.791 5.544 -7.047 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.859 7.281 -7.273 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.040 6.200 -4.953 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.832 7.720 -4.965 1.00 0.00 H new ATOM 337 N GLY A 26 -2.366 3.462 -5.960 1.00 0.00 N ATOM 338 CA GLY A 26 -2.493 2.021 -6.163 1.00 0.00 C ATOM 339 C GLY A 26 -2.959 1.651 -7.562 1.00 0.00 C ATOM 340 O GLY A 26 -3.683 0.667 -7.734 1.00 0.00 O ATOM 0 H GLY A 26 -1.423 3.827 -6.093 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.530 1.548 -5.971 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.197 1.619 -5.435 1.00 0.00 H new ATOM 344 N ASP A 27 -2.540 2.443 -8.561 1.00 0.00 N ATOM 345 CA ASP A 27 -2.922 2.202 -9.957 1.00 0.00 C ATOM 346 C ASP A 27 -1.743 2.468 -10.920 1.00 0.00 C ATOM 347 O ASP A 27 -1.654 3.559 -11.502 1.00 0.00 O ATOM 348 CB ASP A 27 -4.135 3.069 -10.342 1.00 0.00 C ATOM 349 CG ASP A 27 -5.411 2.632 -9.646 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.132 1.779 -10.207 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.688 3.141 -8.540 1.00 0.00 O ATOM 0 H ASP A 27 -1.937 3.255 -8.426 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.197 1.151 -10.048 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.927 4.109 -10.091 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.281 3.024 -11.421 1.00 0.00 H new ATOM 356 N PRO A 28 -0.794 1.493 -11.096 1.00 0.00 N ATOM 357 CA PRO A 28 -0.788 0.174 -10.424 1.00 0.00 C ATOM 358 C PRO A 28 -0.192 0.228 -9.013 1.00 0.00 C ATOM 359 O PRO A 28 -0.625 -0.507 -8.121 1.00 0.00 O ATOM 360 CB PRO A 28 0.101 -0.696 -11.333 1.00 0.00 C ATOM 361 CG PRO A 28 0.564 0.186 -12.456 1.00 0.00 C ATOM 362 CD PRO A 28 0.358 1.605 -12.005 1.00 0.00 C ATOM 0 HA PRO A 28 -1.801 -0.207 -10.294 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.951 -1.093 -10.778 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.457 -1.550 -11.717 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.614 0.001 -12.685 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.001 -0.017 -13.366 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.238 2.000 -11.497 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.149 2.270 -12.843 1.00 0.00 H new ATOM 370 N TYR A 29 0.805 1.109 -8.829 1.00 0.00 N ATOM 371 CA TYR A 29 1.486 1.276 -7.541 1.00 0.00 C ATOM 372 C TYR A 29 0.779 2.314 -6.674 1.00 0.00 C ATOM 373 O TYR A 29 0.097 3.208 -7.186 1.00 0.00 O ATOM 374 CB TYR A 29 2.945 1.696 -7.758 1.00 0.00 C ATOM 375 CG TYR A 29 3.782 0.674 -8.503 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.776 0.621 -9.892 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.576 -0.235 -7.816 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.536 -0.311 -10.574 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.339 -1.169 -8.491 1.00 0.00 C ATOM 380 CZ TYR A 29 5.315 -1.203 -9.869 1.00 0.00 C ATOM 381 OH TYR A 29 6.074 -2.131 -10.544 1.00 0.00 O ATOM 0 H TYR A 29 1.157 1.720 -9.566 1.00 0.00 H new ATOM 0 HA TYR A 29 1.459 0.316 -7.025 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.963 2.636 -8.310 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.404 1.888 -6.788 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.168 1.319 -10.448 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.598 -0.212 -6.736 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.519 -0.340 -11.653 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.951 -1.869 -7.942 1.00 0.00 H new ATOM 0 HH TYR A 29 6.565 -2.683 -9.900 1.00 0.00 H new ATOM 391 N GLY A 30 0.944 2.177 -5.357 1.00 0.00 N ATOM 392 CA GLY A 30 0.323 3.097 -4.423 1.00 0.00 C ATOM 393 C GLY A 30 1.109 3.247 -3.135 1.00 0.00 C ATOM 394 O GLY A 30 2.268 2.829 -3.056 1.00 0.00 O ATOM 0 H GLY A 30 1.500 1.441 -4.922 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.220 4.074 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.683 2.748 -4.191 1.00 0.00 H new ATOM 398 N ILE A 31 0.472 3.855 -2.130 1.00 0.00 N ATOM 399 CA ILE A 31 1.093 4.077 -0.816 1.00 0.00 C ATOM 400 C ILE A 31 0.110 3.665 0.290 1.00 0.00 C ATOM 401 O ILE A 31 -1.105 3.686 0.085 1.00 0.00 O ATOM 402 CB ILE A 31 1.514 5.576 -0.608 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.182 6.199 -1.873 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.423 5.747 0.620 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.486 5.549 -2.339 1.00 0.00 C ATOM 0 H ILE A 31 -0.483 4.206 -2.201 1.00 0.00 H new ATOM 0 HA ILE A 31 1.996 3.469 -0.769 1.00 0.00 H new ATOM 0 HB ILE A 31 0.588 6.123 -0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.466 6.157 -2.694 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.377 7.253 -1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.692 6.797 0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.895 5.413 1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.327 5.152 0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.855 6.067 -3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.229 5.614 -1.544 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.304 4.502 -2.581 1.00 0.00 H new ATOM 417 N CYS A 32 0.646 3.299 1.461 1.00 0.00 N ATOM 418 CA CYS A 32 -0.180 2.891 2.604 1.00 0.00 C ATOM 419 C CYS A 32 -0.591 4.116 3.434 1.00 0.00 C ATOM 420 O CYS A 32 0.193 4.624 4.248 1.00 0.00 O ATOM 421 CB CYS A 32 0.574 1.874 3.472 1.00 0.00 C ATOM 422 SG CYS A 32 0.973 0.300 2.632 1.00 0.00 S ATOM 0 H CYS A 32 1.650 3.277 1.642 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.085 2.415 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.501 2.330 3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.025 1.657 4.356 1.00 0.00 H new ATOM 427 N TYR A 33 -1.821 4.598 3.197 1.00 0.00 N ATOM 428 CA TYR A 33 -2.347 5.764 3.905 1.00 0.00 C ATOM 429 C TYR A 33 -3.382 5.355 4.951 1.00 0.00 C ATOM 430 O TYR A 33 -4.004 4.295 4.840 1.00 0.00 O ATOM 431 CB TYR A 33 -2.971 6.743 2.905 1.00 0.00 C ATOM 432 CG TYR A 33 -1.984 7.716 2.287 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.566 8.847 2.983 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.478 7.513 1.007 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.675 9.742 2.422 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.586 8.404 0.442 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.189 9.516 1.152 1.00 0.00 C ATOM 438 OH TYR A 33 0.699 10.405 0.592 1.00 0.00 O ATOM 0 H TYR A 33 -2.467 4.194 2.519 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.519 6.251 4.421 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.450 6.174 2.108 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.755 7.309 3.409 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.944 9.028 3.978 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.788 6.644 0.445 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.361 10.614 2.976 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.202 8.230 -0.552 1.00 0.00 H new ATOM 0 HH TYR A 33 0.945 10.100 -0.306 1.00 0.00 H new ATOM 448 N ILE A 34 -3.560 6.210 5.967 1.00 0.00 N ATOM 449 CA ILE A 34 -4.518 5.956 7.045 1.00 0.00 C ATOM 450 C ILE A 34 -5.885 6.593 6.723 1.00 0.00 C ATOM 451 O ILE A 34 -5.956 7.754 6.307 1.00 0.00 O ATOM 452 CB ILE A 34 -3.958 6.444 8.429 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.819 5.907 9.591 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.835 7.976 8.495 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.050 5.668 10.879 1.00 0.00 C ATOM 0 H ILE A 34 -3.049 7.087 6.063 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.667 4.879 7.122 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.952 6.038 8.531 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.624 6.614 9.788 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.285 4.972 9.281 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.444 8.268 9.470 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.157 8.321 7.714 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.817 8.426 8.348 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.729 5.291 11.644 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.262 4.936 10.702 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.606 6.605 11.217 1.00 0.00 H new ATOM 467 N ILE A 35 -6.951 5.812 6.917 1.00 0.00 N ATOM 468 CA ILE A 35 -8.319 6.271 6.652 1.00 0.00 C ATOM 469 C ILE A 35 -9.237 6.005 7.848 1.00 0.00 C ATOM 470 O ILE A 35 -9.805 6.980 8.383 1.00 0.00 O ATOM 471 CB ILE A 35 -8.925 5.639 5.361 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.663 4.122 5.267 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.376 6.339 4.127 1.00 0.00 C ATOM 474 CD1 ILE A 35 -9.843 3.274 5.691 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.369 4.829 8.245 1.00 0.00 O ATOM 0 H ILE A 35 -6.893 4.853 7.259 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.252 7.347 6.490 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.005 5.778 5.413 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.397 3.871 4.240 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.804 3.871 5.889 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.806 5.889 3.232 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.636 7.397 4.163 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.291 6.233 4.101 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.585 2.219 5.598 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.097 3.496 6.728 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.698 3.496 5.053 1.00 0.00 H new TER 487 ILE A 35