USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 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 :FLIP amide:sc= -0.256 F(o=-1.2,f=-0.26) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0539 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 6.067 -13.813 4.818 1.00 0.00 N HETATM 2 CA PCA A 1 6.145 -12.623 3.972 1.00 0.00 C HETATM 3 CB PCA A 1 4.765 -12.643 3.292 1.00 0.00 C HETATM 4 CG PCA A 1 3.982 -13.769 3.757 1.00 0.00 C HETATM 5 CD PCA A 1 4.898 -14.493 4.745 1.00 0.00 C HETATM 6 OE PCA A 1 4.599 -15.517 5.359 1.00 0.00 O HETATM 7 C PCA A 1 6.350 -11.346 4.784 1.00 0.00 C HETATM 8 O PCA A 1 6.027 -11.300 5.975 1.00 0.00 O HETATM 0 H2 PCA A 1 5.928 -14.654 4.222 1.00 0.00 H new HETATM 0 HA PCA A 1 6.988 -12.633 3.281 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.236 -11.714 3.504 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.888 -12.701 2.210 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.061 -13.440 4.238 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.695 -14.421 2.932 1.00 0.00 H new ATOM 15 N ASP A 2 6.887 -10.317 4.123 1.00 0.00 N ATOM 16 CA ASP A 2 7.144 -9.028 4.759 1.00 0.00 C ATOM 17 C ASP A 2 6.283 -7.939 4.120 1.00 0.00 C ATOM 18 O ASP A 2 6.615 -7.398 3.057 1.00 0.00 O ATOM 19 CB ASP A 2 8.634 -8.667 4.671 1.00 0.00 C ATOM 20 CG ASP A 2 9.502 -9.549 5.550 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.717 -9.186 6.726 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.967 -10.600 5.062 1.00 0.00 O ATOM 0 H ASP A 2 7.153 -10.356 3.139 1.00 0.00 H new ATOM 0 HA ASP A 2 6.877 -9.103 5.813 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.965 -8.754 3.636 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.769 -7.625 4.962 1.00 0.00 H new ATOM 27 N CYS A 3 5.157 -7.646 4.775 1.00 0.00 N ATOM 28 CA CYS A 3 4.213 -6.630 4.310 1.00 0.00 C ATOM 29 C CYS A 3 4.609 -5.223 4.788 1.00 0.00 C ATOM 30 O CYS A 3 5.165 -5.076 5.880 1.00 0.00 O ATOM 31 CB CYS A 3 2.800 -6.966 4.789 1.00 0.00 C ATOM 32 SG CYS A 3 2.645 -7.124 6.596 1.00 0.00 S ATOM 0 H CYS A 3 4.875 -8.106 5.641 1.00 0.00 H new ATOM 0 HA CYS A 3 4.237 -6.631 3.220 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.117 -6.190 4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.483 -7.900 4.325 1.00 0.00 H new ATOM 37 N PRO A 4 4.323 -4.168 3.968 1.00 0.00 N ATOM 38 CA PRO A 4 4.655 -2.760 4.303 1.00 0.00 C ATOM 39 C PRO A 4 3.812 -2.178 5.451 1.00 0.00 C ATOM 40 O PRO A 4 2.814 -2.776 5.864 1.00 0.00 O ATOM 41 CB PRO A 4 4.344 -2.017 2.994 1.00 0.00 C ATOM 42 CG PRO A 4 3.312 -2.847 2.315 1.00 0.00 C ATOM 43 CD PRO A 4 3.674 -4.265 2.636 1.00 0.00 C ATOM 0 HA PRO A 4 5.683 -2.669 4.653 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.975 -1.010 3.190 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.237 -1.914 2.377 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.312 -2.605 2.675 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.313 -2.674 1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.793 -4.907 2.665 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.350 -4.685 1.891 1.00 0.00 H new ATOM 51 N GLY A 5 4.240 -1.011 5.949 1.00 0.00 N ATOM 52 CA GLY A 5 3.530 -0.327 7.023 1.00 0.00 C ATOM 53 C GLY A 5 2.905 0.972 6.544 1.00 0.00 C ATOM 54 O GLY A 5 2.676 1.140 5.345 1.00 0.00 O ATOM 0 H GLY A 5 5.075 -0.525 5.621 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.753 -0.980 7.420 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.220 -0.119 7.841 1.00 0.00 H new ATOM 58 N GLU A 6 2.641 1.896 7.480 1.00 0.00 N ATOM 59 CA GLU A 6 2.040 3.198 7.153 1.00 0.00 C ATOM 60 C GLU A 6 3.092 4.163 6.586 1.00 0.00 C ATOM 61 O GLU A 6 4.103 4.447 7.235 1.00 0.00 O ATOM 62 CB GLU A 6 1.369 3.799 8.402 1.00 0.00 C ATOM 63 CG GLU A 6 0.479 5.011 8.127 1.00 0.00 C ATOM 64 CD GLU A 6 -0.154 5.568 9.386 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.188 5.023 9.824 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.385 6.551 9.936 1.00 0.00 O ATOM 0 H GLU A 6 2.835 1.765 8.473 1.00 0.00 H new ATOM 0 HA GLU A 6 1.281 3.044 6.386 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.769 3.026 8.883 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.145 4.088 9.111 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.071 5.790 7.647 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.305 4.729 7.425 1.00 0.00 H new ATOM 73 N GLY A 7 2.833 4.648 5.365 1.00 0.00 N ATOM 74 CA GLY A 7 3.743 5.579 4.705 1.00 0.00 C ATOM 75 C GLY A 7 4.775 4.885 3.829 1.00 0.00 C ATOM 76 O GLY A 7 5.906 5.364 3.702 1.00 0.00 O ATOM 0 H GLY A 7 2.004 4.410 4.820 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.164 6.272 4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.257 6.173 5.461 1.00 0.00 H new ATOM 80 N GLU A 8 4.381 3.756 3.229 1.00 0.00 N ATOM 81 CA GLU A 8 5.264 2.980 2.356 1.00 0.00 C ATOM 82 C GLU A 8 4.559 2.658 1.033 1.00 0.00 C ATOM 83 O GLU A 8 3.338 2.815 0.919 1.00 0.00 O ATOM 84 CB GLU A 8 5.704 1.692 3.065 1.00 0.00 C ATOM 85 CG GLU A 8 7.099 1.219 2.676 1.00 0.00 C ATOM 86 CD GLU A 8 7.508 -0.049 3.399 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.042 0.054 4.523 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.294 -1.146 2.842 1.00 0.00 O ATOM 0 H GLU A 8 3.448 3.358 3.335 1.00 0.00 H new ATOM 0 HA GLU A 8 6.151 3.573 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.673 1.853 4.143 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.987 0.902 2.840 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.133 1.046 1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.820 2.007 2.896 1.00 0.00 H new ATOM 95 N GLN A 9 5.336 2.195 0.042 1.00 0.00 N ATOM 96 CA GLN A 9 4.805 1.857 -1.283 1.00 0.00 C ATOM 97 C GLN A 9 4.144 0.472 -1.293 1.00 0.00 C ATOM 98 O GLN A 9 4.725 -0.509 -0.818 1.00 0.00 O ATOM 99 CB GLN A 9 5.928 1.916 -2.329 1.00 0.00 C ATOM 100 CG GLN A 9 5.435 2.042 -3.766 1.00 0.00 C ATOM 101 CD GLN A 9 6.568 2.024 -4.774 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.110 3.068 -5.135 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.931 0.832 -5.234 1.00 0.00 N ATOM 0 H GLN A 9 6.341 2.046 0.137 1.00 0.00 H new ATOM 0 HA GLN A 9 4.038 2.590 -1.533 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.576 2.763 -2.103 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.537 1.016 -2.243 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.747 1.225 -3.983 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.872 2.969 -3.873 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.454 -0.008 -4.907 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.687 0.757 -5.914 1.00 0.00 H new ATOM 112 N CYS A 10 2.928 0.424 -1.843 1.00 0.00 N ATOM 113 CA CYS A 10 2.162 -0.816 -1.954 1.00 0.00 C ATOM 114 C CYS A 10 1.780 -1.071 -3.409 1.00 0.00 C ATOM 115 O CYS A 10 1.144 -0.226 -4.046 1.00 0.00 O ATOM 116 CB CYS A 10 0.904 -0.747 -1.080 1.00 0.00 C ATOM 117 SG CYS A 10 -0.034 0.808 -1.247 1.00 0.00 S ATOM 0 H CYS A 10 2.450 1.241 -2.222 1.00 0.00 H new ATOM 0 HA CYS A 10 2.783 -1.641 -1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.251 -1.582 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.192 -0.875 -0.037 1.00 0.00 H new ATOM 122 N ASP A 11 2.172 -2.239 -3.928 1.00 0.00 N ATOM 123 CA ASP A 11 1.879 -2.600 -5.319 1.00 0.00 C ATOM 124 C ASP A 11 0.714 -3.588 -5.409 1.00 0.00 C ATOM 125 O ASP A 11 0.424 -4.310 -4.451 1.00 0.00 O ATOM 126 CB ASP A 11 3.133 -3.155 -6.031 1.00 0.00 C ATOM 127 CG ASP A 11 3.818 -4.295 -5.291 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.227 -5.392 -5.211 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.948 -4.088 -4.802 1.00 0.00 O ATOM 0 H ASP A 11 2.690 -2.948 -3.409 1.00 0.00 H new ATOM 0 HA ASP A 11 1.578 -1.688 -5.835 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.849 -3.501 -7.025 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.848 -2.344 -6.168 1.00 0.00 H new ATOM 134 N VAL A 12 0.060 -3.603 -6.576 1.00 0.00 N ATOM 135 CA VAL A 12 -1.091 -4.484 -6.835 1.00 0.00 C ATOM 136 C VAL A 12 -0.655 -5.886 -7.311 1.00 0.00 C ATOM 137 O VAL A 12 -1.474 -6.658 -7.827 1.00 0.00 O ATOM 138 CB VAL A 12 -2.082 -3.853 -7.868 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.876 -2.724 -7.227 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.367 -3.346 -9.126 1.00 0.00 C ATOM 0 H VAL A 12 0.310 -3.009 -7.366 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.609 -4.596 -5.882 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.765 -4.644 -8.177 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.560 -2.298 -7.961 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.446 -3.113 -6.383 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.192 -1.951 -6.877 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.098 -2.917 -9.812 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.639 -2.584 -8.848 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.855 -4.176 -9.613 1.00 0.00 H new ATOM 150 N GLU A 13 0.630 -6.212 -7.115 1.00 0.00 N ATOM 151 CA GLU A 13 1.175 -7.506 -7.531 1.00 0.00 C ATOM 152 C GLU A 13 1.255 -8.490 -6.361 1.00 0.00 C ATOM 153 O GLU A 13 0.562 -9.511 -6.368 1.00 0.00 O ATOM 154 CB GLU A 13 2.556 -7.330 -8.180 1.00 0.00 C ATOM 155 CG GLU A 13 2.509 -6.719 -9.573 1.00 0.00 C ATOM 156 CD GLU A 13 3.887 -6.560 -10.186 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.505 -5.493 -9.987 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.347 -7.501 -10.866 1.00 0.00 O ATOM 0 H GLU A 13 1.310 -5.595 -6.670 1.00 0.00 H new ATOM 0 HA GLU A 13 0.492 -7.925 -8.269 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.171 -6.699 -7.538 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.047 -8.302 -8.236 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.897 -7.347 -10.221 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.023 -5.745 -9.522 1.00 0.00 H new ATOM 165 N PHE A 14 2.101 -8.185 -5.355 1.00 0.00 N ATOM 166 CA PHE A 14 2.274 -9.069 -4.193 1.00 0.00 C ATOM 167 C PHE A 14 2.665 -8.302 -2.917 1.00 0.00 C ATOM 168 O PHE A 14 2.859 -8.918 -1.861 1.00 0.00 O ATOM 169 CB PHE A 14 3.342 -10.134 -4.501 1.00 0.00 C ATOM 170 CG PHE A 14 3.102 -11.449 -3.815 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.310 -12.418 -4.408 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.668 -11.713 -2.579 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.085 -13.628 -3.778 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.447 -12.919 -1.944 1.00 0.00 C ATOM 175 CZ PHE A 14 2.655 -13.878 -2.544 1.00 0.00 C ATOM 0 H PHE A 14 2.669 -7.339 -5.327 1.00 0.00 H new ATOM 0 HA PHE A 14 1.310 -9.542 -4.006 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.378 -10.298 -5.578 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.319 -9.752 -4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.863 -12.227 -5.373 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.289 -10.967 -2.106 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.465 -14.376 -4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.893 -13.112 -0.979 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.481 -14.822 -2.050 1.00 0.00 H new ATOM 185 N ASN A 15 2.762 -6.969 -3.001 1.00 0.00 N ATOM 186 CA ASN A 15 3.143 -6.156 -1.843 1.00 0.00 C ATOM 187 C ASN A 15 2.027 -5.158 -1.445 1.00 0.00 C ATOM 188 O ASN A 15 2.140 -3.953 -1.713 1.00 0.00 O ATOM 189 CB ASN A 15 4.468 -5.430 -2.123 1.00 0.00 C ATOM 190 CG ASN A 15 5.235 -5.095 -0.855 1.00 0.00 C ATOM 191 OD1 ASN A 15 4.974 -3.918 -0.298 1.00 0.00 O flip ATOM 192 ND2 ASN A 15 6.052 -5.886 -0.383 1.00 0.00 N flip ATOM 0 H ASN A 15 2.583 -6.436 -3.852 1.00 0.00 H new ATOM 0 HA ASN A 15 3.283 -6.824 -0.993 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.090 -6.054 -2.765 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.264 -4.511 -2.673 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.221 -6.780 -0.844 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.559 -5.647 0.469 1.00 0.00 H new ATOM 199 N PRO A 16 0.912 -5.651 -0.824 1.00 0.00 N ATOM 200 CA PRO A 16 -0.192 -4.802 -0.360 1.00 0.00 C ATOM 201 C PRO A 16 -0.025 -4.400 1.115 1.00 0.00 C ATOM 202 O PRO A 16 0.843 -4.940 1.806 1.00 0.00 O ATOM 203 CB PRO A 16 -1.422 -5.714 -0.535 1.00 0.00 C ATOM 204 CG PRO A 16 -0.901 -7.110 -0.764 1.00 0.00 C ATOM 205 CD PRO A 16 0.593 -7.070 -0.570 1.00 0.00 C ATOM 0 HA PRO A 16 -0.257 -3.862 -0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.058 -5.679 0.350 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.030 -5.385 -1.378 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.360 -7.810 -0.066 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.149 -7.452 -1.769 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.880 -7.376 0.436 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.110 -7.732 -1.264 1.00 0.00 H new ATOM 213 N CYS A 17 -0.862 -3.467 1.593 1.00 0.00 N ATOM 214 CA CYS A 17 -0.800 -3.015 2.990 1.00 0.00 C ATOM 215 C CYS A 17 -1.541 -4.000 3.907 1.00 0.00 C ATOM 216 O CYS A 17 -2.745 -4.228 3.740 1.00 0.00 O ATOM 217 CB CYS A 17 -1.402 -1.608 3.136 1.00 0.00 C ATOM 218 SG CYS A 17 -0.843 -0.405 1.881 1.00 0.00 S ATOM 0 H CYS A 17 -1.586 -3.013 1.036 1.00 0.00 H new ATOM 0 HA CYS A 17 0.248 -2.977 3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.488 -1.685 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.154 -1.222 4.125 1.00 0.00 H new ATOM 223 N CYS A 18 -0.808 -4.586 4.868 1.00 0.00 N ATOM 224 CA CYS A 18 -1.382 -5.560 5.808 1.00 0.00 C ATOM 225 C CYS A 18 -2.061 -4.903 7.033 1.00 0.00 C ATOM 226 O CYS A 18 -3.084 -5.424 7.488 1.00 0.00 O ATOM 227 CB CYS A 18 -0.320 -6.570 6.266 1.00 0.00 C ATOM 228 SG CYS A 18 1.146 -5.839 7.065 1.00 0.00 S ATOM 0 H CYS A 18 0.184 -4.401 5.014 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.165 -6.083 5.259 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.783 -7.270 6.961 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.007 -7.148 5.401 1.00 0.00 H new ATOM 233 N PRO A 19 -1.536 -3.762 7.604 1.00 0.00 N ATOM 234 CA PRO A 19 -2.163 -3.107 8.768 1.00 0.00 C ATOM 235 C PRO A 19 -3.372 -2.232 8.346 1.00 0.00 C ATOM 236 O PRO A 19 -3.685 -2.197 7.153 1.00 0.00 O ATOM 237 CB PRO A 19 -1.017 -2.255 9.363 1.00 0.00 C ATOM 238 CG PRO A 19 0.184 -2.481 8.496 1.00 0.00 C ATOM 239 CD PRO A 19 -0.329 -3.015 7.193 1.00 0.00 C ATOM 0 HA PRO A 19 -2.572 -3.818 9.485 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.289 -1.199 9.380 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.811 -2.548 10.393 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.734 -1.552 8.345 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.872 -3.187 8.961 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.567 -2.215 6.492 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.400 -3.661 6.704 1.00 0.00 H new ATOM 247 N PRO A 20 -4.092 -1.532 9.293 1.00 0.00 N ATOM 248 CA PRO A 20 -5.260 -0.680 8.943 1.00 0.00 C ATOM 249 C PRO A 20 -4.907 0.545 8.070 1.00 0.00 C ATOM 250 O PRO A 20 -5.089 1.700 8.477 1.00 0.00 O ATOM 251 CB PRO A 20 -5.813 -0.241 10.314 1.00 0.00 C ATOM 252 CG PRO A 20 -5.223 -1.184 11.302 1.00 0.00 C ATOM 253 CD PRO A 20 -3.873 -1.539 10.761 1.00 0.00 C ATOM 0 HA PRO A 20 -5.975 -1.231 8.332 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.533 0.788 10.539 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.902 -0.286 10.330 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.142 -0.722 12.286 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.845 -2.072 11.417 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.115 -0.815 11.060 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.540 -2.514 11.115 1.00 0.00 H new ATOM 261 N LEU A 21 -4.401 0.267 6.860 1.00 0.00 N ATOM 262 CA LEU A 21 -4.030 1.303 5.893 1.00 0.00 C ATOM 263 C LEU A 21 -4.546 0.937 4.502 1.00 0.00 C ATOM 264 O LEU A 21 -4.811 -0.234 4.215 1.00 0.00 O ATOM 265 CB LEU A 21 -2.497 1.506 5.835 1.00 0.00 C ATOM 266 CG LEU A 21 -1.782 2.053 7.098 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.525 3.222 7.742 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.539 0.944 8.110 1.00 0.00 C ATOM 0 H LEU A 21 -4.238 -0.683 6.527 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.487 2.236 6.222 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.043 0.547 5.585 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.282 2.185 5.010 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.819 2.440 6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.977 3.562 8.621 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.606 4.040 7.026 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.523 2.899 8.039 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.037 1.354 8.986 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.493 0.509 8.409 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.913 0.172 7.661 1.00 0.00 H new ATOM 280 N THR A 22 -4.679 1.953 3.650 1.00 0.00 N ATOM 281 CA THR A 22 -5.158 1.774 2.280 1.00 0.00 C ATOM 282 C THR A 22 -4.049 2.089 1.270 1.00 0.00 C ATOM 283 O THR A 22 -3.084 2.782 1.597 1.00 0.00 O ATOM 284 CB THR A 22 -6.423 2.641 2.001 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.843 2.498 0.638 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.194 4.119 2.311 1.00 0.00 C ATOM 0 H THR A 22 -4.459 2.920 3.889 1.00 0.00 H new ATOM 0 HA THR A 22 -5.441 0.728 2.163 1.00 0.00 H new ATOM 0 HB THR A 22 -7.205 2.276 2.667 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.639 3.048 0.482 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.104 4.680 2.100 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.932 4.234 3.363 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.382 4.499 1.691 1.00 0.00 H new ATOM 294 N CYS A 23 -4.202 1.578 0.049 1.00 0.00 N ATOM 295 CA CYS A 23 -3.217 1.795 -1.008 1.00 0.00 C ATOM 296 C CYS A 23 -3.654 2.932 -1.938 1.00 0.00 C ATOM 297 O CYS A 23 -4.562 2.766 -2.762 1.00 0.00 O ATOM 298 CB CYS A 23 -3.004 0.500 -1.795 1.00 0.00 C ATOM 299 SG CYS A 23 -1.415 0.412 -2.684 1.00 0.00 S ATOM 0 H CYS A 23 -5.001 1.010 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.272 2.086 -0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.069 -0.343 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.815 0.389 -2.514 1.00 0.00 H new ATOM 304 N ILE A 24 -3.009 4.094 -1.776 1.00 0.00 N ATOM 305 CA ILE A 24 -3.307 5.275 -2.587 1.00 0.00 C ATOM 306 C ILE A 24 -2.007 5.845 -3.182 1.00 0.00 C ATOM 307 O ILE A 24 -1.053 6.092 -2.439 1.00 0.00 O ATOM 308 CB ILE A 24 -4.037 6.396 -1.780 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.201 5.807 -0.961 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.545 7.498 -2.724 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.773 6.745 0.090 1.00 0.00 C ATOM 0 H ILE A 24 -2.273 4.239 -1.085 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.980 4.950 -3.380 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.321 6.839 -1.087 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.999 5.518 -1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.858 4.897 -0.469 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.051 8.270 -2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.702 7.938 -3.256 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.243 7.068 -3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.587 6.248 0.617 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.992 7.015 0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.151 7.646 -0.393 1.00 0.00 H new ATOM 323 N PRO A 25 -1.952 6.070 -4.530 1.00 0.00 N ATOM 324 CA PRO A 25 -3.070 5.796 -5.469 1.00 0.00 C ATOM 325 C PRO A 25 -3.356 4.293 -5.669 1.00 0.00 C ATOM 326 O PRO A 25 -4.506 3.861 -5.541 1.00 0.00 O ATOM 327 CB PRO A 25 -2.601 6.447 -6.779 1.00 0.00 C ATOM 328 CG PRO A 25 -1.113 6.485 -6.683 1.00 0.00 C ATOM 329 CD PRO A 25 -0.800 6.686 -5.226 1.00 0.00 C ATOM 0 HA PRO A 25 -4.013 6.191 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.926 5.869 -7.645 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.015 7.449 -6.891 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.674 5.558 -7.053 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.703 7.295 -7.286 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.138 6.206 -4.948 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.702 7.743 -4.980 1.00 0.00 H new ATOM 337 N GLY A 26 -2.308 3.513 -5.982 1.00 0.00 N ATOM 338 CA GLY A 26 -2.461 2.073 -6.183 1.00 0.00 C ATOM 339 C GLY A 26 -2.921 1.710 -7.585 1.00 0.00 C ATOM 340 O GLY A 26 -3.664 0.740 -7.761 1.00 0.00 O ATOM 0 H GLY A 26 -1.355 3.857 -6.099 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.509 1.581 -5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.179 1.686 -5.460 1.00 0.00 H new ATOM 344 N ASP A 27 -2.477 2.491 -8.581 1.00 0.00 N ATOM 345 CA ASP A 27 -2.853 2.253 -9.980 1.00 0.00 C ATOM 346 C ASP A 27 -1.659 2.480 -10.934 1.00 0.00 C ATOM 347 O ASP A 27 -1.540 3.561 -11.529 1.00 0.00 O ATOM 348 CB ASP A 27 -4.039 3.149 -10.381 1.00 0.00 C ATOM 349 CG ASP A 27 -5.331 2.754 -9.690 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.071 1.917 -10.249 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.602 3.282 -8.591 1.00 0.00 O ATOM 0 H ASP A 27 -1.859 3.290 -8.443 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.156 1.210 -10.068 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.804 4.185 -10.139 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.179 3.098 -11.461 1.00 0.00 H new ATOM 356 N PRO A 28 -0.729 1.483 -11.088 1.00 0.00 N ATOM 357 CA PRO A 28 -0.760 0.173 -10.400 1.00 0.00 C ATOM 358 C PRO A 28 -0.172 0.230 -8.985 1.00 0.00 C ATOM 359 O PRO A 28 -0.630 -0.482 -8.087 1.00 0.00 O ATOM 360 CB PRO A 28 0.113 -0.730 -11.292 1.00 0.00 C ATOM 361 CG PRO A 28 0.610 0.128 -12.419 1.00 0.00 C ATOM 362 CD PRO A 28 0.432 1.557 -11.989 1.00 0.00 C ATOM 0 HA PRO A 28 -1.783 -0.181 -10.272 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.946 -1.145 -10.725 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.464 -1.573 -11.673 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.658 -0.084 -12.633 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.051 -0.073 -13.333 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.316 1.939 -11.479 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.244 2.215 -12.838 1.00 0.00 H new ATOM 370 N TYR A 29 0.845 1.087 -8.805 1.00 0.00 N ATOM 371 CA TYR A 29 1.521 1.255 -7.513 1.00 0.00 C ATOM 372 C TYR A 29 0.821 2.304 -6.655 1.00 0.00 C ATOM 373 O TYR A 29 0.162 3.211 -7.178 1.00 0.00 O ATOM 374 CB TYR A 29 2.986 1.658 -7.723 1.00 0.00 C ATOM 375 CG TYR A 29 3.818 0.621 -8.454 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.817 0.551 -9.843 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.604 -0.285 -7.754 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.573 -0.392 -10.510 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.363 -1.232 -8.415 1.00 0.00 C ATOM 380 CZ TYR A 29 5.343 -1.282 -9.793 1.00 0.00 C ATOM 381 OH TYR A 29 6.097 -2.223 -10.455 1.00 0.00 O ATOM 0 H TYR A 29 1.219 1.679 -9.547 1.00 0.00 H new ATOM 0 HA TYR A 29 1.480 0.298 -6.993 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.017 2.593 -8.283 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.440 1.853 -6.752 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.215 1.246 -10.409 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.622 -0.249 -6.675 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.561 -0.432 -11.589 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.969 -1.929 -7.855 1.00 0.00 H new ATOM 0 HH TYR A 29 6.582 -2.771 -9.803 1.00 0.00 H new ATOM 391 N GLY A 30 0.968 2.166 -5.337 1.00 0.00 N ATOM 392 CA GLY A 30 0.351 3.099 -4.413 1.00 0.00 C ATOM 393 C GLY A 30 1.121 3.238 -3.113 1.00 0.00 C ATOM 394 O GLY A 30 2.271 2.799 -3.017 1.00 0.00 O ATOM 0 H GLY A 30 1.506 1.421 -4.894 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.273 4.076 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.664 2.768 -4.195 1.00 0.00 H new ATOM 398 N ILE A 31 0.481 3.860 -2.119 1.00 0.00 N ATOM 399 CA ILE A 31 1.086 4.073 -0.797 1.00 0.00 C ATOM 400 C ILE A 31 0.078 3.676 0.292 1.00 0.00 C ATOM 401 O ILE A 31 -1.132 3.723 0.068 1.00 0.00 O ATOM 402 CB ILE A 31 1.526 5.566 -0.582 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.217 6.181 -1.839 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.425 5.721 0.655 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.515 5.510 -2.294 1.00 0.00 C ATOM 0 H ILE A 31 -0.466 4.229 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 31 1.980 3.453 -0.736 1.00 0.00 H new ATOM 0 HB ILE A 31 0.606 6.126 -0.413 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.509 6.153 -2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.428 7.231 -1.635 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.708 6.767 0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.883 5.392 1.542 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.322 5.114 0.531 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.901 6.024 -3.174 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.251 5.561 -1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.318 4.467 -2.540 1.00 0.00 H new ATOM 417 N CYS A 32 0.588 3.295 1.469 1.00 0.00 N ATOM 418 CA CYS A 32 -0.265 2.900 2.594 1.00 0.00 C ATOM 419 C CYS A 32 -0.666 4.127 3.425 1.00 0.00 C ATOM 420 O CYS A 32 0.117 4.619 4.249 1.00 0.00 O ATOM 421 CB CYS A 32 0.450 1.863 3.473 1.00 0.00 C ATOM 422 SG CYS A 32 0.908 0.318 2.615 1.00 0.00 S ATOM 0 H CYS A 32 1.588 3.252 1.666 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.172 2.446 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.353 2.316 3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.195 1.616 4.317 1.00 0.00 H new ATOM 427 N TYR A 33 -1.886 4.630 3.177 1.00 0.00 N ATOM 428 CA TYR A 33 -2.400 5.802 3.884 1.00 0.00 C ATOM 429 C TYR A 33 -3.473 5.411 4.899 1.00 0.00 C ATOM 430 O TYR A 33 -4.127 4.376 4.754 1.00 0.00 O ATOM 431 CB TYR A 33 -2.968 6.806 2.880 1.00 0.00 C ATOM 432 CG TYR A 33 -1.935 7.751 2.292 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.467 8.841 3.020 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.434 7.560 1.006 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.535 9.710 2.486 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.501 8.425 0.469 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.056 9.498 1.211 1.00 0.00 C ATOM 438 OH TYR A 33 0.873 10.361 0.677 1.00 0.00 O ATOM 0 H TYR A 33 -2.531 4.239 2.491 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.574 6.261 4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.447 6.259 2.068 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.744 7.394 3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.839 9.010 4.020 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.781 6.722 0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.183 10.551 3.065 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.121 8.261 -0.529 1.00 0.00 H new ATOM 0 HH TYR A 33 1.107 10.070 -0.229 1.00 0.00 H new ATOM 448 N ILE A 34 -3.646 6.256 5.924 1.00 0.00 N ATOM 449 CA ILE A 34 -4.639 6.018 6.975 1.00 0.00 C ATOM 450 C ILE A 34 -5.977 6.700 6.628 1.00 0.00 C ATOM 451 O ILE A 34 -6.001 7.869 6.231 1.00 0.00 O ATOM 452 CB ILE A 34 -4.098 6.470 8.378 1.00 0.00 C ATOM 453 CG1 ILE A 34 -5.004 5.945 9.511 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.929 7.995 8.469 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.275 5.665 10.814 1.00 0.00 C ATOM 0 H ILE A 34 -3.108 7.114 6.046 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.824 4.945 7.034 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.107 6.031 8.498 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.792 6.675 9.698 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.491 5.029 9.176 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.553 8.261 9.457 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.222 8.329 7.709 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.892 8.478 8.305 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.984 5.300 11.557 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.506 4.911 10.646 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.811 6.583 11.176 1.00 0.00 H new ATOM 467 N ILE A 35 -7.070 5.948 6.780 1.00 0.00 N ATOM 468 CA ILE A 35 -8.416 6.454 6.488 1.00 0.00 C ATOM 469 C ILE A 35 -9.368 6.212 7.662 1.00 0.00 C ATOM 470 O ILE A 35 -9.546 5.038 8.049 1.00 0.00 O ATOM 471 CB ILE A 35 -9.014 5.847 5.181 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.800 4.323 5.086 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.414 6.533 3.962 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.017 3.512 5.477 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.924 7.201 8.183 1.00 0.00 O ATOM 0 H ILE A 35 -7.050 4.981 7.105 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.310 7.528 6.334 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.090 6.021 5.210 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.517 4.068 4.065 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.965 4.042 5.728 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.839 6.101 3.056 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.640 7.599 3.996 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.333 6.391 3.960 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.791 2.450 5.385 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.289 3.738 6.508 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.849 3.764 4.819 1.00 0.00 H new TER 487 ILE A 35