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= -1.32 K(o=-1.3,f=-0.33) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.054 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 6.104 -13.822 4.728 1.00 0.00 N HETATM 2 CA PCA A 1 6.147 -12.617 3.901 1.00 0.00 C HETATM 3 CB PCA A 1 4.751 -12.647 3.254 1.00 0.00 C HETATM 4 CG PCA A 1 3.995 -13.791 3.718 1.00 0.00 C HETATM 5 CD PCA A 1 4.944 -14.516 4.672 1.00 0.00 C HETATM 6 OE PCA A 1 4.674 -15.555 5.277 1.00 0.00 O HETATM 7 C PCA A 1 6.351 -11.351 4.730 1.00 0.00 C HETATM 8 O PCA A 1 6.034 -11.323 5.923 1.00 0.00 O HETATM 0 H2 PCA A 1 5.964 -14.655 4.121 1.00 0.00 H new HETATM 0 HA PCA A 1 6.975 -12.602 3.192 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.214 -11.729 3.493 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.849 -12.685 2.169 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.081 -13.483 4.226 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.698 -14.433 2.889 1.00 0.00 H new ATOM 15 N ASP A 2 6.883 -10.312 4.080 1.00 0.00 N ATOM 16 CA ASP A 2 7.139 -9.032 4.732 1.00 0.00 C ATOM 17 C ASP A 2 6.277 -7.937 4.097 1.00 0.00 C ATOM 18 O ASP A 2 6.609 -7.393 3.037 1.00 0.00 O ATOM 19 CB ASP A 2 8.633 -8.681 4.647 1.00 0.00 C ATOM 20 CG ASP A 2 9.079 -7.734 5.748 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.015 -6.504 5.536 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.492 -8.223 6.821 1.00 0.00 O ATOM 0 H ASP A 2 7.145 -10.337 3.095 1.00 0.00 H new ATOM 0 HA ASP A 2 6.870 -9.108 5.786 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.221 -9.597 4.702 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.840 -8.227 3.678 1.00 0.00 H new ATOM 27 N CYS A 3 5.151 -7.647 4.754 1.00 0.00 N ATOM 28 CA CYS A 3 4.208 -6.629 4.293 1.00 0.00 C ATOM 29 C CYS A 3 4.605 -5.222 4.774 1.00 0.00 C ATOM 30 O CYS A 3 5.163 -5.079 5.865 1.00 0.00 O ATOM 31 CB CYS A 3 2.795 -6.964 4.773 1.00 0.00 C ATOM 32 SG CYS A 3 2.643 -7.124 6.580 1.00 0.00 S ATOM 0 H CYS A 3 4.869 -8.111 5.618 1.00 0.00 H new ATOM 0 HA CYS A 3 4.232 -6.628 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.112 -6.187 4.429 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.476 -7.897 4.308 1.00 0.00 H new ATOM 37 N PRO A 4 4.320 -4.165 3.956 1.00 0.00 N ATOM 38 CA PRO A 4 4.652 -2.760 4.293 1.00 0.00 C ATOM 39 C PRO A 4 3.812 -2.179 5.445 1.00 0.00 C ATOM 40 O PRO A 4 2.814 -2.776 5.857 1.00 0.00 O ATOM 41 CB PRO A 4 4.340 -2.013 2.987 1.00 0.00 C ATOM 42 CG PRO A 4 3.308 -2.841 2.307 1.00 0.00 C ATOM 43 CD PRO A 4 3.667 -4.260 2.626 1.00 0.00 C ATOM 0 HA PRO A 4 5.681 -2.671 4.641 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.971 -1.007 3.186 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.232 -1.908 2.369 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.308 -2.598 2.667 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.310 -2.667 1.231 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.785 -4.899 2.657 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.339 -4.681 1.879 1.00 0.00 H new ATOM 51 N GLY A 5 4.241 -1.013 5.945 1.00 0.00 N ATOM 52 CA GLY A 5 3.534 -0.331 7.020 1.00 0.00 C ATOM 53 C GLY A 5 2.907 0.968 6.546 1.00 0.00 C ATOM 54 O GLY A 5 2.674 1.138 5.347 1.00 0.00 O ATOM 0 H GLY A 5 5.076 -0.527 5.617 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.758 -0.985 7.418 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.226 -0.124 7.836 1.00 0.00 H new ATOM 58 N GLU A 6 2.644 1.890 7.484 1.00 0.00 N ATOM 59 CA GLU A 6 2.042 3.193 7.160 1.00 0.00 C ATOM 60 C GLU A 6 3.093 4.160 6.596 1.00 0.00 C ATOM 61 O GLU A 6 4.104 4.442 7.248 1.00 0.00 O ATOM 62 CB GLU A 6 1.370 3.790 8.411 1.00 0.00 C ATOM 63 CG GLU A 6 0.484 5.006 8.138 1.00 0.00 C ATOM 64 CD GLU A 6 -0.151 5.559 9.400 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.183 5.009 9.837 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.386 6.544 9.950 1.00 0.00 O ATOM 0 H GLU A 6 2.839 1.757 8.476 1.00 0.00 H new ATOM 0 HA GLU A 6 1.283 3.041 6.392 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.767 3.017 8.887 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.145 4.074 9.123 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.080 5.786 7.663 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.299 4.729 7.432 1.00 0.00 H new ATOM 73 N GLY A 7 2.833 4.652 5.378 1.00 0.00 N ATOM 74 CA GLY A 7 3.744 5.586 4.722 1.00 0.00 C ATOM 75 C GLY A 7 4.773 4.897 3.838 1.00 0.00 C ATOM 76 O GLY A 7 5.893 5.394 3.686 1.00 0.00 O ATOM 0 H GLY A 7 2.003 4.418 4.833 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.165 6.285 4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.261 6.173 5.481 1.00 0.00 H new ATOM 80 N GLU A 8 4.386 3.755 3.259 1.00 0.00 N ATOM 81 CA GLU A 8 5.266 2.983 2.381 1.00 0.00 C ATOM 82 C GLU A 8 4.553 2.659 1.064 1.00 0.00 C ATOM 83 O GLU A 8 3.331 2.809 0.959 1.00 0.00 O ATOM 84 CB GLU A 8 5.715 1.696 3.088 1.00 0.00 C ATOM 85 CG GLU A 8 7.105 1.222 2.684 1.00 0.00 C ATOM 86 CD GLU A 8 7.521 -0.043 3.407 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.079 0.064 4.519 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.291 -1.143 2.859 1.00 0.00 O ATOM 0 H GLU A 8 3.461 3.344 3.386 1.00 0.00 H new ATOM 0 HA GLU A 8 6.150 3.579 2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.697 1.860 4.165 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.996 0.906 2.874 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.127 1.046 1.609 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.829 2.010 2.892 1.00 0.00 H new ATOM 95 N GLN A 9 5.325 2.203 0.065 1.00 0.00 N ATOM 96 CA GLN A 9 4.783 1.865 -1.255 1.00 0.00 C ATOM 97 C GLN A 9 4.126 0.480 -1.264 1.00 0.00 C ATOM 98 O GLN A 9 4.697 -0.495 -0.765 1.00 0.00 O ATOM 99 CB GLN A 9 5.895 1.930 -2.312 1.00 0.00 C ATOM 100 CG GLN A 9 5.387 2.068 -3.744 1.00 0.00 C ATOM 101 CD GLN A 9 6.511 2.124 -4.759 1.00 0.00 C ATOM 102 OE1 GLN A 9 6.954 1.096 -5.271 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.979 3.331 -5.056 1.00 0.00 N ATOM 0 H GLN A 9 6.331 2.060 0.150 1.00 0.00 H new ATOM 0 HA GLN A 9 4.011 2.597 -1.494 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.547 2.774 -2.086 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.504 1.029 -2.239 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.734 1.227 -3.977 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.783 2.972 -3.826 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.582 4.157 -4.607 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.735 3.432 -5.733 1.00 0.00 H new ATOM 112 N CYS A 10 2.922 0.424 -1.839 1.00 0.00 N ATOM 113 CA CYS A 10 2.158 -0.817 -1.952 1.00 0.00 C ATOM 114 C CYS A 10 1.781 -1.074 -3.408 1.00 0.00 C ATOM 115 O CYS A 10 1.147 -0.229 -4.047 1.00 0.00 O ATOM 116 CB CYS A 10 0.898 -0.750 -1.083 1.00 0.00 C ATOM 117 SG CYS A 10 -0.040 0.805 -1.251 1.00 0.00 S ATOM 0 H CYS A 10 2.452 1.237 -2.238 1.00 0.00 H new ATOM 0 HA CYS A 10 2.780 -1.640 -1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.246 -1.585 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.182 -0.879 -0.039 1.00 0.00 H new ATOM 122 N ASP A 11 2.175 -2.241 -3.926 1.00 0.00 N ATOM 123 CA ASP A 11 1.887 -2.603 -5.318 1.00 0.00 C ATOM 124 C ASP A 11 0.723 -3.591 -5.410 1.00 0.00 C ATOM 125 O ASP A 11 0.431 -4.315 -4.453 1.00 0.00 O ATOM 126 CB ASP A 11 3.143 -3.157 -6.027 1.00 0.00 C ATOM 127 CG ASP A 11 3.831 -4.292 -5.282 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.245 -5.391 -5.201 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.956 -4.077 -4.784 1.00 0.00 O ATOM 0 H ASP A 11 2.692 -2.949 -3.405 1.00 0.00 H new ATOM 0 HA ASP A 11 1.588 -1.691 -5.835 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.861 -3.508 -7.020 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.856 -2.344 -6.166 1.00 0.00 H new ATOM 134 N VAL A 12 0.071 -3.606 -6.580 1.00 0.00 N ATOM 135 CA VAL A 12 -1.078 -4.490 -6.840 1.00 0.00 C ATOM 136 C VAL A 12 -0.639 -5.891 -7.318 1.00 0.00 C ATOM 137 O VAL A 12 -1.456 -6.663 -7.836 1.00 0.00 O ATOM 138 CB VAL A 12 -2.068 -3.859 -7.874 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.866 -2.734 -7.233 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.354 -3.348 -9.130 1.00 0.00 C ATOM 0 H VAL A 12 0.321 -3.011 -7.370 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.596 -4.605 -5.888 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.748 -4.652 -8.185 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.549 -2.308 -7.968 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.437 -3.127 -6.392 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.185 -1.960 -6.879 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.085 -2.920 -9.815 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.628 -2.585 -8.851 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.840 -4.176 -9.619 1.00 0.00 H new ATOM 150 N GLU A 13 0.646 -6.214 -7.119 1.00 0.00 N ATOM 151 CA GLU A 13 1.194 -7.507 -7.535 1.00 0.00 C ATOM 152 C GLU A 13 1.268 -8.494 -6.367 1.00 0.00 C ATOM 153 O GLU A 13 0.578 -9.517 -6.382 1.00 0.00 O ATOM 154 CB GLU A 13 2.579 -7.328 -8.176 1.00 0.00 C ATOM 155 CG GLU A 13 2.540 -6.713 -9.568 1.00 0.00 C ATOM 156 CD GLU A 13 3.920 -6.552 -10.172 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.386 -7.493 -10.849 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.537 -5.484 -9.971 1.00 0.00 O ATOM 0 H GLU A 13 1.323 -5.596 -6.672 1.00 0.00 H new ATOM 0 HA GLU A 13 0.515 -7.925 -8.278 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.190 -6.699 -7.528 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.071 -8.299 -8.232 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.932 -7.339 -10.221 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.054 -5.739 -9.517 1.00 0.00 H new ATOM 165 N PHE A 14 2.106 -8.188 -5.355 1.00 0.00 N ATOM 166 CA PHE A 14 2.274 -9.074 -4.192 1.00 0.00 C ATOM 167 C PHE A 14 2.660 -8.308 -2.915 1.00 0.00 C ATOM 168 O PHE A 14 2.849 -8.925 -1.859 1.00 0.00 O ATOM 169 CB PHE A 14 3.341 -10.141 -4.498 1.00 0.00 C ATOM 170 CG PHE A 14 3.094 -11.456 -3.815 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.307 -12.424 -4.417 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.647 -11.723 -2.575 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.076 -13.636 -3.792 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.420 -12.931 -1.944 1.00 0.00 C ATOM 175 CZ PHE A 14 2.634 -13.889 -2.553 1.00 0.00 C ATOM 0 H PHE A 14 2.672 -7.340 -5.322 1.00 0.00 H new ATOM 0 HA PHE A 14 1.310 -9.547 -4.007 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.381 -10.303 -5.575 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.318 -9.763 -4.196 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.869 -12.230 -5.385 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.264 -10.978 -2.094 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.461 -14.383 -4.271 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.857 -13.126 -0.976 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.456 -14.834 -2.062 1.00 0.00 H new ATOM 185 N ASN A 15 2.761 -6.975 -2.999 1.00 0.00 N ATOM 186 CA ASN A 15 3.140 -6.163 -1.840 1.00 0.00 C ATOM 187 C ASN A 15 2.025 -5.163 -1.444 1.00 0.00 C ATOM 188 O ASN A 15 2.139 -3.959 -1.714 1.00 0.00 O ATOM 189 CB ASN A 15 4.467 -5.439 -2.116 1.00 0.00 C ATOM 190 CG ASN A 15 5.236 -5.111 -0.847 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.050 -5.907 -0.380 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.979 -3.936 -0.286 1.00 0.00 N ATOM 0 H ASN A 15 2.587 -6.441 -3.851 1.00 0.00 H new ATOM 0 HA ASN A 15 3.277 -6.831 -0.990 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.088 -6.062 -2.760 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.266 -4.517 -2.661 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.465 -3.661 0.568 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.296 -3.308 -0.709 1.00 0.00 H new ATOM 199 N PRO A 16 0.908 -5.655 -0.824 1.00 0.00 N ATOM 200 CA PRO A 16 -0.196 -4.804 -0.363 1.00 0.00 C ATOM 201 C PRO A 16 -0.030 -4.400 1.111 1.00 0.00 C ATOM 202 O PRO A 16 0.834 -4.942 1.806 1.00 0.00 O ATOM 203 CB PRO A 16 -1.426 -5.714 -0.538 1.00 0.00 C ATOM 204 CG PRO A 16 -0.907 -7.112 -0.766 1.00 0.00 C ATOM 205 CD PRO A 16 0.589 -7.072 -0.569 1.00 0.00 C ATOM 0 HA PRO A 16 -0.259 -3.865 -0.913 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.062 -5.678 0.346 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.033 -5.385 -1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.368 -7.812 -0.069 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.153 -7.454 -1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.874 -7.377 0.438 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.107 -7.735 -1.261 1.00 0.00 H new ATOM 213 N CYS A 17 -0.864 -3.463 1.587 1.00 0.00 N ATOM 214 CA CYS A 17 -0.804 -3.009 2.984 1.00 0.00 C ATOM 215 C CYS A 17 -1.545 -3.994 3.901 1.00 0.00 C ATOM 216 O CYS A 17 -2.748 -4.221 3.735 1.00 0.00 O ATOM 217 CB CYS A 17 -1.406 -1.603 3.128 1.00 0.00 C ATOM 218 SG CYS A 17 -0.842 -0.399 1.875 1.00 0.00 S ATOM 0 H CYS A 17 -1.585 -3.007 1.028 1.00 0.00 H new ATOM 0 HA CYS A 17 0.244 -2.969 3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.492 -1.680 3.075 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.162 -1.218 4.118 1.00 0.00 H new ATOM 223 N CYS A 18 -0.811 -4.581 4.860 1.00 0.00 N ATOM 224 CA CYS A 18 -1.384 -5.556 5.800 1.00 0.00 C ATOM 225 C CYS A 18 -2.061 -4.899 7.028 1.00 0.00 C ATOM 226 O CYS A 18 -3.084 -5.420 7.483 1.00 0.00 O ATOM 227 CB CYS A 18 -0.324 -6.567 6.256 1.00 0.00 C ATOM 228 SG CYS A 18 1.146 -5.838 7.052 1.00 0.00 S ATOM 0 H CYS A 18 0.182 -4.397 5.004 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.168 -6.078 5.251 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.787 -7.266 6.953 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.000 -7.146 5.391 1.00 0.00 H new ATOM 233 N PRO A 19 -1.535 -3.759 7.598 1.00 0.00 N ATOM 234 CA PRO A 19 -2.161 -3.105 8.764 1.00 0.00 C ATOM 235 C PRO A 19 -3.369 -2.229 8.344 1.00 0.00 C ATOM 236 O PRO A 19 -3.685 -2.192 7.152 1.00 0.00 O ATOM 237 CB PRO A 19 -1.014 -2.254 9.359 1.00 0.00 C ATOM 238 CG PRO A 19 0.186 -2.480 8.490 1.00 0.00 C ATOM 239 CD PRO A 19 -0.327 -3.012 7.188 1.00 0.00 C ATOM 0 HA PRO A 19 -2.570 -3.817 9.481 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.285 -1.198 9.378 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.808 -2.548 10.388 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.737 -1.551 8.340 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.874 -3.187 8.954 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.564 -2.211 6.488 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.402 -3.658 6.698 1.00 0.00 H new ATOM 247 N PRO A 20 -4.088 -1.530 9.293 1.00 0.00 N ATOM 248 CA PRO A 20 -5.257 -0.678 8.945 1.00 0.00 C ATOM 249 C PRO A 20 -4.903 0.549 8.072 1.00 0.00 C ATOM 250 O PRO A 20 -5.084 1.704 8.480 1.00 0.00 O ATOM 251 CB PRO A 20 -5.808 -0.239 10.317 1.00 0.00 C ATOM 252 CG PRO A 20 -5.217 -1.183 11.304 1.00 0.00 C ATOM 253 CD PRO A 20 -3.868 -1.539 10.761 1.00 0.00 C ATOM 0 HA PRO A 20 -5.974 -1.229 8.336 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.527 0.790 10.542 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.897 -0.283 10.335 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.134 -0.721 12.288 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.840 -2.070 11.420 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.109 -0.816 11.060 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.535 -2.515 11.114 1.00 0.00 H new ATOM 261 N LEU A 21 -4.399 0.271 6.863 1.00 0.00 N ATOM 262 CA LEU A 21 -4.029 1.308 5.896 1.00 0.00 C ATOM 263 C LEU A 21 -4.545 0.943 4.505 1.00 0.00 C ATOM 264 O LEU A 21 -4.814 -0.228 4.219 1.00 0.00 O ATOM 265 CB LEU A 21 -2.495 1.510 5.837 1.00 0.00 C ATOM 266 CG LEU A 21 -1.779 2.057 7.100 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.522 3.225 7.745 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.536 0.948 8.110 1.00 0.00 C ATOM 0 H LEU A 21 -4.237 -0.679 6.529 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.487 2.241 6.226 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.042 0.551 5.587 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.280 2.189 5.012 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.816 2.445 6.767 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.973 3.565 8.623 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.604 4.043 7.030 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.519 2.902 8.043 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.033 1.357 8.986 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.490 0.513 8.409 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.911 0.177 7.660 1.00 0.00 H new ATOM 280 N THR A 22 -4.675 1.959 3.652 1.00 0.00 N ATOM 281 CA THR A 22 -5.158 1.780 2.284 1.00 0.00 C ATOM 282 C THR A 22 -4.048 2.091 1.272 1.00 0.00 C ATOM 283 O THR A 22 -3.081 2.783 1.598 1.00 0.00 O ATOM 284 CB THR A 22 -6.420 2.651 2.006 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.843 2.507 0.642 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.189 4.128 2.314 1.00 0.00 C ATOM 0 H THR A 22 -4.449 2.925 3.889 1.00 0.00 H new ATOM 0 HA THR A 22 -5.447 0.735 2.169 1.00 0.00 H new ATOM 0 HB THR A 22 -7.201 2.289 2.674 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.637 3.059 0.486 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.099 4.690 2.103 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.926 4.244 3.366 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.377 4.506 1.693 1.00 0.00 H new ATOM 294 N CYS A 23 -4.204 1.582 0.050 1.00 0.00 N ATOM 295 CA CYS A 23 -3.219 1.797 -1.007 1.00 0.00 C ATOM 296 C CYS A 23 -3.656 2.933 -1.937 1.00 0.00 C ATOM 297 O CYS A 23 -4.564 2.768 -2.761 1.00 0.00 O ATOM 298 CB CYS A 23 -3.012 0.500 -1.794 1.00 0.00 C ATOM 299 SG CYS A 23 -1.424 0.407 -2.685 1.00 0.00 S ATOM 0 H CYS A 23 -5.005 1.017 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.273 2.087 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.079 -0.343 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.825 0.391 -2.512 1.00 0.00 H new ATOM 304 N ILE A 24 -3.010 4.094 -1.776 1.00 0.00 N ATOM 305 CA ILE A 24 -3.305 5.275 -2.587 1.00 0.00 C ATOM 306 C ILE A 24 -2.006 5.843 -3.184 1.00 0.00 C ATOM 307 O ILE A 24 -1.050 6.088 -2.443 1.00 0.00 O ATOM 308 CB ILE A 24 -4.033 6.397 -1.781 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.196 5.810 -0.959 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.540 7.499 -2.724 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.765 6.751 0.091 1.00 0.00 C ATOM 0 H ILE A 24 -2.274 4.238 -1.085 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.979 4.949 -3.380 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.316 6.840 -1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.996 5.520 -1.641 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.853 4.901 -0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.044 8.271 -2.143 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.697 7.938 -3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.239 7.070 -3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.578 6.256 0.621 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.982 7.022 0.799 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.143 7.651 -0.394 1.00 0.00 H new ATOM 323 N PRO A 25 -1.951 6.066 -4.532 1.00 0.00 N ATOM 324 CA PRO A 25 -3.071 5.792 -5.471 1.00 0.00 C ATOM 325 C PRO A 25 -3.358 4.290 -5.669 1.00 0.00 C ATOM 326 O PRO A 25 -4.509 3.859 -5.540 1.00 0.00 O ATOM 327 CB PRO A 25 -2.602 6.443 -6.781 1.00 0.00 C ATOM 328 CG PRO A 25 -1.115 6.479 -6.686 1.00 0.00 C ATOM 329 CD PRO A 25 -0.800 6.680 -5.230 1.00 0.00 C ATOM 0 HA PRO A 25 -4.014 6.188 -5.093 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.928 5.866 -7.647 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.014 7.446 -6.893 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.677 5.552 -7.056 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.704 7.288 -7.290 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.138 6.199 -4.954 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.701 7.737 -4.984 1.00 0.00 H new ATOM 337 N GLY A 26 -2.311 3.508 -5.982 1.00 0.00 N ATOM 338 CA GLY A 26 -2.466 2.069 -6.182 1.00 0.00 C ATOM 339 C GLY A 26 -2.928 1.705 -7.583 1.00 0.00 C ATOM 340 O GLY A 26 -3.670 0.733 -7.758 1.00 0.00 O ATOM 0 H GLY A 26 -1.358 3.851 -6.100 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.515 1.576 -5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.184 1.683 -5.458 1.00 0.00 H new ATOM 344 N ASP A 27 -2.486 2.485 -8.581 1.00 0.00 N ATOM 345 CA ASP A 27 -2.864 2.246 -9.979 1.00 0.00 C ATOM 346 C ASP A 27 -1.673 2.479 -10.936 1.00 0.00 C ATOM 347 O ASP A 27 -1.557 3.562 -11.526 1.00 0.00 O ATOM 348 CB ASP A 27 -4.053 3.139 -10.377 1.00 0.00 C ATOM 349 CG ASP A 27 -5.344 2.738 -9.686 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.081 1.898 -10.245 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.617 3.263 -8.585 1.00 0.00 O ATOM 0 H ASP A 27 -1.868 3.285 -8.445 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.163 1.201 -10.066 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.821 4.176 -10.132 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.193 3.090 -11.457 1.00 0.00 H new ATOM 356 N PRO A 28 -0.741 1.484 -11.094 1.00 0.00 N ATOM 357 CA PRO A 28 -0.767 0.171 -10.409 1.00 0.00 C ATOM 358 C PRO A 28 -0.178 0.227 -8.994 1.00 0.00 C ATOM 359 O PRO A 28 -0.633 -0.488 -8.097 1.00 0.00 O ATOM 360 CB PRO A 28 0.108 -0.726 -11.303 1.00 0.00 C ATOM 361 CG PRO A 28 0.597 0.135 -12.432 1.00 0.00 C ATOM 362 CD PRO A 28 0.417 1.562 -11.998 1.00 0.00 C ATOM 0 HA PRO A 28 -1.789 -0.187 -10.282 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.945 -1.136 -10.738 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.466 -1.572 -11.682 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.644 -0.073 -12.652 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.034 -0.066 -13.343 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.302 1.945 -11.490 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.226 2.221 -12.845 1.00 0.00 H new ATOM 370 N TYR A 29 0.838 1.086 -8.813 1.00 0.00 N ATOM 371 CA TYR A 29 1.515 1.251 -7.522 1.00 0.00 C ATOM 372 C TYR A 29 0.816 2.300 -6.662 1.00 0.00 C ATOM 373 O TYR A 29 0.156 3.206 -7.183 1.00 0.00 O ATOM 374 CB TYR A 29 2.980 1.655 -7.732 1.00 0.00 C ATOM 375 CG TYR A 29 3.812 0.620 -8.466 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.805 0.549 -9.854 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.602 -0.285 -7.768 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.559 -0.393 -10.526 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.360 -1.231 -8.432 1.00 0.00 C ATOM 380 CZ TYR A 29 5.335 -1.281 -9.810 1.00 0.00 C ATOM 381 OH TYR A 29 6.089 -2.221 -10.475 1.00 0.00 O ATOM 0 H TYR A 29 1.209 1.681 -9.554 1.00 0.00 H new ATOM 0 HA TYR A 29 1.475 0.293 -7.004 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.011 2.591 -8.290 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.435 1.848 -6.760 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.199 1.243 -10.417 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.624 -0.249 -6.689 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.541 -0.434 -11.605 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.969 -1.927 -7.875 1.00 0.00 H new ATOM 0 HH TYR A 29 6.578 -2.768 -9.825 1.00 0.00 H new ATOM 391 N GLY A 30 0.964 2.162 -5.343 1.00 0.00 N ATOM 392 CA GLY A 30 0.348 3.094 -4.417 1.00 0.00 C ATOM 393 C GLY A 30 1.120 3.232 -3.120 1.00 0.00 C ATOM 394 O GLY A 30 2.270 2.793 -3.024 1.00 0.00 O ATOM 0 H GLY A 30 1.503 1.417 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.268 4.072 -4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.667 2.763 -4.197 1.00 0.00 H new ATOM 398 N ILE A 31 0.483 3.856 -2.124 1.00 0.00 N ATOM 399 CA ILE A 31 1.089 4.068 -0.802 1.00 0.00 C ATOM 400 C ILE A 31 0.082 3.675 0.289 1.00 0.00 C ATOM 401 O ILE A 31 -1.130 3.723 0.065 1.00 0.00 O ATOM 402 CB ILE A 31 1.532 5.561 -0.590 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.224 6.173 -1.848 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.432 5.715 0.646 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.520 5.501 -2.302 1.00 0.00 C ATOM 0 H ILE A 31 -0.463 4.228 -2.209 1.00 0.00 H new ATOM 0 HA ILE A 31 1.981 3.444 -0.740 1.00 0.00 H new ATOM 0 HB ILE A 31 0.614 6.123 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.516 6.145 -2.676 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.436 7.223 -1.645 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.718 6.761 0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.890 5.388 1.534 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.327 5.105 0.522 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.906 6.013 -3.183 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.257 5.552 -1.500 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.322 4.457 -2.547 1.00 0.00 H new ATOM 417 N CYS A 32 0.592 3.294 1.466 1.00 0.00 N ATOM 418 CA CYS A 32 -0.261 2.902 2.593 1.00 0.00 C ATOM 419 C CYS A 32 -0.660 4.131 3.421 1.00 0.00 C ATOM 420 O CYS A 32 0.126 4.624 4.243 1.00 0.00 O ATOM 421 CB CYS A 32 0.453 1.866 3.472 1.00 0.00 C ATOM 422 SG CYS A 32 0.910 0.318 2.615 1.00 0.00 S ATOM 0 H CYS A 32 1.592 3.249 1.662 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.169 2.448 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.356 2.318 3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.191 1.621 4.316 1.00 0.00 H new ATOM 427 N TYR A 33 -1.880 4.634 3.177 1.00 0.00 N ATOM 428 CA TYR A 33 -2.392 5.805 3.884 1.00 0.00 C ATOM 429 C TYR A 33 -3.466 5.417 4.898 1.00 0.00 C ATOM 430 O TYR A 33 -4.122 4.384 4.752 1.00 0.00 O ATOM 431 CB TYR A 33 -2.957 6.812 2.879 1.00 0.00 C ATOM 432 CG TYR A 33 -1.922 7.752 2.290 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.449 8.840 3.019 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.425 7.561 1.004 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.513 9.705 2.484 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.491 8.424 0.464 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.038 9.493 1.208 1.00 0.00 C ATOM 438 OH TYR A 33 0.892 10.354 0.673 1.00 0.00 O ATOM 0 H TYR A 33 -2.527 4.243 2.493 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.566 6.261 4.430 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.439 6.267 2.068 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.730 7.403 3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.820 9.011 4.019 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.775 6.724 0.418 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.156 10.543 3.064 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.117 8.262 -0.536 1.00 0.00 H new ATOM 0 HH TYR A 33 1.123 10.063 -0.234 1.00 0.00 H new ATOM 448 N ILE A 34 -3.637 6.261 5.923 1.00 0.00 N ATOM 449 CA ILE A 34 -4.632 6.025 6.974 1.00 0.00 C ATOM 450 C ILE A 34 -5.968 6.711 6.626 1.00 0.00 C ATOM 451 O ILE A 34 -5.989 7.880 6.230 1.00 0.00 O ATOM 452 CB ILE A 34 -4.090 6.474 8.377 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.999 5.952 9.510 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.917 8.000 8.468 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.271 5.671 10.814 1.00 0.00 C ATOM 0 H ILE A 34 -3.096 7.117 6.046 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.821 4.953 7.032 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.101 6.032 8.498 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.785 6.684 9.696 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.488 5.037 9.176 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.540 8.265 9.456 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.209 8.332 7.708 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.879 8.486 8.304 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.982 5.308 11.557 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.503 4.915 10.647 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.805 6.588 11.175 1.00 0.00 H new ATOM 467 N ILE A 35 -7.063 5.961 6.775 1.00 0.00 N ATOM 468 CA ILE A 35 -8.407 6.470 6.483 1.00 0.00 C ATOM 469 C ILE A 35 -9.360 6.230 7.657 1.00 0.00 C ATOM 470 O ILE A 35 -9.911 7.221 8.181 1.00 0.00 O ATOM 471 CB ILE A 35 -9.006 5.864 5.175 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.797 4.340 5.079 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.404 6.550 3.957 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.014 3.533 5.476 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.538 5.057 8.047 1.00 0.00 O ATOM 0 H ILE A 35 -7.045 4.994 7.098 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.299 7.544 6.329 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.081 6.040 5.204 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.520 4.084 4.056 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.960 4.056 5.717 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.829 6.120 3.050 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.628 7.616 3.992 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.324 6.406 3.955 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.792 2.470 5.383 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.280 3.759 6.509 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.848 3.788 4.823 1.00 0.00 H new TER 487 ILE A 35