USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 319 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 Single : A 1 ILE N :NH3+ -175:sc= -1.21! (180deg=-1.6!) USER MOD Single : A 2 MET CE :methyl 147:sc= -0.299 (180deg=-1.22) USER MOD Single : A 6 MET CE :methyl -174:sc= -3.8 (180deg=-3.96) USER MOD Single : A 7 GLN : amide:sc= -1.99! C(o=-2!,f=-3.4!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.42 X(o=-0.42,f=-0.022) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.14) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0372 X(o=-0.037,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= -6.9! (180deg=-7.8!) USER MOD Single : A 27 MET CE :methyl -174:sc= -4.31! (180deg=-5.46!) USER MOD Single : A 30 THR OG1 : rot -54:sc= 1.27 USER MOD Single : A 31 TYR OH : rot 2:sc= -0.727! USER MOD Single : A 34 ASN : amide:sc= -2.4! K(o=-2.4!,f=-0.13) USER MOD Single : A 36 ASN : amide:sc= -3.33! K(o=-3.3!,f=-0.25) USER MOD Single : A 37 GLN : amide:sc= -5.6! C(o=-5.6!,f=-5.3!) USER MOD Single : A 38 LYS NZ :NH3+ 140:sc= 1.13 (180deg=0.148) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.089 16.124 -7.044 1.00 0.00 N ATOM 2 CA ILE A 1 3.189 15.307 -7.899 1.00 0.00 C ATOM 3 C ILE A 1 3.762 13.912 -8.122 1.00 0.00 C ATOM 4 O ILE A 1 4.685 13.729 -8.917 1.00 0.00 O ATOM 5 CB ILE A 1 2.957 15.976 -9.267 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.797 17.250 -9.385 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.482 16.288 -9.461 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.071 17.061 -10.179 1.00 0.00 C ATOM 0 H1 ILE A 1 3.637 17.038 -6.838 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.273 15.620 -6.153 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.987 16.287 -7.542 1.00 0.00 H new ATOM 0 HA ILE A 1 2.237 15.228 -7.373 1.00 0.00 H new ATOM 0 HB ILE A 1 3.268 15.284 -10.050 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.197 18.029 -9.856 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.050 17.603 -8.385 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.335 16.760 -10.432 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.906 15.364 -9.416 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.147 16.964 -8.674 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.616 18.004 -10.222 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.691 16.305 -9.697 1.00 0.00 H new ATOM 0 HD13 ILE A 1 4.825 16.738 -11.190 1.00 0.00 H new ATOM 22 N MET A 2 3.210 12.931 -7.417 1.00 0.00 N ATOM 23 CA MET A 2 3.666 11.552 -7.539 1.00 0.00 C ATOM 24 C MET A 2 2.516 10.630 -7.928 1.00 0.00 C ATOM 25 O MET A 2 1.346 10.976 -7.763 1.00 0.00 O ATOM 26 CB MET A 2 4.289 11.080 -6.223 1.00 0.00 C ATOM 27 CG MET A 2 3.534 9.934 -5.570 1.00 0.00 C ATOM 28 SD MET A 2 3.397 10.123 -3.781 1.00 0.00 S ATOM 29 CE MET A 2 2.496 11.668 -3.673 1.00 0.00 C ATOM 0 H MET A 2 2.446 13.065 -6.755 1.00 0.00 H new ATOM 0 HA MET A 2 4.420 11.514 -8.325 1.00 0.00 H new ATOM 0 HB2 MET A 2 5.317 10.768 -6.408 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.331 11.919 -5.529 1.00 0.00 H new ATOM 0 HG2 MET A 2 2.535 9.869 -6.002 1.00 0.00 H new ATOM 0 HG3 MET A 2 4.041 8.995 -5.795 1.00 0.00 H new ATOM 0 HE1 MET A 2 1.846 11.650 -2.798 1.00 0.00 H new ATOM 0 HE2 MET A 2 3.201 12.495 -3.584 1.00 0.00 H new ATOM 0 HE3 MET A 2 1.892 11.801 -4.571 1.00 0.00 H new ATOM 39 N PHE A 3 2.857 9.453 -8.444 1.00 0.00 N ATOM 40 CA PHE A 3 1.851 8.479 -8.856 1.00 0.00 C ATOM 41 C PHE A 3 1.975 7.194 -8.042 1.00 0.00 C ATOM 42 O PHE A 3 1.003 6.726 -7.452 1.00 0.00 O ATOM 43 CB PHE A 3 1.991 8.169 -10.346 1.00 0.00 C ATOM 44 CG PHE A 3 0.674 8.077 -11.066 1.00 0.00 C ATOM 45 CD1 PHE A 3 -0.171 6.999 -10.857 1.00 0.00 C ATOM 46 CD2 PHE A 3 0.283 9.070 -11.948 1.00 0.00 C ATOM 47 CE1 PHE A 3 -1.383 6.912 -11.515 1.00 0.00 C ATOM 48 CE2 PHE A 3 -0.928 8.988 -12.611 1.00 0.00 C ATOM 49 CZ PHE A 3 -1.762 7.910 -12.393 1.00 0.00 C ATOM 0 H PHE A 3 3.821 9.151 -8.587 1.00 0.00 H new ATOM 0 HA PHE A 3 0.867 8.910 -8.674 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.599 8.943 -10.814 1.00 0.00 H new ATOM 0 HB3 PHE A 3 2.527 7.227 -10.464 1.00 0.00 H new ATOM 0 HD1 PHE A 3 0.121 6.217 -10.172 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.930 9.917 -12.120 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.033 6.066 -11.344 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -1.221 9.767 -13.299 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.709 7.846 -12.908 1.00 0.00 H new ATOM 59 N PHE A 4 3.179 6.632 -8.013 1.00 0.00 N ATOM 60 CA PHE A 4 3.430 5.401 -7.271 1.00 0.00 C ATOM 61 C PHE A 4 2.821 5.480 -5.875 1.00 0.00 C ATOM 62 O PHE A 4 3.529 5.665 -4.886 1.00 0.00 O ATOM 63 CB PHE A 4 4.933 5.143 -7.169 1.00 0.00 C ATOM 64 CG PHE A 4 5.292 3.685 -7.129 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.307 2.714 -7.221 1.00 0.00 C ATOM 66 CD2 PHE A 4 6.612 3.286 -6.999 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.634 1.371 -7.184 1.00 0.00 C ATOM 68 CE2 PHE A 4 6.945 1.946 -6.960 1.00 0.00 C ATOM 69 CZ PHE A 4 5.954 0.986 -7.053 1.00 0.00 C ATOM 0 H PHE A 4 3.996 7.009 -8.494 1.00 0.00 H new ATOM 0 HA PHE A 4 2.962 4.576 -7.809 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.431 5.608 -8.020 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.316 5.628 -6.271 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.273 3.010 -7.323 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.390 4.031 -6.927 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.858 0.624 -7.257 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.978 1.648 -6.857 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.212 -0.062 -7.023 1.00 0.00 H new ATOM 79 N GLU A 5 1.500 5.343 -5.802 1.00 0.00 N ATOM 80 CA GLU A 5 0.794 5.402 -4.527 1.00 0.00 C ATOM 81 C GLU A 5 -0.394 4.445 -4.515 1.00 0.00 C ATOM 82 O GLU A 5 -1.481 4.785 -4.983 1.00 0.00 O ATOM 83 CB GLU A 5 0.318 6.830 -4.253 1.00 0.00 C ATOM 84 CG GLU A 5 -0.080 7.073 -2.807 1.00 0.00 C ATOM 85 CD GLU A 5 -0.904 8.335 -2.634 1.00 0.00 C ATOM 86 OE1 GLU A 5 -0.469 9.400 -3.123 1.00 0.00 O ATOM 87 OE2 GLU A 5 -1.983 8.258 -2.010 1.00 0.00 O ATOM 0 H GLU A 5 0.898 5.190 -6.611 1.00 0.00 H new ATOM 0 HA GLU A 5 1.486 5.098 -3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.111 7.527 -4.524 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.533 7.050 -4.897 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.650 6.218 -2.442 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.818 7.143 -2.193 1.00 0.00 H new ATOM 94 N MET A 6 -0.180 3.250 -3.976 1.00 0.00 N ATOM 95 CA MET A 6 -1.234 2.245 -3.900 1.00 0.00 C ATOM 96 C MET A 6 -2.447 2.790 -3.154 1.00 0.00 C ATOM 97 O MET A 6 -2.500 3.975 -2.823 1.00 0.00 O ATOM 98 CB MET A 6 -0.717 0.982 -3.207 1.00 0.00 C ATOM 99 CG MET A 6 0.213 0.148 -4.073 1.00 0.00 C ATOM 100 SD MET A 6 1.947 0.349 -3.623 1.00 0.00 S ATOM 101 CE MET A 6 2.516 1.418 -4.942 1.00 0.00 C ATOM 0 H MET A 6 0.714 2.953 -3.585 1.00 0.00 H new ATOM 0 HA MET A 6 -1.537 1.992 -4.916 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.192 1.267 -2.295 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.567 0.369 -2.907 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.061 -0.903 -3.986 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.078 0.427 -5.118 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.595 1.548 -4.865 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.272 0.969 -5.905 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.027 2.389 -4.860 1.00 0.00 H new ATOM 111 N GLN A 7 -3.418 1.922 -2.893 1.00 0.00 N ATOM 112 CA GLN A 7 -4.629 2.326 -2.185 1.00 0.00 C ATOM 113 C GLN A 7 -4.688 1.690 -0.799 1.00 0.00 C ATOM 114 O GLN A 7 -4.662 0.466 -0.666 1.00 0.00 O ATOM 115 CB GLN A 7 -5.869 1.939 -2.993 1.00 0.00 C ATOM 116 CG GLN A 7 -6.278 2.985 -4.017 1.00 0.00 C ATOM 117 CD GLN A 7 -6.180 4.398 -3.478 1.00 0.00 C ATOM 118 OE1 GLN A 7 -5.085 4.927 -3.286 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.327 5.017 -3.231 1.00 0.00 N ATOM 0 H GLN A 7 -3.392 0.938 -3.159 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.606 3.409 -2.065 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.679 0.996 -3.505 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.700 1.768 -2.308 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.644 2.892 -4.899 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.302 2.793 -4.338 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.212 4.540 -3.405 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.324 5.970 -2.867 1.00 0.00 H new ATOM 128 N ALA A 8 -4.768 2.527 0.229 1.00 0.00 N ATOM 129 CA ALA A 8 -4.830 2.045 1.602 1.00 0.00 C ATOM 130 C ALA A 8 -5.778 0.857 1.724 1.00 0.00 C ATOM 131 O ALA A 8 -6.994 1.007 1.612 1.00 0.00 O ATOM 132 CB ALA A 8 -5.262 3.164 2.538 1.00 0.00 C ATOM 0 H ALA A 8 -4.791 3.543 0.137 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.832 1.713 1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.303 2.788 3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.545 3.983 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.248 3.524 2.244 1.00 0.00 H new ATOM 138 N CYS A 9 -5.213 -0.322 1.955 1.00 0.00 N ATOM 139 CA CYS A 9 -6.008 -1.537 2.095 1.00 0.00 C ATOM 140 C CYS A 9 -7.392 -1.222 2.654 1.00 0.00 C ATOM 141 O CYS A 9 -8.354 -1.938 2.389 1.00 0.00 O ATOM 142 CB CYS A 9 -5.292 -2.535 3.008 1.00 0.00 C ATOM 143 SG CYS A 9 -5.827 -4.263 2.790 1.00 0.00 S ATOM 0 H CYS A 9 -4.207 -0.463 2.049 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.128 -1.979 1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.219 -2.473 2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.456 -2.244 4.045 1.00 0.00 H new ATOM 148 N TRP A 10 -7.481 -0.148 3.432 1.00 0.00 N ATOM 149 CA TRP A 10 -8.745 0.259 4.029 1.00 0.00 C ATOM 150 C TRP A 10 -9.602 1.022 3.025 1.00 0.00 C ATOM 151 O TRP A 10 -10.727 0.625 2.723 1.00 0.00 O ATOM 152 CB TRP A 10 -8.487 1.133 5.256 1.00 0.00 C ATOM 153 CG TRP A 10 -7.065 1.580 5.375 1.00 0.00 C ATOM 154 CD1 TRP A 10 -5.979 0.819 5.699 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.583 2.903 5.170 1.00 0.00 C ATOM 156 NE1 TRP A 10 -4.846 1.601 5.705 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.195 2.887 5.381 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.202 4.098 4.824 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.412 4.032 5.258 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.430 5.238 4.700 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.047 5.197 4.916 1.00 0.00 C ATOM 0 H TRP A 10 -6.692 0.455 3.663 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.283 -0.640 4.330 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.134 2.009 5.212 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.763 0.578 6.153 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.005 -0.238 5.918 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.902 1.277 5.916 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.268 4.135 4.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.345 4.003 5.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.900 6.173 4.433 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.469 6.103 4.811 1.00 0.00 H new ATOM 172 N SER A 11 -9.061 2.124 2.514 1.00 0.00 N ATOM 173 CA SER A 11 -9.772 2.948 1.544 1.00 0.00 C ATOM 174 C SER A 11 -10.339 2.101 0.409 1.00 0.00 C ATOM 175 O SER A 11 -10.954 2.622 -0.519 1.00 0.00 O ATOM 176 CB SER A 11 -8.840 4.022 0.978 1.00 0.00 C ATOM 177 OG SER A 11 -9.137 5.295 1.523 1.00 0.00 O ATOM 0 H SER A 11 -8.131 2.467 2.756 1.00 0.00 H new ATOM 0 HA SER A 11 -10.604 3.429 2.059 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.805 3.762 1.198 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.937 4.056 -0.107 1.00 0.00 H new ATOM 0 HG SER A 11 -8.526 5.963 1.146 1.00 0.00 H new ATOM 183 N HIS A 12 -10.127 0.791 0.489 1.00 0.00 N ATOM 184 CA HIS A 12 -10.617 -0.124 -0.534 1.00 0.00 C ATOM 185 C HIS A 12 -11.456 -1.239 0.088 1.00 0.00 C ATOM 186 O HIS A 12 -12.229 -1.903 -0.601 1.00 0.00 O ATOM 187 CB HIS A 12 -9.447 -0.726 -1.314 1.00 0.00 C ATOM 188 CG HIS A 12 -9.580 -0.572 -2.798 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.682 -1.008 -3.504 1.00 0.00 N ATOM 190 CD2 HIS A 12 -8.740 -0.029 -3.711 1.00 0.00 C ATOM 191 CE1 HIS A 12 -10.513 -0.737 -4.787 1.00 0.00 C ATOM 192 NE2 HIS A 12 -9.345 -0.144 -4.938 1.00 0.00 N ATOM 0 H HIS A 12 -9.620 0.341 1.251 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.248 0.442 -1.219 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.521 -0.252 -0.988 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.365 -1.786 -1.072 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.775 0.412 -3.511 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.213 -0.963 -5.578 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.954 0.177 -5.824 1.00 0.00 H new ATOM 201 N SER A 13 -11.296 -1.436 1.393 1.00 0.00 N ATOM 202 CA SER A 13 -12.039 -2.470 2.105 1.00 0.00 C ATOM 203 C SER A 13 -11.439 -3.848 1.843 1.00 0.00 C ATOM 204 O SER A 13 -12.023 -4.666 1.134 1.00 0.00 O ATOM 205 CB SER A 13 -13.509 -2.453 1.684 1.00 0.00 C ATOM 206 OG SER A 13 -14.316 -3.147 2.619 1.00 0.00 O ATOM 0 H SER A 13 -10.660 -0.894 1.978 1.00 0.00 H new ATOM 0 HA SER A 13 -11.972 -2.261 3.173 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.853 -1.423 1.596 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.614 -2.909 0.700 1.00 0.00 H new ATOM 0 HG SER A 13 -15.251 -3.120 2.327 1.00 0.00 H new ATOM 212 N GLY A 14 -10.268 -4.095 2.421 1.00 0.00 N ATOM 213 CA GLY A 14 -9.607 -5.373 2.241 1.00 0.00 C ATOM 214 C GLY A 14 -9.188 -5.999 3.557 1.00 0.00 C ATOM 215 O GLY A 14 -9.821 -5.771 4.587 1.00 0.00 O ATOM 0 H GLY A 14 -9.765 -3.432 3.011 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.276 -6.054 1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.728 -5.239 1.610 1.00 0.00 H new ATOM 219 N VAL A 15 -8.121 -6.790 3.522 1.00 0.00 N ATOM 220 CA VAL A 15 -7.621 -7.451 4.720 1.00 0.00 C ATOM 221 C VAL A 15 -6.096 -7.443 4.760 1.00 0.00 C ATOM 222 O VAL A 15 -5.441 -7.215 3.743 1.00 0.00 O ATOM 223 CB VAL A 15 -8.119 -8.906 4.807 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.843 -9.485 6.186 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.600 -8.983 4.475 1.00 0.00 C ATOM 0 H VAL A 15 -7.586 -6.988 2.676 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.005 -6.891 5.573 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.574 -9.501 4.074 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.202 -10.513 6.227 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.771 -9.467 6.380 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.358 -8.890 6.940 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.934 -10.018 4.541 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.163 -8.374 5.182 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.766 -8.612 3.463 1.00 0.00 H new ATOM 235 N CYS A 16 -5.539 -7.695 5.939 1.00 0.00 N ATOM 236 CA CYS A 16 -4.089 -7.720 6.111 1.00 0.00 C ATOM 237 C CYS A 16 -3.677 -8.851 7.048 1.00 0.00 C ATOM 238 O CYS A 16 -4.006 -8.839 8.233 1.00 0.00 O ATOM 239 CB CYS A 16 -3.595 -6.381 6.659 1.00 0.00 C ATOM 240 SG CYS A 16 -3.554 -5.042 5.423 1.00 0.00 S ATOM 0 H CYS A 16 -6.068 -7.885 6.790 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.633 -7.893 5.136 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.239 -6.079 7.485 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.593 -6.515 7.068 1.00 0.00 H new ATOM 245 N ARG A 17 -2.957 -9.828 6.507 1.00 0.00 N ATOM 246 CA ARG A 17 -2.504 -10.966 7.296 1.00 0.00 C ATOM 247 C ARG A 17 -0.981 -11.025 7.349 1.00 0.00 C ATOM 248 O ARG A 17 -0.297 -10.117 6.879 1.00 0.00 O ATOM 249 CB ARG A 17 -3.054 -12.269 6.711 1.00 0.00 C ATOM 250 CG ARG A 17 -3.883 -12.067 5.455 1.00 0.00 C ATOM 251 CD ARG A 17 -5.310 -12.562 5.642 1.00 0.00 C ATOM 252 NE ARG A 17 -5.740 -12.472 7.036 1.00 0.00 N ATOM 253 CZ ARG A 17 -5.614 -13.465 7.910 1.00 0.00 C ATOM 254 NH1 ARG A 17 -5.073 -14.617 7.536 1.00 0.00 N ATOM 255 NH2 ARG A 17 -6.029 -13.307 9.160 1.00 0.00 N ATOM 0 H ARG A 17 -2.675 -9.854 5.527 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.879 -10.842 8.312 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.222 -12.936 6.484 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.665 -12.767 7.464 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.895 -11.009 5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.419 -12.597 4.623 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.983 -11.976 5.016 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.382 -13.596 5.306 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.160 -11.599 7.356 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.753 -14.742 6.576 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.977 -15.378 8.209 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.445 -12.423 9.451 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.932 -14.070 9.830 1.00 0.00 H new ATOM 269 N ASP A 18 -0.458 -12.101 7.927 1.00 0.00 N ATOM 270 CA ASP A 18 0.983 -12.284 8.047 1.00 0.00 C ATOM 271 C ASP A 18 1.612 -12.536 6.682 1.00 0.00 C ATOM 272 O ASP A 18 1.168 -13.404 5.930 1.00 0.00 O ATOM 273 CB ASP A 18 1.295 -13.448 8.987 1.00 0.00 C ATOM 274 CG ASP A 18 0.079 -13.896 9.775 1.00 0.00 C ATOM 275 OD1 ASP A 18 -0.728 -14.675 9.228 1.00 0.00 O ATOM 276 OD2 ASP A 18 -0.064 -13.471 10.940 1.00 0.00 O ATOM 0 H ASP A 18 -1.013 -12.861 8.321 1.00 0.00 H new ATOM 0 HA ASP A 18 1.407 -11.369 8.461 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.678 -14.287 8.407 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.084 -13.152 9.678 1.00 0.00 H new ATOM 281 N LYS A 19 2.651 -11.770 6.368 1.00 0.00 N ATOM 282 CA LYS A 19 3.347 -11.907 5.094 1.00 0.00 C ATOM 283 C LYS A 19 3.686 -13.367 4.812 1.00 0.00 C ATOM 284 O LYS A 19 4.242 -13.694 3.761 1.00 0.00 O ATOM 285 CB LYS A 19 4.626 -11.068 5.098 1.00 0.00 C ATOM 286 CG LYS A 19 5.725 -11.640 5.979 1.00 0.00 C ATOM 287 CD LYS A 19 5.169 -12.161 7.295 1.00 0.00 C ATOM 288 CE LYS A 19 5.913 -13.400 7.763 1.00 0.00 C ATOM 289 NZ LYS A 19 7.388 -13.192 7.778 1.00 0.00 N ATOM 0 H LYS A 19 3.030 -11.047 6.979 1.00 0.00 H new ATOM 0 HA LYS A 19 2.685 -11.548 4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.998 -10.982 4.077 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.388 -10.060 5.436 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.232 -12.448 5.452 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.471 -10.871 6.177 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.242 -11.383 8.055 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.111 -12.394 7.177 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.575 -13.670 8.763 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.671 -14.237 7.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.842 -13.966 8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.747 -13.179 6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.606 -12.286 8.239 1.00 0.00 H new ATOM 303 N SER A 20 3.352 -14.242 5.755 1.00 0.00 N ATOM 304 CA SER A 20 3.625 -15.667 5.609 1.00 0.00 C ATOM 305 C SER A 20 2.329 -16.467 5.546 1.00 0.00 C ATOM 306 O SER A 20 2.323 -17.676 5.780 1.00 0.00 O ATOM 307 CB SER A 20 4.484 -16.161 6.772 1.00 0.00 C ATOM 308 OG SER A 20 5.621 -16.867 6.306 1.00 0.00 O ATOM 0 H SER A 20 2.891 -13.989 6.629 1.00 0.00 H new ATOM 0 HA SER A 20 4.167 -15.814 4.675 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.803 -15.313 7.378 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.890 -16.808 7.417 1.00 0.00 H new ATOM 0 HG SER A 20 6.154 -17.170 7.071 1.00 0.00 H new ATOM 314 N GLU A 21 1.233 -15.786 5.233 1.00 0.00 N ATOM 315 CA GLU A 21 -0.064 -16.428 5.140 1.00 0.00 C ATOM 316 C GLU A 21 -0.277 -17.029 3.763 1.00 0.00 C ATOM 317 O GLU A 21 0.312 -16.590 2.774 1.00 0.00 O ATOM 318 CB GLU A 21 -1.178 -15.428 5.444 1.00 0.00 C ATOM 319 CG GLU A 21 -2.249 -15.973 6.370 1.00 0.00 C ATOM 320 CD GLU A 21 -3.625 -15.978 5.733 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.851 -15.171 4.807 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.475 -16.786 6.159 1.00 0.00 O ATOM 0 H GLU A 21 1.222 -14.785 5.039 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.092 -17.230 5.877 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.741 -14.536 5.893 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.642 -15.119 4.508 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.986 -16.989 6.665 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.276 -15.374 7.280 1.00 0.00 H new ATOM 329 N ARG A 22 -1.123 -18.038 3.717 1.00 0.00 N ATOM 330 CA ARG A 22 -1.439 -18.731 2.483 1.00 0.00 C ATOM 331 C ARG A 22 -2.769 -18.252 1.913 1.00 0.00 C ATOM 332 O ARG A 22 -3.087 -18.507 0.751 1.00 0.00 O ATOM 333 CB ARG A 22 -1.496 -20.231 2.750 1.00 0.00 C ATOM 334 CG ARG A 22 -0.200 -20.951 2.428 1.00 0.00 C ATOM 335 CD ARG A 22 -0.325 -21.788 1.166 1.00 0.00 C ATOM 336 NE ARG A 22 0.972 -22.029 0.539 1.00 0.00 N ATOM 337 CZ ARG A 22 1.607 -21.133 -0.209 1.00 0.00 C ATOM 338 NH1 ARG A 22 1.067 -19.940 -0.421 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.782 -21.427 -0.746 1.00 0.00 N ATOM 0 H ARG A 22 -1.612 -18.402 4.535 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.661 -18.516 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.744 -20.397 3.798 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.302 -20.667 2.159 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.601 -20.222 2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.079 -21.592 3.264 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.793 -22.742 1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.981 -21.281 0.458 1.00 0.00 H new ATOM 0 HE ARG A 22 1.415 -22.936 0.683 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.163 -19.709 -0.009 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.556 -19.254 -0.995 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.201 -22.343 -0.586 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.267 -20.737 -1.320 1.00 0.00 H new ATOM 353 N ASN A 23 -3.544 -17.561 2.740 1.00 0.00 N ATOM 354 CA ASN A 23 -4.842 -17.047 2.324 1.00 0.00 C ATOM 355 C ASN A 23 -4.845 -15.524 2.309 1.00 0.00 C ATOM 356 O ASN A 23 -5.483 -14.886 3.148 1.00 0.00 O ATOM 357 CB ASN A 23 -5.940 -17.562 3.255 1.00 0.00 C ATOM 358 CG ASN A 23 -7.289 -17.648 2.569 1.00 0.00 C ATOM 359 OD1 ASN A 23 -8.230 -16.943 2.936 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.390 -18.514 1.568 1.00 0.00 N ATOM 0 H ASN A 23 -3.295 -17.344 3.705 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.037 -17.402 1.312 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.662 -18.548 3.629 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.017 -16.903 4.120 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.274 -18.616 1.069 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.584 -19.078 1.298 1.00 0.00 H new ATOM 367 N CYS A 24 -4.128 -14.943 1.353 1.00 0.00 N ATOM 368 CA CYS A 24 -4.051 -13.493 1.232 1.00 0.00 C ATOM 369 C CYS A 24 -3.980 -13.067 -0.229 1.00 0.00 C ATOM 370 O CYS A 24 -2.895 -12.854 -0.772 1.00 0.00 O ATOM 371 CB CYS A 24 -2.830 -12.963 1.988 1.00 0.00 C ATOM 372 SG CYS A 24 -3.064 -11.309 2.716 1.00 0.00 S ATOM 0 H CYS A 24 -3.592 -15.454 0.651 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.956 -13.071 1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.575 -13.665 2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.980 -12.931 1.306 1.00 0.00 H new ATOM 377 N LYS A 25 -5.142 -12.942 -0.864 1.00 0.00 N ATOM 378 CA LYS A 25 -5.206 -12.535 -2.262 1.00 0.00 C ATOM 379 C LYS A 25 -4.472 -11.216 -2.471 1.00 0.00 C ATOM 380 O LYS A 25 -4.953 -10.156 -2.072 1.00 0.00 O ATOM 381 CB LYS A 25 -6.663 -12.400 -2.712 1.00 0.00 C ATOM 382 CG LYS A 25 -7.622 -12.087 -1.576 1.00 0.00 C ATOM 383 CD LYS A 25 -8.781 -13.070 -1.538 1.00 0.00 C ATOM 384 CE LYS A 25 -8.782 -13.878 -0.250 1.00 0.00 C ATOM 385 NZ LYS A 25 -7.460 -13.837 0.435 1.00 0.00 N ATOM 0 H LYS A 25 -6.050 -13.117 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.721 -13.303 -2.864 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.732 -11.612 -3.462 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.973 -13.327 -3.194 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.086 -12.118 -0.627 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.007 -11.074 -1.692 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.722 -12.528 -1.630 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.716 -13.744 -2.392 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.550 -13.491 0.420 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.044 -14.913 -0.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.461 -14.505 1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.712 -14.101 -0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.283 -12.876 0.790 1.00 0.00 H new ATOM 399 N PRO A 26 -3.289 -11.268 -3.100 1.00 0.00 N ATOM 400 CA PRO A 26 -2.473 -10.080 -3.363 1.00 0.00 C ATOM 401 C PRO A 26 -3.268 -8.958 -4.021 1.00 0.00 C ATOM 402 O PRO A 26 -3.632 -9.047 -5.194 1.00 0.00 O ATOM 403 CB PRO A 26 -1.373 -10.587 -4.307 1.00 0.00 C ATOM 404 CG PRO A 26 -1.788 -11.965 -4.715 1.00 0.00 C ATOM 405 CD PRO A 26 -2.650 -12.487 -3.603 1.00 0.00 C ATOM 0 HA PRO A 26 -2.087 -9.648 -2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.272 -9.936 -5.175 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.405 -10.602 -3.806 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.337 -11.944 -5.656 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.919 -12.605 -4.867 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.382 -13.211 -3.962 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.061 -12.985 -2.832 1.00 0.00 H new ATOM 413 N MET A 27 -3.527 -7.900 -3.260 1.00 0.00 N ATOM 414 CA MET A 27 -4.273 -6.754 -3.765 1.00 0.00 C ATOM 415 C MET A 27 -3.324 -5.626 -4.159 1.00 0.00 C ATOM 416 O MET A 27 -2.626 -5.065 -3.315 1.00 0.00 O ATOM 417 CB MET A 27 -5.265 -6.258 -2.711 1.00 0.00 C ATOM 418 CG MET A 27 -6.713 -6.564 -3.048 1.00 0.00 C ATOM 419 SD MET A 27 -7.775 -5.112 -2.932 1.00 0.00 S ATOM 420 CE MET A 27 -9.288 -5.846 -2.313 1.00 0.00 C ATOM 0 H MET A 27 -3.230 -7.813 -2.288 1.00 0.00 H new ATOM 0 HA MET A 27 -4.826 -7.070 -4.650 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.020 -6.713 -1.751 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.148 -5.181 -2.592 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.769 -6.970 -4.058 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.084 -7.335 -2.373 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.075 -5.092 -2.289 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.589 -6.665 -2.967 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.121 -6.228 -1.306 1.00 0.00 H new ATOM 430 N ALA A 28 -3.301 -5.301 -5.447 1.00 0.00 N ATOM 431 CA ALA A 28 -2.434 -4.244 -5.955 1.00 0.00 C ATOM 432 C ALA A 28 -2.980 -2.864 -5.608 1.00 0.00 C ATOM 433 O ALA A 28 -3.745 -2.706 -4.656 1.00 0.00 O ATOM 434 CB ALA A 28 -2.264 -4.380 -7.460 1.00 0.00 C ATOM 0 H ALA A 28 -3.873 -5.755 -6.159 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.461 -4.350 -5.476 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.615 -3.585 -7.826 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.818 -5.348 -7.690 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.238 -4.305 -7.944 1.00 0.00 H new ATOM 440 N TRP A 29 -2.583 -1.866 -6.391 1.00 0.00 N ATOM 441 CA TRP A 29 -3.027 -0.499 -6.180 1.00 0.00 C ATOM 442 C TRP A 29 -3.513 -0.282 -4.752 1.00 0.00 C ATOM 443 O TRP A 29 -4.504 0.408 -4.522 1.00 0.00 O ATOM 444 CB TRP A 29 -4.135 -0.157 -7.174 1.00 0.00 C ATOM 445 CG TRP A 29 -3.727 -0.370 -8.597 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.286 -1.234 -9.495 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.660 0.290 -9.284 1.00 0.00 C ATOM 448 NE1 TRP A 29 -3.632 -1.147 -10.701 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.630 -0.217 -10.598 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.729 1.265 -8.915 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.702 0.217 -11.540 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.811 1.695 -9.852 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.804 1.172 -11.153 1.00 0.00 C ATOM 0 H TRP A 29 -1.950 -1.983 -7.182 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.176 0.163 -6.342 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.012 -0.768 -6.957 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.430 0.883 -7.038 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.119 -1.889 -9.288 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -3.856 -1.687 -11.537 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.728 1.674 -7.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.692 -0.187 -12.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.086 2.447 -9.578 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -0.074 1.531 -11.864 1.00 0.00 H new ATOM 464 N THR A 30 -2.805 -0.876 -3.796 1.00 0.00 N ATOM 465 CA THR A 30 -3.158 -0.749 -2.386 1.00 0.00 C ATOM 466 C THR A 30 -2.019 -1.240 -1.499 1.00 0.00 C ATOM 467 O THR A 30 -1.089 -1.894 -1.973 1.00 0.00 O ATOM 468 CB THR A 30 -4.427 -1.540 -2.083 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.160 -2.922 -2.154 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.568 -1.240 -3.030 1.00 0.00 C ATOM 0 H THR A 30 -1.982 -1.451 -3.973 1.00 0.00 H new ATOM 0 HA THR A 30 -3.337 0.305 -2.174 1.00 0.00 H new ATOM 0 HB THR A 30 -4.733 -1.238 -1.081 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.751 -3.132 -3.019 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.437 -1.838 -2.754 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.822 -0.182 -2.970 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.268 -1.484 -4.049 1.00 0.00 H new ATOM 478 N TYR A 31 -2.100 -0.922 -0.214 1.00 0.00 N ATOM 479 CA TYR A 31 -1.077 -1.333 0.740 1.00 0.00 C ATOM 480 C TYR A 31 -1.708 -1.753 2.064 1.00 0.00 C ATOM 481 O TYR A 31 -2.914 -1.605 2.262 1.00 0.00 O ATOM 482 CB TYR A 31 -0.080 -0.196 0.974 1.00 0.00 C ATOM 483 CG TYR A 31 -0.725 1.096 1.414 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.494 1.154 2.572 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.568 2.261 0.674 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.084 2.337 2.978 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.153 3.446 1.074 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.911 3.479 2.225 1.00 0.00 C ATOM 489 OH TYR A 31 -2.496 4.659 2.625 1.00 0.00 O ATOM 0 H TYR A 31 -2.863 -0.381 0.192 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.547 -2.189 0.322 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.642 -0.507 1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.478 -0.019 0.054 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.632 0.261 3.163 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.022 2.240 -0.230 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.677 2.366 3.880 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.017 4.343 0.488 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.968 4.519 3.472 1.00 0.00 H new ATOM 499 N CYS A 32 -0.886 -2.275 2.968 1.00 0.00 N ATOM 500 CA CYS A 32 -1.364 -2.713 4.274 1.00 0.00 C ATOM 501 C CYS A 32 -0.986 -1.708 5.356 1.00 0.00 C ATOM 502 O CYS A 32 -0.403 -0.663 5.070 1.00 0.00 O ATOM 503 CB CYS A 32 -0.787 -4.088 4.614 1.00 0.00 C ATOM 504 SG CYS A 32 -1.927 -5.474 4.290 1.00 0.00 S ATOM 0 H CYS A 32 0.115 -2.405 2.820 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.451 -2.782 4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.126 -4.240 4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.505 -4.102 5.667 1.00 0.00 H new ATOM 509 N GLU A 33 -1.325 -2.029 6.602 1.00 0.00 N ATOM 510 CA GLU A 33 -1.021 -1.152 7.727 1.00 0.00 C ATOM 511 C GLU A 33 0.378 -1.428 8.271 1.00 0.00 C ATOM 512 O GLU A 33 1.046 -0.525 8.776 1.00 0.00 O ATOM 513 CB GLU A 33 -2.055 -1.336 8.837 1.00 0.00 C ATOM 514 CG GLU A 33 -3.491 -1.221 8.353 1.00 0.00 C ATOM 515 CD GLU A 33 -4.228 -0.055 8.984 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.805 0.396 10.069 1.00 0.00 O ATOM 517 OE2 GLU A 33 -5.226 0.407 8.393 1.00 0.00 O ATOM 0 H GLU A 33 -1.810 -2.889 6.857 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.057 -0.122 7.372 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.912 -2.314 9.297 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.880 -0.590 9.613 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.497 -1.106 7.269 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.022 -2.146 8.578 1.00 0.00 H new ATOM 524 N ASN A 34 0.814 -2.679 8.167 1.00 0.00 N ATOM 525 CA ASN A 34 2.133 -3.071 8.653 1.00 0.00 C ATOM 526 C ASN A 34 3.087 -3.329 7.491 1.00 0.00 C ATOM 527 O ASN A 34 2.765 -4.075 6.566 1.00 0.00 O ATOM 528 CB ASN A 34 2.026 -4.322 9.526 1.00 0.00 C ATOM 529 CG ASN A 34 3.229 -4.501 10.430 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.466 -5.585 10.962 1.00 0.00 O ATOM 531 ND2 ASN A 34 3.998 -3.433 10.609 1.00 0.00 N ATOM 0 H ASN A 34 0.274 -3.438 7.751 1.00 0.00 H new ATOM 0 HA ASN A 34 2.531 -2.251 9.251 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.124 -4.261 10.135 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.921 -5.199 8.888 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.822 -3.492 11.207 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.764 -2.553 10.148 1.00 0.00 H new ATOM 538 N ARG A 35 4.261 -2.713 7.549 1.00 0.00 N ATOM 539 CA ARG A 35 5.264 -2.876 6.503 1.00 0.00 C ATOM 540 C ARG A 35 5.707 -4.333 6.402 1.00 0.00 C ATOM 541 O ARG A 35 6.641 -4.660 5.671 1.00 0.00 O ATOM 542 CB ARG A 35 6.474 -1.983 6.781 1.00 0.00 C ATOM 543 CG ARG A 35 6.912 -1.160 5.580 1.00 0.00 C ATOM 544 CD ARG A 35 8.331 -1.503 5.159 1.00 0.00 C ATOM 545 NE ARG A 35 9.312 -1.107 6.166 1.00 0.00 N ATOM 546 CZ ARG A 35 10.564 -1.551 6.188 1.00 0.00 C ATOM 547 NH1 ARG A 35 10.984 -2.402 5.262 1.00 0.00 N ATOM 548 NH2 ARG A 35 11.397 -1.144 7.136 1.00 0.00 N ATOM 0 H ARG A 35 4.543 -2.095 8.310 1.00 0.00 H new ATOM 0 HA ARG A 35 4.816 -2.581 5.554 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.237 -1.310 7.605 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.307 -2.605 7.108 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.231 -1.338 4.748 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.849 -0.099 5.822 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.407 -2.576 4.981 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.559 -1.007 4.216 1.00 0.00 H new ATOM 0 HE ARG A 35 9.020 -0.453 6.893 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.346 -2.717 4.531 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.946 -2.742 5.280 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.077 -0.489 7.850 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.358 -1.486 7.152 1.00 0.00 H new ATOM 562 N ASN A 36 5.028 -5.203 7.142 1.00 0.00 N ATOM 563 CA ASN A 36 5.345 -6.624 7.139 1.00 0.00 C ATOM 564 C ASN A 36 4.083 -7.453 6.939 1.00 0.00 C ATOM 565 O ASN A 36 4.130 -8.683 6.911 1.00 0.00 O ATOM 566 CB ASN A 36 6.028 -7.016 8.450 1.00 0.00 C ATOM 567 CG ASN A 36 6.973 -8.190 8.280 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.539 -8.691 9.254 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.153 -8.634 7.043 1.00 0.00 N ATOM 0 H ASN A 36 4.252 -4.946 7.753 1.00 0.00 H new ATOM 0 HA ASN A 36 6.026 -6.823 6.312 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.581 -6.161 8.838 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.269 -7.268 9.191 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.780 -9.420 6.869 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.664 -8.190 6.266 1.00 0.00 H new ATOM 576 N GLN A 37 2.954 -6.767 6.805 1.00 0.00 N ATOM 577 CA GLN A 37 1.670 -7.427 6.610 1.00 0.00 C ATOM 578 C GLN A 37 1.209 -7.301 5.162 1.00 0.00 C ATOM 579 O GLN A 37 1.496 -6.306 4.495 1.00 0.00 O ATOM 580 CB GLN A 37 0.623 -6.825 7.548 1.00 0.00 C ATOM 581 CG GLN A 37 -0.246 -7.864 8.236 1.00 0.00 C ATOM 582 CD GLN A 37 -1.392 -7.243 9.012 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.517 -6.021 9.084 1.00 0.00 O ATOM 584 NE2 GLN A 37 -2.234 -8.087 9.598 1.00 0.00 N ATOM 0 H GLN A 37 2.903 -5.749 6.828 1.00 0.00 H new ATOM 0 HA GLN A 37 1.790 -8.486 6.840 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.128 -6.226 8.306 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.015 -6.148 6.980 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.647 -8.549 7.489 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.369 -8.456 8.914 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.091 -9.093 9.511 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.024 -7.729 10.135 1.00 0.00 H new ATOM 593 N LYS A 38 0.496 -8.313 4.680 1.00 0.00 N ATOM 594 CA LYS A 38 -0.002 -8.312 3.310 1.00 0.00 C ATOM 595 C LYS A 38 -1.470 -7.905 3.260 1.00 0.00 C ATOM 596 O LYS A 38 -2.216 -8.109 4.218 1.00 0.00 O ATOM 597 CB LYS A 38 0.175 -9.695 2.684 1.00 0.00 C ATOM 598 CG LYS A 38 1.225 -10.548 3.377 1.00 0.00 C ATOM 599 CD LYS A 38 1.654 -11.717 2.506 1.00 0.00 C ATOM 600 CE LYS A 38 0.549 -12.755 2.381 1.00 0.00 C ATOM 601 NZ LYS A 38 1.070 -14.064 1.901 1.00 0.00 N ATOM 0 H LYS A 38 0.250 -9.144 5.218 1.00 0.00 H new ATOM 0 HA LYS A 38 0.576 -7.583 2.742 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.780 -10.220 2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.449 -9.577 1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.093 -9.934 3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.827 -10.922 4.320 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.926 -11.353 1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.544 -12.181 2.931 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.066 -12.889 3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.213 -12.393 1.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.599 -14.835 2.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.881 -14.161 0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.095 -14.112 2.069 1.00 0.00 H new ATOM 615 N CYS A 39 -1.878 -7.330 2.133 1.00 0.00 N ATOM 616 CA CYS A 39 -3.256 -6.895 1.949 1.00 0.00 C ATOM 617 C CYS A 39 -3.949 -7.726 0.876 1.00 0.00 C ATOM 618 O CYS A 39 -3.716 -7.539 -0.318 1.00 0.00 O ATOM 619 CB CYS A 39 -3.301 -5.422 1.566 1.00 0.00 C ATOM 620 SG CYS A 39 -4.944 -4.830 1.051 1.00 0.00 S ATOM 0 H CYS A 39 -1.271 -7.155 1.332 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.782 -7.036 2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.964 -4.828 2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.594 -5.248 0.754 1.00 0.00 H new ATOM 625 N CYS A 40 -4.794 -8.641 1.316 1.00 0.00 N ATOM 626 CA CYS A 40 -5.525 -9.510 0.413 1.00 0.00 C ATOM 627 C CYS A 40 -6.964 -9.036 0.242 1.00 0.00 C ATOM 628 O CYS A 40 -7.552 -8.459 1.157 1.00 0.00 O ATOM 629 CB CYS A 40 -5.506 -10.936 0.952 1.00 0.00 C ATOM 630 SG CYS A 40 -5.078 -11.058 2.719 1.00 0.00 S ATOM 0 H CYS A 40 -4.992 -8.802 2.304 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.042 -9.481 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.487 -11.385 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.791 -11.522 0.375 1.00 0.00 H new ATOM 635 N GLU A 41 -7.527 -9.287 -0.936 1.00 0.00 N ATOM 636 CA GLU A 41 -8.899 -8.889 -1.225 1.00 0.00 C ATOM 637 C GLU A 41 -9.763 -8.966 0.030 1.00 0.00 C ATOM 638 O GLU A 41 -10.220 -7.947 0.547 1.00 0.00 O ATOM 639 CB GLU A 41 -9.489 -9.779 -2.320 1.00 0.00 C ATOM 640 CG GLU A 41 -10.801 -10.438 -1.927 1.00 0.00 C ATOM 641 CD GLU A 41 -11.648 -10.813 -3.127 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.375 -11.865 -3.742 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.585 -10.053 -3.453 1.00 0.00 O ATOM 0 H GLU A 41 -7.055 -9.763 -1.704 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.887 -7.856 -1.573 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.647 -9.181 -3.217 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -8.766 -10.553 -2.577 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -10.592 -11.333 -1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.366 -9.761 -1.286 1.00 0.00 H new ATOM 650 N TYR A 42 -9.982 -10.184 0.516 1.00 0.00 N ATOM 651 CA TYR A 42 -10.791 -10.396 1.712 1.00 0.00 C ATOM 652 C TYR A 42 -10.143 -11.422 2.633 1.00 0.00 C ATOM 653 O TYR A 42 -8.896 -11.467 2.686 1.00 0.00 O ATOM 654 CB TYR A 42 -12.196 -10.855 1.328 1.00 0.00 C ATOM 655 CG TYR A 42 -13.103 -11.091 2.516 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.138 -10.195 3.576 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.923 -12.210 2.576 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.966 -10.407 4.663 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.753 -12.430 3.657 1.00 0.00 C ATOM 660 CZ TYR A 42 -14.771 -11.526 4.699 1.00 0.00 C ATOM 661 OH TYR A 42 -15.596 -11.742 5.778 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.888 -12.175 3.295 1.00 0.00 O ATOM 0 H TYR A 42 -9.611 -11.039 0.101 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.859 -9.448 2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.649 -10.106 0.679 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.123 -11.776 0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.508 -9.318 3.551 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.911 -12.921 1.763 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.982 -9.700 5.479 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.385 -13.305 3.687 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.097 -12.574 5.646 1.00 0.00 H new TER 672 TYR A 42