USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 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 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 2 MED H : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Set 1.1: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 36 ASN : amide:sc= -0.486 X(o=-0.49,f=-0.025) USER MOD Single : A 1 ILE N :NH3+ -114:sc= -0.469 (180deg=-1.4!) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.285 X(o=-0.28,f=-0.44) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0447) USER MOD Single : A 27 MET CE :methyl -162:sc= -0.136 (180deg=-0.479) USER MOD Single : A 30 THR OG1 : rot -144:sc= 1.38 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.293 X(o=-0.29,f=-0.34) USER MOD Single : A 37 GLN : amide:sc= -3.35 K(o=-3.3,f=-4.2!) USER MOD Single : A 38 LYS NZ :NH3+ -156:sc= -1.66 (180deg=-3.21!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.084 13.586 -6.988 1.00 0.00 N ATOM 2 CA ILE A 1 -0.420 14.517 -7.938 1.00 0.00 C ATOM 3 C ILE A 1 0.982 14.032 -8.293 1.00 0.00 C ATOM 4 O ILE A 1 1.770 13.682 -7.413 1.00 0.00 O ATOM 5 CB ILE A 1 -0.321 15.938 -7.351 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.412 15.912 -6.008 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.709 16.543 -7.194 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.847 16.385 -6.094 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.898 13.137 -7.454 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.408 12.854 -6.690 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.411 14.115 -6.155 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.034 14.542 -8.838 1.00 0.00 H new ATOM 0 HB ILE A 1 0.250 16.560 -8.040 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.127 16.538 -5.297 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.396 14.896 -5.614 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.623 17.547 -6.778 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.196 16.594 -8.168 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.303 15.922 -6.523 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.305 16.340 -5.106 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.401 15.744 -6.780 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.870 17.412 -6.458 1.00 0.00 H new HETATM 22 N MED A 2 1.287 14.013 -9.586 1.00 0.00 N HETATM 23 CA MED A 2 2.595 13.571 -10.056 1.00 0.00 C HETATM 24 C MED A 2 2.526 12.144 -10.590 1.00 0.00 C HETATM 25 O MED A 2 1.673 11.819 -11.416 1.00 0.00 O HETATM 26 CB MED A 2 3.112 14.514 -11.145 1.00 0.00 C HETATM 27 CG MED A 2 4.159 15.499 -10.648 1.00 0.00 C HETATM 28 SD MED A 2 5.686 15.440 -11.606 1.00 0.00 S HETATM 29 CE MED A 2 6.690 16.627 -10.717 1.00 0.00 C HETATM 0 HG3 MED A 2 3.749 16.508 -10.688 1.00 0.00 H new HETATM 0 HG2 MED A 2 4.383 15.287 -9.603 1.00 0.00 H new HETATM 0 HE3 MED A 2 7.669 16.703 -11.190 1.00 0.00 H new HETATM 0 HE2 MED A 2 6.202 17.602 -10.735 1.00 0.00 H new HETATM 0 HE1 MED A 2 6.811 16.300 -9.684 1.00 0.00 H new HETATM 0 HB3 MED A 2 3.537 13.922 -11.955 1.00 0.00 H new HETATM 0 HB2 MED A 2 2.272 15.069 -11.563 1.00 0.00 H new HETATM 0 HA MED A 2 3.285 13.590 -9.212 1.00 0.00 H new ATOM 39 N PHE A 3 3.430 11.295 -10.111 1.00 0.00 N ATOM 40 CA PHE A 3 3.473 9.902 -10.540 1.00 0.00 C ATOM 41 C PHE A 3 2.635 9.023 -9.617 1.00 0.00 C ATOM 42 O PHE A 3 1.873 8.172 -10.077 1.00 0.00 O ATOM 43 CB PHE A 3 4.918 9.400 -10.568 1.00 0.00 C ATOM 44 CG PHE A 3 5.577 9.545 -11.911 1.00 0.00 C ATOM 45 CD1 PHE A 3 5.222 8.717 -12.964 1.00 0.00 C ATOM 46 CD2 PHE A 3 6.552 10.507 -12.119 1.00 0.00 C ATOM 47 CE1 PHE A 3 5.826 8.847 -14.200 1.00 0.00 C ATOM 48 CE2 PHE A 3 7.160 10.641 -13.353 1.00 0.00 C ATOM 49 CZ PHE A 3 6.796 9.811 -14.394 1.00 0.00 C ATOM 0 H PHE A 3 4.142 11.548 -9.426 1.00 0.00 H new ATOM 0 HA PHE A 3 3.056 9.844 -11.545 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.499 9.948 -9.826 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.935 8.350 -10.275 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.465 7.961 -12.817 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.840 11.159 -11.308 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.540 8.196 -15.013 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.919 11.394 -13.503 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.269 9.915 -15.359 1.00 0.00 H new ATOM 59 N PHE A 4 2.783 9.232 -8.313 1.00 0.00 N ATOM 60 CA PHE A 4 2.040 8.458 -7.325 1.00 0.00 C ATOM 61 C PHE A 4 0.549 8.772 -7.395 1.00 0.00 C ATOM 62 O PHE A 4 0.049 9.621 -6.657 1.00 0.00 O ATOM 63 CB PHE A 4 2.569 8.747 -5.919 1.00 0.00 C ATOM 64 CG PHE A 4 2.232 7.676 -4.920 1.00 0.00 C ATOM 65 CD1 PHE A 4 0.971 7.612 -4.351 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.179 6.733 -4.551 1.00 0.00 C ATOM 67 CE1 PHE A 4 0.659 6.629 -3.432 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.872 5.748 -3.632 1.00 0.00 C ATOM 69 CZ PHE A 4 1.611 5.696 -3.072 1.00 0.00 C ATOM 0 H PHE A 4 3.411 9.931 -7.916 1.00 0.00 H new ATOM 0 HA PHE A 4 2.180 7.400 -7.549 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.652 8.863 -5.964 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.160 9.697 -5.574 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.223 8.339 -4.629 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.167 6.769 -4.986 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.328 6.590 -2.996 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.618 5.019 -3.352 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.370 4.927 -2.353 1.00 0.00 H new ATOM 79 N GLU A 5 -0.155 8.083 -8.286 1.00 0.00 N ATOM 80 CA GLU A 5 -1.589 8.288 -8.452 1.00 0.00 C ATOM 81 C GLU A 5 -2.367 7.036 -8.058 1.00 0.00 C ATOM 82 O GLU A 5 -2.762 6.244 -8.914 1.00 0.00 O ATOM 83 CB GLU A 5 -1.908 8.670 -9.899 1.00 0.00 C ATOM 84 CG GLU A 5 -3.011 9.708 -10.024 1.00 0.00 C ATOM 85 CD GLU A 5 -4.361 9.092 -10.335 1.00 0.00 C ATOM 86 OE1 GLU A 5 -4.620 8.794 -11.519 1.00 0.00 O ATOM 87 OE2 GLU A 5 -5.159 8.904 -9.392 1.00 0.00 O ATOM 0 H GLU A 5 0.244 7.377 -8.905 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.893 9.103 -7.795 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.004 9.053 -10.373 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.200 7.774 -10.447 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.079 10.273 -9.095 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.750 10.417 -10.810 1.00 0.00 H new ATOM 94 N MET A 6 -2.583 6.864 -6.758 1.00 0.00 N ATOM 95 CA MET A 6 -3.313 5.708 -6.250 1.00 0.00 C ATOM 96 C MET A 6 -4.333 6.129 -5.198 1.00 0.00 C ATOM 97 O MET A 6 -4.535 7.319 -4.956 1.00 0.00 O ATOM 98 CB MET A 6 -2.343 4.686 -5.655 1.00 0.00 C ATOM 99 CG MET A 6 -1.225 4.283 -6.604 1.00 0.00 C ATOM 100 SD MET A 6 -0.514 2.677 -6.198 1.00 0.00 S ATOM 101 CE MET A 6 0.458 2.355 -7.668 1.00 0.00 C ATOM 0 H MET A 6 -2.263 7.511 -6.037 1.00 0.00 H new ATOM 0 HA MET A 6 -3.845 5.251 -7.084 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.905 5.099 -4.746 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.900 3.795 -5.364 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.610 4.258 -7.623 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.441 5.040 -6.578 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.961 1.393 -7.568 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.196 2.334 -8.539 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.202 3.142 -7.792 1.00 0.00 H new ATOM 111 N GLN A 7 -4.973 5.145 -4.575 1.00 0.00 N ATOM 112 CA GLN A 7 -5.972 5.414 -3.548 1.00 0.00 C ATOM 113 C GLN A 7 -5.738 4.541 -2.319 1.00 0.00 C ATOM 114 O GLN A 7 -4.822 3.719 -2.293 1.00 0.00 O ATOM 115 CB GLN A 7 -7.378 5.171 -4.100 1.00 0.00 C ATOM 116 CG GLN A 7 -8.024 6.415 -4.689 1.00 0.00 C ATOM 117 CD GLN A 7 -9.044 7.039 -3.756 1.00 0.00 C ATOM 118 OE1 GLN A 7 -10.251 6.894 -3.950 1.00 0.00 O ATOM 119 NE2 GLN A 7 -8.562 7.739 -2.735 1.00 0.00 N ATOM 0 H GLN A 7 -4.818 4.155 -4.763 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.880 6.459 -3.252 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.329 4.399 -4.868 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.012 4.786 -3.301 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.250 7.148 -4.918 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.508 6.157 -5.631 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.554 7.833 -2.612 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.200 8.182 -2.074 1.00 0.00 H new ATOM 128 N ALA A 8 -6.574 4.724 -1.302 1.00 0.00 N ATOM 129 CA ALA A 8 -6.459 3.953 -0.070 1.00 0.00 C ATOM 130 C ALA A 8 -7.083 2.571 -0.229 1.00 0.00 C ATOM 131 O ALA A 8 -8.157 2.427 -0.813 1.00 0.00 O ATOM 132 CB ALA A 8 -7.112 4.700 1.083 1.00 0.00 C ATOM 0 H ALA A 8 -7.338 5.399 -1.307 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.400 3.822 0.151 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.019 4.113 1.996 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.619 5.663 1.219 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.167 4.861 0.861 1.00 0.00 H new ATOM 138 N CYS A 9 -6.402 1.558 0.294 1.00 0.00 N ATOM 139 CA CYS A 9 -6.888 0.185 0.210 1.00 0.00 C ATOM 140 C CYS A 9 -8.249 0.045 0.879 1.00 0.00 C ATOM 141 O CYS A 9 -9.060 -0.794 0.491 1.00 0.00 O ATOM 142 CB CYS A 9 -5.891 -0.771 0.863 1.00 0.00 C ATOM 143 SG CYS A 9 -6.132 -2.517 0.402 1.00 0.00 S ATOM 0 H CYS A 9 -5.512 1.661 0.781 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.993 -0.070 -0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.880 -0.469 0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.969 -0.677 1.946 1.00 0.00 H new ATOM 148 N TRP A 10 -8.495 0.876 1.885 1.00 0.00 N ATOM 149 CA TRP A 10 -9.765 0.844 2.606 1.00 0.00 C ATOM 150 C TRP A 10 -10.808 1.694 1.887 1.00 0.00 C ATOM 151 O TRP A 10 -12.001 1.396 1.925 1.00 0.00 O ATOM 152 CB TRP A 10 -9.605 1.335 4.055 1.00 0.00 C ATOM 153 CG TRP A 10 -8.285 1.972 4.354 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.071 1.359 4.491 1.00 0.00 C ATOM 155 CD2 TRP A 10 -8.059 3.359 4.558 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.102 2.297 4.764 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.689 3.536 4.810 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.896 4.466 4.546 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -6.136 4.792 5.050 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.354 5.714 4.784 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.983 5.869 5.032 1.00 0.00 C ATOM 0 H TRP A 10 -7.836 1.578 2.220 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.100 -0.193 2.632 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.397 2.052 4.271 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.747 0.490 4.729 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.898 0.297 4.399 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.111 2.103 4.908 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.953 4.354 4.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.080 4.912 5.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.996 6.583 4.779 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.586 6.857 5.213 1.00 0.00 H new ATOM 172 N SER A 11 -10.347 2.754 1.231 1.00 0.00 N ATOM 173 CA SER A 11 -11.235 3.651 0.503 1.00 0.00 C ATOM 174 C SER A 11 -12.030 2.890 -0.557 1.00 0.00 C ATOM 175 O SER A 11 -13.153 3.265 -0.891 1.00 0.00 O ATOM 176 CB SER A 11 -10.429 4.773 -0.155 1.00 0.00 C ATOM 177 OG SER A 11 -10.502 5.967 0.606 1.00 0.00 O ATOM 0 H SER A 11 -9.361 3.013 1.189 1.00 0.00 H new ATOM 0 HA SER A 11 -11.937 4.085 1.215 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.388 4.466 -0.257 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.807 4.955 -1.161 1.00 0.00 H new ATOM 0 HG SER A 11 -9.978 6.668 0.166 1.00 0.00 H new ATOM 183 N HIS A 12 -11.438 1.820 -1.079 1.00 0.00 N ATOM 184 CA HIS A 12 -12.090 1.007 -2.100 1.00 0.00 C ATOM 185 C HIS A 12 -12.554 -0.335 -1.529 1.00 0.00 C ATOM 186 O HIS A 12 -12.927 -1.238 -2.278 1.00 0.00 O ATOM 187 CB HIS A 12 -11.138 0.772 -3.276 1.00 0.00 C ATOM 188 CG HIS A 12 -11.718 1.154 -4.602 1.00 0.00 C ATOM 189 ND1 HIS A 12 -13.075 1.203 -4.845 1.00 0.00 N ATOM 190 CD2 HIS A 12 -11.117 1.505 -5.764 1.00 0.00 C ATOM 191 CE1 HIS A 12 -13.283 1.568 -6.097 1.00 0.00 C ATOM 192 NE2 HIS A 12 -12.112 1.758 -6.676 1.00 0.00 N ATOM 0 H HIS A 12 -10.508 1.496 -0.812 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.968 1.550 -2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.223 1.341 -3.111 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.858 -0.281 -3.301 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.054 1.573 -5.940 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -14.247 1.690 -6.567 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.969 2.046 -7.644 1.00 0.00 H new ATOM 201 N SER A 13 -12.530 -0.460 -0.204 1.00 0.00 N ATOM 202 CA SER A 13 -12.950 -1.692 0.455 1.00 0.00 C ATOM 203 C SER A 13 -12.148 -2.888 -0.049 1.00 0.00 C ATOM 204 O SER A 13 -12.646 -3.695 -0.835 1.00 0.00 O ATOM 205 CB SER A 13 -14.444 -1.932 0.227 1.00 0.00 C ATOM 206 OG SER A 13 -15.207 -0.799 0.609 1.00 0.00 O ATOM 0 H SER A 13 -12.225 0.276 0.433 1.00 0.00 H new ATOM 0 HA SER A 13 -12.763 -1.582 1.523 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.623 -2.157 -0.824 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.767 -2.802 0.799 1.00 0.00 H new ATOM 0 HG SER A 13 -16.158 -0.977 0.452 1.00 0.00 H new ATOM 212 N GLY A 14 -10.904 -2.998 0.409 1.00 0.00 N ATOM 213 CA GLY A 14 -10.055 -4.098 -0.004 1.00 0.00 C ATOM 214 C GLY A 14 -9.399 -4.795 1.172 1.00 0.00 C ATOM 215 O GLY A 14 -9.821 -4.624 2.316 1.00 0.00 O ATOM 0 H GLY A 14 -10.470 -2.343 1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.648 -4.820 -0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.284 -3.725 -0.678 1.00 0.00 H new ATOM 219 N VAL A 15 -8.368 -5.582 0.890 1.00 0.00 N ATOM 220 CA VAL A 15 -7.653 -6.310 1.933 1.00 0.00 C ATOM 221 C VAL A 15 -6.148 -6.308 1.678 1.00 0.00 C ATOM 222 O VAL A 15 -5.699 -6.067 0.557 1.00 0.00 O ATOM 223 CB VAL A 15 -8.142 -7.768 2.033 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.588 -8.435 3.284 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.663 -7.826 2.022 1.00 0.00 C ATOM 0 H VAL A 15 -8.008 -5.733 -0.052 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.858 -5.797 2.873 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.773 -8.313 1.164 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.945 -9.464 3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.499 -8.430 3.247 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.923 -7.889 4.166 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.988 -8.864 2.093 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.055 -7.264 2.870 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.037 -7.392 1.095 1.00 0.00 H new ATOM 235 N CYS A 16 -5.374 -6.583 2.724 1.00 0.00 N ATOM 236 CA CYS A 16 -3.921 -6.619 2.617 1.00 0.00 C ATOM 237 C CYS A 16 -3.399 -8.029 2.879 1.00 0.00 C ATOM 238 O CYS A 16 -3.368 -8.486 4.022 1.00 0.00 O ATOM 239 CB CYS A 16 -3.287 -5.636 3.603 1.00 0.00 C ATOM 240 SG CYS A 16 -3.503 -3.883 3.151 1.00 0.00 S ATOM 0 H CYS A 16 -5.731 -6.785 3.658 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.647 -6.327 1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.717 -5.801 4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.221 -5.852 3.679 1.00 0.00 H new ATOM 245 N ARG A 17 -2.996 -8.716 1.815 1.00 0.00 N ATOM 246 CA ARG A 17 -2.481 -10.077 1.936 1.00 0.00 C ATOM 247 C ARG A 17 -0.979 -10.118 1.690 1.00 0.00 C ATOM 248 O ARG A 17 -0.415 -9.217 1.072 1.00 0.00 O ATOM 249 CB ARG A 17 -3.193 -11.006 0.951 1.00 0.00 C ATOM 250 CG ARG A 17 -4.692 -10.772 0.865 1.00 0.00 C ATOM 251 CD ARG A 17 -5.446 -12.061 0.574 1.00 0.00 C ATOM 252 NE ARG A 17 -6.342 -12.433 1.669 1.00 0.00 N ATOM 253 CZ ARG A 17 -5.985 -13.203 2.696 1.00 0.00 C ATOM 254 NH1 ARG A 17 -4.750 -13.683 2.782 1.00 0.00 N ATOM 255 NH2 ARG A 17 -6.867 -13.494 3.643 1.00 0.00 N ATOM 0 H ARG A 17 -3.016 -8.355 0.861 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.674 -10.418 2.953 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.756 -10.875 -0.039 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.012 -12.040 1.245 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.048 -10.346 1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.902 -10.043 0.083 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.024 -11.944 -0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.733 -12.867 0.400 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.299 -12.081 1.645 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.066 -13.463 2.058 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.485 -14.272 3.572 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.817 -13.128 3.584 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.595 -14.083 4.430 1.00 0.00 H new ATOM 269 N ASP A 18 -0.336 -11.173 2.177 1.00 0.00 N ATOM 270 CA ASP A 18 1.099 -11.333 2.011 1.00 0.00 C ATOM 271 C ASP A 18 1.478 -11.332 0.537 1.00 0.00 C ATOM 272 O ASP A 18 0.817 -11.960 -0.290 1.00 0.00 O ATOM 273 CB ASP A 18 1.569 -12.631 2.671 1.00 0.00 C ATOM 274 CG ASP A 18 3.034 -12.584 3.060 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.880 -12.387 2.163 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.334 -12.744 4.262 1.00 0.00 O ATOM 0 H ASP A 18 -0.788 -11.930 2.690 1.00 0.00 H new ATOM 0 HA ASP A 18 1.592 -10.490 2.495 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.966 -12.823 3.559 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.404 -13.464 1.987 1.00 0.00 H new ATOM 281 N LYS A 19 2.547 -10.620 0.220 1.00 0.00 N ATOM 282 CA LYS A 19 3.027 -10.524 -1.154 1.00 0.00 C ATOM 283 C LYS A 19 3.454 -11.891 -1.692 1.00 0.00 C ATOM 284 O LYS A 19 3.609 -12.068 -2.899 1.00 0.00 O ATOM 285 CB LYS A 19 4.198 -9.544 -1.236 1.00 0.00 C ATOM 286 CG LYS A 19 5.355 -9.901 -0.318 1.00 0.00 C ATOM 287 CD LYS A 19 6.468 -8.869 -0.397 1.00 0.00 C ATOM 288 CE LYS A 19 7.596 -9.335 -1.304 1.00 0.00 C ATOM 289 NZ LYS A 19 8.933 -8.968 -0.761 1.00 0.00 N ATOM 0 H LYS A 19 3.103 -10.097 0.897 1.00 0.00 H new ATOM 0 HA LYS A 19 2.205 -10.158 -1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.559 -9.507 -2.264 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.842 -8.544 -0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.997 -9.973 0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.747 -10.881 -0.589 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.066 -7.927 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.859 -8.677 0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.539 -10.416 -1.428 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.472 -8.894 -2.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.675 -9.303 -1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.997 -7.934 -0.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.062 -9.410 0.172 1.00 0.00 H new ATOM 303 N SER A 20 3.654 -12.852 -0.792 1.00 0.00 N ATOM 304 CA SER A 20 4.072 -14.191 -1.189 1.00 0.00 C ATOM 305 C SER A 20 2.887 -15.154 -1.260 1.00 0.00 C ATOM 306 O SER A 20 3.068 -16.371 -1.235 1.00 0.00 O ATOM 307 CB SER A 20 5.119 -14.725 -0.210 1.00 0.00 C ATOM 308 OG SER A 20 6.300 -15.119 -0.888 1.00 0.00 O ATOM 0 H SER A 20 3.533 -12.727 0.213 1.00 0.00 H new ATOM 0 HA SER A 20 4.507 -14.121 -2.186 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.358 -13.957 0.526 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.710 -15.574 0.337 1.00 0.00 H new ATOM 0 HG SER A 20 6.953 -15.455 -0.239 1.00 0.00 H new ATOM 314 N GLU A 21 1.677 -14.609 -1.352 1.00 0.00 N ATOM 315 CA GLU A 21 0.483 -15.426 -1.430 1.00 0.00 C ATOM 316 C GLU A 21 0.234 -15.880 -2.856 1.00 0.00 C ATOM 317 O GLU A 21 0.659 -15.241 -3.818 1.00 0.00 O ATOM 318 CB GLU A 21 -0.730 -14.657 -0.909 1.00 0.00 C ATOM 319 CG GLU A 21 -1.627 -15.483 -0.005 1.00 0.00 C ATOM 320 CD GLU A 21 -3.039 -15.617 -0.543 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.634 -14.583 -0.909 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.547 -16.756 -0.599 1.00 0.00 O ATOM 0 H GLU A 21 1.504 -13.604 -1.374 1.00 0.00 H new ATOM 0 HA GLU A 21 0.637 -16.306 -0.805 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.386 -13.779 -0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.314 -14.297 -1.756 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.195 -16.476 0.120 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.661 -15.024 0.983 1.00 0.00 H new ATOM 329 N ARG A 22 -0.451 -16.995 -2.965 1.00 0.00 N ATOM 330 CA ARG A 22 -0.777 -17.586 -4.250 1.00 0.00 C ATOM 331 C ARG A 22 -2.227 -17.309 -4.638 1.00 0.00 C ATOM 332 O ARG A 22 -2.607 -17.452 -5.800 1.00 0.00 O ATOM 333 CB ARG A 22 -0.530 -19.090 -4.191 1.00 0.00 C ATOM 334 CG ARG A 22 0.765 -19.518 -4.858 1.00 0.00 C ATOM 335 CD ARG A 22 0.514 -20.494 -5.996 1.00 0.00 C ATOM 336 NE ARG A 22 0.261 -19.807 -7.261 1.00 0.00 N ATOM 337 CZ ARG A 22 -0.330 -20.377 -8.309 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.729 -21.641 -8.247 1.00 0.00 N ATOM 339 NH2 ARG A 22 -0.521 -19.681 -9.421 1.00 0.00 N ATOM 0 H ARG A 22 -0.801 -17.522 -2.165 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.138 -17.135 -5.010 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.514 -19.407 -3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.363 -19.606 -4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.286 -18.640 -5.240 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.420 -19.981 -4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.376 -21.151 -6.107 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.339 -21.126 -5.750 1.00 0.00 H new ATOM 0 HE ARG A 22 0.554 -18.834 -7.346 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.583 -22.180 -7.394 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.181 -22.073 -9.053 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.215 -18.709 -9.473 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.974 -20.117 -10.224 1.00 0.00 H new ATOM 353 N ASN A 23 -3.031 -16.916 -3.659 1.00 0.00 N ATOM 354 CA ASN A 23 -4.439 -16.622 -3.898 1.00 0.00 C ATOM 355 C ASN A 23 -4.741 -15.152 -3.623 1.00 0.00 C ATOM 356 O ASN A 23 -5.420 -14.817 -2.654 1.00 0.00 O ATOM 357 CB ASN A 23 -5.322 -17.511 -3.020 1.00 0.00 C ATOM 358 CG ASN A 23 -6.608 -17.916 -3.713 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.184 -17.143 -4.479 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.066 -19.133 -3.448 1.00 0.00 N ATOM 0 H ASN A 23 -2.733 -16.793 -2.691 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.657 -16.828 -4.946 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.766 -18.406 -2.740 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.561 -16.982 -2.097 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.927 -19.460 -3.886 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.557 -19.741 -2.807 1.00 0.00 H new ATOM 367 N CYS A 24 -4.227 -14.278 -4.483 1.00 0.00 N ATOM 368 CA CYS A 24 -4.441 -12.844 -4.326 1.00 0.00 C ATOM 369 C CYS A 24 -4.582 -12.154 -5.679 1.00 0.00 C ATOM 370 O CYS A 24 -3.777 -12.368 -6.586 1.00 0.00 O ATOM 371 CB CYS A 24 -3.285 -12.220 -3.546 1.00 0.00 C ATOM 372 SG CYS A 24 -3.774 -10.829 -2.474 1.00 0.00 S ATOM 0 H CYS A 24 -3.662 -14.536 -5.292 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.369 -12.704 -3.772 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.817 -12.990 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.530 -11.873 -4.252 1.00 0.00 H new ATOM 377 N LYS A 25 -5.607 -11.316 -5.802 1.00 0.00 N ATOM 378 CA LYS A 25 -5.853 -10.581 -7.036 1.00 0.00 C ATOM 379 C LYS A 25 -5.694 -9.079 -6.804 1.00 0.00 C ATOM 380 O LYS A 25 -6.676 -8.366 -6.599 1.00 0.00 O ATOM 381 CB LYS A 25 -7.255 -10.882 -7.569 1.00 0.00 C ATOM 382 CG LYS A 25 -7.354 -10.825 -9.083 1.00 0.00 C ATOM 383 CD LYS A 25 -8.798 -10.705 -9.544 1.00 0.00 C ATOM 384 CE LYS A 25 -8.934 -9.727 -10.702 1.00 0.00 C ATOM 385 NZ LYS A 25 -8.092 -10.121 -11.865 1.00 0.00 N ATOM 0 H LYS A 25 -6.281 -11.130 -5.060 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.120 -10.902 -7.776 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.559 -11.873 -7.230 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.959 -10.169 -7.140 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.781 -9.975 -9.454 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.908 -11.722 -9.512 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.166 -11.685 -9.848 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.420 -10.375 -8.712 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.978 -9.674 -11.011 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.649 -8.729 -10.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.302 -9.499 -12.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.087 -10.033 -11.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.298 -11.107 -12.125 1.00 0.00 H new ATOM 399 N PRO A 26 -4.445 -8.580 -6.828 1.00 0.00 N ATOM 400 CA PRO A 26 -4.154 -7.159 -6.614 1.00 0.00 C ATOM 401 C PRO A 26 -5.009 -6.248 -7.490 1.00 0.00 C ATOM 402 O PRO A 26 -5.341 -6.593 -8.624 1.00 0.00 O ATOM 403 CB PRO A 26 -2.679 -7.038 -6.998 1.00 0.00 C ATOM 404 CG PRO A 26 -2.114 -8.393 -6.749 1.00 0.00 C ATOM 405 CD PRO A 26 -3.217 -9.367 -7.061 1.00 0.00 C ATOM 0 HA PRO A 26 -4.371 -6.850 -5.591 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.564 -6.746 -8.042 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.174 -6.281 -6.398 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.244 -8.574 -7.380 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.785 -8.494 -5.715 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.158 -9.725 -8.089 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.173 -10.244 -6.415 1.00 0.00 H new ATOM 413 N MET A 27 -5.357 -5.082 -6.955 1.00 0.00 N ATOM 414 CA MET A 27 -6.169 -4.117 -7.686 1.00 0.00 C ATOM 415 C MET A 27 -5.315 -2.956 -8.181 1.00 0.00 C ATOM 416 O MET A 27 -4.171 -2.789 -7.758 1.00 0.00 O ATOM 417 CB MET A 27 -7.306 -3.591 -6.805 1.00 0.00 C ATOM 418 CG MET A 27 -6.945 -3.474 -5.332 1.00 0.00 C ATOM 419 SD MET A 27 -7.896 -2.200 -4.481 1.00 0.00 S ATOM 420 CE MET A 27 -9.493 -3.001 -4.351 1.00 0.00 C ATOM 0 H MET A 27 -5.089 -4.783 -6.017 1.00 0.00 H new ATOM 0 HA MET A 27 -6.599 -4.626 -8.549 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.613 -2.612 -7.172 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.166 -4.253 -6.906 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.113 -4.434 -4.844 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.882 -3.251 -5.239 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.260 -2.253 -4.149 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.722 -3.511 -5.287 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.471 -3.727 -3.538 1.00 0.00 H new ATOM 430 N ALA A 28 -5.877 -2.153 -9.080 1.00 0.00 N ATOM 431 CA ALA A 28 -5.170 -1.011 -9.632 1.00 0.00 C ATOM 432 C ALA A 28 -5.413 0.237 -8.794 1.00 0.00 C ATOM 433 O ALA A 28 -6.397 0.326 -8.058 1.00 0.00 O ATOM 434 CB ALA A 28 -5.596 -0.773 -11.072 1.00 0.00 C ATOM 0 H ALA A 28 -6.823 -2.276 -9.440 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.102 -1.230 -9.613 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.058 0.086 -11.473 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.368 -1.656 -11.670 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.668 -0.579 -11.107 1.00 0.00 H new ATOM 440 N TRP A 29 -4.509 1.198 -8.920 1.00 0.00 N ATOM 441 CA TRP A 29 -4.603 2.458 -8.189 1.00 0.00 C ATOM 442 C TRP A 29 -4.990 2.230 -6.730 1.00 0.00 C ATOM 443 O TRP A 29 -6.124 2.495 -6.330 1.00 0.00 O ATOM 444 CB TRP A 29 -5.614 3.388 -8.862 1.00 0.00 C ATOM 445 CG TRP A 29 -5.738 3.176 -10.342 1.00 0.00 C ATOM 446 CD1 TRP A 29 -6.794 2.619 -11.004 1.00 0.00 C ATOM 447 CD2 TRP A 29 -4.770 3.516 -11.341 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.541 2.593 -12.355 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.305 3.139 -12.587 1.00 0.00 C ATOM 450 CE3 TRP A 29 -3.502 4.105 -11.303 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.617 3.331 -13.782 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -2.821 4.295 -12.490 1.00 0.00 C ATOM 453 CH2 TRP A 29 -3.379 3.909 -13.715 1.00 0.00 C ATOM 0 H TRP A 29 -3.693 1.129 -9.528 1.00 0.00 H new ATOM 0 HA TRP A 29 -3.619 2.926 -8.206 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.591 3.243 -8.400 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.323 4.422 -8.675 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.695 2.253 -10.535 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.171 2.227 -13.069 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.063 4.406 -10.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.045 3.034 -14.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.841 4.749 -12.473 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -2.821 4.071 -14.625 1.00 0.00 H new ATOM 464 N THR A 30 -4.042 1.737 -5.941 1.00 0.00 N ATOM 465 CA THR A 30 -4.286 1.477 -4.528 1.00 0.00 C ATOM 466 C THR A 30 -3.016 1.006 -3.829 1.00 0.00 C ATOM 467 O THR A 30 -2.174 0.339 -4.431 1.00 0.00 O ATOM 468 CB THR A 30 -5.386 0.428 -4.363 1.00 0.00 C ATOM 469 OG1 THR A 30 -5.674 0.214 -2.993 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.033 -0.910 -4.974 1.00 0.00 C ATOM 0 H THR A 30 -3.099 1.510 -6.256 1.00 0.00 H new ATOM 0 HA THR A 30 -4.608 2.411 -4.067 1.00 0.00 H new ATOM 0 HB THR A 30 -6.251 0.832 -4.889 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.886 -0.732 -2.847 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.856 -1.608 -4.822 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.855 -0.787 -6.042 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.133 -1.301 -4.499 1.00 0.00 H new ATOM 478 N TYR A 31 -2.885 1.358 -2.555 1.00 0.00 N ATOM 479 CA TYR A 31 -1.719 0.971 -1.770 1.00 0.00 C ATOM 480 C TYR A 31 -2.132 0.524 -0.371 1.00 0.00 C ATOM 481 O TYR A 31 -3.153 0.966 0.156 1.00 0.00 O ATOM 482 CB TYR A 31 -0.729 2.134 -1.677 1.00 0.00 C ATOM 483 CG TYR A 31 -1.305 3.372 -1.027 1.00 0.00 C ATOM 484 CD1 TYR A 31 -2.183 4.198 -1.718 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.969 3.715 0.276 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.710 5.331 -1.128 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.493 4.847 0.874 1.00 0.00 C ATOM 488 CZ TYR A 31 -2.362 5.650 0.167 1.00 0.00 C ATOM 489 OH TYR A 31 -2.885 6.778 0.758 1.00 0.00 O ATOM 0 H TYR A 31 -3.573 1.911 -2.043 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.235 0.134 -2.272 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.145 1.811 -1.112 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.385 2.388 -2.680 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.458 3.951 -2.733 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.288 3.088 0.832 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.391 5.963 -1.679 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.223 5.100 1.889 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.540 6.858 1.672 1.00 0.00 H new ATOM 499 N CYS A 32 -1.333 -0.354 0.225 1.00 0.00 N ATOM 500 CA CYS A 32 -1.620 -0.859 1.563 1.00 0.00 C ATOM 501 C CYS A 32 -0.783 -0.135 2.610 1.00 0.00 C ATOM 502 O CYS A 32 0.253 0.451 2.298 1.00 0.00 O ATOM 503 CB CYS A 32 -1.360 -2.366 1.629 1.00 0.00 C ATOM 504 SG CYS A 32 -1.629 -3.113 3.270 1.00 0.00 S ATOM 0 H CYS A 32 -0.483 -0.730 -0.196 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.672 -0.672 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.007 -2.865 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.332 -2.558 1.321 1.00 0.00 H new ATOM 509 N GLU A 33 -1.247 -0.179 3.850 1.00 0.00 N ATOM 510 CA GLU A 33 -0.554 0.474 4.956 1.00 0.00 C ATOM 511 C GLU A 33 0.881 -0.028 5.081 1.00 0.00 C ATOM 512 O GLU A 33 1.798 0.747 5.352 1.00 0.00 O ATOM 513 CB GLU A 33 -1.305 0.234 6.267 1.00 0.00 C ATOM 514 CG GLU A 33 -1.267 1.421 7.216 1.00 0.00 C ATOM 515 CD GLU A 33 -1.893 2.666 6.617 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.021 2.568 6.090 1.00 0.00 O ATOM 517 OE2 GLU A 33 -1.255 3.737 6.675 1.00 0.00 O ATOM 0 H GLU A 33 -2.104 -0.662 4.119 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.525 1.544 4.748 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.344 -0.008 6.042 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.877 -0.635 6.767 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.790 1.163 8.137 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.232 1.633 7.486 1.00 0.00 H new ATOM 524 N ASN A 34 1.069 -1.329 4.889 1.00 0.00 N ATOM 525 CA ASN A 34 2.394 -1.932 4.984 1.00 0.00 C ATOM 526 C ASN A 34 3.100 -1.921 3.633 1.00 0.00 C ATOM 527 O ASN A 34 2.462 -2.032 2.586 1.00 0.00 O ATOM 528 CB ASN A 34 2.289 -3.366 5.506 1.00 0.00 C ATOM 529 CG ASN A 34 3.583 -3.851 6.129 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.112 -4.898 5.755 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.101 -3.089 7.085 1.00 0.00 N ATOM 0 H ASN A 34 0.321 -1.986 4.667 1.00 0.00 H new ATOM 0 HA ASN A 34 2.983 -1.339 5.684 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.490 -3.423 6.245 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.013 -4.029 4.686 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.971 -3.364 7.541 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.629 -2.229 7.364 1.00 0.00 H new ATOM 538 N ARG A 35 4.424 -1.787 3.664 1.00 0.00 N ATOM 539 CA ARG A 35 5.220 -1.763 2.443 1.00 0.00 C ATOM 540 C ARG A 35 5.669 -3.169 2.043 1.00 0.00 C ATOM 541 O ARG A 35 6.545 -3.330 1.195 1.00 0.00 O ATOM 542 CB ARG A 35 6.442 -0.858 2.628 1.00 0.00 C ATOM 543 CG ARG A 35 6.574 0.213 1.556 1.00 0.00 C ATOM 544 CD ARG A 35 7.774 -0.036 0.656 1.00 0.00 C ATOM 545 NE ARG A 35 7.381 -0.578 -0.644 1.00 0.00 N ATOM 546 CZ ARG A 35 8.229 -0.786 -1.648 1.00 0.00 C ATOM 547 NH1 ARG A 35 9.518 -0.501 -1.508 1.00 0.00 N ATOM 548 NH2 ARG A 35 7.787 -1.280 -2.796 1.00 0.00 N ATOM 0 H ARG A 35 4.967 -1.693 4.523 1.00 0.00 H new ATOM 0 HA ARG A 35 4.594 -1.367 1.643 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.383 -0.378 3.605 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.342 -1.473 2.629 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.666 0.238 0.953 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.670 1.191 2.028 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.318 0.897 0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.457 -0.729 1.146 1.00 0.00 H new ATOM 0 HE ARG A 35 6.399 -0.810 -0.790 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.863 -0.120 -0.627 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.163 -0.663 -2.281 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.798 -1.500 -2.909 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.436 -1.440 -3.566 1.00 0.00 H new ATOM 562 N ASN A 36 5.062 -4.184 2.654 1.00 0.00 N ATOM 563 CA ASN A 36 5.403 -5.571 2.354 1.00 0.00 C ATOM 564 C ASN A 36 4.167 -6.356 1.921 1.00 0.00 C ATOM 565 O ASN A 36 4.277 -7.420 1.314 1.00 0.00 O ATOM 566 CB ASN A 36 6.041 -6.238 3.574 1.00 0.00 C ATOM 567 CG ASN A 36 6.942 -7.396 3.193 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.766 -8.518 3.671 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.914 -7.130 2.329 1.00 0.00 N ATOM 0 H ASN A 36 4.333 -4.072 3.358 1.00 0.00 H new ATOM 0 HA ASN A 36 6.119 -5.571 1.532 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.619 -5.499 4.129 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.257 -6.595 4.241 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.552 -7.870 2.036 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.023 -6.186 1.958 1.00 0.00 H new ATOM 576 N GLN A 37 2.991 -5.822 2.239 1.00 0.00 N ATOM 577 CA GLN A 37 1.735 -6.464 1.887 1.00 0.00 C ATOM 578 C GLN A 37 1.136 -5.821 0.641 1.00 0.00 C ATOM 579 O GLN A 37 1.482 -4.694 0.287 1.00 0.00 O ATOM 580 CB GLN A 37 0.760 -6.361 3.059 1.00 0.00 C ATOM 581 CG GLN A 37 -0.057 -7.621 3.287 1.00 0.00 C ATOM 582 CD GLN A 37 -0.706 -7.654 4.658 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.900 -6.616 5.291 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.045 -8.851 5.123 1.00 0.00 N ATOM 0 H GLN A 37 2.885 -4.941 2.743 1.00 0.00 H new ATOM 0 HA GLN A 37 1.924 -7.515 1.670 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.319 -6.132 3.966 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.082 -5.526 2.884 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.830 -7.692 2.521 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.587 -8.493 3.173 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.865 -9.685 4.564 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.485 -8.936 6.039 1.00 0.00 H new ATOM 593 N LYS A 38 0.242 -6.543 -0.028 1.00 0.00 N ATOM 594 CA LYS A 38 -0.394 -6.036 -1.241 1.00 0.00 C ATOM 595 C LYS A 38 -1.883 -5.808 -1.025 1.00 0.00 C ATOM 596 O LYS A 38 -2.521 -6.509 -0.240 1.00 0.00 O ATOM 597 CB LYS A 38 -0.194 -6.998 -2.423 1.00 0.00 C ATOM 598 CG LYS A 38 0.627 -8.244 -2.107 1.00 0.00 C ATOM 599 CD LYS A 38 -0.252 -9.479 -1.992 1.00 0.00 C ATOM 600 CE LYS A 38 0.078 -10.497 -3.071 1.00 0.00 C ATOM 601 NZ LYS A 38 -0.761 -10.310 -4.286 1.00 0.00 N ATOM 0 H LYS A 38 -0.058 -7.478 0.248 1.00 0.00 H new ATOM 0 HA LYS A 38 0.083 -5.085 -1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.173 -7.309 -2.789 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.292 -6.457 -3.235 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.371 -8.398 -2.888 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.171 -8.095 -1.174 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.119 -9.932 -1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.300 -9.190 -2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.131 -10.412 -3.340 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.071 -11.503 -2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.818 -11.206 -4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.717 -10.012 -4.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.335 -9.580 -4.893 1.00 0.00 H new ATOM 615 N CYS A 39 -2.434 -4.834 -1.740 1.00 0.00 N ATOM 616 CA CYS A 39 -3.851 -4.525 -1.640 1.00 0.00 C ATOM 617 C CYS A 39 -4.632 -5.273 -2.710 1.00 0.00 C ATOM 618 O CYS A 39 -4.634 -4.889 -3.881 1.00 0.00 O ATOM 619 CB CYS A 39 -4.086 -3.021 -1.770 1.00 0.00 C ATOM 620 SG CYS A 39 -5.831 -2.528 -1.605 1.00 0.00 S ATOM 0 H CYS A 39 -1.919 -4.246 -2.395 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.203 -4.846 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.500 -2.505 -1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.715 -2.688 -2.739 1.00 0.00 H new ATOM 625 N CYS A 40 -5.281 -6.351 -2.299 1.00 0.00 N ATOM 626 CA CYS A 40 -6.056 -7.177 -3.208 1.00 0.00 C ATOM 627 C CYS A 40 -7.541 -6.843 -3.117 1.00 0.00 C ATOM 628 O CYS A 40 -7.987 -6.196 -2.170 1.00 0.00 O ATOM 629 CB CYS A 40 -5.837 -8.648 -2.870 1.00 0.00 C ATOM 630 SG CYS A 40 -4.460 -9.429 -3.773 1.00 0.00 S ATOM 0 H CYS A 40 -5.285 -6.676 -1.332 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.723 -6.979 -4.227 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.652 -8.739 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.754 -9.198 -3.083 1.00 0.00 H new ATOM 635 N GLU A 41 -8.301 -7.291 -4.111 1.00 0.00 N ATOM 636 CA GLU A 41 -9.737 -7.042 -4.147 1.00 0.00 C ATOM 637 C GLU A 41 -10.459 -7.866 -3.084 1.00 0.00 C ATOM 638 O GLU A 41 -11.187 -7.325 -2.253 1.00 0.00 O ATOM 639 CB GLU A 41 -10.299 -7.367 -5.533 1.00 0.00 C ATOM 640 CG GLU A 41 -11.269 -6.320 -6.056 1.00 0.00 C ATOM 641 CD GLU A 41 -12.713 -6.654 -5.740 1.00 0.00 C ATOM 642 OE1 GLU A 41 -13.073 -7.850 -5.798 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.486 -5.722 -5.434 1.00 0.00 O ATOM 0 H GLU A 41 -7.946 -7.828 -4.902 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.903 -5.986 -3.936 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.473 -7.469 -6.237 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.805 -8.332 -5.494 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.021 -5.351 -5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.149 -6.226 -7.135 1.00 0.00 H new ATOM 650 N TYR A 42 -10.250 -9.179 -3.119 1.00 0.00 N ATOM 651 CA TYR A 42 -10.880 -10.079 -2.160 1.00 0.00 C ATOM 652 C TYR A 42 -9.840 -10.974 -1.492 1.00 0.00 C ATOM 653 O TYR A 42 -9.067 -11.628 -2.223 1.00 0.00 O ATOM 654 CB TYR A 42 -11.943 -10.933 -2.854 1.00 0.00 C ATOM 655 CG TYR A 42 -13.342 -10.703 -2.329 1.00 0.00 C ATOM 656 CD1 TYR A 42 -14.027 -9.529 -2.615 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.978 -11.659 -1.548 1.00 0.00 C ATOM 658 CE1 TYR A 42 -15.306 -9.314 -2.137 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.256 -11.453 -1.066 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.917 -10.279 -1.364 1.00 0.00 C ATOM 661 OH TYR A 42 -17.190 -10.069 -0.887 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.808 -11.012 -0.245 1.00 0.00 O ATOM 0 H TYR A 42 -9.650 -9.642 -3.801 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.359 -9.475 -1.389 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.926 -10.721 -3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.687 -11.986 -2.733 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.552 -8.771 -3.221 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.464 -12.580 -1.313 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.824 -8.395 -2.368 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.735 -12.207 -0.459 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.475 -10.846 -0.361 1.00 0.00 H new TER 672 TYR A 42