USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=12 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 Set 1.1: A 7 GLN : amide:sc= -0.0224 X(o=-0.052,f=0) USER MOD Set 1.2: A 12 HIS : no HD1:sc= -0.0292 X(o=-0.052,f=-0.036) USER MOD Single : A 1 ILE N :NH3+ -160:sc= -0.22 (180deg=-0.779) USER MOD Single : A 2 MET CE :methyl -175:sc= -3.76! (180deg=-4.43!) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -62:sc= 0.886 USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= -0.0507 (180deg=-0.447) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0764 K(o=-0.076,f=-1.7!) USER MOD Single : A 25 LYS NZ :NH3+ 148:sc= -0.369 (180deg=-1.78!) USER MOD Single : A 27 MET CE :methyl 139:sc= -12.2! (180deg=-14.3!) USER MOD Single : A 30 THR OG1 : rot -118:sc= -1.48! USER MOD Single : A 31 TYR OH : rot 4:sc= 0.0548 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 36 ASN : amide:sc= -2.7! K(o=-2.7!,f=-0.22) USER MOD Single : A 37 GLN : amide:sc= -8.47! C(o=-8.5!,f=-8.6!) USER MOD Single : A 38 LYS NZ :NH3+ 170:sc= 0.583 (180deg=0.538) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.342 3.203 -13.758 1.00 0.00 N ATOM 2 CA ILE A 1 4.368 4.202 -14.152 1.00 0.00 C ATOM 3 C ILE A 1 5.742 3.817 -13.618 1.00 0.00 C ATOM 4 O ILE A 1 6.184 2.679 -13.773 1.00 0.00 O ATOM 5 CB ILE A 1 4.008 5.607 -13.634 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.496 5.826 -13.692 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.734 6.672 -14.441 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.062 7.192 -13.210 1.00 0.00 C ATOM 0 H1 ILE A 1 2.518 3.285 -14.387 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.742 2.246 -13.834 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.047 3.377 -12.776 1.00 0.00 H new ATOM 0 HA ILE A 1 4.394 4.217 -15.242 1.00 0.00 H new ATOM 0 HB ILE A 1 4.327 5.686 -12.595 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.157 5.688 -14.719 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.004 5.064 -13.088 1.00 0.00 H new ATOM 0 HG21 ILE A 1 4.469 7.659 -14.062 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.810 6.526 -14.351 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.444 6.595 -15.489 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.977 7.275 -13.280 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.370 7.327 -12.173 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.525 7.960 -13.829 1.00 0.00 H new ATOM 22 N MET A 2 6.412 4.774 -12.986 1.00 0.00 N ATOM 23 CA MET A 2 7.738 4.537 -12.426 1.00 0.00 C ATOM 24 C MET A 2 7.884 5.226 -11.072 1.00 0.00 C ATOM 25 O MET A 2 8.966 5.692 -10.716 1.00 0.00 O ATOM 26 CB MET A 2 8.818 5.042 -13.385 1.00 0.00 C ATOM 27 CG MET A 2 10.166 4.365 -13.196 1.00 0.00 C ATOM 28 SD MET A 2 10.456 3.035 -14.380 1.00 0.00 S ATOM 29 CE MET A 2 8.920 3.047 -15.301 1.00 0.00 C ATOM 0 H MET A 2 6.059 5.721 -12.848 1.00 0.00 H new ATOM 0 HA MET A 2 7.860 3.463 -12.285 1.00 0.00 H new ATOM 0 HB2 MET A 2 8.483 4.886 -14.410 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.939 6.117 -13.249 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.957 5.109 -13.292 1.00 0.00 H new ATOM 0 HG3 MET A 2 10.227 3.964 -12.184 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.915 2.220 -16.011 1.00 0.00 H new ATOM 0 HE2 MET A 2 8.082 2.939 -14.612 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.827 3.989 -15.841 1.00 0.00 H new ATOM 39 N PHE A 3 6.788 5.287 -10.323 1.00 0.00 N ATOM 40 CA PHE A 3 6.795 5.923 -9.010 1.00 0.00 C ATOM 41 C PHE A 3 6.636 4.886 -7.902 1.00 0.00 C ATOM 42 O PHE A 3 7.298 4.965 -6.867 1.00 0.00 O ATOM 43 CB PHE A 3 5.676 6.959 -8.917 1.00 0.00 C ATOM 44 CG PHE A 3 6.093 8.333 -9.358 1.00 0.00 C ATOM 45 CD1 PHE A 3 7.364 8.810 -9.075 1.00 0.00 C ATOM 46 CD2 PHE A 3 5.217 9.148 -10.056 1.00 0.00 C ATOM 47 CE1 PHE A 3 7.750 10.073 -9.479 1.00 0.00 C ATOM 48 CE2 PHE A 3 5.598 10.412 -10.464 1.00 0.00 C ATOM 49 CZ PHE A 3 6.866 10.876 -10.174 1.00 0.00 C ATOM 0 H PHE A 3 5.885 4.904 -10.602 1.00 0.00 H new ATOM 0 HA PHE A 3 7.755 6.422 -8.881 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.835 6.630 -9.528 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.322 7.008 -7.887 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.060 8.187 -8.533 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.224 8.791 -10.284 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.743 10.433 -9.252 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.905 11.036 -11.009 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.166 11.864 -10.490 1.00 0.00 H new ATOM 59 N PHE A 4 5.753 3.919 -8.123 1.00 0.00 N ATOM 60 CA PHE A 4 5.506 2.871 -7.139 1.00 0.00 C ATOM 61 C PHE A 4 4.843 3.445 -5.891 1.00 0.00 C ATOM 62 O PHE A 4 5.468 4.178 -5.126 1.00 0.00 O ATOM 63 CB PHE A 4 6.817 2.180 -6.761 1.00 0.00 C ATOM 64 CG PHE A 4 6.842 0.714 -7.085 1.00 0.00 C ATOM 65 CD1 PHE A 4 6.612 0.272 -8.377 1.00 0.00 C ATOM 66 CD2 PHE A 4 7.092 -0.223 -6.094 1.00 0.00 C ATOM 67 CE1 PHE A 4 6.634 -1.077 -8.678 1.00 0.00 C ATOM 68 CE2 PHE A 4 7.116 -1.574 -6.389 1.00 0.00 C ATOM 69 CZ PHE A 4 6.887 -1.999 -7.682 1.00 0.00 C ATOM 0 H PHE A 4 5.196 3.839 -8.974 1.00 0.00 H new ATOM 0 HA PHE A 4 4.832 2.139 -7.584 1.00 0.00 H new ATOM 0 HB2 PHE A 4 7.640 2.672 -7.280 1.00 0.00 H new ATOM 0 HB3 PHE A 4 6.991 2.310 -5.693 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.413 0.990 -9.159 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.270 0.106 -5.081 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.454 -1.409 -9.690 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.313 -2.295 -5.609 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.906 -3.053 -7.915 1.00 0.00 H new ATOM 79 N GLU A 5 3.572 3.112 -5.693 1.00 0.00 N ATOM 80 CA GLU A 5 2.828 3.598 -4.537 1.00 0.00 C ATOM 81 C GLU A 5 1.346 3.264 -4.662 1.00 0.00 C ATOM 82 O GLU A 5 0.546 4.095 -5.095 1.00 0.00 O ATOM 83 CB GLU A 5 3.011 5.110 -4.391 1.00 0.00 C ATOM 84 CG GLU A 5 2.624 5.641 -3.021 1.00 0.00 C ATOM 85 CD GLU A 5 2.763 7.148 -2.922 1.00 0.00 C ATOM 86 OE1 GLU A 5 3.571 7.719 -3.681 1.00 0.00 O ATOM 87 OE2 GLU A 5 2.062 7.755 -2.084 1.00 0.00 O ATOM 0 H GLU A 5 3.036 2.509 -6.317 1.00 0.00 H new ATOM 0 HA GLU A 5 3.218 3.101 -3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.053 5.362 -4.588 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.412 5.615 -5.149 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.594 5.359 -2.803 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.250 5.171 -2.263 1.00 0.00 H new ATOM 94 N MET A 6 0.983 2.044 -4.277 1.00 0.00 N ATOM 95 CA MET A 6 -0.404 1.603 -4.344 1.00 0.00 C ATOM 96 C MET A 6 -1.316 2.568 -3.594 1.00 0.00 C ATOM 97 O MET A 6 -1.152 3.785 -3.682 1.00 0.00 O ATOM 98 CB MET A 6 -0.544 0.195 -3.761 1.00 0.00 C ATOM 99 CG MET A 6 -0.002 -0.897 -4.671 1.00 0.00 C ATOM 100 SD MET A 6 1.096 -0.258 -5.949 1.00 0.00 S ATOM 101 CE MET A 6 1.954 -1.750 -6.441 1.00 0.00 C ATOM 0 H MET A 6 1.631 1.344 -3.916 1.00 0.00 H new ATOM 0 HA MET A 6 -0.703 1.585 -5.392 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.021 0.153 -2.805 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.597 -0.002 -3.558 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.535 -1.631 -4.070 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.835 -1.419 -5.142 1.00 0.00 H new ATOM 0 HE1 MET A 6 2.670 -1.515 -7.228 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.482 -2.166 -5.583 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.233 -2.479 -6.812 1.00 0.00 H new ATOM 111 N GLN A 7 -2.274 2.018 -2.858 1.00 0.00 N ATOM 112 CA GLN A 7 -3.212 2.830 -2.093 1.00 0.00 C ATOM 113 C GLN A 7 -3.247 2.387 -0.633 1.00 0.00 C ATOM 114 O GLN A 7 -2.250 1.906 -0.097 1.00 0.00 O ATOM 115 CB GLN A 7 -4.614 2.740 -2.700 1.00 0.00 C ATOM 116 CG GLN A 7 -4.771 3.540 -3.983 1.00 0.00 C ATOM 117 CD GLN A 7 -6.100 4.266 -4.058 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.152 5.494 -4.006 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.183 3.507 -4.182 1.00 0.00 N ATOM 0 H GLN A 7 -2.422 1.012 -2.775 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.874 3.866 -2.133 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.848 1.695 -2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.341 3.094 -1.969 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.960 4.265 -4.056 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.678 2.870 -4.838 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.093 2.492 -4.221 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.105 3.939 -4.238 1.00 0.00 H new ATOM 128 N ALA A 8 -4.402 2.553 0.004 1.00 0.00 N ATOM 129 CA ALA A 8 -4.564 2.171 1.401 1.00 0.00 C ATOM 130 C ALA A 8 -5.601 1.064 1.552 1.00 0.00 C ATOM 131 O ALA A 8 -6.799 1.297 1.399 1.00 0.00 O ATOM 132 CB ALA A 8 -4.955 3.381 2.234 1.00 0.00 C ATOM 0 H ALA A 8 -5.238 2.949 -0.425 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.609 1.788 1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.073 3.083 3.276 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.177 4.141 2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.896 3.788 1.864 1.00 0.00 H new ATOM 138 N CYS A 9 -5.132 -0.144 1.855 1.00 0.00 N ATOM 139 CA CYS A 9 -6.020 -1.286 2.032 1.00 0.00 C ATOM 140 C CYS A 9 -7.349 -0.849 2.637 1.00 0.00 C ATOM 141 O CYS A 9 -8.370 -1.511 2.464 1.00 0.00 O ATOM 142 CB CYS A 9 -5.361 -2.336 2.928 1.00 0.00 C ATOM 143 SG CYS A 9 -6.015 -4.022 2.705 1.00 0.00 S ATOM 0 H CYS A 9 -4.142 -0.356 1.983 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.211 -1.723 1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.289 -2.345 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.491 -2.042 3.970 1.00 0.00 H new ATOM 148 N TRP A 10 -7.325 0.274 3.347 1.00 0.00 N ATOM 149 CA TRP A 10 -8.523 0.806 3.982 1.00 0.00 C ATOM 150 C TRP A 10 -9.367 1.589 2.981 1.00 0.00 C ATOM 151 O TRP A 10 -10.544 1.293 2.779 1.00 0.00 O ATOM 152 CB TRP A 10 -8.138 1.709 5.152 1.00 0.00 C ATOM 153 CG TRP A 10 -6.684 2.056 5.176 1.00 0.00 C ATOM 154 CD1 TRP A 10 -5.637 1.232 5.483 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.120 3.327 4.878 1.00 0.00 C ATOM 156 NE1 TRP A 10 -4.452 1.926 5.391 1.00 0.00 N ATOM 157 CE2 TRP A 10 -4.725 3.217 5.018 1.00 0.00 C ATOM 158 CE3 TRP A 10 -6.668 4.547 4.503 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -3.870 4.293 4.795 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -5.823 5.619 4.280 1.00 0.00 C ATOM 161 CH2 TRP A 10 -4.436 5.485 4.425 1.00 0.00 C ATOM 0 H TRP A 10 -6.486 0.834 3.497 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.114 -0.032 4.352 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.723 2.627 5.101 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.402 1.214 6.087 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.727 0.191 5.757 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.524 1.543 5.571 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.736 4.657 4.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.801 4.192 4.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.238 6.573 3.990 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.800 6.338 4.241 1.00 0.00 H new ATOM 172 N SER A 11 -8.754 2.594 2.363 1.00 0.00 N ATOM 173 CA SER A 11 -9.444 3.430 1.385 1.00 0.00 C ATOM 174 C SER A 11 -10.028 2.587 0.257 1.00 0.00 C ATOM 175 O SER A 11 -10.485 3.121 -0.756 1.00 0.00 O ATOM 176 CB SER A 11 -8.484 4.474 0.812 1.00 0.00 C ATOM 177 OG SER A 11 -8.831 5.777 1.248 1.00 0.00 O ATOM 0 H SER A 11 -7.780 2.850 2.522 1.00 0.00 H new ATOM 0 HA SER A 11 -10.264 3.937 1.894 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.464 4.243 1.120 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.505 4.434 -0.277 1.00 0.00 H new ATOM 0 HG SER A 11 -8.202 6.427 0.870 1.00 0.00 H new ATOM 183 N HIS A 12 -10.012 1.271 0.431 1.00 0.00 N ATOM 184 CA HIS A 12 -10.542 0.361 -0.578 1.00 0.00 C ATOM 185 C HIS A 12 -11.483 -0.662 0.048 1.00 0.00 C ATOM 186 O HIS A 12 -12.410 -1.146 -0.601 1.00 0.00 O ATOM 187 CB HIS A 12 -9.398 -0.356 -1.301 1.00 0.00 C ATOM 188 CG HIS A 12 -9.417 -0.164 -2.786 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.508 -0.470 -3.571 1.00 0.00 N ATOM 190 CD2 HIS A 12 -8.470 0.311 -3.631 1.00 0.00 C ATOM 191 CE1 HIS A 12 -10.233 -0.192 -4.833 1.00 0.00 C ATOM 192 NE2 HIS A 12 -9.001 0.284 -4.895 1.00 0.00 N ATOM 0 H HIS A 12 -9.638 0.810 1.261 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.107 0.951 -1.300 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.448 0.005 -0.908 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.450 -1.422 -1.080 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.481 0.648 -3.359 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.900 -0.330 -5.671 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.523 0.583 -5.745 1.00 0.00 H new ATOM 201 N SER A 13 -11.241 -0.987 1.314 1.00 0.00 N ATOM 202 CA SER A 13 -12.070 -1.953 2.026 1.00 0.00 C ATOM 203 C SER A 13 -11.533 -3.369 1.849 1.00 0.00 C ATOM 204 O SER A 13 -12.184 -4.217 1.239 1.00 0.00 O ATOM 205 CB SER A 13 -13.516 -1.875 1.532 1.00 0.00 C ATOM 206 OG SER A 13 -14.286 -2.954 2.038 1.00 0.00 O ATOM 0 H SER A 13 -10.479 -0.596 1.867 1.00 0.00 H new ATOM 0 HA SER A 13 -12.042 -1.706 3.087 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.960 -0.929 1.844 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.533 -1.891 0.442 1.00 0.00 H new ATOM 0 HG SER A 13 -13.913 -3.801 1.716 1.00 0.00 H new ATOM 212 N GLY A 14 -10.343 -3.615 2.385 1.00 0.00 N ATOM 213 CA GLY A 14 -9.736 -4.928 2.277 1.00 0.00 C ATOM 214 C GLY A 14 -9.368 -5.505 3.628 1.00 0.00 C ATOM 215 O GLY A 14 -9.964 -5.152 4.645 1.00 0.00 O ATOM 0 H GLY A 14 -9.787 -2.927 2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.426 -5.604 1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.842 -4.862 1.657 1.00 0.00 H new ATOM 219 N VAL A 15 -8.381 -6.395 3.642 1.00 0.00 N ATOM 220 CA VAL A 15 -7.938 -7.022 4.880 1.00 0.00 C ATOM 221 C VAL A 15 -6.417 -7.011 4.989 1.00 0.00 C ATOM 222 O VAL A 15 -5.722 -6.536 4.091 1.00 0.00 O ATOM 223 CB VAL A 15 -8.437 -8.473 4.981 1.00 0.00 C ATOM 224 CG1 VAL A 15 -8.916 -8.777 6.394 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.544 -8.728 3.969 1.00 0.00 C ATOM 0 H VAL A 15 -7.874 -6.697 2.810 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.362 -6.441 5.699 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.606 -9.140 4.753 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.265 -9.808 6.446 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.093 -8.637 7.095 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.733 -8.104 6.654 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.885 -9.760 4.055 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.377 -8.053 4.164 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.164 -8.554 2.962 1.00 0.00 H new ATOM 235 N CYS A 16 -5.906 -7.543 6.096 1.00 0.00 N ATOM 236 CA CYS A 16 -4.468 -7.598 6.326 1.00 0.00 C ATOM 237 C CYS A 16 -4.079 -8.918 6.985 1.00 0.00 C ATOM 238 O CYS A 16 -4.525 -9.225 8.092 1.00 0.00 O ATOM 239 CB CYS A 16 -4.024 -6.427 7.206 1.00 0.00 C ATOM 240 SG CYS A 16 -3.906 -4.836 6.323 1.00 0.00 S ATOM 0 H CYS A 16 -6.468 -7.942 6.848 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.966 -7.527 5.361 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.727 -6.321 8.032 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.053 -6.662 7.642 1.00 0.00 H new ATOM 245 N ARG A 17 -3.251 -9.696 6.300 1.00 0.00 N ATOM 246 CA ARG A 17 -2.809 -10.984 6.824 1.00 0.00 C ATOM 247 C ARG A 17 -1.287 -11.069 6.871 1.00 0.00 C ATOM 248 O ARG A 17 -0.591 -10.103 6.562 1.00 0.00 O ATOM 249 CB ARG A 17 -3.368 -12.127 5.970 1.00 0.00 C ATOM 250 CG ARG A 17 -3.829 -11.689 4.591 1.00 0.00 C ATOM 251 CD ARG A 17 -5.101 -12.409 4.176 1.00 0.00 C ATOM 252 NE ARG A 17 -6.246 -12.010 4.990 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.316 -12.776 5.178 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.387 -13.974 4.614 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.319 -12.344 5.932 1.00 0.00 N ATOM 0 H ARG A 17 -2.872 -9.460 5.383 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.188 -11.077 7.842 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.602 -12.895 5.861 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.206 -12.585 6.495 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.001 -10.613 4.588 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.043 -11.888 3.863 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.311 -12.199 3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.953 -13.485 4.262 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.223 -11.094 5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.619 -14.311 4.034 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.210 -14.559 4.761 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.269 -11.423 6.368 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.140 -12.933 6.075 1.00 0.00 H new ATOM 269 N ASP A 18 -0.779 -12.233 7.260 1.00 0.00 N ATOM 270 CA ASP A 18 0.658 -12.452 7.352 1.00 0.00 C ATOM 271 C ASP A 18 1.342 -12.140 6.026 1.00 0.00 C ATOM 272 O ASP A 18 0.941 -12.636 4.974 1.00 0.00 O ATOM 273 CB ASP A 18 0.951 -13.896 7.763 1.00 0.00 C ATOM 274 CG ASP A 18 2.409 -14.267 7.578 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.278 -13.404 7.826 1.00 0.00 O ATOM 276 OD2 ASP A 18 2.685 -15.420 7.185 1.00 0.00 O ATOM 0 H ASP A 18 -1.344 -13.042 7.517 1.00 0.00 H new ATOM 0 HA ASP A 18 1.054 -11.778 8.112 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.673 -14.037 8.808 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.330 -14.571 7.174 1.00 0.00 H new ATOM 281 N LYS A 19 2.378 -11.313 6.087 1.00 0.00 N ATOM 282 CA LYS A 19 3.124 -10.928 4.897 1.00 0.00 C ATOM 283 C LYS A 19 3.549 -12.155 4.095 1.00 0.00 C ATOM 284 O LYS A 19 3.729 -12.082 2.880 1.00 0.00 O ATOM 285 CB LYS A 19 4.356 -10.109 5.284 1.00 0.00 C ATOM 286 CG LYS A 19 5.671 -10.800 4.965 1.00 0.00 C ATOM 287 CD LYS A 19 6.469 -10.032 3.926 1.00 0.00 C ATOM 288 CE LYS A 19 7.884 -10.570 3.798 1.00 0.00 C ATOM 289 NZ LYS A 19 7.948 -12.033 4.066 1.00 0.00 N ATOM 0 H LYS A 19 2.721 -10.895 6.952 1.00 0.00 H new ATOM 0 HA LYS A 19 2.470 -10.318 4.274 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.323 -9.151 4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.318 -9.894 6.352 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.261 -10.900 5.876 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.474 -11.808 4.601 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.966 -10.095 2.961 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.503 -8.977 4.199 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.260 -10.368 2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.537 -10.044 4.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.870 -12.402 3.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.828 -12.205 5.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.190 -12.515 3.542 1.00 0.00 H new ATOM 303 N SER A 20 3.713 -13.279 4.786 1.00 0.00 N ATOM 304 CA SER A 20 4.124 -14.520 4.138 1.00 0.00 C ATOM 305 C SER A 20 2.983 -15.530 4.117 1.00 0.00 C ATOM 306 O SER A 20 3.208 -16.731 3.965 1.00 0.00 O ATOM 307 CB SER A 20 5.330 -15.115 4.861 1.00 0.00 C ATOM 308 OG SER A 20 6.391 -15.374 3.959 1.00 0.00 O ATOM 0 H SER A 20 3.568 -13.356 5.793 1.00 0.00 H new ATOM 0 HA SER A 20 4.398 -14.290 3.108 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.668 -14.428 5.637 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.039 -16.040 5.359 1.00 0.00 H new ATOM 0 HG SER A 20 7.151 -15.753 4.448 1.00 0.00 H new ATOM 314 N GLU A 21 1.758 -15.040 4.272 1.00 0.00 N ATOM 315 CA GLU A 21 0.588 -15.902 4.269 1.00 0.00 C ATOM 316 C GLU A 21 0.465 -16.643 2.950 1.00 0.00 C ATOM 317 O GLU A 21 0.318 -16.034 1.890 1.00 0.00 O ATOM 318 CB GLU A 21 -0.676 -15.090 4.525 1.00 0.00 C ATOM 319 CG GLU A 21 -1.918 -15.709 3.912 1.00 0.00 C ATOM 320 CD GLU A 21 -3.017 -15.943 4.929 1.00 0.00 C ATOM 321 OE1 GLU A 21 -2.977 -16.983 5.617 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.918 -15.085 5.035 1.00 0.00 O ATOM 0 H GLU A 21 1.552 -14.049 4.401 1.00 0.00 H new ATOM 0 HA GLU A 21 0.709 -16.632 5.069 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.822 -14.987 5.600 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.542 -14.086 4.123 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.292 -15.057 3.122 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.653 -16.657 3.444 1.00 0.00 H new ATOM 329 N ARG A 22 0.522 -17.961 3.028 1.00 0.00 N ATOM 330 CA ARG A 22 0.413 -18.804 1.850 1.00 0.00 C ATOM 331 C ARG A 22 -1.043 -18.977 1.445 1.00 0.00 C ATOM 332 O ARG A 22 -1.355 -19.696 0.497 1.00 0.00 O ATOM 333 CB ARG A 22 1.037 -20.167 2.137 1.00 0.00 C ATOM 334 CG ARG A 22 2.418 -20.346 1.528 1.00 0.00 C ATOM 335 CD ARG A 22 2.360 -21.148 0.239 1.00 0.00 C ATOM 336 NE ARG A 22 1.022 -21.675 -0.016 1.00 0.00 N ATOM 337 CZ ARG A 22 0.383 -21.532 -1.171 1.00 0.00 C ATOM 338 NH1 ARG A 22 0.959 -20.883 -2.174 1.00 0.00 N ATOM 339 NH2 ARG A 22 -0.833 -22.039 -1.327 1.00 0.00 N ATOM 0 H ARG A 22 0.644 -18.474 3.901 1.00 0.00 H new ATOM 0 HA ARG A 22 0.944 -18.325 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.104 -20.306 3.216 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.377 -20.946 1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.859 -19.369 1.330 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.069 -20.850 2.242 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.666 -20.517 -0.595 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.071 -21.973 0.292 1.00 0.00 H new ATOM 0 HE ARG A 22 0.552 -22.181 0.735 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.894 -20.493 -2.059 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.467 -20.774 -3.061 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.279 -22.540 -0.559 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.322 -21.928 -2.215 1.00 0.00 H new ATOM 353 N ASN A 23 -1.934 -18.312 2.173 1.00 0.00 N ATOM 354 CA ASN A 23 -3.361 -18.396 1.888 1.00 0.00 C ATOM 355 C ASN A 23 -4.029 -17.033 2.025 1.00 0.00 C ATOM 356 O ASN A 23 -4.899 -16.839 2.875 1.00 0.00 O ATOM 357 CB ASN A 23 -4.031 -19.401 2.827 1.00 0.00 C ATOM 358 CG ASN A 23 -5.326 -19.948 2.257 1.00 0.00 C ATOM 359 OD1 ASN A 23 -5.513 -19.994 1.042 1.00 0.00 O ATOM 360 ND2 ASN A 23 -6.229 -20.366 3.137 1.00 0.00 N ATOM 0 H ASN A 23 -1.694 -17.711 2.962 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.479 -18.734 0.858 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.345 -20.226 3.021 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.232 -18.921 3.785 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.120 -20.744 2.814 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.032 -20.309 4.136 1.00 0.00 H new ATOM 367 N CYS A 24 -3.619 -16.090 1.183 1.00 0.00 N ATOM 368 CA CYS A 24 -4.182 -14.744 1.215 1.00 0.00 C ATOM 369 C CYS A 24 -4.419 -14.210 -0.196 1.00 0.00 C ATOM 370 O CYS A 24 -3.499 -14.155 -1.011 1.00 0.00 O ATOM 371 CB CYS A 24 -3.255 -13.795 1.978 1.00 0.00 C ATOM 372 SG CYS A 24 -3.641 -12.032 1.744 1.00 0.00 S ATOM 0 H CYS A 24 -2.901 -16.232 0.472 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.142 -14.798 1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.308 -14.029 3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.228 -13.976 1.662 1.00 0.00 H new ATOM 377 N LYS A 25 -5.657 -13.810 -0.472 1.00 0.00 N ATOM 378 CA LYS A 25 -6.012 -13.270 -1.779 1.00 0.00 C ATOM 379 C LYS A 25 -5.254 -11.973 -2.041 1.00 0.00 C ATOM 380 O LYS A 25 -5.632 -10.909 -1.547 1.00 0.00 O ATOM 381 CB LYS A 25 -7.519 -13.020 -1.857 1.00 0.00 C ATOM 382 CG LYS A 25 -8.192 -13.725 -3.024 1.00 0.00 C ATOM 383 CD LYS A 25 -9.676 -13.399 -3.089 1.00 0.00 C ATOM 384 CE LYS A 25 -10.498 -14.615 -3.483 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.128 -15.818 -2.685 1.00 0.00 N ATOM 0 H LYS A 25 -6.430 -13.850 0.192 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.735 -13.998 -2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.982 -13.350 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.698 -11.948 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.712 -13.428 -3.956 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.059 -14.802 -2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.011 -13.031 -2.119 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.842 -12.598 -3.809 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.557 -14.398 -3.343 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.353 -14.824 -4.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.966 -16.419 -2.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.392 -16.354 -3.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.767 -15.521 -1.756 1.00 0.00 H new ATOM 399 N PRO A 26 -4.170 -12.050 -2.826 1.00 0.00 N ATOM 400 CA PRO A 26 -3.344 -10.888 -3.162 1.00 0.00 C ATOM 401 C PRO A 26 -4.164 -9.735 -3.731 1.00 0.00 C ATOM 402 O PRO A 26 -4.645 -9.802 -4.863 1.00 0.00 O ATOM 403 CB PRO A 26 -2.361 -11.420 -4.216 1.00 0.00 C ATOM 404 CG PRO A 26 -2.899 -12.752 -4.628 1.00 0.00 C ATOM 405 CD PRO A 26 -3.660 -13.277 -3.449 1.00 0.00 C ATOM 0 HA PRO A 26 -2.853 -10.480 -2.279 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.295 -10.743 -5.068 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.356 -11.513 -3.804 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.547 -12.658 -5.499 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.091 -13.430 -4.904 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.467 -13.944 -3.752 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.019 -13.840 -2.771 1.00 0.00 H new ATOM 413 N MET A 27 -4.314 -8.678 -2.942 1.00 0.00 N ATOM 414 CA MET A 27 -5.071 -7.507 -3.365 1.00 0.00 C ATOM 415 C MET A 27 -4.136 -6.369 -3.759 1.00 0.00 C ATOM 416 O MET A 27 -3.954 -5.412 -3.008 1.00 0.00 O ATOM 417 CB MET A 27 -6.005 -7.047 -2.243 1.00 0.00 C ATOM 418 CG MET A 27 -6.321 -5.560 -2.285 1.00 0.00 C ATOM 419 SD MET A 27 -7.122 -5.063 -3.821 1.00 0.00 S ATOM 420 CE MET A 27 -7.627 -6.654 -4.468 1.00 0.00 C ATOM 0 H MET A 27 -3.920 -8.608 -2.004 1.00 0.00 H new ATOM 0 HA MET A 27 -5.666 -7.784 -4.235 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.937 -7.610 -2.304 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.550 -7.286 -1.282 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.967 -5.306 -1.444 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.398 -4.993 -2.161 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.627 -6.573 -4.894 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.927 -6.971 -5.242 1.00 0.00 H new ATOM 0 HE3 MET A 27 -7.635 -7.389 -3.663 1.00 0.00 H new ATOM 430 N ALA A 28 -3.539 -6.483 -4.943 1.00 0.00 N ATOM 431 CA ALA A 28 -2.623 -5.465 -5.436 1.00 0.00 C ATOM 432 C ALA A 28 -3.204 -4.070 -5.249 1.00 0.00 C ATOM 433 O ALA A 28 -4.191 -3.889 -4.539 1.00 0.00 O ATOM 434 CB ALA A 28 -2.296 -5.713 -6.900 1.00 0.00 C ATOM 0 H ALA A 28 -3.675 -7.271 -5.576 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.702 -5.527 -4.856 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.610 -4.944 -7.255 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.830 -6.693 -7.008 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.213 -5.681 -7.488 1.00 0.00 H new ATOM 440 N TRP A 29 -2.591 -3.088 -5.900 1.00 0.00 N ATOM 441 CA TRP A 29 -3.045 -1.713 -5.816 1.00 0.00 C ATOM 442 C TRP A 29 -3.562 -1.379 -4.418 1.00 0.00 C ATOM 443 O TRP A 29 -4.748 -1.116 -4.229 1.00 0.00 O ATOM 444 CB TRP A 29 -4.131 -1.464 -6.855 1.00 0.00 C ATOM 445 CG TRP A 29 -3.666 -1.690 -8.260 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.189 -2.564 -9.169 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.579 -1.030 -8.916 1.00 0.00 C ATOM 448 NE1 TRP A 29 -3.491 -2.486 -10.353 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.498 -1.552 -10.221 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.665 -0.048 -8.525 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.540 -1.122 -11.135 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.714 0.378 -9.434 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.659 -0.158 -10.727 1.00 0.00 C ATOM 0 H TRP A 29 -1.773 -3.224 -6.494 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.195 -1.061 -6.018 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.978 -2.119 -6.650 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.489 -0.439 -6.758 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.027 -3.220 -8.986 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -3.682 -3.034 -11.192 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.701 0.371 -7.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.494 -1.535 -12.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.002 1.136 -9.142 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.094 0.197 -11.415 1.00 0.00 H new ATOM 464 N THR A 30 -2.655 -1.390 -3.444 1.00 0.00 N ATOM 465 CA THR A 30 -3.007 -1.084 -2.061 1.00 0.00 C ATOM 466 C THR A 30 -2.051 -1.772 -1.092 1.00 0.00 C ATOM 467 O THR A 30 -1.549 -2.860 -1.368 1.00 0.00 O ATOM 468 CB THR A 30 -4.444 -1.513 -1.762 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.636 -1.681 -0.367 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.836 -2.807 -2.436 1.00 0.00 C ATOM 0 H THR A 30 -1.669 -1.608 -3.588 1.00 0.00 H new ATOM 0 HA THR A 30 -2.925 -0.005 -1.927 1.00 0.00 H new ATOM 0 HB THR A 30 -5.071 -0.713 -2.156 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.872 -2.613 -0.179 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.867 -3.052 -2.181 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.746 -2.696 -3.517 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.178 -3.608 -2.097 1.00 0.00 H new ATOM 478 N TYR A 31 -1.807 -1.127 0.043 1.00 0.00 N ATOM 479 CA TYR A 31 -0.912 -1.677 1.056 1.00 0.00 C ATOM 480 C TYR A 31 -1.628 -1.807 2.396 1.00 0.00 C ATOM 481 O TYR A 31 -2.775 -1.390 2.542 1.00 0.00 O ATOM 482 CB TYR A 31 0.325 -0.791 1.209 1.00 0.00 C ATOM 483 CG TYR A 31 0.009 0.621 1.649 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.228 0.937 2.196 1.00 0.00 C ATOM 485 CD2 TYR A 31 0.948 1.635 1.517 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.520 2.226 2.601 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.664 2.926 1.920 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.571 3.216 2.460 1.00 0.00 C ATOM 489 OH TYR A 31 -0.857 4.500 2.861 1.00 0.00 O ATOM 0 H TYR A 31 -2.215 -0.224 0.285 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.600 -2.670 0.732 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.000 -1.246 1.934 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.856 -0.756 0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.973 0.163 2.307 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.916 1.411 1.093 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.486 2.456 3.025 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.406 3.704 1.813 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.744 4.523 3.277 1.00 0.00 H new ATOM 499 N CYS A 32 -0.942 -2.390 3.373 1.00 0.00 N ATOM 500 CA CYS A 32 -1.513 -2.578 4.700 1.00 0.00 C ATOM 501 C CYS A 32 -0.963 -1.546 5.680 1.00 0.00 C ATOM 502 O CYS A 32 -0.071 -0.767 5.340 1.00 0.00 O ATOM 503 CB CYS A 32 -1.216 -3.990 5.204 1.00 0.00 C ATOM 504 SG CYS A 32 -2.539 -5.195 4.866 1.00 0.00 S ATOM 0 H CYS A 32 0.010 -2.740 3.270 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.592 -2.443 4.630 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.293 -4.342 4.743 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.041 -3.951 6.279 1.00 0.00 H new ATOM 509 N GLU A 33 -1.497 -1.547 6.896 1.00 0.00 N ATOM 510 CA GLU A 33 -1.057 -0.612 7.924 1.00 0.00 C ATOM 511 C GLU A 33 0.310 -1.013 8.471 1.00 0.00 C ATOM 512 O GLU A 33 1.159 -0.163 8.731 1.00 0.00 O ATOM 513 CB GLU A 33 -2.077 -0.553 9.062 1.00 0.00 C ATOM 514 CG GLU A 33 -2.217 0.828 9.682 1.00 0.00 C ATOM 515 CD GLU A 33 -3.556 1.029 10.365 1.00 0.00 C ATOM 516 OE1 GLU A 33 -4.288 0.033 10.540 1.00 0.00 O ATOM 517 OE2 GLU A 33 -3.869 2.183 10.727 1.00 0.00 O ATOM 0 H GLU A 33 -2.235 -2.185 7.194 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.974 0.376 7.471 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.048 -0.873 8.685 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.786 -1.262 9.837 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.417 0.979 10.407 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.092 1.584 8.907 1.00 0.00 H new ATOM 524 N ASN A 34 0.514 -2.315 8.641 1.00 0.00 N ATOM 525 CA ASN A 34 1.778 -2.831 9.152 1.00 0.00 C ATOM 526 C ASN A 34 2.743 -3.133 8.010 1.00 0.00 C ATOM 527 O ASN A 34 2.396 -3.836 7.062 1.00 0.00 O ATOM 528 CB ASN A 34 1.539 -4.093 9.983 1.00 0.00 C ATOM 529 CG ASN A 34 2.556 -4.253 11.095 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.720 -4.567 10.847 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.121 -4.039 12.331 1.00 0.00 N ATOM 0 H ASN A 34 -0.180 -3.032 8.432 1.00 0.00 H new ATOM 0 HA ASN A 34 2.225 -2.066 9.788 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.538 -4.058 10.412 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.576 -4.966 9.332 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.760 -4.133 13.120 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.147 -3.780 12.491 1.00 0.00 H new ATOM 538 N ARG A 35 3.953 -2.596 8.109 1.00 0.00 N ATOM 539 CA ARG A 35 4.968 -2.803 7.083 1.00 0.00 C ATOM 540 C ARG A 35 5.405 -4.266 7.034 1.00 0.00 C ATOM 541 O ARG A 35 6.435 -4.596 6.449 1.00 0.00 O ATOM 542 CB ARG A 35 6.180 -1.910 7.348 1.00 0.00 C ATOM 543 CG ARG A 35 6.569 -1.044 6.161 1.00 0.00 C ATOM 544 CD ARG A 35 7.514 -1.776 5.221 1.00 0.00 C ATOM 545 NE ARG A 35 8.638 -2.375 5.938 1.00 0.00 N ATOM 546 CZ ARG A 35 9.815 -2.630 5.377 1.00 0.00 C ATOM 547 NH1 ARG A 35 10.020 -2.339 4.100 1.00 0.00 N ATOM 548 NH2 ARG A 35 10.788 -3.176 6.094 1.00 0.00 N ATOM 0 H ARG A 35 4.256 -2.014 8.890 1.00 0.00 H new ATOM 0 HA ARG A 35 4.532 -2.539 6.120 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.967 -1.267 8.202 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.029 -2.536 7.624 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.672 -0.746 5.617 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.044 -0.130 6.517 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.967 -2.554 4.689 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.891 -1.081 4.471 1.00 0.00 H new ATOM 0 HE ARG A 35 8.512 -2.610 6.923 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.273 -1.919 3.547 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.924 -2.535 3.671 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.633 -3.400 7.077 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.691 -3.371 5.663 1.00 0.00 H new ATOM 562 N ASN A 36 4.613 -5.136 7.650 1.00 0.00 N ATOM 563 CA ASN A 36 4.917 -6.561 7.676 1.00 0.00 C ATOM 564 C ASN A 36 3.682 -7.380 7.329 1.00 0.00 C ATOM 565 O ASN A 36 3.736 -8.608 7.258 1.00 0.00 O ATOM 566 CB ASN A 36 5.440 -6.963 9.055 1.00 0.00 C ATOM 567 CG ASN A 36 6.262 -8.236 9.013 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.814 -8.667 10.027 1.00 0.00 O ATOM 569 ND2 ASN A 36 6.348 -8.847 7.837 1.00 0.00 N ATOM 0 H ASN A 36 3.755 -4.879 8.138 1.00 0.00 H new ATOM 0 HA ASN A 36 5.687 -6.762 6.931 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.048 -6.154 9.460 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.598 -7.099 9.734 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.887 -9.708 7.748 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.875 -8.455 7.023 1.00 0.00 H new ATOM 576 N GLN A 37 2.567 -6.689 7.119 1.00 0.00 N ATOM 577 CA GLN A 37 1.310 -7.343 6.783 1.00 0.00 C ATOM 578 C GLN A 37 0.899 -7.025 5.350 1.00 0.00 C ATOM 579 O GLN A 37 1.191 -5.946 4.834 1.00 0.00 O ATOM 580 CB GLN A 37 0.217 -6.900 7.753 1.00 0.00 C ATOM 581 CG GLN A 37 -0.595 -8.052 8.320 1.00 0.00 C ATOM 582 CD GLN A 37 -1.836 -7.586 9.053 1.00 0.00 C ATOM 583 OE1 GLN A 37 -2.088 -6.386 9.172 1.00 0.00 O ATOM 584 NE2 GLN A 37 -2.622 -8.534 9.549 1.00 0.00 N ATOM 0 H GLN A 37 2.509 -5.672 7.176 1.00 0.00 H new ATOM 0 HA GLN A 37 1.449 -8.421 6.867 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.674 -6.349 8.575 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.454 -6.210 7.241 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.886 -8.720 7.509 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.029 -8.631 9.001 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.375 -9.516 9.427 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.472 -8.280 10.052 1.00 0.00 H new ATOM 593 N LYS A 38 0.220 -7.970 4.710 1.00 0.00 N ATOM 594 CA LYS A 38 -0.230 -7.793 3.336 1.00 0.00 C ATOM 595 C LYS A 38 -1.705 -7.408 3.285 1.00 0.00 C ATOM 596 O LYS A 38 -2.433 -7.554 4.268 1.00 0.00 O ATOM 597 CB LYS A 38 -0.005 -9.075 2.535 1.00 0.00 C ATOM 598 CG LYS A 38 1.346 -9.720 2.785 1.00 0.00 C ATOM 599 CD LYS A 38 1.622 -10.840 1.796 1.00 0.00 C ATOM 600 CE LYS A 38 0.812 -12.084 2.121 1.00 0.00 C ATOM 601 NZ LYS A 38 1.272 -13.266 1.340 1.00 0.00 N ATOM 0 H LYS A 38 -0.031 -8.868 5.123 1.00 0.00 H new ATOM 0 HA LYS A 38 0.353 -6.985 2.895 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.790 -9.790 2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.100 -8.851 1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.129 -8.966 2.710 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.379 -10.114 3.801 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.383 -10.503 0.787 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.684 -11.083 1.808 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.890 -12.300 3.186 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.241 -11.897 1.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.815 -14.125 1.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.019 -13.141 0.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.304 -13.359 1.427 1.00 0.00 H new ATOM 615 N CYS A 39 -2.138 -6.927 2.124 1.00 0.00 N ATOM 616 CA CYS A 39 -3.523 -6.528 1.921 1.00 0.00 C ATOM 617 C CYS A 39 -4.243 -7.559 1.065 1.00 0.00 C ATOM 618 O CYS A 39 -3.916 -7.749 -0.105 1.00 0.00 O ATOM 619 CB CYS A 39 -3.597 -5.151 1.258 1.00 0.00 C ATOM 620 SG CYS A 39 -5.292 -4.590 0.895 1.00 0.00 S ATOM 0 H CYS A 39 -1.543 -6.804 1.305 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.011 -6.469 2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.115 -4.420 1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.027 -5.176 0.329 1.00 0.00 H new ATOM 625 N CYS A 40 -5.215 -8.228 1.663 1.00 0.00 N ATOM 626 CA CYS A 40 -5.978 -9.254 0.963 1.00 0.00 C ATOM 627 C CYS A 40 -7.310 -8.710 0.465 1.00 0.00 C ATOM 628 O CYS A 40 -7.726 -7.611 0.832 1.00 0.00 O ATOM 629 CB CYS A 40 -6.225 -10.450 1.881 1.00 0.00 C ATOM 630 SG CYS A 40 -5.604 -12.031 1.226 1.00 0.00 S ATOM 0 H CYS A 40 -5.496 -8.080 2.632 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.391 -9.572 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.753 -10.258 2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.296 -10.540 2.063 1.00 0.00 H new ATOM 635 N GLU A 41 -7.972 -9.491 -0.378 1.00 0.00 N ATOM 636 CA GLU A 41 -9.259 -9.102 -0.939 1.00 0.00 C ATOM 637 C GLU A 41 -10.365 -9.207 0.105 1.00 0.00 C ATOM 638 O GLU A 41 -11.039 -8.222 0.409 1.00 0.00 O ATOM 639 CB GLU A 41 -9.593 -9.986 -2.142 1.00 0.00 C ATOM 640 CG GLU A 41 -9.481 -9.266 -3.476 1.00 0.00 C ATOM 641 CD GLU A 41 -10.817 -8.749 -3.972 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.511 -8.054 -3.199 1.00 0.00 O ATOM 643 OE2 GLU A 41 -11.171 -9.041 -5.135 1.00 0.00 O ATOM 0 H GLU A 41 -7.637 -10.403 -0.690 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.190 -8.063 -1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.925 -10.847 -2.146 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.607 -10.370 -2.030 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -8.786 -8.432 -3.377 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -9.060 -9.945 -4.217 1.00 0.00 H new ATOM 650 N TYR A 42 -10.546 -10.403 0.654 1.00 0.00 N ATOM 651 CA TYR A 42 -11.572 -10.635 1.663 1.00 0.00 C ATOM 652 C TYR A 42 -11.026 -11.483 2.807 1.00 0.00 C ATOM 653 O TYR A 42 -10.699 -12.664 2.565 1.00 0.00 O ATOM 654 CB TYR A 42 -12.787 -11.322 1.039 1.00 0.00 C ATOM 655 CG TYR A 42 -13.421 -12.363 1.933 1.00 0.00 C ATOM 656 CD1 TYR A 42 -14.297 -11.998 2.945 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.144 -13.714 1.761 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.879 -12.948 3.763 1.00 0.00 C ATOM 659 CE2 TYR A 42 -13.721 -14.671 2.574 1.00 0.00 C ATOM 660 CZ TYR A 42 -14.587 -14.282 3.574 1.00 0.00 C ATOM 661 OH TYR A 42 -15.164 -15.231 4.386 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.930 -10.959 3.937 1.00 0.00 O ATOM 0 H TYR A 42 -9.995 -11.228 0.417 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.877 -9.668 2.063 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -13.532 -10.567 0.790 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.486 -11.794 0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -14.528 -10.954 3.096 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.466 -14.021 0.978 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.559 -12.647 4.546 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.495 -15.717 2.427 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.854 -16.122 4.119 1.00 0.00 H new TER 672 TYR A 42