USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=9 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 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ILE N :NH3+ 145:sc= -0.531 (180deg=-1.41!) 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 13 SER OG : rot 180:sc= -0.655 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -147:sc= 1.34 USER MOD Single : A 31 TYR OH : rot 150:sc= -0.0531 USER MOD Single : A 34 ASN : amide:sc= -0.307 X(o=-0.31,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.247 F(o=-1.1,f=-0.25) USER MOD Single : A 37 GLN : amide:sc= -2.29 K(o=-2.3,f=-3.1) USER MOD Single : A 38 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.00605) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -3.838 12.101 -0.330 1.00 0.00 N ATOM 2 CA ILE A 1 -3.300 10.893 -1.010 1.00 0.00 C ATOM 3 C ILE A 1 -2.730 11.243 -2.380 1.00 0.00 C ATOM 4 O ILE A 1 -2.750 10.423 -3.299 1.00 0.00 O ATOM 5 CB ILE A 1 -4.388 9.816 -1.182 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.630 10.413 -1.852 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.744 9.202 0.164 1.00 0.00 C ATOM 8 CD1 ILE A 1 -5.922 9.826 -3.216 1.00 0.00 C ATOM 0 H1 ILE A 1 -4.677 11.841 0.227 1.00 0.00 H new ATOM 0 H2 ILE A 1 -3.112 12.497 0.301 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.102 12.811 -1.042 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.505 10.500 -0.376 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.999 9.027 -1.826 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.493 10.255 -1.205 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.498 11.491 -1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.514 8.443 0.025 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.857 8.743 0.601 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.117 9.979 0.831 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.814 10.295 -3.631 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.076 10.007 -3.879 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -6.087 8.753 -3.122 1.00 0.00 H new HETATM 22 N MED A 2 -2.224 12.464 -2.510 1.00 0.00 N HETATM 23 CA MED A 2 -1.649 12.922 -3.770 1.00 0.00 C HETATM 24 C MED A 2 -2.746 13.325 -4.751 1.00 0.00 C HETATM 25 O MED A 2 -3.921 13.387 -4.392 1.00 0.00 O HETATM 26 CB MED A 2 -0.705 14.101 -3.525 1.00 0.00 C HETATM 27 CG MED A 2 0.584 14.024 -4.327 1.00 0.00 C HETATM 28 SD MED A 2 1.134 15.637 -4.915 1.00 0.00 S HETATM 29 CE MED A 2 1.669 15.229 -6.575 1.00 0.00 C HETATM 0 HG3 MED A 2 1.365 13.581 -3.710 1.00 0.00 H new HETATM 0 HG2 MED A 2 0.438 13.361 -5.180 1.00 0.00 H new HETATM 0 HE3 MED A 2 2.038 16.128 -7.070 1.00 0.00 H new HETATM 0 HE2 MED A 2 2.467 14.488 -6.528 1.00 0.00 H new HETATM 0 HE1 MED A 2 0.829 14.823 -7.139 1.00 0.00 H new HETATM 0 HB3 MED A 2 -1.223 15.028 -3.773 1.00 0.00 H new HETATM 0 HB2 MED A 2 -0.461 14.146 -2.464 1.00 0.00 H new HETATM 0 HA MED A 2 -1.082 12.099 -4.205 1.00 0.00 H new ATOM 39 N PHE A 3 -2.354 13.598 -5.991 1.00 0.00 N ATOM 40 CA PHE A 3 -3.307 13.994 -7.022 1.00 0.00 C ATOM 41 C PHE A 3 -3.772 12.781 -7.823 1.00 0.00 C ATOM 42 O PHE A 3 -4.935 12.383 -7.747 1.00 0.00 O ATOM 43 CB PHE A 3 -2.680 15.033 -7.955 1.00 0.00 C ATOM 44 CG PHE A 3 -3.350 16.375 -7.893 1.00 0.00 C ATOM 45 CD1 PHE A 3 -4.628 16.550 -8.399 1.00 0.00 C ATOM 46 CD2 PHE A 3 -2.701 17.463 -7.330 1.00 0.00 C ATOM 47 CE1 PHE A 3 -5.247 17.785 -8.343 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.315 18.699 -7.271 1.00 0.00 C ATOM 49 CZ PHE A 3 -4.589 18.861 -7.779 1.00 0.00 C ATOM 0 H PHE A 3 -1.385 13.553 -6.306 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.174 14.437 -6.533 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.627 15.150 -7.700 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.721 14.662 -8.979 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.146 15.712 -8.842 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.704 17.343 -6.933 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.244 17.908 -8.740 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.799 19.538 -6.828 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.070 19.827 -7.735 1.00 0.00 H new ATOM 59 N PHE A 4 -2.857 12.199 -8.591 1.00 0.00 N ATOM 60 CA PHE A 4 -3.172 11.032 -9.406 1.00 0.00 C ATOM 61 C PHE A 4 -2.110 9.949 -9.238 1.00 0.00 C ATOM 62 O PHE A 4 -1.353 9.657 -10.163 1.00 0.00 O ATOM 63 CB PHE A 4 -3.290 11.429 -10.879 1.00 0.00 C ATOM 64 CG PHE A 4 -4.702 11.686 -11.320 1.00 0.00 C ATOM 65 CD1 PHE A 4 -5.390 12.802 -10.871 1.00 0.00 C ATOM 66 CD2 PHE A 4 -5.342 10.811 -12.183 1.00 0.00 C ATOM 67 CE1 PHE A 4 -6.690 13.041 -11.274 1.00 0.00 C ATOM 68 CE2 PHE A 4 -6.641 11.045 -12.590 1.00 0.00 C ATOM 69 CZ PHE A 4 -7.316 12.161 -12.135 1.00 0.00 C ATOM 0 H PHE A 4 -1.891 12.517 -8.666 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.128 10.631 -9.070 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.695 12.325 -11.054 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.864 10.637 -11.495 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.904 13.493 -10.198 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.819 9.936 -12.541 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.215 13.914 -10.916 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.129 10.356 -13.264 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.332 12.345 -12.452 1.00 0.00 H new ATOM 79 N GLU A 5 -2.061 9.357 -8.049 1.00 0.00 N ATOM 80 CA GLU A 5 -1.091 8.308 -7.758 1.00 0.00 C ATOM 81 C GLU A 5 -1.675 7.280 -6.793 1.00 0.00 C ATOM 82 O GLU A 5 -1.699 7.495 -5.581 1.00 0.00 O ATOM 83 CB GLU A 5 0.186 8.913 -7.170 1.00 0.00 C ATOM 84 CG GLU A 5 1.462 8.338 -7.765 1.00 0.00 C ATOM 85 CD GLU A 5 1.974 9.146 -8.941 1.00 0.00 C ATOM 86 OE1 GLU A 5 2.481 10.265 -8.714 1.00 0.00 O ATOM 87 OE2 GLU A 5 1.868 8.662 -10.087 1.00 0.00 O ATOM 0 H GLU A 5 -2.681 9.586 -7.272 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.847 7.803 -8.693 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.174 9.991 -7.330 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.192 8.751 -6.092 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.232 8.298 -6.994 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.279 7.313 -8.086 1.00 0.00 H new ATOM 94 N MET A 6 -2.142 6.161 -7.340 1.00 0.00 N ATOM 95 CA MET A 6 -2.724 5.093 -6.534 1.00 0.00 C ATOM 96 C MET A 6 -3.756 5.642 -5.549 1.00 0.00 C ATOM 97 O MET A 6 -4.098 6.823 -5.590 1.00 0.00 O ATOM 98 CB MET A 6 -1.619 4.350 -5.782 1.00 0.00 C ATOM 99 CG MET A 6 -1.262 3.008 -6.400 1.00 0.00 C ATOM 100 SD MET A 6 -0.393 1.922 -5.252 1.00 0.00 S ATOM 101 CE MET A 6 1.274 2.010 -5.899 1.00 0.00 C ATOM 0 H MET A 6 -2.128 5.970 -8.342 1.00 0.00 H new ATOM 0 HA MET A 6 -3.235 4.400 -7.202 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.727 4.976 -5.751 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.934 4.194 -4.750 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.173 2.516 -6.741 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.640 3.172 -7.280 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.933 1.388 -5.293 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.284 1.653 -6.929 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.622 3.043 -5.870 1.00 0.00 H new ATOM 111 N GLN A 7 -4.249 4.776 -4.670 1.00 0.00 N ATOM 112 CA GLN A 7 -5.241 5.175 -3.679 1.00 0.00 C ATOM 113 C GLN A 7 -5.109 4.339 -2.409 1.00 0.00 C ATOM 114 O GLN A 7 -4.167 3.560 -2.262 1.00 0.00 O ATOM 115 CB GLN A 7 -6.654 5.032 -4.254 1.00 0.00 C ATOM 116 CG GLN A 7 -7.286 6.357 -4.647 1.00 0.00 C ATOM 117 CD GLN A 7 -8.800 6.326 -4.565 1.00 0.00 C ATOM 118 OE1 GLN A 7 -9.443 5.416 -5.089 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.378 7.324 -3.907 1.00 0.00 N ATOM 0 H GLN A 7 -3.978 3.794 -4.624 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.064 6.220 -3.424 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.618 4.382 -5.129 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.289 4.540 -3.518 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.906 7.144 -3.996 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.986 6.612 -5.663 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.806 8.057 -3.488 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.394 7.357 -3.820 1.00 0.00 H new ATOM 128 N ALA A 8 -6.060 4.507 -1.496 1.00 0.00 N ATOM 129 CA ALA A 8 -6.049 3.769 -0.239 1.00 0.00 C ATOM 130 C ALA A 8 -6.845 2.473 -0.358 1.00 0.00 C ATOM 131 O ALA A 8 -7.864 2.419 -1.047 1.00 0.00 O ATOM 132 CB ALA A 8 -6.601 4.633 0.885 1.00 0.00 C ATOM 0 H ALA A 8 -6.847 5.147 -1.603 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.016 3.509 -0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.587 4.069 1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.987 5.527 0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.626 4.923 0.652 1.00 0.00 H new ATOM 138 N CYS A 9 -6.373 1.431 0.318 1.00 0.00 N ATOM 139 CA CYS A 9 -7.040 0.134 0.289 1.00 0.00 C ATOM 140 C CYS A 9 -8.403 0.200 0.970 1.00 0.00 C ATOM 141 O CYS A 9 -9.288 -0.605 0.684 1.00 0.00 O ATOM 142 CB CYS A 9 -6.172 -0.922 0.973 1.00 0.00 C ATOM 143 SG CYS A 9 -6.480 -2.623 0.396 1.00 0.00 S ATOM 0 H CYS A 9 -5.531 1.459 0.893 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.190 -0.142 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.123 -0.678 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.344 -0.878 2.048 1.00 0.00 H new ATOM 148 N TRP A 10 -8.567 1.164 1.870 1.00 0.00 N ATOM 149 CA TRP A 10 -9.831 1.328 2.587 1.00 0.00 C ATOM 150 C TRP A 10 -10.809 2.154 1.760 1.00 0.00 C ATOM 151 O TRP A 10 -12.009 1.878 1.738 1.00 0.00 O ATOM 152 CB TRP A 10 -9.623 1.992 3.958 1.00 0.00 C ATOM 153 CG TRP A 10 -8.249 2.544 4.182 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.094 1.849 4.403 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.901 3.920 4.206 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.045 2.725 4.561 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.519 4.007 4.443 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.637 5.086 4.047 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.856 5.229 4.524 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.986 6.301 4.125 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.605 6.366 4.362 1.00 0.00 C ATOM 0 H TRP A 10 -7.846 1.841 2.121 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.244 0.333 2.750 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.347 2.799 4.070 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.838 1.261 4.737 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.016 0.773 4.447 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.075 2.464 4.737 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.701 5.044 3.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.793 5.279 4.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.548 7.215 4.002 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.122 7.330 4.418 1.00 0.00 H new ATOM 172 N SER A 11 -10.288 3.171 1.082 1.00 0.00 N ATOM 173 CA SER A 11 -11.111 4.043 0.252 1.00 0.00 C ATOM 174 C SER A 11 -11.874 3.237 -0.797 1.00 0.00 C ATOM 175 O SER A 11 -12.964 3.623 -1.219 1.00 0.00 O ATOM 176 CB SER A 11 -10.241 5.099 -0.432 1.00 0.00 C ATOM 177 OG SER A 11 -10.880 6.364 -0.433 1.00 0.00 O ATOM 0 H SER A 11 -9.297 3.412 1.091 1.00 0.00 H new ATOM 0 HA SER A 11 -11.835 4.540 0.897 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.282 5.173 0.081 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.031 4.793 -1.457 1.00 0.00 H new ATOM 0 HG SER A 11 -10.303 7.022 -0.874 1.00 0.00 H new ATOM 183 N HIS A 12 -11.292 2.115 -1.212 1.00 0.00 N ATOM 184 CA HIS A 12 -11.917 1.254 -2.211 1.00 0.00 C ATOM 185 C HIS A 12 -12.506 -0.004 -1.572 1.00 0.00 C ATOM 186 O HIS A 12 -13.250 -0.745 -2.216 1.00 0.00 O ATOM 187 CB HIS A 12 -10.897 0.864 -3.283 1.00 0.00 C ATOM 188 CG HIS A 12 -11.459 0.865 -4.671 1.00 0.00 C ATOM 189 ND1 HIS A 12 -12.335 -0.098 -5.128 1.00 0.00 N ATOM 190 CD2 HIS A 12 -11.267 1.718 -5.705 1.00 0.00 C ATOM 191 CE1 HIS A 12 -12.658 0.164 -6.382 1.00 0.00 C ATOM 192 NE2 HIS A 12 -12.024 1.260 -6.756 1.00 0.00 N ATOM 0 H HIS A 12 -10.390 1.781 -0.872 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.731 1.813 -2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.055 1.555 -3.240 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.507 -0.129 -3.058 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.636 2.595 -5.704 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.327 -0.419 -6.997 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.086 1.696 -7.676 1.00 0.00 H new ATOM 201 N SER A 13 -12.170 -0.245 -0.305 1.00 0.00 N ATOM 202 CA SER A 13 -12.669 -1.415 0.413 1.00 0.00 C ATOM 203 C SER A 13 -12.026 -2.695 -0.111 1.00 0.00 C ATOM 204 O SER A 13 -12.585 -3.376 -0.971 1.00 0.00 O ATOM 205 CB SER A 13 -14.194 -1.510 0.295 1.00 0.00 C ATOM 206 OG SER A 13 -14.764 -0.244 0.015 1.00 0.00 O ATOM 0 H SER A 13 -11.554 0.355 0.244 1.00 0.00 H new ATOM 0 HA SER A 13 -12.402 -1.300 1.463 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.458 -2.214 -0.495 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.610 -1.902 1.223 1.00 0.00 H new ATOM 0 HG SER A 13 -15.737 -0.332 -0.057 1.00 0.00 H new ATOM 212 N GLY A 14 -10.848 -3.016 0.415 1.00 0.00 N ATOM 213 CA GLY A 14 -10.146 -4.212 -0.008 1.00 0.00 C ATOM 214 C GLY A 14 -9.502 -4.944 1.154 1.00 0.00 C ATOM 215 O GLY A 14 -9.961 -4.839 2.291 1.00 0.00 O ATOM 0 H GLY A 14 -10.367 -2.467 1.128 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.843 -4.880 -0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.379 -3.943 -0.734 1.00 0.00 H new ATOM 219 N VAL A 15 -8.438 -5.688 0.868 1.00 0.00 N ATOM 220 CA VAL A 15 -7.734 -6.440 1.901 1.00 0.00 C ATOM 221 C VAL A 15 -6.223 -6.379 1.696 1.00 0.00 C ATOM 222 O VAL A 15 -5.747 -6.090 0.598 1.00 0.00 O ATOM 223 CB VAL A 15 -8.177 -7.916 1.924 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.653 -8.611 3.171 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.693 -8.023 1.844 1.00 0.00 C ATOM 0 H VAL A 15 -8.045 -5.786 -0.068 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.988 -5.977 2.854 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.755 -8.415 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.976 -9.652 3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.564 -8.569 3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.043 -8.111 4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.985 -9.073 1.862 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.139 -7.508 2.694 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.042 -7.565 0.918 1.00 0.00 H new ATOM 235 N CYS A 16 -5.474 -6.657 2.760 1.00 0.00 N ATOM 236 CA CYS A 16 -4.018 -6.638 2.700 1.00 0.00 C ATOM 237 C CYS A 16 -3.451 -8.032 2.942 1.00 0.00 C ATOM 238 O CYS A 16 -3.437 -8.520 4.072 1.00 0.00 O ATOM 239 CB CYS A 16 -3.453 -5.662 3.732 1.00 0.00 C ATOM 240 SG CYS A 16 -3.570 -3.911 3.241 1.00 0.00 S ATOM 0 H CYS A 16 -5.854 -6.898 3.675 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.725 -6.309 1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.982 -5.800 4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.407 -5.908 3.915 1.00 0.00 H new ATOM 245 N ARG A 17 -2.987 -8.669 1.873 1.00 0.00 N ATOM 246 CA ARG A 17 -2.422 -10.011 1.970 1.00 0.00 C ATOM 247 C ARG A 17 -0.921 -9.998 1.702 1.00 0.00 C ATOM 248 O ARG A 17 -0.397 -9.068 1.087 1.00 0.00 O ATOM 249 CB ARG A 17 -3.117 -10.952 0.985 1.00 0.00 C ATOM 250 CG ARG A 17 -4.632 -10.807 0.972 1.00 0.00 C ATOM 251 CD ARG A 17 -5.321 -12.073 1.459 1.00 0.00 C ATOM 252 NE ARG A 17 -6.517 -11.777 2.244 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.084 -12.640 3.084 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.571 -13.853 3.248 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.171 -12.291 3.759 1.00 0.00 N ATOM 0 H ARG A 17 -2.991 -8.279 0.930 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.586 -10.370 2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.733 -10.763 -0.018 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.861 -11.981 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.923 -9.968 1.604 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.967 -10.576 -0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.593 -12.690 0.603 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.625 -12.655 2.063 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.942 -10.855 2.143 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.737 -14.129 2.729 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.010 -14.510 3.893 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.572 -11.362 3.634 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.606 -12.952 4.403 1.00 0.00 H new ATOM 269 N ASP A 18 -0.235 -11.038 2.166 1.00 0.00 N ATOM 270 CA ASP A 18 1.203 -11.153 1.978 1.00 0.00 C ATOM 271 C ASP A 18 1.559 -11.139 0.497 1.00 0.00 C ATOM 272 O ASP A 18 0.952 -11.845 -0.307 1.00 0.00 O ATOM 273 CB ASP A 18 1.724 -12.435 2.629 1.00 0.00 C ATOM 274 CG ASP A 18 3.232 -12.437 2.779 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.932 -12.317 1.752 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.715 -12.558 3.925 1.00 0.00 O ATOM 0 H ASP A 18 -0.656 -11.815 2.676 1.00 0.00 H new ATOM 0 HA ASP A 18 1.677 -10.295 2.455 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.264 -12.553 3.610 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.420 -13.293 2.029 1.00 0.00 H new ATOM 281 N LYS A 19 2.546 -10.325 0.148 1.00 0.00 N ATOM 282 CA LYS A 19 2.993 -10.206 -1.236 1.00 0.00 C ATOM 283 C LYS A 19 3.381 -11.565 -1.815 1.00 0.00 C ATOM 284 O LYS A 19 3.380 -11.753 -3.032 1.00 0.00 O ATOM 285 CB LYS A 19 4.176 -9.240 -1.330 1.00 0.00 C ATOM 286 CG LYS A 19 5.430 -9.743 -0.634 1.00 0.00 C ATOM 287 CD LYS A 19 6.619 -8.832 -0.898 1.00 0.00 C ATOM 288 CE LYS A 19 7.860 -9.625 -1.273 1.00 0.00 C ATOM 289 NZ LYS A 19 8.948 -8.747 -1.786 1.00 0.00 N ATOM 0 H LYS A 19 3.055 -9.735 0.806 1.00 0.00 H new ATOM 0 HA LYS A 19 2.162 -9.814 -1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.402 -9.057 -2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.888 -8.283 -0.895 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.251 -9.807 0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.659 -10.751 -0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.374 -8.137 -1.701 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.824 -8.234 -0.010 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.217 -10.173 -0.401 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.603 -10.364 -2.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.776 -9.327 -2.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.617 -8.242 -2.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.212 -8.058 -1.054 1.00 0.00 H new ATOM 303 N SER A 20 3.715 -12.508 -0.939 1.00 0.00 N ATOM 304 CA SER A 20 4.108 -13.844 -1.368 1.00 0.00 C ATOM 305 C SER A 20 2.919 -14.802 -1.356 1.00 0.00 C ATOM 306 O SER A 20 3.092 -16.017 -1.261 1.00 0.00 O ATOM 307 CB SER A 20 5.216 -14.376 -0.460 1.00 0.00 C ATOM 308 OG SER A 20 6.375 -14.706 -1.205 1.00 0.00 O ATOM 0 H SER A 20 3.721 -12.371 0.072 1.00 0.00 H new ATOM 0 HA SER A 20 4.477 -13.777 -2.391 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.465 -13.627 0.292 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.860 -15.257 0.074 1.00 0.00 H new ATOM 0 HG SER A 20 7.068 -15.042 -0.599 1.00 0.00 H new ATOM 314 N GLU A 21 1.714 -14.249 -1.453 1.00 0.00 N ATOM 315 CA GLU A 21 0.511 -15.040 -1.454 1.00 0.00 C ATOM 316 C GLU A 21 0.171 -15.489 -2.869 1.00 0.00 C ATOM 317 O GLU A 21 0.176 -14.696 -3.810 1.00 0.00 O ATOM 318 CB GLU A 21 -0.632 -14.224 -0.857 1.00 0.00 C ATOM 319 CG GLU A 21 -1.981 -14.875 -1.027 1.00 0.00 C ATOM 320 CD GLU A 21 -2.901 -14.644 0.155 1.00 0.00 C ATOM 321 OE1 GLU A 21 -2.505 -14.982 1.291 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.018 -14.125 -0.054 1.00 0.00 O ATOM 0 H GLU A 21 1.555 -13.245 -1.532 1.00 0.00 H new ATOM 0 HA GLU A 21 0.665 -15.932 -0.847 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.442 -14.069 0.205 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.650 -13.240 -1.325 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.454 -14.489 -1.930 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.846 -15.947 -1.172 1.00 0.00 H new ATOM 329 N ARG A 22 -0.108 -16.773 -3.004 1.00 0.00 N ATOM 330 CA ARG A 22 -0.439 -17.363 -4.297 1.00 0.00 C ATOM 331 C ARG A 22 -1.900 -17.120 -4.676 1.00 0.00 C ATOM 332 O ARG A 22 -2.291 -17.321 -5.827 1.00 0.00 O ATOM 333 CB ARG A 22 -0.148 -18.865 -4.272 1.00 0.00 C ATOM 334 CG ARG A 22 1.043 -19.266 -5.128 1.00 0.00 C ATOM 335 CD ARG A 22 0.652 -20.272 -6.199 1.00 0.00 C ATOM 336 NE ARG A 22 1.819 -20.879 -6.833 1.00 0.00 N ATOM 337 CZ ARG A 22 2.525 -20.297 -7.801 1.00 0.00 C ATOM 338 NH1 ARG A 22 2.188 -19.093 -8.247 1.00 0.00 N ATOM 339 NH2 ARG A 22 3.572 -20.921 -8.322 1.00 0.00 N ATOM 0 H ARG A 22 -0.113 -17.436 -2.229 1.00 0.00 H new ATOM 0 HA ARG A 22 0.182 -16.881 -5.052 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.033 -19.175 -3.243 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.031 -19.404 -4.616 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.468 -18.379 -5.599 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.820 -19.693 -4.494 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.034 -21.052 -5.755 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.045 -19.777 -6.957 1.00 0.00 H new ATOM 0 HE ARG A 22 2.111 -21.803 -6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.384 -18.608 -7.848 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.733 -18.653 -8.988 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.836 -21.846 -7.982 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.114 -20.477 -9.063 1.00 0.00 H new ATOM 353 N ASN A 23 -2.701 -16.691 -3.710 1.00 0.00 N ATOM 354 CA ASN A 23 -4.115 -16.425 -3.952 1.00 0.00 C ATOM 355 C ASN A 23 -4.452 -14.966 -3.661 1.00 0.00 C ATOM 356 O ASN A 23 -5.159 -14.660 -2.701 1.00 0.00 O ATOM 357 CB ASN A 23 -4.983 -17.345 -3.091 1.00 0.00 C ATOM 358 CG ASN A 23 -6.342 -17.604 -3.711 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.032 -16.677 -4.133 1.00 0.00 O ATOM 360 ND2 ASN A 23 -6.734 -18.872 -3.768 1.00 0.00 N ATOM 0 H ASN A 23 -2.397 -16.519 -2.752 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.322 -16.623 -5.004 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.467 -18.294 -2.944 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.115 -16.898 -2.106 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.639 -19.108 -4.174 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.129 -19.609 -3.406 1.00 0.00 H new ATOM 367 N CYS A 24 -3.939 -14.069 -4.496 1.00 0.00 N ATOM 368 CA CYS A 24 -4.186 -12.642 -4.325 1.00 0.00 C ATOM 369 C CYS A 24 -4.453 -11.966 -5.666 1.00 0.00 C ATOM 370 O CYS A 24 -3.670 -12.099 -6.608 1.00 0.00 O ATOM 371 CB CYS A 24 -2.992 -11.976 -3.638 1.00 0.00 C ATOM 372 SG CYS A 24 -3.435 -10.554 -2.588 1.00 0.00 S ATOM 0 H CYS A 24 -3.351 -14.304 -5.296 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.071 -12.528 -3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.477 -12.718 -3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.286 -11.645 -4.400 1.00 0.00 H new ATOM 377 N LYS A 25 -5.559 -11.233 -5.742 1.00 0.00 N ATOM 378 CA LYS A 25 -5.928 -10.525 -6.961 1.00 0.00 C ATOM 379 C LYS A 25 -5.855 -9.015 -6.745 1.00 0.00 C ATOM 380 O LYS A 25 -6.874 -8.362 -6.522 1.00 0.00 O ATOM 381 CB LYS A 25 -7.337 -10.924 -7.404 1.00 0.00 C ATOM 382 CG LYS A 25 -7.547 -12.429 -7.480 1.00 0.00 C ATOM 383 CD LYS A 25 -8.895 -12.834 -6.907 1.00 0.00 C ATOM 384 CE LYS A 25 -9.284 -14.239 -7.339 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.750 -14.364 -7.566 1.00 0.00 N ATOM 0 H LYS A 25 -6.216 -11.114 -4.971 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.222 -10.801 -7.745 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.061 -10.499 -6.709 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.539 -10.487 -8.382 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.479 -12.755 -8.518 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.751 -12.936 -6.934 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.859 -12.784 -5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.658 -12.127 -7.234 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.752 -14.498 -8.254 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.973 -14.953 -6.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.974 -15.336 -7.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.258 -14.142 -6.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.044 -13.701 -8.312 1.00 0.00 H new ATOM 399 N PRO A 26 -4.641 -8.439 -6.805 1.00 0.00 N ATOM 400 CA PRO A 26 -4.433 -7.001 -6.611 1.00 0.00 C ATOM 401 C PRO A 26 -5.449 -6.151 -7.365 1.00 0.00 C ATOM 402 O PRO A 26 -5.970 -6.560 -8.403 1.00 0.00 O ATOM 403 CB PRO A 26 -3.029 -6.779 -7.167 1.00 0.00 C ATOM 404 CG PRO A 26 -2.326 -8.071 -6.935 1.00 0.00 C ATOM 405 CD PRO A 26 -3.371 -9.148 -7.063 1.00 0.00 C ATOM 0 HA PRO A 26 -4.550 -6.708 -5.568 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -3.057 -6.528 -8.227 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.526 -5.957 -6.658 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.527 -8.215 -7.662 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.865 -8.091 -5.947 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.360 -9.601 -8.055 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.208 -9.951 -6.344 1.00 0.00 H new ATOM 413 N MET A 27 -5.725 -4.963 -6.835 1.00 0.00 N ATOM 414 CA MET A 27 -6.678 -4.050 -7.456 1.00 0.00 C ATOM 415 C MET A 27 -5.955 -2.974 -8.260 1.00 0.00 C ATOM 416 O MET A 27 -4.725 -2.933 -8.297 1.00 0.00 O ATOM 417 CB MET A 27 -7.565 -3.403 -6.389 1.00 0.00 C ATOM 418 CG MET A 27 -9.038 -3.754 -6.529 1.00 0.00 C ATOM 419 SD MET A 27 -9.988 -2.453 -7.336 1.00 0.00 S ATOM 420 CE MET A 27 -11.639 -3.145 -7.263 1.00 0.00 C ATOM 0 H MET A 27 -5.302 -4.610 -5.977 1.00 0.00 H new ATOM 0 HA MET A 27 -7.305 -4.625 -8.138 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.218 -3.713 -5.403 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.451 -2.320 -6.441 1.00 0.00 H new ATOM 0 HG2 MET A 27 -9.135 -4.677 -7.101 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.457 -3.945 -5.541 1.00 0.00 H new ATOM 0 HE1 MET A 27 -12.344 -2.454 -7.725 1.00 0.00 H new ATOM 0 HE2 MET A 27 -11.659 -4.095 -7.797 1.00 0.00 H new ATOM 0 HE3 MET A 27 -11.920 -3.308 -6.222 1.00 0.00 H new ATOM 430 N ALA A 28 -6.727 -2.107 -8.908 1.00 0.00 N ATOM 431 CA ALA A 28 -6.161 -1.035 -9.716 1.00 0.00 C ATOM 432 C ALA A 28 -5.943 0.229 -8.891 1.00 0.00 C ATOM 433 O ALA A 28 -6.842 0.692 -8.190 1.00 0.00 O ATOM 434 CB ALA A 28 -7.065 -0.740 -10.904 1.00 0.00 C ATOM 0 H ALA A 28 -7.747 -2.127 -8.889 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.189 -1.367 -10.081 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.632 0.063 -11.500 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.163 -1.635 -11.518 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.049 -0.436 -10.546 1.00 0.00 H new ATOM 440 N TRP A 29 -4.740 0.785 -8.991 1.00 0.00 N ATOM 441 CA TRP A 29 -4.385 2.001 -8.272 1.00 0.00 C ATOM 442 C TRP A 29 -4.790 1.924 -6.804 1.00 0.00 C ATOM 443 O TRP A 29 -5.806 2.492 -6.399 1.00 0.00 O ATOM 444 CB TRP A 29 -5.034 3.215 -8.934 1.00 0.00 C ATOM 445 CG TRP A 29 -5.238 3.063 -10.411 1.00 0.00 C ATOM 446 CD1 TRP A 29 -6.339 2.556 -11.039 1.00 0.00 C ATOM 447 CD2 TRP A 29 -4.315 3.422 -11.446 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.158 2.577 -12.401 1.00 0.00 N ATOM 449 CE2 TRP A 29 -4.923 3.105 -12.675 1.00 0.00 C ATOM 450 CE3 TRP A 29 -3.035 3.981 -11.451 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.292 3.329 -13.896 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -2.410 4.203 -12.665 1.00 0.00 C ATOM 453 CH2 TRP A 29 -3.039 3.878 -13.872 1.00 0.00 C ATOM 0 H TRP A 29 -3.989 0.408 -9.569 1.00 0.00 H new ATOM 0 HA TRP A 29 -3.301 2.106 -8.313 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.998 3.403 -8.461 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.413 4.092 -8.751 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.224 2.191 -10.538 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -6.832 2.253 -13.094 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -2.542 4.235 -10.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -4.775 3.078 -14.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.420 4.634 -12.681 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -2.525 4.064 -14.803 1.00 0.00 H new ATOM 464 N THR A 30 -3.986 1.226 -6.012 1.00 0.00 N ATOM 465 CA THR A 30 -4.255 1.081 -4.586 1.00 0.00 C ATOM 466 C THR A 30 -3.044 0.512 -3.855 1.00 0.00 C ATOM 467 O THR A 30 -2.316 -0.324 -4.393 1.00 0.00 O ATOM 468 CB THR A 30 -5.471 0.184 -4.358 1.00 0.00 C ATOM 469 OG1 THR A 30 -5.732 0.043 -2.973 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.313 -1.203 -4.943 1.00 0.00 C ATOM 0 H THR A 30 -3.142 0.751 -6.332 1.00 0.00 H new ATOM 0 HA THR A 30 -4.466 2.072 -4.184 1.00 0.00 H new ATOM 0 HB THR A 30 -6.297 0.679 -4.868 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.094 -0.851 -2.798 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.212 -1.786 -4.745 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.159 -1.128 -6.019 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.454 -1.695 -4.487 1.00 0.00 H new ATOM 478 N TYR A 31 -2.838 0.968 -2.625 1.00 0.00 N ATOM 479 CA TYR A 31 -1.718 0.505 -1.812 1.00 0.00 C ATOM 480 C TYR A 31 -2.203 0.025 -0.449 1.00 0.00 C ATOM 481 O TYR A 31 -3.337 0.293 -0.054 1.00 0.00 O ATOM 482 CB TYR A 31 -0.691 1.625 -1.635 1.00 0.00 C ATOM 483 CG TYR A 31 -1.280 2.913 -1.105 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.759 2.997 0.196 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.357 4.046 -1.906 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.299 4.172 0.684 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.893 5.225 -1.426 1.00 0.00 C ATOM 488 CZ TYR A 31 -2.363 5.282 -0.130 1.00 0.00 C ATOM 489 OH TYR A 31 -2.898 6.454 0.352 1.00 0.00 O ATOM 0 H TYR A 31 -3.433 1.659 -2.168 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.246 -0.331 -2.328 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.089 1.286 -0.954 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.213 1.822 -2.595 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.709 2.129 0.837 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.991 4.004 -2.921 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.669 4.220 1.698 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.944 6.097 -2.061 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.471 7.216 -0.092 1.00 0.00 H new ATOM 499 N CYS A 32 -1.337 -0.687 0.265 1.00 0.00 N ATOM 500 CA CYS A 32 -1.681 -1.207 1.584 1.00 0.00 C ATOM 501 C CYS A 32 -1.014 -0.388 2.685 1.00 0.00 C ATOM 502 O CYS A 32 -0.241 0.531 2.410 1.00 0.00 O ATOM 503 CB CYS A 32 -1.269 -2.675 1.699 1.00 0.00 C ATOM 504 SG CYS A 32 -2.636 -3.852 1.441 1.00 0.00 S ATOM 0 H CYS A 32 -0.393 -0.917 -0.047 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.761 -1.130 1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.485 -2.880 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.839 -2.845 2.686 1.00 0.00 H new ATOM 509 N GLU A 33 -1.319 -0.728 3.933 1.00 0.00 N ATOM 510 CA GLU A 33 -0.751 -0.027 5.080 1.00 0.00 C ATOM 511 C GLU A 33 0.687 -0.469 5.330 1.00 0.00 C ATOM 512 O GLU A 33 1.521 0.320 5.775 1.00 0.00 O ATOM 513 CB GLU A 33 -1.599 -0.279 6.328 1.00 0.00 C ATOM 514 CG GLU A 33 -1.594 0.879 7.311 1.00 0.00 C ATOM 515 CD GLU A 33 -1.526 0.417 8.754 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.300 -0.491 9.124 1.00 0.00 O ATOM 517 OE2 GLU A 33 -0.700 0.964 9.515 1.00 0.00 O ATOM 0 H GLU A 33 -1.957 -1.486 4.177 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.750 1.040 4.859 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.626 -0.482 6.024 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.232 -1.174 6.831 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.743 1.527 7.100 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.493 1.477 7.167 1.00 0.00 H new ATOM 524 N ASN A 34 0.969 -1.736 5.044 1.00 0.00 N ATOM 525 CA ASN A 34 2.305 -2.284 5.239 1.00 0.00 C ATOM 526 C ASN A 34 3.154 -2.110 3.984 1.00 0.00 C ATOM 527 O ASN A 34 2.631 -2.069 2.870 1.00 0.00 O ATOM 528 CB ASN A 34 2.218 -3.765 5.612 1.00 0.00 C ATOM 529 CG ASN A 34 3.189 -4.141 6.713 1.00 0.00 C ATOM 530 OD1 ASN A 34 2.790 -4.382 7.853 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.473 -4.193 6.378 1.00 0.00 N ATOM 0 H ASN A 34 0.290 -2.402 4.676 1.00 0.00 H new ATOM 0 HA ASN A 34 2.781 -1.738 6.053 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.202 -3.997 5.932 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.421 -4.372 4.729 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.173 -4.440 7.077 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.759 -3.986 5.421 1.00 0.00 H new ATOM 538 N ARG A 35 4.465 -2.001 4.172 1.00 0.00 N ATOM 539 CA ARG A 35 5.389 -1.824 3.067 1.00 0.00 C ATOM 540 C ARG A 35 5.802 -3.163 2.453 1.00 0.00 C ATOM 541 O ARG A 35 6.727 -3.220 1.642 1.00 0.00 O ATOM 542 CB ARG A 35 6.620 -1.072 3.562 1.00 0.00 C ATOM 543 CG ARG A 35 6.680 0.369 3.092 1.00 0.00 C ATOM 544 CD ARG A 35 5.521 1.187 3.643 1.00 0.00 C ATOM 545 NE ARG A 35 5.982 2.312 4.452 1.00 0.00 N ATOM 546 CZ ARG A 35 5.180 3.056 5.212 1.00 0.00 C ATOM 547 NH1 ARG A 35 3.879 2.798 5.266 1.00 0.00 N ATOM 548 NH2 ARG A 35 5.680 4.061 5.917 1.00 0.00 N ATOM 0 H ARG A 35 4.910 -2.033 5.089 1.00 0.00 H new ATOM 0 HA ARG A 35 4.888 -1.250 2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.633 -1.091 4.652 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.515 -1.594 3.223 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.623 0.816 3.406 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.661 0.398 2.003 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.915 1.559 2.817 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.879 0.545 4.246 1.00 0.00 H new ATOM 0 HE ARG A 35 6.976 2.541 4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.489 2.027 4.724 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.269 3.371 5.850 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.679 4.265 5.877 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.066 4.631 6.499 1.00 0.00 H new ATOM 562 N ASN A 36 5.118 -4.239 2.838 1.00 0.00 N ATOM 563 CA ASN A 36 5.427 -5.564 2.316 1.00 0.00 C ATOM 564 C ASN A 36 4.152 -6.344 2.006 1.00 0.00 C ATOM 565 O ASN A 36 4.190 -7.557 1.797 1.00 0.00 O ATOM 566 CB ASN A 36 6.279 -6.338 3.321 1.00 0.00 C ATOM 567 CG ASN A 36 7.182 -7.352 2.650 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.958 -6.895 1.674 1.00 0.00 O flip ATOM 569 ND2 ASN A 36 7.181 -8.532 3.002 1.00 0.00 N flip ATOM 0 H ASN A 36 4.349 -4.217 3.508 1.00 0.00 H new ATOM 0 HA ASN A 36 5.986 -5.440 1.388 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.886 -5.638 3.894 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.627 -6.849 4.030 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.568 -8.838 3.757 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.794 -9.203 2.538 1.00 0.00 H new ATOM 576 N GLN A 37 3.023 -5.642 1.982 1.00 0.00 N ATOM 577 CA GLN A 37 1.737 -6.261 1.704 1.00 0.00 C ATOM 578 C GLN A 37 1.117 -5.676 0.440 1.00 0.00 C ATOM 579 O GLN A 37 1.530 -4.617 -0.032 1.00 0.00 O ATOM 580 CB GLN A 37 0.798 -6.058 2.892 1.00 0.00 C ATOM 581 CG GLN A 37 0.079 -7.324 3.315 1.00 0.00 C ATOM 582 CD GLN A 37 -0.476 -7.237 4.724 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.402 -6.192 5.369 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.037 -8.340 5.207 1.00 0.00 N ATOM 0 H GLN A 37 2.976 -4.638 2.153 1.00 0.00 H new ATOM 0 HA GLN A 37 1.892 -7.328 1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.371 -5.675 3.737 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.060 -5.298 2.636 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.736 -7.524 2.619 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.767 -8.167 3.251 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.076 -9.184 4.636 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.429 -8.343 6.149 1.00 0.00 H new ATOM 593 N LYS A 38 0.120 -6.367 -0.102 1.00 0.00 N ATOM 594 CA LYS A 38 -0.559 -5.906 -1.310 1.00 0.00 C ATOM 595 C LYS A 38 -2.049 -5.723 -1.059 1.00 0.00 C ATOM 596 O LYS A 38 -2.653 -6.456 -0.274 1.00 0.00 O ATOM 597 CB LYS A 38 -0.356 -6.880 -2.482 1.00 0.00 C ATOM 598 CG LYS A 38 0.299 -8.204 -2.110 1.00 0.00 C ATOM 599 CD LYS A 38 -0.260 -9.352 -2.940 1.00 0.00 C ATOM 600 CE LYS A 38 0.796 -9.952 -3.857 1.00 0.00 C ATOM 601 NZ LYS A 38 0.293 -10.120 -5.248 1.00 0.00 N ATOM 0 H LYS A 38 -0.236 -7.246 0.274 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.117 -4.946 -1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.325 -7.086 -2.936 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.254 -6.390 -3.241 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.376 -8.134 -2.261 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.138 -8.406 -1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.647 -10.125 -2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.099 -8.994 -3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.677 -9.310 -3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.110 -10.920 -3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.902 -10.791 -5.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.681 -10.485 -5.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.306 -9.201 -5.735 1.00 0.00 H new ATOM 615 N CYS A 39 -2.636 -4.750 -1.743 1.00 0.00 N ATOM 616 CA CYS A 39 -4.058 -4.477 -1.610 1.00 0.00 C ATOM 617 C CYS A 39 -4.837 -5.227 -2.678 1.00 0.00 C ATOM 618 O CYS A 39 -4.929 -4.790 -3.826 1.00 0.00 O ATOM 619 CB CYS A 39 -4.333 -2.979 -1.713 1.00 0.00 C ATOM 620 SG CYS A 39 -6.095 -2.535 -1.595 1.00 0.00 S ATOM 0 H CYS A 39 -2.148 -4.137 -2.396 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.383 -4.819 -0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.786 -2.465 -0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.940 -2.613 -2.662 1.00 0.00 H new ATOM 625 N CYS A 40 -5.379 -6.369 -2.291 1.00 0.00 N ATOM 626 CA CYS A 40 -6.136 -7.207 -3.199 1.00 0.00 C ATOM 627 C CYS A 40 -7.634 -7.000 -3.017 1.00 0.00 C ATOM 628 O CYS A 40 -8.083 -6.485 -1.994 1.00 0.00 O ATOM 629 CB CYS A 40 -5.782 -8.669 -2.949 1.00 0.00 C ATOM 630 SG CYS A 40 -4.324 -9.256 -3.871 1.00 0.00 S ATOM 0 H CYS A 40 -5.306 -6.738 -1.343 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.879 -6.932 -4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.604 -8.810 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.639 -9.289 -3.214 1.00 0.00 H new ATOM 635 N GLU A 41 -8.403 -7.409 -4.019 1.00 0.00 N ATOM 636 CA GLU A 41 -9.854 -7.273 -3.977 1.00 0.00 C ATOM 637 C GLU A 41 -10.453 -8.183 -2.909 1.00 0.00 C ATOM 638 O GLU A 41 -11.011 -7.711 -1.918 1.00 0.00 O ATOM 639 CB GLU A 41 -10.459 -7.600 -5.343 1.00 0.00 C ATOM 640 CG GLU A 41 -11.578 -6.658 -5.755 1.00 0.00 C ATOM 641 CD GLU A 41 -12.831 -6.840 -4.920 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.783 -6.550 -3.707 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.859 -7.274 -5.481 1.00 0.00 O ATOM 0 H GLU A 41 -8.045 -7.838 -4.872 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.091 -6.240 -3.723 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.672 -7.567 -6.097 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.842 -8.620 -5.326 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.232 -5.628 -5.665 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.819 -6.823 -6.805 1.00 0.00 H new ATOM 650 N TYR A 42 -10.333 -9.490 -3.119 1.00 0.00 N ATOM 651 CA TYR A 42 -10.861 -10.468 -2.176 1.00 0.00 C ATOM 652 C TYR A 42 -9.737 -11.301 -1.569 1.00 0.00 C ATOM 653 O TYR A 42 -8.558 -10.991 -1.843 1.00 0.00 O ATOM 654 CB TYR A 42 -11.870 -11.381 -2.867 1.00 0.00 C ATOM 655 CG TYR A 42 -12.790 -12.104 -1.909 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.514 -11.406 -0.950 1.00 0.00 C ATOM 657 CD2 TYR A 42 -12.933 -13.486 -1.962 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.353 -12.064 -0.072 1.00 0.00 C ATOM 659 CE2 TYR A 42 -13.771 -14.150 -1.087 1.00 0.00 C ATOM 660 CZ TYR A 42 -14.479 -13.435 -0.144 1.00 0.00 C ATOM 661 OH TYR A 42 -15.314 -14.093 0.729 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.044 -12.255 -0.823 1.00 0.00 O ATOM 0 H TYR A 42 -9.874 -9.896 -3.935 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.362 -9.927 -1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.471 -10.788 -3.556 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.332 -12.116 -3.465 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.419 -10.332 -0.890 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.380 -14.049 -2.699 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.908 -11.507 0.668 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.871 -15.224 -1.141 1.00 0.00 H new ATOM 0 HH TYR A 42 -15.289 -15.055 0.544 1.00 0.00 H new TER 672 TYR A 42