USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 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 HE2:sc= 0.425 K(o=0.43,f=-2.2!) USER MOD Set 1.2: A 27 MET CE :methyl 168:sc= 0 (180deg=0) USER MOD Single : A 1 ILE N :NH3+ 149:sc= -0.233 (180deg=-0.444) USER MOD Single : A 2 MED CE :methyl -146:sc= -0.481 (180deg=-1.69!) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.404 K(o=-0.4,f=-3.4!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= -0.522 (180deg=-0.684) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.223 K(o=-0.22,f=-2.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -117:sc= 0.16 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.23 K(o=-1.2,f=-4!) USER MOD Single : A 36 ASN : amide:sc= -0.273 X(o=-0.27,f=-0.032) USER MOD Single : A 37 GLN : amide:sc= -3.24 K(o=-3.2,f=-4.1!) USER MOD Single : A 38 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0758) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.638 7.236 -8.357 1.00 0.00 N ATOM 2 CA ILE A 1 6.657 7.906 -7.507 1.00 0.00 C ATOM 3 C ILE A 1 6.174 9.277 -7.050 1.00 0.00 C ATOM 4 O ILE A 1 5.084 9.717 -7.414 1.00 0.00 O ATOM 5 CB ILE A 1 7.990 8.074 -8.260 1.00 0.00 C ATOM 6 CG1 ILE A 1 7.754 8.719 -9.626 1.00 0.00 C ATOM 7 CG2 ILE A 1 8.683 6.728 -8.417 1.00 0.00 C ATOM 8 CD1 ILE A 1 9.029 9.001 -10.390 1.00 0.00 C ATOM 0 H1 ILE A 1 6.113 6.625 -9.051 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.012 6.660 -7.759 1.00 0.00 H new ATOM 0 H3 ILE A 1 5.075 7.954 -8.856 1.00 0.00 H new ATOM 0 HA ILE A 1 6.814 7.268 -6.637 1.00 0.00 H new ATOM 0 HB ILE A 1 8.638 8.730 -7.678 1.00 0.00 H new ATOM 0 HG12 ILE A 1 7.120 8.064 -10.223 1.00 0.00 H new ATOM 0 HG13 ILE A 1 7.208 9.653 -9.488 1.00 0.00 H new ATOM 0 HG21 ILE A 1 9.624 6.863 -8.951 1.00 0.00 H new ATOM 0 HG22 ILE A 1 8.882 6.304 -7.433 1.00 0.00 H new ATOM 0 HG23 ILE A 1 8.040 6.051 -8.980 1.00 0.00 H new ATOM 0 HD11 ILE A 1 8.785 9.458 -11.349 1.00 0.00 H new ATOM 0 HD12 ILE A 1 9.656 9.681 -9.813 1.00 0.00 H new ATOM 0 HD13 ILE A 1 9.566 8.068 -10.559 1.00 0.00 H new HETATM 22 N MED A 2 6.993 9.950 -6.249 1.00 0.00 N HETATM 23 CA MED A 2 6.652 11.273 -5.740 1.00 0.00 C HETATM 24 C MED A 2 5.548 11.183 -4.692 1.00 0.00 C HETATM 25 O MED A 2 5.820 11.058 -3.498 1.00 0.00 O HETATM 26 CB MED A 2 7.888 11.948 -5.143 1.00 0.00 C HETATM 27 CG MED A 2 8.508 12.997 -6.053 1.00 0.00 C HETATM 28 SD MED A 2 8.950 14.508 -5.175 1.00 0.00 S HETATM 29 CE MED A 2 7.382 14.930 -4.419 1.00 0.00 C HETATM 0 HG3 MED A 2 9.399 12.582 -6.524 1.00 0.00 H new HETATM 0 HG2 MED A 2 7.807 13.238 -6.852 1.00 0.00 H new HETATM 0 HE3 MED A 2 7.279 16.014 -4.375 1.00 0.00 H new HETATM 0 HE2 MED A 2 6.568 14.512 -5.012 1.00 0.00 H new HETATM 0 HE1 MED A 2 7.343 14.521 -3.410 1.00 0.00 H new HETATM 0 HB3 MED A 2 7.615 12.415 -4.197 1.00 0.00 H new HETATM 0 HB2 MED A 2 8.635 11.186 -4.919 1.00 0.00 H new HETATM 0 HA MED A 2 6.288 11.874 -6.573 1.00 0.00 H new ATOM 39 N PHE A 3 4.300 11.248 -5.146 1.00 0.00 N ATOM 40 CA PHE A 3 3.154 11.174 -4.246 1.00 0.00 C ATOM 41 C PHE A 3 2.301 9.937 -4.532 1.00 0.00 C ATOM 42 O PHE A 3 1.336 9.663 -3.818 1.00 0.00 O ATOM 43 CB PHE A 3 2.301 12.439 -4.372 1.00 0.00 C ATOM 44 CG PHE A 3 2.166 13.201 -3.085 1.00 0.00 C ATOM 45 CD1 PHE A 3 1.268 12.790 -2.113 1.00 0.00 C ATOM 46 CD2 PHE A 3 2.938 14.327 -2.847 1.00 0.00 C ATOM 47 CE1 PHE A 3 1.142 13.489 -0.927 1.00 0.00 C ATOM 48 CE2 PHE A 3 2.816 15.030 -1.663 1.00 0.00 C ATOM 49 CZ PHE A 3 1.918 14.610 -0.702 1.00 0.00 C ATOM 0 H PHE A 3 4.057 11.352 -6.131 1.00 0.00 H new ATOM 0 HA PHE A 3 3.533 11.095 -3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.741 13.091 -5.127 1.00 0.00 H new ATOM 0 HB3 PHE A 3 1.308 12.164 -4.728 1.00 0.00 H new ATOM 0 HD1 PHE A 3 0.660 11.914 -2.284 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.643 14.659 -3.595 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.438 13.159 -0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.422 15.907 -1.490 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.822 15.157 0.224 1.00 0.00 H new ATOM 59 N PHE A 4 2.659 9.192 -5.576 1.00 0.00 N ATOM 60 CA PHE A 4 1.921 7.990 -5.944 1.00 0.00 C ATOM 61 C PHE A 4 0.486 8.330 -6.335 1.00 0.00 C ATOM 62 O PHE A 4 -0.332 8.684 -5.485 1.00 0.00 O ATOM 63 CB PHE A 4 1.923 6.987 -4.788 1.00 0.00 C ATOM 64 CG PHE A 4 3.300 6.586 -4.343 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.199 6.034 -5.240 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.694 6.761 -3.025 1.00 0.00 C ATOM 67 CE1 PHE A 4 5.467 5.664 -4.832 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.961 6.393 -2.612 1.00 0.00 C ATOM 69 CZ PHE A 4 5.848 5.844 -3.517 1.00 0.00 C ATOM 0 H PHE A 4 3.454 9.401 -6.180 1.00 0.00 H new ATOM 0 HA PHE A 4 2.417 7.541 -6.805 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.388 7.419 -3.942 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.374 6.095 -5.091 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.906 5.891 -6.270 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.004 7.189 -2.313 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.159 5.234 -5.541 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.257 6.535 -1.583 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.838 5.556 -3.197 1.00 0.00 H new ATOM 79 N GLU A 5 0.188 8.221 -7.625 1.00 0.00 N ATOM 80 CA GLU A 5 -1.149 8.516 -8.128 1.00 0.00 C ATOM 81 C GLU A 5 -2.072 7.314 -7.954 1.00 0.00 C ATOM 82 O GLU A 5 -2.624 6.794 -8.925 1.00 0.00 O ATOM 83 CB GLU A 5 -1.083 8.919 -9.603 1.00 0.00 C ATOM 84 CG GLU A 5 -0.433 7.870 -10.490 1.00 0.00 C ATOM 85 CD GLU A 5 -0.789 8.040 -11.954 1.00 0.00 C ATOM 86 OE1 GLU A 5 -1.873 7.571 -12.360 1.00 0.00 O ATOM 87 OE2 GLU A 5 0.015 8.644 -12.695 1.00 0.00 O ATOM 0 H GLU A 5 0.854 7.931 -8.341 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.554 9.347 -7.551 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.093 9.113 -9.964 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.528 9.853 -9.692 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.650 7.923 -10.375 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.741 6.878 -10.158 1.00 0.00 H new ATOM 94 N MET A 6 -2.235 6.874 -6.710 1.00 0.00 N ATOM 95 CA MET A 6 -3.089 5.732 -6.408 1.00 0.00 C ATOM 96 C MET A 6 -4.144 6.099 -5.370 1.00 0.00 C ATOM 97 O MET A 6 -4.237 7.250 -4.945 1.00 0.00 O ATOM 98 CB MET A 6 -2.248 4.558 -5.906 1.00 0.00 C ATOM 99 CG MET A 6 -1.268 4.024 -6.939 1.00 0.00 C ATOM 100 SD MET A 6 -0.763 2.326 -6.606 1.00 0.00 S ATOM 101 CE MET A 6 0.763 2.596 -5.708 1.00 0.00 C ATOM 0 H MET A 6 -1.786 7.292 -5.895 1.00 0.00 H new ATOM 0 HA MET A 6 -3.598 5.439 -7.326 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.695 4.871 -5.021 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.913 3.751 -5.598 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.724 4.076 -7.928 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.386 4.663 -6.961 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.197 1.635 -5.432 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.464 3.143 -6.338 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.558 3.174 -4.807 1.00 0.00 H new ATOM 111 N GLN A 7 -4.940 5.113 -4.969 1.00 0.00 N ATOM 112 CA GLN A 7 -5.992 5.330 -3.983 1.00 0.00 C ATOM 113 C GLN A 7 -5.681 4.593 -2.683 1.00 0.00 C ATOM 114 O GLN A 7 -4.615 3.995 -2.537 1.00 0.00 O ATOM 115 CB GLN A 7 -7.339 4.865 -4.539 1.00 0.00 C ATOM 116 CG GLN A 7 -8.018 5.893 -5.428 1.00 0.00 C ATOM 117 CD GLN A 7 -8.667 7.012 -4.636 1.00 0.00 C ATOM 118 OE1 GLN A 7 -8.011 7.694 -3.851 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.966 7.203 -4.839 1.00 0.00 N ATOM 0 H GLN A 7 -4.876 4.155 -5.312 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.043 6.397 -3.768 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.190 3.947 -5.108 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.001 4.622 -3.708 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.284 6.317 -6.113 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.774 5.398 -6.037 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.471 6.613 -5.500 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.458 7.940 -4.334 1.00 0.00 H new ATOM 128 N ALA A 8 -6.618 4.639 -1.741 1.00 0.00 N ATOM 129 CA ALA A 8 -6.442 3.973 -0.456 1.00 0.00 C ATOM 130 C ALA A 8 -7.137 2.615 -0.445 1.00 0.00 C ATOM 131 O ALA A 8 -8.258 2.476 -0.936 1.00 0.00 O ATOM 132 CB ALA A 8 -6.972 4.849 0.669 1.00 0.00 C ATOM 0 H ALA A 8 -7.506 5.130 -1.844 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.376 3.809 -0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.834 4.339 1.623 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.429 5.794 0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.033 5.042 0.511 1.00 0.00 H new ATOM 138 N CYS A 9 -6.465 1.615 0.117 1.00 0.00 N ATOM 139 CA CYS A 9 -7.021 0.267 0.190 1.00 0.00 C ATOM 140 C CYS A 9 -8.365 0.267 0.910 1.00 0.00 C ATOM 141 O CYS A 9 -9.208 -0.594 0.667 1.00 0.00 O ATOM 142 CB CYS A 9 -6.051 -0.672 0.909 1.00 0.00 C ATOM 143 SG CYS A 9 -6.285 -2.435 0.509 1.00 0.00 S ATOM 0 H CYS A 9 -5.536 1.712 0.528 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.174 -0.087 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.030 -0.386 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.162 -0.537 1.985 1.00 0.00 H new ATOM 148 N TRP A 10 -8.561 1.238 1.796 1.00 0.00 N ATOM 149 CA TRP A 10 -9.811 1.343 2.546 1.00 0.00 C ATOM 150 C TRP A 10 -10.869 2.071 1.723 1.00 0.00 C ATOM 151 O TRP A 10 -12.048 1.720 1.757 1.00 0.00 O ATOM 152 CB TRP A 10 -9.609 2.069 3.887 1.00 0.00 C ATOM 153 CG TRP A 10 -8.274 2.727 4.046 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.065 2.127 4.262 1.00 0.00 C ATOM 155 CD2 TRP A 10 -8.027 4.124 4.001 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.079 3.082 4.350 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.650 4.320 4.191 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.850 5.224 3.813 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -6.076 5.589 4.200 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.288 6.486 3.820 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.910 6.660 4.012 1.00 0.00 C ATOM 0 H TRP A 10 -7.875 1.961 2.013 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.150 0.328 2.755 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.387 2.825 3.997 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.745 1.352 4.697 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.907 1.062 4.350 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.088 2.900 4.507 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.912 5.096 3.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.015 5.724 4.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.919 7.351 3.676 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.498 7.658 4.012 1.00 0.00 H new ATOM 172 N SER A 11 -10.437 3.088 0.984 1.00 0.00 N ATOM 173 CA SER A 11 -11.344 3.869 0.152 1.00 0.00 C ATOM 174 C SER A 11 -12.046 2.983 -0.875 1.00 0.00 C ATOM 175 O SER A 11 -13.158 3.283 -1.309 1.00 0.00 O ATOM 176 CB SER A 11 -10.578 4.985 -0.561 1.00 0.00 C ATOM 177 OG SER A 11 -11.349 6.173 -0.624 1.00 0.00 O ATOM 0 H SER A 11 -9.464 3.390 0.945 1.00 0.00 H new ATOM 0 HA SER A 11 -12.101 4.310 0.800 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.643 5.182 -0.036 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.316 4.664 -1.569 1.00 0.00 H new ATOM 0 HG SER A 11 -10.837 6.871 -1.083 1.00 0.00 H new ATOM 183 N HIS A 12 -11.388 1.893 -1.261 1.00 0.00 N ATOM 184 CA HIS A 12 -11.949 0.967 -2.239 1.00 0.00 C ATOM 185 C HIS A 12 -12.447 -0.318 -1.576 1.00 0.00 C ATOM 186 O HIS A 12 -13.097 -1.142 -2.218 1.00 0.00 O ATOM 187 CB HIS A 12 -10.907 0.629 -3.305 1.00 0.00 C ATOM 188 CG HIS A 12 -11.500 0.309 -4.641 1.00 0.00 C ATOM 189 ND1 HIS A 12 -12.770 -0.209 -4.796 1.00 0.00 N ATOM 190 CD2 HIS A 12 -10.994 0.436 -5.890 1.00 0.00 C ATOM 191 CE1 HIS A 12 -13.017 -0.387 -6.081 1.00 0.00 C ATOM 192 NE2 HIS A 12 -11.955 -0.002 -6.766 1.00 0.00 N ATOM 0 H HIS A 12 -10.467 1.630 -0.911 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.802 1.458 -2.707 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.223 1.471 -3.412 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.315 -0.221 -2.966 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -13.417 -0.421 -4.036 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.015 0.812 -6.149 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.931 -0.780 -6.500 1.00 0.00 H new ATOM 201 N SER A 13 -12.136 -0.488 -0.292 1.00 0.00 N ATOM 202 CA SER A 13 -12.555 -1.675 0.448 1.00 0.00 C ATOM 203 C SER A 13 -11.787 -2.909 -0.015 1.00 0.00 C ATOM 204 O SER A 13 -12.264 -3.673 -0.855 1.00 0.00 O ATOM 205 CB SER A 13 -14.060 -1.907 0.288 1.00 0.00 C ATOM 206 OG SER A 13 -14.539 -2.833 1.249 1.00 0.00 O ATOM 0 H SER A 13 -11.596 0.181 0.256 1.00 0.00 H new ATOM 0 HA SER A 13 -12.333 -1.505 1.502 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.590 -0.961 0.395 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.269 -2.278 -0.715 1.00 0.00 H new ATOM 0 HG SER A 13 -15.503 -2.963 1.126 1.00 0.00 H new ATOM 212 N GLY A 14 -10.594 -3.097 0.540 1.00 0.00 N ATOM 213 CA GLY A 14 -9.773 -4.236 0.179 1.00 0.00 C ATOM 214 C GLY A 14 -9.137 -4.890 1.389 1.00 0.00 C ATOM 215 O GLY A 14 -9.578 -4.677 2.519 1.00 0.00 O ATOM 0 H GLY A 14 -10.180 -2.477 1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.383 -4.969 -0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.992 -3.915 -0.511 1.00 0.00 H new ATOM 219 N VAL A 15 -8.101 -5.689 1.157 1.00 0.00 N ATOM 220 CA VAL A 15 -7.411 -6.373 2.245 1.00 0.00 C ATOM 221 C VAL A 15 -5.902 -6.389 2.033 1.00 0.00 C ATOM 222 O VAL A 15 -5.418 -6.265 0.908 1.00 0.00 O ATOM 223 CB VAL A 15 -7.907 -7.823 2.400 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.377 -8.435 3.687 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.428 -7.877 2.363 1.00 0.00 C ATOM 0 H VAL A 15 -7.722 -5.879 0.229 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.637 -5.814 3.153 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.526 -8.407 1.563 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.738 -9.459 3.779 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.287 -8.435 3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.725 -7.850 4.538 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.758 -8.910 2.474 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.833 -7.277 3.178 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.783 -7.483 1.411 1.00 0.00 H new ATOM 235 N CYS A 16 -5.162 -6.555 3.126 1.00 0.00 N ATOM 236 CA CYS A 16 -3.706 -6.604 3.074 1.00 0.00 C ATOM 237 C CYS A 16 -3.230 -8.050 3.090 1.00 0.00 C ATOM 238 O CYS A 16 -3.162 -8.684 4.143 1.00 0.00 O ATOM 239 CB CYS A 16 -3.108 -5.845 4.257 1.00 0.00 C ATOM 240 SG CYS A 16 -2.000 -4.470 3.802 1.00 0.00 S ATOM 0 H CYS A 16 -5.551 -6.658 4.063 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.374 -6.132 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.921 -5.451 4.867 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.555 -6.548 4.880 1.00 0.00 H new ATOM 245 N ARG A 17 -2.916 -8.564 1.914 1.00 0.00 N ATOM 246 CA ARG A 17 -2.459 -9.945 1.776 1.00 0.00 C ATOM 247 C ARG A 17 -0.968 -10.008 1.461 1.00 0.00 C ATOM 248 O ARG A 17 -0.400 -9.075 0.898 1.00 0.00 O ATOM 249 CB ARG A 17 -3.254 -10.657 0.683 1.00 0.00 C ATOM 250 CG ARG A 17 -4.749 -10.387 0.751 1.00 0.00 C ATOM 251 CD ARG A 17 -5.553 -11.673 0.867 1.00 0.00 C ATOM 252 NE ARG A 17 -6.275 -11.754 2.135 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.309 -12.564 2.349 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.744 -13.368 1.386 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.911 -12.572 3.532 1.00 0.00 N ATOM 0 H ARG A 17 -2.968 -8.048 1.036 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.625 -10.449 2.728 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.880 -10.343 -0.291 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.082 -11.731 0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.964 -9.746 1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.061 -9.843 -0.141 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.262 -11.733 0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.884 -12.529 0.775 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.968 -11.154 2.901 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.285 -13.367 0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.537 -13.986 1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.581 -11.958 4.276 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.704 -13.193 3.697 1.00 0.00 H new ATOM 269 N ASP A 18 -0.341 -11.120 1.831 1.00 0.00 N ATOM 270 CA ASP A 18 1.082 -11.311 1.593 1.00 0.00 C ATOM 271 C ASP A 18 1.403 -11.255 0.105 1.00 0.00 C ATOM 272 O ASP A 18 0.792 -11.955 -0.703 1.00 0.00 O ATOM 273 CB ASP A 18 1.544 -12.647 2.177 1.00 0.00 C ATOM 274 CG ASP A 18 1.842 -12.556 3.661 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.858 -11.926 4.025 1.00 0.00 O ATOM 276 OD2 ASP A 18 1.060 -13.115 4.459 1.00 0.00 O ATOM 0 H ASP A 18 -0.799 -11.903 2.298 1.00 0.00 H new ATOM 0 HA ASP A 18 1.616 -10.500 2.089 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.774 -13.400 2.009 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.437 -12.982 1.649 1.00 0.00 H new ATOM 281 N LYS A 19 2.369 -10.416 -0.247 1.00 0.00 N ATOM 282 CA LYS A 19 2.782 -10.260 -1.637 1.00 0.00 C ATOM 283 C LYS A 19 3.236 -11.591 -2.231 1.00 0.00 C ATOM 284 O LYS A 19 3.242 -11.766 -3.450 1.00 0.00 O ATOM 285 CB LYS A 19 3.909 -9.231 -1.741 1.00 0.00 C ATOM 286 CG LYS A 19 5.104 -9.545 -0.856 1.00 0.00 C ATOM 287 CD LYS A 19 6.202 -10.252 -1.633 1.00 0.00 C ATOM 288 CE LYS A 19 7.197 -9.262 -2.218 1.00 0.00 C ATOM 289 NZ LYS A 19 6.558 -8.355 -3.212 1.00 0.00 N ATOM 0 H LYS A 19 2.883 -9.831 0.412 1.00 0.00 H new ATOM 0 HA LYS A 19 1.921 -9.909 -2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.241 -9.172 -2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.518 -8.249 -1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.495 -8.621 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.786 -10.171 -0.022 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.723 -10.948 -0.976 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.759 -10.842 -2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.635 -8.670 -1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.013 -9.806 -2.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.290 -7.788 -3.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.046 -8.920 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.891 -7.722 -2.726 1.00 0.00 H new ATOM 303 N SER A 20 3.616 -12.528 -1.366 1.00 0.00 N ATOM 304 CA SER A 20 4.070 -13.840 -1.814 1.00 0.00 C ATOM 305 C SER A 20 2.917 -14.843 -1.837 1.00 0.00 C ATOM 306 O SER A 20 3.139 -16.055 -1.843 1.00 0.00 O ATOM 307 CB SER A 20 5.188 -14.351 -0.903 1.00 0.00 C ATOM 308 OG SER A 20 6.346 -14.677 -1.653 1.00 0.00 O ATOM 0 H SER A 20 3.618 -12.403 -0.354 1.00 0.00 H new ATOM 0 HA SER A 20 4.453 -13.736 -2.829 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.433 -13.591 -0.161 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.844 -15.230 -0.358 1.00 0.00 H new ATOM 0 HG SER A 20 7.047 -14.999 -1.049 1.00 0.00 H new ATOM 314 N GLU A 21 1.689 -14.336 -1.853 1.00 0.00 N ATOM 315 CA GLU A 21 0.517 -15.171 -1.878 1.00 0.00 C ATOM 316 C GLU A 21 0.133 -15.499 -3.314 1.00 0.00 C ATOM 317 O GLU A 21 0.048 -14.617 -4.169 1.00 0.00 O ATOM 318 CB GLU A 21 -0.627 -14.462 -1.161 1.00 0.00 C ATOM 319 CG GLU A 21 -1.952 -15.157 -1.320 1.00 0.00 C ATOM 320 CD GLU A 21 -2.859 -14.982 -0.117 1.00 0.00 C ATOM 321 OE1 GLU A 21 -2.774 -13.923 0.540 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.654 -15.903 0.167 1.00 0.00 O ATOM 0 H GLU A 21 1.489 -13.336 -1.849 1.00 0.00 H new ATOM 0 HA GLU A 21 0.729 -16.108 -1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.390 -14.386 -0.100 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.710 -13.444 -1.543 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.455 -14.771 -2.207 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.781 -16.220 -1.488 1.00 0.00 H new ATOM 329 N ARG A 22 -0.084 -16.778 -3.565 1.00 0.00 N ATOM 330 CA ARG A 22 -0.446 -17.253 -4.895 1.00 0.00 C ATOM 331 C ARG A 22 -1.960 -17.240 -5.111 1.00 0.00 C ATOM 332 O ARG A 22 -2.435 -17.505 -6.215 1.00 0.00 O ATOM 333 CB ARG A 22 0.102 -18.664 -5.105 1.00 0.00 C ATOM 334 CG ARG A 22 1.282 -18.722 -6.060 1.00 0.00 C ATOM 335 CD ARG A 22 0.959 -19.535 -7.303 1.00 0.00 C ATOM 336 NE ARG A 22 0.630 -20.921 -6.980 1.00 0.00 N ATOM 337 CZ ARG A 22 -0.004 -21.746 -7.811 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.380 -21.326 -9.013 1.00 0.00 N ATOM 339 NH2 ARG A 22 -0.262 -22.992 -7.439 1.00 0.00 N ATOM 0 H ARG A 22 -0.016 -17.513 -2.862 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.005 -16.574 -5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.404 -19.074 -4.142 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.695 -19.301 -5.487 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.565 -17.710 -6.350 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.141 -19.160 -5.551 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.121 -19.077 -7.829 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.811 -19.513 -7.982 1.00 0.00 H new ATOM 0 HE ARG A 22 0.902 -21.278 -6.064 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.183 -20.368 -9.303 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.865 -21.961 -9.646 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.025 -23.319 -6.516 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.748 -23.624 -8.075 1.00 0.00 H new ATOM 353 N ASN A 23 -2.713 -16.933 -4.059 1.00 0.00 N ATOM 354 CA ASN A 23 -4.168 -16.891 -4.151 1.00 0.00 C ATOM 355 C ASN A 23 -4.696 -15.520 -3.745 1.00 0.00 C ATOM 356 O ASN A 23 -5.320 -15.368 -2.695 1.00 0.00 O ATOM 357 CB ASN A 23 -4.787 -17.977 -3.268 1.00 0.00 C ATOM 358 CG ASN A 23 -6.029 -18.587 -3.889 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.473 -18.167 -4.957 1.00 0.00 O ATOM 360 ND2 ASN A 23 -6.596 -19.584 -3.219 1.00 0.00 N ATOM 0 H ASN A 23 -2.341 -16.710 -3.136 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.450 -17.075 -5.188 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.051 -18.761 -3.090 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.041 -17.552 -2.297 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.434 -20.034 -3.587 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.193 -19.900 -2.337 1.00 0.00 H new ATOM 367 N CYS A 24 -4.437 -14.521 -4.584 1.00 0.00 N ATOM 368 CA CYS A 24 -4.883 -13.161 -4.310 1.00 0.00 C ATOM 369 C CYS A 24 -5.240 -12.430 -5.600 1.00 0.00 C ATOM 370 O CYS A 24 -4.778 -12.794 -6.682 1.00 0.00 O ATOM 371 CB CYS A 24 -3.793 -12.389 -3.564 1.00 0.00 C ATOM 372 SG CYS A 24 -4.428 -11.192 -2.347 1.00 0.00 S ATOM 0 H CYS A 24 -3.921 -14.629 -5.457 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.776 -13.219 -3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.144 -13.100 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.176 -11.860 -4.290 1.00 0.00 H new ATOM 377 N LYS A 25 -6.059 -11.391 -5.474 1.00 0.00 N ATOM 378 CA LYS A 25 -6.474 -10.597 -6.624 1.00 0.00 C ATOM 379 C LYS A 25 -5.887 -9.188 -6.539 1.00 0.00 C ATOM 380 O LYS A 25 -6.554 -8.254 -6.093 1.00 0.00 O ATOM 381 CB LYS A 25 -8.002 -10.529 -6.702 1.00 0.00 C ATOM 382 CG LYS A 25 -8.566 -11.055 -8.012 1.00 0.00 C ATOM 383 CD LYS A 25 -8.889 -9.921 -8.973 1.00 0.00 C ATOM 384 CE LYS A 25 -8.642 -10.329 -10.417 1.00 0.00 C ATOM 385 NZ LYS A 25 -9.609 -11.365 -10.876 1.00 0.00 N ATOM 0 H LYS A 25 -6.449 -11.079 -4.585 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.099 -11.077 -7.528 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.426 -11.102 -5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.319 -9.495 -6.568 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.847 -11.731 -8.474 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.468 -11.635 -7.815 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.931 -9.624 -8.850 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.279 -9.051 -8.730 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.718 -9.452 -11.060 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.626 -10.711 -10.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.406 -11.615 -11.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.520 -12.212 -10.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.577 -10.992 -10.805 1.00 0.00 H new ATOM 399 N PRO A 26 -4.620 -9.022 -6.961 1.00 0.00 N ATOM 400 CA PRO A 26 -3.935 -7.727 -6.926 1.00 0.00 C ATOM 401 C PRO A 26 -4.787 -6.593 -7.487 1.00 0.00 C ATOM 402 O PRO A 26 -5.237 -6.645 -8.632 1.00 0.00 O ATOM 403 CB PRO A 26 -2.708 -7.956 -7.806 1.00 0.00 C ATOM 404 CG PRO A 26 -2.420 -9.411 -7.678 1.00 0.00 C ATOM 405 CD PRO A 26 -3.753 -10.090 -7.497 1.00 0.00 C ATOM 0 HA PRO A 26 -3.701 -7.421 -5.906 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.906 -7.681 -8.842 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.863 -7.354 -7.472 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.910 -9.786 -8.565 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.766 -9.605 -6.828 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.135 -10.480 -8.440 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.683 -10.932 -6.809 1.00 0.00 H new ATOM 413 N MET A 27 -4.999 -5.564 -6.671 1.00 0.00 N ATOM 414 CA MET A 27 -5.789 -4.410 -7.081 1.00 0.00 C ATOM 415 C MET A 27 -4.893 -3.190 -7.278 1.00 0.00 C ATOM 416 O MET A 27 -4.313 -2.676 -6.322 1.00 0.00 O ATOM 417 CB MET A 27 -6.864 -4.107 -6.035 1.00 0.00 C ATOM 418 CG MET A 27 -8.148 -3.546 -6.626 1.00 0.00 C ATOM 419 SD MET A 27 -9.610 -4.011 -5.679 1.00 0.00 S ATOM 420 CE MET A 27 -9.605 -2.750 -4.406 1.00 0.00 C ATOM 0 H MET A 27 -4.633 -5.507 -5.720 1.00 0.00 H new ATOM 0 HA MET A 27 -6.273 -4.643 -8.029 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.095 -5.021 -5.488 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.465 -3.395 -5.312 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.079 -2.459 -6.670 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.256 -3.900 -7.651 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.555 -2.769 -3.872 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.791 -2.942 -3.707 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.466 -1.771 -4.864 1.00 0.00 H new ATOM 430 N ALA A 28 -4.781 -2.736 -8.521 1.00 0.00 N ATOM 431 CA ALA A 28 -3.952 -1.581 -8.839 1.00 0.00 C ATOM 432 C ALA A 28 -4.598 -0.288 -8.355 1.00 0.00 C ATOM 433 O ALA A 28 -5.618 -0.310 -7.666 1.00 0.00 O ATOM 434 CB ALA A 28 -3.691 -1.517 -10.337 1.00 0.00 C ATOM 0 H ALA A 28 -5.254 -3.150 -9.324 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.000 -1.694 -8.319 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.070 -0.649 -10.561 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.176 -2.423 -10.656 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.639 -1.432 -10.868 1.00 0.00 H new ATOM 440 N TRP A 29 -3.997 0.839 -8.729 1.00 0.00 N ATOM 441 CA TRP A 29 -4.503 2.153 -8.347 1.00 0.00 C ATOM 442 C TRP A 29 -4.908 2.191 -6.875 1.00 0.00 C ATOM 443 O TRP A 29 -5.960 2.726 -6.524 1.00 0.00 O ATOM 444 CB TRP A 29 -5.688 2.542 -9.230 1.00 0.00 C ATOM 445 CG TRP A 29 -5.622 1.967 -10.614 1.00 0.00 C ATOM 446 CD1 TRP A 29 -6.556 1.178 -11.222 1.00 0.00 C ATOM 447 CD2 TRP A 29 -4.561 2.137 -11.562 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.140 0.847 -12.489 1.00 0.00 N ATOM 449 CE2 TRP A 29 -4.919 1.424 -12.720 1.00 0.00 C ATOM 450 CE3 TRP A 29 -3.344 2.825 -11.541 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.103 1.378 -13.849 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -2.535 2.779 -12.662 1.00 0.00 C ATOM 453 CH2 TRP A 29 -2.917 2.060 -13.801 1.00 0.00 C ATOM 0 H TRP A 29 -3.153 0.867 -9.301 1.00 0.00 H new ATOM 0 HA TRP A 29 -3.698 2.874 -8.491 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.610 2.211 -8.752 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.737 3.629 -9.299 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.485 0.861 -10.773 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -6.656 0.266 -13.150 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.041 3.382 -10.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -4.396 0.825 -14.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.593 3.307 -12.659 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -2.262 2.043 -14.660 1.00 0.00 H new ATOM 464 N THR A 30 -4.064 1.625 -6.020 1.00 0.00 N ATOM 465 CA THR A 30 -4.334 1.599 -4.586 1.00 0.00 C ATOM 466 C THR A 30 -3.193 0.929 -3.827 1.00 0.00 C ATOM 467 O THR A 30 -2.620 -0.058 -4.288 1.00 0.00 O ATOM 468 CB THR A 30 -5.646 0.868 -4.302 1.00 0.00 C ATOM 469 OG1 THR A 30 -5.845 0.722 -2.907 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.710 -0.511 -4.921 1.00 0.00 C ATOM 0 H THR A 30 -3.189 1.179 -6.293 1.00 0.00 H new ATOM 0 HA THR A 30 -4.420 2.630 -4.243 1.00 0.00 H new ATOM 0 HB THR A 30 -6.424 1.486 -4.751 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.852 -0.230 -2.675 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.667 -0.974 -4.681 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.608 -0.429 -6.003 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.901 -1.125 -4.526 1.00 0.00 H new ATOM 478 N TYR A 31 -2.875 1.471 -2.656 1.00 0.00 N ATOM 479 CA TYR A 31 -1.809 0.926 -1.824 1.00 0.00 C ATOM 480 C TYR A 31 -2.367 0.445 -0.489 1.00 0.00 C ATOM 481 O TYR A 31 -3.458 0.845 -0.085 1.00 0.00 O ATOM 482 CB TYR A 31 -0.725 1.979 -1.590 1.00 0.00 C ATOM 483 CG TYR A 31 -1.241 3.247 -0.946 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.399 3.335 0.431 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.569 4.356 -1.716 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.870 4.492 1.023 1.00 0.00 C ATOM 487 CE2 TYR A 31 -2.040 5.516 -1.132 1.00 0.00 C ATOM 488 CZ TYR A 31 -2.188 5.579 0.238 1.00 0.00 C ATOM 489 OH TYR A 31 -2.658 6.733 0.823 1.00 0.00 O ATOM 0 H TYR A 31 -3.341 2.288 -2.262 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.367 0.076 -2.345 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.054 1.552 -0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.261 2.229 -2.544 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.150 2.485 1.050 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.454 4.310 -2.789 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.988 4.544 2.095 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.291 6.369 -1.745 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.833 7.403 0.130 1.00 0.00 H new ATOM 499 N CYS A 32 -1.616 -0.413 0.193 1.00 0.00 N ATOM 500 CA CYS A 32 -2.045 -0.945 1.482 1.00 0.00 C ATOM 501 C CYS A 32 -1.372 -0.199 2.629 1.00 0.00 C ATOM 502 O CYS A 32 -0.641 0.767 2.410 1.00 0.00 O ATOM 503 CB CYS A 32 -1.729 -2.440 1.570 1.00 0.00 C ATOM 504 SG CYS A 32 -3.021 -3.434 2.386 1.00 0.00 S ATOM 0 H CYS A 32 -0.709 -0.755 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.123 -0.804 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.572 -2.826 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.792 -2.570 2.111 1.00 0.00 H new ATOM 509 N GLU A 33 -1.630 -0.646 3.853 1.00 0.00 N ATOM 510 CA GLU A 33 -1.056 -0.013 5.037 1.00 0.00 C ATOM 511 C GLU A 33 0.410 -0.395 5.214 1.00 0.00 C ATOM 512 O GLU A 33 1.242 0.443 5.561 1.00 0.00 O ATOM 513 CB GLU A 33 -1.850 -0.402 6.285 1.00 0.00 C ATOM 514 CG GLU A 33 -3.093 0.445 6.504 1.00 0.00 C ATOM 515 CD GLU A 33 -4.291 -0.377 6.936 1.00 0.00 C ATOM 516 OE1 GLU A 33 -4.575 -1.402 6.282 1.00 0.00 O ATOM 517 OE2 GLU A 33 -4.946 0.005 7.929 1.00 0.00 O ATOM 0 H GLU A 33 -2.233 -1.444 4.052 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.112 1.067 4.898 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.143 -1.449 6.207 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.203 -0.316 7.158 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.884 1.201 7.261 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.334 0.975 5.582 1.00 0.00 H new ATOM 524 N ASN A 34 0.721 -1.666 4.979 1.00 0.00 N ATOM 525 CA ASN A 34 2.089 -2.154 5.118 1.00 0.00 C ATOM 526 C ASN A 34 2.855 -2.022 3.807 1.00 0.00 C ATOM 527 O ASN A 34 2.276 -2.116 2.725 1.00 0.00 O ATOM 528 CB ASN A 34 2.088 -3.614 5.577 1.00 0.00 C ATOM 529 CG ASN A 34 3.478 -4.112 5.920 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.917 -5.150 5.422 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.177 -3.375 6.774 1.00 0.00 N ATOM 0 H ASN A 34 0.046 -2.375 4.692 1.00 0.00 H new ATOM 0 HA ASN A 34 2.589 -1.543 5.870 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.442 -3.718 6.449 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.665 -4.239 4.791 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.118 -3.661 7.043 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.773 -2.522 7.161 1.00 0.00 H new ATOM 538 N ARG A 35 4.163 -1.805 3.911 1.00 0.00 N ATOM 539 CA ARG A 35 5.010 -1.661 2.733 1.00 0.00 C ATOM 540 C ARG A 35 5.515 -3.018 2.241 1.00 0.00 C ATOM 541 O ARG A 35 6.331 -3.090 1.323 1.00 0.00 O ATOM 542 CB ARG A 35 6.193 -0.742 3.043 1.00 0.00 C ATOM 543 CG ARG A 35 6.210 0.529 2.208 1.00 0.00 C ATOM 544 CD ARG A 35 6.805 0.286 0.830 1.00 0.00 C ATOM 545 NE ARG A 35 5.894 0.686 -0.238 1.00 0.00 N ATOM 546 CZ ARG A 35 5.736 1.944 -0.647 1.00 0.00 C ATOM 547 NH1 ARG A 35 6.426 2.925 -0.079 1.00 0.00 N ATOM 548 NH2 ARG A 35 4.886 2.220 -1.626 1.00 0.00 N ATOM 0 H ARG A 35 4.658 -1.725 4.799 1.00 0.00 H new ATOM 0 HA ARG A 35 4.408 -1.217 1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.167 -0.473 4.099 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.121 -1.289 2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.194 0.910 2.104 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.787 1.296 2.724 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.739 0.840 0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.049 -0.771 0.722 1.00 0.00 H new ATOM 0 HE ARG A 35 5.346 -0.041 -0.698 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.081 2.718 0.675 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.301 3.886 -0.396 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.353 1.469 -2.066 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.765 3.183 -1.940 1.00 0.00 H new ATOM 562 N ASN A 36 5.020 -4.093 2.850 1.00 0.00 N ATOM 563 CA ASN A 36 5.416 -5.442 2.465 1.00 0.00 C ATOM 564 C ASN A 36 4.210 -6.230 1.967 1.00 0.00 C ATOM 565 O ASN A 36 4.351 -7.209 1.234 1.00 0.00 O ATOM 566 CB ASN A 36 6.063 -6.166 3.648 1.00 0.00 C ATOM 567 CG ASN A 36 7.013 -7.260 3.206 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.892 -8.411 3.628 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.966 -6.908 2.352 1.00 0.00 N ATOM 0 H ASN A 36 4.344 -4.054 3.612 1.00 0.00 H new ATOM 0 HA ASN A 36 6.144 -5.369 1.657 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.604 -5.444 4.260 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.284 -6.597 4.277 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.635 -7.603 2.020 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.030 -5.943 2.028 1.00 0.00 H new ATOM 576 N GLN A 37 3.024 -5.790 2.371 1.00 0.00 N ATOM 577 CA GLN A 37 1.784 -6.435 1.976 1.00 0.00 C ATOM 578 C GLN A 37 1.122 -5.670 0.833 1.00 0.00 C ATOM 579 O GLN A 37 1.330 -4.466 0.680 1.00 0.00 O ATOM 580 CB GLN A 37 0.840 -6.508 3.174 1.00 0.00 C ATOM 581 CG GLN A 37 0.056 -7.805 3.258 1.00 0.00 C ATOM 582 CD GLN A 37 -0.433 -8.101 4.661 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.501 -7.210 5.509 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.779 -9.358 4.915 1.00 0.00 N ATOM 0 H GLN A 37 2.898 -4.980 2.978 1.00 0.00 H new ATOM 0 HA GLN A 37 2.007 -7.444 1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.419 -6.384 4.089 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.140 -5.674 3.125 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.798 -7.753 2.583 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.684 -8.627 2.915 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.707 -10.065 4.183 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.117 -9.617 5.842 1.00 0.00 H new ATOM 593 N LYS A 38 0.331 -6.371 0.029 1.00 0.00 N ATOM 594 CA LYS A 38 -0.353 -5.750 -1.100 1.00 0.00 C ATOM 595 C LYS A 38 -1.835 -5.552 -0.802 1.00 0.00 C ATOM 596 O LYS A 38 -2.372 -6.120 0.150 1.00 0.00 O ATOM 597 CB LYS A 38 -0.192 -6.598 -2.369 1.00 0.00 C ATOM 598 CG LYS A 38 0.914 -7.640 -2.291 1.00 0.00 C ATOM 599 CD LYS A 38 1.574 -7.855 -3.643 1.00 0.00 C ATOM 600 CE LYS A 38 1.009 -9.074 -4.356 1.00 0.00 C ATOM 601 NZ LYS A 38 0.588 -8.758 -5.749 1.00 0.00 N ATOM 0 H LYS A 38 0.147 -7.368 0.137 1.00 0.00 H new ATOM 0 HA LYS A 38 0.105 -4.775 -1.264 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.136 -7.102 -2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.008 -5.936 -3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.663 -7.323 -1.566 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.502 -8.583 -1.932 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.429 -6.971 -4.264 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.649 -7.978 -3.508 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.760 -9.864 -4.374 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.156 -9.458 -3.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.336 -9.638 -6.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.237 -8.125 -5.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.370 -8.290 -6.250 1.00 0.00 H new ATOM 615 N CYS A 39 -2.492 -4.749 -1.633 1.00 0.00 N ATOM 616 CA CYS A 39 -3.914 -4.478 -1.476 1.00 0.00 C ATOM 617 C CYS A 39 -4.715 -5.264 -2.507 1.00 0.00 C ATOM 618 O CYS A 39 -4.706 -4.942 -3.695 1.00 0.00 O ATOM 619 CB CYS A 39 -4.192 -2.980 -1.621 1.00 0.00 C ATOM 620 SG CYS A 39 -5.954 -2.531 -1.491 1.00 0.00 S ATOM 0 H CYS A 39 -2.059 -4.274 -2.425 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.220 -4.792 -0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.634 -2.442 -0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.813 -2.643 -2.586 1.00 0.00 H new ATOM 625 N CYS A 40 -5.395 -6.303 -2.044 1.00 0.00 N ATOM 626 CA CYS A 40 -6.190 -7.151 -2.917 1.00 0.00 C ATOM 627 C CYS A 40 -7.666 -6.775 -2.848 1.00 0.00 C ATOM 628 O CYS A 40 -8.095 -6.066 -1.937 1.00 0.00 O ATOM 629 CB CYS A 40 -6.010 -8.611 -2.513 1.00 0.00 C ATOM 630 SG CYS A 40 -4.697 -9.490 -3.422 1.00 0.00 S ATOM 0 H CYS A 40 -5.411 -6.579 -1.062 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.849 -7.008 -3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.788 -8.655 -1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.953 -9.136 -2.665 1.00 0.00 H new ATOM 635 N GLU A 41 -8.437 -7.260 -3.815 1.00 0.00 N ATOM 636 CA GLU A 41 -9.866 -6.979 -3.867 1.00 0.00 C ATOM 637 C GLU A 41 -10.585 -7.601 -2.674 1.00 0.00 C ATOM 638 O GLU A 41 -11.133 -6.893 -1.829 1.00 0.00 O ATOM 639 CB GLU A 41 -10.465 -7.512 -5.171 1.00 0.00 C ATOM 640 CG GLU A 41 -11.953 -7.240 -5.314 1.00 0.00 C ATOM 641 CD GLU A 41 -12.355 -6.938 -6.744 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.869 -5.930 -7.297 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.158 -7.710 -7.311 1.00 0.00 O ATOM 0 H GLU A 41 -8.096 -7.850 -4.574 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.000 -5.898 -3.828 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.939 -7.062 -6.013 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.294 -8.587 -5.227 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.513 -8.105 -4.958 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.228 -6.399 -4.678 1.00 0.00 H new ATOM 650 N TYR A 42 -10.580 -8.929 -2.613 1.00 0.00 N ATOM 651 CA TYR A 42 -11.232 -9.646 -1.524 1.00 0.00 C ATOM 652 C TYR A 42 -10.239 -10.545 -0.794 1.00 0.00 C ATOM 653 O TYR A 42 -9.817 -11.561 -1.385 1.00 0.00 O ATOM 654 CB TYR A 42 -12.398 -10.480 -2.063 1.00 0.00 C ATOM 655 CG TYR A 42 -13.735 -10.112 -1.458 1.00 0.00 C ATOM 656 CD1 TYR A 42 -14.225 -8.814 -1.544 1.00 0.00 C ATOM 657 CD2 TYR A 42 -14.507 -11.063 -0.803 1.00 0.00 C ATOM 658 CE1 TYR A 42 -15.445 -8.475 -0.994 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.729 -10.730 -0.249 1.00 0.00 C ATOM 660 CZ TYR A 42 -16.194 -9.436 -0.348 1.00 0.00 C ATOM 661 OH TYR A 42 -17.411 -9.101 0.202 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.890 -10.224 0.362 1.00 0.00 O ATOM 0 H TYR A 42 -10.132 -9.530 -3.305 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.617 -8.913 -0.815 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.452 -10.358 -3.145 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.199 -11.534 -1.871 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.642 -8.058 -2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.147 -12.078 -0.725 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.811 -7.462 -1.069 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -16.317 -11.480 0.259 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.811 -9.893 0.619 1.00 0.00 H new TER 672 TYR A 42