USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 284 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 19 HIS : no HD1:sc= 0.664 K(o=0.24,f=-3.8) USER MOD Set 1.2: A 40 ASN :FLIP amide:sc= -0.427 F(o=-2.2!,f=0.24) USER MOD Single : A 2 THR OG1 : rot -29:sc= 0.263 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0.112 K(o=0.11,f=-2.3!) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.407 F(o=-1.1,f=-0.41) USER MOD Single : A 13 HIS : no HE2:sc= 0.307 K(o=0.31,f=-2.7!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -4.61! C(o=-10!,f=-4.6!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 4.330 7.070 8.009 1.00 0.00 N ATOM 14 CA THR A 2 3.326 7.279 6.980 1.00 0.00 C ATOM 15 C THR A 2 3.936 7.274 5.579 1.00 0.00 C ATOM 16 O THR A 2 3.431 6.605 4.681 1.00 0.00 O ATOM 17 CB THR A 2 2.575 8.600 7.219 1.00 0.00 C ATOM 18 OG1 THR A 2 3.509 9.657 7.475 1.00 0.00 O ATOM 19 CG2 THR A 2 1.619 8.469 8.394 1.00 0.00 C ATOM 0 HA THR A 2 2.623 6.448 7.042 1.00 0.00 H new ATOM 0 HB THR A 2 2.000 8.834 6.323 1.00 0.00 H new ATOM 0 HG1 THR A 2 4.314 9.288 7.895 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.098 9.414 8.546 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.893 7.683 8.186 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.180 8.215 9.293 1.00 0.00 H new ATOM 27 N CYS A 3 5.020 8.020 5.395 1.00 0.00 N ATOM 28 CA CYS A 3 5.684 8.093 4.098 1.00 0.00 C ATOM 29 C CYS A 3 6.982 8.885 4.224 1.00 0.00 C ATOM 30 O CYS A 3 7.296 9.722 3.378 1.00 0.00 O ATOM 31 CB CYS A 3 4.751 8.749 3.066 1.00 0.00 C ATOM 32 SG CYS A 3 5.299 8.615 1.329 1.00 0.00 S ATOM 0 H CYS A 3 5.457 8.582 6.126 1.00 0.00 H new ATOM 0 HA CYS A 3 5.922 7.085 3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.763 8.298 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.643 9.804 3.316 1.00 0.00 H new ATOM 37 N ASP A 4 7.716 8.616 5.311 1.00 0.00 N ATOM 38 CA ASP A 4 8.990 9.283 5.628 1.00 0.00 C ATOM 39 C ASP A 4 8.754 10.725 6.070 1.00 0.00 C ATOM 40 O ASP A 4 9.278 11.175 7.092 1.00 0.00 O ATOM 41 CB ASP A 4 9.963 9.241 4.441 1.00 0.00 C ATOM 42 CG ASP A 4 11.366 9.656 4.833 1.00 0.00 C ATOM 43 OD1 ASP A 4 11.988 8.951 5.655 1.00 0.00 O ATOM 44 OD2 ASP A 4 11.853 10.689 4.326 1.00 0.00 O ATOM 0 H ASP A 4 7.441 7.921 6.005 1.00 0.00 H new ATOM 0 HA ASP A 4 9.446 8.735 6.453 1.00 0.00 H new ATOM 0 HB2 ASP A 4 9.987 8.232 4.029 1.00 0.00 H new ATOM 0 HB3 ASP A 4 9.599 9.899 3.652 1.00 0.00 H new ATOM 49 N LEU A 5 7.943 11.415 5.300 1.00 0.00 N ATOM 50 CA LEU A 5 7.571 12.795 5.556 1.00 0.00 C ATOM 51 C LEU A 5 6.401 13.167 4.653 1.00 0.00 C ATOM 52 O LEU A 5 6.594 13.652 3.536 1.00 0.00 O ATOM 53 CB LEU A 5 8.755 13.732 5.304 1.00 0.00 C ATOM 54 CG LEU A 5 8.493 15.208 5.609 1.00 0.00 C ATOM 55 CD1 LEU A 5 8.096 15.391 7.064 1.00 0.00 C ATOM 56 CD2 LEU A 5 9.720 16.043 5.282 1.00 0.00 C ATOM 0 H LEU A 5 7.513 11.028 4.460 1.00 0.00 H new ATOM 0 HA LEU A 5 7.278 12.900 6.601 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.598 13.397 5.908 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.054 13.641 4.260 1.00 0.00 H new ATOM 0 HG LEU A 5 7.667 15.548 4.984 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.914 16.447 7.261 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.189 14.822 7.268 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.900 15.035 7.708 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.517 17.091 5.505 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.563 15.701 5.882 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.961 15.937 4.224 1.00 0.00 H new ATOM 68 N ALA A 6 5.190 12.917 5.129 1.00 0.00 N ATOM 69 CA ALA A 6 3.989 13.204 4.360 1.00 0.00 C ATOM 70 C ALA A 6 2.760 13.225 5.258 1.00 0.00 C ATOM 71 O ALA A 6 2.103 12.203 5.450 1.00 0.00 O ATOM 72 CB ALA A 6 3.815 12.168 3.257 1.00 0.00 C ATOM 0 H ALA A 6 5.013 12.514 6.049 1.00 0.00 H new ATOM 0 HA ALA A 6 4.099 14.190 3.909 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.913 12.391 2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.679 12.194 2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.728 11.176 3.700 1.00 0.00 H new ATOM 78 N SER A 7 2.457 14.382 5.821 1.00 0.00 N ATOM 79 CA SER A 7 1.307 14.510 6.705 1.00 0.00 C ATOM 80 C SER A 7 0.038 14.874 5.934 1.00 0.00 C ATOM 81 O SER A 7 -0.993 14.219 6.084 1.00 0.00 O ATOM 82 CB SER A 7 1.588 15.552 7.788 1.00 0.00 C ATOM 83 OG SER A 7 2.725 15.191 8.560 1.00 0.00 O ATOM 0 H SER A 7 2.987 15.243 5.684 1.00 0.00 H new ATOM 0 HA SER A 7 1.140 13.541 7.175 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.752 16.526 7.327 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.719 15.649 8.438 1.00 0.00 H new ATOM 0 HG SER A 7 2.886 15.873 9.245 1.00 0.00 H new ATOM 89 N ILE A 8 0.108 15.922 5.118 1.00 0.00 N ATOM 90 CA ILE A 8 -1.051 16.373 4.346 1.00 0.00 C ATOM 91 C ILE A 8 -1.333 15.486 3.132 1.00 0.00 C ATOM 92 O ILE A 8 -2.218 15.789 2.331 1.00 0.00 O ATOM 93 CB ILE A 8 -0.878 17.831 3.872 1.00 0.00 C ATOM 94 CG1 ILE A 8 0.391 17.979 3.028 1.00 0.00 C ATOM 95 CG2 ILE A 8 -0.842 18.769 5.067 1.00 0.00 C ATOM 96 CD1 ILE A 8 0.614 19.379 2.496 1.00 0.00 C ATOM 0 H ILE A 8 0.952 16.475 4.973 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.902 16.306 5.024 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.731 18.097 3.247 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.252 17.688 3.630 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.340 17.286 2.188 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.720 19.795 4.720 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.774 18.683 5.625 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.006 18.502 5.714 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.532 19.403 1.909 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.228 19.667 1.866 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.698 20.076 3.330 1.00 0.00 H new ATOM 108 N PHE A 9 -0.589 14.399 3.001 1.00 0.00 N ATOM 109 CA PHE A 9 -0.765 13.477 1.884 1.00 0.00 C ATOM 110 C PHE A 9 -0.091 12.138 2.171 1.00 0.00 C ATOM 111 O PHE A 9 0.757 11.679 1.411 1.00 0.00 O ATOM 112 CB PHE A 9 -0.239 14.085 0.568 1.00 0.00 C ATOM 113 CG PHE A 9 1.018 14.911 0.703 1.00 0.00 C ATOM 114 CD1 PHE A 9 2.112 14.444 1.410 1.00 0.00 C ATOM 115 CD2 PHE A 9 1.096 16.161 0.113 1.00 0.00 C ATOM 116 CE1 PHE A 9 3.257 15.204 1.529 1.00 0.00 C ATOM 117 CE2 PHE A 9 2.240 16.928 0.228 1.00 0.00 C ATOM 118 CZ PHE A 9 3.322 16.448 0.938 1.00 0.00 C ATOM 0 H PHE A 9 0.146 14.131 3.656 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.834 13.301 1.765 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.050 13.276 -0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.021 14.709 0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.069 13.470 1.875 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.253 16.541 -0.444 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.102 14.825 2.085 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.287 17.902 -0.237 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.217 17.045 1.030 1.00 0.00 H new ATOM 128 N ASN A 10 -0.478 11.519 3.279 1.00 0.00 N ATOM 129 CA ASN A 10 0.084 10.228 3.685 1.00 0.00 C ATOM 130 C ASN A 10 -0.579 9.064 2.946 1.00 0.00 C ATOM 131 O ASN A 10 -0.305 7.899 3.243 1.00 0.00 O ATOM 132 CB ASN A 10 -0.072 10.022 5.197 1.00 0.00 C ATOM 133 CG ASN A 10 -1.521 9.873 5.625 1.00 0.00 C ATOM 134 OD1 ASN A 10 -2.329 10.784 5.445 1.00 0.00 O ATOM 135 ND2 ASN A 10 -1.858 8.725 6.195 1.00 0.00 N ATOM 0 H ASN A 10 -1.182 11.889 3.918 1.00 0.00 H new ATOM 0 HA ASN A 10 1.142 10.244 3.425 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.484 9.134 5.497 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.372 10.868 5.722 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.818 8.571 6.503 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.157 7.995 6.326 1.00 0.00 H new ATOM 142 N VAL A 11 -1.444 9.381 1.985 1.00 0.00 N ATOM 143 CA VAL A 11 -2.142 8.359 1.207 1.00 0.00 C ATOM 144 C VAL A 11 -1.148 7.475 0.476 1.00 0.00 C ATOM 145 O VAL A 11 -1.274 6.247 0.455 1.00 0.00 O ATOM 146 CB VAL A 11 -3.119 8.984 0.193 1.00 0.00 C ATOM 147 CG1 VAL A 11 -3.899 7.906 -0.548 1.00 0.00 C ATOM 148 CG2 VAL A 11 -4.065 9.943 0.897 1.00 0.00 C ATOM 0 H VAL A 11 -1.679 10.339 1.726 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.718 7.755 1.909 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.540 9.543 -0.542 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.582 8.374 -1.258 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.205 7.259 -1.084 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.469 7.313 0.167 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.750 10.378 0.169 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.634 9.403 1.654 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.490 10.737 1.374 1.00 0.00 H new ATOM 158 N ASN A 12 -0.145 8.113 -0.094 1.00 0.00 N ATOM 159 CA ASN A 12 0.906 7.405 -0.807 1.00 0.00 C ATOM 160 C ASN A 12 1.576 6.408 0.127 1.00 0.00 C ATOM 161 O ASN A 12 1.886 6.747 1.265 1.00 0.00 O ATOM 162 CB ASN A 12 1.935 8.375 -1.428 1.00 0.00 C ATOM 163 CG ASN A 12 2.455 9.467 -0.491 1.00 0.00 C ATOM 164 OD1 ASN A 12 2.230 9.334 0.804 1.00 0.00 O flip ATOM 165 ND2 ASN A 12 3.085 10.426 -0.941 1.00 0.00 N flip ATOM 0 H ASN A 12 -0.033 9.127 -0.078 1.00 0.00 H new ATOM 0 HA ASN A 12 0.453 6.862 -1.636 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.784 7.795 -1.789 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.482 8.851 -2.297 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.245 10.505 -1.945 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.446 11.141 -0.309 1.00 0.00 H new ATOM 172 N HIS A 13 1.724 5.179 -0.378 1.00 0.00 N ATOM 173 CA HIS A 13 2.301 4.018 0.330 1.00 0.00 C ATOM 174 C HIS A 13 1.188 3.030 0.663 1.00 0.00 C ATOM 175 O HIS A 13 1.432 1.841 0.808 1.00 0.00 O ATOM 176 CB HIS A 13 3.115 4.366 1.605 1.00 0.00 C ATOM 177 CG HIS A 13 2.364 4.234 2.909 1.00 0.00 C ATOM 178 ND1 HIS A 13 1.316 5.057 3.270 1.00 0.00 N ATOM 179 CD2 HIS A 13 2.510 3.354 3.929 1.00 0.00 C ATOM 180 CE1 HIS A 13 0.853 4.690 4.448 1.00 0.00 C ATOM 181 NE2 HIS A 13 1.559 3.659 4.871 1.00 0.00 N ATOM 0 H HIS A 13 1.435 4.950 -1.329 1.00 0.00 H new ATOM 0 HA HIS A 13 3.027 3.577 -0.353 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.992 3.720 1.643 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.477 5.390 1.516 1.00 0.00 H new ATOM 0 HD1 HIS A 13 0.955 5.830 2.711 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.239 2.560 3.990 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.034 5.155 4.977 1.00 0.00 H new ATOM 190 N ALA A 14 -0.034 3.536 0.788 1.00 0.00 N ATOM 191 CA ALA A 14 -1.178 2.692 1.109 1.00 0.00 C ATOM 192 C ALA A 14 -1.799 2.097 -0.151 1.00 0.00 C ATOM 193 O ALA A 14 -2.095 0.902 -0.203 1.00 0.00 O ATOM 194 CB ALA A 14 -2.217 3.485 1.889 1.00 0.00 C ATOM 0 H ALA A 14 -0.257 4.525 0.672 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.824 1.868 1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.066 2.842 2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.775 3.852 2.815 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.556 4.330 1.289 1.00 0.00 H new ATOM 200 N LEU A 15 -1.997 2.941 -1.161 1.00 0.00 N ATOM 201 CA LEU A 15 -2.590 2.510 -2.426 1.00 0.00 C ATOM 202 C LEU A 15 -1.708 1.460 -3.096 1.00 0.00 C ATOM 203 O LEU A 15 -2.179 0.392 -3.486 1.00 0.00 O ATOM 204 CB LEU A 15 -2.785 3.729 -3.348 1.00 0.00 C ATOM 205 CG LEU A 15 -3.670 3.518 -4.586 1.00 0.00 C ATOM 206 CD1 LEU A 15 -4.144 4.859 -5.121 1.00 0.00 C ATOM 207 CD2 LEU A 15 -2.922 2.768 -5.681 1.00 0.00 C ATOM 0 H LEU A 15 -1.755 3.931 -1.128 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.563 2.058 -2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.213 4.539 -2.757 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.803 4.063 -3.683 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.529 2.918 -4.285 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.771 4.700 -5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.720 5.374 -4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.282 5.466 -5.396 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.576 2.635 -6.543 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.042 3.339 -5.978 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.612 1.792 -5.307 1.00 0.00 H new ATOM 219 N CYS A 16 -0.427 1.772 -3.220 1.00 0.00 N ATOM 220 CA CYS A 16 0.536 0.867 -3.838 1.00 0.00 C ATOM 221 C CYS A 16 0.670 -0.422 -3.032 1.00 0.00 C ATOM 222 O CYS A 16 0.792 -1.510 -3.597 1.00 0.00 O ATOM 223 CB CYS A 16 1.894 1.559 -3.950 1.00 0.00 C ATOM 224 SG CYS A 16 2.396 2.400 -2.415 1.00 0.00 S ATOM 0 H CYS A 16 -0.026 2.653 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 16 0.177 0.608 -4.834 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.650 0.821 -4.217 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.859 2.286 -4.761 1.00 0.00 H new ATOM 229 N ALA A 17 0.643 -0.282 -1.706 1.00 0.00 N ATOM 230 CA ALA A 17 0.767 -1.416 -0.794 1.00 0.00 C ATOM 231 C ALA A 17 -0.251 -2.502 -1.083 1.00 0.00 C ATOM 232 O ALA A 17 0.053 -3.677 -0.926 1.00 0.00 O ATOM 233 CB ALA A 17 0.621 -0.963 0.647 1.00 0.00 C ATOM 0 H ALA A 17 0.535 0.617 -1.237 1.00 0.00 H new ATOM 0 HA ALA A 17 1.761 -1.834 -0.951 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.717 -1.823 1.310 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.399 -0.236 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.358 -0.504 0.787 1.00 0.00 H new ATOM 239 N ALA A 18 -1.451 -2.110 -1.492 1.00 0.00 N ATOM 240 CA ALA A 18 -2.514 -3.066 -1.787 1.00 0.00 C ATOM 241 C ALA A 18 -2.035 -4.160 -2.739 1.00 0.00 C ATOM 242 O ALA A 18 -2.305 -5.343 -2.525 1.00 0.00 O ATOM 243 CB ALA A 18 -3.719 -2.347 -2.369 1.00 0.00 C ATOM 0 H ALA A 18 -1.714 -1.134 -1.628 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.803 -3.545 -0.852 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.505 -3.071 -2.585 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.087 -1.614 -1.651 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.430 -1.839 -3.289 1.00 0.00 H new ATOM 249 N HIS A 19 -1.313 -3.760 -3.779 1.00 0.00 N ATOM 250 CA HIS A 19 -0.792 -4.705 -4.758 1.00 0.00 C ATOM 251 C HIS A 19 0.250 -5.624 -4.119 1.00 0.00 C ATOM 252 O HIS A 19 0.267 -6.829 -4.372 1.00 0.00 O ATOM 253 CB HIS A 19 -0.190 -3.950 -5.952 1.00 0.00 C ATOM 254 CG HIS A 19 0.147 -4.822 -7.126 1.00 0.00 C ATOM 255 ND1 HIS A 19 1.241 -5.662 -7.161 1.00 0.00 N ATOM 256 CD2 HIS A 19 -0.485 -4.989 -8.311 1.00 0.00 C ATOM 257 CE1 HIS A 19 1.265 -6.304 -8.314 1.00 0.00 C ATOM 258 NE2 HIS A 19 0.229 -5.915 -9.029 1.00 0.00 N ATOM 0 H HIS A 19 -1.075 -2.786 -3.966 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.614 -5.324 -5.117 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.894 -3.183 -6.274 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.714 -3.436 -5.624 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.385 -4.486 -8.632 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.008 -7.026 -8.620 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.004 -6.248 -9.964 1.00 0.00 H new ATOM 267 N CYS A 20 1.115 -5.054 -3.290 1.00 0.00 N ATOM 268 CA CYS A 20 2.152 -5.829 -2.618 1.00 0.00 C ATOM 269 C CYS A 20 1.534 -6.752 -1.563 1.00 0.00 C ATOM 270 O CYS A 20 1.894 -7.923 -1.468 1.00 0.00 O ATOM 271 CB CYS A 20 3.190 -4.897 -1.985 1.00 0.00 C ATOM 272 SG CYS A 20 3.078 -3.167 -2.528 1.00 0.00 S ATOM 0 H CYS A 20 1.120 -4.059 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 20 2.657 -6.450 -3.359 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.079 -4.933 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.187 -5.273 -2.216 1.00 0.00 H new ATOM 277 N ILE A 21 0.586 -6.217 -0.794 1.00 0.00 N ATOM 278 CA ILE A 21 -0.117 -6.975 0.241 1.00 0.00 C ATOM 279 C ILE A 21 -0.815 -8.185 -0.374 1.00 0.00 C ATOM 280 O ILE A 21 -0.799 -9.278 0.194 1.00 0.00 O ATOM 281 CB ILE A 21 -1.168 -6.095 0.970 1.00 0.00 C ATOM 282 CG1 ILE A 21 -0.485 -5.006 1.807 1.00 0.00 C ATOM 283 CG2 ILE A 21 -2.076 -6.941 1.853 1.00 0.00 C ATOM 284 CD1 ILE A 21 0.242 -5.533 3.025 1.00 0.00 C ATOM 0 H ILE A 21 0.284 -5.246 -0.871 1.00 0.00 H new ATOM 0 HA ILE A 21 0.624 -7.306 0.968 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.780 -5.615 0.207 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.224 -4.469 1.177 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.236 -4.284 2.128 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.802 -6.298 2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.601 -7.673 1.239 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.476 -7.458 2.602 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.698 -4.703 3.564 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.465 -6.045 3.678 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.018 -6.232 2.712 1.00 0.00 H new ATOM 296 N ALA A 22 -1.420 -7.979 -1.541 1.00 0.00 N ATOM 297 CA ALA A 22 -2.121 -9.045 -2.248 1.00 0.00 C ATOM 298 C ALA A 22 -1.170 -10.182 -2.600 1.00 0.00 C ATOM 299 O ALA A 22 -1.562 -11.346 -2.615 1.00 0.00 O ATOM 300 CB ALA A 22 -2.787 -8.505 -3.502 1.00 0.00 C ATOM 0 H ALA A 22 -1.438 -7.078 -2.018 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.892 -9.439 -1.586 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.305 -9.315 -4.016 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.504 -7.731 -3.229 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.030 -8.081 -4.162 1.00 0.00 H new ATOM 306 N ARG A 23 0.085 -9.836 -2.873 1.00 0.00 N ATOM 307 CA ARG A 23 1.099 -10.832 -3.214 1.00 0.00 C ATOM 308 C ARG A 23 1.720 -11.437 -1.952 1.00 0.00 C ATOM 309 O ARG A 23 2.817 -11.993 -1.999 1.00 0.00 O ATOM 310 CB ARG A 23 2.192 -10.204 -4.087 1.00 0.00 C ATOM 311 CG ARG A 23 1.679 -9.643 -5.403 1.00 0.00 C ATOM 312 CD ARG A 23 1.005 -10.717 -6.242 1.00 0.00 C ATOM 313 NE ARG A 23 0.439 -10.187 -7.485 1.00 0.00 N ATOM 314 CZ ARG A 23 -0.598 -9.349 -7.550 1.00 0.00 C ATOM 315 NH1 ARG A 23 -1.188 -8.917 -6.441 1.00 0.00 N ATOM 316 NH2 ARG A 23 -1.044 -8.949 -8.731 1.00 0.00 N ATOM 0 H ARG A 23 0.425 -8.874 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 23 0.612 -11.630 -3.774 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.677 -9.405 -3.527 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.954 -10.955 -4.295 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.972 -8.837 -5.205 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.508 -9.209 -5.963 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.730 -11.495 -6.480 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.214 -11.186 -5.658 1.00 0.00 H new ATOM 0 HE ARG A 23 0.868 -10.479 -8.363 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.849 -9.226 -5.530 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.980 -8.277 -6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.595 -9.281 -9.585 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.836 -8.309 -8.787 1.00 0.00 H new ATOM 330 N ARG A 24 0.998 -11.328 -0.836 1.00 0.00 N ATOM 331 CA ARG A 24 1.433 -11.858 0.459 1.00 0.00 C ATOM 332 C ARG A 24 2.686 -11.154 0.984 1.00 0.00 C ATOM 333 O ARG A 24 3.587 -11.792 1.535 1.00 0.00 O ATOM 334 CB ARG A 24 1.676 -13.370 0.388 1.00 0.00 C ATOM 335 CG ARG A 24 0.436 -14.176 0.044 1.00 0.00 C ATOM 336 CD ARG A 24 0.690 -15.664 0.202 1.00 0.00 C ATOM 337 NE ARG A 24 0.903 -16.034 1.600 1.00 0.00 N ATOM 338 CZ ARG A 24 1.371 -17.217 1.997 1.00 0.00 C ATOM 339 NH1 ARG A 24 1.723 -18.130 1.099 1.00 0.00 N ATOM 340 NH2 ARG A 24 1.505 -17.478 3.291 1.00 0.00 N ATOM 0 H ARG A 24 0.089 -10.867 -0.804 1.00 0.00 H new ATOM 0 HA ARG A 24 0.621 -11.662 1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.446 -13.570 -0.357 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.065 -13.711 1.347 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.388 -13.874 0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.133 -13.963 -0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.158 -16.222 -0.196 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.563 -15.948 -0.386 1.00 0.00 H new ATOM 0 HE ARG A 24 0.679 -15.343 2.317 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.635 -17.926 0.103 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.081 -19.035 1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.250 -16.773 3.983 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.863 -18.384 3.594 1.00 0.00 H new ATOM 354 N TYR A 25 2.732 -9.838 0.842 1.00 0.00 N ATOM 355 CA TYR A 25 3.868 -9.066 1.334 1.00 0.00 C ATOM 356 C TYR A 25 3.419 -8.047 2.374 1.00 0.00 C ATOM 357 O TYR A 25 2.298 -8.111 2.875 1.00 0.00 O ATOM 358 CB TYR A 25 4.600 -8.358 0.194 1.00 0.00 C ATOM 359 CG TYR A 25 5.446 -9.274 -0.660 1.00 0.00 C ATOM 360 CD1 TYR A 25 6.745 -9.593 -0.288 1.00 0.00 C ATOM 361 CD2 TYR A 25 4.949 -9.817 -1.835 1.00 0.00 C ATOM 362 CE1 TYR A 25 7.525 -10.427 -1.066 1.00 0.00 C ATOM 363 CE2 TYR A 25 5.723 -10.649 -2.620 1.00 0.00 C ATOM 364 CZ TYR A 25 7.010 -10.950 -2.232 1.00 0.00 C ATOM 365 OH TYR A 25 7.785 -11.774 -3.018 1.00 0.00 O ATOM 0 H TYR A 25 2.003 -9.283 0.394 1.00 0.00 H new ATOM 0 HA TYR A 25 4.560 -9.768 1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.867 -7.862 -0.441 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.237 -7.579 0.614 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.152 -9.183 0.624 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.940 -9.585 -2.142 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.533 -10.668 -0.762 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.321 -11.062 -3.534 1.00 0.00 H new ATOM 0 HH TYR A 25 7.270 -12.057 -3.803 1.00 0.00 H new ATOM 375 N ARG A 26 4.302 -7.108 2.691 1.00 0.00 N ATOM 376 CA ARG A 26 4.011 -6.071 3.674 1.00 0.00 C ATOM 377 C ARG A 26 3.733 -4.738 2.993 1.00 0.00 C ATOM 378 O ARG A 26 3.962 -3.669 3.559 1.00 0.00 O ATOM 379 CB ARG A 26 5.175 -5.924 4.649 1.00 0.00 C ATOM 380 CG ARG A 26 5.387 -7.137 5.538 1.00 0.00 C ATOM 381 CD ARG A 26 6.603 -6.960 6.430 1.00 0.00 C ATOM 382 NE ARG A 26 7.850 -6.942 5.666 1.00 0.00 N ATOM 383 CZ ARG A 26 9.043 -6.686 6.202 1.00 0.00 C ATOM 384 NH1 ARG A 26 9.140 -6.334 7.477 1.00 0.00 N ATOM 385 NH2 ARG A 26 10.138 -6.757 5.455 1.00 0.00 N ATOM 0 H ARG A 26 5.232 -7.043 2.278 1.00 0.00 H new ATOM 0 HA ARG A 26 3.119 -6.369 4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.088 -5.735 4.084 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.002 -5.050 5.277 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.502 -7.299 6.153 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.513 -8.026 4.920 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.508 -6.030 6.990 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.637 -7.769 7.160 1.00 0.00 H new ATOM 0 HE ARG A 26 7.804 -7.136 4.666 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.300 -6.259 8.051 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.055 -6.139 7.884 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.067 -7.008 4.469 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.050 -6.561 5.867 1.00 0.00 H new ATOM 399 N GLY A 27 3.221 -4.819 1.779 1.00 0.00 N ATOM 400 CA GLY A 27 2.888 -3.630 1.023 1.00 0.00 C ATOM 401 C GLY A 27 4.090 -2.833 0.578 1.00 0.00 C ATOM 402 O GLY A 27 5.106 -3.398 0.171 1.00 0.00 O ATOM 0 H GLY A 27 3.027 -5.697 1.297 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.310 -3.919 0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.246 -2.992 1.631 1.00 0.00 H new ATOM 406 N GLY A 28 3.961 -1.520 0.639 1.00 0.00 N ATOM 407 CA GLY A 28 5.030 -0.649 0.221 1.00 0.00 C ATOM 408 C GLY A 28 5.247 0.485 1.190 1.00 0.00 C ATOM 409 O GLY A 28 4.294 1.069 1.704 1.00 0.00 O ATOM 0 H GLY A 28 3.126 -1.040 0.974 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.950 -1.225 0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.803 -0.244 -0.765 1.00 0.00 H new ATOM 413 N TYR A 29 6.501 0.786 1.448 1.00 0.00 N ATOM 414 CA TYR A 29 6.862 1.850 2.364 1.00 0.00 C ATOM 415 C TYR A 29 7.655 2.909 1.619 1.00 0.00 C ATOM 416 O TYR A 29 8.426 2.585 0.718 1.00 0.00 O ATOM 417 CB TYR A 29 7.681 1.282 3.530 1.00 0.00 C ATOM 418 CG TYR A 29 8.992 0.652 3.106 1.00 0.00 C ATOM 419 CD1 TYR A 29 9.047 -0.672 2.683 1.00 0.00 C ATOM 420 CD2 TYR A 29 10.173 1.385 3.117 1.00 0.00 C ATOM 421 CE1 TYR A 29 10.241 -1.242 2.289 1.00 0.00 C ATOM 422 CE2 TYR A 29 11.369 0.818 2.721 1.00 0.00 C ATOM 423 CZ TYR A 29 11.395 -0.496 2.310 1.00 0.00 C ATOM 424 OH TYR A 29 12.582 -1.071 1.914 1.00 0.00 O ATOM 0 H TYR A 29 7.297 0.303 1.032 1.00 0.00 H new ATOM 0 HA TYR A 29 5.959 2.305 2.770 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.886 2.082 4.241 1.00 0.00 H new ATOM 0 HB3 TYR A 29 7.082 0.536 4.053 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.143 -1.262 2.663 1.00 0.00 H new ATOM 0 HD2 TYR A 29 10.155 2.415 3.441 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.268 -2.272 1.965 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.278 1.402 2.734 1.00 0.00 H new ATOM 0 HH TYR A 29 13.304 -0.413 1.985 1.00 0.00 H new ATOM 434 N CYS A 30 7.463 4.167 1.971 1.00 0.00 N ATOM 435 CA CYS A 30 8.180 5.239 1.305 1.00 0.00 C ATOM 436 C CYS A 30 9.611 5.316 1.800 1.00 0.00 C ATOM 437 O CYS A 30 9.850 5.546 2.985 1.00 0.00 O ATOM 438 CB CYS A 30 7.508 6.588 1.539 1.00 0.00 C ATOM 439 SG CYS A 30 5.747 6.650 1.097 1.00 0.00 S ATOM 0 H CYS A 30 6.824 4.470 2.706 1.00 0.00 H new ATOM 0 HA CYS A 30 8.169 5.015 0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.613 6.853 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 30 8.039 7.347 0.965 1.00 0.00 H new ATOM 444 N ASN A 31 10.559 5.150 0.894 1.00 0.00 N ATOM 445 CA ASN A 31 11.969 5.239 1.254 1.00 0.00 C ATOM 446 C ASN A 31 12.346 6.703 1.463 1.00 0.00 C ATOM 447 O ASN A 31 11.486 7.582 1.365 1.00 0.00 O ATOM 448 CB ASN A 31 12.863 4.595 0.179 1.00 0.00 C ATOM 449 CG ASN A 31 12.771 5.246 -1.200 1.00 0.00 C ATOM 450 OD1 ASN A 31 11.934 6.261 -1.353 1.00 0.00 O flip ATOM 451 ND2 ASN A 31 13.459 4.836 -2.127 1.00 0.00 N flip ATOM 0 H ASN A 31 10.383 4.954 -0.091 1.00 0.00 H new ATOM 0 HA ASN A 31 12.129 4.689 2.181 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.899 4.634 0.516 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.597 3.542 0.087 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.096 4.052 -1.982 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.395 5.278 -3.044 1.00 0.00 H new ATOM 458 N SER A 32 13.615 6.969 1.737 1.00 0.00 N ATOM 459 CA SER A 32 14.083 8.333 1.954 1.00 0.00 C ATOM 460 C SER A 32 13.766 9.228 0.748 1.00 0.00 C ATOM 461 O SER A 32 13.545 10.426 0.902 1.00 0.00 O ATOM 462 CB SER A 32 15.585 8.337 2.250 1.00 0.00 C ATOM 463 OG SER A 32 16.006 9.574 2.810 1.00 0.00 O ATOM 0 H SER A 32 14.342 6.257 1.815 1.00 0.00 H new ATOM 0 HA SER A 32 13.555 8.740 2.816 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.823 7.526 2.938 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.138 8.147 1.330 1.00 0.00 H new ATOM 0 HG SER A 32 16.969 9.542 2.988 1.00 0.00 H new ATOM 469 N LYS A 33 13.725 8.643 -0.452 1.00 0.00 N ATOM 470 CA LYS A 33 13.421 9.409 -1.664 1.00 0.00 C ATOM 471 C LYS A 33 11.922 9.723 -1.797 1.00 0.00 C ATOM 472 O LYS A 33 11.461 10.091 -2.877 1.00 0.00 O ATOM 473 CB LYS A 33 13.903 8.677 -2.920 1.00 0.00 C ATOM 474 CG LYS A 33 15.394 8.825 -3.183 1.00 0.00 C ATOM 475 CD LYS A 33 16.206 7.768 -2.458 1.00 0.00 C ATOM 476 CE LYS A 33 16.048 6.402 -3.107 1.00 0.00 C ATOM 477 NZ LYS A 33 16.890 5.371 -2.448 1.00 0.00 N ATOM 0 H LYS A 33 13.897 7.650 -0.610 1.00 0.00 H new ATOM 0 HA LYS A 33 13.958 10.353 -1.570 1.00 0.00 H new ATOM 0 HB2 LYS A 33 13.664 7.618 -2.826 1.00 0.00 H new ATOM 0 HB3 LYS A 33 13.352 9.053 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 33 15.582 8.755 -4.254 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.722 9.815 -2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 33 17.258 8.052 -2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 33 15.890 7.716 -1.416 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.002 6.098 -3.062 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.316 6.469 -4.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.752 4.455 -2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.891 5.647 -2.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 16.618 5.288 -1.448 1.00 0.00 H new ATOM 491 N ALA A 34 11.185 9.591 -0.692 1.00 0.00 N ATOM 492 CA ALA A 34 9.747 9.879 -0.644 1.00 0.00 C ATOM 493 C ALA A 34 8.968 9.176 -1.753 1.00 0.00 C ATOM 494 O ALA A 34 8.131 9.786 -2.421 1.00 0.00 O ATOM 495 CB ALA A 34 9.508 11.382 -0.701 1.00 0.00 C ATOM 0 H ALA A 34 11.570 9.280 0.200 1.00 0.00 H new ATOM 0 HA ALA A 34 9.375 9.487 0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.437 11.582 -0.665 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.995 11.860 0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.920 11.781 -1.628 1.00 0.00 H new ATOM 501 N VAL A 35 9.230 7.892 -1.936 1.00 0.00 N ATOM 502 CA VAL A 35 8.539 7.122 -2.955 1.00 0.00 C ATOM 503 C VAL A 35 8.189 5.738 -2.414 1.00 0.00 C ATOM 504 O VAL A 35 8.945 5.163 -1.624 1.00 0.00 O ATOM 505 CB VAL A 35 9.374 7.010 -4.255 1.00 0.00 C ATOM 506 CG1 VAL A 35 10.499 5.995 -4.126 1.00 0.00 C ATOM 507 CG2 VAL A 35 8.481 6.676 -5.434 1.00 0.00 C ATOM 0 H VAL A 35 9.914 7.363 -1.394 1.00 0.00 H new ATOM 0 HA VAL A 35 7.619 7.648 -3.209 1.00 0.00 H new ATOM 0 HB VAL A 35 9.836 7.981 -4.429 1.00 0.00 H new ATOM 0 HG11 VAL A 35 11.058 5.950 -5.061 1.00 0.00 H new ATOM 0 HG12 VAL A 35 11.167 6.293 -3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.080 5.013 -3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.085 6.601 -6.338 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.980 5.725 -5.253 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.735 7.461 -5.560 1.00 0.00 H new ATOM 517 N CYS A 36 7.027 5.235 -2.807 1.00 0.00 N ATOM 518 CA CYS A 36 6.544 3.940 -2.348 1.00 0.00 C ATOM 519 C CYS A 36 7.400 2.789 -2.870 1.00 0.00 C ATOM 520 O CYS A 36 7.708 2.714 -4.062 1.00 0.00 O ATOM 521 CB CYS A 36 5.094 3.732 -2.786 1.00 0.00 C ATOM 522 SG CYS A 36 4.400 2.116 -2.306 1.00 0.00 S ATOM 0 H CYS A 36 6.395 5.711 -3.450 1.00 0.00 H new ATOM 0 HA CYS A 36 6.609 3.941 -1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.478 4.522 -2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.034 3.834 -3.870 1.00 0.00 H new ATOM 527 N VAL A 37 7.761 1.887 -1.970 1.00 0.00 N ATOM 528 CA VAL A 37 8.556 0.723 -2.316 1.00 0.00 C ATOM 529 C VAL A 37 7.713 -0.542 -2.143 1.00 0.00 C ATOM 530 O VAL A 37 7.746 -1.186 -1.091 1.00 0.00 O ATOM 531 CB VAL A 37 9.837 0.625 -1.452 1.00 0.00 C ATOM 532 CG1 VAL A 37 10.677 -0.579 -1.851 1.00 0.00 C ATOM 533 CG2 VAL A 37 10.658 1.904 -1.563 1.00 0.00 C ATOM 0 H VAL A 37 7.511 1.943 -0.983 1.00 0.00 H new ATOM 0 HA VAL A 37 8.866 0.824 -3.356 1.00 0.00 H new ATOM 0 HB VAL A 37 9.531 0.496 -0.414 1.00 0.00 H new ATOM 0 HG11 VAL A 37 11.570 -0.622 -1.228 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.095 -1.490 -1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.969 -0.488 -2.897 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.554 1.816 -0.949 1.00 0.00 H new ATOM 0 HG22 VAL A 37 10.945 2.063 -2.602 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.063 2.749 -1.217 1.00 0.00 H new ATOM 543 N CYS A 38 6.945 -0.875 -3.173 1.00 0.00 N ATOM 544 CA CYS A 38 6.078 -2.051 -3.154 1.00 0.00 C ATOM 545 C CYS A 38 6.931 -3.309 -3.078 1.00 0.00 C ATOM 546 O CYS A 38 7.847 -3.504 -3.877 1.00 0.00 O ATOM 547 CB CYS A 38 5.219 -2.080 -4.416 1.00 0.00 C ATOM 548 SG CYS A 38 3.801 -3.227 -4.411 1.00 0.00 S ATOM 0 H CYS A 38 6.904 -0.342 -4.042 1.00 0.00 H new ATOM 0 HA CYS A 38 5.425 -2.006 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.842 -1.073 -4.595 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.861 -2.335 -5.259 1.00 0.00 H new ATOM 553 N ARG A 39 6.635 -4.140 -2.100 1.00 0.00 N ATOM 554 CA ARG A 39 7.375 -5.378 -1.878 1.00 0.00 C ATOM 555 C ARG A 39 6.876 -6.518 -2.750 1.00 0.00 C ATOM 556 O ARG A 39 7.382 -7.634 -2.663 1.00 0.00 O ATOM 557 CB ARG A 39 7.261 -5.801 -0.426 1.00 0.00 C ATOM 558 CG ARG A 39 8.443 -5.374 0.426 1.00 0.00 C ATOM 559 CD ARG A 39 8.477 -3.872 0.607 1.00 0.00 C ATOM 560 NE ARG A 39 7.508 -3.425 1.606 1.00 0.00 N ATOM 561 CZ ARG A 39 7.681 -3.553 2.925 1.00 0.00 C ATOM 562 NH1 ARG A 39 8.800 -4.083 3.407 1.00 0.00 N ATOM 563 NH2 ARG A 39 6.746 -3.139 3.766 1.00 0.00 N ATOM 0 H ARG A 39 5.878 -3.982 -1.435 1.00 0.00 H new ATOM 0 HA ARG A 39 8.412 -5.172 -2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.349 -5.380 -0.004 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.163 -6.886 -0.379 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.385 -5.859 1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.370 -5.707 -0.041 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.478 -3.565 0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.268 -3.386 -0.346 1.00 0.00 H new ATOM 0 HE ARG A 39 6.647 -2.989 1.276 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.533 -4.395 2.769 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.926 -4.178 4.415 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.888 -2.720 3.408 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.884 -3.239 4.772 1.00 0.00 H new ATOM 577 N ASN A 40 5.871 -6.231 -3.553 1.00 0.00 N ATOM 578 CA ASN A 40 5.257 -7.228 -4.434 1.00 0.00 C ATOM 579 C ASN A 40 6.292 -7.999 -5.256 1.00 0.00 C ATOM 580 O ASN A 40 5.971 -9.111 -5.717 1.00 0.00 O ATOM 581 CB ASN A 40 4.220 -6.585 -5.370 1.00 0.00 C ATOM 582 CG ASN A 40 4.785 -5.585 -6.381 1.00 0.00 C ATOM 583 OD1 ASN A 40 6.085 -5.338 -6.365 1.00 0.00 O flip ATOM 584 ND2 ASN A 40 4.033 -5.031 -7.180 1.00 0.00 N flip ATOM 585 OXT ASN A 40 7.418 -7.489 -5.444 1.00 0.00 O ATOM 0 H ASN A 40 5.451 -5.304 -3.620 1.00 0.00 H new ATOM 0 HA ASN A 40 4.752 -7.941 -3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.706 -7.377 -5.915 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.471 -6.078 -4.762 1.00 0.00 H new ATOM 0 HD21 ASN A 40 3.035 -5.240 -7.170 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.407 -4.362 -7.853 1.00 0.00 H new