USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 14 TYR OH : rot 150:sc= 0.882 USER MOD Set 1.2: A 16 SER OG : rot 75:sc= 1.02 USER MOD Single : A 1 ASP N :NH3+ 173:sc= 1.05 (180deg=0.809) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 147:sc= 0.601 USER MOD Single : A 13 ASN : amide:sc= -0.301 K(o=-0.3,f=-3.6) USER MOD Single : A 15 THR OG1 : rot 112:sc= 1.26 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.13 F(o=-3.5!,f=-1.1) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0695 USER MOD Single : A 28 LYS NZ :NH3+ -122:sc= 2.13 (180deg=0.466) USER MOD Single : A 31 HIS : no HE2:sc= 0.442 K(o=0.44,f=-4.5!) USER MOD Single : A 39 ASN : amide:sc= -1.56 K(o=-1.6,f=-5.1!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.910 -0.075 -0.215 1.00 0.00 N ATOM 2 CA ASP A 1 2.074 0.115 -1.119 1.00 0.00 C ATOM 3 C ASP A 1 2.559 -1.299 -1.496 1.00 0.00 C ATOM 4 O ASP A 1 2.416 -2.228 -0.717 1.00 0.00 O ATOM 5 CB ASP A 1 3.222 0.873 -0.400 1.00 0.00 C ATOM 6 CG ASP A 1 2.731 2.085 0.430 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.533 2.169 0.663 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.607 2.848 0.783 1.00 0.00 O ATOM 0 H1 ASP A 1 0.613 0.846 0.167 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.123 -0.499 -0.747 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.178 -0.705 0.568 1.00 0.00 H new ATOM 0 HA ASP A 1 1.788 0.702 -1.992 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.749 0.181 0.257 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.941 1.218 -1.143 1.00 0.00 H new ATOM 15 N LYS A 2 3.105 -1.399 -2.681 1.00 0.00 N ATOM 16 CA LYS A 2 3.625 -2.683 -3.203 1.00 0.00 C ATOM 17 C LYS A 2 5.079 -2.476 -3.618 1.00 0.00 C ATOM 18 O LYS A 2 5.357 -2.031 -4.715 1.00 0.00 O ATOM 19 CB LYS A 2 2.739 -3.105 -4.400 1.00 0.00 C ATOM 20 CG LYS A 2 1.940 -4.416 -4.090 1.00 0.00 C ATOM 21 CD LYS A 2 1.119 -4.238 -2.786 1.00 0.00 C ATOM 22 CE LYS A 2 0.197 -5.420 -2.523 1.00 0.00 C ATOM 23 NZ LYS A 2 -0.487 -5.186 -1.210 1.00 0.00 N ATOM 0 H LYS A 2 3.211 -0.613 -3.323 1.00 0.00 H new ATOM 0 HA LYS A 2 3.594 -3.474 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.043 -2.301 -4.639 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.364 -3.258 -5.280 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.274 -4.651 -4.920 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.628 -5.255 -3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.800 -4.116 -1.944 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.527 -3.325 -2.853 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.536 -5.518 -3.323 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.766 -6.349 -2.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.125 -5.981 -1.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.225 -5.110 -0.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.036 -4.304 -1.257 1.00 0.00 H new ATOM 37 N LEU A 3 5.962 -2.792 -2.706 1.00 0.00 N ATOM 38 CA LEU A 3 7.406 -2.628 -3.011 1.00 0.00 C ATOM 39 C LEU A 3 7.759 -3.452 -4.255 1.00 0.00 C ATOM 40 O LEU A 3 7.001 -4.310 -4.672 1.00 0.00 O ATOM 41 CB LEU A 3 8.230 -3.084 -1.759 1.00 0.00 C ATOM 42 CG LEU A 3 9.741 -2.661 -1.922 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.270 -2.174 -0.595 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.606 -3.829 -2.331 1.00 0.00 C ATOM 0 H LEU A 3 5.746 -3.152 -1.776 1.00 0.00 H new ATOM 0 HA LEU A 3 7.646 -1.587 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.814 -2.636 -0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.158 -4.165 -1.640 1.00 0.00 H new ATOM 0 HG LEU A 3 9.778 -1.887 -2.688 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.314 -1.881 -0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.685 -1.316 -0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.193 -2.973 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.640 -3.498 -2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.548 -4.608 -1.571 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.256 -4.225 -3.284 1.00 0.00 H new ATOM 56 N ILE A 4 8.889 -3.134 -4.811 1.00 0.00 N ATOM 57 CA ILE A 4 9.369 -3.861 -6.010 1.00 0.00 C ATOM 58 C ILE A 4 10.847 -4.197 -5.841 1.00 0.00 C ATOM 59 O ILE A 4 11.257 -5.295 -6.169 1.00 0.00 O ATOM 60 CB ILE A 4 9.138 -3.015 -7.283 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.478 -1.521 -7.089 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.698 -3.207 -7.697 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.495 -0.891 -8.460 1.00 0.00 C ATOM 0 H ILE A 4 9.507 -2.393 -4.481 1.00 0.00 H new ATOM 0 HA ILE A 4 8.807 -4.788 -6.119 1.00 0.00 H new ATOM 0 HB ILE A 4 9.815 -3.355 -8.066 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.738 -1.037 -6.451 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.445 -1.406 -6.600 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.497 -2.623 -8.595 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.516 -4.262 -7.902 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.041 -2.875 -6.893 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.732 0.169 -8.370 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.249 -1.381 -9.076 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.516 -1.006 -8.925 1.00 0.00 H new ATOM 75 N GLY A 5 11.595 -3.255 -5.318 1.00 0.00 N ATOM 76 CA GLY A 5 13.044 -3.492 -5.115 1.00 0.00 C ATOM 77 C GLY A 5 13.724 -2.221 -4.611 1.00 0.00 C ATOM 78 O GLY A 5 13.132 -1.412 -3.911 1.00 0.00 O ATOM 0 H GLY A 5 11.259 -2.337 -5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.190 -4.300 -4.398 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.502 -3.811 -6.051 1.00 0.00 H new ATOM 82 N SER A 6 14.962 -2.092 -5.001 1.00 0.00 N ATOM 83 CA SER A 6 15.777 -0.940 -4.609 1.00 0.00 C ATOM 84 C SER A 6 15.656 0.164 -5.667 1.00 0.00 C ATOM 85 O SER A 6 14.975 0.016 -6.661 1.00 0.00 O ATOM 86 CB SER A 6 17.197 -1.460 -4.490 1.00 0.00 C ATOM 87 OG SER A 6 17.112 -2.830 -4.103 1.00 0.00 O ATOM 0 H SER A 6 15.445 -2.767 -5.594 1.00 0.00 H new ATOM 0 HA SER A 6 15.454 -0.500 -3.665 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.724 -1.360 -5.439 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.757 -0.885 -3.752 1.00 0.00 H new ATOM 0 HG SER A 6 17.854 -3.329 -4.503 1.00 0.00 H new ATOM 93 N CYS A 7 16.320 1.258 -5.409 1.00 0.00 N ATOM 94 CA CYS A 7 16.313 2.429 -6.341 1.00 0.00 C ATOM 95 C CYS A 7 17.741 2.985 -6.405 1.00 0.00 C ATOM 96 O CYS A 7 17.957 4.157 -6.160 1.00 0.00 O ATOM 97 CB CYS A 7 15.315 3.518 -5.793 1.00 0.00 C ATOM 98 SG CYS A 7 15.348 5.141 -6.602 1.00 0.00 S ATOM 0 H CYS A 7 16.883 1.395 -4.569 1.00 0.00 H new ATOM 0 HA CYS A 7 15.988 2.137 -7.340 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.303 3.121 -5.871 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.520 3.663 -4.732 1.00 0.00 H new ATOM 103 N VAL A 8 18.673 2.124 -6.721 1.00 0.00 N ATOM 104 CA VAL A 8 20.104 2.529 -6.813 1.00 0.00 C ATOM 105 C VAL A 8 20.741 1.870 -8.032 1.00 0.00 C ATOM 106 O VAL A 8 20.741 0.654 -8.128 1.00 0.00 O ATOM 107 CB VAL A 8 20.859 2.065 -5.532 1.00 0.00 C ATOM 108 CG1 VAL A 8 22.277 2.585 -5.486 1.00 0.00 C ATOM 109 CG2 VAL A 8 20.124 2.474 -4.282 1.00 0.00 C ATOM 0 H VAL A 8 18.497 1.140 -6.923 1.00 0.00 H new ATOM 0 HA VAL A 8 20.167 3.613 -6.905 1.00 0.00 H new ATOM 0 HB VAL A 8 20.900 0.977 -5.577 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.763 2.236 -4.575 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.827 2.220 -6.354 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.265 3.675 -5.496 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.678 2.135 -3.407 1.00 0.00 H new ATOM 0 HG22 VAL A 8 20.030 3.560 -4.254 1.00 0.00 H new ATOM 0 HG23 VAL A 8 19.131 2.024 -4.280 1.00 0.00 H new ATOM 119 N TRP A 9 21.276 2.678 -8.907 1.00 0.00 N ATOM 120 CA TRP A 9 21.927 2.149 -10.134 1.00 0.00 C ATOM 121 C TRP A 9 23.306 1.621 -9.711 1.00 0.00 C ATOM 122 O TRP A 9 24.333 2.156 -10.078 1.00 0.00 O ATOM 123 CB TRP A 9 22.034 3.307 -11.156 1.00 0.00 C ATOM 124 CG TRP A 9 22.871 2.987 -12.418 1.00 0.00 C ATOM 125 CD1 TRP A 9 23.504 3.979 -13.110 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.121 1.789 -13.026 1.00 0.00 C ATOM 127 NE1 TRP A 9 24.101 3.339 -14.091 1.00 0.00 N ATOM 128 CE2 TRP A 9 23.936 2.030 -14.134 1.00 0.00 C ATOM 129 CE3 TRP A 9 22.742 0.465 -12.769 1.00 0.00 C ATOM 130 CZ2 TRP A 9 24.366 0.996 -14.961 1.00 0.00 C ATOM 131 CZ3 TRP A 9 23.168 -0.576 -13.593 1.00 0.00 C ATOM 132 CH2 TRP A 9 23.980 -0.312 -14.691 1.00 0.00 C ATOM 0 H TRP A 9 21.288 3.694 -8.820 1.00 0.00 H new ATOM 0 HA TRP A 9 21.365 1.341 -10.602 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.029 3.592 -11.467 1.00 0.00 H new ATOM 0 HB3 TRP A 9 22.471 4.173 -10.658 1.00 0.00 H new ATOM 0 HD1 TRP A 9 23.512 5.039 -12.901 1.00 0.00 H new ATOM 0 HE1 TRP A 9 24.664 3.830 -14.785 1.00 0.00 H new ATOM 0 HE3 TRP A 9 22.111 0.247 -11.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 24.998 1.209 -15.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 22.867 -1.591 -13.378 1.00 0.00 H new ATOM 0 HH2 TRP A 9 24.309 -1.118 -15.330 1.00 0.00 H new ATOM 143 N GLY A 10 23.266 0.567 -8.937 1.00 0.00 N ATOM 144 CA GLY A 10 24.512 -0.073 -8.435 1.00 0.00 C ATOM 145 C GLY A 10 24.261 -0.793 -7.116 1.00 0.00 C ATOM 146 O GLY A 10 24.919 -0.530 -6.126 1.00 0.00 O ATOM 0 H GLY A 10 22.404 0.117 -8.628 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.885 -0.781 -9.175 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.285 0.684 -8.299 1.00 0.00 H new ATOM 150 N ALA A 11 23.305 -1.690 -7.152 1.00 0.00 N ATOM 151 CA ALA A 11 22.940 -2.478 -5.944 1.00 0.00 C ATOM 152 C ALA A 11 22.132 -3.703 -6.374 1.00 0.00 C ATOM 153 O ALA A 11 21.838 -3.884 -7.542 1.00 0.00 O ATOM 154 CB ALA A 11 22.102 -1.618 -5.028 1.00 0.00 C ATOM 0 H ALA A 11 22.756 -1.909 -7.984 1.00 0.00 H new ATOM 0 HA ALA A 11 23.841 -2.798 -5.421 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.831 -2.189 -4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.673 -0.738 -4.733 1.00 0.00 H new ATOM 0 HB3 ALA A 11 21.197 -1.306 -5.549 1.00 0.00 H new ATOM 160 N VAL A 12 21.781 -4.492 -5.392 1.00 0.00 N ATOM 161 CA VAL A 12 20.994 -5.727 -5.650 1.00 0.00 C ATOM 162 C VAL A 12 19.521 -5.312 -5.780 1.00 0.00 C ATOM 163 O VAL A 12 19.156 -4.181 -5.495 1.00 0.00 O ATOM 164 CB VAL A 12 21.203 -6.732 -4.459 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.932 -8.157 -4.883 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.603 -6.653 -3.898 1.00 0.00 C ATOM 0 H VAL A 12 22.011 -4.328 -4.412 1.00 0.00 H new ATOM 0 HA VAL A 12 21.315 -6.226 -6.565 1.00 0.00 H new ATOM 0 HB VAL A 12 20.491 -6.441 -3.687 1.00 0.00 H new ATOM 0 HG11 VAL A 12 21.086 -8.824 -4.035 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.903 -8.244 -5.231 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.612 -8.432 -5.690 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.707 -7.363 -3.077 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.323 -6.895 -4.680 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.792 -5.644 -3.531 1.00 0.00 H new ATOM 176 N ASN A 13 18.721 -6.257 -6.204 1.00 0.00 N ATOM 177 CA ASN A 13 17.265 -6.028 -6.400 1.00 0.00 C ATOM 178 C ASN A 13 17.078 -4.675 -7.112 1.00 0.00 C ATOM 179 O ASN A 13 16.075 -4.012 -6.935 1.00 0.00 O ATOM 180 CB ASN A 13 16.571 -6.037 -5.017 1.00 0.00 C ATOM 181 CG ASN A 13 16.912 -7.306 -4.212 1.00 0.00 C ATOM 182 OD1 ASN A 13 18.037 -7.528 -3.817 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.987 -8.180 -3.939 1.00 0.00 N ATOM 0 H ASN A 13 19.030 -7.203 -6.428 1.00 0.00 H new ATOM 0 HA ASN A 13 16.819 -6.811 -7.014 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.875 -5.156 -4.452 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.491 -5.972 -5.152 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.219 -9.020 -3.408 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.030 -8.025 -4.256 1.00 0.00 H new ATOM 190 N TYR A 14 18.078 -4.329 -7.889 1.00 0.00 N ATOM 191 CA TYR A 14 18.055 -3.054 -8.645 1.00 0.00 C ATOM 192 C TYR A 14 16.815 -3.004 -9.539 1.00 0.00 C ATOM 193 O TYR A 14 16.497 -3.973 -10.203 1.00 0.00 O ATOM 194 CB TYR A 14 19.366 -2.972 -9.473 1.00 0.00 C ATOM 195 CG TYR A 14 19.342 -1.803 -10.476 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.042 -0.517 -10.073 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.626 -2.032 -11.809 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.027 0.517 -10.982 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.610 -0.995 -12.718 1.00 0.00 C ATOM 200 CZ TYR A 14 19.311 0.285 -12.305 1.00 0.00 C ATOM 201 OH TYR A 14 19.296 1.332 -13.197 1.00 0.00 O ATOM 0 H TYR A 14 18.918 -4.891 -8.027 1.00 0.00 H new ATOM 0 HA TYR A 14 18.001 -2.198 -7.973 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.214 -2.854 -8.799 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.514 -3.908 -10.011 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.817 -0.320 -9.035 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.863 -3.032 -12.142 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.790 1.518 -10.652 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.833 -1.187 -13.757 1.00 0.00 H new ATOM 0 HH TYR A 14 19.936 1.157 -13.918 1.00 0.00 H new ATOM 211 N THR A 15 16.176 -1.865 -9.516 1.00 0.00 N ATOM 212 CA THR A 15 14.957 -1.667 -10.328 1.00 0.00 C ATOM 213 C THR A 15 15.336 -1.065 -11.678 1.00 0.00 C ATOM 214 O THR A 15 15.359 -1.770 -12.665 1.00 0.00 O ATOM 215 CB THR A 15 14.029 -0.737 -9.518 1.00 0.00 C ATOM 216 OG1 THR A 15 13.600 -1.484 -8.398 1.00 0.00 O ATOM 217 CG2 THR A 15 12.754 -0.330 -10.208 1.00 0.00 C ATOM 0 H THR A 15 16.456 -1.057 -8.960 1.00 0.00 H new ATOM 0 HA THR A 15 14.444 -2.606 -10.534 1.00 0.00 H new ATOM 0 HB THR A 15 14.605 0.166 -9.318 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.995 -1.109 -7.584 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.177 0.322 -9.552 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.993 0.202 -11.129 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.168 -1.218 -10.443 1.00 0.00 H new ATOM 225 N SER A 16 15.619 0.214 -11.693 1.00 0.00 N ATOM 226 CA SER A 16 15.999 0.918 -12.954 1.00 0.00 C ATOM 227 C SER A 16 14.733 1.480 -13.586 1.00 0.00 C ATOM 228 O SER A 16 14.733 2.564 -14.137 1.00 0.00 O ATOM 229 CB SER A 16 16.634 -0.020 -14.036 1.00 0.00 C ATOM 230 OG SER A 16 17.263 0.855 -14.966 1.00 0.00 O ATOM 0 H SER A 16 15.602 0.811 -10.866 1.00 0.00 H new ATOM 0 HA SER A 16 16.732 1.674 -12.672 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.355 -0.704 -13.589 1.00 0.00 H new ATOM 0 HB3 SER A 16 15.874 -0.631 -14.522 1.00 0.00 H new ATOM 0 HG SER A 16 18.088 1.211 -14.574 1.00 0.00 H new ATOM 236 N ASP A 17 13.694 0.696 -13.519 1.00 0.00 N ATOM 237 CA ASP A 17 12.383 1.082 -14.083 1.00 0.00 C ATOM 238 C ASP A 17 11.260 0.749 -13.110 1.00 0.00 C ATOM 239 O ASP A 17 10.577 -0.239 -13.262 1.00 0.00 O ATOM 240 CB ASP A 17 12.255 0.342 -15.450 1.00 0.00 C ATOM 241 CG ASP A 17 12.502 -1.175 -15.344 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.638 -1.492 -15.052 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.580 -1.943 -15.559 1.00 0.00 O ATOM 0 H ASP A 17 13.706 -0.225 -13.081 1.00 0.00 H new ATOM 0 HA ASP A 17 12.307 2.157 -14.245 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.259 0.514 -15.857 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.966 0.771 -16.156 1.00 0.00 H new ATOM 248 N CYS A 18 11.113 1.589 -12.119 1.00 0.00 N ATOM 249 CA CYS A 18 10.052 1.401 -11.083 1.00 0.00 C ATOM 250 C CYS A 18 8.737 1.129 -11.842 1.00 0.00 C ATOM 251 O CYS A 18 8.102 0.108 -11.656 1.00 0.00 O ATOM 252 CB CYS A 18 10.088 2.707 -10.225 1.00 0.00 C ATOM 253 SG CYS A 18 9.630 2.699 -8.469 1.00 0.00 S ATOM 0 H CYS A 18 11.696 2.415 -11.981 1.00 0.00 H new ATOM 0 HA CYS A 18 10.180 0.560 -10.401 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.103 3.099 -10.286 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.438 3.429 -10.719 1.00 0.00 H new ATOM 258 N ASN A 19 8.381 2.061 -12.689 1.00 0.00 N ATOM 259 CA ASN A 19 7.145 1.940 -13.513 1.00 0.00 C ATOM 260 C ASN A 19 7.185 0.627 -14.282 1.00 0.00 C ATOM 261 O ASN A 19 6.174 0.015 -14.528 1.00 0.00 O ATOM 262 CB ASN A 19 7.048 3.078 -14.560 1.00 0.00 C ATOM 263 CG ASN A 19 6.815 4.456 -13.932 1.00 0.00 C ATOM 264 OD1 ASN A 19 6.805 4.542 -12.646 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 6.644 5.456 -14.596 1.00 0.00 N flip ATOM 0 H ASN A 19 8.909 2.919 -12.846 1.00 0.00 H new ATOM 0 HA ASN A 19 6.291 1.991 -12.837 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.967 3.103 -15.146 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.235 2.859 -15.252 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.650 5.399 -15.614 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.494 6.354 -14.136 1.00 0.00 H new ATOM 272 N GLY A 20 8.372 0.234 -14.649 1.00 0.00 N ATOM 273 CA GLY A 20 8.560 -1.026 -15.418 1.00 0.00 C ATOM 274 C GLY A 20 8.258 -2.236 -14.550 1.00 0.00 C ATOM 275 O GLY A 20 7.293 -2.932 -14.787 1.00 0.00 O ATOM 0 H GLY A 20 9.233 0.741 -14.445 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.907 -1.026 -16.290 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.584 -1.083 -15.787 1.00 0.00 H new ATOM 279 N GLU A 21 9.071 -2.456 -13.562 1.00 0.00 N ATOM 280 CA GLU A 21 8.905 -3.592 -12.618 1.00 0.00 C ATOM 281 C GLU A 21 7.453 -3.643 -12.145 1.00 0.00 C ATOM 282 O GLU A 21 6.877 -4.697 -11.993 1.00 0.00 O ATOM 283 CB GLU A 21 9.879 -3.348 -11.432 1.00 0.00 C ATOM 284 CG GLU A 21 10.010 -4.592 -10.508 1.00 0.00 C ATOM 285 CD GLU A 21 11.268 -4.595 -9.586 1.00 0.00 C ATOM 286 OE1 GLU A 21 11.870 -3.565 -9.299 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.539 -5.726 -9.209 1.00 0.00 O ATOM 0 H GLU A 21 9.880 -1.868 -13.361 1.00 0.00 H new ATOM 0 HA GLU A 21 9.133 -4.548 -13.089 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.862 -3.083 -11.821 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.528 -2.499 -10.846 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.119 -4.658 -9.883 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.031 -5.487 -11.129 1.00 0.00 H new ATOM 294 N CYS A 22 6.898 -2.483 -11.935 1.00 0.00 N ATOM 295 CA CYS A 22 5.504 -2.385 -11.465 1.00 0.00 C ATOM 296 C CYS A 22 4.575 -2.706 -12.625 1.00 0.00 C ATOM 297 O CYS A 22 3.590 -3.392 -12.429 1.00 0.00 O ATOM 298 CB CYS A 22 5.283 -0.962 -10.901 1.00 0.00 C ATOM 299 SG CYS A 22 5.980 -0.542 -9.276 1.00 0.00 S ATOM 0 H CYS A 22 7.366 -1.588 -12.074 1.00 0.00 H new ATOM 0 HA CYS A 22 5.291 -3.098 -10.669 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.686 -0.254 -11.625 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.208 -0.790 -10.853 1.00 0.00 H new ATOM 304 N LEU A 23 4.884 -2.214 -13.799 1.00 0.00 N ATOM 305 CA LEU A 23 4.043 -2.484 -14.983 1.00 0.00 C ATOM 306 C LEU A 23 4.096 -3.991 -15.254 1.00 0.00 C ATOM 307 O LEU A 23 3.148 -4.559 -15.759 1.00 0.00 O ATOM 308 CB LEU A 23 4.600 -1.669 -16.159 1.00 0.00 C ATOM 309 CG LEU A 23 4.003 -0.212 -16.175 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.828 0.659 -17.094 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.585 -0.230 -16.691 1.00 0.00 C ATOM 0 H LEU A 23 5.699 -1.628 -13.980 1.00 0.00 H new ATOM 0 HA LEU A 23 3.003 -2.194 -14.831 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.687 -1.619 -16.088 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.365 -2.172 -17.097 1.00 0.00 H new ATOM 0 HG LEU A 23 4.019 0.179 -15.158 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.416 1.668 -17.106 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.857 0.692 -16.737 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.807 0.246 -18.103 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.187 0.785 -16.696 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.572 -0.630 -17.705 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.971 -0.858 -16.045 1.00 0.00 H new ATOM 323 N LEU A 24 5.212 -4.584 -14.900 1.00 0.00 N ATOM 324 CA LEU A 24 5.414 -6.043 -15.093 1.00 0.00 C ATOM 325 C LEU A 24 4.401 -6.793 -14.215 1.00 0.00 C ATOM 326 O LEU A 24 3.957 -7.874 -14.544 1.00 0.00 O ATOM 327 CB LEU A 24 6.866 -6.321 -14.697 1.00 0.00 C ATOM 328 CG LEU A 24 7.713 -6.705 -15.927 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.170 -6.710 -15.535 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.335 -8.084 -16.415 1.00 0.00 C ATOM 0 H LEU A 24 6.004 -4.101 -14.477 1.00 0.00 H new ATOM 0 HA LEU A 24 5.250 -6.376 -16.118 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.291 -5.438 -14.220 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.898 -7.127 -13.963 1.00 0.00 H new ATOM 0 HG LEU A 24 7.533 -5.982 -16.723 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.778 -6.981 -16.398 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.456 -5.718 -15.186 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.330 -7.435 -14.737 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.941 -8.341 -17.284 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.510 -8.811 -15.622 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.281 -8.096 -16.692 1.00 0.00 H new ATOM 342 N ARG A 25 4.110 -6.195 -13.093 1.00 0.00 N ATOM 343 CA ARG A 25 3.119 -6.794 -12.147 1.00 0.00 C ATOM 344 C ARG A 25 1.719 -6.222 -12.386 1.00 0.00 C ATOM 345 O ARG A 25 0.801 -6.515 -11.639 1.00 0.00 O ATOM 346 CB ARG A 25 3.472 -6.526 -10.641 1.00 0.00 C ATOM 347 CG ARG A 25 4.649 -7.356 -10.134 1.00 0.00 C ATOM 348 CD ARG A 25 5.896 -6.509 -10.260 1.00 0.00 C ATOM 349 NE ARG A 25 6.970 -7.194 -9.512 1.00 0.00 N ATOM 350 CZ ARG A 25 8.195 -7.234 -9.965 1.00 0.00 C ATOM 351 NH1 ARG A 25 8.398 -7.567 -11.204 1.00 0.00 N ATOM 352 NH2 ARG A 25 9.146 -6.932 -9.137 1.00 0.00 N ATOM 0 H ARG A 25 4.517 -5.311 -12.786 1.00 0.00 H new ATOM 0 HA ARG A 25 3.149 -7.866 -12.341 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.702 -5.468 -10.513 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.597 -6.739 -10.027 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.490 -7.651 -9.097 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.749 -8.273 -10.715 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.174 -6.388 -11.307 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.724 -5.510 -9.858 1.00 0.00 H new ATOM 0 HE ARG A 25 6.751 -7.645 -8.624 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.607 -7.792 -11.808 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.348 -7.603 -11.573 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.923 -6.676 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.117 -6.950 -9.448 1.00 0.00 H new ATOM 366 N GLY A 26 1.597 -5.431 -13.422 1.00 0.00 N ATOM 367 CA GLY A 26 0.282 -4.819 -13.764 1.00 0.00 C ATOM 368 C GLY A 26 -0.125 -3.789 -12.724 1.00 0.00 C ATOM 369 O GLY A 26 -1.291 -3.458 -12.603 1.00 0.00 O ATOM 0 H GLY A 26 2.361 -5.182 -14.050 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.340 -4.347 -14.745 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.479 -5.596 -13.829 1.00 0.00 H new ATOM 373 N TYR A 27 0.862 -3.306 -12.014 1.00 0.00 N ATOM 374 CA TYR A 27 0.595 -2.294 -10.963 1.00 0.00 C ATOM 375 C TYR A 27 0.385 -0.924 -11.606 1.00 0.00 C ATOM 376 O TYR A 27 0.946 -0.621 -12.643 1.00 0.00 O ATOM 377 CB TYR A 27 1.786 -2.220 -9.999 1.00 0.00 C ATOM 378 CG TYR A 27 1.900 -3.399 -9.011 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.813 -4.092 -8.512 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.153 -3.762 -8.577 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.987 -5.114 -7.602 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.331 -4.779 -7.669 1.00 0.00 C ATOM 383 CZ TYR A 27 2.251 -5.465 -7.170 1.00 0.00 C ATOM 384 OH TYR A 27 2.460 -6.468 -6.246 1.00 0.00 O ATOM 0 H TYR A 27 1.841 -3.573 -12.121 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.302 -2.582 -10.414 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.704 -2.166 -10.584 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.716 -1.294 -9.429 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.183 -3.831 -8.838 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.016 -3.237 -8.958 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.126 -5.645 -7.224 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.328 -5.040 -7.346 1.00 0.00 H new ATOM 0 HH TYR A 27 3.421 -6.561 -6.076 1.00 0.00 H new ATOM 394 N LYS A 28 -0.434 -0.146 -10.941 1.00 0.00 N ATOM 395 CA LYS A 28 -0.754 1.224 -11.416 1.00 0.00 C ATOM 396 C LYS A 28 0.539 1.916 -11.850 1.00 0.00 C ATOM 397 O LYS A 28 0.585 2.564 -12.877 1.00 0.00 O ATOM 398 CB LYS A 28 -1.456 2.007 -10.257 1.00 0.00 C ATOM 399 CG LYS A 28 -2.900 1.422 -10.013 1.00 0.00 C ATOM 400 CD LYS A 28 -3.097 0.794 -8.593 1.00 0.00 C ATOM 401 CE LYS A 28 -3.959 1.707 -7.659 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.239 2.966 -7.315 1.00 0.00 N ATOM 0 H LYS A 28 -0.900 -0.414 -10.074 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.429 1.191 -12.272 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.864 1.931 -9.345 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.521 3.066 -10.508 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.632 2.217 -10.153 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.106 0.663 -10.767 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.577 -0.179 -8.691 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.123 0.624 -8.134 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.901 1.948 -8.151 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.206 1.166 -6.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.147 3.042 -6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.293 2.954 -7.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.774 3.782 -7.676 1.00 0.00 H new ATOM 416 N GLY A 29 1.551 1.740 -11.038 1.00 0.00 N ATOM 417 CA GLY A 29 2.867 2.359 -11.333 1.00 0.00 C ATOM 418 C GLY A 29 3.819 2.162 -10.165 1.00 0.00 C ATOM 419 O GLY A 29 3.549 1.365 -9.290 1.00 0.00 O ATOM 0 H GLY A 29 1.516 1.190 -10.180 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.291 1.916 -12.234 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.739 3.423 -11.531 1.00 0.00 H new ATOM 423 N GLY A 30 4.907 2.890 -10.206 1.00 0.00 N ATOM 424 CA GLY A 30 5.929 2.815 -9.131 1.00 0.00 C ATOM 425 C GLY A 30 6.836 4.033 -9.169 1.00 0.00 C ATOM 426 O GLY A 30 7.003 4.667 -10.195 1.00 0.00 O ATOM 0 H GLY A 30 5.129 3.544 -10.956 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.439 2.750 -8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.523 1.909 -9.249 1.00 0.00 H new ATOM 430 N HIS A 31 7.410 4.305 -8.027 1.00 0.00 N ATOM 431 CA HIS A 31 8.320 5.474 -7.886 1.00 0.00 C ATOM 432 C HIS A 31 9.277 5.247 -6.724 1.00 0.00 C ATOM 433 O HIS A 31 8.982 4.466 -5.834 1.00 0.00 O ATOM 434 CB HIS A 31 7.506 6.728 -7.569 1.00 0.00 C ATOM 435 CG HIS A 31 6.809 6.458 -6.206 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.747 5.707 -6.098 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.101 6.871 -4.892 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.352 5.610 -4.872 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.174 6.316 -4.151 1.00 0.00 N ATOM 0 H HIS A 31 7.284 3.758 -7.176 1.00 0.00 H new ATOM 0 HA HIS A 31 8.869 5.596 -8.820 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.150 7.606 -7.510 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.771 6.923 -8.350 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.285 5.252 -6.886 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.912 7.506 -4.566 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.501 5.050 -4.513 1.00 0.00 H new ATOM 448 N CYS A 32 10.373 5.963 -6.756 1.00 0.00 N ATOM 449 CA CYS A 32 11.358 5.815 -5.658 1.00 0.00 C ATOM 450 C CYS A 32 10.817 6.596 -4.466 1.00 0.00 C ATOM 451 O CYS A 32 10.092 7.561 -4.646 1.00 0.00 O ATOM 452 CB CYS A 32 12.693 6.380 -6.102 1.00 0.00 C ATOM 453 SG CYS A 32 13.533 5.474 -7.419 1.00 0.00 S ATOM 0 H CYS A 32 10.620 6.632 -7.485 1.00 0.00 H new ATOM 0 HA CYS A 32 11.505 4.769 -5.391 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.539 7.407 -6.435 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.354 6.421 -5.237 1.00 0.00 H new ATOM 458 N GLY A 33 11.173 6.125 -3.296 1.00 0.00 N ATOM 459 CA GLY A 33 10.723 6.791 -2.040 1.00 0.00 C ATOM 460 C GLY A 33 10.453 8.278 -2.241 1.00 0.00 C ATOM 461 O GLY A 33 9.396 8.772 -1.897 1.00 0.00 O ATOM 0 H GLY A 33 11.760 5.302 -3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.817 6.305 -1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.484 6.662 -1.270 1.00 0.00 H new ATOM 520 N VAL A 38 16.541 4.673 -2.145 1.00 0.00 N ATOM 521 CA VAL A 38 17.244 3.364 -2.203 1.00 0.00 C ATOM 522 C VAL A 38 16.191 2.271 -2.319 1.00 0.00 C ATOM 523 O VAL A 38 16.534 1.134 -2.593 1.00 0.00 O ATOM 524 CB VAL A 38 18.185 3.152 -0.913 1.00 0.00 C ATOM 525 CG1 VAL A 38 17.645 2.265 0.185 1.00 0.00 C ATOM 526 CG2 VAL A 38 19.518 2.594 -1.335 1.00 0.00 C ATOM 0 HA VAL A 38 17.903 3.329 -3.070 1.00 0.00 H new ATOM 0 HB VAL A 38 18.253 4.152 -0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.372 2.204 0.994 1.00 0.00 H new ATOM 0 HG12 VAL A 38 16.713 2.683 0.565 1.00 0.00 H new ATOM 0 HG13 VAL A 38 17.459 1.267 -0.212 1.00 0.00 H new ATOM 0 HG21 VAL A 38 20.148 2.454 -0.457 1.00 0.00 H new ATOM 0 HG22 VAL A 38 19.370 1.635 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 38 20.002 3.288 -2.022 1.00 0.00 H new ATOM 536 N ASN A 39 14.945 2.627 -2.103 1.00 0.00 N ATOM 537 CA ASN A 39 13.845 1.641 -2.212 1.00 0.00 C ATOM 538 C ASN A 39 12.734 2.227 -3.079 1.00 0.00 C ATOM 539 O ASN A 39 12.357 3.385 -2.943 1.00 0.00 O ATOM 540 CB ASN A 39 13.270 1.285 -0.833 1.00 0.00 C ATOM 541 CG ASN A 39 14.246 0.380 -0.074 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.240 0.829 0.444 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.034 -0.899 0.040 1.00 0.00 N ATOM 0 H ASN A 39 14.651 3.571 -1.854 1.00 0.00 H new ATOM 0 HA ASN A 39 14.245 0.732 -2.661 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.086 2.195 -0.261 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.310 0.781 -0.949 1.00 0.00 H new ATOM 0 HD21 ASN A 39 14.696 -1.482 0.552 1.00 0.00 H new ATOM 0 HD22 ASN A 39 13.206 -1.318 -0.383 1.00 0.00 H new ATOM 550 N CYS A 40 12.233 1.389 -3.951 1.00 0.00 N ATOM 551 CA CYS A 40 11.150 1.845 -4.854 1.00 0.00 C ATOM 552 C CYS A 40 9.895 1.088 -4.452 1.00 0.00 C ATOM 553 O CYS A 40 9.956 -0.067 -4.061 1.00 0.00 O ATOM 554 CB CYS A 40 11.557 1.554 -6.332 1.00 0.00 C ATOM 555 SG CYS A 40 11.356 2.973 -7.445 1.00 0.00 S ATOM 0 H CYS A 40 12.528 0.420 -4.071 1.00 0.00 H new ATOM 0 HA CYS A 40 10.971 2.917 -4.775 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.598 1.232 -6.355 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.958 0.724 -6.706 1.00 0.00 H new ATOM 560 N TRP A 41 8.796 1.789 -4.580 1.00 0.00 N ATOM 561 CA TRP A 41 7.473 1.209 -4.226 1.00 0.00 C ATOM 562 C TRP A 41 6.506 1.435 -5.374 1.00 0.00 C ATOM 563 O TRP A 41 6.699 2.355 -6.159 1.00 0.00 O ATOM 564 CB TRP A 41 6.916 1.892 -2.980 1.00 0.00 C ATOM 565 CG TRP A 41 7.933 1.798 -1.841 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.099 2.495 -1.770 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.820 1.012 -0.757 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.619 2.079 -0.634 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.930 1.184 0.059 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.810 0.126 -0.394 1.00 0.00 C ATOM 571 CZ2 TRP A 41 9.029 0.462 1.249 1.00 0.00 C ATOM 572 CZ3 TRP A 41 6.907 -0.594 0.790 1.00 0.00 C ATOM 573 CH2 TRP A 41 8.018 -0.427 1.615 1.00 0.00 C ATOM 0 H TRP A 41 8.764 2.750 -4.919 1.00 0.00 H new ATOM 0 HA TRP A 41 7.595 0.143 -4.034 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.693 2.937 -3.196 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.979 1.421 -2.683 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.499 3.212 -2.472 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.516 2.432 -0.301 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.949 -0.002 -1.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.890 0.592 1.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.123 -1.282 1.071 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.096 -0.985 2.536 1.00 0.00 H new ATOM 584 N CYS A 42 5.490 0.600 -5.433 1.00 0.00 N ATOM 585 CA CYS A 42 4.529 0.804 -6.538 1.00 0.00 C ATOM 586 C CYS A 42 3.501 1.840 -6.087 1.00 0.00 C ATOM 587 O CYS A 42 3.440 2.216 -4.926 1.00 0.00 O ATOM 588 CB CYS A 42 3.894 -0.538 -6.939 1.00 0.00 C ATOM 589 SG CYS A 42 5.049 -1.612 -7.832 1.00 0.00 S ATOM 0 H CYS A 42 5.300 -0.172 -4.794 1.00 0.00 H new ATOM 0 HA CYS A 42 5.027 1.183 -7.430 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.543 -1.052 -6.044 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.020 -0.351 -7.563 1.00 0.00 H new ATOM 594 N GLU A 43 2.707 2.271 -7.019 1.00 0.00 N ATOM 595 CA GLU A 43 1.671 3.293 -6.773 1.00 0.00 C ATOM 596 C GLU A 43 0.336 2.636 -6.554 1.00 0.00 C ATOM 597 O GLU A 43 -0.636 2.937 -7.222 1.00 0.00 O ATOM 598 CB GLU A 43 1.614 4.259 -7.994 1.00 0.00 C ATOM 599 CG GLU A 43 2.154 5.668 -7.639 1.00 0.00 C ATOM 600 CD GLU A 43 3.281 5.981 -8.624 1.00 0.00 C ATOM 601 OE1 GLU A 43 4.349 5.444 -8.388 1.00 0.00 O ATOM 602 OE2 GLU A 43 3.026 6.717 -9.553 1.00 0.00 O ATOM 0 H GLU A 43 2.739 1.939 -7.983 1.00 0.00 H new ATOM 0 HA GLU A 43 1.919 3.861 -5.876 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.198 3.842 -8.815 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.585 4.342 -8.344 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.362 6.413 -7.711 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.522 5.692 -6.613 1.00 0.00 H new ATOM 609 N THR A 44 0.338 1.751 -5.594 1.00 0.00 N ATOM 610 CA THR A 44 -0.923 1.036 -5.284 1.00 0.00 C ATOM 611 C THR A 44 -1.716 1.821 -4.223 1.00 0.00 C ATOM 612 O THR A 44 -2.729 2.331 -4.665 1.00 0.00 O ATOM 613 CB THR A 44 -0.566 -0.419 -4.811 1.00 0.00 C ATOM 614 OG1 THR A 44 -1.712 -0.925 -4.149 1.00 0.00 O ATOM 615 CG2 THR A 44 0.467 -0.463 -3.720 1.00 0.00 C ATOM 616 OXT THR A 44 -1.305 1.872 -3.077 1.00 0.00 O ATOM 0 H THR A 44 1.144 1.498 -5.023 1.00 0.00 H new ATOM 0 HA THR A 44 -1.559 0.961 -6.166 1.00 0.00 H new ATOM 0 HB THR A 44 -0.220 -0.954 -5.695 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.534 -1.837 -3.837 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.662 -1.500 -3.445 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.389 -0.001 -4.073 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.100 0.080 -2.849 1.00 0.00 H new