USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 Single : A 6 THR OG1 : rot 180:sc= -0.0491 USER MOD Single : A 10 HIS : no HD1:sc= -0.473 K(o=-0.47,f=-1.2) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0661 X(o=-0.066,f=-0.057) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.127 X(o=-0.13,f=-0.56) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -131:sc= 0.0854 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0.0445 K(o=0.045,f=-0.67) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -11.484 -0.497 -6.580 1.00 0.00 N ATOM 2 CA THR A 6 -10.455 -1.560 -6.731 1.00 0.00 C ATOM 3 C THR A 6 -9.170 -1.196 -5.992 1.00 0.00 C ATOM 4 O THR A 6 -8.414 -2.074 -5.576 1.00 0.00 O ATOM 5 CB THR A 6 -10.171 -1.755 -8.221 1.00 0.00 C ATOM 6 OG1 THR A 6 -9.273 -2.833 -8.424 1.00 0.00 O ATOM 7 CG2 THR A 6 -9.576 -0.532 -8.885 1.00 0.00 C ATOM 0 HA THR A 6 -10.831 -2.486 -6.295 1.00 0.00 H new ATOM 0 HB THR A 6 -11.142 -1.957 -8.674 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.105 -2.943 -9.383 1.00 0.00 H new ATOM 0 HG21 THR A 6 -9.400 -0.740 -9.940 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.267 0.306 -8.791 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.632 -0.279 -8.403 1.00 0.00 H new ATOM 15 N CYS A 7 -8.930 0.102 -5.832 1.00 0.00 N ATOM 16 CA CYS A 7 -7.736 0.580 -5.141 1.00 0.00 C ATOM 17 C CYS A 7 -7.660 0.017 -3.729 1.00 0.00 C ATOM 18 O CYS A 7 -8.627 0.067 -2.970 1.00 0.00 O ATOM 19 CB CYS A 7 -7.719 2.110 -5.102 1.00 0.00 C ATOM 20 SG CYS A 7 -6.460 2.866 -6.180 1.00 0.00 S ATOM 0 H CYS A 7 -9.546 0.841 -6.171 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.864 0.232 -5.694 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.702 2.481 -5.393 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.546 2.435 -4.076 1.00 0.00 H new ATOM 25 N ILE A 8 -6.498 -0.526 -3.396 1.00 0.00 N ATOM 26 CA ILE A 8 -6.266 -1.113 -2.093 1.00 0.00 C ATOM 27 C ILE A 8 -5.976 -0.038 -1.046 1.00 0.00 C ATOM 28 O ILE A 8 -5.718 1.117 -1.383 1.00 0.00 O ATOM 29 CB ILE A 8 -5.094 -2.120 -2.177 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.537 -3.490 -1.672 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.871 -1.626 -1.417 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.400 -4.581 -2.710 1.00 0.00 C ATOM 0 H ILE A 8 -5.694 -0.570 -4.022 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.169 -1.639 -1.784 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.805 -2.212 -3.224 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.946 -3.755 -0.795 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.577 -3.432 -1.350 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.070 -2.361 -1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.539 -0.678 -1.839 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.127 -1.486 -0.367 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.732 -5.529 -2.287 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.013 -4.337 -3.578 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.357 -4.665 -3.014 1.00 0.00 H new ATOM 44 N GLY A 9 -6.020 -0.430 0.223 1.00 0.00 N ATOM 45 CA GLY A 9 -5.761 0.510 1.299 1.00 0.00 C ATOM 46 C GLY A 9 -4.405 0.296 1.944 1.00 0.00 C ATOM 47 O GLY A 9 -3.473 1.067 1.713 1.00 0.00 O ATOM 0 H GLY A 9 -6.230 -1.381 0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.818 1.527 0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.539 0.414 2.056 1.00 0.00 H new ATOM 51 N HIS A 10 -4.295 -0.750 2.756 1.00 0.00 N ATOM 52 CA HIS A 10 -3.044 -1.061 3.438 1.00 0.00 C ATOM 53 C HIS A 10 -3.110 -2.432 4.102 1.00 0.00 C ATOM 54 O HIS A 10 -4.094 -2.767 4.761 1.00 0.00 O ATOM 55 CB HIS A 10 -2.732 0.011 4.484 1.00 0.00 C ATOM 56 CG HIS A 10 -3.755 0.099 5.574 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.104 0.251 5.329 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.622 0.050 6.920 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.756 0.294 6.478 1.00 0.00 C ATOM 60 NE2 HIS A 10 -4.880 0.175 7.458 1.00 0.00 N ATOM 0 H HIS A 10 -5.057 -1.397 2.958 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.248 -1.078 2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.758 -0.198 4.927 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.656 0.979 3.989 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.699 -0.066 7.469 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.824 0.407 6.595 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.101 0.176 8.454 1.00 0.00 H new ATOM 69 N TYR A 11 -2.055 -3.221 3.924 1.00 0.00 N ATOM 70 CA TYR A 11 -1.992 -4.556 4.506 1.00 0.00 C ATOM 71 C TYR A 11 -3.144 -5.423 4.011 1.00 0.00 C ATOM 72 O TYR A 11 -3.884 -6.006 4.804 1.00 0.00 O ATOM 73 CB TYR A 11 -2.014 -4.470 6.033 1.00 0.00 C ATOM 74 CG TYR A 11 -0.774 -3.832 6.615 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.532 -2.474 6.460 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.154 -4.590 7.317 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.602 -1.886 6.988 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.291 -4.010 7.850 1.00 0.00 C ATOM 79 CZ TYR A 11 1.509 -2.658 7.682 1.00 0.00 C ATOM 80 OH TYR A 11 2.639 -2.077 8.212 1.00 0.00 O ATOM 0 H TYR A 11 -1.232 -2.958 3.381 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.057 -5.020 4.191 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.888 -3.899 6.345 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.125 -5.473 6.445 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.242 -1.867 5.918 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.015 -5.649 7.449 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.776 -0.828 6.858 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.004 -4.612 8.394 1.00 0.00 H new ATOM 0 HH TYR A 11 3.173 -2.759 8.671 1.00 0.00 H new ATOM 90 N GLN A 12 -3.286 -5.504 2.694 1.00 0.00 N ATOM 91 CA GLN A 12 -4.346 -6.302 2.087 1.00 0.00 C ATOM 92 C GLN A 12 -3.818 -7.675 1.685 1.00 0.00 C ATOM 93 O GLN A 12 -2.612 -7.867 1.550 1.00 0.00 O ATOM 94 CB GLN A 12 -4.920 -5.582 0.866 1.00 0.00 C ATOM 95 CG GLN A 12 -6.398 -5.851 0.638 1.00 0.00 C ATOM 96 CD GLN A 12 -7.283 -5.130 1.636 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.545 -3.936 1.503 1.00 0.00 O ATOM 98 NE2 GLN A 12 -7.748 -5.856 2.647 1.00 0.00 N ATOM 0 H GLN A 12 -2.681 -5.027 2.025 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.140 -6.436 2.822 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.769 -4.509 0.984 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.363 -5.887 -0.020 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.668 -5.541 -0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.583 -6.923 0.703 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.506 -6.844 2.719 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.347 -5.425 3.351 1.00 0.00 H new ATOM 107 N LYS A 13 -4.726 -8.627 1.498 1.00 0.00 N ATOM 108 CA LYS A 13 -4.344 -9.981 1.114 1.00 0.00 C ATOM 109 C LYS A 13 -4.051 -10.064 -0.380 1.00 0.00 C ATOM 110 O LYS A 13 -4.943 -9.890 -1.210 1.00 0.00 O ATOM 111 CB LYS A 13 -5.451 -10.970 1.484 1.00 0.00 C ATOM 112 CG LYS A 13 -5.988 -10.782 2.894 1.00 0.00 C ATOM 113 CD LYS A 13 -6.239 -12.116 3.578 1.00 0.00 C ATOM 114 CE LYS A 13 -7.199 -11.972 4.748 1.00 0.00 C ATOM 115 NZ LYS A 13 -8.165 -13.102 4.817 1.00 0.00 N ATOM 0 H LYS A 13 -5.730 -8.486 1.606 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.436 -10.242 1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.272 -10.866 0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.069 -11.986 1.382 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.277 -10.200 3.480 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.915 -10.210 2.858 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.647 -12.824 2.857 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.294 -12.529 3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.633 -11.922 5.678 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.745 -11.033 4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.801 -12.966 5.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.724 -13.135 3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.646 -13.996 4.931 1.00 0.00 H new ATOM 129 N CYS A 14 -2.792 -10.331 -0.716 1.00 0.00 N ATOM 130 CA CYS A 14 -2.378 -10.439 -2.110 1.00 0.00 C ATOM 131 C CYS A 14 -2.557 -11.865 -2.619 1.00 0.00 C ATOM 132 O CYS A 14 -3.115 -12.085 -3.694 1.00 0.00 O ATOM 133 CB CYS A 14 -0.917 -10.008 -2.264 1.00 0.00 C ATOM 134 SG CYS A 14 -0.530 -9.254 -3.877 1.00 0.00 S ATOM 0 H CYS A 14 -2.041 -10.476 -0.041 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.008 -9.778 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.674 -9.296 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.276 -10.877 -2.118 1.00 0.00 H new ATOM 139 N VAL A 15 -2.080 -12.831 -1.840 1.00 0.00 N ATOM 140 CA VAL A 15 -2.189 -14.236 -2.211 1.00 0.00 C ATOM 141 C VAL A 15 -3.649 -14.649 -2.368 1.00 0.00 C ATOM 142 O VAL A 15 -4.474 -14.397 -1.491 1.00 0.00 O ATOM 143 CB VAL A 15 -1.514 -15.147 -1.166 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.186 -15.000 0.191 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.532 -16.597 -1.626 1.00 0.00 C ATOM 0 H VAL A 15 -1.614 -12.665 -0.948 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.677 -14.354 -3.166 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.474 -14.837 -1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.694 -15.652 0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.109 -13.965 0.525 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.237 -15.278 0.109 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.051 -17.223 -0.875 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.563 -16.922 -1.763 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.995 -16.686 -2.570 1.00 0.00 H new ATOM 155 N ASN A 16 -3.961 -15.284 -3.494 1.00 0.00 N ATOM 156 CA ASN A 16 -5.322 -15.732 -3.767 1.00 0.00 C ATOM 157 C ASN A 16 -6.287 -14.549 -3.804 1.00 0.00 C ATOM 158 O ASN A 16 -7.465 -14.687 -3.478 1.00 0.00 O ATOM 159 CB ASN A 16 -5.770 -16.743 -2.707 1.00 0.00 C ATOM 160 CG ASN A 16 -6.193 -18.066 -3.314 1.00 0.00 C ATOM 161 OD1 ASN A 16 -5.596 -18.538 -4.280 1.00 0.00 O ATOM 162 ND2 ASN A 16 -7.230 -18.672 -2.747 1.00 0.00 N ATOM 0 H ASN A 16 -3.290 -15.500 -4.231 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.332 -16.214 -4.744 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.955 -16.913 -2.003 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.600 -16.325 -2.138 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.561 -19.565 -3.112 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.696 -18.244 -1.947 1.00 0.00 H new ATOM 169 N ALA A 17 -5.777 -13.388 -4.205 1.00 0.00 N ATOM 170 CA ALA A 17 -6.592 -12.183 -4.286 1.00 0.00 C ATOM 171 C ALA A 17 -5.793 -11.018 -4.861 1.00 0.00 C ATOM 172 O ALA A 17 -5.213 -10.224 -4.120 1.00 0.00 O ATOM 173 CB ALA A 17 -7.139 -11.822 -2.913 1.00 0.00 C ATOM 0 H ALA A 17 -4.803 -13.258 -4.479 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.427 -12.384 -4.957 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.746 -10.920 -2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.752 -12.642 -2.539 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.311 -11.646 -2.226 1.00 0.00 H new ATOM 179 N ASP A 18 -5.765 -10.923 -6.186 1.00 0.00 N ATOM 180 CA ASP A 18 -5.035 -9.856 -6.861 1.00 0.00 C ATOM 181 C ASP A 18 -5.827 -8.551 -6.837 1.00 0.00 C ATOM 182 O ASP A 18 -7.057 -8.559 -6.896 1.00 0.00 O ATOM 183 CB ASP A 18 -4.728 -10.253 -8.306 1.00 0.00 C ATOM 184 CG ASP A 18 -3.702 -11.365 -8.394 1.00 0.00 C ATOM 185 OD1 ASP A 18 -3.674 -12.219 -7.483 1.00 0.00 O ATOM 186 OD2 ASP A 18 -2.926 -11.382 -9.371 1.00 0.00 O ATOM 0 H ASP A 18 -6.239 -11.572 -6.814 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.098 -9.700 -6.327 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.648 -10.572 -8.796 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.363 -9.382 -8.850 1.00 0.00 H new ATOM 191 N LYS A 19 -5.112 -7.434 -6.752 1.00 0.00 N ATOM 192 CA LYS A 19 -5.745 -6.121 -6.722 1.00 0.00 C ATOM 193 C LYS A 19 -4.697 -5.012 -6.783 1.00 0.00 C ATOM 194 O LYS A 19 -3.581 -5.173 -6.287 1.00 0.00 O ATOM 195 CB LYS A 19 -6.594 -5.970 -5.458 1.00 0.00 C ATOM 196 CG LYS A 19 -8.075 -6.235 -5.683 1.00 0.00 C ATOM 197 CD LYS A 19 -8.942 -5.222 -4.951 1.00 0.00 C ATOM 198 CE LYS A 19 -10.035 -5.903 -4.142 1.00 0.00 C ATOM 199 NZ LYS A 19 -10.736 -4.949 -3.241 1.00 0.00 N ATOM 0 H LYS A 19 -4.093 -7.412 -6.703 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.391 -6.035 -7.596 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.222 -6.656 -4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.470 -4.961 -5.065 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.294 -6.198 -6.750 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.321 -7.240 -5.341 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.319 -4.620 -4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.393 -4.540 -5.672 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.757 -6.359 -4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.600 -6.708 -3.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.473 -5.453 -2.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.052 -4.532 -2.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.173 -4.194 -3.807 1.00 0.00 H new ATOM 213 N PRO A 20 -5.042 -3.866 -7.396 1.00 0.00 N ATOM 214 CA PRO A 20 -4.124 -2.729 -7.518 1.00 0.00 C ATOM 215 C PRO A 20 -3.891 -2.026 -6.186 1.00 0.00 C ATOM 216 O PRO A 20 -4.831 -1.539 -5.557 1.00 0.00 O ATOM 217 CB PRO A 20 -4.842 -1.797 -8.495 1.00 0.00 C ATOM 218 CG PRO A 20 -6.287 -2.119 -8.329 1.00 0.00 C ATOM 219 CD PRO A 20 -6.352 -3.589 -8.016 1.00 0.00 C ATOM 0 HA PRO A 20 -3.134 -3.039 -7.852 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.640 -0.751 -8.266 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.513 -1.968 -9.520 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.728 -1.529 -7.525 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.845 -1.888 -9.237 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.174 -3.819 -7.338 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.504 -4.185 -8.916 1.00 0.00 H new ATOM 227 N CYS A 21 -2.632 -1.977 -5.761 1.00 0.00 N ATOM 228 CA CYS A 21 -2.276 -1.331 -4.503 1.00 0.00 C ATOM 229 C CYS A 21 -2.169 0.180 -4.679 1.00 0.00 C ATOM 230 O CYS A 21 -1.164 0.688 -5.176 1.00 0.00 O ATOM 231 CB CYS A 21 -0.955 -1.892 -3.975 1.00 0.00 C ATOM 232 SG CYS A 21 -1.070 -3.600 -3.348 1.00 0.00 S ATOM 0 H CYS A 21 -1.843 -2.376 -6.269 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.065 -1.538 -3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.213 -1.858 -4.773 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.592 -1.246 -3.175 1.00 0.00 H new ATOM 237 N CYS A 22 -3.213 0.893 -4.270 1.00 0.00 N ATOM 238 CA CYS A 22 -3.240 2.347 -4.382 1.00 0.00 C ATOM 239 C CYS A 22 -2.055 2.975 -3.654 1.00 0.00 C ATOM 240 O CYS A 22 -1.389 2.320 -2.853 1.00 0.00 O ATOM 241 CB CYS A 22 -4.553 2.898 -3.819 1.00 0.00 C ATOM 242 SG CYS A 22 -5.406 4.067 -4.926 1.00 0.00 S ATOM 0 H CYS A 22 -4.053 0.487 -3.857 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.168 2.605 -5.438 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.222 2.064 -3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.349 3.396 -2.871 1.00 0.00 H new ATOM 247 N SER A 23 -1.800 4.248 -3.937 1.00 0.00 N ATOM 248 CA SER A 23 -0.696 4.965 -3.308 1.00 0.00 C ATOM 249 C SER A 23 -1.188 6.239 -2.631 1.00 0.00 C ATOM 250 O SER A 23 -2.277 6.731 -2.928 1.00 0.00 O ATOM 251 CB SER A 23 0.374 5.306 -4.347 1.00 0.00 C ATOM 252 OG SER A 23 -0.213 5.793 -5.542 1.00 0.00 O ATOM 0 H SER A 23 -2.342 4.805 -4.598 1.00 0.00 H new ATOM 0 HA SER A 23 -0.262 4.317 -2.547 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.054 6.055 -3.941 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.969 4.419 -4.565 1.00 0.00 H new ATOM 0 HG SER A 23 0.491 6.005 -6.189 1.00 0.00 H new ATOM 258 N LYS A 24 -0.378 6.770 -1.721 1.00 0.00 N ATOM 259 CA LYS A 24 -0.731 7.989 -1.001 1.00 0.00 C ATOM 260 C LYS A 24 0.421 8.988 -1.025 1.00 0.00 C ATOM 261 O LYS A 24 1.438 8.792 -0.359 1.00 0.00 O ATOM 262 CB LYS A 24 -1.109 7.662 0.445 1.00 0.00 C ATOM 263 CG LYS A 24 -2.209 6.621 0.566 1.00 0.00 C ATOM 264 CD LYS A 24 -3.569 7.269 0.768 1.00 0.00 C ATOM 265 CE LYS A 24 -4.695 6.257 0.630 1.00 0.00 C ATOM 266 NZ LYS A 24 -6.018 6.846 0.975 1.00 0.00 N ATOM 0 H LYS A 24 0.527 6.376 -1.464 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.589 8.440 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.224 7.306 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.430 8.577 0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.228 6.004 -0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.993 5.957 1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.611 7.729 1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.705 8.067 0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.721 5.881 -0.393 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.497 5.404 1.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.758 6.123 0.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.002 7.182 1.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.219 7.644 0.339 1.00 0.00 H new ATOM 280 N THR A 25 0.255 10.058 -1.795 1.00 0.00 N ATOM 281 CA THR A 25 1.282 11.087 -1.905 1.00 0.00 C ATOM 282 C THR A 25 0.664 12.480 -1.866 1.00 0.00 C ATOM 283 O THR A 25 -0.538 12.642 -2.076 1.00 0.00 O ATOM 284 CB THR A 25 2.079 10.905 -3.198 1.00 0.00 C ATOM 285 OG1 THR A 25 3.081 11.900 -3.314 1.00 0.00 O ATOM 286 CG2 THR A 25 1.221 10.971 -4.443 1.00 0.00 C ATOM 0 H THR A 25 -0.581 10.235 -2.352 1.00 0.00 H new ATOM 0 HA THR A 25 1.955 10.985 -1.054 1.00 0.00 H new ATOM 0 HB THR A 25 2.517 9.909 -3.130 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.581 11.766 -4.146 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.848 10.835 -5.324 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.468 10.184 -4.408 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.729 11.942 -4.495 1.00 0.00 H new ATOM 294 N VAL A 26 1.493 13.483 -1.598 1.00 0.00 N ATOM 295 CA VAL A 26 1.027 14.863 -1.532 1.00 0.00 C ATOM 296 C VAL A 26 0.030 15.054 -0.395 1.00 0.00 C ATOM 297 O VAL A 26 -1.172 14.850 -0.569 1.00 0.00 O ATOM 298 CB VAL A 26 0.368 15.297 -2.855 1.00 0.00 C ATOM 299 CG1 VAL A 26 0.071 16.788 -2.840 1.00 0.00 C ATOM 300 CG2 VAL A 26 1.254 14.933 -4.038 1.00 0.00 C ATOM 0 H VAL A 26 2.491 13.366 -1.423 1.00 0.00 H new ATOM 0 HA VAL A 26 1.904 15.484 -1.350 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.577 14.764 -2.961 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.394 17.076 -3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.606 17.016 -2.017 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.000 17.343 -2.710 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.772 15.247 -4.964 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.216 15.436 -3.941 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.409 13.854 -4.058 1.00 0.00 H new ATOM 310 N ARG A 27 0.536 15.447 0.770 1.00 0.00 N ATOM 311 CA ARG A 27 -0.311 15.665 1.937 1.00 0.00 C ATOM 312 C ARG A 27 -0.812 17.105 1.983 1.00 0.00 C ATOM 313 O ARG A 27 -0.325 17.967 1.251 1.00 0.00 O ATOM 314 CB ARG A 27 0.457 15.338 3.218 1.00 0.00 C ATOM 315 CG ARG A 27 -0.386 14.640 4.272 1.00 0.00 C ATOM 316 CD ARG A 27 0.043 15.030 5.678 1.00 0.00 C ATOM 317 NE ARG A 27 -0.628 14.226 6.697 1.00 0.00 N ATOM 318 CZ ARG A 27 -0.196 14.110 7.951 1.00 0.00 C ATOM 319 NH1 ARG A 27 0.903 14.743 8.344 1.00 0.00 N ATOM 320 NH2 ARG A 27 -0.865 13.359 8.814 1.00 0.00 N ATOM 0 H ARG A 27 1.528 15.621 0.931 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.173 15.002 1.860 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.309 14.706 2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.857 16.261 3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.436 14.895 4.127 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.301 13.560 4.151 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.122 14.910 5.774 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.177 16.084 5.845 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.476 13.725 6.432 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.422 15.322 7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.229 14.650 9.306 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.710 12.871 8.517 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.535 13.269 9.775 1.00 0.00 H new ATOM 334 N TYR A 28 -1.789 17.359 2.848 1.00 0.00 N ATOM 335 CA TYR A 28 -2.357 18.694 2.991 1.00 0.00 C ATOM 336 C TYR A 28 -1.538 19.532 3.969 1.00 0.00 C ATOM 337 O TYR A 28 -0.938 20.538 3.589 1.00 0.00 O ATOM 338 CB TYR A 28 -3.809 18.606 3.464 1.00 0.00 C ATOM 339 CG TYR A 28 -4.818 18.923 2.384 1.00 0.00 C ATOM 340 CD1 TYR A 28 -4.866 18.180 1.211 1.00 0.00 C ATOM 341 CD2 TYR A 28 -5.722 19.967 2.536 1.00 0.00 C ATOM 342 CE1 TYR A 28 -5.787 18.467 0.221 1.00 0.00 C ATOM 343 CE2 TYR A 28 -6.646 20.261 1.550 1.00 0.00 C ATOM 344 CZ TYR A 28 -6.674 19.508 0.396 1.00 0.00 C ATOM 345 OH TYR A 28 -7.593 19.797 -0.587 1.00 0.00 O ATOM 0 H TYR A 28 -2.204 16.657 3.461 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.331 19.180 2.016 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.999 17.602 3.843 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.953 19.294 4.297 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.172 17.364 1.070 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.703 20.559 3.439 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.812 17.879 -0.685 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.342 21.076 1.684 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.144 20.558 -0.307 1.00 0.00 H new ATOM 355 N GLY A 29 -1.517 19.110 5.228 1.00 0.00 N ATOM 356 CA GLY A 29 -0.769 19.833 6.240 1.00 0.00 C ATOM 357 C GLY A 29 0.701 19.463 6.251 1.00 0.00 C ATOM 358 O GLY A 29 1.080 18.415 6.775 1.00 0.00 O ATOM 0 H GLY A 29 -2.004 18.280 5.566 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.869 20.904 6.065 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.199 19.628 7.220 1.00 0.00 H new ATOM 362 N ASP A 30 1.530 20.324 5.672 1.00 0.00 N ATOM 363 CA ASP A 30 2.967 20.084 5.616 1.00 0.00 C ATOM 364 C ASP A 30 3.275 18.796 4.859 1.00 0.00 C ATOM 365 O ASP A 30 3.425 17.731 5.460 1.00 0.00 O ATOM 366 CB ASP A 30 3.548 20.010 7.030 1.00 0.00 C ATOM 367 CG ASP A 30 4.901 20.685 7.135 1.00 0.00 C ATOM 368 OD1 ASP A 30 5.901 20.085 6.688 1.00 0.00 O ATOM 369 OD2 ASP A 30 4.961 21.815 7.665 1.00 0.00 O ATOM 0 H ASP A 30 1.231 21.195 5.234 1.00 0.00 H new ATOM 0 HA ASP A 30 3.429 20.916 5.084 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.856 20.479 7.729 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.642 18.965 7.327 1.00 0.00 H new ATOM 374 N SER A 31 3.367 18.899 3.538 1.00 0.00 N ATOM 375 CA SER A 31 3.656 17.742 2.699 1.00 0.00 C ATOM 376 C SER A 31 5.098 17.776 2.204 1.00 0.00 C ATOM 377 O SER A 31 5.602 18.825 1.800 1.00 0.00 O ATOM 378 CB SER A 31 2.697 17.697 1.509 1.00 0.00 C ATOM 379 OG SER A 31 2.502 18.989 0.959 1.00 0.00 O ATOM 0 H SER A 31 3.246 19.772 3.025 1.00 0.00 H new ATOM 0 HA SER A 31 3.519 16.844 3.301 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.093 17.029 0.744 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.739 17.285 1.826 1.00 0.00 H new ATOM 0 HG SER A 31 1.543 19.154 0.843 1.00 0.00 H new ATOM 385 N LYS A 32 5.758 16.623 2.237 1.00 0.00 N ATOM 386 CA LYS A 32 7.143 16.520 1.792 1.00 0.00 C ATOM 387 C LYS A 32 7.612 15.069 1.805 1.00 0.00 C ATOM 388 O LYS A 32 8.767 14.783 2.122 1.00 0.00 O ATOM 389 CB LYS A 32 8.050 17.371 2.681 1.00 0.00 C ATOM 390 CG LYS A 32 8.017 16.970 4.147 1.00 0.00 C ATOM 391 CD LYS A 32 9.035 17.751 4.961 1.00 0.00 C ATOM 392 CE LYS A 32 9.685 16.880 6.024 1.00 0.00 C ATOM 393 NZ LYS A 32 9.088 17.105 7.370 1.00 0.00 N ATOM 0 H LYS A 32 5.356 15.746 2.568 1.00 0.00 H new ATOM 0 HA LYS A 32 7.199 16.891 0.768 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.074 17.298 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.754 18.416 2.592 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.019 17.141 4.550 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.218 15.903 4.238 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.802 18.152 4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.547 18.603 5.435 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.576 15.831 5.750 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.754 17.090 6.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.559 16.492 8.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.214 18.100 7.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.073 16.880 7.342 1.00 0.00 H new ATOM 407 N ASN A 33 6.710 14.158 1.458 1.00 0.00 N ATOM 408 CA ASN A 33 7.032 12.736 1.429 1.00 0.00 C ATOM 409 C ASN A 33 6.039 11.971 0.559 1.00 0.00 C ATOM 410 O ASN A 33 5.032 12.525 0.116 1.00 0.00 O ATOM 411 CB ASN A 33 7.032 12.163 2.847 1.00 0.00 C ATOM 412 CG ASN A 33 8.075 11.077 3.033 1.00 0.00 C ATOM 413 OD1 ASN A 33 7.799 9.895 2.832 1.00 0.00 O ATOM 414 ND2 ASN A 33 9.281 11.477 3.418 1.00 0.00 N ATOM 0 H ASN A 33 5.750 14.379 1.193 1.00 0.00 H new ATOM 0 HA ASN A 33 8.027 12.623 0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.217 12.966 3.560 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.046 11.758 3.072 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.024 10.793 3.559 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.464 12.468 3.573 1.00 0.00 H new ATOM 421 N VAL A 34 6.329 10.697 0.317 1.00 0.00 N ATOM 422 CA VAL A 34 5.462 9.858 -0.500 1.00 0.00 C ATOM 423 C VAL A 34 5.282 8.478 0.127 1.00 0.00 C ATOM 424 O VAL A 34 6.202 7.939 0.741 1.00 0.00 O ATOM 425 CB VAL A 34 6.021 9.696 -1.929 1.00 0.00 C ATOM 426 CG1 VAL A 34 7.385 9.026 -1.899 1.00 0.00 C ATOM 427 CG2 VAL A 34 5.050 8.911 -2.799 1.00 0.00 C ATOM 0 H VAL A 34 7.158 10.223 0.675 1.00 0.00 H new ATOM 0 HA VAL A 34 4.495 10.357 -0.552 1.00 0.00 H new ATOM 0 HB VAL A 34 6.141 10.688 -2.365 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.761 8.921 -2.917 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.077 9.635 -1.317 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.296 8.041 -1.442 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.463 8.808 -3.803 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.893 7.922 -2.368 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.098 9.440 -2.851 1.00 0.00 H new ATOM 437 N ARG A 35 4.089 7.913 -0.032 1.00 0.00 N ATOM 438 CA ARG A 35 3.787 6.597 0.519 1.00 0.00 C ATOM 439 C ARG A 35 3.392 5.622 -0.586 1.00 0.00 C ATOM 440 O ARG A 35 2.427 5.854 -1.316 1.00 0.00 O ATOM 441 CB ARG A 35 2.663 6.697 1.551 1.00 0.00 C ATOM 442 CG ARG A 35 2.314 5.368 2.201 1.00 0.00 C ATOM 443 CD ARG A 35 0.916 5.386 2.799 1.00 0.00 C ATOM 444 NE ARG A 35 0.931 5.102 4.232 1.00 0.00 N ATOM 445 CZ ARG A 35 -0.074 5.392 5.055 1.00 0.00 C ATOM 446 NH1 ARG A 35 -1.174 5.973 4.593 1.00 0.00 N ATOM 447 NH2 ARG A 35 0.020 5.099 6.345 1.00 0.00 N ATOM 0 H ARG A 35 3.316 8.346 -0.538 1.00 0.00 H new ATOM 0 HA ARG A 35 4.686 6.221 1.007 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.955 7.406 2.326 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.773 7.101 1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.383 4.571 1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.041 5.142 2.981 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.461 6.361 2.627 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.294 4.650 2.290 1.00 0.00 H new ATOM 0 HE ARG A 35 1.760 4.656 4.625 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.253 6.200 3.602 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.940 6.193 5.229 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.862 4.652 6.706 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.750 5.321 6.976 1.00 0.00 H new ATOM 461 N LYS A 36 4.143 4.532 -0.703 1.00 0.00 N ATOM 462 CA LYS A 36 3.870 3.521 -1.718 1.00 0.00 C ATOM 463 C LYS A 36 3.383 2.225 -1.079 1.00 0.00 C ATOM 464 O LYS A 36 3.506 2.035 0.131 1.00 0.00 O ATOM 465 CB LYS A 36 5.126 3.253 -2.550 1.00 0.00 C ATOM 466 CG LYS A 36 4.833 2.667 -3.922 1.00 0.00 C ATOM 467 CD LYS A 36 5.650 3.350 -5.007 1.00 0.00 C ATOM 468 CE LYS A 36 5.836 2.447 -6.217 1.00 0.00 C ATOM 469 NZ LYS A 36 4.615 2.400 -7.067 1.00 0.00 N ATOM 0 H LYS A 36 4.945 4.326 -0.108 1.00 0.00 H new ATOM 0 HA LYS A 36 3.083 3.900 -2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.677 4.186 -2.672 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.775 2.569 -2.003 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.053 1.600 -3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.771 2.772 -4.144 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.154 4.271 -5.312 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.625 3.630 -4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.678 2.804 -6.810 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.085 1.440 -5.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.782 1.774 -7.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.817 2.036 -6.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.391 3.357 -7.407 1.00 0.00 H new ATOM 483 N PHE A 37 2.830 1.336 -1.898 1.00 0.00 N ATOM 484 CA PHE A 37 2.326 0.056 -1.410 1.00 0.00 C ATOM 485 C PHE A 37 2.758 -1.081 -2.330 1.00 0.00 C ATOM 486 O PHE A 37 2.461 -1.074 -3.525 1.00 0.00 O ATOM 487 CB PHE A 37 0.801 0.093 -1.302 1.00 0.00 C ATOM 488 CG PHE A 37 0.307 0.589 0.028 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.344 -0.228 1.145 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.194 1.875 0.158 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.109 0.226 2.370 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.649 2.335 1.379 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.607 1.511 2.487 1.00 0.00 C ATOM 0 H PHE A 37 2.719 1.478 -2.902 1.00 0.00 H new ATOM 0 HA PHE A 37 2.747 -0.122 -0.420 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.404 0.733 -2.090 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.408 -0.908 -1.476 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.731 -1.232 1.059 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.229 2.524 -0.704 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.074 -0.421 3.234 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.038 3.339 1.467 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.962 1.869 3.442 1.00 0.00 H new ATOM 503 N ILE A 38 3.466 -2.055 -1.766 1.00 0.00 N ATOM 504 CA ILE A 38 3.945 -3.197 -2.534 1.00 0.00 C ATOM 505 C ILE A 38 3.251 -4.483 -2.101 1.00 0.00 C ATOM 506 O ILE A 38 2.767 -4.588 -0.974 1.00 0.00 O ATOM 507 CB ILE A 38 5.465 -3.373 -2.369 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.820 -3.505 -0.887 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.207 -2.205 -3.000 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.661 -4.720 -0.570 1.00 0.00 C ATOM 0 H ILE A 38 3.720 -2.075 -0.778 1.00 0.00 H new ATOM 0 HA ILE A 38 3.713 -2.998 -3.580 1.00 0.00 H new ATOM 0 HB ILE A 38 5.772 -4.285 -2.881 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.356 -2.610 -0.570 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.900 -3.549 -0.304 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.281 -2.345 -2.874 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.970 -2.154 -4.063 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.903 -1.277 -2.516 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.873 -4.747 0.499 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.119 -5.622 -0.855 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.598 -4.669 -1.125 1.00 0.00 H new ATOM 522 N CYS A 39 3.212 -5.461 -2.999 1.00 0.00 N ATOM 523 CA CYS A 39 2.584 -6.744 -2.706 1.00 0.00 C ATOM 524 C CYS A 39 3.642 -7.813 -2.444 1.00 0.00 C ATOM 525 O CYS A 39 4.230 -8.358 -3.377 1.00 0.00 O ATOM 526 CB CYS A 39 1.679 -7.171 -3.866 1.00 0.00 C ATOM 527 SG CYS A 39 -0.080 -7.329 -3.417 1.00 0.00 S ATOM 0 H CYS A 39 3.608 -5.390 -3.936 1.00 0.00 H new ATOM 0 HA CYS A 39 1.976 -6.631 -1.809 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.773 -6.444 -4.673 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.031 -8.126 -4.255 1.00 0.00 H new ATOM 532 N ASP A 40 3.879 -8.104 -1.170 1.00 0.00 N ATOM 533 CA ASP A 40 4.868 -9.104 -0.787 1.00 0.00 C ATOM 534 C ASP A 40 4.215 -10.469 -0.593 1.00 0.00 C ATOM 535 O ASP A 40 3.120 -10.569 -0.039 1.00 0.00 O ATOM 536 CB ASP A 40 5.585 -8.680 0.495 1.00 0.00 C ATOM 537 CG ASP A 40 6.955 -8.088 0.222 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.619 -8.542 -0.733 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.362 -7.168 0.963 1.00 0.00 O ATOM 0 H ASP A 40 3.400 -7.662 -0.385 1.00 0.00 H new ATOM 0 HA ASP A 40 5.598 -9.183 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.975 -7.948 1.024 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.689 -9.543 1.152 1.00 0.00 H new ATOM 544 N ARG A 41 4.894 -11.515 -1.053 1.00 0.00 N ATOM 545 CA ARG A 41 4.383 -12.875 -0.932 1.00 0.00 C ATOM 546 C ARG A 41 5.438 -13.806 -0.339 1.00 0.00 C ATOM 547 O ARG A 41 5.396 -15.018 -0.549 1.00 0.00 O ATOM 548 CB ARG A 41 3.938 -13.396 -2.300 1.00 0.00 C ATOM 549 CG ARG A 41 2.451 -13.213 -2.565 1.00 0.00 C ATOM 550 CD ARG A 41 2.183 -12.872 -4.021 1.00 0.00 C ATOM 551 NE ARG A 41 2.457 -14.000 -4.908 1.00 0.00 N ATOM 552 CZ ARG A 41 1.981 -14.102 -6.148 1.00 0.00 C ATOM 553 NH1 ARG A 41 1.209 -13.147 -6.650 1.00 0.00 N ATOM 554 NH2 ARG A 41 2.279 -15.162 -6.886 1.00 0.00 N ATOM 0 H ARG A 41 5.801 -11.446 -1.514 1.00 0.00 H new ATOM 0 HA ARG A 41 3.525 -12.855 -0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.503 -12.882 -3.077 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.185 -14.455 -2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.918 -14.126 -2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.061 -12.420 -1.927 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.143 -12.565 -4.136 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.800 -12.023 -4.314 1.00 0.00 H new ATOM 0 HE ARG A 41 3.048 -14.754 -4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.977 -12.329 -6.086 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.847 -13.230 -7.600 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.872 -15.899 -6.504 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.915 -15.241 -7.836 1.00 0.00 H new ATOM 568 N ASP A 42 6.380 -13.232 0.401 1.00 0.00 N ATOM 569 CA ASP A 42 7.444 -14.012 1.024 1.00 0.00 C ATOM 570 C ASP A 42 6.912 -14.807 2.212 1.00 0.00 C ATOM 571 O ASP A 42 6.991 -16.035 2.235 1.00 0.00 O ATOM 572 CB ASP A 42 8.578 -13.092 1.479 1.00 0.00 C ATOM 573 CG ASP A 42 9.800 -13.865 1.936 1.00 0.00 C ATOM 574 OD1 ASP A 42 9.822 -14.304 3.105 1.00 0.00 O ATOM 575 OD2 ASP A 42 10.736 -14.033 1.125 1.00 0.00 O ATOM 0 H ASP A 42 6.429 -12.230 0.584 1.00 0.00 H new ATOM 0 HA ASP A 42 7.828 -14.713 0.283 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.856 -12.429 0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.225 -12.460 2.294 1.00 0.00 H new ATOM 580 N GLY A 43 6.367 -14.099 3.195 1.00 0.00 N ATOM 581 CA GLY A 43 5.828 -14.756 4.372 1.00 0.00 C ATOM 582 C GLY A 43 4.387 -15.184 4.186 1.00 0.00 C ATOM 583 O GLY A 43 4.114 -16.236 3.608 1.00 0.00 O ATOM 0 H GLY A 43 6.289 -13.082 3.198 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.436 -15.629 4.607 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.896 -14.081 5.225 1.00 0.00 H new ATOM 587 N GLU A 44 3.460 -14.367 4.678 1.00 0.00 N ATOM 588 CA GLU A 44 2.038 -14.667 4.562 1.00 0.00 C ATOM 589 C GLU A 44 1.518 -14.304 3.175 1.00 0.00 C ATOM 590 O GLU A 44 0.968 -15.147 2.467 1.00 0.00 O ATOM 591 CB GLU A 44 1.247 -13.910 5.629 1.00 0.00 C ATOM 592 CG GLU A 44 -0.089 -14.553 5.967 1.00 0.00 C ATOM 593 CD GLU A 44 -0.820 -13.831 7.082 1.00 0.00 C ATOM 594 OE1 GLU A 44 -0.549 -14.133 8.263 1.00 0.00 O ATOM 595 OE2 GLU A 44 -1.662 -12.962 6.774 1.00 0.00 O ATOM 0 H GLU A 44 3.669 -13.493 5.160 1.00 0.00 H new ATOM 0 HA GLU A 44 1.905 -15.738 4.713 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.848 -13.843 6.536 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.073 -12.890 5.285 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.717 -14.567 5.076 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.075 -15.591 6.258 1.00 0.00 H new ATOM 602 N GLY A 45 1.700 -13.044 2.791 1.00 0.00 N ATOM 603 CA GLY A 45 1.246 -12.593 1.489 1.00 0.00 C ATOM 604 C GLY A 45 0.231 -11.471 1.583 1.00 0.00 C ATOM 605 O GLY A 45 -0.976 -11.714 1.549 1.00 0.00 O ATOM 0 H GLY A 45 2.154 -12.328 3.358 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.103 -12.255 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.806 -13.432 0.951 1.00 0.00 H new ATOM 609 N VAL A 46 0.717 -10.239 1.697 1.00 0.00 N ATOM 610 CA VAL A 46 -0.164 -9.080 1.793 1.00 0.00 C ATOM 611 C VAL A 46 0.493 -7.834 1.211 1.00 0.00 C ATOM 612 O VAL A 46 1.712 -7.777 1.054 1.00 0.00 O ATOM 613 CB VAL A 46 -0.566 -8.787 3.252 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.486 -9.873 3.789 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.669 -8.640 4.128 1.00 0.00 C ATOM 0 H VAL A 46 1.712 -10.018 1.725 1.00 0.00 H new ATOM 0 HA VAL A 46 -1.057 -9.326 1.218 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.112 -7.844 3.273 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.756 -9.644 4.820 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.388 -9.920 3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.974 -10.834 3.753 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.365 -8.433 5.154 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.247 -9.564 4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.281 -7.817 3.759 1.00 0.00 H new ATOM 625 N CYS A 47 -0.326 -6.834 0.902 1.00 0.00 N ATOM 626 CA CYS A 47 0.171 -5.583 0.348 1.00 0.00 C ATOM 627 C CYS A 47 0.400 -4.563 1.458 1.00 0.00 C ATOM 628 O CYS A 47 -0.554 -4.030 2.026 1.00 0.00 O ATOM 629 CB CYS A 47 -0.817 -5.024 -0.679 1.00 0.00 C ATOM 630 SG CYS A 47 -0.260 -3.490 -1.489 1.00 0.00 S ATOM 0 H CYS A 47 -1.338 -6.867 1.027 1.00 0.00 H new ATOM 0 HA CYS A 47 1.121 -5.781 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.997 -5.781 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.770 -4.836 -0.185 1.00 0.00 H new ATOM 635 N VAL A 48 1.667 -4.306 1.770 1.00 0.00 N ATOM 636 CA VAL A 48 2.020 -3.357 2.820 1.00 0.00 C ATOM 637 C VAL A 48 2.727 -2.130 2.249 1.00 0.00 C ATOM 638 O VAL A 48 3.212 -2.152 1.119 1.00 0.00 O ATOM 639 CB VAL A 48 2.927 -4.011 3.879 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.168 -5.084 4.644 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.174 -4.590 3.229 1.00 0.00 C ATOM 0 H VAL A 48 2.466 -4.742 1.310 1.00 0.00 H new ATOM 0 HA VAL A 48 1.087 -3.044 3.288 1.00 0.00 H new ATOM 0 HB VAL A 48 3.238 -3.244 4.588 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.825 -5.535 5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.309 -4.636 5.143 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.825 -5.852 3.950 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.803 -5.048 3.992 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.886 -5.344 2.496 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.728 -3.794 2.732 1.00 0.00 H new ATOM 651 N PRO A 49 2.793 -1.036 3.031 1.00 0.00 N ATOM 652 CA PRO A 49 3.442 0.209 2.600 1.00 0.00 C ATOM 653 C PRO A 49 4.901 -0.002 2.210 1.00 0.00 C ATOM 654 O PRO A 49 5.521 -0.991 2.598 1.00 0.00 O ATOM 655 CB PRO A 49 3.348 1.113 3.833 1.00 0.00 C ATOM 656 CG PRO A 49 2.219 0.558 4.631 1.00 0.00 C ATOM 657 CD PRO A 49 2.237 -0.924 4.391 1.00 0.00 C ATOM 0 HA PRO A 49 2.965 0.626 1.713 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.277 1.102 4.403 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.160 2.149 3.550 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.341 0.784 5.690 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.269 0.993 4.320 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.855 -1.443 5.123 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.238 -1.355 4.455 1.00 0.00 H new ATOM 665 N PHE A 50 5.444 0.939 1.443 1.00 0.00 N ATOM 666 CA PHE A 50 6.832 0.860 1.004 1.00 0.00 C ATOM 667 C PHE A 50 7.348 2.229 0.574 1.00 0.00 C ATOM 668 O PHE A 50 6.690 3.248 0.786 1.00 0.00 O ATOM 669 CB PHE A 50 6.968 -0.133 -0.151 1.00 0.00 C ATOM 670 CG PHE A 50 8.134 -1.067 -0.001 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.269 -1.851 1.133 1.00 0.00 C ATOM 672 CD2 PHE A 50 9.095 -1.162 -0.996 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.341 -2.713 1.273 1.00 0.00 C ATOM 674 CE2 PHE A 50 10.169 -2.021 -0.861 1.00 0.00 C ATOM 675 CZ PHE A 50 10.292 -2.798 0.275 1.00 0.00 C ATOM 0 H PHE A 50 4.944 1.764 1.113 1.00 0.00 H new ATOM 0 HA PHE A 50 7.432 0.514 1.846 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.051 -0.718 -0.227 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.072 0.419 -1.085 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.529 -1.788 1.917 1.00 0.00 H new ATOM 0 HD2 PHE A 50 9.003 -0.558 -1.886 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.435 -3.319 2.162 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.912 -2.085 -1.643 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.130 -3.471 0.382 1.00 0.00 H new ATOM 685 N ASP A 51 8.532 2.244 -0.030 1.00 0.00 N ATOM 686 CA ASP A 51 9.140 3.486 -0.492 1.00 0.00 C ATOM 687 C ASP A 51 10.144 3.216 -1.608 1.00 0.00 C ATOM 688 O ASP A 51 10.153 3.902 -2.629 1.00 0.00 O ATOM 689 CB ASP A 51 9.829 4.203 0.669 1.00 0.00 C ATOM 690 CG ASP A 51 10.402 5.547 0.261 1.00 0.00 C ATOM 691 OD1 ASP A 51 11.199 5.585 -0.700 1.00 0.00 O ATOM 692 OD2 ASP A 51 10.054 6.560 0.902 1.00 0.00 O ATOM 0 H ASP A 51 9.090 1.409 -0.211 1.00 0.00 H new ATOM 0 HA ASP A 51 8.350 4.125 -0.886 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.114 4.347 1.479 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.629 3.573 1.058 1.00 0.00 H new ATOM 697 N GLY A 52 10.990 2.210 -1.405 1.00 0.00 N ATOM 698 CA GLY A 52 11.986 1.867 -2.402 1.00 0.00 C ATOM 699 C GLY A 52 11.656 0.580 -3.134 1.00 0.00 C ATOM 700 O GLY A 52 10.486 0.269 -3.360 1.00 0.00 O ATOM 0 H GLY A 52 11.003 1.627 -0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.069 2.680 -3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 52 12.959 1.768 -1.920 1.00 0.00 H new