USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 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 -36:sc= -0.402 USER MOD Single : A 10 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.024) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0154 X(o=-0.015,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.122 K(o=-0.12,f=-1.6!) USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00544) USER MOD Single : A 23 SER OG : rot 97:sc= -1.4 USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.223 (180deg=-0.749) USER MOD Single : A 25 THR OG1 : rot 27:sc= 0.79 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.169) USER MOD Single : A 33 ASN : amide:sc= -0.325 X(o=-0.33,f=-0.32) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.746 -0.362 -8.021 1.00 0.00 N ATOM 2 CA THR A 6 -9.999 -1.561 -7.560 1.00 0.00 C ATOM 3 C THR A 6 -8.634 -1.177 -6.996 1.00 0.00 C ATOM 4 O THR A 6 -7.665 -1.925 -7.125 1.00 0.00 O ATOM 5 CB THR A 6 -9.832 -2.517 -8.744 1.00 0.00 C ATOM 6 OG1 THR A 6 -9.228 -3.729 -8.331 1.00 0.00 O ATOM 7 CG2 THR A 6 -8.990 -1.942 -9.863 1.00 0.00 C ATOM 0 HA THR A 6 -10.559 -2.047 -6.761 1.00 0.00 H new ATOM 0 HB THR A 6 -10.841 -2.688 -9.120 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.563 -3.543 -7.636 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.911 -2.670 -10.670 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.457 -1.032 -10.239 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.994 -1.709 -9.486 1.00 0.00 H new ATOM 15 N CYS A 7 -8.566 -0.007 -6.368 1.00 0.00 N ATOM 16 CA CYS A 7 -7.321 0.477 -5.784 1.00 0.00 C ATOM 17 C CYS A 7 -7.242 0.126 -4.306 1.00 0.00 C ATOM 18 O CYS A 7 -8.195 0.327 -3.551 1.00 0.00 O ATOM 19 CB CYS A 7 -7.195 1.990 -5.976 1.00 0.00 C ATOM 20 SG CYS A 7 -6.102 2.474 -7.352 1.00 0.00 S ATOM 0 H CYS A 7 -9.359 0.623 -6.251 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.493 -0.013 -6.297 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.187 2.408 -6.149 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.819 2.433 -5.054 1.00 0.00 H new ATOM 25 N ILE A 8 -6.097 -0.407 -3.908 1.00 0.00 N ATOM 26 CA ILE A 8 -5.865 -0.805 -2.536 1.00 0.00 C ATOM 27 C ILE A 8 -5.515 0.400 -1.662 1.00 0.00 C ATOM 28 O ILE A 8 -5.248 1.490 -2.168 1.00 0.00 O ATOM 29 CB ILE A 8 -4.736 -1.861 -2.483 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.221 -3.119 -1.770 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.480 -1.308 -1.825 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.121 -4.365 -2.621 1.00 0.00 C ATOM 0 H ILE A 8 -5.306 -0.574 -4.530 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.783 -1.242 -2.143 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.472 -2.123 -3.508 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.637 -3.261 -0.861 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.258 -2.978 -1.465 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.710 -2.079 -1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.120 -0.449 -2.392 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.709 -0.999 -0.805 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.482 -5.223 -2.054 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.727 -4.242 -3.518 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.082 -4.529 -2.905 1.00 0.00 H new ATOM 44 N GLY A 9 -5.521 0.193 -0.349 1.00 0.00 N ATOM 45 CA GLY A 9 -5.203 1.268 0.574 1.00 0.00 C ATOM 46 C GLY A 9 -3.891 1.044 1.300 1.00 0.00 C ATOM 47 O GLY A 9 -2.865 1.616 0.931 1.00 0.00 O ATOM 0 H GLY A 9 -5.740 -0.700 0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.155 2.209 0.027 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.006 1.364 1.304 1.00 0.00 H new ATOM 51 N HIS A 10 -3.924 0.211 2.336 1.00 0.00 N ATOM 52 CA HIS A 10 -2.727 -0.085 3.116 1.00 0.00 C ATOM 53 C HIS A 10 -2.908 -1.363 3.929 1.00 0.00 C ATOM 54 O HIS A 10 -3.920 -1.542 4.607 1.00 0.00 O ATOM 55 CB HIS A 10 -2.402 1.083 4.050 1.00 0.00 C ATOM 56 CG HIS A 10 -3.526 1.442 4.971 1.00 0.00 C ATOM 57 ND1 HIS A 10 -4.491 2.375 4.655 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.835 0.989 6.210 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.345 2.480 5.658 1.00 0.00 C ATOM 60 NE2 HIS A 10 -4.969 1.649 6.613 1.00 0.00 N ATOM 0 H HIS A 10 -4.765 -0.270 2.654 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.899 -0.231 2.422 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.523 0.830 4.643 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.141 1.955 3.451 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.291 0.247 6.775 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.204 3.134 5.691 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.445 1.519 7.506 1.00 0.00 H new ATOM 69 N TYR A 11 -1.921 -2.251 3.856 1.00 0.00 N ATOM 70 CA TYR A 11 -1.972 -3.512 4.586 1.00 0.00 C ATOM 71 C TYR A 11 -3.171 -4.344 4.147 1.00 0.00 C ATOM 72 O TYR A 11 -4.093 -4.587 4.926 1.00 0.00 O ATOM 73 CB TYR A 11 -2.033 -3.252 6.091 1.00 0.00 C ATOM 74 CG TYR A 11 -0.727 -2.759 6.669 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.345 -1.431 6.534 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.125 -3.621 7.346 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.849 -0.975 7.059 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.321 -3.174 7.874 1.00 0.00 C ATOM 79 CZ TYR A 11 1.678 -1.850 7.728 1.00 0.00 C ATOM 80 OH TYR A 11 2.868 -1.400 8.251 1.00 0.00 O ATOM 0 H TYR A 11 -1.077 -2.120 3.299 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.065 -4.073 4.362 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.812 -2.517 6.294 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.323 -4.172 6.599 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.992 -0.743 6.010 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.152 -4.658 7.462 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.131 0.061 6.946 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.973 -3.858 8.398 1.00 0.00 H new ATOM 0 HH TYR A 11 3.333 -2.142 8.692 1.00 0.00 H new ATOM 90 N GLN A 12 -3.152 -4.777 2.891 1.00 0.00 N ATOM 91 CA GLN A 12 -4.239 -5.583 2.345 1.00 0.00 C ATOM 92 C GLN A 12 -3.720 -6.921 1.831 1.00 0.00 C ATOM 93 O GLN A 12 -2.634 -6.996 1.261 1.00 0.00 O ATOM 94 CB GLN A 12 -4.941 -4.829 1.214 1.00 0.00 C ATOM 95 CG GLN A 12 -5.558 -3.511 1.653 1.00 0.00 C ATOM 96 CD GLN A 12 -7.021 -3.651 2.030 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.386 -3.540 3.200 1.00 0.00 O ATOM 98 NE2 GLN A 12 -7.866 -3.897 1.037 1.00 0.00 N ATOM 0 H GLN A 12 -2.397 -4.584 2.232 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.953 -5.774 3.146 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.223 -4.637 0.416 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.721 -5.464 0.795 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.002 -3.120 2.505 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.462 -2.783 0.848 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.519 -3.981 0.081 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.862 -4.002 1.229 1.00 0.00 H new ATOM 107 N LYS A 13 -4.501 -7.975 2.036 1.00 0.00 N ATOM 108 CA LYS A 13 -4.112 -9.308 1.591 1.00 0.00 C ATOM 109 C LYS A 13 -4.380 -9.482 0.100 1.00 0.00 C ATOM 110 O LYS A 13 -5.525 -9.432 -0.346 1.00 0.00 O ATOM 111 CB LYS A 13 -4.865 -10.377 2.385 1.00 0.00 C ATOM 112 CG LYS A 13 -6.363 -10.133 2.467 1.00 0.00 C ATOM 113 CD LYS A 13 -7.102 -11.370 2.951 1.00 0.00 C ATOM 114 CE LYS A 13 -8.585 -11.095 3.140 1.00 0.00 C ATOM 115 NZ LYS A 13 -9.308 -11.036 1.840 1.00 0.00 N ATOM 0 H LYS A 13 -5.405 -7.933 2.506 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.043 -9.424 1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.689 -11.350 1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.457 -10.422 3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.561 -9.301 3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.740 -9.843 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.970 -12.179 2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.670 -11.707 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.022 -11.875 3.764 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.715 -10.152 3.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.316 -10.847 2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.908 -10.275 1.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.206 -11.945 1.344 1.00 0.00 H new ATOM 129 N CYS A 14 -3.312 -9.683 -0.666 1.00 0.00 N ATOM 130 CA CYS A 14 -3.429 -9.863 -2.108 1.00 0.00 C ATOM 131 C CYS A 14 -3.067 -11.288 -2.517 1.00 0.00 C ATOM 132 O CYS A 14 -2.676 -11.535 -3.657 1.00 0.00 O ATOM 133 CB CYS A 14 -2.528 -8.867 -2.841 1.00 0.00 C ATOM 134 SG CYS A 14 -0.791 -8.893 -2.294 1.00 0.00 S ATOM 0 H CYS A 14 -2.356 -9.725 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.467 -9.680 -2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.564 -9.079 -3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.927 -7.862 -2.702 1.00 0.00 H new ATOM 139 N VAL A 15 -3.201 -12.222 -1.580 1.00 0.00 N ATOM 140 CA VAL A 15 -2.889 -13.621 -1.849 1.00 0.00 C ATOM 141 C VAL A 15 -3.999 -14.284 -2.657 1.00 0.00 C ATOM 142 O VAL A 15 -3.758 -14.823 -3.737 1.00 0.00 O ATOM 143 CB VAL A 15 -2.677 -14.411 -0.544 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.196 -15.823 -0.843 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.695 -13.686 0.366 1.00 0.00 C ATOM 0 H VAL A 15 -3.523 -12.036 -0.630 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.964 -13.634 -2.426 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.633 -14.482 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.052 -16.364 0.092 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.939 -16.339 -1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.251 -15.778 -1.385 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.558 -14.259 1.283 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.737 -13.581 -0.143 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.086 -12.698 0.610 1.00 0.00 H new ATOM 155 N ASN A 16 -5.218 -14.239 -2.128 1.00 0.00 N ATOM 156 CA ASN A 16 -6.366 -14.835 -2.800 1.00 0.00 C ATOM 157 C ASN A 16 -7.199 -13.767 -3.502 1.00 0.00 C ATOM 158 O ASN A 16 -8.417 -13.899 -3.629 1.00 0.00 O ATOM 159 CB ASN A 16 -7.233 -15.597 -1.797 1.00 0.00 C ATOM 160 CG ASN A 16 -7.811 -16.871 -2.383 1.00 0.00 C ATOM 161 OD1 ASN A 16 -7.749 -17.095 -3.592 1.00 0.00 O ATOM 162 ND2 ASN A 16 -8.379 -17.713 -1.528 1.00 0.00 N ATOM 0 H ASN A 16 -5.436 -13.796 -1.236 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.994 -15.533 -3.550 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.637 -15.842 -0.918 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.046 -14.953 -1.461 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.786 -18.585 -1.865 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.408 -17.488 -0.534 1.00 0.00 H new ATOM 169 N ALA A 17 -6.535 -12.709 -3.956 1.00 0.00 N ATOM 170 CA ALA A 17 -7.213 -11.618 -4.644 1.00 0.00 C ATOM 171 C ALA A 17 -6.225 -10.770 -5.438 1.00 0.00 C ATOM 172 O ALA A 17 -5.343 -10.129 -4.867 1.00 0.00 O ATOM 173 CB ALA A 17 -7.971 -10.754 -3.647 1.00 0.00 C ATOM 0 H ALA A 17 -5.527 -12.585 -3.859 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.925 -12.052 -5.346 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.472 -9.943 -4.176 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.712 -11.362 -3.128 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.272 -10.337 -2.922 1.00 0.00 H new ATOM 179 N ASP A 18 -6.378 -10.772 -6.758 1.00 0.00 N ATOM 180 CA ASP A 18 -5.499 -10.004 -7.632 1.00 0.00 C ATOM 181 C ASP A 18 -5.992 -8.567 -7.775 1.00 0.00 C ATOM 182 O ASP A 18 -6.921 -8.291 -8.534 1.00 0.00 O ATOM 183 CB ASP A 18 -5.408 -10.667 -9.008 1.00 0.00 C ATOM 184 CG ASP A 18 -4.023 -11.212 -9.298 1.00 0.00 C ATOM 185 OD1 ASP A 18 -3.737 -12.355 -8.884 1.00 0.00 O ATOM 186 OD2 ASP A 18 -3.225 -10.496 -9.939 1.00 0.00 O ATOM 0 H ASP A 18 -7.103 -11.297 -7.246 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.507 -9.983 -7.181 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.134 -11.478 -9.066 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.678 -9.942 -9.776 1.00 0.00 H new ATOM 191 N LYS A 19 -5.363 -7.654 -7.039 1.00 0.00 N ATOM 192 CA LYS A 19 -5.739 -6.246 -7.086 1.00 0.00 C ATOM 193 C LYS A 19 -4.503 -5.351 -7.009 1.00 0.00 C ATOM 194 O LYS A 19 -3.549 -5.657 -6.292 1.00 0.00 O ATOM 195 CB LYS A 19 -6.696 -5.913 -5.939 1.00 0.00 C ATOM 196 CG LYS A 19 -8.162 -6.084 -6.301 1.00 0.00 C ATOM 197 CD LYS A 19 -9.069 -5.740 -5.131 1.00 0.00 C ATOM 198 CE LYS A 19 -9.558 -6.989 -4.416 1.00 0.00 C ATOM 199 NZ LYS A 19 -8.663 -7.370 -3.288 1.00 0.00 N ATOM 0 H LYS A 19 -4.592 -7.865 -6.405 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.242 -6.061 -8.035 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.464 -6.551 -5.086 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.526 -4.884 -5.622 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.405 -5.446 -7.151 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.343 -7.113 -6.613 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.531 -5.104 -4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.924 -5.167 -5.489 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.566 -6.820 -4.038 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.618 -7.814 -5.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.058 -8.196 -2.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.720 -7.606 -3.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.585 -6.574 -2.623 1.00 0.00 H new ATOM 213 N PRO A 20 -4.500 -4.228 -7.751 1.00 0.00 N ATOM 214 CA PRO A 20 -3.373 -3.292 -7.761 1.00 0.00 C ATOM 215 C PRO A 20 -3.299 -2.458 -6.487 1.00 0.00 C ATOM 216 O PRO A 20 -4.324 -2.078 -5.920 1.00 0.00 O ATOM 217 CB PRO A 20 -3.671 -2.400 -8.966 1.00 0.00 C ATOM 218 CG PRO A 20 -5.154 -2.418 -9.089 1.00 0.00 C ATOM 219 CD PRO A 20 -5.595 -3.785 -8.636 1.00 0.00 C ATOM 0 HA PRO A 20 -2.414 -3.807 -7.818 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.298 -1.387 -8.811 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.194 -2.781 -9.869 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.605 -1.639 -8.474 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.462 -2.230 -10.118 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.547 -3.744 -8.106 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -5.728 -4.463 -9.479 1.00 0.00 H new ATOM 227 N CYS A 21 -2.078 -2.172 -6.043 1.00 0.00 N ATOM 228 CA CYS A 21 -1.869 -1.380 -4.837 1.00 0.00 C ATOM 229 C CYS A 21 -1.716 0.098 -5.178 1.00 0.00 C ATOM 230 O CYS A 21 -0.657 0.535 -5.629 1.00 0.00 O ATOM 231 CB CYS A 21 -0.632 -1.874 -4.085 1.00 0.00 C ATOM 232 SG CYS A 21 -0.810 -3.546 -3.380 1.00 0.00 S ATOM 0 H CYS A 21 -1.219 -2.477 -6.501 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.744 -1.498 -4.198 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.220 -1.866 -4.764 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.405 -1.174 -3.281 1.00 0.00 H new ATOM 237 N CYS A 22 -2.780 0.863 -4.959 1.00 0.00 N ATOM 238 CA CYS A 22 -2.766 2.293 -5.244 1.00 0.00 C ATOM 239 C CYS A 22 -1.764 3.017 -4.350 1.00 0.00 C ATOM 240 O CYS A 22 -1.452 2.560 -3.250 1.00 0.00 O ATOM 241 CB CYS A 22 -4.165 2.884 -5.051 1.00 0.00 C ATOM 242 SG CYS A 22 -4.801 3.782 -6.504 1.00 0.00 S ATOM 0 H CYS A 22 -3.663 0.516 -4.585 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.461 2.430 -6.281 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.857 2.079 -4.804 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.147 3.562 -4.198 1.00 0.00 H new ATOM 247 N SER A 23 -1.266 4.153 -4.829 1.00 0.00 N ATOM 248 CA SER A 23 -0.300 4.943 -4.074 1.00 0.00 C ATOM 249 C SER A 23 -0.936 6.231 -3.562 1.00 0.00 C ATOM 250 O SER A 23 -1.952 6.686 -4.090 1.00 0.00 O ATOM 251 CB SER A 23 0.913 5.271 -4.945 1.00 0.00 C ATOM 252 OG SER A 23 1.490 4.093 -5.482 1.00 0.00 O ATOM 0 H SER A 23 -1.516 4.547 -5.736 1.00 0.00 H new ATOM 0 HA SER A 23 0.026 4.353 -3.217 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.613 5.935 -5.756 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.656 5.806 -4.353 1.00 0.00 H new ATOM 0 HG SER A 23 1.155 3.950 -6.392 1.00 0.00 H new ATOM 258 N LYS A 24 -0.334 6.815 -2.532 1.00 0.00 N ATOM 259 CA LYS A 24 -0.844 8.051 -1.949 1.00 0.00 C ATOM 260 C LYS A 24 0.295 9.012 -1.626 1.00 0.00 C ATOM 261 O LYS A 24 1.074 8.780 -0.701 1.00 0.00 O ATOM 262 CB LYS A 24 -1.647 7.749 -0.682 1.00 0.00 C ATOM 263 CG LYS A 24 -3.011 7.138 -0.960 1.00 0.00 C ATOM 264 CD LYS A 24 -4.135 7.992 -0.391 1.00 0.00 C ATOM 265 CE LYS A 24 -4.154 7.947 1.128 1.00 0.00 C ATOM 266 NZ LYS A 24 -4.113 6.550 1.644 1.00 0.00 N ATOM 0 H LYS A 24 0.507 6.453 -2.083 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.498 8.525 -2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.074 7.068 -0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.779 8.671 -0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.147 7.026 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.058 6.139 -0.527 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.015 9.023 -0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.092 7.642 -0.778 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.302 8.503 1.518 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.053 8.443 1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.397 6.541 2.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.767 5.957 1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.147 6.175 1.555 1.00 0.00 H new ATOM 280 N THR A 25 0.385 10.094 -2.393 1.00 0.00 N ATOM 281 CA THR A 25 1.427 11.092 -2.186 1.00 0.00 C ATOM 282 C THR A 25 1.016 12.092 -1.111 1.00 0.00 C ATOM 283 O THR A 25 0.042 12.828 -1.274 1.00 0.00 O ATOM 284 CB THR A 25 1.724 11.826 -3.495 1.00 0.00 C ATOM 285 OG1 THR A 25 0.619 12.620 -3.887 1.00 0.00 O ATOM 286 CG2 THR A 25 2.052 10.896 -4.642 1.00 0.00 C ATOM 0 H THR A 25 -0.251 10.301 -3.163 1.00 0.00 H new ATOM 0 HA THR A 25 2.328 10.578 -1.852 1.00 0.00 H new ATOM 0 HB THR A 25 2.599 12.442 -3.288 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.104 12.877 -3.094 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.252 11.482 -5.539 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.933 10.305 -4.391 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.208 10.231 -4.824 1.00 0.00 H new ATOM 294 N VAL A 26 1.761 12.111 -0.011 1.00 0.00 N ATOM 295 CA VAL A 26 1.471 13.020 1.092 1.00 0.00 C ATOM 296 C VAL A 26 0.130 12.688 1.737 1.00 0.00 C ATOM 297 O VAL A 26 -0.894 12.613 1.059 1.00 0.00 O ATOM 298 CB VAL A 26 1.453 14.486 0.623 1.00 0.00 C ATOM 299 CG1 VAL A 26 1.349 15.428 1.814 1.00 0.00 C ATOM 300 CG2 VAL A 26 2.690 14.797 -0.205 1.00 0.00 C ATOM 0 H VAL A 26 2.569 11.508 0.141 1.00 0.00 H new ATOM 0 HA VAL A 26 2.267 12.892 1.825 1.00 0.00 H new ATOM 0 HB VAL A 26 0.576 14.636 -0.006 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.338 16.460 1.462 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.430 15.221 2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.205 15.278 2.472 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.660 15.838 -0.528 1.00 0.00 H new ATOM 0 HG22 VAL A 26 3.583 14.630 0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.716 14.147 -1.079 1.00 0.00 H new ATOM 310 N ARG A 27 0.144 12.489 3.051 1.00 0.00 N ATOM 311 CA ARG A 27 -1.072 12.164 3.788 1.00 0.00 C ATOM 312 C ARG A 27 -1.731 13.427 4.335 1.00 0.00 C ATOM 313 O ARG A 27 -2.101 13.489 5.508 1.00 0.00 O ATOM 314 CB ARG A 27 -0.755 11.199 4.933 1.00 0.00 C ATOM 315 CG ARG A 27 -1.992 10.673 5.643 1.00 0.00 C ATOM 316 CD ARG A 27 -1.765 10.551 7.142 1.00 0.00 C ATOM 317 NE ARG A 27 -2.438 9.383 7.705 1.00 0.00 N ATOM 318 CZ ARG A 27 -3.741 9.335 7.970 1.00 0.00 C ATOM 319 NH1 ARG A 27 -4.515 10.385 7.725 1.00 0.00 N ATOM 320 NH2 ARG A 27 -4.272 8.233 8.483 1.00 0.00 N ATOM 0 H ARG A 27 0.984 12.547 3.627 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.768 11.684 3.101 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.185 10.357 4.540 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.117 11.705 5.658 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.833 11.341 5.454 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.261 9.699 5.234 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.696 10.485 7.342 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.127 11.452 7.638 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.876 8.556 7.907 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.112 11.235 7.331 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.513 10.342 7.930 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.682 7.424 8.674 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.271 8.195 8.687 1.00 0.00 H new ATOM 334 N TYR A 28 -1.875 14.432 3.478 1.00 0.00 N ATOM 335 CA TYR A 28 -2.491 15.693 3.875 1.00 0.00 C ATOM 336 C TYR A 28 -1.693 16.361 4.991 1.00 0.00 C ATOM 337 O TYR A 28 -0.970 15.696 5.733 1.00 0.00 O ATOM 338 CB TYR A 28 -3.934 15.459 4.329 1.00 0.00 C ATOM 339 CG TYR A 28 -4.921 16.444 3.744 1.00 0.00 C ATOM 340 CD1 TYR A 28 -5.002 17.744 4.226 1.00 0.00 C ATOM 341 CD2 TYR A 28 -5.771 16.072 2.711 1.00 0.00 C ATOM 342 CE1 TYR A 28 -5.904 18.646 3.694 1.00 0.00 C ATOM 343 CE2 TYR A 28 -6.675 16.969 2.174 1.00 0.00 C ATOM 344 CZ TYR A 28 -6.737 18.254 2.668 1.00 0.00 C ATOM 345 OH TYR A 28 -7.636 19.150 2.136 1.00 0.00 O ATOM 0 H TYR A 28 -1.574 14.398 2.504 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.494 16.356 3.010 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.234 14.449 4.051 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.978 15.517 5.417 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.350 18.055 5.029 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.725 15.066 2.321 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.956 19.653 4.080 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.330 16.664 1.371 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.146 18.716 1.421 1.00 0.00 H new ATOM 355 N GLY A 29 -1.831 17.677 5.103 1.00 0.00 N ATOM 356 CA GLY A 29 -1.117 18.412 6.132 1.00 0.00 C ATOM 357 C GLY A 29 0.306 18.742 5.728 1.00 0.00 C ATOM 358 O GLY A 29 0.540 19.307 4.660 1.00 0.00 O ATOM 0 H GLY A 29 -2.424 18.248 4.501 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.652 19.336 6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.104 17.825 7.050 1.00 0.00 H new ATOM 362 N ASP A 30 1.259 18.389 6.586 1.00 0.00 N ATOM 363 CA ASP A 30 2.667 18.651 6.314 1.00 0.00 C ATOM 364 C ASP A 30 3.122 17.930 5.050 1.00 0.00 C ATOM 365 O ASP A 30 2.674 16.822 4.760 1.00 0.00 O ATOM 366 CB ASP A 30 3.526 18.215 7.502 1.00 0.00 C ATOM 367 CG ASP A 30 4.960 18.696 7.387 1.00 0.00 C ATOM 368 OD1 ASP A 30 5.216 19.879 7.700 1.00 0.00 O ATOM 369 OD2 ASP A 30 5.826 17.892 6.984 1.00 0.00 O ATOM 0 H ASP A 30 1.081 17.921 7.475 1.00 0.00 H new ATOM 0 HA ASP A 30 2.788 19.723 6.160 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.089 18.600 8.423 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.515 17.127 7.575 1.00 0.00 H new ATOM 374 N SER A 31 4.017 18.567 4.301 1.00 0.00 N ATOM 375 CA SER A 31 4.535 17.987 3.068 1.00 0.00 C ATOM 376 C SER A 31 5.430 16.789 3.364 1.00 0.00 C ATOM 377 O SER A 31 6.180 16.788 4.340 1.00 0.00 O ATOM 378 CB SER A 31 5.315 19.036 2.274 1.00 0.00 C ATOM 379 OG SER A 31 5.587 18.583 0.960 1.00 0.00 O ATOM 0 H SER A 31 4.398 19.486 4.527 1.00 0.00 H new ATOM 0 HA SER A 31 3.688 17.647 2.473 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.744 19.963 2.231 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.251 19.262 2.785 1.00 0.00 H new ATOM 0 HG SER A 31 6.085 19.272 0.473 1.00 0.00 H new ATOM 385 N LYS A 32 5.347 15.770 2.515 1.00 0.00 N ATOM 386 CA LYS A 32 6.150 14.565 2.684 1.00 0.00 C ATOM 387 C LYS A 32 6.356 13.857 1.349 1.00 0.00 C ATOM 388 O LYS A 32 5.896 14.327 0.308 1.00 0.00 O ATOM 389 CB LYS A 32 5.481 13.616 3.682 1.00 0.00 C ATOM 390 CG LYS A 32 5.385 14.183 5.089 1.00 0.00 C ATOM 391 CD LYS A 32 4.864 13.147 6.072 1.00 0.00 C ATOM 392 CE LYS A 32 4.503 13.778 7.407 1.00 0.00 C ATOM 393 NZ LYS A 32 5.615 14.607 7.948 1.00 0.00 N ATOM 0 H LYS A 32 4.731 15.755 1.702 1.00 0.00 H new ATOM 0 HA LYS A 32 7.125 14.859 3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.479 13.376 3.327 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.041 12.681 3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.367 14.530 5.411 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.725 15.050 5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.987 12.654 5.652 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.620 12.377 6.225 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.614 14.397 7.287 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.252 12.995 8.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.392 14.894 8.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.495 14.053 7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.736 15.454 7.357 1.00 0.00 H new ATOM 407 N ASN A 33 7.048 12.723 1.386 1.00 0.00 N ATOM 408 CA ASN A 33 7.314 11.950 0.178 1.00 0.00 C ATOM 409 C ASN A 33 6.102 11.106 -0.205 1.00 0.00 C ATOM 410 O ASN A 33 5.054 11.178 0.437 1.00 0.00 O ATOM 411 CB ASN A 33 8.533 11.050 0.381 1.00 0.00 C ATOM 412 CG ASN A 33 8.362 10.099 1.549 1.00 0.00 C ATOM 413 OD1 ASN A 33 7.561 9.165 1.491 1.00 0.00 O ATOM 414 ND2 ASN A 33 9.115 10.331 2.618 1.00 0.00 N ATOM 0 H ASN A 33 7.435 12.319 2.239 1.00 0.00 H new ATOM 0 HA ASN A 33 7.519 12.649 -0.633 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.713 10.476 -0.528 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.415 11.669 0.546 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.043 9.724 3.434 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.766 11.117 2.623 1.00 0.00 H new ATOM 421 N VAL A 34 6.253 10.308 -1.256 1.00 0.00 N ATOM 422 CA VAL A 34 5.172 9.450 -1.726 1.00 0.00 C ATOM 423 C VAL A 34 5.067 8.187 -0.876 1.00 0.00 C ATOM 424 O VAL A 34 6.044 7.756 -0.264 1.00 0.00 O ATOM 425 CB VAL A 34 5.369 9.053 -3.202 1.00 0.00 C ATOM 426 CG1 VAL A 34 6.660 8.266 -3.381 1.00 0.00 C ATOM 427 CG2 VAL A 34 4.176 8.257 -3.709 1.00 0.00 C ATOM 0 H VAL A 34 7.114 10.237 -1.799 1.00 0.00 H new ATOM 0 HA VAL A 34 4.249 10.023 -1.636 1.00 0.00 H new ATOM 0 HB VAL A 34 5.444 9.966 -3.793 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.779 7.996 -4.430 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.505 8.877 -3.065 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.621 7.360 -2.776 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.336 7.987 -4.753 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.063 7.351 -3.113 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.273 8.862 -3.625 1.00 0.00 H new ATOM 437 N ARG A 35 3.876 7.598 -0.840 1.00 0.00 N ATOM 438 CA ARG A 35 3.645 6.386 -0.063 1.00 0.00 C ATOM 439 C ARG A 35 3.248 5.223 -0.965 1.00 0.00 C ATOM 440 O ARG A 35 2.070 5.034 -1.269 1.00 0.00 O ATOM 441 CB ARG A 35 2.557 6.628 0.985 1.00 0.00 C ATOM 442 CG ARG A 35 2.535 5.585 2.091 1.00 0.00 C ATOM 443 CD ARG A 35 3.558 5.898 3.171 1.00 0.00 C ATOM 444 NE ARG A 35 4.773 5.101 3.020 1.00 0.00 N ATOM 445 CZ ARG A 35 5.662 4.911 3.995 1.00 0.00 C ATOM 446 NH1 ARG A 35 5.474 5.460 5.188 1.00 0.00 N ATOM 447 NH2 ARG A 35 6.740 4.172 3.774 1.00 0.00 N ATOM 0 H ARG A 35 3.056 7.941 -1.340 1.00 0.00 H new ATOM 0 HA ARG A 35 4.576 6.127 0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.704 7.613 1.429 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.585 6.643 0.491 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.539 5.542 2.533 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.739 4.601 1.669 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.812 6.957 3.134 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.120 5.709 4.151 1.00 0.00 H new ATOM 0 HE ARG A 35 4.952 4.664 2.116 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.646 6.030 5.362 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.157 5.312 5.931 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.889 3.749 2.858 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.420 4.027 4.520 1.00 0.00 H new ATOM 461 N LYS A 36 4.237 4.442 -1.386 1.00 0.00 N ATOM 462 CA LYS A 36 3.990 3.293 -2.248 1.00 0.00 C ATOM 463 C LYS A 36 3.494 2.104 -1.431 1.00 0.00 C ATOM 464 O LYS A 36 3.583 2.104 -0.205 1.00 0.00 O ATOM 465 CB LYS A 36 5.266 2.913 -3.004 1.00 0.00 C ATOM 466 CG LYS A 36 5.016 2.467 -4.437 1.00 0.00 C ATOM 467 CD LYS A 36 4.548 3.622 -5.307 1.00 0.00 C ATOM 468 CE LYS A 36 4.003 3.130 -6.639 1.00 0.00 C ATOM 469 NZ LYS A 36 5.036 3.168 -7.711 1.00 0.00 N ATOM 0 H LYS A 36 5.218 4.584 -1.144 1.00 0.00 H new ATOM 0 HA LYS A 36 3.219 3.565 -2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.942 3.768 -3.011 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.772 2.111 -2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.931 2.045 -4.852 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.267 1.676 -4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.776 4.185 -4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.378 4.306 -5.483 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.635 2.110 -6.526 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.153 3.745 -6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.624 2.825 -8.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.370 4.145 -7.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.837 2.561 -7.443 1.00 0.00 H new ATOM 483 N PHE A 37 2.971 1.092 -2.116 1.00 0.00 N ATOM 484 CA PHE A 37 2.463 -0.100 -1.446 1.00 0.00 C ATOM 485 C PHE A 37 2.765 -1.353 -2.260 1.00 0.00 C ATOM 486 O PHE A 37 2.138 -1.604 -3.289 1.00 0.00 O ATOM 487 CB PHE A 37 0.956 0.024 -1.215 1.00 0.00 C ATOM 488 CG PHE A 37 0.602 0.851 -0.011 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.599 0.288 1.255 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.274 2.190 -0.147 1.00 0.00 C ATOM 491 CE1 PHE A 37 0.275 1.047 2.364 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.052 2.953 0.958 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.050 2.381 2.215 1.00 0.00 C ATOM 0 H PHE A 37 2.888 1.073 -3.132 1.00 0.00 H new ATOM 0 HA PHE A 37 2.965 -0.187 -0.482 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.496 0.467 -2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.531 -0.973 -1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.852 -0.755 1.377 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.273 2.643 -1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.276 0.597 3.346 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.308 3.995 0.839 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.302 2.976 3.080 1.00 0.00 H new ATOM 503 N ILE A 38 3.732 -2.135 -1.792 1.00 0.00 N ATOM 504 CA ILE A 38 4.125 -3.361 -2.474 1.00 0.00 C ATOM 505 C ILE A 38 3.511 -4.584 -1.801 1.00 0.00 C ATOM 506 O ILE A 38 3.340 -4.613 -0.583 1.00 0.00 O ATOM 507 CB ILE A 38 5.654 -3.514 -2.486 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.193 -3.460 -1.056 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.290 -2.427 -3.339 1.00 0.00 C ATOM 510 CD1 ILE A 38 7.400 -4.338 -0.831 1.00 0.00 C ATOM 0 H ILE A 38 4.259 -1.940 -0.941 1.00 0.00 H new ATOM 0 HA ILE A 38 3.758 -3.293 -3.498 1.00 0.00 H new ATOM 0 HB ILE A 38 5.909 -4.480 -2.921 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.453 -2.430 -0.814 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.403 -3.760 -0.367 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.373 -2.550 -3.337 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.918 -2.502 -4.361 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.035 -1.449 -2.931 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.727 -4.249 0.205 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.140 -5.375 -1.041 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.206 -4.025 -1.494 1.00 0.00 H new ATOM 522 N CYS A 39 3.188 -5.596 -2.600 1.00 0.00 N ATOM 523 CA CYS A 39 2.600 -6.823 -2.078 1.00 0.00 C ATOM 524 C CYS A 39 3.684 -7.762 -1.559 1.00 0.00 C ATOM 525 O CYS A 39 4.347 -8.450 -2.336 1.00 0.00 O ATOM 526 CB CYS A 39 1.774 -7.520 -3.160 1.00 0.00 C ATOM 527 SG CYS A 39 -0.014 -7.182 -3.065 1.00 0.00 S ATOM 0 H CYS A 39 3.324 -5.590 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 39 1.943 -6.561 -1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.140 -7.209 -4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.934 -8.596 -3.087 1.00 0.00 H new ATOM 532 N ASP A 40 3.863 -7.783 -0.242 1.00 0.00 N ATOM 533 CA ASP A 40 4.870 -8.634 0.380 1.00 0.00 C ATOM 534 C ASP A 40 4.316 -10.028 0.651 1.00 0.00 C ATOM 535 O ASP A 40 3.369 -10.192 1.421 1.00 0.00 O ATOM 536 CB ASP A 40 5.363 -8.006 1.684 1.00 0.00 C ATOM 537 CG ASP A 40 6.559 -8.736 2.261 1.00 0.00 C ATOM 538 OD1 ASP A 40 6.758 -9.919 1.913 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.298 -8.125 3.063 1.00 0.00 O ATOM 0 H ASP A 40 3.323 -7.220 0.415 1.00 0.00 H new ATOM 0 HA ASP A 40 5.708 -8.726 -0.311 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.629 -6.964 1.505 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.553 -8.007 2.414 1.00 0.00 H new ATOM 544 N ARG A 41 4.915 -11.032 0.017 1.00 0.00 N ATOM 545 CA ARG A 41 4.483 -12.414 0.190 1.00 0.00 C ATOM 546 C ARG A 41 5.610 -13.273 0.756 1.00 0.00 C ATOM 547 O ARG A 41 5.630 -14.490 0.569 1.00 0.00 O ATOM 548 CB ARG A 41 4.006 -12.991 -1.142 1.00 0.00 C ATOM 549 CG ARG A 41 2.732 -13.812 -1.029 1.00 0.00 C ATOM 550 CD ARG A 41 2.731 -14.979 -2.003 1.00 0.00 C ATOM 551 NE ARG A 41 1.415 -15.193 -2.600 1.00 0.00 N ATOM 552 CZ ARG A 41 1.161 -16.119 -3.522 1.00 0.00 C ATOM 553 NH1 ARG A 41 2.129 -16.919 -3.954 1.00 0.00 N ATOM 554 NH2 ARG A 41 -0.064 -16.245 -4.014 1.00 0.00 N ATOM 0 H ARG A 41 5.702 -10.913 -0.622 1.00 0.00 H new ATOM 0 HA ARG A 41 3.655 -12.422 0.899 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.840 -12.174 -1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.795 -13.616 -1.561 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.629 -14.187 -0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.869 -13.175 -1.223 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.461 -14.794 -2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.045 -15.885 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 41 0.646 -14.598 -2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.073 -16.826 -3.579 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.928 -17.627 -4.661 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.811 -15.633 -3.686 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.259 -16.954 -4.721 1.00 0.00 H new ATOM 568 N ASP A 42 6.545 -12.633 1.449 1.00 0.00 N ATOM 569 CA ASP A 42 7.674 -13.338 2.042 1.00 0.00 C ATOM 570 C ASP A 42 7.266 -14.025 3.342 1.00 0.00 C ATOM 571 O ASP A 42 7.862 -15.025 3.740 1.00 0.00 O ATOM 572 CB ASP A 42 8.827 -12.367 2.304 1.00 0.00 C ATOM 573 CG ASP A 42 9.677 -12.132 1.072 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.232 -13.114 0.536 1.00 0.00 O ATOM 575 OD2 ASP A 42 9.787 -10.964 0.641 1.00 0.00 O ATOM 0 H ASP A 42 6.543 -11.626 1.614 1.00 0.00 H new ATOM 0 HA ASP A 42 8.004 -14.102 1.338 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.425 -11.415 2.651 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.454 -12.759 3.105 1.00 0.00 H new ATOM 580 N GLY A 43 6.247 -13.479 4.002 1.00 0.00 N ATOM 581 CA GLY A 43 5.780 -14.054 5.250 1.00 0.00 C ATOM 582 C GLY A 43 4.319 -14.456 5.197 1.00 0.00 C ATOM 583 O GLY A 43 3.984 -15.626 5.379 1.00 0.00 O ATOM 0 H GLY A 43 5.738 -12.650 3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.385 -14.928 5.492 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.926 -13.333 6.055 1.00 0.00 H new ATOM 587 N GLU A 44 3.447 -13.484 4.948 1.00 0.00 N ATOM 588 CA GLU A 44 2.013 -13.745 4.875 1.00 0.00 C ATOM 589 C GLU A 44 1.489 -13.536 3.457 1.00 0.00 C ATOM 590 O GLU A 44 1.111 -14.491 2.778 1.00 0.00 O ATOM 591 CB GLU A 44 1.259 -12.837 5.850 1.00 0.00 C ATOM 592 CG GLU A 44 -0.204 -13.213 6.023 1.00 0.00 C ATOM 593 CD GLU A 44 -1.138 -12.277 5.281 1.00 0.00 C ATOM 594 OE1 GLU A 44 -1.051 -12.215 4.036 1.00 0.00 O ATOM 595 OE2 GLU A 44 -1.956 -11.606 5.945 1.00 0.00 O ATOM 0 H GLU A 44 3.707 -12.510 4.794 1.00 0.00 H new ATOM 0 HA GLU A 44 1.845 -14.786 5.152 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.752 -12.872 6.822 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.322 -11.807 5.498 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.358 -14.232 5.667 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.455 -13.205 7.084 1.00 0.00 H new ATOM 602 N GLY A 45 1.466 -12.282 3.015 1.00 0.00 N ATOM 603 CA GLY A 45 0.985 -11.974 1.681 1.00 0.00 C ATOM 604 C GLY A 45 0.052 -10.780 1.661 1.00 0.00 C ATOM 605 O GLY A 45 -1.097 -10.887 1.229 1.00 0.00 O ATOM 0 H GLY A 45 1.772 -11.474 3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.835 -11.777 1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.466 -12.843 1.276 1.00 0.00 H new ATOM 609 N VAL A 46 0.545 -9.637 2.129 1.00 0.00 N ATOM 610 CA VAL A 46 -0.255 -8.420 2.160 1.00 0.00 C ATOM 611 C VAL A 46 0.522 -7.234 1.599 1.00 0.00 C ATOM 612 O VAL A 46 1.753 -7.240 1.577 1.00 0.00 O ATOM 613 CB VAL A 46 -0.718 -8.085 3.593 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.571 -9.211 4.157 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.479 -7.811 4.493 1.00 0.00 C ATOM 0 H VAL A 46 1.493 -9.530 2.491 1.00 0.00 H new ATOM 0 HA VAL A 46 -1.130 -8.604 1.537 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.328 -7.183 3.555 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.888 -8.956 5.168 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.449 -9.353 3.527 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.988 -10.132 4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.132 -7.577 5.499 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.119 -8.693 4.526 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.045 -6.967 4.099 1.00 0.00 H new ATOM 625 N CYS A 47 -0.205 -6.216 1.153 1.00 0.00 N ATOM 626 CA CYS A 47 0.415 -5.019 0.602 1.00 0.00 C ATOM 627 C CYS A 47 0.658 -3.993 1.699 1.00 0.00 C ATOM 628 O CYS A 47 -0.283 -3.521 2.339 1.00 0.00 O ATOM 629 CB CYS A 47 -0.468 -4.417 -0.493 1.00 0.00 C ATOM 630 SG CYS A 47 0.458 -3.539 -1.794 1.00 0.00 S ATOM 0 H CYS A 47 -1.225 -6.197 1.163 1.00 0.00 H new ATOM 0 HA CYS A 47 1.374 -5.299 0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.053 -5.214 -0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.176 -3.725 -0.035 1.00 0.00 H new ATOM 635 N VAL A 48 1.928 -3.659 1.916 1.00 0.00 N ATOM 636 CA VAL A 48 2.304 -2.694 2.942 1.00 0.00 C ATOM 637 C VAL A 48 3.034 -1.498 2.336 1.00 0.00 C ATOM 638 O VAL A 48 3.532 -1.569 1.213 1.00 0.00 O ATOM 639 CB VAL A 48 3.204 -3.344 4.010 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.414 -4.345 4.839 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.406 -4.012 3.358 1.00 0.00 C ATOM 0 H VAL A 48 2.714 -4.044 1.393 1.00 0.00 H new ATOM 0 HA VAL A 48 1.381 -2.349 3.409 1.00 0.00 H new ATOM 0 HB VAL A 48 3.567 -2.563 4.677 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.067 -4.793 5.588 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.589 -3.835 5.336 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.019 -5.125 4.188 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.031 -4.466 4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.064 -4.782 2.667 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.985 -3.267 2.813 1.00 0.00 H new ATOM 651 N PRO A 49 3.108 -0.378 3.076 1.00 0.00 N ATOM 652 CA PRO A 49 3.781 0.837 2.606 1.00 0.00 C ATOM 653 C PRO A 49 5.196 0.563 2.108 1.00 0.00 C ATOM 654 O PRO A 49 5.866 -0.355 2.584 1.00 0.00 O ATOM 655 CB PRO A 49 3.815 1.727 3.848 1.00 0.00 C ATOM 656 CG PRO A 49 2.659 1.273 4.668 1.00 0.00 C ATOM 657 CD PRO A 49 2.539 -0.206 4.428 1.00 0.00 C ATOM 0 HA PRO A 49 3.264 1.285 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.754 1.615 4.390 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.724 2.780 3.583 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.822 1.485 5.725 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.746 1.791 4.376 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.090 -0.780 5.173 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.502 -0.538 4.473 1.00 0.00 H new ATOM 665 N PHE A 50 5.647 1.364 1.148 1.00 0.00 N ATOM 666 CA PHE A 50 6.983 1.209 0.585 1.00 0.00 C ATOM 667 C PHE A 50 7.436 2.491 -0.107 1.00 0.00 C ATOM 668 O PHE A 50 6.803 3.538 0.027 1.00 0.00 O ATOM 669 CB PHE A 50 7.012 0.043 -0.403 1.00 0.00 C ATOM 670 CG PHE A 50 8.244 -0.809 -0.286 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.604 -1.364 0.932 1.00 0.00 C ATOM 672 CD2 PHE A 50 9.041 -1.055 -1.392 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.736 -2.148 1.044 1.00 0.00 C ATOM 674 CE2 PHE A 50 10.174 -1.839 -1.286 1.00 0.00 C ATOM 675 CZ PHE A 50 10.522 -2.386 -0.066 1.00 0.00 C ATOM 0 H PHE A 50 5.106 2.128 0.743 1.00 0.00 H new ATOM 0 HA PHE A 50 7.671 0.998 1.403 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.132 -0.580 -0.244 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.946 0.435 -1.418 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.993 -1.181 1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.774 -0.629 -2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 50 10.006 -2.574 1.999 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.787 -2.024 -2.156 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.407 -2.999 0.019 1.00 0.00 H new ATOM 685 N ASP A 51 8.535 2.399 -0.850 1.00 0.00 N ATOM 686 CA ASP A 51 9.072 3.552 -1.565 1.00 0.00 C ATOM 687 C ASP A 51 9.889 3.108 -2.773 1.00 0.00 C ATOM 688 O ASP A 51 10.504 2.043 -2.763 1.00 0.00 O ATOM 689 CB ASP A 51 9.938 4.401 -0.632 1.00 0.00 C ATOM 690 CG ASP A 51 9.774 5.886 -0.887 1.00 0.00 C ATOM 691 OD1 ASP A 51 10.244 6.362 -1.941 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.177 6.572 -0.031 1.00 0.00 O ATOM 0 H ASP A 51 9.070 1.539 -0.973 1.00 0.00 H new ATOM 0 HA ASP A 51 8.234 4.154 -1.916 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.676 4.181 0.403 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.985 4.126 -0.761 1.00 0.00 H new ATOM 697 N GLY A 52 9.890 3.934 -3.815 1.00 0.00 N ATOM 698 CA GLY A 52 10.634 3.610 -5.018 1.00 0.00 C ATOM 699 C GLY A 52 12.118 3.442 -4.754 1.00 0.00 C ATOM 700 O GLY A 52 12.560 3.481 -3.605 1.00 0.00 O ATOM 0 H GLY A 52 9.389 4.822 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.238 2.691 -5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.486 4.398 -5.756 1.00 0.00 H new TER 704 GLY A 52