USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 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 Set 1.1: A 12 GLN :FLIP amide:sc= 0.206 F(o=-0.67,f=0.64) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 155:sc= 0.438 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -33:sc= 0.0442 USER MOD Single : A 10 HIS : no HD1:sc= -0.439 K(o=-0.44,f=-1.3) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.334 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 150:sc= -0.874 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.256 X(o=-0.26,f=-0.34) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -8.877 -3.228 -9.220 1.00 0.00 N ATOM 2 CA THR A 6 -9.299 -2.161 -8.276 1.00 0.00 C ATOM 3 C THR A 6 -8.132 -1.695 -7.411 1.00 0.00 C ATOM 4 O THR A 6 -7.108 -2.372 -7.317 1.00 0.00 O ATOM 5 CB THR A 6 -10.424 -2.707 -7.394 1.00 0.00 C ATOM 6 OG1 THR A 6 -9.958 -3.783 -6.598 1.00 0.00 O ATOM 7 CG2 THR A 6 -11.616 -3.202 -8.184 1.00 0.00 C ATOM 0 HA THR A 6 -9.650 -1.300 -8.845 1.00 0.00 H new ATOM 0 HB THR A 6 -10.742 -1.867 -6.776 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.275 -4.283 -7.091 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.377 -3.576 -7.499 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.028 -2.382 -8.772 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.302 -4.005 -8.851 1.00 0.00 H new ATOM 15 N CYS A 7 -8.295 -0.536 -6.782 1.00 0.00 N ATOM 16 CA CYS A 7 -7.254 0.021 -5.925 1.00 0.00 C ATOM 17 C CYS A 7 -7.416 -0.457 -4.489 1.00 0.00 C ATOM 18 O CYS A 7 -8.489 -0.344 -3.897 1.00 0.00 O ATOM 19 CB CYS A 7 -7.279 1.549 -5.976 1.00 0.00 C ATOM 20 SG CYS A 7 -6.059 2.274 -7.120 1.00 0.00 S ATOM 0 H CYS A 7 -9.137 0.036 -6.849 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.291 -0.329 -6.297 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.276 1.876 -6.270 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.098 1.939 -4.974 1.00 0.00 H new ATOM 25 N ILE A 8 -6.337 -1.000 -3.946 1.00 0.00 N ATOM 26 CA ILE A 8 -6.328 -1.512 -2.592 1.00 0.00 C ATOM 27 C ILE A 8 -6.172 -0.381 -1.575 1.00 0.00 C ATOM 28 O ILE A 8 -5.832 0.746 -1.932 1.00 0.00 O ATOM 29 CB ILE A 8 -5.188 -2.547 -2.431 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.748 -3.882 -1.950 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.098 -2.042 -1.495 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.453 -5.027 -2.893 1.00 0.00 C ATOM 0 H ILE A 8 -5.446 -1.096 -4.434 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.284 -2.000 -2.401 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.729 -2.695 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.331 -4.111 -0.969 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.827 -3.792 -1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.316 -2.796 -1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.672 -1.122 -1.895 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.525 -1.846 -0.511 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.878 -5.947 -2.492 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.893 -4.818 -3.868 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.374 -5.142 -2.999 1.00 0.00 H new ATOM 44 N GLY A 9 -6.424 -0.694 -0.308 1.00 0.00 N ATOM 45 CA GLY A 9 -6.307 0.303 0.740 1.00 0.00 C ATOM 46 C GLY A 9 -4.980 0.226 1.469 1.00 0.00 C ATOM 47 O GLY A 9 -4.074 1.017 1.208 1.00 0.00 O ATOM 0 H GLY A 9 -6.707 -1.620 0.012 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.423 1.296 0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.119 0.171 1.455 1.00 0.00 H new ATOM 51 N HIS A 10 -4.865 -0.730 2.386 1.00 0.00 N ATOM 52 CA HIS A 10 -3.638 -0.907 3.154 1.00 0.00 C ATOM 53 C HIS A 10 -3.642 -2.244 3.888 1.00 0.00 C ATOM 54 O HIS A 10 -4.632 -2.614 4.519 1.00 0.00 O ATOM 55 CB HIS A 10 -3.469 0.237 4.156 1.00 0.00 C ATOM 56 CG HIS A 10 -4.633 0.395 5.085 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.902 0.717 4.655 1.00 0.00 N ATOM 58 CD2 HIS A 10 -4.714 0.272 6.432 1.00 0.00 C ATOM 59 CE1 HIS A 10 -6.714 0.786 5.695 1.00 0.00 C ATOM 60 NE2 HIS A 10 -6.019 0.519 6.784 1.00 0.00 N ATOM 0 H HIS A 10 -5.606 -1.393 2.615 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.800 -0.898 2.457 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.567 0.065 4.743 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.321 1.169 3.610 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.904 0.026 7.103 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.768 1.021 5.660 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.390 0.499 7.734 1.00 0.00 H new ATOM 69 N TYR A 11 -2.528 -2.964 3.800 1.00 0.00 N ATOM 70 CA TYR A 11 -2.402 -4.262 4.454 1.00 0.00 C ATOM 71 C TYR A 11 -3.485 -5.218 3.967 1.00 0.00 C ATOM 72 O TYR A 11 -4.320 -5.680 4.744 1.00 0.00 O ATOM 73 CB TYR A 11 -2.483 -4.100 5.973 1.00 0.00 C ATOM 74 CG TYR A 11 -1.276 -3.413 6.568 1.00 0.00 C ATOM 75 CD1 TYR A 11 -1.035 -2.066 6.331 1.00 0.00 C ATOM 76 CD2 TYR A 11 -0.376 -4.112 7.362 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.068 -1.433 6.870 1.00 0.00 C ATOM 78 CE2 TYR A 11 0.730 -3.485 7.905 1.00 0.00 C ATOM 79 CZ TYR A 11 0.947 -2.147 7.656 1.00 0.00 C ATOM 80 OH TYR A 11 2.047 -1.521 8.196 1.00 0.00 O ATOM 0 H TYR A 11 -1.700 -2.671 3.282 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.430 -4.683 4.196 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.377 -3.529 6.223 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.595 -5.083 6.430 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.721 -1.504 5.715 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.543 -5.161 7.558 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.241 -0.385 6.677 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.421 -4.041 8.521 1.00 0.00 H new ATOM 0 HH TYR A 11 2.563 -2.165 8.725 1.00 0.00 H new ATOM 90 N GLN A 12 -3.463 -5.506 2.671 1.00 0.00 N ATOM 91 CA GLN A 12 -4.444 -6.407 2.073 1.00 0.00 C ATOM 92 C GLN A 12 -3.817 -7.759 1.754 1.00 0.00 C ATOM 93 O GLN A 12 -2.600 -7.873 1.634 1.00 0.00 O ATOM 94 CB GLN A 12 -5.025 -5.788 0.801 1.00 0.00 C ATOM 95 CG GLN A 12 -6.407 -6.311 0.445 1.00 0.00 C ATOM 96 CD GLN A 12 -7.449 -5.957 1.488 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.792 -6.923 2.333 1.00 0.00 O flip ATOM 98 NE2 GLN A 12 -7.942 -4.830 1.532 1.00 0.00 N flip ATOM 0 H GLN A 12 -2.779 -5.130 2.014 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.247 -6.561 2.794 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.076 -4.706 0.924 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.347 -5.983 -0.030 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.709 -5.902 -0.519 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.364 -7.394 0.332 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.649 -4.118 0.863 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.644 -4.608 2.238 1.00 0.00 H new ATOM 107 N LYS A 13 -4.653 -8.780 1.615 1.00 0.00 N ATOM 108 CA LYS A 13 -4.171 -10.122 1.308 1.00 0.00 C ATOM 109 C LYS A 13 -3.860 -10.261 -0.178 1.00 0.00 C ATOM 110 O LYS A 13 -4.752 -10.165 -1.021 1.00 0.00 O ATOM 111 CB LYS A 13 -5.206 -11.167 1.725 1.00 0.00 C ATOM 112 CG LYS A 13 -5.599 -11.082 3.192 1.00 0.00 C ATOM 113 CD LYS A 13 -6.949 -10.401 3.371 1.00 0.00 C ATOM 114 CE LYS A 13 -6.883 -9.298 4.417 1.00 0.00 C ATOM 115 NZ LYS A 13 -8.220 -8.699 4.678 1.00 0.00 N ATOM 0 H LYS A 13 -5.666 -8.706 1.710 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.252 -10.288 1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.099 -11.048 1.111 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.809 -12.161 1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.637 -12.085 3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.837 -10.531 3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.275 -9.982 2.419 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.694 -11.140 3.666 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.479 -9.702 5.345 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.196 -8.521 4.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.236 -8.288 5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.409 -7.954 3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.951 -9.436 4.606 1.00 0.00 H new ATOM 129 N CYS A 14 -2.587 -10.485 -0.492 1.00 0.00 N ATOM 130 CA CYS A 14 -2.156 -10.636 -1.877 1.00 0.00 C ATOM 131 C CYS A 14 -2.354 -12.069 -2.359 1.00 0.00 C ATOM 132 O CYS A 14 -2.587 -12.311 -3.544 1.00 0.00 O ATOM 133 CB CYS A 14 -0.686 -10.235 -2.021 1.00 0.00 C ATOM 134 SG CYS A 14 -0.284 -9.428 -3.605 1.00 0.00 S ATOM 0 H CYS A 14 -1.837 -10.566 0.194 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.768 -9.979 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.423 -9.561 -1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.066 -11.125 -1.912 1.00 0.00 H new ATOM 139 N VAL A 15 -2.260 -13.019 -1.433 1.00 0.00 N ATOM 140 CA VAL A 15 -2.428 -14.428 -1.764 1.00 0.00 C ATOM 141 C VAL A 15 -3.878 -14.741 -2.118 1.00 0.00 C ATOM 142 O VAL A 15 -4.149 -15.531 -3.022 1.00 0.00 O ATOM 143 CB VAL A 15 -1.988 -15.336 -0.598 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.021 -16.798 -1.016 1.00 0.00 C ATOM 145 CG2 VAL A 15 -0.601 -14.946 -0.109 1.00 0.00 C ATOM 0 H VAL A 15 -2.068 -12.837 -0.448 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.795 -14.627 -2.629 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.689 -15.201 0.225 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.707 -17.423 -0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.035 -17.069 -1.311 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.345 -16.951 -1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.309 -15.598 0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.114 -15.048 -0.925 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.614 -13.912 0.235 1.00 0.00 H new ATOM 155 N ASN A 16 -4.806 -14.118 -1.399 1.00 0.00 N ATOM 156 CA ASN A 16 -6.229 -14.333 -1.637 1.00 0.00 C ATOM 157 C ASN A 16 -6.755 -13.373 -2.699 1.00 0.00 C ATOM 158 O ASN A 16 -7.602 -13.738 -3.515 1.00 0.00 O ATOM 159 CB ASN A 16 -7.016 -14.156 -0.338 1.00 0.00 C ATOM 160 CG ASN A 16 -6.968 -15.391 0.540 1.00 0.00 C ATOM 161 OD1 ASN A 16 -5.902 -15.962 0.771 1.00 0.00 O ATOM 162 ND2 ASN A 16 -8.127 -15.810 1.034 1.00 0.00 N ATOM 0 H ASN A 16 -4.599 -13.461 -0.647 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.361 -15.353 -1.998 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.615 -13.306 0.214 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.054 -13.922 -0.574 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.158 -16.636 1.631 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.986 -15.306 0.816 1.00 0.00 H new ATOM 169 N ALA A 17 -6.250 -12.143 -2.684 1.00 0.00 N ATOM 170 CA ALA A 17 -6.670 -11.133 -3.645 1.00 0.00 C ATOM 171 C ALA A 17 -5.473 -10.543 -4.382 1.00 0.00 C ATOM 172 O ALA A 17 -4.596 -9.931 -3.773 1.00 0.00 O ATOM 173 CB ALA A 17 -7.454 -10.032 -2.944 1.00 0.00 C ATOM 0 H ALA A 17 -5.549 -11.823 -2.016 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.315 -11.614 -4.380 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.762 -9.283 -3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.337 -10.460 -2.469 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.825 -9.563 -2.187 1.00 0.00 H new ATOM 179 N ASP A 18 -5.444 -10.731 -5.698 1.00 0.00 N ATOM 180 CA ASP A 18 -4.353 -10.218 -6.519 1.00 0.00 C ATOM 181 C ASP A 18 -4.809 -9.010 -7.333 1.00 0.00 C ATOM 182 O ASP A 18 -5.012 -9.103 -8.544 1.00 0.00 O ATOM 183 CB ASP A 18 -3.833 -11.312 -7.454 1.00 0.00 C ATOM 184 CG ASP A 18 -2.377 -11.109 -7.826 1.00 0.00 C ATOM 185 OD1 ASP A 18 -1.962 -9.941 -7.986 1.00 0.00 O ATOM 186 OD2 ASP A 18 -1.652 -12.116 -7.959 1.00 0.00 O ATOM 0 H ASP A 18 -6.163 -11.234 -6.218 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.547 -9.904 -5.856 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.951 -12.283 -6.973 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.438 -11.330 -8.361 1.00 0.00 H new ATOM 191 N LYS A 19 -4.968 -7.875 -6.658 1.00 0.00 N ATOM 192 CA LYS A 19 -5.399 -6.647 -7.317 1.00 0.00 C ATOM 193 C LYS A 19 -4.366 -5.539 -7.135 1.00 0.00 C ATOM 194 O LYS A 19 -3.552 -5.583 -6.212 1.00 0.00 O ATOM 195 CB LYS A 19 -6.752 -6.196 -6.764 1.00 0.00 C ATOM 196 CG LYS A 19 -7.940 -6.747 -7.536 1.00 0.00 C ATOM 197 CD LYS A 19 -9.080 -7.133 -6.606 1.00 0.00 C ATOM 198 CE LYS A 19 -9.087 -8.627 -6.324 1.00 0.00 C ATOM 199 NZ LYS A 19 -10.390 -9.079 -5.764 1.00 0.00 N ATOM 0 H LYS A 19 -4.805 -7.781 -5.656 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.500 -6.852 -8.383 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.831 -6.507 -5.722 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.795 -5.107 -6.776 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.289 -6.001 -8.250 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.628 -7.618 -8.112 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.987 -6.585 -5.668 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.030 -6.842 -7.053 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.879 -9.171 -7.245 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.287 -8.868 -5.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.355 -10.103 -5.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.577 -8.578 -4.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.150 -8.872 -6.443 1.00 0.00 H new ATOM 213 N PRO A 20 -4.384 -4.525 -8.018 1.00 0.00 N ATOM 214 CA PRO A 20 -3.444 -3.401 -7.951 1.00 0.00 C ATOM 215 C PRO A 20 -3.468 -2.706 -6.595 1.00 0.00 C ATOM 216 O PRO A 20 -4.535 -2.422 -6.049 1.00 0.00 O ATOM 217 CB PRO A 20 -3.938 -2.452 -9.046 1.00 0.00 C ATOM 218 CG PRO A 20 -4.699 -3.317 -9.989 1.00 0.00 C ATOM 219 CD PRO A 20 -5.321 -4.396 -9.149 1.00 0.00 C ATOM 0 HA PRO A 20 -2.413 -3.727 -8.087 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.571 -1.667 -8.632 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.105 -1.959 -9.547 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.462 -2.744 -10.516 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.041 -3.743 -10.746 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.321 -4.119 -8.814 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -5.417 -5.331 -9.701 1.00 0.00 H new ATOM 227 N CYS A 21 -2.284 -2.430 -6.055 1.00 0.00 N ATOM 228 CA CYS A 21 -2.170 -1.765 -4.763 1.00 0.00 C ATOM 229 C CYS A 21 -1.975 -0.262 -4.945 1.00 0.00 C ATOM 230 O CYS A 21 -0.877 0.198 -5.260 1.00 0.00 O ATOM 231 CB CYS A 21 -1.005 -2.351 -3.964 1.00 0.00 C ATOM 232 SG CYS A 21 -1.408 -3.896 -3.083 1.00 0.00 S ATOM 0 H CYS A 21 -1.391 -2.657 -6.493 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.096 -1.931 -4.212 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.172 -2.539 -4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.666 -1.610 -3.240 1.00 0.00 H new ATOM 237 N CYS A 22 -3.048 0.496 -4.748 1.00 0.00 N ATOM 238 CA CYS A 22 -3.001 1.947 -4.894 1.00 0.00 C ATOM 239 C CYS A 22 -1.957 2.558 -3.963 1.00 0.00 C ATOM 240 O CYS A 22 -1.384 1.870 -3.118 1.00 0.00 O ATOM 241 CB CYS A 22 -4.378 2.553 -4.609 1.00 0.00 C ATOM 242 SG CYS A 22 -5.029 3.585 -5.963 1.00 0.00 S ATOM 0 H CYS A 22 -3.963 0.129 -4.486 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.717 2.175 -5.922 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.084 1.747 -4.409 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.318 3.156 -3.703 1.00 0.00 H new ATOM 247 N SER A 23 -1.717 3.856 -4.125 1.00 0.00 N ATOM 248 CA SER A 23 -0.744 4.564 -3.302 1.00 0.00 C ATOM 249 C SER A 23 -1.438 5.534 -2.351 1.00 0.00 C ATOM 250 O SER A 23 -2.608 5.870 -2.536 1.00 0.00 O ATOM 251 CB SER A 23 0.250 5.319 -4.188 1.00 0.00 C ATOM 252 OG SER A 23 0.881 6.368 -3.474 1.00 0.00 O ATOM 0 H SER A 23 -2.184 4.439 -4.820 1.00 0.00 H new ATOM 0 HA SER A 23 -0.203 3.828 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.004 4.627 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.269 5.727 -5.055 1.00 0.00 H new ATOM 0 HG SER A 23 1.512 6.832 -4.064 1.00 0.00 H new ATOM 258 N LYS A 24 -0.709 5.982 -1.335 1.00 0.00 N ATOM 259 CA LYS A 24 -1.253 6.915 -0.355 1.00 0.00 C ATOM 260 C LYS A 24 -0.375 8.158 -0.242 1.00 0.00 C ATOM 261 O LYS A 24 0.776 8.080 0.191 1.00 0.00 O ATOM 262 CB LYS A 24 -1.378 6.236 1.012 1.00 0.00 C ATOM 263 CG LYS A 24 -2.810 5.887 1.389 1.00 0.00 C ATOM 264 CD LYS A 24 -3.382 4.812 0.477 1.00 0.00 C ATOM 265 CE LYS A 24 -4.794 5.154 0.031 1.00 0.00 C ATOM 266 NZ LYS A 24 -5.268 4.250 -1.053 1.00 0.00 N ATOM 0 H LYS A 24 0.261 5.714 -1.168 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.243 7.222 -0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.779 5.326 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.960 6.893 1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.841 5.543 2.423 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.430 6.781 1.332 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.741 4.696 -0.397 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.386 3.855 0.999 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.471 5.085 0.883 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.825 6.186 -0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.235 4.516 -1.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.637 4.334 -1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.263 3.267 -0.712 1.00 0.00 H new ATOM 280 N THR A 25 -0.923 9.303 -0.633 1.00 0.00 N ATOM 281 CA THR A 25 -0.188 10.562 -0.577 1.00 0.00 C ATOM 282 C THR A 25 -0.873 11.550 0.363 1.00 0.00 C ATOM 283 O THR A 25 -2.097 11.562 0.484 1.00 0.00 O ATOM 284 CB THR A 25 -0.068 11.170 -1.975 1.00 0.00 C ATOM 285 OG1 THR A 25 0.676 12.376 -1.934 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.405 11.478 -2.611 1.00 0.00 C ATOM 0 H THR A 25 -1.874 9.386 -0.992 1.00 0.00 H new ATOM 0 HA THR A 25 0.811 10.354 -0.192 1.00 0.00 H new ATOM 0 HB THR A 25 0.436 10.414 -2.577 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.147 12.499 -2.784 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.247 11.907 -3.601 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.985 10.560 -2.702 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.948 12.190 -1.990 1.00 0.00 H new ATOM 294 N VAL A 26 -0.072 12.379 1.025 1.00 0.00 N ATOM 295 CA VAL A 26 -0.598 13.372 1.953 1.00 0.00 C ATOM 296 C VAL A 26 -1.098 14.606 1.211 1.00 0.00 C ATOM 297 O VAL A 26 -0.644 14.905 0.106 1.00 0.00 O ATOM 298 CB VAL A 26 0.468 13.803 2.979 1.00 0.00 C ATOM 299 CG1 VAL A 26 -0.149 14.683 4.055 1.00 0.00 C ATOM 300 CG2 VAL A 26 1.137 12.584 3.597 1.00 0.00 C ATOM 0 H VAL A 26 0.944 12.382 0.935 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.430 12.904 2.479 1.00 0.00 H new ATOM 0 HB VAL A 26 1.230 14.385 2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.620 14.977 4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.577 15.574 3.595 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.933 14.130 4.572 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.887 12.907 4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.387 11.974 4.101 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.617 11.996 2.814 1.00 0.00 H new ATOM 310 N ARG A 27 -2.036 15.321 1.825 1.00 0.00 N ATOM 311 CA ARG A 27 -2.598 16.524 1.221 1.00 0.00 C ATOM 312 C ARG A 27 -1.916 17.774 1.765 1.00 0.00 C ATOM 313 O ARG A 27 -2.561 18.799 1.988 1.00 0.00 O ATOM 314 CB ARG A 27 -4.105 16.595 1.480 1.00 0.00 C ATOM 315 CG ARG A 27 -4.869 15.387 0.964 1.00 0.00 C ATOM 316 CD ARG A 27 -6.298 15.748 0.588 1.00 0.00 C ATOM 317 NE ARG A 27 -7.275 14.913 1.284 1.00 0.00 N ATOM 318 CZ ARG A 27 -7.459 13.619 1.029 1.00 0.00 C ATOM 319 NH1 ARG A 27 -6.736 13.010 0.098 1.00 0.00 N ATOM 320 NH2 ARG A 27 -8.368 12.933 1.707 1.00 0.00 N ATOM 0 H ARG A 27 -2.423 15.088 2.740 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.424 16.476 0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.277 16.692 2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.504 17.494 1.011 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.356 14.975 0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.878 14.608 1.727 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.482 16.796 0.826 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.428 15.638 -0.489 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.849 15.347 2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.035 13.533 -0.427 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.881 12.019 -0.093 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.926 13.396 2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.509 11.942 1.512 1.00 0.00 H new ATOM 334 N TYR A 28 -0.607 17.683 1.979 1.00 0.00 N ATOM 335 CA TYR A 28 0.163 18.807 2.498 1.00 0.00 C ATOM 336 C TYR A 28 1.478 18.961 1.741 1.00 0.00 C ATOM 337 O TYR A 28 1.904 18.054 1.028 1.00 0.00 O ATOM 338 CB TYR A 28 0.440 18.616 3.991 1.00 0.00 C ATOM 339 CG TYR A 28 -0.800 18.701 4.853 1.00 0.00 C ATOM 340 CD1 TYR A 28 -1.789 17.729 4.778 1.00 0.00 C ATOM 341 CD2 TYR A 28 -0.981 19.755 5.741 1.00 0.00 C ATOM 342 CE1 TYR A 28 -2.923 17.803 5.565 1.00 0.00 C ATOM 343 CE2 TYR A 28 -2.112 19.835 6.531 1.00 0.00 C ATOM 344 CZ TYR A 28 -3.080 18.858 6.439 1.00 0.00 C ATOM 345 OH TYR A 28 -4.208 18.935 7.222 1.00 0.00 O ATOM 0 H TYR A 28 -0.058 16.842 1.801 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.425 19.714 2.357 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.912 17.645 4.143 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.153 19.372 4.319 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.670 16.902 4.094 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.226 20.524 5.815 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.682 17.038 5.496 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.237 20.659 7.217 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.163 19.738 7.783 1.00 0.00 H new ATOM 355 N GLY A 29 2.115 20.117 1.901 1.00 0.00 N ATOM 356 CA GLY A 29 3.374 20.370 1.225 1.00 0.00 C ATOM 357 C GLY A 29 4.539 19.661 1.887 1.00 0.00 C ATOM 358 O GLY A 29 4.804 18.491 1.607 1.00 0.00 O ATOM 0 H GLY A 29 1.782 20.883 2.487 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.297 20.046 0.187 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.566 21.443 1.210 1.00 0.00 H new ATOM 362 N ASP A 30 5.238 20.371 2.767 1.00 0.00 N ATOM 363 CA ASP A 30 6.381 19.803 3.472 1.00 0.00 C ATOM 364 C ASP A 30 5.931 18.780 4.509 1.00 0.00 C ATOM 365 O ASP A 30 6.654 17.833 4.816 1.00 0.00 O ATOM 366 CB ASP A 30 7.191 20.911 4.149 1.00 0.00 C ATOM 367 CG ASP A 30 8.118 21.622 3.183 1.00 0.00 C ATOM 368 OD1 ASP A 30 8.607 20.967 2.238 1.00 0.00 O ATOM 369 OD2 ASP A 30 8.357 22.833 3.373 1.00 0.00 O ATOM 0 H ASP A 30 5.033 21.340 3.009 1.00 0.00 H new ATOM 0 HA ASP A 30 7.010 19.296 2.740 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.509 21.636 4.594 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.777 20.484 4.963 1.00 0.00 H new ATOM 374 N SER A 31 4.732 18.978 5.049 1.00 0.00 N ATOM 375 CA SER A 31 4.185 18.073 6.053 1.00 0.00 C ATOM 376 C SER A 31 4.095 16.649 5.515 1.00 0.00 C ATOM 377 O SER A 31 3.267 16.351 4.653 1.00 0.00 O ATOM 378 CB SER A 31 2.801 18.549 6.500 1.00 0.00 C ATOM 379 OG SER A 31 2.552 18.198 7.849 1.00 0.00 O ATOM 0 H SER A 31 4.121 19.758 4.807 1.00 0.00 H new ATOM 0 HA SER A 31 4.858 18.075 6.910 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.730 19.630 6.383 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.037 18.108 5.859 1.00 0.00 H new ATOM 0 HG SER A 31 1.662 18.515 8.111 1.00 0.00 H new ATOM 385 N LYS A 32 4.954 15.773 6.027 1.00 0.00 N ATOM 386 CA LYS A 32 4.972 14.379 5.599 1.00 0.00 C ATOM 387 C LYS A 32 5.263 14.273 4.106 1.00 0.00 C ATOM 388 O LYS A 32 5.359 15.283 3.408 1.00 0.00 O ATOM 389 CB LYS A 32 3.634 13.708 5.919 1.00 0.00 C ATOM 390 CG LYS A 32 3.485 13.316 7.380 1.00 0.00 C ATOM 391 CD LYS A 32 2.429 12.238 7.562 1.00 0.00 C ATOM 392 CE LYS A 32 1.613 12.463 8.826 1.00 0.00 C ATOM 393 NZ LYS A 32 1.408 11.201 9.587 1.00 0.00 N ATOM 0 H LYS A 32 5.647 16.004 6.739 1.00 0.00 H new ATOM 0 HA LYS A 32 5.766 13.868 6.143 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.824 14.385 5.648 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.526 12.818 5.300 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.441 12.958 7.761 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.216 14.194 7.968 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.766 12.227 6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.910 11.261 7.607 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.119 13.191 9.460 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.645 12.889 8.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.848 11.398 10.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.902 10.515 8.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.331 10.807 9.862 1.00 0.00 H new ATOM 407 N ASN A 33 5.404 13.043 3.621 1.00 0.00 N ATOM 408 CA ASN A 33 5.685 12.804 2.210 1.00 0.00 C ATOM 409 C ASN A 33 4.723 11.771 1.630 1.00 0.00 C ATOM 410 O ASN A 33 3.829 11.284 2.322 1.00 0.00 O ATOM 411 CB ASN A 33 7.128 12.332 2.030 1.00 0.00 C ATOM 412 CG ASN A 33 7.754 12.862 0.754 1.00 0.00 C ATOM 413 OD1 ASN A 33 7.817 14.071 0.535 1.00 0.00 O ATOM 414 ND2 ASN A 33 8.220 11.955 -0.098 1.00 0.00 N ATOM 0 H ASN A 33 5.328 12.196 4.185 1.00 0.00 H new ATOM 0 HA ASN A 33 5.547 13.743 1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.722 12.655 2.885 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.152 11.242 2.018 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.651 12.252 -0.974 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.147 10.962 0.124 1.00 0.00 H new ATOM 421 N VAL A 34 4.915 11.441 0.358 1.00 0.00 N ATOM 422 CA VAL A 34 4.066 10.466 -0.316 1.00 0.00 C ATOM 423 C VAL A 34 4.482 9.040 0.032 1.00 0.00 C ATOM 424 O VAL A 34 5.666 8.753 0.204 1.00 0.00 O ATOM 425 CB VAL A 34 4.113 10.642 -1.846 1.00 0.00 C ATOM 426 CG1 VAL A 34 3.079 9.754 -2.518 1.00 0.00 C ATOM 427 CG2 VAL A 34 3.900 12.100 -2.223 1.00 0.00 C ATOM 0 H VAL A 34 5.652 11.835 -0.228 1.00 0.00 H new ATOM 0 HA VAL A 34 3.048 10.640 0.032 1.00 0.00 H new ATOM 0 HB VAL A 34 5.100 10.340 -2.197 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.127 9.892 -3.598 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.283 8.711 -2.276 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.084 10.021 -2.162 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.937 12.205 -3.307 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.928 12.432 -1.859 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.683 12.710 -1.773 1.00 0.00 H new ATOM 437 N ARG A 35 3.498 8.152 0.135 1.00 0.00 N ATOM 438 CA ARG A 35 3.761 6.755 0.463 1.00 0.00 C ATOM 439 C ARG A 35 3.001 5.825 -0.477 1.00 0.00 C ATOM 440 O ARG A 35 1.797 5.982 -0.682 1.00 0.00 O ATOM 441 CB ARG A 35 3.368 6.467 1.913 1.00 0.00 C ATOM 442 CG ARG A 35 3.632 5.031 2.341 1.00 0.00 C ATOM 443 CD ARG A 35 4.554 4.967 3.549 1.00 0.00 C ATOM 444 NE ARG A 35 4.081 5.809 4.645 1.00 0.00 N ATOM 445 CZ ARG A 35 4.494 5.689 5.904 1.00 0.00 C ATOM 446 NH1 ARG A 35 5.388 4.763 6.231 1.00 0.00 N ATOM 447 NH2 ARG A 35 4.013 6.496 6.840 1.00 0.00 N ATOM 0 H ARG A 35 2.512 8.375 -0.004 1.00 0.00 H new ATOM 0 HA ARG A 35 4.829 6.573 0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.918 7.140 2.570 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.309 6.688 2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.687 4.542 2.577 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.078 4.480 1.513 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.631 3.935 3.892 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.556 5.281 3.257 1.00 0.00 H new ATOM 0 HE ARG A 35 3.393 6.532 4.432 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.761 4.139 5.515 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.701 4.675 7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.326 7.209 6.595 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.330 6.404 7.805 1.00 0.00 H new ATOM 461 N LYS A 36 3.712 4.857 -1.046 1.00 0.00 N ATOM 462 CA LYS A 36 3.104 3.901 -1.963 1.00 0.00 C ATOM 463 C LYS A 36 2.793 2.589 -1.248 1.00 0.00 C ATOM 464 O LYS A 36 2.802 2.528 -0.018 1.00 0.00 O ATOM 465 CB LYS A 36 4.030 3.652 -3.155 1.00 0.00 C ATOM 466 CG LYS A 36 3.457 4.127 -4.482 1.00 0.00 C ATOM 467 CD LYS A 36 4.532 4.224 -5.553 1.00 0.00 C ATOM 468 CE LYS A 36 4.143 3.460 -6.808 1.00 0.00 C ATOM 469 NZ LYS A 36 4.771 2.111 -6.856 1.00 0.00 N ATOM 0 H LYS A 36 4.710 4.714 -0.888 1.00 0.00 H new ATOM 0 HA LYS A 36 2.166 4.321 -2.328 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.980 4.156 -2.978 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.243 2.585 -3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 36 2.677 3.439 -4.809 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.987 5.101 -4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.704 5.271 -5.803 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.471 3.831 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.059 3.357 -6.848 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.442 4.031 -7.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.480 1.623 -7.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.806 2.209 -6.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.466 1.557 -6.031 1.00 0.00 H new ATOM 483 N PHE A 37 2.515 1.539 -2.019 1.00 0.00 N ATOM 484 CA PHE A 37 2.199 0.238 -1.439 1.00 0.00 C ATOM 485 C PHE A 37 2.780 -0.904 -2.268 1.00 0.00 C ATOM 486 O PHE A 37 2.802 -0.849 -3.497 1.00 0.00 O ATOM 487 CB PHE A 37 0.685 0.072 -1.306 1.00 0.00 C ATOM 488 CG PHE A 37 0.145 0.563 0.007 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.130 1.907 0.198 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.085 -0.320 1.050 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.625 2.362 1.405 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.580 0.129 2.260 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.849 1.472 2.438 1.00 0.00 C ATOM 0 H PHE A 37 2.502 1.564 -3.039 1.00 0.00 H new ATOM 0 HA PHE A 37 2.654 0.198 -0.450 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.195 0.611 -2.117 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.430 -0.981 -1.424 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.044 2.607 -0.606 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.125 -1.371 0.916 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.837 3.412 1.541 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.756 -0.569 3.065 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.234 1.826 3.383 1.00 0.00 H new ATOM 503 N ILE A 38 3.250 -1.939 -1.576 1.00 0.00 N ATOM 504 CA ILE A 38 3.832 -3.105 -2.231 1.00 0.00 C ATOM 505 C ILE A 38 3.067 -4.373 -1.864 1.00 0.00 C ATOM 506 O ILE A 38 2.479 -4.461 -0.787 1.00 0.00 O ATOM 507 CB ILE A 38 5.312 -3.291 -1.841 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.495 -3.098 -0.333 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.192 -2.324 -2.620 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.935 -3.199 0.123 1.00 0.00 C ATOM 0 H ILE A 38 3.238 -1.993 -0.557 1.00 0.00 H new ATOM 0 HA ILE A 38 3.764 -2.931 -3.305 1.00 0.00 H new ATOM 0 HB ILE A 38 5.614 -4.307 -2.094 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.101 -2.122 -0.050 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.903 -3.846 0.195 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.234 -2.468 -2.333 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.081 -2.511 -3.688 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.893 -1.300 -2.397 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.986 -3.052 1.202 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.328 -4.184 -0.128 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.529 -2.434 -0.376 1.00 0.00 H new ATOM 522 N CYS A 39 3.083 -5.353 -2.762 1.00 0.00 N ATOM 523 CA CYS A 39 2.392 -6.616 -2.524 1.00 0.00 C ATOM 524 C CYS A 39 3.392 -7.755 -2.356 1.00 0.00 C ATOM 525 O CYS A 39 3.876 -8.320 -3.336 1.00 0.00 O ATOM 526 CB CYS A 39 1.434 -6.925 -3.678 1.00 0.00 C ATOM 527 SG CYS A 39 -0.227 -7.452 -3.143 1.00 0.00 S ATOM 0 H CYS A 39 3.565 -5.298 -3.659 1.00 0.00 H new ATOM 0 HA CYS A 39 1.817 -6.521 -1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.338 -6.038 -4.304 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.870 -7.708 -4.299 1.00 0.00 H new ATOM 532 N ASP A 40 3.699 -8.088 -1.105 1.00 0.00 N ATOM 533 CA ASP A 40 4.642 -9.159 -0.809 1.00 0.00 C ATOM 534 C ASP A 40 3.925 -10.500 -0.699 1.00 0.00 C ATOM 535 O ASP A 40 3.095 -10.702 0.189 1.00 0.00 O ATOM 536 CB ASP A 40 5.397 -8.858 0.488 1.00 0.00 C ATOM 537 CG ASP A 40 6.899 -8.803 0.284 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.412 -9.570 -0.558 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.561 -7.992 0.965 1.00 0.00 O ATOM 0 H ASP A 40 3.308 -7.631 -0.281 1.00 0.00 H new ATOM 0 HA ASP A 40 5.357 -9.219 -1.630 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.053 -7.906 0.893 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.161 -9.623 1.228 1.00 0.00 H new ATOM 544 N ARG A 41 4.252 -11.415 -1.607 1.00 0.00 N ATOM 545 CA ARG A 41 3.640 -12.739 -1.616 1.00 0.00 C ATOM 546 C ARG A 41 4.620 -13.794 -1.109 1.00 0.00 C ATOM 547 O ARG A 41 4.218 -14.789 -0.505 1.00 0.00 O ATOM 548 CB ARG A 41 3.169 -13.095 -3.028 1.00 0.00 C ATOM 549 CG ARG A 41 1.676 -13.369 -3.118 1.00 0.00 C ATOM 550 CD ARG A 41 1.318 -14.087 -4.408 1.00 0.00 C ATOM 551 NE ARG A 41 1.229 -15.534 -4.224 1.00 0.00 N ATOM 552 CZ ARG A 41 0.589 -16.351 -5.056 1.00 0.00 C ATOM 553 NH1 ARG A 41 -0.020 -15.869 -6.133 1.00 0.00 N ATOM 554 NH2 ARG A 41 0.557 -17.654 -4.813 1.00 0.00 N ATOM 0 H ARG A 41 4.938 -11.263 -2.346 1.00 0.00 H new ATOM 0 HA ARG A 41 2.779 -12.721 -0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.422 -12.278 -3.704 1.00 0.00 H new ATOM 0 HB3 ARG A 41 3.713 -13.974 -3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.364 -13.973 -2.266 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.128 -12.428 -3.060 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.365 -13.710 -4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.068 -13.864 -5.167 1.00 0.00 H new ATOM 0 HE ARG A 41 1.685 -15.942 -3.408 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.001 -14.868 -6.326 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.509 -16.500 -6.768 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.023 -18.030 -3.988 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.066 -18.280 -5.451 1.00 0.00 H new ATOM 568 N ASP A 42 5.906 -13.568 -1.357 1.00 0.00 N ATOM 569 CA ASP A 42 6.943 -14.499 -0.926 1.00 0.00 C ATOM 570 C ASP A 42 7.132 -14.443 0.587 1.00 0.00 C ATOM 571 O ASP A 42 7.495 -15.438 1.214 1.00 0.00 O ATOM 572 CB ASP A 42 8.265 -14.184 -1.629 1.00 0.00 C ATOM 573 CG ASP A 42 8.116 -14.095 -3.135 1.00 0.00 C ATOM 574 OD1 ASP A 42 6.975 -14.221 -3.629 1.00 0.00 O ATOM 575 OD2 ASP A 42 9.140 -13.899 -3.822 1.00 0.00 O ATOM 0 H ASP A 42 6.255 -12.749 -1.854 1.00 0.00 H new ATOM 0 HA ASP A 42 6.626 -15.506 -1.197 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.658 -13.241 -1.250 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.995 -14.955 -1.385 1.00 0.00 H new ATOM 580 N GLY A 43 6.883 -13.273 1.167 1.00 0.00 N ATOM 581 CA GLY A 43 7.032 -13.109 2.600 1.00 0.00 C ATOM 582 C GLY A 43 5.857 -13.674 3.374 1.00 0.00 C ATOM 583 O GLY A 43 5.781 -14.879 3.610 1.00 0.00 O ATOM 0 H GLY A 43 6.581 -12.436 0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.948 -13.602 2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.140 -12.049 2.832 1.00 0.00 H new ATOM 587 N GLU A 44 4.938 -12.799 3.769 1.00 0.00 N ATOM 588 CA GLU A 44 3.760 -13.216 4.521 1.00 0.00 C ATOM 589 C GLU A 44 2.545 -13.337 3.607 1.00 0.00 C ATOM 590 O GLU A 44 1.685 -14.194 3.811 1.00 0.00 O ATOM 591 CB GLU A 44 3.469 -12.221 5.646 1.00 0.00 C ATOM 592 CG GLU A 44 2.557 -12.777 6.729 1.00 0.00 C ATOM 593 CD GLU A 44 1.278 -11.979 6.884 1.00 0.00 C ATOM 594 OE1 GLU A 44 1.335 -10.871 7.459 1.00 0.00 O ATOM 595 OE2 GLU A 44 0.219 -12.460 6.429 1.00 0.00 O ATOM 0 H GLU A 44 4.986 -11.798 3.581 1.00 0.00 H new ATOM 0 HA GLU A 44 3.965 -14.195 4.954 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.411 -11.912 6.099 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.012 -11.328 5.221 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.308 -13.812 6.493 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.092 -12.787 7.679 1.00 0.00 H new ATOM 602 N GLY A 45 2.480 -12.473 2.600 1.00 0.00 N ATOM 603 CA GLY A 45 1.366 -12.501 1.669 1.00 0.00 C ATOM 604 C GLY A 45 0.376 -11.381 1.917 1.00 0.00 C ATOM 605 O GLY A 45 -0.833 -11.611 1.965 1.00 0.00 O ATOM 0 H GLY A 45 3.178 -11.754 2.411 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.746 -12.427 0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.853 -13.460 1.749 1.00 0.00 H new ATOM 609 N VAL A 46 0.887 -10.164 2.077 1.00 0.00 N ATOM 610 CA VAL A 46 0.033 -9.007 2.323 1.00 0.00 C ATOM 611 C VAL A 46 0.574 -7.762 1.628 1.00 0.00 C ATOM 612 O VAL A 46 1.773 -7.652 1.374 1.00 0.00 O ATOM 613 CB VAL A 46 -0.108 -8.717 3.832 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.277 -7.778 4.090 1.00 0.00 C ATOM 615 CG2 VAL A 46 -0.274 -10.011 4.615 1.00 0.00 C ATOM 0 H VAL A 46 1.884 -9.954 2.041 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.948 -9.251 1.914 1.00 0.00 H new ATOM 0 HB VAL A 46 0.805 -8.228 4.173 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.360 -7.586 5.160 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -1.111 -6.838 3.564 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.198 -8.237 3.731 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.372 -9.784 5.677 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.168 -10.532 4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.598 -10.645 4.458 1.00 0.00 H new ATOM 625 N CYS A 47 -0.320 -6.824 1.328 1.00 0.00 N ATOM 626 CA CYS A 47 0.065 -5.584 0.669 1.00 0.00 C ATOM 627 C CYS A 47 0.253 -4.471 1.691 1.00 0.00 C ATOM 628 O CYS A 47 -0.720 -3.951 2.240 1.00 0.00 O ATOM 629 CB CYS A 47 -0.991 -5.174 -0.360 1.00 0.00 C ATOM 630 SG CYS A 47 -0.609 -3.623 -1.238 1.00 0.00 S ATOM 0 H CYS A 47 -1.316 -6.901 1.532 1.00 0.00 H new ATOM 0 HA CYS A 47 1.011 -5.752 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.102 -5.975 -1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.952 -5.067 0.144 1.00 0.00 H new ATOM 635 N VAL A 48 1.510 -4.114 1.941 1.00 0.00 N ATOM 636 CA VAL A 48 1.840 -3.064 2.899 1.00 0.00 C ATOM 637 C VAL A 48 2.477 -1.865 2.198 1.00 0.00 C ATOM 638 O VAL A 48 2.960 -1.982 1.072 1.00 0.00 O ATOM 639 CB VAL A 48 2.804 -3.580 3.987 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.041 -4.343 5.058 1.00 0.00 C ATOM 641 CG2 VAL A 48 3.890 -4.452 3.374 1.00 0.00 C ATOM 0 H VAL A 48 2.320 -4.539 1.490 1.00 0.00 H new ATOM 0 HA VAL A 48 0.906 -2.755 3.368 1.00 0.00 H new ATOM 0 HB VAL A 48 3.284 -2.721 4.456 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.738 -4.699 5.817 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.306 -3.684 5.521 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.531 -5.194 4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.559 -4.805 4.159 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.432 -5.306 2.875 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.458 -3.870 2.648 1.00 0.00 H new ATOM 651 N PRO A 49 2.483 -0.691 2.854 1.00 0.00 N ATOM 652 CA PRO A 49 3.064 0.526 2.278 1.00 0.00 C ATOM 653 C PRO A 49 4.587 0.494 2.254 1.00 0.00 C ATOM 654 O PRO A 49 5.219 -0.147 3.093 1.00 0.00 O ATOM 655 CB PRO A 49 2.569 1.629 3.212 1.00 0.00 C ATOM 656 CG PRO A 49 2.358 0.951 4.522 1.00 0.00 C ATOM 657 CD PRO A 49 1.926 -0.455 4.201 1.00 0.00 C ATOM 0 HA PRO A 49 2.770 0.662 1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.299 2.434 3.296 1.00 0.00 H new ATOM 0 HB3 PRO A 49 1.645 2.074 2.844 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.274 0.952 5.113 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.599 1.467 5.110 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.315 -1.169 4.926 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.840 -0.552 4.209 1.00 0.00 H new ATOM 665 N PHE A 50 5.172 1.194 1.286 1.00 0.00 N ATOM 666 CA PHE A 50 6.623 1.250 1.154 1.00 0.00 C ATOM 667 C PHE A 50 7.065 2.585 0.557 1.00 0.00 C ATOM 668 O PHE A 50 6.239 3.372 0.094 1.00 0.00 O ATOM 669 CB PHE A 50 7.126 0.081 0.299 1.00 0.00 C ATOM 670 CG PHE A 50 7.140 0.357 -1.179 1.00 0.00 C ATOM 671 CD1 PHE A 50 5.961 0.595 -1.865 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.335 0.373 -1.877 1.00 0.00 C ATOM 673 CE1 PHE A 50 5.976 0.845 -3.226 1.00 0.00 C ATOM 674 CE2 PHE A 50 8.357 0.622 -3.236 1.00 0.00 C ATOM 675 CZ PHE A 50 7.175 0.857 -3.911 1.00 0.00 C ATOM 0 H PHE A 50 4.663 1.730 0.583 1.00 0.00 H new ATOM 0 HA PHE A 50 7.061 1.165 2.149 1.00 0.00 H new ATOM 0 HB2 PHE A 50 8.135 -0.179 0.618 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.498 -0.789 0.488 1.00 0.00 H new ATOM 0 HD1 PHE A 50 5.021 0.585 -1.333 1.00 0.00 H new ATOM 0 HD2 PHE A 50 9.261 0.189 -1.353 1.00 0.00 H new ATOM 0 HE1 PHE A 50 5.051 1.031 -3.752 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.296 0.633 -3.769 1.00 0.00 H new ATOM 0 HZ PHE A 50 7.189 1.050 -4.974 1.00 0.00 H new ATOM 685 N ASP A 51 8.371 2.831 0.570 1.00 0.00 N ATOM 686 CA ASP A 51 8.920 4.069 0.029 1.00 0.00 C ATOM 687 C ASP A 51 9.383 3.875 -1.411 1.00 0.00 C ATOM 688 O ASP A 51 8.961 4.601 -2.312 1.00 0.00 O ATOM 689 CB ASP A 51 10.088 4.554 0.892 1.00 0.00 C ATOM 690 CG ASP A 51 9.654 5.565 1.935 1.00 0.00 C ATOM 691 OD1 ASP A 51 8.545 5.411 2.488 1.00 0.00 O ATOM 692 OD2 ASP A 51 10.424 6.513 2.198 1.00 0.00 O ATOM 0 H ASP A 51 9.068 2.190 0.949 1.00 0.00 H new ATOM 0 HA ASP A 51 8.132 4.822 0.040 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.549 3.700 1.388 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.849 5.000 0.252 1.00 0.00 H new ATOM 697 N GLY A 52 10.252 2.892 -1.621 1.00 0.00 N ATOM 698 CA GLY A 52 10.757 2.620 -2.954 1.00 0.00 C ATOM 699 C GLY A 52 11.570 1.342 -3.017 1.00 0.00 C ATOM 700 O GLY A 52 11.531 0.622 -4.014 1.00 0.00 O ATOM 0 H GLY A 52 10.616 2.279 -0.892 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.920 2.549 -3.649 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.374 3.456 -3.283 1.00 0.00 H new