USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 323 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 33 LYS NZ :NH3+ 162:sc= 0.00306 (180deg=0) USER MOD Set 1.2: A 44 TYR OH : rot 30:sc= 0.00486 USER MOD Set 2.1: A 6 ASN :FLIP amide:sc= -0.598 F(o=-2.8,f=-0.52) USER MOD Set 2.2: A 8 THR OG1 : rot 180:sc= 0.0766 USER MOD Set 3.1: A 2 SER OG : rot 25:sc= 0.835 USER MOD Set 3.2: A 13 TYR OH : rot -101:sc= -0.231 USER MOD Single : A 1 LYS N :NH3+ 166:sc=-0.000233 (180deg=-0.126) USER MOD Single : A 1 LYS NZ :NH3+ 154:sc= -1.53! (180deg=-1.86!) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.562 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -2.14! C(o=-2.1!,f=-2.9!) USER MOD Single : A 15 THR OG1 : rot 60:sc= -0.569! USER MOD Single : A 22 SER OG : rot 180:sc= -0.461 USER MOD Single : A 24 GLN : amide:sc= -0.221 K(o=-0.22,f=-2.5!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 90:sc= -3.15! USER MOD Single : A 36 SER OG : rot 180:sc=-0.00345 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0642 USER MOD Single : A 42 SER OG : rot -57:sc= 0.0208 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.040 2.658 5.895 1.00 0.00 N ATOM 2 CA LYS A 1 0.832 2.649 4.728 1.00 0.00 C ATOM 3 C LYS A 1 1.238 1.230 4.372 1.00 0.00 C ATOM 4 O LYS A 1 0.903 0.282 5.077 1.00 0.00 O ATOM 5 CB LYS A 1 2.039 3.501 5.068 1.00 0.00 C ATOM 6 CG LYS A 1 2.883 2.940 6.199 1.00 0.00 C ATOM 7 CD LYS A 1 2.627 3.675 7.504 1.00 0.00 C ATOM 8 CE LYS A 1 2.812 2.756 8.706 1.00 0.00 C ATOM 9 NZ LYS A 1 1.507 2.238 9.211 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.115 3.627 6.265 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.984 2.316 5.625 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.356 2.037 6.629 1.00 0.00 H new ATOM 0 HA LYS A 1 0.319 3.053 3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.661 3.605 4.179 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.702 4.501 5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.662 1.880 6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.939 3.016 5.939 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.307 4.523 7.585 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.614 4.077 7.504 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.453 1.919 8.429 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.322 3.297 9.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.658 1.329 9.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.097 2.922 9.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.855 2.101 8.412 1.00 0.00 H new ATOM 25 N SER A 2 1.986 1.103 3.281 1.00 0.00 N ATOM 26 CA SER A 2 2.464 -0.153 2.829 1.00 0.00 C ATOM 27 C SER A 2 3.677 -0.008 1.922 1.00 0.00 C ATOM 28 O SER A 2 3.953 1.050 1.415 1.00 0.00 O ATOM 29 CB SER A 2 1.351 -0.878 2.096 1.00 0.00 C ATOM 30 OG SER A 2 0.531 -1.587 3.005 1.00 0.00 O ATOM 0 H SER A 2 2.268 1.890 2.696 1.00 0.00 H new ATOM 0 HA SER A 2 2.777 -0.729 3.700 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.749 -0.161 1.539 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.778 -1.569 1.369 1.00 0.00 H new ATOM 0 HG SER A 2 0.588 -1.170 3.890 1.00 0.00 H new ATOM 36 N CYS A 3 4.405 -1.082 1.728 1.00 0.00 N ATOM 37 CA CYS A 3 5.594 -1.061 0.880 1.00 0.00 C ATOM 38 C CYS A 3 5.287 -1.586 -0.440 1.00 0.00 C ATOM 39 O CYS A 3 5.126 -2.788 -0.625 1.00 0.00 O ATOM 40 CB CYS A 3 6.721 -1.864 1.526 1.00 0.00 C ATOM 41 SG CYS A 3 8.050 -0.880 2.263 1.00 0.00 S ATOM 0 H CYS A 3 4.201 -1.991 2.144 1.00 0.00 H new ATOM 0 HA CYS A 3 5.923 -0.028 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.293 -2.502 2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.154 -2.522 0.773 1.00 0.00 H new ATOM 46 N CYS A 4 5.213 -0.700 -1.416 1.00 0.00 N ATOM 47 CA CYS A 4 4.926 -1.070 -2.797 1.00 0.00 C ATOM 48 C CYS A 4 6.077 -0.691 -3.720 1.00 0.00 C ATOM 49 O CYS A 4 6.681 0.317 -3.548 1.00 0.00 O ATOM 50 CB CYS A 4 3.624 -0.435 -3.268 1.00 0.00 C ATOM 51 SG CYS A 4 2.530 -1.529 -4.200 1.00 0.00 S ATOM 0 H CYS A 4 5.350 0.301 -1.277 1.00 0.00 H new ATOM 0 HA CYS A 4 4.811 -2.153 -2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.084 -0.063 -2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.863 0.429 -3.888 1.00 0.00 H new ATOM 56 N PRO A 5 6.409 -1.516 -4.709 1.00 0.00 N ATOM 57 CA PRO A 5 7.494 -1.267 -5.658 1.00 0.00 C ATOM 58 C PRO A 5 7.556 0.117 -6.130 1.00 0.00 C ATOM 59 O PRO A 5 8.463 0.854 -5.755 1.00 0.00 O ATOM 60 CB PRO A 5 7.166 -2.198 -6.841 1.00 0.00 C ATOM 61 CG PRO A 5 5.899 -2.908 -6.484 1.00 0.00 C ATOM 62 CD PRO A 5 5.757 -2.799 -4.991 1.00 0.00 C ATOM 0 HA PRO A 5 8.461 -1.448 -5.190 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.045 -1.627 -7.762 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.975 -2.909 -7.011 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.045 -2.456 -6.989 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.938 -3.952 -6.795 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.712 -2.801 -4.680 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.245 -3.626 -4.474 1.00 0.00 H new ATOM 70 N ASN A 6 6.598 0.516 -6.967 1.00 0.00 N ATOM 71 CA ASN A 6 6.572 1.876 -7.489 1.00 0.00 C ATOM 72 C ASN A 6 5.372 2.654 -6.956 1.00 0.00 C ATOM 73 O ASN A 6 4.372 2.066 -6.536 1.00 0.00 O ATOM 74 CB ASN A 6 6.537 1.859 -9.020 1.00 0.00 C ATOM 75 CG ASN A 6 5.688 0.733 -9.581 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.393 0.766 -9.296 1.00 0.00 O flip ATOM 77 ND2 ASN A 6 6.190 -0.120 -10.264 1.00 0.00 N flip ATOM 0 H ASN A 6 5.837 -0.080 -7.294 1.00 0.00 H new ATOM 0 HA ASN A 6 7.481 2.375 -7.153 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.150 2.812 -9.380 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.554 1.764 -9.400 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.192 -0.098 -10.452 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.614 -0.865 -10.655 1.00 0.00 H new ATOM 84 N THR A 7 5.484 3.976 -6.988 1.00 0.00 N ATOM 85 CA THR A 7 4.415 4.856 -6.514 1.00 0.00 C ATOM 86 C THR A 7 3.077 4.492 -7.142 1.00 0.00 C ATOM 87 O THR A 7 2.019 4.796 -6.589 1.00 0.00 O ATOM 88 CB THR A 7 4.756 6.313 -6.811 1.00 0.00 C ATOM 89 OG1 THR A 7 6.027 6.655 -6.280 1.00 0.00 O ATOM 90 CG2 THR A 7 3.747 7.293 -6.248 1.00 0.00 C ATOM 0 H THR A 7 6.307 4.467 -7.338 1.00 0.00 H new ATOM 0 HA THR A 7 4.328 4.723 -5.436 1.00 0.00 H new ATOM 0 HB THR A 7 4.749 6.391 -7.898 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.225 7.593 -6.484 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.050 8.310 -6.496 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.766 7.092 -6.678 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.698 7.183 -5.165 1.00 0.00 H new ATOM 98 N THR A 8 3.128 3.841 -8.297 1.00 0.00 N ATOM 99 CA THR A 8 1.915 3.431 -8.998 1.00 0.00 C ATOM 100 C THR A 8 1.020 2.618 -8.068 1.00 0.00 C ATOM 101 O THR A 8 -0.120 2.827 -8.013 1.00 0.00 O ATOM 102 CB THR A 8 2.267 2.617 -10.239 1.00 0.00 C ATOM 103 OG1 THR A 8 3.557 2.950 -10.711 1.00 0.00 O ATOM 104 CG2 THR A 8 1.292 2.811 -11.383 1.00 0.00 C ATOM 0 H THR A 8 3.995 3.585 -8.769 1.00 0.00 H new ATOM 0 HA THR A 8 1.375 4.324 -9.312 1.00 0.00 H new ATOM 0 HB THR A 8 2.222 1.576 -9.920 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.763 2.415 -11.506 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.603 2.203 -12.233 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.294 2.508 -11.066 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.277 3.861 -11.674 1.00 0.00 H new ATOM 112 N GLY A 9 1.637 1.703 -7.334 1.00 0.00 N ATOM 113 CA GLY A 9 0.887 0.885 -6.401 1.00 0.00 C ATOM 114 C GLY A 9 0.186 1.728 -5.375 1.00 0.00 C ATOM 115 O GLY A 9 -0.891 1.440 -5.007 1.00 0.00 O ATOM 0 H GLY A 9 2.639 1.512 -7.367 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.155 0.288 -6.945 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.561 0.188 -5.903 1.00 0.00 H new ATOM 119 N ARG A 10 0.840 2.788 -4.928 1.00 0.00 N ATOM 120 CA ARG A 10 0.279 3.692 -3.953 1.00 0.00 C ATOM 121 C ARG A 10 -0.982 4.261 -4.499 1.00 0.00 C ATOM 122 O ARG A 10 -1.885 4.626 -3.746 1.00 0.00 O ATOM 123 CB ARG A 10 1.227 4.833 -3.630 1.00 0.00 C ATOM 124 CG ARG A 10 1.875 4.706 -2.261 1.00 0.00 C ATOM 125 CD ARG A 10 1.014 5.323 -1.172 1.00 0.00 C ATOM 126 NE ARG A 10 0.084 4.362 -0.647 1.00 0.00 N ATOM 127 CZ ARG A 10 -0.555 4.535 0.439 1.00 0.00 C ATOM 128 NH1 ARG A 10 -0.387 5.642 1.133 1.00 0.00 N ATOM 129 NH2 ARG A 10 -1.408 3.609 0.820 1.00 0.00 N ATOM 0 H ARG A 10 1.779 3.041 -5.236 1.00 0.00 H new ATOM 0 HA ARG A 10 0.096 3.131 -3.036 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.006 4.875 -4.391 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.681 5.775 -3.680 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.047 3.653 -2.036 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.850 5.193 -2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.649 5.697 -0.369 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.471 6.179 -1.573 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.071 3.500 -1.170 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.256 6.360 0.799 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.900 5.781 2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.545 2.775 0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.933 3.725 1.687 1.00 0.00 H new ATOM 143 N ASN A 11 -1.077 4.313 -5.827 1.00 0.00 N ATOM 144 CA ASN A 11 -2.275 4.823 -6.486 1.00 0.00 C ATOM 145 C ASN A 11 -3.437 3.879 -6.232 1.00 0.00 C ATOM 146 O ASN A 11 -4.488 4.292 -5.736 1.00 0.00 O ATOM 147 CB ASN A 11 -2.034 4.972 -7.989 1.00 0.00 C ATOM 148 CG ASN A 11 -2.732 6.190 -8.562 1.00 0.00 C ATOM 149 OD1 ASN A 11 -3.848 6.102 -9.073 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.067 7.341 -8.485 1.00 0.00 N ATOM 0 H ASN A 11 -0.341 4.009 -6.464 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.515 5.805 -6.077 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.963 5.046 -8.178 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.387 4.078 -8.502 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.481 8.195 -8.858 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.144 7.369 -8.053 1.00 0.00 H new ATOM 157 N ILE A 12 -3.238 2.608 -6.553 1.00 0.00 N ATOM 158 CA ILE A 12 -4.264 1.594 -6.345 1.00 0.00 C ATOM 159 C ILE A 12 -4.643 1.532 -4.874 1.00 0.00 C ATOM 160 O ILE A 12 -5.822 1.522 -4.529 1.00 0.00 O ATOM 161 CB ILE A 12 -3.771 0.238 -6.796 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.260 0.300 -8.235 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.886 -0.747 -6.665 1.00 0.00 C ATOM 164 CD1 ILE A 12 -2.016 -0.488 -8.475 1.00 0.00 C ATOM 0 H ILE A 12 -2.373 2.253 -6.960 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.139 1.865 -6.935 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.937 -0.076 -6.168 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.041 -0.063 -8.903 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.074 1.341 -8.498 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.543 -1.730 -6.988 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.206 -0.798 -5.624 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.724 -0.433 -7.287 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.720 -0.391 -9.520 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.218 -0.112 -7.835 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.200 -1.538 -8.246 1.00 0.00 H new ATOM 176 N TYR A 13 -3.630 1.509 -4.010 1.00 0.00 N ATOM 177 CA TYR A 13 -3.847 1.464 -2.573 1.00 0.00 C ATOM 178 C TYR A 13 -4.724 2.640 -2.156 1.00 0.00 C ATOM 179 O TYR A 13 -5.608 2.506 -1.317 1.00 0.00 O ATOM 180 CB TYR A 13 -2.512 1.522 -1.838 1.00 0.00 C ATOM 181 CG TYR A 13 -2.389 0.517 -0.712 1.00 0.00 C ATOM 182 CD1 TYR A 13 -2.979 0.760 0.459 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.681 -0.589 -0.881 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.868 -0.106 1.486 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.560 -1.507 0.103 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.156 -1.252 1.293 1.00 0.00 C ATOM 187 OH TYR A 13 -2.041 -2.162 2.318 1.00 0.00 O ATOM 0 H TYR A 13 -2.648 1.521 -4.286 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.347 0.530 -2.314 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.707 1.353 -2.553 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.374 2.525 -1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.555 1.665 0.586 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.189 -0.761 -1.827 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.332 0.103 2.439 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.003 -2.419 -0.055 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.167 -2.060 2.749 1.00 0.00 H new ATOM 197 N ASN A 14 -4.459 3.792 -2.760 1.00 0.00 N ATOM 198 CA ASN A 14 -5.213 4.999 -2.462 1.00 0.00 C ATOM 199 C ASN A 14 -6.648 4.882 -2.975 1.00 0.00 C ATOM 200 O ASN A 14 -7.600 5.162 -2.245 1.00 0.00 O ATOM 201 CB ASN A 14 -4.531 6.224 -3.075 1.00 0.00 C ATOM 202 CG ASN A 14 -3.975 7.164 -2.019 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.721 7.902 -1.381 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.662 7.143 -1.843 1.00 0.00 N ATOM 0 H ASN A 14 -3.727 3.914 -3.459 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.242 5.121 -1.379 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.723 5.897 -3.729 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.247 6.762 -3.697 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.230 7.758 -1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.083 6.512 -2.397 1.00 0.00 H new ATOM 211 N THR A 15 -6.796 4.465 -4.229 1.00 0.00 N ATOM 212 CA THR A 15 -8.124 4.303 -4.816 1.00 0.00 C ATOM 213 C THR A 15 -8.969 3.362 -3.968 1.00 0.00 C ATOM 214 O THR A 15 -10.181 3.524 -3.862 1.00 0.00 O ATOM 215 CB THR A 15 -8.010 3.772 -6.247 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.708 3.979 -6.765 1.00 0.00 O ATOM 217 CG2 THR A 15 -8.995 4.408 -7.205 1.00 0.00 C ATOM 0 H THR A 15 -6.023 4.235 -4.853 1.00 0.00 H new ATOM 0 HA THR A 15 -8.613 5.277 -4.843 1.00 0.00 H new ATOM 0 HB THR A 15 -8.236 2.708 -6.173 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.054 3.518 -6.200 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.859 3.986 -8.201 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.012 4.213 -6.864 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.824 5.484 -7.241 1.00 0.00 H new ATOM 225 N CYS A 16 -8.302 2.385 -3.370 1.00 0.00 N ATOM 226 CA CYS A 16 -8.963 1.410 -2.515 1.00 0.00 C ATOM 227 C CYS A 16 -9.305 2.029 -1.164 1.00 0.00 C ATOM 228 O CYS A 16 -10.463 2.055 -0.757 1.00 0.00 O ATOM 229 CB CYS A 16 -8.056 0.208 -2.344 1.00 0.00 C ATOM 230 SG CYS A 16 -8.015 -0.472 -0.670 1.00 0.00 S ATOM 0 H CYS A 16 -7.296 2.246 -3.463 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.897 1.091 -2.979 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.378 -0.574 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.043 0.490 -2.632 1.00 0.00 H new ATOM 235 N ARG A 17 -8.283 2.521 -0.481 1.00 0.00 N ATOM 236 CA ARG A 17 -8.469 3.138 0.780 1.00 0.00 C ATOM 237 C ARG A 17 -9.568 4.193 0.749 1.00 0.00 C ATOM 238 O ARG A 17 -10.494 4.173 1.540 1.00 0.00 O ATOM 239 CB ARG A 17 -7.162 3.770 1.229 1.00 0.00 C ATOM 240 CG ARG A 17 -6.474 2.992 2.339 1.00 0.00 C ATOM 241 CD ARG A 17 -6.551 3.729 3.665 1.00 0.00 C ATOM 242 NE ARG A 17 -6.119 5.118 3.548 1.00 0.00 N ATOM 243 CZ ARG A 17 -6.191 5.999 4.543 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.685 5.649 5.724 1.00 0.00 N ATOM 245 NH2 ARG A 17 -5.770 7.245 4.355 1.00 0.00 N ATOM 0 H ARG A 17 -7.315 2.494 -0.801 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.779 2.367 1.485 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.489 3.845 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.356 4.786 1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.939 2.011 2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.430 2.825 2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.575 3.699 4.037 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.930 3.217 4.400 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.741 5.431 2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.015 4.696 5.877 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.735 6.333 6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.393 7.525 3.450 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.824 7.922 5.116 1.00 0.00 H new ATOM 259 N PHE A 18 -9.467 5.107 -0.158 1.00 0.00 N ATOM 260 CA PHE A 18 -10.452 6.165 -0.312 1.00 0.00 C ATOM 261 C PHE A 18 -11.689 5.639 -1.026 1.00 0.00 C ATOM 262 O PHE A 18 -12.714 6.319 -1.100 1.00 0.00 O ATOM 263 CB PHE A 18 -9.855 7.338 -1.084 1.00 0.00 C ATOM 264 CG PHE A 18 -8.784 8.077 -0.332 1.00 0.00 C ATOM 265 CD1 PHE A 18 -7.563 7.478 -0.083 1.00 0.00 C ATOM 266 CD2 PHE A 18 -9.011 9.362 0.094 1.00 0.00 C ATOM 267 CE1 PHE A 18 -6.577 8.156 0.577 1.00 0.00 C ATOM 268 CE2 PHE A 18 -8.026 10.045 0.792 1.00 0.00 C ATOM 269 CZ PHE A 18 -6.810 9.440 1.023 1.00 0.00 C ATOM 0 H PHE A 18 -8.698 5.155 -0.826 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.744 6.512 0.679 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.439 6.970 -2.022 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.652 8.035 -1.341 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.387 6.465 -0.413 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.956 9.841 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.619 7.688 0.749 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.211 11.046 1.153 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.036 9.973 1.555 1.00 0.00 H new ATOM 279 N GLY A 19 -11.589 4.419 -1.556 1.00 0.00 N ATOM 280 CA GLY A 19 -12.703 3.828 -2.257 1.00 0.00 C ATOM 281 C GLY A 19 -13.528 2.909 -1.377 1.00 0.00 C ATOM 282 O GLY A 19 -14.689 2.634 -1.673 1.00 0.00 O ATOM 0 H GLY A 19 -10.754 3.836 -1.508 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.342 4.620 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.331 3.266 -3.114 1.00 0.00 H new ATOM 286 N GLY A 20 -12.926 2.439 -0.282 1.00 0.00 N ATOM 287 CA GLY A 20 -13.627 1.551 0.580 1.00 0.00 C ATOM 288 C GLY A 20 -12.961 0.226 0.686 1.00 0.00 C ATOM 289 O GLY A 20 -13.611 -0.771 0.535 1.00 0.00 O ATOM 0 H GLY A 20 -11.974 2.666 0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.705 1.997 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.643 1.416 0.210 1.00 0.00 H new ATOM 293 N GLY A 21 -11.663 0.230 0.940 1.00 0.00 N ATOM 294 CA GLY A 21 -10.929 -0.964 1.074 1.00 0.00 C ATOM 295 C GLY A 21 -9.919 -0.911 2.201 1.00 0.00 C ATOM 296 O GLY A 21 -9.085 -0.010 2.258 1.00 0.00 O ATOM 0 H GLY A 21 -11.109 1.079 1.055 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.618 -1.790 1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.411 -1.173 0.138 1.00 0.00 H new ATOM 300 N SER A 22 -10.004 -1.884 3.099 1.00 0.00 N ATOM 301 CA SER A 22 -9.109 -1.967 4.235 1.00 0.00 C ATOM 302 C SER A 22 -7.672 -2.148 3.754 1.00 0.00 C ATOM 303 O SER A 22 -7.308 -1.660 2.690 1.00 0.00 O ATOM 304 CB SER A 22 -9.532 -3.122 5.141 1.00 0.00 C ATOM 305 OG SER A 22 -8.974 -4.348 4.709 1.00 0.00 O ATOM 0 H SER A 22 -10.695 -2.633 3.057 1.00 0.00 H new ATOM 0 HA SER A 22 -9.162 -1.041 4.808 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.217 -2.918 6.164 1.00 0.00 H new ATOM 0 HB3 SER A 22 -10.619 -3.199 5.151 1.00 0.00 H new ATOM 0 HG SER A 22 -9.261 -5.068 5.309 1.00 0.00 H new ATOM 311 N ARG A 23 -6.862 -2.848 4.539 1.00 0.00 N ATOM 312 CA ARG A 23 -5.475 -3.075 4.183 1.00 0.00 C ATOM 313 C ARG A 23 -5.316 -4.360 3.380 1.00 0.00 C ATOM 314 O ARG A 23 -4.557 -4.403 2.417 1.00 0.00 O ATOM 315 CB ARG A 23 -4.602 -3.101 5.437 1.00 0.00 C ATOM 316 CG ARG A 23 -4.598 -1.788 6.198 1.00 0.00 C ATOM 317 CD ARG A 23 -4.508 -0.602 5.260 1.00 0.00 C ATOM 318 NE ARG A 23 -5.821 -0.241 4.716 1.00 0.00 N ATOM 319 CZ ARG A 23 -6.678 0.504 5.340 1.00 0.00 C ATOM 320 NH1 ARG A 23 -6.394 0.991 6.540 1.00 0.00 N ATOM 321 NH2 ARG A 23 -7.837 0.797 4.764 1.00 0.00 N ATOM 0 H ARG A 23 -7.146 -3.266 5.425 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.146 -2.250 3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.952 -3.894 6.098 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.580 -3.351 5.153 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.505 -1.711 6.797 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.756 -1.770 6.890 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.087 0.251 5.792 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.827 -0.836 4.442 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.074 -0.597 3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.497 0.780 6.977 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.073 1.577 7.026 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.050 0.436 3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.515 1.383 5.251 1.00 0.00 H new ATOM 335 N GLN A 24 -6.045 -5.392 3.773 1.00 0.00 N ATOM 336 CA GLN A 24 -5.983 -6.663 3.067 1.00 0.00 C ATOM 337 C GLN A 24 -6.522 -6.491 1.658 1.00 0.00 C ATOM 338 O GLN A 24 -5.889 -6.894 0.683 1.00 0.00 O ATOM 339 CB GLN A 24 -6.777 -7.738 3.819 1.00 0.00 C ATOM 340 CG GLN A 24 -5.905 -8.786 4.490 1.00 0.00 C ATOM 341 CD GLN A 24 -6.570 -10.142 4.557 1.00 0.00 C ATOM 342 OE1 GLN A 24 -7.511 -10.425 3.814 1.00 0.00 O ATOM 343 NE2 GLN A 24 -6.085 -10.995 5.456 1.00 0.00 N ATOM 0 H GLN A 24 -6.682 -5.376 4.570 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.944 -6.987 3.013 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.397 -7.256 4.575 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.452 -8.233 3.121 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.965 -8.873 3.945 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.659 -8.456 5.499 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.304 -10.719 6.051 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.494 -11.925 5.550 1.00 0.00 H new ATOM 352 N VAL A 25 -7.688 -5.869 1.563 1.00 0.00 N ATOM 353 CA VAL A 25 -8.311 -5.615 0.276 1.00 0.00 C ATOM 354 C VAL A 25 -7.401 -4.750 -0.510 1.00 0.00 C ATOM 355 O VAL A 25 -7.224 -5.000 -1.702 1.00 0.00 O ATOM 356 CB VAL A 25 -9.678 -4.928 0.434 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.363 -4.791 -0.845 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.552 -5.690 1.412 1.00 0.00 C ATOM 0 H VAL A 25 -8.221 -5.531 2.364 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.482 -6.564 -0.232 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.494 -3.928 0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.325 -4.301 -0.692 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.754 -4.191 -1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.523 -5.778 -1.279 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.514 -5.187 1.509 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.708 -6.705 1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.062 -5.727 2.385 1.00 0.00 H new ATOM 368 N CYS A 26 -6.812 -3.743 0.077 1.00 0.00 N ATOM 369 CA CYS A 26 -5.894 -2.850 -0.567 1.00 0.00 C ATOM 370 C CYS A 26 -4.681 -3.635 -1.037 1.00 0.00 C ATOM 371 O CYS A 26 -4.193 -3.453 -2.154 1.00 0.00 O ATOM 372 CB CYS A 26 -5.453 -1.725 0.301 1.00 0.00 C ATOM 373 SG CYS A 26 -6.127 -0.086 -0.044 1.00 0.00 S ATOM 0 H CYS A 26 -6.967 -3.515 1.059 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.423 -2.404 -1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.700 -1.979 1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.367 -1.661 0.241 1.00 0.00 H new ATOM 378 N ALA A 27 -4.204 -4.523 -0.165 1.00 0.00 N ATOM 379 CA ALA A 27 -3.048 -5.351 -0.486 1.00 0.00 C ATOM 380 C ALA A 27 -3.311 -6.203 -1.716 1.00 0.00 C ATOM 381 O ALA A 27 -2.444 -6.381 -2.567 1.00 0.00 O ATOM 382 CB ALA A 27 -2.662 -6.219 0.630 1.00 0.00 C ATOM 0 H ALA A 27 -4.598 -4.685 0.762 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.225 -4.666 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.797 -6.817 0.344 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.410 -5.607 1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.492 -6.879 0.881 1.00 0.00 H new ATOM 388 N SER A 28 -4.527 -6.727 -1.808 1.00 0.00 N ATOM 389 CA SER A 28 -4.908 -7.555 -2.940 1.00 0.00 C ATOM 390 C SER A 28 -5.302 -6.686 -4.132 1.00 0.00 C ATOM 391 O SER A 28 -5.542 -7.193 -5.229 1.00 0.00 O ATOM 392 CB SER A 28 -6.060 -8.488 -2.561 1.00 0.00 C ATOM 393 OG SER A 28 -5.645 -9.449 -1.609 1.00 0.00 O ATOM 0 H SER A 28 -5.262 -6.593 -1.114 1.00 0.00 H new ATOM 0 HA SER A 28 -4.048 -8.163 -3.222 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.887 -7.904 -2.156 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.432 -8.992 -3.453 1.00 0.00 H new ATOM 0 HG SER A 28 -6.400 -10.032 -1.382 1.00 0.00 H new ATOM 399 N LEU A 29 -5.366 -5.370 -3.919 1.00 0.00 N ATOM 400 CA LEU A 29 -5.722 -4.442 -4.969 1.00 0.00 C ATOM 401 C LEU A 29 -4.470 -3.791 -5.549 1.00 0.00 C ATOM 402 O LEU A 29 -4.422 -3.459 -6.731 1.00 0.00 O ATOM 403 CB LEU A 29 -6.669 -3.369 -4.434 1.00 0.00 C ATOM 404 CG LEU A 29 -8.098 -3.433 -4.985 1.00 0.00 C ATOM 405 CD1 LEU A 29 -9.029 -4.098 -3.984 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.596 -2.036 -5.341 1.00 0.00 C ATOM 0 H LEU A 29 -5.173 -4.931 -3.019 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.229 -4.995 -5.759 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.710 -3.451 -3.348 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.251 -2.389 -4.664 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.090 -4.035 -5.893 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.038 -4.134 -4.394 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.683 -5.112 -3.783 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -9.034 -3.526 -3.056 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.612 -2.100 -5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.588 -1.409 -4.450 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.944 -1.599 -6.098 1.00 0.00 H new ATOM 418 N SER A 30 -3.461 -3.615 -4.701 1.00 0.00 N ATOM 419 CA SER A 30 -2.210 -3.005 -5.122 1.00 0.00 C ATOM 420 C SER A 30 -1.055 -4.003 -5.053 1.00 0.00 C ATOM 421 O SER A 30 0.000 -3.708 -5.486 1.00 0.00 O ATOM 422 CB SER A 30 -1.904 -1.788 -4.248 1.00 0.00 C ATOM 423 OG SER A 30 -3.037 -0.939 -4.145 1.00 0.00 O ATOM 0 H SER A 30 -3.488 -3.887 -3.718 1.00 0.00 H new ATOM 0 HA SER A 30 -2.319 -2.688 -6.159 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.600 -2.117 -3.254 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.066 -1.233 -4.671 1.00 0.00 H new ATOM 0 HG SER A 30 -3.580 -1.210 -3.375 1.00 0.00 H new ATOM 429 N GLY A 31 -1.323 -5.190 -4.500 1.00 0.00 N ATOM 430 CA GLY A 31 -0.318 -6.202 -4.392 1.00 0.00 C ATOM 431 C GLY A 31 0.857 -5.736 -3.615 1.00 0.00 C ATOM 432 O GLY A 31 1.952 -6.261 -3.799 1.00 0.00 O ATOM 0 H GLY A 31 -2.234 -5.455 -4.126 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.742 -7.085 -3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.003 -6.503 -5.389 1.00 0.00 H new ATOM 436 N CYS A 32 0.664 -4.752 -2.742 1.00 0.00 N ATOM 437 CA CYS A 32 1.760 -4.229 -1.940 1.00 0.00 C ATOM 438 C CYS A 32 1.917 -5.020 -0.651 1.00 0.00 C ATOM 439 O CYS A 32 1.064 -5.833 -0.315 1.00 0.00 O ATOM 440 CB CYS A 32 1.531 -2.753 -1.605 1.00 0.00 C ATOM 441 SG CYS A 32 0.911 -1.753 -2.996 1.00 0.00 S ATOM 0 H CYS A 32 -0.237 -4.304 -2.574 1.00 0.00 H new ATOM 0 HA CYS A 32 2.672 -4.326 -2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.821 -2.686 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.469 -2.323 -1.254 1.00 0.00 H new ATOM 446 N LYS A 33 3.018 -4.774 0.000 1.00 0.00 N ATOM 447 CA LYS A 33 3.304 -5.458 1.231 1.00 0.00 C ATOM 448 C LYS A 33 2.820 -4.628 2.415 1.00 0.00 C ATOM 449 O LYS A 33 3.292 -3.508 2.637 1.00 0.00 O ATOM 450 CB LYS A 33 4.803 -5.732 1.359 1.00 0.00 C ATOM 451 CG LYS A 33 5.129 -7.184 1.702 1.00 0.00 C ATOM 452 CD LYS A 33 5.345 -8.017 0.452 1.00 0.00 C ATOM 453 CE LYS A 33 6.538 -7.523 -0.307 1.00 0.00 C ATOM 454 NZ LYS A 33 7.141 -8.600 -1.109 1.00 0.00 N ATOM 0 H LYS A 33 3.730 -4.108 -0.298 1.00 0.00 H new ATOM 0 HA LYS A 33 2.778 -6.413 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.294 -5.469 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.219 -5.083 2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.024 -7.220 2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.316 -7.611 2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.487 -9.063 0.725 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.459 -7.970 -0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.243 -6.702 -0.960 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.277 -7.127 0.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.753 -8.187 -1.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.707 -9.217 -0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.389 -9.159 -1.561 1.00 0.00 H new ATOM 468 N ILE A 34 1.881 -5.176 3.177 1.00 0.00 N ATOM 469 CA ILE A 34 1.333 -4.484 4.337 1.00 0.00 C ATOM 470 C ILE A 34 2.435 -4.131 5.332 1.00 0.00 C ATOM 471 O ILE A 34 3.346 -4.923 5.579 1.00 0.00 O ATOM 472 CB ILE A 34 0.269 -5.337 5.049 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.739 -5.785 4.057 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.291 -4.563 6.200 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.385 -4.639 3.307 1.00 0.00 C ATOM 0 H ILE A 34 1.482 -6.100 3.012 1.00 0.00 H new ATOM 0 HA ILE A 34 0.867 -3.569 3.971 1.00 0.00 H new ATOM 0 HB ILE A 34 0.696 -6.245 5.476 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.263 -6.457 3.342 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.512 -6.359 4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.046 -5.163 6.709 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.510 -4.319 6.898 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.745 -3.643 5.833 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.112 -5.033 2.597 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.888 -3.979 4.014 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.620 -4.079 2.770 1.00 0.00 H new ATOM 487 N ILE A 35 2.346 -2.930 5.897 1.00 0.00 N ATOM 488 CA ILE A 35 3.335 -2.464 6.861 1.00 0.00 C ATOM 489 C ILE A 35 3.062 -3.032 8.254 1.00 0.00 C ATOM 490 O ILE A 35 1.929 -3.383 8.581 1.00 0.00 O ATOM 491 CB ILE A 35 3.361 -0.946 6.931 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.671 -0.473 7.551 1.00 0.00 C ATOM 493 CG2 ILE A 35 2.167 -0.415 7.714 1.00 0.00 C ATOM 494 CD1 ILE A 35 5.889 -0.867 6.746 1.00 0.00 C ATOM 0 H ILE A 35 1.599 -2.263 5.703 1.00 0.00 H new ATOM 0 HA ILE A 35 4.307 -2.820 6.519 1.00 0.00 H new ATOM 0 HB ILE A 35 3.293 -0.552 5.917 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.646 0.612 7.652 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.759 -0.885 8.556 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.210 0.674 7.749 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.244 -0.726 7.225 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.192 -0.812 8.729 1.00 0.00 H new ATOM 0 HD11 ILE A 35 6.787 -0.500 7.242 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.937 -1.953 6.666 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.822 -0.433 5.749 1.00 0.00 H new ATOM 506 N SER A 36 4.109 -3.120 9.065 1.00 0.00 N ATOM 507 CA SER A 36 3.981 -3.640 10.423 1.00 0.00 C ATOM 508 C SER A 36 4.643 -2.705 11.429 1.00 0.00 C ATOM 509 O SER A 36 5.188 -3.144 12.443 1.00 0.00 O ATOM 510 CB SER A 36 4.609 -5.033 10.522 1.00 0.00 C ATOM 511 OG SER A 36 6.027 -4.956 10.523 1.00 0.00 O ATOM 0 H SER A 36 5.055 -2.839 8.808 1.00 0.00 H new ATOM 0 HA SER A 36 2.919 -3.708 10.658 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.268 -5.525 11.433 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.276 -5.646 9.685 1.00 0.00 H new ATOM 0 HG SER A 36 6.404 -5.858 10.589 1.00 0.00 H new ATOM 517 N ALA A 37 4.592 -1.428 11.140 1.00 0.00 N ATOM 518 CA ALA A 37 5.187 -0.432 12.017 1.00 0.00 C ATOM 519 C ALA A 37 5.010 0.933 11.438 1.00 0.00 C ATOM 520 O ALA A 37 4.263 1.126 10.478 1.00 0.00 O ATOM 521 CB ALA A 37 6.661 -0.724 12.243 1.00 0.00 C ATOM 0 H ALA A 37 4.146 -1.047 10.306 1.00 0.00 H new ATOM 0 HA ALA A 37 4.680 -0.474 12.981 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.085 0.034 12.902 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.771 -1.707 12.702 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.186 -0.709 11.288 1.00 0.00 H new ATOM 527 N SER A 38 5.698 1.902 12.026 1.00 0.00 N ATOM 528 CA SER A 38 5.608 3.281 11.566 1.00 0.00 C ATOM 529 C SER A 38 6.646 3.577 10.485 1.00 0.00 C ATOM 530 O SER A 38 6.837 4.729 10.097 1.00 0.00 O ATOM 531 CB SER A 38 5.792 4.248 12.744 1.00 0.00 C ATOM 532 OG SER A 38 4.665 4.215 13.601 1.00 0.00 O ATOM 0 H SER A 38 6.323 1.760 12.820 1.00 0.00 H new ATOM 0 HA SER A 38 4.617 3.423 11.134 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.688 3.980 13.304 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.940 5.261 12.369 1.00 0.00 H new ATOM 0 HG SER A 38 4.802 4.837 14.346 1.00 0.00 H new ATOM 538 N THR A 39 7.306 2.531 10.003 1.00 0.00 N ATOM 539 CA THR A 39 8.319 2.677 8.967 1.00 0.00 C ATOM 540 C THR A 39 8.296 1.474 8.026 1.00 0.00 C ATOM 541 O THR A 39 7.628 0.485 8.298 1.00 0.00 O ATOM 542 CB THR A 39 9.698 2.811 9.604 1.00 0.00 C ATOM 543 OG1 THR A 39 9.642 3.644 10.746 1.00 0.00 O ATOM 544 CG2 THR A 39 10.744 3.385 8.667 1.00 0.00 C ATOM 0 H THR A 39 7.157 1.571 10.314 1.00 0.00 H new ATOM 0 HA THR A 39 8.101 3.576 8.390 1.00 0.00 H new ATOM 0 HB THR A 39 9.992 1.795 9.868 1.00 0.00 H new ATOM 0 HG1 THR A 39 10.535 3.717 11.142 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.700 3.452 9.186 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.848 2.737 7.797 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.436 4.379 8.344 1.00 0.00 H new ATOM 552 N CYS A 40 9.031 1.574 6.922 1.00 0.00 N ATOM 553 CA CYS A 40 9.097 0.507 5.950 1.00 0.00 C ATOM 554 C CYS A 40 10.539 0.041 5.743 1.00 0.00 C ATOM 555 O CYS A 40 11.456 0.858 5.663 1.00 0.00 O ATOM 556 CB CYS A 40 8.493 0.952 4.612 1.00 0.00 C ATOM 557 SG CYS A 40 7.218 -0.143 3.958 1.00 0.00 S ATOM 0 H CYS A 40 9.590 2.393 6.685 1.00 0.00 H new ATOM 0 HA CYS A 40 8.515 -0.330 6.337 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.069 1.949 4.734 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.294 1.034 3.877 1.00 0.00 H new ATOM 562 N PRO A 41 10.756 -1.244 5.648 1.00 0.00 N ATOM 563 CA PRO A 41 12.103 -1.797 5.446 1.00 0.00 C ATOM 564 C PRO A 41 12.615 -1.558 4.030 1.00 0.00 C ATOM 565 O PRO A 41 12.102 -0.711 3.310 1.00 0.00 O ATOM 566 CB PRO A 41 11.892 -3.275 5.700 1.00 0.00 C ATOM 567 CG PRO A 41 10.465 -3.513 5.353 1.00 0.00 C ATOM 568 CD PRO A 41 9.727 -2.282 5.729 1.00 0.00 C ATOM 0 HA PRO A 41 12.850 -1.337 6.093 1.00 0.00 H new ATOM 0 HB2 PRO A 41 12.556 -3.882 5.085 1.00 0.00 H new ATOM 0 HB3 PRO A 41 12.096 -3.532 6.739 1.00 0.00 H new ATOM 0 HG2 PRO A 41 10.354 -3.721 4.289 1.00 0.00 H new ATOM 0 HG3 PRO A 41 10.075 -4.378 5.889 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.899 -2.084 5.048 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.305 -2.355 6.731 1.00 0.00 H new ATOM 576 N SER A 42 13.630 -2.313 3.633 1.00 0.00 N ATOM 577 CA SER A 42 14.206 -2.186 2.300 1.00 0.00 C ATOM 578 C SER A 42 13.381 -2.944 1.278 1.00 0.00 C ATOM 579 O SER A 42 13.919 -3.651 0.435 1.00 0.00 O ATOM 580 CB SER A 42 15.651 -2.688 2.297 1.00 0.00 C ATOM 581 OG SER A 42 16.362 -2.186 1.179 1.00 0.00 O ATOM 0 H SER A 42 14.073 -3.022 4.217 1.00 0.00 H new ATOM 0 HA SER A 42 14.200 -1.131 2.025 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.148 -2.380 3.217 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.661 -3.778 2.279 1.00 0.00 H new ATOM 0 HG SER A 42 15.900 -2.445 0.354 1.00 0.00 H new ATOM 587 N ASP A 43 12.063 -2.796 1.371 1.00 0.00 N ATOM 588 CA ASP A 43 11.150 -3.466 0.466 1.00 0.00 C ATOM 589 C ASP A 43 10.453 -2.466 -0.391 1.00 0.00 C ATOM 590 O ASP A 43 9.236 -2.500 -0.536 1.00 0.00 O ATOM 591 CB ASP A 43 10.117 -4.270 1.255 1.00 0.00 C ATOM 592 CG ASP A 43 10.594 -5.677 1.574 1.00 0.00 C ATOM 593 OD1 ASP A 43 11.447 -6.196 0.828 1.00 0.00 O ATOM 594 OD2 ASP A 43 10.111 -6.250 2.573 1.00 0.00 O ATOM 0 H ASP A 43 11.606 -2.212 2.071 1.00 0.00 H new ATOM 0 HA ASP A 43 11.724 -4.144 -0.165 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.888 -3.748 2.184 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.190 -4.325 0.683 1.00 0.00 H new ATOM 599 N TYR A 44 11.247 -1.599 -0.973 1.00 0.00 N ATOM 600 CA TYR A 44 10.722 -0.581 -1.878 1.00 0.00 C ATOM 601 C TYR A 44 9.467 0.040 -1.305 1.00 0.00 C ATOM 602 O TYR A 44 8.347 -0.301 -1.643 1.00 0.00 O ATOM 603 CB TYR A 44 10.420 -1.165 -3.260 1.00 0.00 C ATOM 604 CG TYR A 44 10.005 -2.598 -3.243 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.952 -3.610 -3.332 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.667 -2.957 -3.135 1.00 0.00 C ATOM 607 CE1 TYR A 44 10.578 -4.943 -3.316 1.00 0.00 C ATOM 608 CE2 TYR A 44 8.288 -4.286 -3.119 1.00 0.00 C ATOM 609 CZ TYR A 44 9.247 -5.272 -3.208 1.00 0.00 C ATOM 610 OH TYR A 44 8.869 -6.597 -3.192 1.00 0.00 O ATOM 0 H TYR A 44 12.258 -1.571 -0.842 1.00 0.00 H new ATOM 0 HA TYR A 44 11.488 0.187 -1.988 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.630 -0.576 -3.726 1.00 0.00 H new ATOM 0 HB3 TYR A 44 11.306 -1.063 -3.886 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.998 -3.353 -3.415 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.913 -2.187 -3.063 1.00 0.00 H new ATOM 0 HE1 TYR A 44 11.326 -5.719 -3.388 1.00 0.00 H new ATOM 0 HE2 TYR A 44 7.244 -4.551 -3.037 1.00 0.00 H new ATOM 0 HH TYR A 44 9.585 -7.137 -2.796 1.00 0.00 H new ATOM 620 N PRO A 45 9.647 1.044 -0.435 1.00 0.00 N ATOM 621 CA PRO A 45 8.527 1.764 0.115 1.00 0.00 C ATOM 622 C PRO A 45 7.838 2.710 -0.791 1.00 0.00 C ATOM 623 O PRO A 45 7.967 3.929 -0.688 1.00 0.00 O ATOM 624 CB PRO A 45 9.197 2.552 1.242 1.00 0.00 C ATOM 625 CG PRO A 45 10.591 2.774 0.765 1.00 0.00 C ATOM 626 CD PRO A 45 10.952 1.562 -0.006 1.00 0.00 C ATOM 0 HA PRO A 45 7.732 1.070 0.388 1.00 0.00 H new ATOM 0 HB2 PRO A 45 8.685 3.497 1.425 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.182 1.995 2.179 1.00 0.00 H new ATOM 0 HG2 PRO A 45 10.654 3.666 0.142 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.272 2.922 1.603 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.591 1.800 -0.856 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.492 0.840 0.606 1.00 0.00 H new ATOM 634 N LYS A 46 7.091 2.139 -1.730 1.00 0.00 N ATOM 635 CA LYS A 46 6.371 2.932 -2.719 1.00 0.00 C ATOM 636 C LYS A 46 4.975 2.378 -2.951 1.00 0.00 C ATOM 637 O LYS A 46 4.395 1.815 -1.995 1.00 0.00 O ATOM 638 CB LYS A 46 7.152 2.970 -4.039 1.00 0.00 C ATOM 639 CG LYS A 46 7.412 4.378 -4.550 1.00 0.00 C ATOM 640 CD LYS A 46 8.553 4.399 -5.556 1.00 0.00 C ATOM 641 CE LYS A 46 9.858 4.842 -4.913 1.00 0.00 C ATOM 642 NZ LYS A 46 11.041 4.387 -5.689 1.00 0.00 N ATOM 643 OXT LYS A 46 4.460 2.514 -4.086 1.00 0.00 O ATOM 0 H LYS A 46 6.969 1.131 -1.827 1.00 0.00 H new ATOM 0 HA LYS A 46 6.274 3.947 -2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.106 2.460 -3.903 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.598 2.414 -4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.508 4.771 -5.014 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.651 5.033 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.678 3.405 -5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.304 5.073 -6.376 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.873 5.929 -4.833 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.915 4.447 -3.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.910 4.709 -5.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.042 3.348 -5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.000 4.784 -6.649 1.00 0.00 H new TER 657 LYS A 46