USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 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 24 SER OG : rot 180:sc= -0.738 USER MOD Set 1.2: A 39 HIS : no HD1:sc= -1.02 K(o=-1.8,f=-3.6) USER MOD Set 2.1: A 8 THR OG1 : rot 27:sc= -0.73! USER MOD Set 2.2: A 9 SER OG : rot 180:sc= -0.953 USER MOD Set 2.3: A 12 GLN : amide:sc= -0.945! C(o=-2.6!,f=-5.5!) USER MOD Single : A 1 THR N :NH3+ 155:sc= 0.234 (180deg=0.0823) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0454) USER MOD Single : A 20 GLN : amide:sc= -0.131 K(o=-0.13,f=-2.4!) USER MOD Single : A 23 GLN : amide:sc= -0.43 K(o=-0.43,f=-3.2!) USER MOD Single : A 28 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.389) USER MOD Single : A 30 MET CE :methyl 164:sc= -0.0252 (180deg=-0.509) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -113:sc= -0.763 (180deg=-1.09) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.0716 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.813 0.133 0.011 1.00 0.00 N ATOM 2 CA THR A 1 2.667 1.042 1.183 1.00 0.00 C ATOM 3 C THR A 1 1.544 0.532 2.088 1.00 0.00 C ATOM 4 O THR A 1 0.733 -0.280 1.689 1.00 0.00 O ATOM 5 CB THR A 1 2.330 2.454 0.696 1.00 0.00 C ATOM 6 OG1 THR A 1 3.478 3.034 0.095 1.00 0.00 O ATOM 7 CG2 THR A 1 1.883 3.311 1.881 1.00 0.00 C ATOM 0 H1 THR A 1 3.234 0.656 -0.783 1.00 0.00 H new ATOM 0 H2 THR A 1 3.429 -0.665 0.266 1.00 0.00 H new ATOM 0 H3 THR A 1 1.878 -0.226 -0.268 1.00 0.00 H new ATOM 0 HA THR A 1 3.602 1.065 1.743 1.00 0.00 H new ATOM 0 HB THR A 1 1.524 2.403 -0.037 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.262 3.937 -0.218 1.00 0.00 H new ATOM 0 HG21 THR A 1 1.643 4.316 1.533 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.000 2.866 2.340 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.686 3.363 2.616 1.00 0.00 H new ATOM 17 N ILE A 2 1.491 1.001 3.304 1.00 0.00 N ATOM 18 CA ILE A 2 0.422 0.546 4.237 1.00 0.00 C ATOM 19 C ILE A 2 0.076 1.681 5.197 1.00 0.00 C ATOM 20 O ILE A 2 0.920 2.476 5.565 1.00 0.00 O ATOM 21 CB ILE A 2 0.916 -0.653 5.047 1.00 0.00 C ATOM 22 CG1 ILE A 2 1.913 -1.467 4.216 1.00 0.00 C ATOM 23 CG2 ILE A 2 -0.272 -1.538 5.428 1.00 0.00 C ATOM 24 CD1 ILE A 2 3.283 -0.789 4.254 1.00 0.00 C ATOM 0 H ILE A 2 2.144 1.682 3.693 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.458 0.260 3.661 1.00 0.00 H new ATOM 0 HB ILE A 2 1.409 -0.295 5.951 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.987 -2.481 4.608 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.564 -1.548 3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.081 -2.392 6.005 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.977 -0.962 6.027 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.767 -1.891 4.524 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.992 -1.368 3.663 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.203 0.217 3.841 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.632 -0.731 5.285 1.00 0.00 H new ATOM 36 N ILE A 3 -1.156 1.766 5.609 1.00 0.00 N ATOM 37 CA ILE A 3 -1.554 2.841 6.540 1.00 0.00 C ATOM 38 C ILE A 3 -1.622 2.282 7.965 1.00 0.00 C ATOM 39 O ILE A 3 -1.721 1.088 8.169 1.00 0.00 O ATOM 40 CB ILE A 3 -2.918 3.389 6.114 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.051 2.500 6.642 1.00 0.00 C ATOM 42 CG2 ILE A 3 -2.990 3.432 4.589 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.393 3.190 6.389 1.00 0.00 C ATOM 0 H ILE A 3 -1.905 1.130 5.336 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.822 3.648 6.517 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.034 4.391 6.528 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.029 1.529 6.146 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.918 2.317 7.708 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.960 3.822 4.281 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.201 4.079 4.206 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.860 2.426 4.190 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.201 2.562 6.763 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.411 4.150 6.905 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.523 3.351 5.319 1.00 0.00 H new ATOM 55 N ASN A 4 -1.572 3.134 8.951 1.00 0.00 N ATOM 56 CA ASN A 4 -1.638 2.647 10.357 1.00 0.00 C ATOM 57 C ASN A 4 -3.099 2.600 10.811 1.00 0.00 C ATOM 58 O ASN A 4 -3.497 3.294 11.724 1.00 0.00 O ATOM 59 CB ASN A 4 -0.851 3.595 11.264 1.00 0.00 C ATOM 60 CG ASN A 4 0.130 2.788 12.114 1.00 0.00 C ATOM 61 OD1 ASN A 4 -0.262 2.138 13.062 1.00 0.00 O ATOM 62 ND2 ASN A 4 1.401 2.802 11.814 1.00 0.00 N ATOM 0 H ASN A 4 -1.488 4.145 8.844 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.206 1.648 10.417 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.311 4.327 10.663 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.534 4.151 11.906 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.064 2.267 12.376 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.731 3.348 11.018 1.00 0.00 H new ATOM 69 N VAL A 5 -3.901 1.785 10.180 1.00 0.00 N ATOM 70 CA VAL A 5 -5.335 1.696 10.579 1.00 0.00 C ATOM 71 C VAL A 5 -5.815 0.249 10.450 1.00 0.00 C ATOM 72 O VAL A 5 -5.313 -0.514 9.649 1.00 0.00 O ATOM 73 CB VAL A 5 -6.175 2.592 9.667 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.660 2.351 9.941 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.838 4.058 9.946 1.00 0.00 C ATOM 0 H VAL A 5 -3.626 1.178 9.407 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.443 2.024 11.613 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.956 2.358 8.625 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.258 2.990 9.291 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.901 1.306 9.745 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.881 2.585 10.982 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.435 4.699 9.297 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.059 4.290 10.988 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.780 4.231 9.752 1.00 0.00 H new ATOM 85 N LYS A 6 -6.785 -0.134 11.236 1.00 0.00 N ATOM 86 CA LYS A 6 -7.299 -1.523 11.168 1.00 0.00 C ATOM 87 C LYS A 6 -8.524 -1.566 10.252 1.00 0.00 C ATOM 88 O LYS A 6 -9.073 -0.545 9.888 1.00 0.00 O ATOM 89 CB LYS A 6 -7.692 -1.987 12.568 1.00 0.00 C ATOM 90 CG LYS A 6 -6.729 -1.408 13.611 1.00 0.00 C ATOM 91 CD LYS A 6 -7.399 -1.422 14.988 1.00 0.00 C ATOM 92 CE LYS A 6 -7.935 -2.824 15.286 1.00 0.00 C ATOM 93 NZ LYS A 6 -6.806 -3.717 15.668 1.00 0.00 N ATOM 0 H LYS A 6 -7.243 0.463 11.925 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.525 -2.181 10.772 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.712 -1.672 12.790 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.678 -3.076 12.615 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.809 -1.992 13.636 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.452 -0.389 13.340 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.683 -1.125 15.755 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.213 -0.698 15.015 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.667 -2.781 16.092 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.448 -3.223 14.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.170 -4.670 15.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.123 -3.767 14.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.336 -3.339 16.515 1.00 0.00 H new ATOM 107 N CYS A 7 -8.950 -2.738 9.863 1.00 0.00 N ATOM 108 CA CYS A 7 -10.131 -2.839 8.957 1.00 0.00 C ATOM 109 C CYS A 7 -10.800 -4.200 9.096 1.00 0.00 C ATOM 110 O CYS A 7 -10.197 -5.170 9.508 1.00 0.00 O ATOM 111 CB CYS A 7 -9.657 -2.705 7.515 1.00 0.00 C ATOM 112 SG CYS A 7 -8.167 -3.701 7.315 1.00 0.00 S ATOM 0 H CYS A 7 -8.532 -3.628 10.133 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.838 -2.052 9.221 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.433 -3.040 6.827 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.451 -1.661 7.278 1.00 0.00 H new ATOM 117 N THR A 8 -12.031 -4.280 8.690 1.00 0.00 N ATOM 118 CA THR A 8 -12.750 -5.575 8.717 1.00 0.00 C ATOM 119 C THR A 8 -12.979 -5.997 7.264 1.00 0.00 C ATOM 120 O THR A 8 -13.401 -7.099 6.976 1.00 0.00 O ATOM 121 CB THR A 8 -14.092 -5.412 9.434 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.738 -4.238 8.962 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.858 -5.296 10.942 1.00 0.00 C ATOM 0 H THR A 8 -12.575 -3.493 8.336 1.00 0.00 H new ATOM 0 HA THR A 8 -12.171 -6.329 9.251 1.00 0.00 H new ATOM 0 HB THR A 8 -14.720 -6.280 9.233 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.441 -4.046 8.048 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.815 -5.180 11.451 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.362 -6.197 11.304 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.230 -4.429 11.147 1.00 0.00 H new ATOM 131 N SER A 9 -12.686 -5.109 6.347 1.00 0.00 N ATOM 132 CA SER A 9 -12.858 -5.414 4.900 1.00 0.00 C ATOM 133 C SER A 9 -12.139 -4.328 4.095 1.00 0.00 C ATOM 134 O SER A 9 -12.226 -3.163 4.427 1.00 0.00 O ATOM 135 CB SER A 9 -14.347 -5.412 4.547 1.00 0.00 C ATOM 136 OG SER A 9 -14.918 -4.170 4.931 1.00 0.00 O ATOM 0 H SER A 9 -12.330 -4.174 6.546 1.00 0.00 H new ATOM 0 HA SER A 9 -12.442 -6.395 4.669 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.479 -5.571 3.477 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.854 -6.232 5.056 1.00 0.00 H new ATOM 0 HG SER A 9 -15.872 -4.165 4.705 1.00 0.00 H new ATOM 142 N PRO A 10 -11.448 -4.731 3.063 1.00 0.00 N ATOM 143 CA PRO A 10 -10.711 -3.787 2.210 1.00 0.00 C ATOM 144 C PRO A 10 -11.677 -2.766 1.606 1.00 0.00 C ATOM 145 O PRO A 10 -11.273 -1.742 1.096 1.00 0.00 O ATOM 146 CB PRO A 10 -10.073 -4.656 1.119 1.00 0.00 C ATOM 147 CG PRO A 10 -10.458 -6.127 1.408 1.00 0.00 C ATOM 148 CD PRO A 10 -11.347 -6.144 2.662 1.00 0.00 C ATOM 0 HA PRO A 10 -9.960 -3.220 2.761 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.427 -4.354 0.133 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.990 -4.537 1.119 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.988 -6.557 0.558 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.565 -6.732 1.565 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.329 -6.566 2.447 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.906 -6.750 3.453 1.00 0.00 H new ATOM 156 N LYS A 11 -12.953 -3.035 1.669 1.00 0.00 N ATOM 157 CA LYS A 11 -13.944 -2.078 1.105 1.00 0.00 C ATOM 158 C LYS A 11 -14.003 -0.831 1.990 1.00 0.00 C ATOM 159 O LYS A 11 -14.054 0.283 1.509 1.00 0.00 O ATOM 160 CB LYS A 11 -15.323 -2.739 1.061 1.00 0.00 C ATOM 161 CG LYS A 11 -16.195 -2.037 0.018 1.00 0.00 C ATOM 162 CD LYS A 11 -17.216 -1.142 0.724 1.00 0.00 C ATOM 163 CE LYS A 11 -18.296 -0.716 -0.272 1.00 0.00 C ATOM 164 NZ LYS A 11 -17.787 0.409 -1.105 1.00 0.00 N ATOM 0 H LYS A 11 -13.351 -3.876 2.087 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.646 -1.795 0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.223 -3.796 0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.796 -2.684 2.042 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.573 -1.441 -0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.708 -2.775 -0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.668 -1.676 1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.721 -0.263 1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.572 -1.557 -0.908 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.197 -0.410 0.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.521 0.699 -1.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.545 1.213 -0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.940 0.101 -1.623 1.00 0.00 H new ATOM 178 N GLN A 12 -13.990 -1.010 3.284 1.00 0.00 N ATOM 179 CA GLN A 12 -14.039 0.159 4.200 1.00 0.00 C ATOM 180 C GLN A 12 -12.681 0.864 4.198 1.00 0.00 C ATOM 181 O GLN A 12 -12.504 1.897 4.813 1.00 0.00 O ATOM 182 CB GLN A 12 -14.361 -0.325 5.616 1.00 0.00 C ATOM 183 CG GLN A 12 -15.646 -1.152 5.590 1.00 0.00 C ATOM 184 CD GLN A 12 -15.981 -1.621 7.008 1.00 0.00 C ATOM 185 OE1 GLN A 12 -15.295 -2.458 7.560 1.00 0.00 O ATOM 186 NE2 GLN A 12 -17.014 -1.114 7.622 1.00 0.00 N ATOM 0 H GLN A 12 -13.947 -1.919 3.744 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.809 0.855 3.867 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.537 -0.925 6.003 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.477 0.527 6.286 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.466 -0.556 5.189 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.525 -2.011 4.931 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.589 -0.411 7.157 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.247 -1.420 8.567 1.00 0.00 H new ATOM 195 N CYS A 13 -11.718 0.310 3.512 1.00 0.00 N ATOM 196 CA CYS A 13 -10.371 0.935 3.471 1.00 0.00 C ATOM 197 C CYS A 13 -10.277 1.887 2.275 1.00 0.00 C ATOM 198 O CYS A 13 -9.474 2.795 2.255 1.00 0.00 O ATOM 199 CB CYS A 13 -9.325 -0.166 3.324 1.00 0.00 C ATOM 200 SG CYS A 13 -9.194 -1.085 4.879 1.00 0.00 S ATOM 0 H CYS A 13 -11.810 -0.553 2.976 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.198 1.497 4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.602 -0.840 2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.360 0.267 3.063 1.00 0.00 H new ATOM 205 N LEU A 14 -11.083 1.673 1.273 1.00 0.00 N ATOM 206 CA LEU A 14 -11.049 2.532 0.077 1.00 0.00 C ATOM 207 C LEU A 14 -11.509 3.968 0.374 1.00 0.00 C ATOM 208 O LEU A 14 -10.895 4.905 -0.094 1.00 0.00 O ATOM 209 CB LEU A 14 -11.957 1.907 -0.952 1.00 0.00 C ATOM 210 CG LEU A 14 -11.183 0.806 -1.653 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.650 -0.547 -1.136 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.425 0.902 -3.150 1.00 0.00 C ATOM 0 H LEU A 14 -11.773 0.923 1.240 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.022 2.602 -0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.850 1.502 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.291 2.655 -1.671 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.117 0.916 -1.453 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.095 -1.340 -1.638 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.475 -0.606 -0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.715 -0.666 -1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.871 0.113 -3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.490 0.788 -3.355 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.088 1.873 -3.511 1.00 0.00 H new ATOM 224 N PRO A 15 -12.585 4.117 1.114 1.00 0.00 N ATOM 225 CA PRO A 15 -13.122 5.453 1.432 1.00 0.00 C ATOM 226 C PRO A 15 -12.053 6.330 2.096 1.00 0.00 C ATOM 227 O PRO A 15 -11.787 7.422 1.634 1.00 0.00 O ATOM 228 CB PRO A 15 -14.305 5.195 2.374 1.00 0.00 C ATOM 229 CG PRO A 15 -14.484 3.659 2.487 1.00 0.00 C ATOM 230 CD PRO A 15 -13.346 2.994 1.695 1.00 0.00 C ATOM 0 HA PRO A 15 -13.434 5.993 0.538 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.117 5.632 3.355 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.212 5.659 1.987 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.456 3.347 3.531 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.453 3.357 2.090 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.717 2.383 2.343 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.736 2.337 0.918 1.00 0.00 H new ATOM 238 N PRO A 16 -11.459 5.830 3.151 1.00 0.00 N ATOM 239 CA PRO A 16 -10.408 6.570 3.869 1.00 0.00 C ATOM 240 C PRO A 16 -9.201 6.751 2.949 1.00 0.00 C ATOM 241 O PRO A 16 -8.639 7.822 2.833 1.00 0.00 O ATOM 242 CB PRO A 16 -10.041 5.675 5.059 1.00 0.00 C ATOM 243 CG PRO A 16 -10.879 4.376 4.948 1.00 0.00 C ATOM 244 CD PRO A 16 -11.780 4.504 3.709 1.00 0.00 C ATOM 0 HA PRO A 16 -10.731 7.560 4.190 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.976 5.445 5.050 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.249 6.185 6.000 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.227 3.507 4.858 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.481 4.232 5.845 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.578 3.711 2.989 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.834 4.431 3.976 1.00 0.00 H new ATOM 252 N CYS A 17 -8.807 5.697 2.295 1.00 0.00 N ATOM 253 CA CYS A 17 -7.642 5.765 1.372 1.00 0.00 C ATOM 254 C CYS A 17 -8.011 6.586 0.134 1.00 0.00 C ATOM 255 O CYS A 17 -7.165 6.931 -0.668 1.00 0.00 O ATOM 256 CB CYS A 17 -7.267 4.348 0.937 1.00 0.00 C ATOM 257 SG CYS A 17 -5.591 4.354 0.257 1.00 0.00 S ATOM 0 H CYS A 17 -9.248 4.780 2.361 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.802 6.236 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.324 3.667 1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.973 3.986 0.190 1.00 0.00 H new ATOM 262 N LYS A 18 -9.268 6.894 -0.033 1.00 0.00 N ATOM 263 CA LYS A 18 -9.691 7.684 -1.224 1.00 0.00 C ATOM 264 C LYS A 18 -9.675 9.174 -0.878 1.00 0.00 C ATOM 265 O LYS A 18 -9.802 10.023 -1.738 1.00 0.00 O ATOM 266 CB LYS A 18 -11.102 7.257 -1.638 1.00 0.00 C ATOM 267 CG LYS A 18 -11.690 8.271 -2.622 1.00 0.00 C ATOM 268 CD LYS A 18 -12.692 7.570 -3.545 1.00 0.00 C ATOM 269 CE LYS A 18 -13.601 6.649 -2.725 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.450 7.468 -1.814 1.00 0.00 N ATOM 0 H LYS A 18 -10.021 6.633 0.604 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.004 7.503 -2.051 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.072 6.269 -2.097 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.740 7.180 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.183 9.077 -2.078 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.893 8.725 -3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.292 8.311 -4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.160 6.992 -4.301 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.230 6.056 -3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.999 5.948 -2.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.169 6.861 -1.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.855 7.895 -1.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.919 8.220 -2.359 1.00 0.00 H new ATOM 284 N ALA A 19 -9.511 9.499 0.376 1.00 0.00 N ATOM 285 CA ALA A 19 -9.475 10.933 0.775 1.00 0.00 C ATOM 286 C ALA A 19 -8.018 11.389 0.892 1.00 0.00 C ATOM 287 O ALA A 19 -7.737 12.555 1.098 1.00 0.00 O ATOM 288 CB ALA A 19 -10.173 11.106 2.125 1.00 0.00 C ATOM 0 H ALA A 19 -9.401 8.833 1.140 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.987 11.534 0.023 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.146 12.156 2.417 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.209 10.778 2.043 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.661 10.507 2.878 1.00 0.00 H new ATOM 294 N GLN A 20 -7.089 10.481 0.765 1.00 0.00 N ATOM 295 CA GLN A 20 -5.652 10.862 0.873 1.00 0.00 C ATOM 296 C GLN A 20 -5.088 11.141 -0.523 1.00 0.00 C ATOM 297 O GLN A 20 -4.656 12.238 -0.818 1.00 0.00 O ATOM 298 CB GLN A 20 -4.871 9.717 1.520 1.00 0.00 C ATOM 299 CG GLN A 20 -3.770 10.292 2.414 1.00 0.00 C ATOM 300 CD GLN A 20 -4.355 10.645 3.782 1.00 0.00 C ATOM 301 OE1 GLN A 20 -5.371 10.109 4.180 1.00 0.00 O ATOM 302 NE2 GLN A 20 -3.753 11.532 4.527 1.00 0.00 N ATOM 0 H GLN A 20 -7.263 9.491 0.591 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.559 11.759 1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.542 9.091 2.108 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.434 9.080 0.751 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.964 9.567 2.528 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.338 11.179 1.952 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.900 11.983 4.195 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.135 11.774 5.441 1.00 0.00 H new ATOM 311 N PHE A 21 -5.084 10.159 -1.385 1.00 0.00 N ATOM 312 CA PHE A 21 -4.545 10.377 -2.756 1.00 0.00 C ATOM 313 C PHE A 21 -5.645 10.976 -3.629 1.00 0.00 C ATOM 314 O PHE A 21 -5.566 12.106 -4.071 1.00 0.00 O ATOM 315 CB PHE A 21 -4.121 9.036 -3.363 1.00 0.00 C ATOM 316 CG PHE A 21 -3.381 8.207 -2.340 1.00 0.00 C ATOM 317 CD1 PHE A 21 -2.791 8.816 -1.226 1.00 0.00 C ATOM 318 CD2 PHE A 21 -3.292 6.819 -2.508 1.00 0.00 C ATOM 319 CE1 PHE A 21 -2.113 8.037 -0.282 1.00 0.00 C ATOM 320 CE2 PHE A 21 -2.614 6.042 -1.564 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.024 6.650 -0.451 1.00 0.00 C ATOM 0 H PHE A 21 -5.430 9.218 -1.198 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.687 11.047 -2.705 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.999 8.494 -3.713 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.485 9.207 -4.231 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.859 9.886 -1.095 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.747 6.349 -3.367 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.658 8.506 0.578 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.546 4.972 -1.694 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.500 6.050 0.278 1.00 0.00 H new ATOM 331 N GLY A 22 -6.673 10.215 -3.878 1.00 0.00 N ATOM 332 CA GLY A 22 -7.796 10.708 -4.720 1.00 0.00 C ATOM 333 C GLY A 22 -8.852 9.609 -4.826 1.00 0.00 C ATOM 334 O GLY A 22 -8.942 8.742 -3.978 1.00 0.00 O ATOM 0 H GLY A 22 -6.784 9.263 -3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.230 11.607 -4.282 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.433 10.980 -5.711 1.00 0.00 H new ATOM 338 N GLN A 23 -9.649 9.628 -5.855 1.00 0.00 N ATOM 339 CA GLN A 23 -10.691 8.575 -6.003 1.00 0.00 C ATOM 340 C GLN A 23 -10.106 7.379 -6.758 1.00 0.00 C ATOM 341 O GLN A 23 -10.805 6.443 -7.094 1.00 0.00 O ATOM 342 CB GLN A 23 -11.879 9.141 -6.783 1.00 0.00 C ATOM 343 CG GLN A 23 -13.108 8.263 -6.550 1.00 0.00 C ATOM 344 CD GLN A 23 -13.833 8.039 -7.879 1.00 0.00 C ATOM 345 OE1 GLN A 23 -13.268 8.243 -8.934 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.071 7.624 -7.870 1.00 0.00 N ATOM 0 H GLN A 23 -9.625 10.325 -6.599 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.024 8.252 -5.017 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.083 10.163 -6.464 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.644 9.180 -7.847 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.809 7.307 -6.121 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.778 8.739 -5.834 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.545 7.453 -6.983 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.564 7.471 -8.750 1.00 0.00 H new ATOM 355 N SER A 24 -8.830 7.402 -7.032 1.00 0.00 N ATOM 356 CA SER A 24 -8.203 6.271 -7.767 1.00 0.00 C ATOM 357 C SER A 24 -7.297 5.476 -6.823 1.00 0.00 C ATOM 358 O SER A 24 -6.867 4.384 -7.136 1.00 0.00 O ATOM 359 CB SER A 24 -7.371 6.827 -8.919 1.00 0.00 C ATOM 360 OG SER A 24 -6.607 7.932 -8.456 1.00 0.00 O ATOM 0 H SER A 24 -8.195 8.158 -6.777 1.00 0.00 H new ATOM 0 HA SER A 24 -8.981 5.613 -8.154 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.711 6.054 -9.313 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.022 7.137 -9.736 1.00 0.00 H new ATOM 0 HG SER A 24 -6.070 8.290 -9.193 1.00 0.00 H new ATOM 366 N ALA A 25 -7.001 6.015 -5.672 1.00 0.00 N ATOM 367 CA ALA A 25 -6.121 5.286 -4.715 1.00 0.00 C ATOM 368 C ALA A 25 -6.561 3.823 -4.624 1.00 0.00 C ATOM 369 O ALA A 25 -7.700 3.528 -4.317 1.00 0.00 O ATOM 370 CB ALA A 25 -6.229 5.932 -3.332 1.00 0.00 C ATOM 0 H ALA A 25 -7.330 6.927 -5.353 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.090 5.335 -5.064 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.586 5.400 -2.631 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.916 6.974 -3.392 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.262 5.882 -2.987 1.00 0.00 H new ATOM 376 N GLY A 26 -5.671 2.903 -4.880 1.00 0.00 N ATOM 377 CA GLY A 26 -6.050 1.463 -4.792 1.00 0.00 C ATOM 378 C GLY A 26 -5.603 0.917 -3.442 1.00 0.00 C ATOM 379 O GLY A 26 -4.430 0.885 -3.134 1.00 0.00 O ATOM 0 H GLY A 26 -4.703 3.084 -5.145 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.128 1.349 -4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.583 0.900 -5.600 1.00 0.00 H new ATOM 383 N ALA A 27 -6.524 0.499 -2.624 1.00 0.00 N ATOM 384 CA ALA A 27 -6.134 -0.023 -1.285 1.00 0.00 C ATOM 385 C ALA A 27 -6.842 -1.352 -0.995 1.00 0.00 C ATOM 386 O ALA A 27 -7.701 -1.788 -1.735 1.00 0.00 O ATOM 387 CB ALA A 27 -6.508 1.008 -0.216 1.00 0.00 C ATOM 0 H ALA A 27 -7.525 0.495 -2.821 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.058 -0.198 -1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.225 0.632 0.767 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.982 1.942 -0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.583 1.185 -0.241 1.00 0.00 H new ATOM 393 N LYS A 28 -6.472 -2.000 0.081 1.00 0.00 N ATOM 394 CA LYS A 28 -7.102 -3.306 0.436 1.00 0.00 C ATOM 395 C LYS A 28 -7.007 -3.523 1.951 1.00 0.00 C ATOM 396 O LYS A 28 -6.705 -2.615 2.697 1.00 0.00 O ATOM 397 CB LYS A 28 -6.358 -4.432 -0.282 1.00 0.00 C ATOM 398 CG LYS A 28 -6.782 -4.471 -1.752 1.00 0.00 C ATOM 399 CD LYS A 28 -6.285 -5.768 -2.393 1.00 0.00 C ATOM 400 CE LYS A 28 -7.166 -6.112 -3.595 1.00 0.00 C ATOM 401 NZ LYS A 28 -7.233 -4.940 -4.514 1.00 0.00 N ATOM 0 H LYS A 28 -5.756 -1.677 0.732 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.149 -3.303 0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.282 -4.276 -0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.575 -5.388 0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.867 -4.407 -1.830 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.373 -3.611 -2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.248 -5.656 -2.709 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.311 -6.579 -1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.761 -6.977 -4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.167 -6.383 -3.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.544 -5.254 -5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.909 -4.244 -4.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.292 -4.503 -4.588 1.00 0.00 H new ATOM 415 N CYS A 29 -7.269 -4.717 2.418 1.00 0.00 N ATOM 416 CA CYS A 29 -7.194 -4.972 3.882 1.00 0.00 C ATOM 417 C CYS A 29 -6.825 -6.436 4.133 1.00 0.00 C ATOM 418 O CYS A 29 -7.507 -7.346 3.705 1.00 0.00 O ATOM 419 CB CYS A 29 -8.544 -4.627 4.506 1.00 0.00 C ATOM 420 SG CYS A 29 -8.680 -5.287 6.177 1.00 0.00 S ATOM 0 H CYS A 29 -7.530 -5.522 1.849 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.424 -4.351 4.339 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -8.671 -3.545 4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -9.346 -5.029 3.887 1.00 0.00 H new ATOM 425 N MET A 30 -5.734 -6.665 4.816 1.00 0.00 N ATOM 426 CA MET A 30 -5.293 -8.063 5.087 1.00 0.00 C ATOM 427 C MET A 30 -5.724 -8.488 6.496 1.00 0.00 C ATOM 428 O MET A 30 -6.848 -8.264 6.899 1.00 0.00 O ATOM 429 CB MET A 30 -3.768 -8.133 4.955 1.00 0.00 C ATOM 430 CG MET A 30 -3.352 -7.641 3.568 1.00 0.00 C ATOM 431 SD MET A 30 -2.694 -9.028 2.609 1.00 0.00 S ATOM 432 CE MET A 30 -4.283 -9.704 2.066 1.00 0.00 C ATOM 0 H MET A 30 -5.128 -5.940 5.199 1.00 0.00 H new ATOM 0 HA MET A 30 -5.754 -8.741 4.369 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.297 -7.522 5.725 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.426 -9.157 5.107 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.208 -7.203 3.054 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.599 -6.858 3.659 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.121 -10.392 1.236 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.753 -10.237 2.893 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.933 -8.891 1.742 1.00 0.00 H new ATOM 442 N ASN A 31 -4.844 -9.121 7.233 1.00 0.00 N ATOM 443 CA ASN A 31 -5.187 -9.589 8.611 1.00 0.00 C ATOM 444 C ASN A 31 -6.125 -8.605 9.302 1.00 0.00 C ATOM 445 O ASN A 31 -6.949 -8.980 10.111 1.00 0.00 O ATOM 446 CB ASN A 31 -3.905 -9.732 9.434 1.00 0.00 C ATOM 447 CG ASN A 31 -3.379 -11.164 9.316 1.00 0.00 C ATOM 448 OD1 ASN A 31 -3.391 -11.743 8.248 1.00 0.00 O ATOM 449 ND2 ASN A 31 -2.912 -11.763 10.378 1.00 0.00 N ATOM 0 H ASN A 31 -3.893 -9.335 6.934 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.691 -10.553 8.534 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.153 -9.027 9.080 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.102 -9.491 10.479 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -2.557 -12.717 10.311 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.902 -11.277 11.275 1.00 0.00 H new ATOM 456 N GLY A 32 -6.011 -7.353 8.989 1.00 0.00 N ATOM 457 CA GLY A 32 -6.900 -6.351 9.628 1.00 0.00 C ATOM 458 C GLY A 32 -6.278 -4.955 9.549 1.00 0.00 C ATOM 459 O GLY A 32 -6.237 -4.232 10.524 1.00 0.00 O ATOM 0 H GLY A 32 -5.341 -6.977 8.318 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.872 -6.351 9.134 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.072 -6.621 10.670 1.00 0.00 H new ATOM 463 N LYS A 33 -5.829 -4.549 8.392 1.00 0.00 N ATOM 464 CA LYS A 33 -5.259 -3.184 8.256 1.00 0.00 C ATOM 465 C LYS A 33 -5.432 -2.740 6.811 1.00 0.00 C ATOM 466 O LYS A 33 -5.457 -3.549 5.911 1.00 0.00 O ATOM 467 CB LYS A 33 -3.783 -3.184 8.632 1.00 0.00 C ATOM 468 CG LYS A 33 -3.648 -3.445 10.136 1.00 0.00 C ATOM 469 CD LYS A 33 -2.224 -3.117 10.587 1.00 0.00 C ATOM 470 CE LYS A 33 -2.133 -1.634 10.952 1.00 0.00 C ATOM 471 NZ LYS A 33 -2.113 -1.489 12.436 1.00 0.00 N ATOM 0 H LYS A 33 -5.834 -5.106 7.537 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.776 -2.497 8.926 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.251 -3.951 8.068 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.329 -2.227 8.374 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.364 -2.836 10.687 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.879 -4.487 10.357 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.953 -3.731 11.446 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.516 -3.351 9.792 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.232 -1.197 10.521 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.982 -1.093 10.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.051 -0.481 12.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.984 -1.892 12.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.289 -1.993 12.823 1.00 0.00 H new ATOM 485 N CYS A 34 -5.566 -1.474 6.574 1.00 0.00 N ATOM 486 CA CYS A 34 -5.759 -1.012 5.173 1.00 0.00 C ATOM 487 C CYS A 34 -4.408 -0.805 4.498 1.00 0.00 C ATOM 488 O CYS A 34 -3.411 -0.521 5.131 1.00 0.00 O ATOM 489 CB CYS A 34 -6.528 0.300 5.159 1.00 0.00 C ATOM 490 SG CYS A 34 -8.079 0.106 6.069 1.00 0.00 S ATOM 0 H CYS A 34 -5.551 -0.739 7.281 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.323 -1.772 4.632 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.927 1.090 5.610 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.733 0.602 4.132 1.00 0.00 H new ATOM 495 N LYS A 35 -4.384 -0.953 3.208 1.00 0.00 N ATOM 496 CA LYS A 35 -3.128 -0.781 2.441 1.00 0.00 C ATOM 497 C LYS A 35 -3.355 0.293 1.387 1.00 0.00 C ATOM 498 O LYS A 35 -4.228 0.178 0.560 1.00 0.00 O ATOM 499 CB LYS A 35 -2.795 -2.092 1.741 1.00 0.00 C ATOM 500 CG LYS A 35 -2.096 -3.043 2.713 1.00 0.00 C ATOM 501 CD LYS A 35 -0.601 -3.093 2.390 1.00 0.00 C ATOM 502 CE LYS A 35 -0.025 -4.440 2.834 1.00 0.00 C ATOM 503 NZ LYS A 35 -0.380 -4.686 4.260 1.00 0.00 N ATOM 0 H LYS A 35 -5.199 -1.191 2.643 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.312 -0.497 3.106 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.707 -2.553 1.362 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.153 -1.901 0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.246 -2.707 3.739 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.529 -4.040 2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.445 -2.954 1.320 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.082 -2.279 2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.418 -5.240 2.207 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.058 -4.442 2.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.483 -4.668 4.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.034 -3.946 4.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.837 -5.616 4.349 1.00 0.00 H new ATOM 517 N CYS A 36 -2.589 1.334 1.409 1.00 0.00 N ATOM 518 CA CYS A 36 -2.784 2.407 0.396 1.00 0.00 C ATOM 519 C CYS A 36 -1.707 2.348 -0.683 1.00 0.00 C ATOM 520 O CYS A 36 -0.529 2.484 -0.420 1.00 0.00 O ATOM 521 CB CYS A 36 -2.771 3.773 1.075 1.00 0.00 C ATOM 522 SG CYS A 36 -4.379 4.062 1.848 1.00 0.00 S ATOM 0 H CYS A 36 -1.837 1.495 2.079 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.751 2.252 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.980 3.813 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.558 4.554 0.345 1.00 0.00 H new ATOM 527 N TYR A 37 -2.122 2.153 -1.904 1.00 0.00 N ATOM 528 CA TYR A 37 -1.171 2.087 -3.033 1.00 0.00 C ATOM 529 C TYR A 37 -1.364 3.330 -3.909 1.00 0.00 C ATOM 530 O TYR A 37 -2.214 3.344 -4.781 1.00 0.00 O ATOM 531 CB TYR A 37 -1.477 0.839 -3.853 1.00 0.00 C ATOM 532 CG TYR A 37 -1.063 -0.392 -3.084 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.255 -0.528 -2.632 1.00 0.00 C ATOM 534 CD2 TYR A 37 -2.000 -1.399 -2.821 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.635 -1.671 -1.918 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.620 -2.542 -2.107 1.00 0.00 C ATOM 537 CZ TYR A 37 -0.302 -2.678 -1.656 1.00 0.00 C ATOM 538 OH TYR A 37 0.074 -3.804 -0.953 1.00 0.00 O ATOM 0 H TYR A 37 -3.101 2.035 -2.165 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.145 2.048 -2.668 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.542 0.795 -4.082 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.948 0.879 -4.805 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.978 0.248 -2.834 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.017 -1.294 -3.169 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.652 -1.776 -1.569 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.343 -3.318 -1.904 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.696 -4.402 -0.857 1.00 0.00 H new ATOM 548 N PRO A 38 -0.577 4.340 -3.644 1.00 0.00 N ATOM 549 CA PRO A 38 -0.649 5.607 -4.393 1.00 0.00 C ATOM 550 C PRO A 38 -0.337 5.368 -5.872 1.00 0.00 C ATOM 551 O PRO A 38 0.380 4.453 -6.227 1.00 0.00 O ATOM 552 CB PRO A 38 0.421 6.504 -3.753 1.00 0.00 C ATOM 553 CG PRO A 38 1.107 5.688 -2.626 1.00 0.00 C ATOM 554 CD PRO A 38 0.442 4.304 -2.581 1.00 0.00 C ATOM 0 HA PRO A 38 -1.640 6.058 -4.350 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.153 6.818 -4.498 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.031 7.410 -3.349 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.176 5.593 -2.819 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.000 6.195 -1.667 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.168 3.510 -2.756 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.009 4.114 -1.607 1.00 0.00 H new ATOM 562 N HIS A 39 -0.870 6.186 -6.738 1.00 0.00 N ATOM 563 CA HIS A 39 -0.605 6.010 -8.194 1.00 0.00 C ATOM 564 C HIS A 39 0.411 7.056 -8.657 1.00 0.00 C ATOM 565 O HIS A 39 0.661 7.983 -7.906 1.00 0.00 O ATOM 566 CB HIS A 39 -1.910 6.185 -8.975 1.00 0.00 C ATOM 567 CG HIS A 39 -2.732 7.274 -8.341 1.00 0.00 C ATOM 568 ND1 HIS A 39 -2.393 8.614 -8.449 1.00 0.00 N ATOM 569 CD2 HIS A 39 -3.877 7.237 -7.586 1.00 0.00 C ATOM 570 CE1 HIS A 39 -3.319 9.321 -7.776 1.00 0.00 C ATOM 571 NE2 HIS A 39 -4.247 8.530 -7.230 1.00 0.00 N ATOM 572 OXT HIS A 39 0.922 6.911 -9.756 1.00 0.00 O ATOM 0 H HIS A 39 -1.478 6.969 -6.500 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.206 5.012 -8.373 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.694 6.436 -10.014 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.470 5.250 -8.983 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.411 6.340 -7.310 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.313 10.397 -7.688 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.053 8.813 -6.672 1.00 0.00 H new TER 580 HIS A 39