USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 308 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 28 SER OG : rot -99:sc= 1.02 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -7.88! C(o=-6.9!,f=-18!) USER MOD Set 2.1: A 24 LYS NZ :NH3+ -160:sc= 0.00976 (180deg=0) USER MOD Set 2.2: A 29 SER OG : rot 150:sc= 0.01 USER MOD Single : A 1 ALA N :NH3+ -132:sc= 0.0975 (180deg=0) USER MOD Single : A 2 MET CE :methyl 164:sc= -0.343 (180deg=-1.13) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.754 USER MOD Single : A 6 THR OG1 : rot 23:sc= 0.234 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -123:sc= 0.191 (180deg=-0.21) USER MOD Single : A 20 THR OG1 : rot 99:sc= 1.21 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.169 USER MOD Single : A 25 THR OG1 : rot 88:sc= 0.505 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 23:sc= 0.098 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.0206 X(o=-0.021,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -21.382 -6.106 6.271 1.00 0.00 N ATOM 2 CA ALA A 1 -20.239 -5.754 7.153 1.00 0.00 C ATOM 3 C ALA A 1 -19.242 -4.860 6.425 1.00 0.00 C ATOM 4 O ALA A 1 -19.451 -4.493 5.268 1.00 0.00 O ATOM 5 CB ALA A 1 -19.550 -7.015 7.652 1.00 0.00 C ATOM 0 H1 ALA A 1 -22.275 -5.951 6.781 1.00 0.00 H new ATOM 0 H2 ALA A 1 -21.361 -5.508 5.420 1.00 0.00 H new ATOM 0 H3 ALA A 1 -21.311 -7.106 5.993 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.628 -5.202 8.009 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.715 -6.742 8.297 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -20.261 -7.619 8.215 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.180 -7.588 6.802 1.00 0.00 H new ATOM 13 N MET A 2 -18.156 -4.513 7.109 1.00 0.00 N ATOM 14 CA MET A 2 -17.125 -3.662 6.526 1.00 0.00 C ATOM 15 C MET A 2 -16.516 -4.313 5.289 1.00 0.00 C ATOM 16 O MET A 2 -16.590 -5.530 5.116 1.00 0.00 O ATOM 17 CB MET A 2 -16.031 -3.373 7.556 1.00 0.00 C ATOM 18 CG MET A 2 -15.178 -2.163 7.213 1.00 0.00 C ATOM 19 SD MET A 2 -16.140 -0.642 7.105 1.00 0.00 S ATOM 20 CE MET A 2 -17.163 -0.785 8.568 1.00 0.00 C ATOM 0 H MET A 2 -17.967 -4.808 8.067 1.00 0.00 H new ATOM 0 HA MET A 2 -17.591 -2.723 6.227 1.00 0.00 H new ATOM 0 HB2 MET A 2 -16.493 -3.217 8.531 1.00 0.00 H new ATOM 0 HB3 MET A 2 -15.387 -4.248 7.645 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.402 -2.044 7.969 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.673 -2.337 6.263 1.00 0.00 H new ATOM 0 HE1 MET A 2 -17.602 0.185 8.801 1.00 0.00 H new ATOM 0 HE2 MET A 2 -17.958 -1.509 8.387 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.553 -1.119 9.407 1.00 0.00 H new ATOM 30 N ASP A 3 -15.915 -3.496 4.432 1.00 0.00 N ATOM 31 CA ASP A 3 -15.293 -3.993 3.210 1.00 0.00 C ATOM 32 C ASP A 3 -13.883 -4.504 3.487 1.00 0.00 C ATOM 33 O ASP A 3 -13.327 -4.273 4.561 1.00 0.00 O ATOM 34 CB ASP A 3 -15.248 -2.890 2.150 1.00 0.00 C ATOM 35 CG ASP A 3 -15.329 -3.440 0.740 1.00 0.00 C ATOM 36 OD1 ASP A 3 -16.150 -4.352 0.504 1.00 0.00 O ATOM 37 OD2 ASP A 3 -14.571 -2.960 -0.129 1.00 0.00 O ATOM 0 H ASP A 3 -15.845 -2.487 4.560 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.895 -4.822 2.837 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.073 -2.198 2.315 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -14.326 -2.319 2.262 1.00 0.00 H new ATOM 42 N CYS A 4 -13.309 -5.201 2.511 1.00 0.00 N ATOM 43 CA CYS A 4 -11.963 -5.745 2.649 1.00 0.00 C ATOM 44 C CYS A 4 -10.915 -4.799 2.062 1.00 0.00 C ATOM 45 O CYS A 4 -9.717 -5.067 2.139 1.00 0.00 O ATOM 46 CB CYS A 4 -11.876 -7.116 1.973 1.00 0.00 C ATOM 47 SG CYS A 4 -11.655 -8.502 3.136 1.00 0.00 S ATOM 0 H CYS A 4 -13.755 -5.402 1.616 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.754 -5.856 3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.784 -7.282 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.045 -7.110 1.268 1.00 0.00 H new ATOM 52 N THR A 5 -11.369 -3.690 1.481 1.00 0.00 N ATOM 53 CA THR A 5 -10.462 -2.710 0.891 1.00 0.00 C ATOM 54 C THR A 5 -9.669 -3.319 -0.263 1.00 0.00 C ATOM 55 O THR A 5 -9.035 -4.363 -0.112 1.00 0.00 O ATOM 56 CB THR A 5 -9.504 -2.162 1.953 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.919 -2.547 3.253 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.395 -0.653 1.937 1.00 0.00 C ATOM 0 H THR A 5 -12.357 -3.449 1.407 1.00 0.00 H new ATOM 0 HA THR A 5 -11.064 -1.891 0.498 1.00 0.00 H new ATOM 0 HB THR A 5 -8.530 -2.586 1.708 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.293 -2.188 3.916 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.701 -0.330 2.713 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.029 -0.325 0.964 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.376 -0.215 2.122 1.00 0.00 H new ATOM 66 N THR A 6 -9.709 -2.657 -1.414 1.00 0.00 N ATOM 67 CA THR A 6 -8.993 -3.129 -2.594 1.00 0.00 C ATOM 68 C THR A 6 -8.217 -1.990 -3.246 1.00 0.00 C ATOM 69 O THR A 6 -8.779 -0.935 -3.542 1.00 0.00 O ATOM 70 CB THR A 6 -9.970 -3.739 -3.600 1.00 0.00 C ATOM 71 OG1 THR A 6 -10.953 -2.793 -3.981 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.690 -4.961 -3.071 1.00 0.00 C ATOM 0 H THR A 6 -10.230 -1.791 -1.555 1.00 0.00 H new ATOM 0 HA THR A 6 -8.285 -3.895 -2.279 1.00 0.00 H new ATOM 0 HB THR A 6 -9.358 -4.038 -4.451 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.614 -1.887 -3.823 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.367 -5.343 -3.835 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.961 -5.730 -2.814 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.261 -4.691 -2.182 1.00 0.00 H new ATOM 80 N GLY A 7 -6.924 -2.206 -3.465 1.00 0.00 N ATOM 81 CA GLY A 7 -6.098 -1.182 -4.077 1.00 0.00 C ATOM 82 C GLY A 7 -4.636 -1.580 -4.164 1.00 0.00 C ATOM 83 O GLY A 7 -4.317 -2.765 -4.262 1.00 0.00 O ATOM 0 H GLY A 7 -6.435 -3.070 -3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.472 -0.970 -5.079 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.185 -0.260 -3.502 1.00 0.00 H new ATOM 87 N PRO A 8 -3.717 -0.599 -4.140 1.00 0.00 N ATOM 88 CA PRO A 8 -2.279 -0.856 -4.227 1.00 0.00 C ATOM 89 C PRO A 8 -1.665 -1.265 -2.888 1.00 0.00 C ATOM 90 O PRO A 8 -0.855 -2.190 -2.825 1.00 0.00 O ATOM 91 CB PRO A 8 -1.724 0.493 -4.679 1.00 0.00 C ATOM 92 CG PRO A 8 -2.652 1.496 -4.082 1.00 0.00 C ATOM 93 CD PRO A 8 -4.012 0.845 -4.038 1.00 0.00 C ATOM 0 HA PRO A 8 -2.051 -1.685 -4.897 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.702 0.640 -4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.702 0.570 -5.766 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.325 1.780 -3.082 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.677 2.407 -4.680 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.538 1.081 -3.113 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.644 1.183 -4.860 1.00 0.00 H new ATOM 101 N CYS A 9 -2.049 -0.568 -1.823 1.00 0.00 N ATOM 102 CA CYS A 9 -1.525 -0.858 -0.490 1.00 0.00 C ATOM 103 C CYS A 9 -2.091 -2.165 0.057 1.00 0.00 C ATOM 104 O CYS A 9 -1.345 -3.095 0.360 1.00 0.00 O ATOM 105 CB CYS A 9 -1.842 0.294 0.468 1.00 0.00 C ATOM 106 SG CYS A 9 -0.375 1.013 1.275 1.00 0.00 S ATOM 0 H CYS A 9 -2.719 0.200 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.444 -0.967 -0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.362 1.078 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.527 -0.064 1.236 1.00 0.00 H new ATOM 111 N CYS A 10 -3.410 -2.229 0.189 1.00 0.00 N ATOM 112 CA CYS A 10 -4.063 -3.426 0.705 1.00 0.00 C ATOM 113 C CYS A 10 -3.900 -4.594 -0.260 1.00 0.00 C ATOM 114 O CYS A 10 -4.291 -4.511 -1.425 1.00 0.00 O ATOM 115 CB CYS A 10 -5.546 -3.157 0.968 1.00 0.00 C ATOM 116 SG CYS A 10 -6.536 -2.864 -0.535 1.00 0.00 S ATOM 0 H CYS A 10 -4.047 -1.470 -0.053 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.584 -3.692 1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.967 -4.006 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.635 -2.290 1.622 1.00 0.00 H new ATOM 121 N ARG A 11 -3.316 -5.681 0.234 1.00 0.00 N ATOM 122 CA ARG A 11 -3.093 -6.870 -0.580 1.00 0.00 C ATOM 123 C ARG A 11 -4.392 -7.346 -1.224 1.00 0.00 C ATOM 124 O ARG A 11 -4.632 -7.108 -2.407 1.00 0.00 O ATOM 125 CB ARG A 11 -2.490 -7.990 0.271 1.00 0.00 C ATOM 126 CG ARG A 11 -0.971 -7.975 0.307 1.00 0.00 C ATOM 127 CD ARG A 11 -0.436 -8.712 1.524 1.00 0.00 C ATOM 128 NE ARG A 11 -1.065 -10.020 1.693 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.815 -11.069 0.912 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.049 -10.968 -0.090 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.431 -12.222 1.135 1.00 0.00 N ATOM 0 H ARG A 11 -2.988 -5.763 1.196 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.393 -6.608 -1.374 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.870 -7.906 1.289 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.827 -8.951 -0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.580 -8.436 -0.600 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.616 -6.944 0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.642 -8.838 1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.607 -8.110 2.416 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.735 -10.136 2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.526 -10.083 -0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.237 -11.775 -0.685 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.096 -12.305 1.904 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.240 -13.026 0.537 1.00 0.00 H new ATOM 145 N GLN A 12 -5.225 -8.024 -0.441 1.00 0.00 N ATOM 146 CA GLN A 12 -6.494 -8.535 -0.946 1.00 0.00 C ATOM 147 C GLN A 12 -7.599 -8.464 0.109 1.00 0.00 C ATOM 148 O GLN A 12 -8.685 -9.006 -0.092 1.00 0.00 O ATOM 149 CB GLN A 12 -6.326 -9.980 -1.411 1.00 0.00 C ATOM 150 CG GLN A 12 -5.572 -10.113 -2.724 1.00 0.00 C ATOM 151 CD GLN A 12 -5.536 -11.541 -3.233 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.705 -12.343 -2.806 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.440 -11.865 -4.150 1.00 0.00 N ATOM 0 H GLN A 12 -5.045 -8.232 0.541 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.790 -7.905 -1.785 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.798 -10.542 -0.640 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.311 -10.435 -1.519 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.040 -9.475 -3.474 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.552 -9.753 -2.591 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.110 -11.168 -4.475 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.465 -12.811 -4.530 1.00 0.00 H new ATOM 162 N CYS A 13 -7.326 -7.799 1.229 1.00 0.00 N ATOM 163 CA CYS A 13 -8.318 -7.677 2.293 1.00 0.00 C ATOM 164 C CYS A 13 -7.824 -6.787 3.434 1.00 0.00 C ATOM 165 O CYS A 13 -8.618 -6.103 4.079 1.00 0.00 O ATOM 166 CB CYS A 13 -8.686 -9.061 2.834 1.00 0.00 C ATOM 167 SG CYS A 13 -10.285 -9.693 2.228 1.00 0.00 S ATOM 0 H CYS A 13 -6.435 -7.341 1.422 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.202 -7.207 1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.901 -9.767 2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.713 -9.019 3.923 1.00 0.00 H new ATOM 172 N LYS A 14 -6.518 -6.798 3.687 1.00 0.00 N ATOM 173 CA LYS A 14 -5.952 -5.987 4.758 1.00 0.00 C ATOM 174 C LYS A 14 -4.771 -5.167 4.256 1.00 0.00 C ATOM 175 O LYS A 14 -3.959 -5.651 3.467 1.00 0.00 O ATOM 176 CB LYS A 14 -5.511 -6.878 5.921 1.00 0.00 C ATOM 177 CG LYS A 14 -5.712 -6.240 7.286 1.00 0.00 C ATOM 178 CD LYS A 14 -7.187 -6.139 7.641 1.00 0.00 C ATOM 179 CE LYS A 14 -7.674 -7.388 8.358 1.00 0.00 C ATOM 180 NZ LYS A 14 -9.080 -7.722 7.998 1.00 0.00 N ATOM 0 H LYS A 14 -5.838 -7.355 3.169 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.724 -5.301 5.106 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.067 -7.815 5.881 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.457 -7.128 5.797 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.194 -6.828 8.044 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.266 -5.246 7.293 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.351 -5.267 8.274 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.771 -5.988 6.733 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.026 -8.227 8.106 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.600 -7.240 9.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.374 -8.579 8.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.703 -6.932 8.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.146 -7.888 6.973 1.00 0.00 H new ATOM 194 N LEU A 15 -4.679 -3.923 4.719 1.00 0.00 N ATOM 195 CA LEU A 15 -3.591 -3.037 4.316 1.00 0.00 C ATOM 196 C LEU A 15 -2.246 -3.753 4.410 1.00 0.00 C ATOM 197 O LEU A 15 -1.982 -4.475 5.371 1.00 0.00 O ATOM 198 CB LEU A 15 -3.568 -1.754 5.167 1.00 0.00 C ATOM 199 CG LEU A 15 -3.937 -1.898 6.653 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.446 -1.849 6.846 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.357 -3.174 7.250 1.00 0.00 C ATOM 0 H LEU A 15 -5.343 -3.507 5.372 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.767 -2.754 3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.568 -1.324 5.106 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.252 -1.035 4.716 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.497 -1.054 7.184 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.681 -1.953 7.905 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.829 -0.896 6.481 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.911 -2.663 6.290 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.637 -3.244 8.301 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.748 -4.038 6.712 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.271 -3.155 7.165 1.00 0.00 H new ATOM 213 N LYS A 16 -1.402 -3.564 3.401 1.00 0.00 N ATOM 214 CA LYS A 16 -0.093 -4.207 3.380 1.00 0.00 C ATOM 215 C LYS A 16 0.667 -3.931 4.678 1.00 0.00 C ATOM 216 O LYS A 16 0.603 -2.828 5.219 1.00 0.00 O ATOM 217 CB LYS A 16 0.724 -3.721 2.181 1.00 0.00 C ATOM 218 CG LYS A 16 0.755 -4.709 1.026 1.00 0.00 C ATOM 219 CD LYS A 16 1.357 -4.086 -0.224 1.00 0.00 C ATOM 220 CE LYS A 16 0.647 -4.563 -1.480 1.00 0.00 C ATOM 221 NZ LYS A 16 1.476 -4.357 -2.699 1.00 0.00 N ATOM 0 H LYS A 16 -1.599 -2.975 2.592 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.246 -5.282 3.289 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.310 -2.776 1.829 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.745 -3.521 2.505 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.335 -5.587 1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.257 -5.052 0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.292 -3.000 -0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.415 -4.339 -0.285 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.405 -5.621 -1.380 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.297 -4.029 -1.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.952 -3.772 -3.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.361 -3.877 -2.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.695 -5.278 -3.130 1.00 0.00 H new ATOM 235 N PRO A 17 1.396 -4.933 5.199 1.00 0.00 N ATOM 236 CA PRO A 17 2.163 -4.787 6.440 1.00 0.00 C ATOM 237 C PRO A 17 3.055 -3.550 6.434 1.00 0.00 C ATOM 238 O PRO A 17 3.813 -3.325 5.490 1.00 0.00 O ATOM 239 CB PRO A 17 3.016 -6.056 6.483 1.00 0.00 C ATOM 240 CG PRO A 17 2.247 -7.057 5.693 1.00 0.00 C ATOM 241 CD PRO A 17 1.529 -6.284 4.621 1.00 0.00 C ATOM 0 HA PRO A 17 1.511 -4.663 7.305 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.002 -5.885 6.052 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.170 -6.394 7.508 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.912 -7.802 5.256 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.540 -7.593 6.326 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.096 -6.268 3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.556 -6.721 4.395 1.00 0.00 H new ATOM 249 N ALA A 18 2.962 -2.752 7.495 1.00 0.00 N ATOM 250 CA ALA A 18 3.765 -1.538 7.616 1.00 0.00 C ATOM 251 C ALA A 18 5.228 -1.815 7.285 1.00 0.00 C ATOM 252 O ALA A 18 5.948 -2.433 8.070 1.00 0.00 O ATOM 253 CB ALA A 18 3.639 -0.959 9.017 1.00 0.00 C ATOM 0 H ALA A 18 2.338 -2.924 8.284 1.00 0.00 H new ATOM 0 HA ALA A 18 3.388 -0.808 6.899 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.243 -0.055 9.093 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.595 -0.717 9.218 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.988 -1.690 9.746 1.00 0.00 H new ATOM 259 N GLY A 19 5.657 -1.361 6.113 1.00 0.00 N ATOM 260 CA GLY A 19 7.028 -1.575 5.689 1.00 0.00 C ATOM 261 C GLY A 19 7.116 -2.452 4.455 1.00 0.00 C ATOM 262 O GLY A 19 8.133 -3.105 4.219 1.00 0.00 O ATOM 0 H GLY A 19 5.079 -0.848 5.448 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.497 -0.613 5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.590 -2.036 6.501 1.00 0.00 H new ATOM 266 N THR A 20 6.047 -2.464 3.664 1.00 0.00 N ATOM 267 CA THR A 20 6.000 -3.260 2.446 1.00 0.00 C ATOM 268 C THR A 20 5.626 -2.382 1.259 1.00 0.00 C ATOM 269 O THR A 20 4.687 -1.591 1.333 1.00 0.00 O ATOM 270 CB THR A 20 4.994 -4.402 2.592 1.00 0.00 C ATOM 271 OG1 THR A 20 4.990 -4.900 3.918 1.00 0.00 O ATOM 272 CG2 THR A 20 5.270 -5.566 1.665 1.00 0.00 C ATOM 0 H THR A 20 5.199 -1.928 3.848 1.00 0.00 H new ATOM 0 HA THR A 20 6.988 -3.687 2.273 1.00 0.00 H new ATOM 0 HB THR A 20 4.028 -3.971 2.329 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.242 -4.506 4.413 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.519 -6.341 1.820 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.230 -5.225 0.631 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.259 -5.972 1.875 1.00 0.00 H new ATOM 280 N THR A 21 6.371 -2.518 0.170 1.00 0.00 N ATOM 281 CA THR A 21 6.121 -1.726 -1.028 1.00 0.00 C ATOM 282 C THR A 21 4.667 -1.833 -1.476 1.00 0.00 C ATOM 283 O THR A 21 4.195 -2.911 -1.838 1.00 0.00 O ATOM 284 CB THR A 21 7.053 -2.159 -2.159 1.00 0.00 C ATOM 285 OG1 THR A 21 7.917 -3.199 -1.735 1.00 0.00 O ATOM 286 CG2 THR A 21 7.912 -1.027 -2.670 1.00 0.00 C ATOM 0 H THR A 21 7.153 -3.168 0.091 1.00 0.00 H new ATOM 0 HA THR A 21 6.321 -0.683 -0.781 1.00 0.00 H new ATOM 0 HB THR A 21 6.401 -2.502 -2.963 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.503 -3.460 -2.476 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.554 -1.391 -3.472 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.274 -0.229 -3.050 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.529 -0.643 -1.857 1.00 0.00 H new ATOM 294 N CYS A 22 3.964 -0.704 -1.457 1.00 0.00 N ATOM 295 CA CYS A 22 2.567 -0.670 -1.870 1.00 0.00 C ATOM 296 C CYS A 22 2.439 -0.208 -3.315 1.00 0.00 C ATOM 297 O CYS A 22 1.389 0.283 -3.726 1.00 0.00 O ATOM 298 CB CYS A 22 1.754 0.254 -0.960 1.00 0.00 C ATOM 299 SG CYS A 22 2.392 1.958 -0.855 1.00 0.00 S ATOM 0 H CYS A 22 4.339 0.197 -1.160 1.00 0.00 H new ATOM 0 HA CYS A 22 2.173 -1.683 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.726 0.285 -1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.728 -0.174 0.042 1.00 0.00 H new ATOM 304 N TRP A 23 3.510 -0.366 -4.086 1.00 0.00 N ATOM 305 CA TRP A 23 3.497 0.041 -5.483 1.00 0.00 C ATOM 306 C TRP A 23 4.727 -0.469 -6.221 1.00 0.00 C ATOM 307 O TRP A 23 4.638 -1.383 -7.041 1.00 0.00 O ATOM 308 CB TRP A 23 3.413 1.567 -5.591 1.00 0.00 C ATOM 309 CG TRP A 23 2.403 2.037 -6.593 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.688 1.262 -7.457 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.998 3.388 -6.838 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.860 2.044 -8.221 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.032 3.354 -7.861 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.357 4.622 -6.292 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.423 4.504 -8.347 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.751 5.765 -6.777 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.793 5.699 -7.795 1.00 0.00 C ATOM 0 H TRP A 23 4.391 -0.770 -3.768 1.00 0.00 H new ATOM 0 HA TRP A 23 2.617 -0.400 -5.951 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.164 1.980 -4.614 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.393 1.959 -5.862 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.763 0.187 -7.529 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.221 1.705 -8.940 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.095 4.682 -5.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.316 4.456 -9.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.021 6.725 -6.364 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.337 6.610 -8.152 1.00 0.00 H new ATOM 328 N LYS A 24 5.871 0.133 -5.930 1.00 0.00 N ATOM 329 CA LYS A 24 7.120 -0.253 -6.572 1.00 0.00 C ATOM 330 C LYS A 24 7.038 -0.047 -8.082 1.00 0.00 C ATOM 331 O LYS A 24 7.747 -0.700 -8.847 1.00 0.00 O ATOM 332 CB LYS A 24 7.445 -1.713 -6.257 1.00 0.00 C ATOM 333 CG LYS A 24 8.923 -1.971 -6.014 1.00 0.00 C ATOM 334 CD LYS A 24 9.770 -1.514 -7.191 1.00 0.00 C ATOM 335 CE LYS A 24 11.254 -1.574 -6.866 1.00 0.00 C ATOM 336 NZ LYS A 24 11.686 -0.424 -6.026 1.00 0.00 N ATOM 0 H LYS A 24 5.961 0.891 -5.253 1.00 0.00 H new ATOM 0 HA LYS A 24 7.917 0.380 -6.181 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.882 -2.019 -5.375 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.107 -2.338 -7.084 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.241 -1.449 -5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.084 -3.035 -5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.560 -2.142 -8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.497 -0.494 -7.463 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.474 -2.506 -6.346 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.828 -1.583 -7.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.716 -0.305 -6.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.212 0.442 -6.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.433 -0.604 -5.034 1.00 0.00 H new ATOM 350 N THR A 25 6.168 0.868 -8.504 1.00 0.00 N ATOM 351 CA THR A 25 5.995 1.161 -9.922 1.00 0.00 C ATOM 352 C THR A 25 7.312 1.620 -10.540 1.00 0.00 C ATOM 353 O THR A 25 8.094 2.328 -9.905 1.00 0.00 O ATOM 354 CB THR A 25 4.915 2.231 -10.118 1.00 0.00 C ATOM 355 OG1 THR A 25 3.682 1.803 -9.569 1.00 0.00 O ATOM 356 CG2 THR A 25 4.670 2.581 -11.569 1.00 0.00 C ATOM 0 H THR A 25 5.573 1.418 -7.884 1.00 0.00 H new ATOM 0 HA THR A 25 5.677 0.248 -10.425 1.00 0.00 H new ATOM 0 HB THR A 25 5.293 3.117 -9.607 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.643 2.049 -8.621 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.894 3.344 -11.633 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.590 2.961 -12.012 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.349 1.690 -12.109 1.00 0.00 H new ATOM 364 N SER A 26 7.555 1.206 -11.781 1.00 0.00 N ATOM 365 CA SER A 26 8.782 1.567 -12.488 1.00 0.00 C ATOM 366 C SER A 26 9.085 3.058 -12.355 1.00 0.00 C ATOM 367 O SER A 26 10.243 3.472 -12.412 1.00 0.00 O ATOM 368 CB SER A 26 8.670 1.190 -13.966 1.00 0.00 C ATOM 369 OG SER A 26 9.931 1.262 -14.608 1.00 0.00 O ATOM 0 H SER A 26 6.917 0.619 -12.319 1.00 0.00 H new ATOM 0 HA SER A 26 9.603 1.012 -12.034 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.269 0.181 -14.058 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.967 1.859 -14.463 1.00 0.00 H new ATOM 0 HG SER A 26 9.832 1.015 -15.551 1.00 0.00 H new ATOM 375 N VAL A 27 8.039 3.860 -12.181 1.00 0.00 N ATOM 376 CA VAL A 27 8.199 5.302 -12.045 1.00 0.00 C ATOM 377 C VAL A 27 7.867 5.777 -10.632 1.00 0.00 C ATOM 378 O VAL A 27 8.215 6.894 -10.251 1.00 0.00 O ATOM 379 CB VAL A 27 7.307 6.061 -13.047 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.836 5.774 -12.780 1.00 0.00 C ATOM 381 CG2 VAL A 27 7.584 7.556 -12.985 1.00 0.00 C ATOM 0 H VAL A 27 7.073 3.535 -12.131 1.00 0.00 H new ATOM 0 HA VAL A 27 9.247 5.517 -12.255 1.00 0.00 H new ATOM 0 HB VAL A 27 7.545 5.711 -14.052 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.223 6.319 -13.498 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.650 4.705 -12.882 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.581 6.092 -11.769 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.945 8.074 -13.700 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.377 7.923 -11.980 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.629 7.743 -13.231 1.00 0.00 H new ATOM 391 N SER A 28 7.182 4.936 -9.861 1.00 0.00 N ATOM 392 CA SER A 28 6.803 5.303 -8.502 1.00 0.00 C ATOM 393 C SER A 28 6.829 4.101 -7.559 1.00 0.00 C ATOM 394 O SER A 28 5.928 3.264 -7.579 1.00 0.00 O ATOM 395 CB SER A 28 5.408 5.934 -8.505 1.00 0.00 C ATOM 396 OG SER A 28 5.434 7.229 -7.932 1.00 0.00 O ATOM 0 H SER A 28 6.881 4.006 -10.151 1.00 0.00 H new ATOM 0 HA SER A 28 7.534 6.025 -8.137 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.034 5.992 -9.527 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.717 5.300 -7.949 1.00 0.00 H new ATOM 0 HG SER A 28 5.135 7.180 -7.000 1.00 0.00 H new ATOM 402 N SER A 29 7.855 4.038 -6.717 1.00 0.00 N ATOM 403 CA SER A 29 7.984 2.953 -5.749 1.00 0.00 C ATOM 404 C SER A 29 7.694 3.469 -4.343 1.00 0.00 C ATOM 405 O SER A 29 8.459 4.260 -3.791 1.00 0.00 O ATOM 406 CB SER A 29 9.387 2.346 -5.808 1.00 0.00 C ATOM 407 OG SER A 29 9.801 2.145 -7.148 1.00 0.00 O ATOM 0 H SER A 29 8.609 4.724 -6.685 1.00 0.00 H new ATOM 0 HA SER A 29 7.260 2.177 -5.998 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.093 3.004 -5.301 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.398 1.396 -5.274 1.00 0.00 H new ATOM 0 HG SER A 29 10.776 2.228 -7.205 1.00 0.00 H new ATOM 413 N HIS A 30 6.570 3.039 -3.780 1.00 0.00 N ATOM 414 CA HIS A 30 6.161 3.481 -2.452 1.00 0.00 C ATOM 415 C HIS A 30 5.952 2.302 -1.506 1.00 0.00 C ATOM 416 O HIS A 30 5.860 1.153 -1.938 1.00 0.00 O ATOM 417 CB HIS A 30 4.876 4.301 -2.567 1.00 0.00 C ATOM 418 CG HIS A 30 4.955 5.367 -3.616 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.603 6.680 -3.391 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.362 5.306 -4.905 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.791 7.379 -4.497 1.00 0.00 C ATOM 422 NE2 HIS A 30 5.253 6.569 -5.430 1.00 0.00 N ATOM 0 H HIS A 30 5.925 2.384 -4.223 1.00 0.00 H new ATOM 0 HA HIS A 30 6.957 4.097 -2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.045 3.634 -2.796 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.658 4.762 -1.604 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.252 7.054 -2.509 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.709 4.425 -5.425 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.599 8.435 -4.617 1.00 0.00 H new ATOM 431 N TYR A 31 5.880 2.599 -0.210 1.00 0.00 N ATOM 432 CA TYR A 31 5.685 1.570 0.806 1.00 0.00 C ATOM 433 C TYR A 31 4.391 1.802 1.580 1.00 0.00 C ATOM 434 O TYR A 31 3.900 2.928 1.665 1.00 0.00 O ATOM 435 CB TYR A 31 6.871 1.546 1.772 1.00 0.00 C ATOM 436 CG TYR A 31 8.044 0.734 1.272 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.995 1.297 0.430 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.200 -0.596 1.641 1.00 0.00 C ATOM 439 CE1 TYR A 31 10.068 0.558 -0.030 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.271 -1.341 1.186 1.00 0.00 C ATOM 441 CZ TYR A 31 10.202 -0.760 0.351 1.00 0.00 C ATOM 442 OH TYR A 31 11.270 -1.499 -0.104 1.00 0.00 O ATOM 0 H TYR A 31 5.954 3.546 0.161 1.00 0.00 H new ATOM 0 HA TYR A 31 5.616 0.607 0.300 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.200 2.569 1.955 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.541 1.141 2.729 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.894 2.330 0.130 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.473 -1.055 2.294 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.798 1.011 -0.685 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.379 -2.374 1.483 1.00 0.00 H new ATOM 0 HH TYR A 31 11.217 -2.408 0.258 1.00 0.00 H new ATOM 452 N CYS A 32 3.843 0.729 2.143 1.00 0.00 N ATOM 453 CA CYS A 32 2.608 0.814 2.909 1.00 0.00 C ATOM 454 C CYS A 32 2.903 1.082 4.379 1.00 0.00 C ATOM 455 O CYS A 32 4.020 0.867 4.849 1.00 0.00 O ATOM 456 CB CYS A 32 1.805 -0.481 2.768 1.00 0.00 C ATOM 457 SG CYS A 32 -0.002 -0.249 2.821 1.00 0.00 S ATOM 0 H CYS A 32 4.237 -0.210 2.082 1.00 0.00 H new ATOM 0 HA CYS A 32 2.020 1.643 2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.071 -0.960 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.096 -1.164 3.566 1.00 0.00 H new ATOM 462 N THR A 33 1.892 1.548 5.101 1.00 0.00 N ATOM 463 CA THR A 33 2.038 1.840 6.520 1.00 0.00 C ATOM 464 C THR A 33 1.129 0.940 7.351 1.00 0.00 C ATOM 465 O THR A 33 0.842 1.234 8.511 1.00 0.00 O ATOM 466 CB THR A 33 1.712 3.310 6.797 1.00 0.00 C ATOM 467 OG1 THR A 33 0.311 3.510 6.856 1.00 0.00 O ATOM 468 CG2 THR A 33 2.267 4.256 5.754 1.00 0.00 C ATOM 0 H THR A 33 0.961 1.732 4.726 1.00 0.00 H new ATOM 0 HA THR A 33 3.073 1.647 6.803 1.00 0.00 H new ATOM 0 HB THR A 33 2.185 3.534 7.753 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.123 4.455 7.035 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.999 5.280 6.012 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.352 4.163 5.719 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.850 4.007 4.778 1.00 0.00 H new ATOM 476 N GLY A 34 0.676 -0.159 6.747 1.00 0.00 N ATOM 477 CA GLY A 34 -0.199 -1.087 7.445 1.00 0.00 C ATOM 478 C GLY A 34 -1.323 -0.388 8.189 1.00 0.00 C ATOM 479 O GLY A 34 -1.644 -0.748 9.321 1.00 0.00 O ATOM 0 H GLY A 34 0.900 -0.422 5.787 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.625 -1.788 6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.389 -1.673 8.151 1.00 0.00 H new ATOM 483 N ARG A 35 -1.917 0.618 7.553 1.00 0.00 N ATOM 484 CA ARG A 35 -3.006 1.370 8.167 1.00 0.00 C ATOM 485 C ARG A 35 -4.232 1.409 7.261 1.00 0.00 C ATOM 486 O ARG A 35 -5.361 1.236 7.722 1.00 0.00 O ATOM 487 CB ARG A 35 -2.550 2.795 8.486 1.00 0.00 C ATOM 488 CG ARG A 35 -3.152 3.354 9.765 1.00 0.00 C ATOM 489 CD ARG A 35 -4.668 3.425 9.683 1.00 0.00 C ATOM 490 NE ARG A 35 -5.207 4.539 10.460 1.00 0.00 N ATOM 491 CZ ARG A 35 -5.116 5.814 10.088 1.00 0.00 C ATOM 492 NH1 ARG A 35 -4.510 6.141 8.953 1.00 0.00 N ATOM 493 NH2 ARG A 35 -5.634 6.766 10.853 1.00 0.00 N ATOM 0 H ARG A 35 -1.663 0.930 6.616 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.282 0.864 9.092 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.463 2.810 8.569 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.815 3.447 7.654 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.861 2.728 10.609 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.750 4.350 9.953 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.970 3.530 8.641 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.095 2.490 10.046 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.680 4.327 11.338 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.111 5.413 8.360 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.444 7.120 8.674 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.102 6.521 11.726 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.565 7.743 10.569 1.00 0.00 H new ATOM 507 N SER A 36 -4.006 1.639 5.974 1.00 0.00 N ATOM 508 CA SER A 36 -5.097 1.704 5.008 1.00 0.00 C ATOM 509 C SER A 36 -4.667 1.157 3.651 1.00 0.00 C ATOM 510 O SER A 36 -3.487 0.894 3.421 1.00 0.00 O ATOM 511 CB SER A 36 -5.585 3.146 4.857 1.00 0.00 C ATOM 512 OG SER A 36 -6.525 3.476 5.865 1.00 0.00 O ATOM 0 H SER A 36 -3.079 1.784 5.574 1.00 0.00 H new ATOM 0 HA SER A 36 -5.913 1.085 5.382 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.736 3.828 4.910 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.039 3.278 3.875 1.00 0.00 H new ATOM 0 HG SER A 36 -6.405 2.878 6.632 1.00 0.00 H new ATOM 518 N CYS A 37 -5.636 0.988 2.756 1.00 0.00 N ATOM 519 CA CYS A 37 -5.365 0.473 1.419 1.00 0.00 C ATOM 520 C CYS A 37 -4.846 1.573 0.492 1.00 0.00 C ATOM 521 O CYS A 37 -4.473 1.306 -0.650 1.00 0.00 O ATOM 522 CB CYS A 37 -6.633 -0.146 0.827 1.00 0.00 C ATOM 523 SG CYS A 37 -6.407 -0.859 -0.834 1.00 0.00 S ATOM 0 H CYS A 37 -6.618 1.201 2.934 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.593 -0.291 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.992 -0.925 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.410 0.618 0.780 1.00 0.00 H new ATOM 528 N GLU A 38 -4.827 2.809 0.985 1.00 0.00 N ATOM 529 CA GLU A 38 -4.358 3.938 0.191 1.00 0.00 C ATOM 530 C GLU A 38 -2.836 4.046 0.228 1.00 0.00 C ATOM 531 O GLU A 38 -2.258 4.489 1.220 1.00 0.00 O ATOM 532 CB GLU A 38 -4.983 5.239 0.699 1.00 0.00 C ATOM 533 CG GLU A 38 -6.476 5.133 0.964 1.00 0.00 C ATOM 534 CD GLU A 38 -7.101 6.467 1.320 1.00 0.00 C ATOM 535 OE1 GLU A 38 -6.839 6.967 2.434 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.851 7.013 0.483 1.00 0.00 O ATOM 0 H GLU A 38 -5.130 3.052 1.928 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.664 3.770 -0.842 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.480 5.540 1.618 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.807 6.027 -0.033 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.970 4.729 0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.648 4.427 1.777 1.00 0.00 H new ATOM 543 N CYS A 39 -2.193 3.644 -0.865 1.00 0.00 N ATOM 544 CA CYS A 39 -0.739 3.703 -0.963 1.00 0.00 C ATOM 545 C CYS A 39 -0.279 5.146 -1.179 1.00 0.00 C ATOM 546 O CYS A 39 -0.705 5.801 -2.131 1.00 0.00 O ATOM 547 CB CYS A 39 -0.251 2.813 -2.112 1.00 0.00 C ATOM 548 SG CYS A 39 1.541 2.907 -2.437 1.00 0.00 S ATOM 0 H CYS A 39 -2.657 3.274 -1.695 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.311 3.338 -0.030 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.513 1.779 -1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.787 3.089 -3.020 1.00 0.00 H new ATOM 553 N PRO A 40 0.595 5.667 -0.295 1.00 0.00 N ATOM 554 CA PRO A 40 1.101 7.039 -0.398 1.00 0.00 C ATOM 555 C PRO A 40 1.468 7.428 -1.827 1.00 0.00 C ATOM 556 O PRO A 40 1.946 6.602 -2.603 1.00 0.00 O ATOM 557 CB PRO A 40 2.344 7.010 0.488 1.00 0.00 C ATOM 558 CG PRO A 40 2.030 6.000 1.536 1.00 0.00 C ATOM 559 CD PRO A 40 1.157 4.962 0.876 1.00 0.00 C ATOM 0 HA PRO A 40 0.355 7.775 -0.097 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.231 6.730 -0.081 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.542 7.988 0.926 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.942 5.549 1.927 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.516 6.461 2.379 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.733 4.086 0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.372 4.613 1.548 1.00 0.00 H new ATOM 567 N SER A 41 1.239 8.694 -2.165 1.00 0.00 N ATOM 568 CA SER A 41 1.543 9.196 -3.500 1.00 0.00 C ATOM 569 C SER A 41 2.906 9.880 -3.533 1.00 0.00 C ATOM 570 O SER A 41 3.156 10.746 -4.372 1.00 0.00 O ATOM 571 CB SER A 41 0.459 10.173 -3.959 1.00 0.00 C ATOM 572 OG SER A 41 -0.821 9.565 -3.931 1.00 0.00 O ATOM 0 H SER A 41 0.844 9.390 -1.533 1.00 0.00 H new ATOM 0 HA SER A 41 1.570 8.345 -4.180 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.461 11.052 -3.315 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.680 10.517 -4.969 1.00 0.00 H new ATOM 0 HG SER A 41 -1.496 10.211 -4.227 1.00 0.00 H new ATOM 578 N TYR A 42 3.787 9.486 -2.618 1.00 0.00 N ATOM 579 CA TYR A 42 5.125 10.060 -2.548 1.00 0.00 C ATOM 580 C TYR A 42 6.168 8.974 -2.291 1.00 0.00 C ATOM 581 O TYR A 42 5.903 8.005 -1.580 1.00 0.00 O ATOM 582 CB TYR A 42 5.191 11.123 -1.448 1.00 0.00 C ATOM 583 CG TYR A 42 5.053 10.562 -0.050 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.128 9.949 0.581 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.849 10.646 0.638 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.007 9.434 1.858 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.721 10.135 1.916 1.00 0.00 C ATOM 588 CZ TYR A 42 4.802 9.530 2.521 1.00 0.00 C ATOM 589 OH TYR A 42 4.678 9.019 3.792 1.00 0.00 O ATOM 0 H TYR A 42 3.597 8.771 -1.915 1.00 0.00 H new ATOM 0 HA TYR A 42 5.345 10.529 -3.507 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.140 11.654 -1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.401 11.856 -1.615 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.074 9.874 0.065 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.000 11.118 0.167 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.852 8.959 2.334 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.779 10.209 2.438 1.00 0.00 H new ATOM 0 HH TYR A 42 3.766 9.169 4.117 1.00 0.00 H new ATOM 599 N PRO A 43 7.374 9.121 -2.868 1.00 0.00 N ATOM 600 CA PRO A 43 8.454 8.146 -2.696 1.00 0.00 C ATOM 601 C PRO A 43 9.048 8.181 -1.292 1.00 0.00 C ATOM 602 O PRO A 43 9.236 9.250 -0.713 1.00 0.00 O ATOM 603 CB PRO A 43 9.494 8.584 -3.728 1.00 0.00 C ATOM 604 CG PRO A 43 9.258 10.044 -3.901 1.00 0.00 C ATOM 605 CD PRO A 43 7.777 10.247 -3.732 1.00 0.00 C ATOM 0 HA PRO A 43 8.105 7.122 -2.831 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.507 8.385 -3.379 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.369 8.048 -4.669 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.817 10.620 -3.164 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.588 10.379 -4.884 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.553 11.208 -3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.257 10.225 -4.689 1.00 0.00 H new ATOM 613 N GLY A 44 9.343 7.003 -0.751 1.00 0.00 N ATOM 614 CA GLY A 44 9.913 6.921 0.581 1.00 0.00 C ATOM 615 C GLY A 44 11.329 7.459 0.640 1.00 0.00 C ATOM 616 O GLY A 44 11.712 8.112 1.611 1.00 0.00 O ATOM 0 H GLY A 44 9.198 6.104 -1.211 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.286 7.480 1.276 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.908 5.882 0.912 1.00 0.00 H new ATOM 620 N ASN A 45 12.108 7.185 -0.401 1.00 0.00 N ATOM 621 CA ASN A 45 13.490 7.646 -0.464 1.00 0.00 C ATOM 622 C ASN A 45 13.603 8.916 -1.300 1.00 0.00 C ATOM 623 O ASN A 45 14.588 9.120 -2.009 1.00 0.00 O ATOM 624 CB ASN A 45 14.388 6.554 -1.050 1.00 0.00 C ATOM 625 CG ASN A 45 14.243 5.233 -0.320 1.00 0.00 C ATOM 626 OD1 ASN A 45 14.972 4.953 0.631 1.00 0.00 O ATOM 627 ND2 ASN A 45 13.299 4.412 -0.765 1.00 0.00 N ATOM 0 H ASN A 45 11.806 6.646 -1.213 1.00 0.00 H new ATOM 0 HA ASN A 45 13.818 7.871 0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 45 14.144 6.413 -2.103 1.00 0.00 H new ATOM 0 HB3 ASN A 45 15.427 6.879 -1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.156 3.508 -0.315 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.717 4.685 -1.557 1.00 0.00 H new ATOM 634 N GLY A 46 12.587 9.768 -1.212 1.00 0.00 N ATOM 635 CA GLY A 46 12.591 11.008 -1.965 1.00 0.00 C ATOM 636 C GLY A 46 12.644 10.777 -3.463 1.00 0.00 C ATOM 637 O GLY A 46 13.098 11.687 -4.188 1.00 0.00 O ATOM 638 OXT GLY A 46 12.231 9.686 -3.910 1.00 0.00 O ATOM 0 H GLY A 46 11.761 9.622 -0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.697 11.581 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.448 11.610 -1.663 1.00 0.00 H new TER 642 GLY A 46