USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0402 USER MOD Single : A 10 GLN : amide:sc= -0.579 K(o=-0.58,f=-3.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 11:sc= 0.775 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0421 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 44:sc= -0.0544 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0117 K(o=-0.012,f=-2!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -145:sc= -1.05 (180deg=-1.98!) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.721 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.902 0.831 -3.239 1.00 62.10 N ATOM 9 CA ASP A 2 0.040 0.348 -4.313 1.00 71.35 C ATOM 10 C ASP A 2 0.862 -0.014 -5.546 1.00 35.32 C ATOM 11 O ASP A 2 1.843 0.656 -5.869 1.00 65.54 O ATOM 12 CB ASP A 2 -1.005 1.405 -4.672 1.00 63.04 C ATOM 13 CG ASP A 2 -1.880 1.779 -3.491 1.00 61.13 C ATOM 14 OD1 ASP A 2 -2.468 2.882 -3.514 1.00 34.22 O ATOM 15 OD2 ASP A 2 -1.978 0.969 -2.546 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.470 -0.549 -3.962 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -0.502 2.297 -5.045 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.632 1.031 -5.481 1.00 63.04 H new ATOM 20 N ILE A 3 0.453 -1.077 -6.231 1.00 65.02 N ATOM 21 CA ILE A 3 1.151 -1.527 -7.429 1.00 62.21 C ATOM 22 C ILE A 3 0.706 -0.736 -8.654 1.00 1.00 C ATOM 23 O ILE A 3 -0.484 -0.671 -8.968 1.00 25.10 O ATOM 24 CB ILE A 3 0.914 -3.028 -7.687 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.383 -3.853 -6.487 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.636 -3.467 -8.953 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.322 -4.025 -5.421 1.00 33.10 C ATOM 0 H ILE A 3 -0.357 -1.642 -5.977 1.00 65.02 H new ATOM 0 HA ILE A 3 2.214 -1.359 -7.258 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.154 -3.195 -7.824 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.701 -4.836 -6.834 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.256 -3.373 -6.045 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.460 -4.529 -9.123 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.260 -2.897 -9.802 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.706 -3.290 -8.842 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.724 -4.620 -4.601 1.00 33.10 H new ATOM 0 HD12 ILE A 3 0.021 -3.047 -5.046 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.543 -4.533 -5.847 1.00 33.10 H new ATOM 39 N LYS A 4 1.669 -0.138 -9.346 1.00 42.23 N ATOM 40 CA LYS A 4 1.379 0.647 -10.540 1.00 60.33 C ATOM 41 C LYS A 4 0.856 -0.244 -11.663 1.00 34.13 C ATOM 42 O LYS A 4 1.321 -1.369 -11.845 1.00 0.02 O ATOM 43 CB LYS A 4 2.634 1.389 -11.006 1.00 0.52 C ATOM 44 CG LYS A 4 2.457 2.113 -12.329 1.00 53.23 C ATOM 45 CD LYS A 4 3.562 3.131 -12.560 1.00 21.10 C ATOM 46 CE LYS A 4 3.285 4.431 -11.820 1.00 14.23 C ATOM 47 NZ LYS A 4 4.509 5.271 -11.697 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.658 -0.182 -9.100 1.00 42.23 H new ATOM 0 HA LYS A 4 0.608 1.374 -10.287 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.923 2.111 -10.242 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.454 0.677 -11.098 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.452 1.389 -13.143 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.490 2.615 -12.343 1.00 53.23 H new ATOM 0 HD2 LYS A 4 4.514 2.718 -12.228 1.00 21.10 H new ATOM 0 HD3 LYS A 4 3.656 3.331 -13.627 1.00 21.10 H new ATOM 0 HE2 LYS A 4 2.512 4.991 -12.346 1.00 14.23 H new ATOM 0 HE3 LYS A 4 2.896 4.208 -10.826 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 4.279 6.148 -11.187 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 5.238 4.747 -11.173 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 4.866 5.506 -12.645 1.00 54.30 H new ATOM 61 N CYS A 5 -0.113 0.268 -12.416 1.00 10.41 N ATOM 62 CA CYS A 5 -0.698 -0.479 -13.522 1.00 21.11 C ATOM 63 C CYS A 5 -1.599 0.417 -14.368 1.00 1.33 C ATOM 64 O CYS A 5 -1.736 1.610 -14.097 1.00 73.11 O ATOM 65 CB CYS A 5 -1.499 -1.670 -12.992 1.00 60.55 C ATOM 66 SG CYS A 5 -2.780 -1.224 -11.776 1.00 4.21 S ATOM 0 H CYS A 5 -0.509 1.198 -12.279 1.00 10.41 H new ATOM 0 HA CYS A 5 0.114 -0.845 -14.150 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.972 -2.178 -13.832 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.812 -2.382 -12.535 1.00 60.55 H new ATOM 71 N SER A 6 -2.210 -0.168 -15.393 1.00 42.24 N ATOM 72 CA SER A 6 -3.095 0.577 -16.282 1.00 61.44 C ATOM 73 C SER A 6 -4.471 -0.077 -16.353 1.00 32.03 C ATOM 74 O SER A 6 -5.496 0.596 -16.258 1.00 63.32 O ATOM 75 CB SER A 6 -2.487 0.667 -17.683 1.00 50.22 C ATOM 76 OG SER A 6 -1.299 1.439 -17.675 1.00 20.54 O ATOM 0 H SER A 6 -2.109 -1.155 -15.629 1.00 42.24 H new ATOM 0 HA SER A 6 -3.211 1.583 -15.879 1.00 61.44 H new ATOM 0 HB2 SER A 6 -2.271 -0.335 -18.054 1.00 50.22 H new ATOM 0 HB3 SER A 6 -3.209 1.112 -18.368 1.00 50.22 H new ATOM 0 HG SER A 6 -0.929 1.480 -18.582 1.00 20.54 H new ATOM 82 N GLY A 7 -4.484 -1.396 -16.519 1.00 64.14 N ATOM 83 CA GLY A 7 -5.739 -2.121 -16.600 1.00 33.31 C ATOM 84 C GLY A 7 -6.027 -2.923 -15.347 1.00 44.41 C ATOM 85 O GLY A 7 -5.328 -2.791 -14.341 1.00 64.33 O ATOM 0 H GLY A 7 -3.648 -1.975 -16.599 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.552 -1.416 -16.771 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.713 -2.792 -17.459 1.00 33.31 H new ATOM 89 N THR A 8 -7.061 -3.757 -15.404 1.00 13.31 N ATOM 90 CA THR A 8 -7.442 -4.581 -14.265 1.00 70.34 C ATOM 91 C THR A 8 -6.538 -5.803 -14.142 1.00 24.33 C ATOM 92 O THR A 8 -5.980 -6.070 -13.077 1.00 53.31 O ATOM 93 CB THR A 8 -8.906 -5.049 -14.374 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.584 -4.303 -15.391 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.629 -4.879 -13.046 1.00 22.01 C ATOM 0 H THR A 8 -7.650 -3.879 -16.228 1.00 13.31 H new ATOM 0 HA THR A 8 -7.332 -3.960 -13.376 1.00 70.34 H new ATOM 0 HB THR A 8 -8.908 -6.107 -14.638 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.513 -4.607 -15.455 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.661 -5.216 -13.148 1.00 22.01 H new ATOM 0 HG22 THR A 8 -9.128 -5.471 -12.280 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.617 -3.828 -12.757 1.00 22.01 H new ATOM 103 N ARG A 9 -6.396 -6.540 -15.238 1.00 63.03 N ATOM 104 CA ARG A 9 -5.559 -7.734 -15.252 1.00 35.22 C ATOM 105 C ARG A 9 -4.163 -7.426 -14.718 1.00 62.21 C ATOM 106 O ARG A 9 -3.629 -8.165 -13.891 1.00 12.24 O ATOM 107 CB ARG A 9 -5.461 -8.297 -16.672 1.00 50.11 C ATOM 108 CG ARG A 9 -4.455 -9.427 -16.810 1.00 54.31 C ATOM 109 CD ARG A 9 -4.431 -9.981 -18.227 1.00 31.23 C ATOM 110 NE ARG A 9 -3.075 -10.051 -18.764 1.00 53.25 N ATOM 111 CZ ARG A 9 -2.402 -8.992 -19.202 1.00 74.41 C ATOM 112 NH1 ARG A 9 -2.957 -7.788 -19.165 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -1.171 -9.137 -19.677 1.00 42.11 N ATOM 0 H ARG A 9 -6.849 -6.332 -16.128 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.021 -8.479 -14.604 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -6.443 -8.656 -16.980 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -5.187 -7.493 -17.355 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -3.462 -9.066 -16.542 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -4.704 -10.225 -16.110 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -4.876 -10.976 -18.235 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -5.045 -9.352 -18.872 1.00 31.23 H new ATOM 0 HE ARG A 9 -2.619 -10.963 -18.805 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -3.902 -7.673 -18.800 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -2.438 -6.977 -19.502 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -0.741 -10.062 -19.706 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -0.655 -8.324 -20.013 1.00 42.11 H new ATOM 127 N GLN A 10 -3.580 -6.332 -15.197 1.00 2.21 N ATOM 128 CA GLN A 10 -2.246 -5.928 -14.769 1.00 65.23 C ATOM 129 C GLN A 10 -2.152 -5.892 -13.247 1.00 0.55 C ATOM 130 O GLN A 10 -1.089 -6.134 -12.674 1.00 51.15 O ATOM 131 CB GLN A 10 -1.895 -4.556 -15.347 1.00 4.11 C ATOM 132 CG GLN A 10 -1.764 -4.550 -16.861 1.00 74.01 C ATOM 133 CD GLN A 10 -0.491 -5.220 -17.339 1.00 42.22 C ATOM 134 OE1 GLN A 10 -0.245 -6.390 -17.048 1.00 13.10 O ATOM 135 NE2 GLN A 10 0.327 -4.479 -18.079 1.00 2.11 N ATOM 0 H GLN A 10 -4.010 -5.710 -15.881 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.533 -6.663 -15.142 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.663 -3.840 -15.054 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -0.957 -4.215 -14.908 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -2.624 -5.058 -17.298 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -1.785 -3.521 -17.220 1.00 74.01 H new ATOM 0 HE21 GLN A 10 0.083 -3.513 -18.296 1.00 2.11 H new ATOM 0 HE22 GLN A 10 1.198 -4.877 -18.430 1.00 2.11 H new ATOM 144 N CYS A 11 -3.270 -5.585 -12.597 1.00 12.13 N ATOM 145 CA CYS A 11 -3.314 -5.516 -11.141 1.00 65.14 C ATOM 146 C CYS A 11 -3.508 -6.902 -10.535 1.00 41.34 C ATOM 147 O CYS A 11 -2.928 -7.225 -9.499 1.00 2.11 O ATOM 148 CB CYS A 11 -4.443 -4.586 -10.689 1.00 10.03 C ATOM 149 SG CYS A 11 -4.651 -4.496 -8.881 1.00 1.12 S ATOM 0 H CYS A 11 -4.158 -5.380 -13.056 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.361 -5.118 -10.792 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.250 -3.584 -11.072 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.378 -4.923 -11.136 1.00 10.03 H new ATOM 154 N TRP A 12 -4.327 -7.717 -11.190 1.00 72.32 N ATOM 155 CA TRP A 12 -4.597 -9.071 -10.717 1.00 3.31 C ATOM 156 C TRP A 12 -3.301 -9.846 -10.514 1.00 33.15 C ATOM 157 O TRP A 12 -3.156 -10.590 -9.545 1.00 61.15 O ATOM 158 CB TRP A 12 -5.498 -9.809 -11.708 1.00 71.44 C ATOM 159 CG TRP A 12 -6.841 -9.166 -11.884 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.329 -8.089 -11.201 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.866 -9.560 -12.801 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.596 -7.789 -11.639 1.00 4.11 N ATOM 163 CE2 TRP A 12 -8.949 -8.678 -12.621 1.00 35.24 C ATOM 164 CE3 TRP A 12 -7.975 -10.572 -13.758 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.124 -8.779 -13.361 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.142 -10.672 -14.493 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.203 -9.779 -14.292 1.00 44.03 C ATOM 0 H TRP A 12 -4.815 -7.465 -12.049 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.108 -8.998 -9.757 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -4.998 -9.859 -12.675 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.636 -10.835 -11.367 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.797 -7.552 -10.430 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.179 -7.028 -11.290 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.162 -11.264 -13.921 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -10.944 -8.093 -13.206 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.237 -11.451 -15.234 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.101 -9.882 -14.883 1.00 44.03 H new ATOM 178 N GLY A 13 -2.358 -9.667 -11.435 1.00 71.22 N ATOM 179 CA GLY A 13 -1.085 -10.357 -11.339 1.00 42.02 C ATOM 180 C GLY A 13 -0.445 -10.203 -9.973 1.00 40.21 C ATOM 181 O GLY A 13 -0.316 -11.162 -9.212 1.00 54.21 O ATOM 0 H GLY A 13 -2.454 -9.056 -12.246 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.232 -11.416 -11.551 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.407 -9.971 -12.100 1.00 42.02 H new ATOM 185 N PRO A 14 -0.028 -8.970 -9.647 1.00 4.43 N ATOM 186 CA PRO A 14 0.611 -8.665 -8.364 1.00 22.31 C ATOM 187 C PRO A 14 -0.365 -8.751 -7.195 1.00 31.34 C ATOM 188 O PRO A 14 0.035 -8.995 -6.056 1.00 32.04 O ATOM 189 CB PRO A 14 1.101 -7.226 -8.545 1.00 13.02 C ATOM 190 CG PRO A 14 0.201 -6.647 -9.581 1.00 33.44 C ATOM 191 CD PRO A 14 -0.151 -7.780 -10.505 1.00 22.03 C ATOM 0 HA PRO A 14 1.404 -9.374 -8.125 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.041 -6.667 -7.611 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.142 -7.200 -8.866 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.694 -6.222 -9.127 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.697 -5.842 -10.123 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.160 -7.675 -10.904 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.526 -7.828 -11.358 1.00 22.03 H new ATOM 199 N CYS A 15 -1.646 -8.552 -7.484 1.00 62.23 N ATOM 200 CA CYS A 15 -2.680 -8.608 -6.457 1.00 3.44 C ATOM 201 C CYS A 15 -2.821 -10.022 -5.903 1.00 30.12 C ATOM 202 O CYS A 15 -3.142 -10.213 -4.730 1.00 73.25 O ATOM 203 CB CYS A 15 -4.020 -8.136 -7.027 1.00 74.34 C ATOM 204 SG CYS A 15 -5.372 -8.092 -5.807 1.00 62.22 S ATOM 0 H CYS A 15 -1.994 -8.350 -8.421 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.385 -7.946 -5.643 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.893 -7.139 -7.448 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.306 -8.795 -7.847 1.00 74.34 H new ATOM 209 N LYS A 16 -2.579 -11.013 -6.756 1.00 64.42 N ATOM 210 CA LYS A 16 -2.677 -12.410 -6.354 1.00 3.12 C ATOM 211 C LYS A 16 -1.515 -12.798 -5.446 1.00 25.42 C ATOM 212 O LYS A 16 -1.693 -13.520 -4.464 1.00 50.24 O ATOM 213 CB LYS A 16 -2.699 -13.318 -7.587 1.00 71.40 C ATOM 214 CG LYS A 16 -3.669 -14.481 -7.468 1.00 31.03 C ATOM 215 CD LYS A 16 -3.147 -15.546 -6.518 1.00 10.24 C ATOM 216 CE LYS A 16 -1.883 -16.201 -7.055 1.00 12.14 C ATOM 217 NZ LYS A 16 -1.505 -17.407 -6.265 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.313 -10.873 -7.731 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.607 -12.537 -5.800 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -2.963 -12.723 -8.461 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.696 -13.708 -7.758 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.633 -14.117 -7.114 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.836 -14.920 -8.452 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -2.941 -15.098 -5.546 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -3.914 -16.305 -6.364 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -2.034 -16.482 -8.097 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.064 -15.482 -7.034 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -0.639 -17.825 -6.662 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -1.336 -17.135 -5.276 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.276 -18.104 -6.305 1.00 44.01 H new ATOM 231 N LYS A 17 -0.323 -12.313 -5.778 1.00 20.43 N ATOM 232 CA LYS A 17 0.870 -12.606 -4.992 1.00 52.42 C ATOM 233 C LYS A 17 0.687 -12.167 -3.543 1.00 3.52 C ATOM 234 O LYS A 17 1.186 -12.813 -2.622 1.00 41.22 O ATOM 235 CB LYS A 17 2.089 -11.908 -5.598 1.00 61.20 C ATOM 236 CG LYS A 17 3.410 -12.561 -5.229 1.00 31.15 C ATOM 237 CD LYS A 17 3.723 -13.738 -6.138 1.00 5.45 C ATOM 238 CE LYS A 17 5.218 -14.009 -6.204 1.00 32.53 C ATOM 239 NZ LYS A 17 5.693 -14.786 -5.026 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.157 -11.714 -6.587 1.00 20.43 H new ATOM 0 HA LYS A 17 1.031 -13.684 -5.009 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.989 -11.898 -6.683 1.00 61.20 H new ATOM 0 HB3 LYS A 17 2.103 -10.869 -5.269 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.212 -11.825 -5.295 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.373 -12.899 -4.194 1.00 31.15 H new ATOM 0 HD2 LYS A 17 3.207 -14.627 -5.775 1.00 5.45 H new ATOM 0 HD3 LYS A 17 3.344 -13.536 -7.140 1.00 5.45 H new ATOM 0 HE2 LYS A 17 5.448 -14.557 -7.117 1.00 32.53 H new ATOM 0 HE3 LYS A 17 5.757 -13.063 -6.256 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 6.717 -14.950 -5.108 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 5.497 -14.252 -4.156 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 5.198 -15.700 -4.990 1.00 63.43 H new ATOM 253 N GLN A 18 -0.031 -11.065 -3.349 1.00 3.42 N ATOM 254 CA GLN A 18 -0.279 -10.541 -2.011 1.00 74.11 C ATOM 255 C GLN A 18 -1.565 -11.119 -1.430 1.00 31.40 C ATOM 256 O GLN A 18 -1.604 -11.541 -0.274 1.00 41.21 O ATOM 257 CB GLN A 18 -0.362 -9.014 -2.046 1.00 50.14 C ATOM 258 CG GLN A 18 0.990 -8.329 -1.924 1.00 1.24 C ATOM 259 CD GLN A 18 0.871 -6.874 -1.514 1.00 33.51 C ATOM 260 OE1 GLN A 18 1.449 -6.450 -0.513 1.00 40.45 O ATOM 261 NE2 GLN A 18 0.119 -6.100 -2.288 1.00 65.50 N ATOM 0 H GLN A 18 -0.451 -10.518 -4.101 1.00 3.42 H new ATOM 0 HA GLN A 18 0.552 -10.838 -1.372 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.834 -8.705 -2.979 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -1.007 -8.675 -1.235 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.598 -8.861 -1.192 1.00 1.24 H new ATOM 0 HG3 GLN A 18 1.513 -8.392 -2.878 1.00 1.24 H new ATOM 0 HE21 GLN A 18 -0.342 -6.493 -3.108 1.00 65.50 H new ATOM 0 HE22 GLN A 18 0.003 -5.112 -2.062 1.00 65.50 H new ATOM 270 N THR A 19 -2.620 -11.134 -2.239 1.00 31.11 N ATOM 271 CA THR A 19 -3.910 -11.658 -1.806 1.00 55.23 C ATOM 272 C THR A 19 -4.549 -12.514 -2.893 1.00 11.43 C ATOM 273 O THR A 19 -4.790 -12.046 -4.006 1.00 51.24 O ATOM 274 CB THR A 19 -4.878 -10.522 -1.427 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.318 -9.838 -2.605 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.212 -9.535 -0.480 1.00 74.11 C ATOM 0 H THR A 19 -2.606 -10.789 -3.199 1.00 31.11 H new ATOM 0 HA THR A 19 -3.722 -12.274 -0.927 1.00 55.23 H new ATOM 0 HB THR A 19 -5.737 -10.962 -0.921 1.00 50.44 H new ATOM 0 HG1 THR A 19 -5.052 -10.349 -3.398 1.00 72.12 H new ATOM 0 HG21 THR A 19 -4.916 -8.742 -0.227 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.906 -10.053 0.429 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.336 -9.102 -0.963 1.00 74.11 H new ATOM 284 N THR A 20 -4.822 -13.774 -2.564 1.00 61.13 N ATOM 285 CA THR A 20 -5.433 -14.696 -3.512 1.00 1.13 C ATOM 286 C THR A 20 -6.584 -14.033 -4.260 1.00 5.33 C ATOM 287 O THR A 20 -6.811 -14.306 -5.439 1.00 5.34 O ATOM 288 CB THR A 20 -5.954 -15.962 -2.808 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.871 -15.602 -1.768 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.804 -16.767 -2.219 1.00 3.31 C ATOM 0 H THR A 20 -4.629 -14.178 -1.648 1.00 61.13 H new ATOM 0 HA THR A 20 -4.657 -14.979 -4.223 1.00 1.13 H new ATOM 0 HB THR A 20 -6.466 -16.577 -3.548 1.00 61.25 H new ATOM 0 HG1 THR A 20 -7.199 -16.413 -1.326 1.00 10.11 H new ATOM 0 HG21 THR A 20 -5.197 -17.657 -1.727 1.00 3.31 H new ATOM 0 HG22 THR A 20 -4.122 -17.064 -3.016 1.00 3.31 H new ATOM 0 HG23 THR A 20 -4.268 -16.157 -1.492 1.00 3.31 H new ATOM 298 N CYS A 21 -7.308 -13.161 -3.568 1.00 64.14 N ATOM 299 CA CYS A 21 -8.437 -12.458 -4.165 1.00 5.11 C ATOM 300 C CYS A 21 -7.959 -11.430 -5.186 1.00 40.40 C ATOM 301 O CYS A 21 -7.601 -10.305 -4.831 1.00 21.12 O ATOM 302 CB CYS A 21 -9.269 -11.769 -3.081 1.00 1.52 C ATOM 303 SG CYS A 21 -10.316 -12.903 -2.114 1.00 50.33 S ATOM 0 H CYS A 21 -7.133 -12.924 -2.592 1.00 64.14 H new ATOM 0 HA CYS A 21 -9.059 -13.192 -4.678 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.598 -11.243 -2.402 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.903 -11.016 -3.549 1.00 1.52 H new ATOM 308 N THR A 22 -7.956 -11.821 -6.455 1.00 14.00 N ATOM 309 CA THR A 22 -7.521 -10.934 -7.528 1.00 51.41 C ATOM 310 C THR A 22 -8.481 -9.760 -7.694 1.00 53.53 C ATOM 311 O THR A 22 -8.102 -8.705 -8.197 1.00 3.31 O ATOM 312 CB THR A 22 -7.410 -11.685 -8.868 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.437 -12.680 -8.959 1.00 3.21 O ATOM 314 CG2 THR A 22 -6.046 -12.343 -9.008 1.00 14.31 C ATOM 0 H THR A 22 -8.250 -12.747 -6.766 1.00 14.00 H new ATOM 0 HA THR A 22 -6.537 -10.559 -7.248 1.00 51.41 H new ATOM 0 HB THR A 22 -7.532 -10.963 -9.675 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.361 -13.152 -9.815 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.991 -12.867 -9.962 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.268 -11.580 -8.968 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.900 -13.054 -8.195 1.00 14.31 H new ATOM 322 N ASN A 23 -9.724 -9.954 -7.267 1.00 53.41 N ATOM 323 CA ASN A 23 -10.738 -8.910 -7.368 1.00 34.21 C ATOM 324 C ASN A 23 -10.201 -7.579 -6.851 1.00 20.55 C ATOM 325 O ASN A 23 -10.070 -7.378 -5.643 1.00 5.23 O ATOM 326 CB ASN A 23 -11.990 -9.308 -6.584 1.00 61.22 C ATOM 327 CG ASN A 23 -13.227 -8.569 -7.055 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.914 -9.010 -7.976 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.516 -7.437 -6.425 1.00 73.14 N ATOM 0 H ASN A 23 -10.054 -10.824 -6.848 1.00 53.41 H new ATOM 0 HA ASN A 23 -10.999 -8.792 -8.420 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.152 -10.381 -6.684 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.831 -9.106 -5.525 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.336 -6.896 -6.699 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -12.918 -7.109 -5.666 1.00 73.14 H new ATOM 336 N SER A 24 -9.894 -6.672 -7.772 1.00 54.05 N ATOM 337 CA SER A 24 -9.369 -5.361 -7.410 1.00 34.31 C ATOM 338 C SER A 24 -9.759 -4.314 -8.449 1.00 44.51 C ATOM 339 O SER A 24 -10.308 -4.640 -9.501 1.00 53.52 O ATOM 340 CB SER A 24 -7.847 -5.418 -7.273 1.00 75.00 C ATOM 341 OG SER A 24 -7.326 -4.170 -6.847 1.00 22.34 O ATOM 0 H SER A 24 -10.000 -6.821 -8.775 1.00 54.05 H new ATOM 0 HA SER A 24 -9.802 -5.075 -6.451 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.572 -6.194 -6.558 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.403 -5.694 -8.229 1.00 75.00 H new ATOM 0 HG SER A 24 -7.887 -3.809 -6.129 1.00 22.34 H new ATOM 347 N LYS A 25 -9.471 -3.053 -8.146 1.00 3.11 N ATOM 348 CA LYS A 25 -9.788 -1.956 -9.052 1.00 42.00 C ATOM 349 C LYS A 25 -8.569 -1.067 -9.279 1.00 25.42 C ATOM 350 O LYS A 25 -8.048 -0.459 -8.345 1.00 61.41 O ATOM 351 CB LYS A 25 -10.942 -1.121 -8.489 1.00 42.44 C ATOM 352 CG LYS A 25 -12.314 -1.681 -8.819 1.00 20.30 C ATOM 353 CD LYS A 25 -12.833 -1.143 -10.142 1.00 61.22 C ATOM 354 CE LYS A 25 -14.330 -1.371 -10.288 1.00 34.25 C ATOM 355 NZ LYS A 25 -14.638 -2.749 -10.761 1.00 70.51 N1+ ATOM 0 H LYS A 25 -9.018 -2.765 -7.279 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.087 -2.383 -10.009 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -10.837 -1.054 -7.406 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.869 -0.106 -8.879 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.263 -2.769 -8.863 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -13.013 -1.426 -8.022 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -12.618 -0.077 -10.212 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -12.308 -1.629 -10.965 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -14.819 -1.199 -9.329 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -14.741 -0.646 -10.990 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -15.668 -2.864 -10.848 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -14.193 -2.905 -11.688 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -14.268 -3.441 -10.078 1.00 70.51 H new ATOM 369 N CYS A 26 -8.120 -0.997 -10.528 1.00 32.25 N ATOM 370 CA CYS A 26 -6.963 -0.183 -10.880 1.00 41.13 C ATOM 371 C CYS A 26 -7.389 1.227 -11.276 1.00 2.13 C ATOM 372 O CYS A 26 -7.805 1.466 -12.410 1.00 2.40 O ATOM 373 CB CYS A 26 -6.185 -0.834 -12.026 1.00 14.14 C ATOM 374 SG CYS A 26 -4.482 -0.214 -12.214 1.00 22.13 S ATOM 0 H CYS A 26 -8.540 -1.494 -11.313 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.318 -0.115 -10.004 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.152 -1.911 -11.863 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.726 -0.669 -12.958 1.00 14.14 H new ATOM 379 N MET A 27 -7.285 2.158 -10.334 1.00 14.44 N ATOM 380 CA MET A 27 -7.660 3.545 -10.584 1.00 2.23 C ATOM 381 C MET A 27 -6.500 4.486 -10.273 1.00 31.21 C ATOM 382 O MET A 27 -5.783 4.298 -9.291 1.00 4.41 O ATOM 383 CB MET A 27 -8.881 3.926 -9.745 1.00 42.02 C ATOM 384 CG MET A 27 -8.612 3.932 -8.250 1.00 64.14 C ATOM 385 SD MET A 27 -10.122 4.059 -7.274 1.00 13.43 S ATOM 386 CE MET A 27 -10.075 2.513 -6.371 1.00 12.31 C ATOM 0 H MET A 27 -6.944 1.977 -9.390 1.00 14.44 H new ATOM 0 HA MET A 27 -7.911 3.642 -11.640 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.226 4.915 -10.048 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.690 3.227 -9.958 1.00 42.02 H new ATOM 0 HG2 MET A 27 -8.083 3.019 -7.976 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.955 4.767 -8.006 1.00 64.14 H new ATOM 0 HE1 MET A 27 -10.947 2.445 -5.721 1.00 12.31 H new ATOM 0 HE2 MET A 27 -10.080 1.680 -7.074 1.00 12.31 H new ATOM 0 HE3 MET A 27 -9.169 2.472 -5.767 1.00 12.31 H new ATOM 396 N ASN A 28 -6.322 5.498 -11.116 1.00 52.54 N ATOM 397 CA ASN A 28 -5.248 6.468 -10.930 1.00 2.02 C ATOM 398 C ASN A 28 -3.883 5.792 -11.019 1.00 30.13 C ATOM 399 O ASN A 28 -2.947 6.164 -10.314 1.00 54.41 O ATOM 400 CB ASN A 28 -5.395 7.168 -9.578 1.00 14.20 C ATOM 401 CG ASN A 28 -4.762 8.546 -9.570 1.00 24.05 C ATOM 402 OD1 ASN A 28 -3.745 8.771 -8.914 1.00 41.04 O ATOM 403 ND2 ASN A 28 -5.363 9.478 -10.301 1.00 74.35 N ATOM 0 H ASN A 28 -6.907 5.668 -11.934 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.319 7.209 -11.726 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -6.453 7.255 -9.330 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.935 6.555 -8.803 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -4.983 10.424 -10.334 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -6.204 9.248 -10.830 1.00 74.35 H new ATOM 410 N GLY A 29 -3.779 4.795 -11.895 1.00 74.33 N ATOM 411 CA GLY A 29 -2.525 4.083 -12.062 1.00 71.42 C ATOM 412 C GLY A 29 -2.068 3.407 -10.785 1.00 42.04 C ATOM 413 O GLY A 29 -0.874 3.183 -10.584 1.00 24.02 O ATOM 0 H GLY A 29 -4.540 4.469 -12.491 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.638 3.334 -12.846 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.756 4.780 -12.396 1.00 71.42 H new ATOM 417 N LYS A 30 -3.019 3.081 -9.916 1.00 63.53 N ATOM 418 CA LYS A 30 -2.710 2.426 -8.651 1.00 43.44 C ATOM 419 C LYS A 30 -3.539 1.157 -8.478 1.00 71.13 C ATOM 420 O LYS A 30 -4.672 1.075 -8.951 1.00 11.40 O ATOM 421 CB LYS A 30 -2.968 3.381 -7.482 1.00 33.24 C ATOM 422 CG LYS A 30 -2.397 4.772 -7.697 1.00 74.01 C ATOM 423 CD LYS A 30 -1.971 5.407 -6.383 1.00 25.24 C ATOM 424 CE LYS A 30 -1.629 6.878 -6.562 1.00 11.40 C ATOM 425 NZ LYS A 30 -0.253 7.066 -7.101 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.012 3.260 -10.065 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.655 2.151 -8.661 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.043 3.460 -7.318 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.538 2.957 -6.575 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.541 4.715 -8.370 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.143 5.402 -8.182 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -2.772 5.305 -5.651 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -1.106 4.877 -5.985 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -2.350 7.339 -7.237 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -1.717 7.391 -5.604 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 -0.058 8.082 -7.209 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 0.437 6.649 -6.444 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -0.176 6.599 -8.027 1.00 10.43 H new ATOM 439 N CYS A 31 -2.967 0.171 -7.795 1.00 43.43 N ATOM 440 CA CYS A 31 -3.653 -1.093 -7.559 1.00 4.11 C ATOM 441 C CYS A 31 -4.130 -1.190 -6.113 1.00 40.43 C ATOM 442 O CYS A 31 -3.325 -1.228 -5.182 1.00 21.25 O ATOM 443 CB CYS A 31 -2.728 -2.268 -7.882 1.00 55.25 C ATOM 444 SG CYS A 31 -3.417 -3.898 -7.451 1.00 65.24 S ATOM 0 H CYS A 31 -2.030 0.223 -7.395 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.523 -1.134 -8.214 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.498 -2.253 -8.947 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.786 -2.132 -7.351 1.00 55.25 H new ATOM 449 N LYS A 32 -5.446 -1.231 -5.931 1.00 74.21 N ATOM 450 CA LYS A 32 -6.033 -1.326 -4.600 1.00 53.14 C ATOM 451 C LYS A 32 -6.856 -2.603 -4.457 1.00 52.43 C ATOM 452 O LYS A 32 -8.018 -2.653 -4.861 1.00 3.45 O ATOM 453 CB LYS A 32 -6.913 -0.105 -4.320 1.00 62.41 C ATOM 454 CG LYS A 32 -7.755 -0.237 -3.063 1.00 24.11 C ATOM 455 CD LYS A 32 -6.888 -0.443 -1.832 1.00 63.34 C ATOM 456 CE LYS A 32 -6.070 0.799 -1.512 1.00 71.20 C ATOM 457 NZ LYS A 32 -4.752 0.788 -2.208 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.127 -1.200 -6.690 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.221 -1.356 -3.874 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.279 0.777 -4.231 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.572 0.061 -5.173 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -8.363 0.658 -2.935 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -8.442 -1.076 -3.170 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -7.519 -0.694 -0.979 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -6.219 -1.289 -1.994 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -6.629 1.688 -1.805 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -5.912 0.863 -0.435 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -4.034 1.229 -1.599 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -4.476 -0.193 -2.414 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -4.825 1.321 -3.098 1.00 24.04 H new ATOM 471 N CYS A 33 -6.247 -3.633 -3.879 1.00 32.12 N ATOM 472 CA CYS A 33 -6.922 -4.909 -3.682 1.00 63.03 C ATOM 473 C CYS A 33 -8.123 -4.751 -2.752 1.00 61.42 C ATOM 474 O CYS A 33 -8.166 -3.838 -1.927 1.00 15.41 O ATOM 475 CB CYS A 33 -5.951 -5.940 -3.106 1.00 75.43 C ATOM 476 SG CYS A 33 -4.887 -6.736 -4.352 1.00 63.24 S ATOM 0 H CYS A 33 -5.286 -3.608 -3.539 1.00 32.12 H new ATOM 0 HA CYS A 33 -7.278 -5.257 -4.652 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -5.320 -5.453 -2.362 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.521 -6.710 -2.586 1.00 75.43 H new ATOM 481 N TYR A 34 -9.094 -5.646 -2.893 1.00 11.34 N ATOM 482 CA TYR A 34 -10.296 -5.605 -2.069 1.00 13.21 C ATOM 483 C TYR A 34 -10.192 -6.586 -0.904 1.00 65.13 C ATOM 484 O TYR A 34 -10.676 -6.317 0.194 1.00 3.32 O ATOM 485 CB TYR A 34 -11.530 -5.928 -2.913 1.00 53.31 C ATOM 486 CG TYR A 34 -12.065 -4.741 -3.682 1.00 31.41 C ATOM 487 CD1 TYR A 34 -11.247 -4.022 -4.544 1.00 74.15 C ATOM 488 CD2 TYR A 34 -13.388 -4.339 -3.546 1.00 73.21 C ATOM 489 CE1 TYR A 34 -11.731 -2.936 -5.249 1.00 23.02 C ATOM 490 CE2 TYR A 34 -13.881 -3.256 -4.247 1.00 71.21 C ATOM 491 CZ TYR A 34 -13.048 -2.557 -5.098 1.00 70.55 C ATOM 492 OH TYR A 34 -13.535 -1.476 -5.796 1.00 44.45 O ATOM 0 H TYR A 34 -9.072 -6.409 -3.570 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.394 -4.597 -1.665 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.281 -6.723 -3.616 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.315 -6.312 -2.262 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -10.215 -4.316 -4.666 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -14.042 -4.883 -2.881 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -11.081 -2.387 -5.915 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -14.912 -2.957 -4.130 1.00 71.21 H new ATOM 0 HH TYR A 34 -14.481 -1.344 -5.577 1.00 44.45 H new ATOM 502 N GLY A 35 -9.554 -7.725 -1.155 1.00 60.11 N ATOM 503 CA GLY A 35 -9.396 -8.730 -0.120 1.00 31.44 C ATOM 504 C GLY A 35 -10.645 -9.569 0.070 1.00 22.31 C ATOM 505 O GLY A 35 -11.753 -9.123 -0.230 1.00 24.14 O ATOM 0 H GLY A 35 -9.144 -7.970 -2.056 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.560 -9.381 -0.375 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.144 -8.241 0.821 1.00 31.44 H new ATOM 509 N CYS A 36 -10.466 -10.788 0.567 1.00 75.53 N ATOM 510 CA CYS A 36 -11.585 -11.694 0.793 1.00 65.11 C ATOM 511 C CYS A 36 -12.424 -11.235 1.984 1.00 41.33 C ATOM 512 O CYS A 36 -11.947 -11.206 3.118 1.00 10.24 O ATOM 513 CB CYS A 36 -11.078 -13.117 1.033 1.00 42.43 C ATOM 514 SG CYS A 36 -9.991 -13.750 -0.285 1.00 34.34 S ATOM 0 H CYS A 36 -9.556 -11.171 0.821 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.212 -11.685 -0.098 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.538 -13.144 1.979 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -11.934 -13.784 1.135 1.00 42.43 H new ATOM 519 N VAL A 37 -13.676 -10.877 1.715 1.00 53.23 N ATOM 520 CA VAL A 37 -14.581 -10.421 2.763 1.00 44.41 C ATOM 521 C VAL A 37 -15.768 -11.366 2.914 1.00 14.31 C ATOM 522 O VAL A 37 -16.529 -11.275 3.877 1.00 1.24 O ATOM 523 CB VAL A 37 -15.105 -9.001 2.474 1.00 11.13 C ATOM 524 CG1 VAL A 37 -13.950 -8.013 2.393 1.00 21.55 C ATOM 525 CG2 VAL A 37 -15.921 -8.985 1.191 1.00 35.32 C ATOM 0 H VAL A 37 -14.086 -10.894 0.781 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.009 -10.408 3.691 1.00 44.41 H new ATOM 0 HB VAL A 37 -15.755 -8.698 3.295 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -14.338 -7.015 2.188 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -13.411 -8.005 3.340 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.273 -8.310 1.592 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -16.283 -7.974 1.003 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -15.296 -9.308 0.358 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.770 -9.662 1.291 1.00 35.32 H new