USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=11 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 Set 1.1: A 27 MET CE :methyl -158:sc= -0.05 (180deg=0) USER MOD Set 1.2: A 28 ASN : amide:sc= -0.0765 K(o=-0.13,f=-0.89) USER MOD Single : A 4 LYS NZ :NH3+ 147:sc= -0.361 (180deg=-1.58!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00298 USER MOD Single : A 10 GLN : amide:sc= -0.305 X(o=-0.31,f=-0.35) 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= -0.437 X(o=-0.44,f=-0.36) USER MOD Single : A 19 THR OG1 : rot 8:sc= 0.756 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0464 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 24 SER OG : rot 36:sc= 0.31 USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= -0.0129 (180deg=-0.171) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= -0.0831 (180deg=-0.372) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.71 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.816 0.724 -3.302 1.00 62.10 N ATOM 9 CA ASP A 2 -0.021 0.207 -4.378 1.00 71.35 C ATOM 10 C ASP A 2 0.818 -0.109 -5.613 1.00 35.32 C ATOM 11 O ASP A 2 1.768 0.607 -5.930 1.00 65.54 O ATOM 12 CB ASP A 2 -1.113 1.216 -4.734 1.00 63.04 C ATOM 13 CG ASP A 2 -2.288 1.158 -3.777 1.00 61.13 C ATOM 14 OD1 ASP A 2 -3.282 1.876 -4.013 1.00 34.22 O ATOM 15 OD2 ASP A 2 -2.213 0.395 -2.790 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.488 -0.715 -4.031 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -0.691 2.221 -4.727 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.464 1.025 -5.748 1.00 63.04 H new ATOM 20 N ILE A 3 0.461 -1.187 -6.304 1.00 65.02 N ATOM 21 CA ILE A 3 1.180 -1.597 -7.503 1.00 62.21 C ATOM 22 C ILE A 3 0.718 -0.803 -8.721 1.00 1.00 C ATOM 23 O ILE A 3 -0.478 -0.703 -8.992 1.00 25.10 O ATOM 24 CB ILE A 3 0.996 -3.100 -7.784 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.484 -3.927 -6.593 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.739 -3.498 -9.051 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.428 -4.135 -5.530 1.00 33.10 C ATOM 0 H ILE A 3 -0.322 -1.791 -6.054 1.00 65.02 H new ATOM 0 HA ILE A 3 2.236 -1.396 -7.321 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.066 -3.299 -7.931 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.825 -4.899 -6.951 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.346 -3.432 -6.146 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.599 -4.563 -9.236 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.349 -2.929 -9.895 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.802 -3.287 -8.931 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.843 -4.729 -4.716 1.00 33.10 H new ATOM 0 HD12 ILE A 3 0.104 -3.168 -5.145 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.425 -4.658 -5.962 1.00 33.10 H new ATOM 39 N LYS A 4 1.674 -0.242 -9.452 1.00 42.23 N ATOM 40 CA LYS A 4 1.367 0.541 -10.643 1.00 60.33 C ATOM 41 C LYS A 4 0.866 -0.357 -11.770 1.00 34.13 C ATOM 42 O LYS A 4 1.351 -1.475 -11.950 1.00 0.02 O ATOM 43 CB LYS A 4 2.604 1.314 -11.105 1.00 0.52 C ATOM 44 CG LYS A 4 2.391 2.092 -12.392 1.00 53.23 C ATOM 45 CD LYS A 4 3.387 3.233 -12.525 1.00 21.10 C ATOM 46 CE LYS A 4 2.908 4.478 -11.795 1.00 14.23 C ATOM 47 NZ LYS A 4 3.348 4.491 -10.372 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.669 -0.315 -9.241 1.00 42.23 H new ATOM 0 HA LYS A 4 0.579 1.249 -10.388 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.904 2.006 -10.318 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.428 0.614 -11.246 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.490 1.420 -13.245 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.376 2.489 -12.415 1.00 53.23 H new ATOM 0 HD2 LYS A 4 4.352 2.924 -12.124 1.00 21.10 H new ATOM 0 HD3 LYS A 4 3.539 3.464 -13.579 1.00 21.10 H new ATOM 0 HE2 LYS A 4 3.289 5.365 -12.301 1.00 14.23 H new ATOM 0 HE3 LYS A 4 1.820 4.529 -11.839 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 3.522 5.471 -10.071 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 2.606 4.072 -9.775 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 4.224 3.939 -10.274 1.00 54.30 H new ATOM 61 N CYS A 5 -0.106 0.139 -12.528 1.00 10.41 N ATOM 62 CA CYS A 5 -0.672 -0.617 -13.639 1.00 21.11 C ATOM 63 C CYS A 5 -1.543 0.276 -14.518 1.00 1.33 C ATOM 64 O CYS A 5 -1.735 1.456 -14.224 1.00 73.11 O ATOM 65 CB CYS A 5 -1.495 -1.795 -13.113 1.00 60.55 C ATOM 66 SG CYS A 5 -2.789 -1.325 -11.920 1.00 4.21 S ATOM 0 H CYS A 5 -0.519 1.062 -12.393 1.00 10.41 H new ATOM 0 HA CYS A 5 0.151 -0.998 -14.244 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.961 -2.304 -13.957 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.823 -2.511 -12.640 1.00 60.55 H new ATOM 71 N SER A 6 -2.070 -0.297 -15.596 1.00 42.24 N ATOM 72 CA SER A 6 -2.917 0.447 -16.519 1.00 61.44 C ATOM 73 C SER A 6 -4.316 -0.160 -16.582 1.00 32.03 C ATOM 74 O SER A 6 -5.318 0.548 -16.497 1.00 63.32 O ATOM 75 CB SER A 6 -2.293 0.466 -17.915 1.00 50.22 C ATOM 76 OG SER A 6 -2.818 1.528 -18.694 1.00 20.54 O ATOM 0 H SER A 6 -1.925 -1.274 -15.851 1.00 42.24 H new ATOM 0 HA SER A 6 -3.000 1.470 -16.153 1.00 61.44 H new ATOM 0 HB2 SER A 6 -1.211 0.572 -17.832 1.00 50.22 H new ATOM 0 HB3 SER A 6 -2.483 -0.484 -18.415 1.00 50.22 H new ATOM 0 HG SER A 6 -2.402 1.520 -19.581 1.00 20.54 H new ATOM 82 N GLY A 7 -4.374 -1.480 -16.733 1.00 64.14 N ATOM 83 CA GLY A 7 -5.653 -2.163 -16.806 1.00 33.31 C ATOM 84 C GLY A 7 -5.979 -2.920 -15.534 1.00 44.41 C ATOM 85 O GLY A 7 -5.297 -2.769 -14.520 1.00 64.33 O ATOM 0 H GLY A 7 -3.559 -2.088 -16.806 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.440 -1.435 -17.004 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.643 -2.857 -17.646 1.00 33.31 H new ATOM 89 N THR A 8 -7.027 -3.736 -15.585 1.00 13.31 N ATOM 90 CA THR A 8 -7.444 -4.517 -14.428 1.00 70.34 C ATOM 91 C THR A 8 -6.572 -5.756 -14.256 1.00 24.33 C ATOM 92 O THR A 8 -6.017 -5.991 -13.183 1.00 53.31 O ATOM 93 CB THR A 8 -8.918 -4.953 -14.545 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.655 -3.986 -15.302 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.545 -5.115 -13.170 1.00 22.01 C ATOM 0 H THR A 8 -7.603 -3.873 -16.416 1.00 13.31 H new ATOM 0 HA THR A 8 -7.331 -3.873 -13.556 1.00 70.34 H new ATOM 0 HB THR A 8 -8.951 -5.915 -15.056 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.590 -4.270 -15.374 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.585 -5.423 -13.278 1.00 22.01 H new ATOM 0 HG22 THR A 8 -8.999 -5.873 -12.608 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.502 -4.166 -12.636 1.00 22.01 H new ATOM 103 N ARG A 9 -6.456 -6.545 -15.319 1.00 63.03 N ATOM 104 CA ARG A 9 -5.651 -7.759 -15.285 1.00 35.22 C ATOM 105 C ARG A 9 -4.246 -7.466 -14.769 1.00 62.21 C ATOM 106 O ARG A 9 -3.712 -8.205 -13.941 1.00 12.24 O ATOM 107 CB ARG A 9 -5.574 -8.384 -16.680 1.00 50.11 C ATOM 108 CG ARG A 9 -4.671 -9.605 -16.750 1.00 54.31 C ATOM 109 CD ARG A 9 -4.449 -10.051 -18.187 1.00 31.23 C ATOM 110 NE ARG A 9 -3.233 -10.846 -18.331 1.00 53.25 N ATOM 111 CZ ARG A 9 -2.964 -11.591 -19.397 1.00 74.41 C ATOM 112 NH1 ARG A 9 -3.821 -11.642 -20.408 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -1.835 -12.287 -19.455 1.00 42.11 N ATOM 0 H ARG A 9 -6.910 -6.365 -16.215 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.129 -8.463 -14.604 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -6.578 -8.666 -16.999 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -5.214 -7.635 -17.385 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -3.711 -9.376 -16.286 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -5.115 -10.421 -16.179 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -5.306 -10.635 -18.522 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -4.388 -9.175 -18.833 1.00 31.23 H new ATOM 0 HE ARG A 9 -2.553 -10.828 -17.571 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -4.689 -11.108 -20.368 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -3.612 -12.215 -21.225 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -1.173 -12.250 -18.680 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -1.630 -12.859 -20.274 1.00 42.11 H new ATOM 127 N GLN A 10 -3.653 -6.384 -15.263 1.00 2.21 N ATOM 128 CA GLN A 10 -2.310 -5.994 -14.852 1.00 65.23 C ATOM 129 C GLN A 10 -2.199 -5.942 -13.331 1.00 0.55 C ATOM 130 O GLN A 10 -1.133 -6.188 -12.767 1.00 51.15 O ATOM 131 CB GLN A 10 -1.945 -4.635 -15.449 1.00 4.11 C ATOM 132 CG GLN A 10 -1.355 -4.723 -16.847 1.00 74.01 C ATOM 133 CD GLN A 10 -2.266 -5.442 -17.821 1.00 42.22 C ATOM 134 OE1 GLN A 10 -2.215 -6.665 -17.951 1.00 13.10 O ATOM 135 NE2 GLN A 10 -3.110 -4.684 -18.513 1.00 2.11 N ATOM 0 H GLN A 10 -4.082 -5.762 -15.948 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.612 -6.744 -15.223 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.837 -4.009 -15.479 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.230 -4.139 -14.792 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -1.156 -3.717 -17.217 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -0.397 -5.241 -16.801 1.00 74.01 H new ATOM 0 HE21 GLN A 10 -3.119 -3.674 -18.374 1.00 2.11 H new ATOM 0 HE22 GLN A 10 -3.749 -5.113 -19.183 1.00 2.11 H new ATOM 144 N CYS A 11 -3.308 -5.618 -12.673 1.00 12.13 N ATOM 145 CA CYS A 11 -3.337 -5.531 -11.219 1.00 65.14 C ATOM 146 C CYS A 11 -3.539 -6.910 -10.596 1.00 41.34 C ATOM 147 O CYS A 11 -2.945 -7.229 -9.565 1.00 2.11 O ATOM 148 CB CYS A 11 -4.451 -4.586 -10.765 1.00 10.03 C ATOM 149 SG CYS A 11 -4.700 -4.542 -8.961 1.00 1.12 S ATOM 0 H CYS A 11 -4.199 -5.411 -13.125 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.377 -5.137 -10.884 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.223 -3.579 -11.114 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.384 -4.886 -11.243 1.00 10.03 H new ATOM 154 N TRP A 12 -4.379 -7.721 -11.228 1.00 72.32 N ATOM 155 CA TRP A 12 -4.659 -9.065 -10.736 1.00 3.31 C ATOM 156 C TRP A 12 -3.369 -9.856 -10.548 1.00 33.15 C ATOM 157 O TRP A 12 -3.221 -10.598 -9.578 1.00 61.15 O ATOM 158 CB TRP A 12 -5.587 -9.802 -11.704 1.00 71.44 C ATOM 159 CG TRP A 12 -6.923 -9.143 -11.863 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.385 -8.051 -11.185 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.971 -9.534 -12.757 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.656 -7.740 -11.603 1.00 4.11 N ATOM 163 CE2 TRP A 12 -9.038 -8.635 -12.568 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.111 -10.555 -13.701 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.227 -8.729 -13.286 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.291 -10.647 -14.413 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.337 -9.738 -14.203 1.00 44.03 C ATOM 0 H TRP A 12 -4.878 -7.472 -12.082 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.152 -8.975 -9.768 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.104 -9.869 -12.679 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.733 -10.823 -11.350 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.832 -7.511 -10.431 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.223 -6.968 -11.252 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.310 -11.260 -13.871 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.034 -8.030 -13.125 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.410 -11.433 -15.144 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.247 -9.836 -14.776 1.00 44.03 H new ATOM 178 N GLY A 13 -2.438 -9.693 -11.483 1.00 71.22 N ATOM 179 CA GLY A 13 -1.173 -10.398 -11.401 1.00 42.02 C ATOM 180 C GLY A 13 -0.509 -10.243 -10.046 1.00 40.21 C ATOM 181 O GLY A 13 -0.383 -11.198 -9.279 1.00 54.21 O ATOM 0 H GLY A 13 -2.538 -9.085 -12.296 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.337 -11.457 -11.603 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.502 -10.026 -12.175 1.00 42.02 H new ATOM 185 N PRO A 14 -0.070 -9.014 -9.735 1.00 4.43 N ATOM 186 CA PRO A 14 0.592 -8.709 -8.463 1.00 22.31 C ATOM 187 C PRO A 14 -0.367 -8.772 -7.280 1.00 31.34 C ATOM 188 O PRO A 14 0.044 -9.022 -6.147 1.00 32.04 O ATOM 189 CB PRO A 14 1.102 -7.279 -8.664 1.00 13.02 C ATOM 190 CG PRO A 14 0.195 -6.694 -9.691 1.00 33.44 C ATOM 191 CD PRO A 14 -0.186 -7.828 -10.600 1.00 22.03 C ATOM 0 HA PRO A 14 1.377 -9.428 -8.229 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.065 -6.711 -7.734 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.139 -7.272 -9.001 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.687 -6.253 -9.227 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.694 -5.900 -10.246 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.198 -7.710 -10.986 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.479 -7.893 -11.462 1.00 22.03 H new ATOM 199 N CYS A 15 -1.648 -8.544 -7.550 1.00 62.23 N ATOM 200 CA CYS A 15 -2.667 -8.575 -6.508 1.00 3.44 C ATOM 201 C CYS A 15 -2.804 -9.977 -5.922 1.00 30.12 C ATOM 202 O CYS A 15 -3.059 -10.142 -4.729 1.00 73.25 O ATOM 203 CB CYS A 15 -4.013 -8.110 -7.068 1.00 74.34 C ATOM 204 SG CYS A 15 -5.349 -8.043 -5.831 1.00 62.22 S ATOM 0 H CYS A 15 -2.005 -8.336 -8.482 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.358 -7.897 -5.712 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.889 -7.120 -7.508 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.311 -8.781 -7.873 1.00 74.34 H new ATOM 209 N LYS A 16 -2.635 -10.985 -6.771 1.00 64.42 N ATOM 210 CA LYS A 16 -2.737 -12.375 -6.339 1.00 3.12 C ATOM 211 C LYS A 16 -1.627 -12.721 -5.354 1.00 25.42 C ATOM 212 O LYS A 16 -1.858 -13.407 -4.358 1.00 50.24 O ATOM 213 CB LYS A 16 -2.672 -13.311 -7.549 1.00 71.40 C ATOM 214 CG LYS A 16 -3.605 -14.506 -7.442 1.00 31.03 C ATOM 215 CD LYS A 16 -3.055 -15.559 -6.494 1.00 10.24 C ATOM 216 CE LYS A 16 -1.784 -16.192 -7.040 1.00 12.14 C ATOM 217 NZ LYS A 16 -1.532 -17.532 -6.443 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.427 -10.866 -7.762 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.696 -12.505 -5.837 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -2.919 -12.747 -8.448 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.649 -13.668 -7.667 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.583 -14.175 -7.092 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.751 -14.944 -8.429 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -2.849 -15.105 -5.525 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -3.807 -16.332 -6.331 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -1.861 -16.286 -8.123 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -0.936 -15.538 -6.836 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -0.657 -17.930 -6.840 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -1.433 -17.440 -5.412 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.329 -18.164 -6.659 1.00 44.01 H new ATOM 231 N LYS A 17 -0.419 -12.244 -5.637 1.00 20.43 N ATOM 232 CA LYS A 17 0.728 -12.500 -4.775 1.00 52.42 C ATOM 233 C LYS A 17 0.447 -12.046 -3.346 1.00 3.52 C ATOM 234 O LYS A 17 0.621 -12.811 -2.397 1.00 41.22 O ATOM 235 CB LYS A 17 1.968 -11.784 -5.314 1.00 61.20 C ATOM 236 CG LYS A 17 3.276 -12.380 -4.822 1.00 31.15 C ATOM 237 CD LYS A 17 3.573 -13.709 -5.497 1.00 5.45 C ATOM 238 CE LYS A 17 4.996 -14.168 -5.222 1.00 32.53 C ATOM 239 NZ LYS A 17 5.123 -14.807 -3.883 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.210 -11.677 -6.459 1.00 20.43 H new ATOM 0 HA LYS A 17 0.911 -13.574 -4.767 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.951 -11.816 -6.403 1.00 61.20 H new ATOM 0 HB3 LYS A 17 1.925 -10.734 -5.025 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.091 -11.682 -5.016 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.229 -12.522 -3.742 1.00 31.15 H new ATOM 0 HD2 LYS A 17 2.871 -14.464 -5.142 1.00 5.45 H new ATOM 0 HD3 LYS A 17 3.422 -13.614 -6.572 1.00 5.45 H new ATOM 0 HE2 LYS A 17 5.305 -14.874 -5.992 1.00 32.53 H new ATOM 0 HE3 LYS A 17 5.671 -13.314 -5.283 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 6.108 -15.106 -3.733 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 4.852 -14.125 -3.146 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 4.498 -15.637 -3.834 1.00 63.43 H new ATOM 253 N GLN A 18 0.009 -10.800 -3.201 1.00 3.42 N ATOM 254 CA GLN A 18 -0.297 -10.246 -1.887 1.00 74.11 C ATOM 255 C GLN A 18 -1.586 -10.842 -1.332 1.00 31.40 C ATOM 256 O GLN A 18 -1.653 -11.229 -0.165 1.00 41.21 O ATOM 257 CB GLN A 18 -0.419 -8.723 -1.968 1.00 50.14 C ATOM 258 CG GLN A 18 0.900 -7.995 -1.759 1.00 1.24 C ATOM 259 CD GLN A 18 1.524 -8.294 -0.411 1.00 33.51 C ATOM 260 OE1 GLN A 18 2.689 -8.682 -0.325 1.00 40.45 O ATOM 261 NE2 GLN A 18 0.750 -8.115 0.653 1.00 65.50 N ATOM 0 H GLN A 18 -0.142 -10.155 -3.977 1.00 3.42 H new ATOM 0 HA GLN A 18 0.520 -10.503 -1.213 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.824 -8.451 -2.942 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -1.134 -8.384 -1.219 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.596 -8.279 -2.548 1.00 1.24 H new ATOM 0 HG3 GLN A 18 0.736 -6.921 -1.849 1.00 1.24 H new ATOM 0 HE21 GLN A 18 -0.210 -7.792 0.536 1.00 65.50 H new ATOM 0 HE22 GLN A 18 1.116 -8.301 1.587 1.00 65.50 H new ATOM 270 N THR A 19 -2.612 -10.912 -2.176 1.00 31.11 N ATOM 271 CA THR A 19 -3.899 -11.459 -1.769 1.00 55.23 C ATOM 272 C THR A 19 -4.479 -12.365 -2.851 1.00 11.43 C ATOM 273 O THR A 19 -4.725 -11.929 -3.976 1.00 51.24 O ATOM 274 CB THR A 19 -4.912 -10.341 -1.458 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.324 -9.701 -2.671 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.308 -9.310 -0.516 1.00 74.11 C ATOM 0 H THR A 19 -2.575 -10.596 -3.145 1.00 31.11 H new ATOM 0 HA THR A 19 -3.722 -12.042 -0.865 1.00 55.23 H new ATOM 0 HB THR A 19 -5.778 -10.791 -0.973 1.00 50.44 H new ATOM 0 HG1 THR A 19 -4.972 -10.198 -3.439 1.00 72.12 H new ATOM 0 HG21 THR A 19 -5.042 -8.531 -0.311 1.00 74.11 H new ATOM 0 HG22 THR A 19 -4.022 -9.794 0.418 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.427 -8.866 -0.979 1.00 74.11 H new ATOM 284 N THR A 20 -4.694 -13.630 -2.503 1.00 61.13 N ATOM 285 CA THR A 20 -5.243 -14.598 -3.444 1.00 1.13 C ATOM 286 C THR A 20 -6.404 -14.002 -4.230 1.00 5.33 C ATOM 287 O THR A 20 -6.590 -14.306 -5.410 1.00 5.34 O ATOM 288 CB THR A 20 -5.726 -15.871 -2.722 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.572 -15.520 -1.622 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.546 -16.689 -2.221 1.00 3.31 C ATOM 0 H THR A 20 -4.496 -14.008 -1.576 1.00 61.13 H new ATOM 0 HA THR A 20 -4.440 -14.862 -4.132 1.00 1.13 H new ATOM 0 HB THR A 20 -6.290 -16.474 -3.434 1.00 61.25 H new ATOM 0 HG1 THR A 20 -6.876 -16.335 -1.170 1.00 10.11 H new ATOM 0 HG21 THR A 20 -4.911 -17.583 -1.715 1.00 3.31 H new ATOM 0 HG22 THR A 20 -3.921 -16.980 -3.065 1.00 3.31 H new ATOM 0 HG23 THR A 20 -3.959 -16.091 -1.524 1.00 3.31 H new ATOM 298 N CYS A 21 -7.184 -13.151 -3.573 1.00 64.14 N ATOM 299 CA CYS A 21 -8.328 -12.511 -4.211 1.00 5.11 C ATOM 300 C CYS A 21 -7.872 -11.478 -5.237 1.00 40.40 C ATOM 301 O CYS A 21 -7.524 -10.349 -4.887 1.00 21.12 O ATOM 302 CB CYS A 21 -9.217 -11.844 -3.160 1.00 1.52 C ATOM 303 SG CYS A 21 -10.347 -12.989 -2.305 1.00 50.33 S ATOM 0 H CYS A 21 -7.045 -12.888 -2.597 1.00 64.14 H new ATOM 0 HA CYS A 21 -8.902 -13.281 -4.727 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.583 -11.357 -2.420 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.805 -11.062 -3.641 1.00 1.52 H new ATOM 308 N THR A 22 -7.875 -11.871 -6.507 1.00 14.00 N ATOM 309 CA THR A 22 -7.461 -10.982 -7.584 1.00 51.41 C ATOM 310 C THR A 22 -8.434 -9.820 -7.742 1.00 53.53 C ATOM 311 O THR A 22 -8.074 -8.761 -8.252 1.00 3.31 O ATOM 312 CB THR A 22 -7.353 -11.733 -8.924 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.351 -12.758 -8.992 1.00 3.21 O ATOM 314 CG2 THR A 22 -5.972 -12.352 -9.089 1.00 14.31 C ATOM 0 H THR A 22 -8.160 -12.801 -6.814 1.00 14.00 H new ATOM 0 HA THR A 22 -6.478 -10.595 -7.314 1.00 51.41 H new ATOM 0 HB THR A 22 -7.511 -11.017 -9.730 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.277 -13.230 -9.848 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.920 -12.877 -10.043 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.216 -11.567 -9.065 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.789 -13.056 -8.277 1.00 14.31 H new ATOM 322 N ASN A 23 -9.672 -10.028 -7.303 1.00 53.41 N ATOM 323 CA ASN A 23 -10.699 -8.996 -7.397 1.00 34.21 C ATOM 324 C ASN A 23 -10.174 -7.658 -6.883 1.00 20.55 C ATOM 325 O ASN A 23 -10.038 -7.455 -5.677 1.00 5.23 O ATOM 326 CB ASN A 23 -11.940 -9.409 -6.602 1.00 61.22 C ATOM 327 CG ASN A 23 -13.212 -8.803 -7.162 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.610 -9.099 -8.290 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.857 -7.950 -6.375 1.00 73.14 N ATOM 0 H ASN A 23 -9.988 -10.900 -6.879 1.00 53.41 H new ATOM 0 HA ASN A 23 -10.969 -8.881 -8.447 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.026 -10.496 -6.606 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.821 -9.102 -5.563 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.719 -7.510 -6.698 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.490 -7.734 -5.448 1.00 73.14 H new ATOM 336 N SER A 24 -9.883 -6.749 -7.809 1.00 54.05 N ATOM 337 CA SER A 24 -9.371 -5.432 -7.450 1.00 34.31 C ATOM 338 C SER A 24 -9.782 -4.389 -8.486 1.00 44.51 C ATOM 339 O SER A 24 -10.397 -4.714 -9.501 1.00 53.52 O ATOM 340 CB SER A 24 -7.846 -5.470 -7.326 1.00 75.00 C ATOM 341 OG SER A 24 -7.344 -4.242 -6.829 1.00 22.34 O ATOM 0 H SER A 24 -9.993 -6.901 -8.812 1.00 54.05 H new ATOM 0 HA SER A 24 -9.800 -5.153 -6.488 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.552 -6.282 -6.661 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.404 -5.680 -8.300 1.00 75.00 H new ATOM 0 HG SER A 24 -7.972 -3.874 -6.173 1.00 22.34 H new ATOM 347 N LYS A 25 -9.439 -3.133 -8.219 1.00 3.11 N ATOM 348 CA LYS A 25 -9.771 -2.040 -9.127 1.00 42.00 C ATOM 349 C LYS A 25 -8.580 -1.103 -9.307 1.00 25.42 C ATOM 350 O LYS A 25 -8.114 -0.483 -8.350 1.00 61.41 O ATOM 351 CB LYS A 25 -10.974 -1.257 -8.597 1.00 42.44 C ATOM 352 CG LYS A 25 -12.306 -1.759 -9.125 1.00 20.30 C ATOM 353 CD LYS A 25 -13.430 -0.782 -8.823 1.00 61.22 C ATOM 354 CE LYS A 25 -14.576 -0.927 -9.813 1.00 34.25 C ATOM 355 NZ LYS A 25 -14.218 -0.396 -11.157 1.00 70.51 N1+ ATOM 0 H LYS A 25 -8.932 -2.847 -7.382 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.024 -2.469 -10.096 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -10.981 -1.310 -7.508 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.859 -0.206 -8.864 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.237 -1.913 -10.202 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -12.534 -2.727 -8.678 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -13.798 -0.951 -7.811 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -13.046 0.238 -8.856 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -14.851 -1.978 -9.899 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -15.451 -0.399 -9.435 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -15.084 -0.244 -11.712 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -13.712 0.507 -11.050 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -13.607 -1.079 -11.649 1.00 70.51 H new ATOM 369 N CYS A 26 -8.093 -1.003 -10.540 1.00 32.25 N ATOM 370 CA CYS A 26 -6.958 -0.142 -10.846 1.00 41.13 C ATOM 371 C CYS A 26 -7.420 1.284 -11.134 1.00 2.13 C ATOM 372 O CYS A 26 -7.921 1.578 -12.219 1.00 2.40 O ATOM 373 CB CYS A 26 -6.184 -0.690 -12.045 1.00 14.14 C ATOM 374 SG CYS A 26 -4.427 -0.209 -12.080 1.00 22.13 S ATOM 0 H CYS A 26 -8.467 -1.508 -11.343 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.302 -0.125 -9.976 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.252 -1.778 -12.041 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.662 -0.344 -12.961 1.00 14.14 H new ATOM 379 N MET A 27 -7.247 2.165 -10.154 1.00 14.44 N ATOM 380 CA MET A 27 -7.646 3.560 -10.302 1.00 2.23 C ATOM 381 C MET A 27 -6.492 4.495 -9.951 1.00 31.21 C ATOM 382 O MET A 27 -5.751 4.250 -9.000 1.00 4.41 O ATOM 383 CB MET A 27 -8.853 3.865 -9.415 1.00 42.02 C ATOM 384 CG MET A 27 -8.672 3.430 -7.970 1.00 64.14 C ATOM 385 SD MET A 27 -10.017 3.983 -6.904 1.00 13.43 S ATOM 386 CE MET A 27 -9.167 5.188 -5.886 1.00 12.31 C ATOM 0 H MET A 27 -6.834 1.938 -9.250 1.00 14.44 H new ATOM 0 HA MET A 27 -7.920 3.725 -11.344 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.051 4.937 -9.441 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.731 3.369 -9.828 1.00 42.02 H new ATOM 0 HG2 MET A 27 -8.604 2.343 -7.928 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.729 3.824 -7.592 1.00 64.14 H new ATOM 0 HE1 MET A 27 -9.717 5.331 -4.956 1.00 12.31 H new ATOM 0 HE2 MET A 27 -8.162 4.831 -5.662 1.00 12.31 H new ATOM 0 HE3 MET A 27 -9.104 6.136 -6.420 1.00 12.31 H new ATOM 396 N ASN A 28 -6.348 5.566 -10.724 1.00 52.54 N ATOM 397 CA ASN A 28 -5.284 6.537 -10.494 1.00 2.02 C ATOM 398 C ASN A 28 -3.913 5.896 -10.685 1.00 30.13 C ATOM 399 O ASN A 28 -2.958 6.224 -9.981 1.00 54.41 O ATOM 400 CB ASN A 28 -5.393 7.121 -9.085 1.00 14.20 C ATOM 401 CG ASN A 28 -6.806 7.560 -8.750 1.00 24.05 C ATOM 402 OD1 ASN A 28 -7.604 7.853 -9.640 1.00 41.04 O ATOM 403 ND2 ASN A 28 -7.121 7.609 -7.460 1.00 74.35 N ATOM 0 H ASN A 28 -6.954 5.784 -11.515 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.396 7.340 -11.222 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -5.065 6.377 -8.359 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.719 7.973 -8.994 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -8.056 7.898 -7.174 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -6.427 7.357 -6.756 1.00 74.35 H new ATOM 410 N GLY A 29 -3.822 4.980 -11.645 1.00 74.33 N ATOM 411 CA GLY A 29 -2.563 4.308 -11.913 1.00 71.42 C ATOM 412 C GLY A 29 -2.046 3.545 -10.709 1.00 42.04 C ATOM 413 O GLY A 29 -0.841 3.332 -10.571 1.00 24.02 O ATOM 0 H GLY A 29 -4.597 4.691 -12.242 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.693 3.619 -12.748 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.820 5.044 -12.220 1.00 71.42 H new ATOM 417 N LYS A 30 -2.958 3.134 -9.834 1.00 63.53 N ATOM 418 CA LYS A 30 -2.588 2.392 -8.635 1.00 43.44 C ATOM 419 C LYS A 30 -3.481 1.167 -8.457 1.00 71.13 C ATOM 420 O LYS A 30 -4.621 1.145 -8.920 1.00 11.40 O ATOM 421 CB LYS A 30 -2.687 3.292 -7.401 1.00 33.24 C ATOM 422 CG LYS A 30 -1.906 4.588 -7.531 1.00 74.01 C ATOM 423 CD LYS A 30 -1.219 4.957 -6.226 1.00 25.24 C ATOM 424 CE LYS A 30 -0.194 6.063 -6.428 1.00 11.40 C ATOM 425 NZ LYS A 30 -0.555 7.298 -5.679 1.00 10.43 N1+ ATOM 0 H LYS A 30 -3.959 3.303 -9.933 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.557 2.056 -8.749 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -3.735 3.526 -7.215 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.324 2.744 -6.532 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.161 4.487 -8.320 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -2.579 5.392 -7.829 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -1.965 5.279 -5.500 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -0.729 4.077 -5.810 1.00 25.24 H new ATOM 0 HE2 LYS A 30 0.786 5.714 -6.102 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -0.113 6.293 -7.490 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 0.168 8.027 -5.843 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 -1.478 7.646 -6.008 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -0.607 7.085 -4.662 1.00 10.43 H new ATOM 439 N CYS A 31 -2.956 0.152 -7.781 1.00 43.43 N ATOM 440 CA CYS A 31 -3.704 -1.076 -7.539 1.00 4.11 C ATOM 441 C CYS A 31 -4.171 -1.152 -6.089 1.00 40.43 C ATOM 442 O CYS A 31 -3.370 -1.049 -5.161 1.00 21.25 O ATOM 443 CB CYS A 31 -2.846 -2.297 -7.876 1.00 55.25 C ATOM 444 SG CYS A 31 -3.614 -3.890 -7.439 1.00 65.24 S ATOM 0 H CYS A 31 -2.014 0.155 -7.390 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.582 -1.069 -8.185 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.629 -2.291 -8.944 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.892 -2.211 -7.356 1.00 55.25 H new ATOM 449 N LYS A 32 -5.474 -1.334 -5.901 1.00 74.21 N ATOM 450 CA LYS A 32 -6.049 -1.427 -4.564 1.00 53.14 C ATOM 451 C LYS A 32 -6.860 -2.709 -4.408 1.00 52.43 C ATOM 452 O LYS A 32 -8.025 -2.771 -4.803 1.00 3.45 O ATOM 453 CB LYS A 32 -6.936 -0.212 -4.283 1.00 62.41 C ATOM 454 CG LYS A 32 -7.756 -0.338 -3.011 1.00 24.11 C ATOM 455 CD LYS A 32 -6.873 -0.597 -1.802 1.00 63.34 C ATOM 456 CE LYS A 32 -5.892 0.542 -1.574 1.00 71.20 C ATOM 457 NZ LYS A 32 -6.580 1.860 -1.497 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.152 -1.420 -6.658 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.231 -1.446 -3.844 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.309 0.677 -4.214 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.610 -0.062 -5.126 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -8.330 0.576 -2.855 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -8.474 -1.151 -3.119 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -7.495 -0.725 -0.916 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -6.324 -1.528 -1.944 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -5.340 0.366 -0.651 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -5.162 0.560 -2.383 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -5.921 2.574 -1.126 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -6.898 2.142 -2.446 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -7.402 1.786 -0.864 1.00 24.04 H new ATOM 471 N CYS A 33 -6.238 -3.731 -3.829 1.00 32.12 N ATOM 472 CA CYS A 33 -6.902 -5.011 -3.619 1.00 63.03 C ATOM 473 C CYS A 33 -8.108 -4.855 -2.696 1.00 61.42 C ATOM 474 O CYS A 33 -8.118 -3.998 -1.812 1.00 15.41 O ATOM 475 CB CYS A 33 -5.922 -6.027 -3.028 1.00 75.43 C ATOM 476 SG CYS A 33 -4.807 -6.784 -4.253 1.00 63.24 S ATOM 0 H CYS A 33 -5.274 -3.697 -3.497 1.00 32.12 H new ATOM 0 HA CYS A 33 -7.252 -5.373 -4.586 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -5.322 -5.535 -2.262 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.488 -6.815 -2.532 1.00 75.43 H new ATOM 481 N TYR A 34 -9.120 -5.688 -2.909 1.00 11.34 N ATOM 482 CA TYR A 34 -10.331 -5.641 -2.099 1.00 13.21 C ATOM 483 C TYR A 34 -10.264 -6.653 -0.959 1.00 65.13 C ATOM 484 O TYR A 34 -10.750 -6.398 0.142 1.00 3.32 O ATOM 485 CB TYR A 34 -11.561 -5.915 -2.966 1.00 53.31 C ATOM 486 CG TYR A 34 -12.101 -4.684 -3.657 1.00 31.41 C ATOM 487 CD1 TYR A 34 -12.325 -4.676 -5.029 1.00 74.15 C ATOM 488 CD2 TYR A 34 -12.385 -3.528 -2.941 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.817 -3.553 -5.665 1.00 23.02 C ATOM 490 CE2 TYR A 34 -12.879 -2.402 -3.568 1.00 71.21 C ATOM 491 CZ TYR A 34 -13.094 -2.419 -4.931 1.00 70.55 C ATOM 492 OH TYR A 34 -13.584 -1.298 -5.561 1.00 44.45 O ATOM 0 H TYR A 34 -9.126 -6.404 -3.636 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.412 -4.642 -1.670 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.306 -6.661 -3.718 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.345 -6.345 -2.343 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -12.111 -5.563 -5.607 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -12.216 -3.510 -1.874 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.984 -3.563 -6.732 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -13.096 -1.513 -2.995 1.00 71.21 H new ATOM 0 HH TYR A 34 -13.727 -0.588 -4.901 1.00 44.45 H new ATOM 502 N GLY A 35 -9.653 -7.802 -1.232 1.00 60.11 N ATOM 503 CA GLY A 35 -9.531 -8.836 -0.220 1.00 31.44 C ATOM 504 C GLY A 35 -10.791 -9.668 -0.087 1.00 22.31 C ATOM 505 O GLY A 35 -11.888 -9.202 -0.396 1.00 24.14 O ATOM 0 H GLY A 35 -9.241 -8.035 -2.135 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.694 -9.488 -0.470 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.301 -8.375 0.740 1.00 31.44 H new ATOM 509 N CYS A 36 -10.635 -10.905 0.373 1.00 75.53 N ATOM 510 CA CYS A 36 -11.768 -11.807 0.545 1.00 65.11 C ATOM 511 C CYS A 36 -12.660 -11.346 1.694 1.00 41.33 C ATOM 512 O CYS A 36 -12.213 -11.231 2.835 1.00 10.24 O ATOM 513 CB CYS A 36 -11.277 -13.232 0.806 1.00 42.43 C ATOM 514 SG CYS A 36 -10.204 -13.900 -0.505 1.00 34.34 S ATOM 0 H CYS A 36 -9.734 -11.306 0.634 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.354 -11.794 -0.374 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.733 -13.250 1.750 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -12.141 -13.887 0.923 1.00 42.43 H new ATOM 519 N VAL A 37 -13.926 -11.084 1.384 1.00 53.23 N ATOM 520 CA VAL A 37 -14.883 -10.638 2.390 1.00 44.41 C ATOM 521 C VAL A 37 -16.057 -11.604 2.498 1.00 14.31 C ATOM 522 O VAL A 37 -16.417 -12.271 1.529 1.00 1.24 O ATOM 523 CB VAL A 37 -15.418 -9.229 2.068 1.00 11.13 C ATOM 524 CG1 VAL A 37 -14.338 -8.183 2.291 1.00 21.55 C ATOM 525 CG2 VAL A 37 -15.942 -9.173 0.641 1.00 35.32 C ATOM 0 H VAL A 37 -14.313 -11.173 0.444 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.353 -10.609 3.342 1.00 44.41 H new ATOM 0 HB VAL A 37 -16.245 -9.010 2.743 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -14.735 -7.195 2.058 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -14.016 -8.209 3.332 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.488 -8.394 1.643 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -16.316 -8.171 0.430 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -15.136 -9.413 -0.052 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.750 -9.895 0.522 1.00 35.32 H new