USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=9 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= 0.00565 USER MOD Single : A 10 GLN : amide:sc= -0.0428 K(o=-0.043,f=-2.5!) USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= -0.116 (180deg=-0.472) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.617 K(o=-0.62,f=-3.1!) USER MOD Single : A 19 THR OG1 : rot 14:sc= 0.783 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 39:sc= 0.735 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= -0.0106 X(o=-0.011,f=-0.017) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 168:sc=-0.00509 (180deg=-0.108) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.761 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.464 0.608 -3.085 1.00 62.10 N ATOM 9 CA ASP A 2 -0.337 0.239 -4.245 1.00 71.35 C ATOM 10 C ASP A 2 0.552 -0.063 -5.447 1.00 35.32 C ATOM 11 O ASP A 2 1.525 0.648 -5.706 1.00 65.54 O ATOM 12 CB ASP A 2 -1.321 1.358 -4.591 1.00 63.04 C ATOM 13 CG ASP A 2 -2.028 1.905 -3.366 1.00 61.13 C ATOM 14 OD1 ASP A 2 -1.888 3.115 -3.090 1.00 34.22 O ATOM 15 OD2 ASP A 2 -2.723 1.124 -2.685 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.897 -0.662 -3.995 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -0.787 2.166 -5.090 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -2.061 0.982 -5.297 1.00 63.04 H new ATOM 20 N ILE A 3 0.214 -1.119 -6.178 1.00 65.02 N ATOM 21 CA ILE A 3 0.982 -1.514 -7.352 1.00 62.21 C ATOM 22 C ILE A 3 0.585 -0.689 -8.572 1.00 1.00 C ATOM 23 O ILE A 3 -0.598 -0.550 -8.882 1.00 25.10 O ATOM 24 CB ILE A 3 0.793 -3.009 -7.673 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.219 -3.867 -6.481 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.583 -3.387 -8.916 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.106 -4.119 -5.489 1.00 33.10 C ATOM 0 H ILE A 3 -0.588 -1.717 -5.978 1.00 65.02 H new ATOM 0 HA ILE A 3 2.031 -1.331 -7.118 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.263 -3.193 -7.868 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.592 -4.824 -6.847 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.047 -3.377 -5.969 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.440 -4.446 -9.130 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.235 -2.795 -9.762 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.642 -3.191 -8.748 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.480 -4.734 -4.671 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.252 -3.168 -5.094 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.714 -4.637 -5.986 1.00 33.10 H new ATOM 39 N LYS A 4 1.582 -0.145 -9.261 1.00 42.23 N ATOM 40 CA LYS A 4 1.338 0.663 -10.450 1.00 60.33 C ATOM 41 C LYS A 4 0.897 -0.208 -11.621 1.00 34.13 C ATOM 42 O LYS A 4 1.499 -1.247 -11.896 1.00 0.02 O ATOM 43 CB LYS A 4 2.601 1.442 -10.828 1.00 0.52 C ATOM 44 CG LYS A 4 2.443 2.282 -12.084 1.00 53.23 C ATOM 45 CD LYS A 4 3.772 2.860 -12.538 1.00 21.10 C ATOM 46 CE LYS A 4 3.748 3.222 -14.016 1.00 14.23 C ATOM 47 NZ LYS A 4 5.059 3.752 -14.480 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.567 -0.249 -9.017 1.00 42.23 H new ATOM 0 HA LYS A 4 0.537 1.366 -10.223 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.879 2.092 -9.998 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.422 0.740 -10.971 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.020 1.671 -12.881 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.738 3.092 -11.895 1.00 53.23 H new ATOM 0 HD2 LYS A 4 4.004 3.747 -11.949 1.00 21.10 H new ATOM 0 HD3 LYS A 4 4.567 2.137 -12.352 1.00 21.10 H new ATOM 0 HE2 LYS A 4 3.485 2.341 -14.601 1.00 14.23 H new ATOM 0 HE3 LYS A 4 2.972 3.966 -14.195 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 5.000 3.986 -15.492 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 5.298 4.608 -13.940 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 5.796 3.033 -14.334 1.00 54.30 H new ATOM 61 N CYS A 5 -0.156 0.220 -12.307 1.00 10.41 N ATOM 62 CA CYS A 5 -0.679 -0.520 -13.450 1.00 21.11 C ATOM 63 C CYS A 5 -1.567 0.369 -14.315 1.00 1.33 C ATOM 64 O CYS A 5 -1.711 1.563 -14.052 1.00 73.11 O ATOM 65 CB CYS A 5 -1.467 -1.742 -12.975 1.00 60.55 C ATOM 66 SG CYS A 5 -2.714 -1.372 -11.700 1.00 4.21 S ATOM 0 H CYS A 5 -0.665 1.077 -12.092 1.00 10.41 H new ATOM 0 HA CYS A 5 0.166 -0.853 -14.053 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.963 -2.197 -13.832 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.769 -2.481 -12.582 1.00 60.55 H new ATOM 71 N SER A 6 -2.163 -0.223 -15.345 1.00 42.24 N ATOM 72 CA SER A 6 -3.037 0.516 -16.250 1.00 61.44 C ATOM 73 C SER A 6 -4.405 -0.151 -16.349 1.00 32.03 C ATOM 74 O SER A 6 -5.437 0.495 -16.174 1.00 63.32 O ATOM 75 CB SER A 6 -2.401 0.612 -17.638 1.00 50.22 C ATOM 76 OG SER A 6 -0.992 0.732 -17.548 1.00 20.54 O ATOM 0 H SER A 6 -2.057 -1.211 -15.574 1.00 42.24 H new ATOM 0 HA SER A 6 -3.171 1.520 -15.849 1.00 61.44 H new ATOM 0 HB2 SER A 6 -2.657 -0.273 -18.220 1.00 50.22 H new ATOM 0 HB3 SER A 6 -2.809 1.472 -18.169 1.00 50.22 H new ATOM 0 HG SER A 6 -0.610 0.790 -18.449 1.00 20.54 H new ATOM 82 N GLY A 7 -4.404 -1.450 -16.633 1.00 64.14 N ATOM 83 CA GLY A 7 -5.651 -2.185 -16.750 1.00 33.31 C ATOM 84 C GLY A 7 -5.986 -2.963 -15.493 1.00 44.41 C ATOM 85 O GLY A 7 -5.309 -2.833 -14.473 1.00 64.33 O ATOM 0 H GLY A 7 -3.563 -2.007 -16.784 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.460 -1.489 -16.969 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.586 -2.873 -17.593 1.00 33.31 H new ATOM 89 N THR A 8 -7.038 -3.774 -15.565 1.00 13.31 N ATOM 90 CA THR A 8 -7.464 -4.574 -14.424 1.00 70.34 C ATOM 91 C THR A 8 -6.567 -5.793 -14.241 1.00 24.33 C ATOM 92 O THR A 8 -6.018 -6.016 -13.162 1.00 53.31 O ATOM 93 CB THR A 8 -8.923 -5.043 -14.581 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.659 -4.100 -15.368 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.588 -5.206 -13.222 1.00 22.01 C ATOM 0 H THR A 8 -7.610 -3.893 -16.401 1.00 13.31 H new ATOM 0 HA THR A 8 -7.388 -3.935 -13.544 1.00 70.34 H new ATOM 0 HB THR A 8 -8.919 -6.010 -15.084 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.585 -4.406 -15.464 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.617 -5.538 -13.358 1.00 22.01 H new ATOM 0 HG22 THR A 8 -9.043 -5.946 -12.636 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.581 -4.251 -12.697 1.00 22.01 H new ATOM 103 N ARG A 9 -6.423 -6.581 -15.303 1.00 63.03 N ATOM 104 CA ARG A 9 -5.592 -7.778 -15.258 1.00 35.22 C ATOM 105 C ARG A 9 -4.198 -7.454 -14.728 1.00 62.21 C ATOM 106 O ARG A 9 -3.656 -8.182 -13.898 1.00 12.24 O ATOM 107 CB ARG A 9 -5.488 -8.403 -16.651 1.00 50.11 C ATOM 108 CG ARG A 9 -5.004 -7.436 -17.718 1.00 54.31 C ATOM 109 CD ARG A 9 -5.230 -7.991 -19.116 1.00 31.23 C ATOM 110 NE ARG A 9 -4.167 -8.906 -19.520 1.00 53.25 N ATOM 111 CZ ARG A 9 -4.153 -9.548 -20.683 1.00 74.41 C ATOM 112 NH1 ARG A 9 -5.139 -9.375 -21.552 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -3.150 -10.365 -20.979 1.00 42.11 N ATOM 0 H ARG A 9 -6.871 -6.412 -16.204 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.061 -8.491 -14.580 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -4.808 -9.254 -16.608 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -6.465 -8.790 -16.940 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -5.527 -6.485 -17.614 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -3.943 -7.233 -17.573 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -6.188 -8.511 -19.149 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -5.289 -7.168 -19.828 1.00 31.23 H new ATOM 0 HE ARG A 9 -3.393 -9.061 -18.874 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -5.911 -8.747 -21.329 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -5.125 -9.869 -22.444 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -2.389 -10.500 -20.313 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -3.140 -10.858 -21.872 1.00 42.11 H new ATOM 127 N GLN A 10 -3.626 -6.358 -15.215 1.00 2.21 N ATOM 128 CA GLN A 10 -2.296 -5.938 -14.791 1.00 65.23 C ATOM 129 C GLN A 10 -2.199 -5.891 -13.270 1.00 0.55 C ATOM 130 O GLN A 10 -1.133 -6.122 -12.698 1.00 51.15 O ATOM 131 CB GLN A 10 -1.959 -4.567 -15.379 1.00 4.11 C ATOM 132 CG GLN A 10 -1.838 -4.568 -16.894 1.00 74.01 C ATOM 133 CD GLN A 10 -0.474 -5.025 -17.371 1.00 42.22 C ATOM 134 OE1 GLN A 10 0.194 -5.819 -16.708 1.00 13.10 O ATOM 135 NE2 GLN A 10 -0.052 -4.527 -18.527 1.00 2.11 N ATOM 0 H GLN A 10 -4.063 -5.745 -15.903 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.577 -6.669 -15.160 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.730 -3.855 -15.085 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.021 -4.217 -14.948 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -2.603 -5.220 -17.315 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -2.033 -3.564 -17.271 1.00 74.01 H new ATOM 0 HE21 GLN A 10 -0.638 -3.871 -19.044 1.00 2.11 H new ATOM 0 HE22 GLN A 10 0.858 -4.800 -18.898 1.00 2.11 H new ATOM 144 N CYS A 11 -3.318 -5.590 -12.620 1.00 12.13 N ATOM 145 CA CYS A 11 -3.360 -5.511 -11.165 1.00 65.14 C ATOM 146 C CYS A 11 -3.546 -6.895 -10.550 1.00 41.34 C ATOM 147 O CYS A 11 -2.959 -7.209 -9.514 1.00 2.11 O ATOM 148 CB CYS A 11 -4.492 -4.586 -10.716 1.00 10.03 C ATOM 149 SG CYS A 11 -4.671 -4.452 -8.908 1.00 1.12 S ATOM 0 H CYS A 11 -4.208 -5.397 -13.078 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.409 -5.104 -10.821 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.319 -3.592 -11.128 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.430 -4.947 -11.137 1.00 10.03 H new ATOM 154 N TRP A 12 -4.363 -7.718 -11.196 1.00 72.32 N ATOM 155 CA TRP A 12 -4.625 -9.069 -10.714 1.00 3.31 C ATOM 156 C TRP A 12 -3.324 -9.838 -10.513 1.00 33.15 C ATOM 157 O TRP A 12 -3.173 -10.579 -9.543 1.00 61.15 O ATOM 158 CB TRP A 12 -5.529 -9.817 -11.695 1.00 71.44 C ATOM 159 CG TRP A 12 -6.876 -9.182 -11.865 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.364 -8.102 -11.186 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.907 -9.587 -12.773 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.637 -7.813 -11.616 1.00 4.11 N ATOM 163 CE2 TRP A 12 -8.992 -8.709 -12.590 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.017 -10.606 -13.723 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.172 -8.821 -13.321 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.188 -10.717 -14.447 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.253 -9.828 -14.245 1.00 44.03 C ATOM 0 H TRP A 12 -4.856 -7.474 -12.055 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.131 -8.992 -9.752 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.035 -9.869 -12.665 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.660 -10.842 -11.348 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.829 -7.556 -10.424 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.223 -7.054 -11.267 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.201 -11.294 -13.888 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -10.994 -8.138 -13.165 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.285 -11.503 -15.182 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.154 -9.940 -14.829 1.00 44.03 H new ATOM 178 N GLY A 13 -2.387 -9.658 -11.439 1.00 71.22 N ATOM 179 CA GLY A 13 -1.111 -10.342 -11.345 1.00 42.02 C ATOM 180 C GLY A 13 -0.464 -10.181 -9.984 1.00 40.21 C ATOM 181 O GLY A 13 -0.329 -11.136 -9.220 1.00 54.21 O ATOM 0 H GLY A 13 -2.489 -9.051 -12.252 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.255 -11.402 -11.552 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.438 -9.956 -12.111 1.00 42.02 H new ATOM 185 N PRO A 14 -0.052 -8.945 -9.664 1.00 4.43 N ATOM 186 CA PRO A 14 0.591 -8.632 -8.385 1.00 22.31 C ATOM 187 C PRO A 14 -0.379 -8.718 -7.211 1.00 31.34 C ATOM 188 O PRO A 14 0.027 -8.954 -6.073 1.00 32.04 O ATOM 189 CB PRO A 14 1.075 -7.192 -8.574 1.00 13.02 C ATOM 190 CG PRO A 14 0.168 -6.621 -9.608 1.00 33.44 C ATOM 191 CD PRO A 14 -0.182 -7.759 -10.526 1.00 22.03 C ATOM 0 HA PRO A 14 1.388 -9.337 -8.147 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.017 -6.629 -7.642 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.115 -7.163 -8.900 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.727 -6.198 -9.152 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.658 -5.815 -10.155 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.192 -7.659 -10.922 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.492 -7.808 -11.381 1.00 22.03 H new ATOM 199 N CYS A 15 -1.662 -8.526 -7.496 1.00 62.23 N ATOM 200 CA CYS A 15 -2.692 -8.582 -6.465 1.00 3.44 C ATOM 201 C CYS A 15 -2.833 -9.998 -5.913 1.00 30.12 C ATOM 202 O CYS A 15 -3.138 -10.190 -4.736 1.00 73.25 O ATOM 203 CB CYS A 15 -4.032 -8.106 -7.027 1.00 74.34 C ATOM 204 SG CYS A 15 -5.376 -8.048 -5.797 1.00 62.22 S ATOM 0 H CYS A 15 -2.014 -8.330 -8.433 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.392 -7.922 -5.651 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.902 -7.112 -7.455 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.328 -8.767 -7.842 1.00 74.34 H new ATOM 209 N LYS A 16 -2.607 -10.986 -6.772 1.00 64.42 N ATOM 210 CA LYS A 16 -2.707 -12.384 -6.372 1.00 3.12 C ATOM 211 C LYS A 16 -1.534 -12.781 -5.481 1.00 25.42 C ATOM 212 O LYS A 16 -1.702 -13.510 -4.504 1.00 50.24 O ATOM 213 CB LYS A 16 -2.752 -13.287 -7.607 1.00 71.40 C ATOM 214 CG LYS A 16 -3.734 -14.439 -7.484 1.00 31.03 C ATOM 215 CD LYS A 16 -3.231 -15.501 -6.521 1.00 10.24 C ATOM 216 CE LYS A 16 -1.969 -16.171 -7.040 1.00 12.14 C ATOM 217 NZ LYS A 16 -2.143 -16.684 -8.426 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.353 -10.844 -7.750 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.629 -12.508 -5.804 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -3.018 -12.686 -8.477 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.755 -13.688 -7.789 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.697 -14.062 -7.140 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.898 -14.885 -8.465 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -3.031 -15.048 -5.550 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -4.006 -16.252 -6.368 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -1.144 -15.459 -7.017 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.697 -16.994 -6.380 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -1.382 -17.358 -8.645 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -3.063 -17.163 -8.506 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.107 -15.890 -9.097 1.00 44.01 H new ATOM 231 N LYS A 17 -0.345 -12.296 -5.826 1.00 20.43 N ATOM 232 CA LYS A 17 0.857 -12.597 -5.057 1.00 52.42 C ATOM 233 C LYS A 17 0.696 -12.160 -3.604 1.00 3.52 C ATOM 234 O LYS A 17 1.209 -12.809 -2.692 1.00 41.22 O ATOM 235 CB LYS A 17 2.071 -11.903 -5.677 1.00 61.20 C ATOM 236 CG LYS A 17 3.393 -12.568 -5.334 1.00 31.15 C ATOM 237 CD LYS A 17 3.608 -13.834 -6.146 1.00 5.45 C ATOM 238 CE LYS A 17 5.001 -14.405 -5.929 1.00 32.53 C ATOM 239 NZ LYS A 17 5.188 -15.697 -6.644 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.189 -11.693 -6.633 1.00 20.43 H new ATOM 0 HA LYS A 17 1.012 -13.676 -5.079 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.954 -11.884 -6.761 1.00 61.20 H new ATOM 0 HB3 LYS A 17 2.097 -10.866 -5.341 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.211 -11.872 -5.521 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.415 -12.808 -4.271 1.00 31.15 H new ATOM 0 HD2 LYS A 17 2.861 -14.578 -5.867 1.00 5.45 H new ATOM 0 HD3 LYS A 17 3.463 -13.618 -7.204 1.00 5.45 H new ATOM 0 HE2 LYS A 17 5.745 -13.688 -6.275 1.00 32.53 H new ATOM 0 HE3 LYS A 17 5.171 -14.552 -4.862 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 6.150 -16.053 -6.471 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 4.494 -16.390 -6.297 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 5.051 -15.552 -7.665 1.00 63.43 H new ATOM 253 N GLN A 18 -0.019 -11.060 -3.397 1.00 3.42 N ATOM 254 CA GLN A 18 -0.247 -10.538 -2.054 1.00 74.11 C ATOM 255 C GLN A 18 -1.528 -11.112 -1.457 1.00 31.40 C ATOM 256 O GLN A 18 -1.553 -11.538 -0.303 1.00 41.21 O ATOM 257 CB GLN A 18 -0.323 -9.011 -2.083 1.00 50.14 C ATOM 258 CG GLN A 18 1.037 -8.333 -2.034 1.00 1.24 C ATOM 259 CD GLN A 18 0.966 -6.858 -2.378 1.00 33.51 C ATOM 260 OE1 GLN A 18 1.433 -6.433 -3.435 1.00 40.45 O ATOM 261 NE2 GLN A 18 0.381 -6.070 -1.485 1.00 65.50 N ATOM 0 H GLN A 18 -0.451 -10.512 -4.141 1.00 3.42 H new ATOM 0 HA GLN A 18 0.592 -10.841 -1.427 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.843 -8.699 -2.989 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -0.921 -8.669 -1.238 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.461 -8.450 -1.037 1.00 1.24 H new ATOM 0 HG3 GLN A 18 1.713 -8.832 -2.728 1.00 1.24 H new ATOM 0 HE21 GLN A 18 0.008 -6.466 -0.622 1.00 65.50 H new ATOM 0 HE22 GLN A 18 0.304 -5.068 -1.661 1.00 65.50 H new ATOM 270 N THR A 19 -2.595 -11.119 -2.253 1.00 31.11 N ATOM 271 CA THR A 19 -3.880 -11.638 -1.804 1.00 55.23 C ATOM 272 C THR A 19 -4.538 -12.487 -2.885 1.00 11.43 C ATOM 273 O THR A 19 -4.787 -12.015 -3.995 1.00 51.24 O ATOM 274 CB THR A 19 -4.838 -10.499 -1.408 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.307 -9.824 -2.580 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.146 -9.506 -0.486 1.00 74.11 C ATOM 0 H THR A 19 -2.593 -10.771 -3.212 1.00 31.11 H new ATOM 0 HA THR A 19 -3.682 -12.258 -0.929 1.00 55.23 H new ATOM 0 HB THR A 19 -5.685 -10.934 -0.877 1.00 50.44 H new ATOM 0 HG1 THR A 19 -5.106 -10.365 -3.372 1.00 72.12 H new ATOM 0 HG21 THR A 19 -4.842 -8.711 -0.220 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.817 -10.018 0.418 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.283 -9.077 -0.995 1.00 74.11 H new ATOM 284 N THR A 20 -4.818 -13.745 -2.555 1.00 61.13 N ATOM 285 CA THR A 20 -5.447 -14.660 -3.498 1.00 1.13 C ATOM 286 C THR A 20 -6.603 -13.988 -4.230 1.00 5.33 C ATOM 287 O THR A 20 -6.845 -14.255 -5.407 1.00 5.34 O ATOM 288 CB THR A 20 -5.969 -15.924 -2.790 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.802 -15.558 -1.683 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.815 -16.786 -2.300 1.00 3.31 C ATOM 0 H THR A 20 -4.619 -14.152 -1.641 1.00 61.13 H new ATOM 0 HA THR A 20 -4.681 -14.945 -4.219 1.00 1.13 H new ATOM 0 HB THR A 20 -6.553 -16.500 -3.508 1.00 61.25 H new ATOM 0 HG1 THR A 20 -7.131 -16.368 -1.239 1.00 10.11 H new ATOM 0 HG21 THR A 20 -5.209 -17.673 -1.803 1.00 3.31 H new ATOM 0 HG22 THR A 20 -4.201 -17.088 -3.148 1.00 3.31 H new ATOM 0 HG23 THR A 20 -4.208 -16.216 -1.597 1.00 3.31 H new ATOM 298 N CYS A 21 -7.313 -13.113 -3.527 1.00 64.14 N ATOM 299 CA CYS A 21 -8.443 -12.400 -4.110 1.00 5.11 C ATOM 300 C CYS A 21 -7.971 -11.384 -5.144 1.00 40.40 C ATOM 301 O CYS A 21 -7.623 -10.251 -4.806 1.00 21.12 O ATOM 302 CB CYS A 21 -9.248 -11.694 -3.015 1.00 1.52 C ATOM 303 SG CYS A 21 -10.212 -12.822 -1.957 1.00 50.33 S ATOM 0 H CYS A 21 -7.126 -12.880 -2.552 1.00 64.14 H new ATOM 0 HA CYS A 21 -9.082 -13.129 -4.609 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.564 -11.121 -2.389 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.928 -10.981 -3.481 1.00 1.52 H new ATOM 308 N THR A 22 -7.961 -11.794 -6.409 1.00 14.00 N ATOM 309 CA THR A 22 -7.532 -10.921 -7.493 1.00 51.41 C ATOM 310 C THR A 22 -8.500 -9.759 -7.680 1.00 53.53 C ATOM 311 O THR A 22 -8.127 -8.705 -8.194 1.00 3.31 O ATOM 312 CB THR A 22 -7.412 -11.693 -8.821 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.437 -12.689 -8.903 1.00 3.21 O ATOM 314 CG2 THR A 22 -6.046 -12.351 -8.943 1.00 14.31 C ATOM 0 H THR A 22 -8.246 -12.727 -6.707 1.00 14.00 H new ATOM 0 HA THR A 22 -6.552 -10.532 -7.217 1.00 51.41 H new ATOM 0 HB THR A 22 -7.530 -10.984 -9.640 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.355 -13.174 -9.751 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.985 -12.890 -9.888 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.270 -11.587 -8.910 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.903 -13.049 -8.118 1.00 14.31 H new ATOM 322 N ASN A 23 -9.744 -9.957 -7.257 1.00 53.41 N ATOM 323 CA ASN A 23 -10.766 -8.923 -7.377 1.00 34.21 C ATOM 324 C ASN A 23 -10.246 -7.583 -6.867 1.00 20.55 C ATOM 325 O ASN A 23 -10.131 -7.369 -5.660 1.00 5.23 O ATOM 326 CB ASN A 23 -12.022 -9.325 -6.601 1.00 61.22 C ATOM 327 CG ASN A 23 -13.275 -8.670 -7.148 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.700 -8.957 -8.267 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.872 -7.784 -6.360 1.00 73.14 N ATOM 0 H ASN A 23 -10.069 -10.824 -6.828 1.00 53.41 H new ATOM 0 HA ASN A 23 -11.018 -8.817 -8.432 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.137 -10.408 -6.637 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.901 -9.052 -5.553 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.719 -7.310 -6.675 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.484 -7.577 -5.440 1.00 73.14 H new ATOM 336 N SER A 24 -9.935 -6.683 -7.795 1.00 54.05 N ATOM 337 CA SER A 24 -9.425 -5.364 -7.439 1.00 34.31 C ATOM 338 C SER A 24 -9.807 -4.332 -8.495 1.00 44.51 C ATOM 339 O SER A 24 -10.362 -4.671 -9.541 1.00 53.52 O ATOM 340 CB SER A 24 -7.904 -5.408 -7.280 1.00 75.00 C ATOM 341 OG SER A 24 -7.401 -4.161 -6.833 1.00 22.34 O ATOM 0 H SER A 24 -10.027 -6.843 -8.798 1.00 54.05 H new ATOM 0 HA SER A 24 -9.874 -5.071 -6.490 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.632 -6.189 -6.570 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.443 -5.669 -8.233 1.00 75.00 H new ATOM 0 HG SER A 24 -8.015 -3.779 -6.171 1.00 22.34 H new ATOM 347 N LYS A 25 -9.505 -3.068 -8.215 1.00 3.11 N ATOM 348 CA LYS A 25 -9.815 -1.983 -9.139 1.00 42.00 C ATOM 349 C LYS A 25 -8.600 -1.087 -9.352 1.00 25.42 C ATOM 350 O LYS A 25 -8.102 -0.464 -8.413 1.00 61.41 O ATOM 351 CB LYS A 25 -10.988 -1.155 -8.610 1.00 42.44 C ATOM 352 CG LYS A 25 -12.340 -1.620 -9.120 1.00 20.30 C ATOM 353 CD LYS A 25 -12.574 -1.185 -10.557 1.00 61.22 C ATOM 354 CE LYS A 25 -14.056 -1.188 -10.905 1.00 34.25 C ATOM 355 NZ LYS A 25 -14.554 -2.561 -11.195 1.00 70.51 N1+ ATOM 0 H LYS A 25 -9.045 -2.770 -7.355 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.092 -2.422 -10.097 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -10.987 -1.194 -7.521 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.842 -0.112 -8.892 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.401 -2.706 -9.053 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -13.128 -1.217 -8.484 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -12.166 -0.186 -10.707 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -12.039 -1.853 -11.232 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -14.624 -0.763 -10.078 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -14.227 -0.549 -11.771 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -15.567 -2.521 -11.428 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -14.029 -2.958 -12.001 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -14.414 -3.165 -10.360 1.00 70.51 H new ATOM 369 N CYS A 26 -8.125 -1.024 -10.592 1.00 32.25 N ATOM 370 CA CYS A 26 -6.969 -0.203 -10.928 1.00 41.13 C ATOM 371 C CYS A 26 -7.402 1.194 -11.362 1.00 2.13 C ATOM 372 O CYS A 26 -7.869 1.391 -12.485 1.00 2.40 O ATOM 373 CB CYS A 26 -6.154 -0.865 -12.042 1.00 14.14 C ATOM 374 SG CYS A 26 -4.398 -0.384 -12.063 1.00 22.13 S ATOM 0 H CYS A 26 -8.524 -1.533 -11.381 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.348 -0.112 -10.037 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.222 -1.947 -11.933 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.601 -0.612 -13.004 1.00 14.14 H new ATOM 379 N MET A 27 -7.245 2.162 -10.465 1.00 14.44 N ATOM 380 CA MET A 27 -7.618 3.541 -10.756 1.00 2.23 C ATOM 381 C MET A 27 -6.481 4.496 -10.411 1.00 31.21 C ATOM 382 O MET A 27 -5.810 4.336 -9.392 1.00 4.41 O ATOM 383 CB MET A 27 -8.877 3.927 -9.976 1.00 42.02 C ATOM 384 CG MET A 27 -8.741 3.741 -8.474 1.00 64.14 C ATOM 385 SD MET A 27 -9.541 2.237 -7.884 1.00 13.43 S ATOM 386 CE MET A 27 -10.785 2.921 -6.790 1.00 12.31 C ATOM 0 H MET A 27 -6.862 2.017 -9.531 1.00 14.44 H new ATOM 0 HA MET A 27 -7.822 3.618 -11.824 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.119 4.969 -10.185 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.714 3.328 -10.334 1.00 42.02 H new ATOM 0 HG2 MET A 27 -7.684 3.713 -8.210 1.00 64.14 H new ATOM 0 HG3 MET A 27 -9.174 4.602 -7.965 1.00 64.14 H new ATOM 0 HE1 MET A 27 -11.364 2.111 -6.346 1.00 12.31 H new ATOM 0 HE2 MET A 27 -10.299 3.495 -6.000 1.00 12.31 H new ATOM 0 HE3 MET A 27 -11.449 3.574 -7.357 1.00 12.31 H new ATOM 396 N ASN A 28 -6.268 5.490 -11.268 1.00 52.54 N ATOM 397 CA ASN A 28 -5.209 6.472 -11.054 1.00 2.02 C ATOM 398 C ASN A 28 -3.839 5.803 -11.061 1.00 30.13 C ATOM 399 O ASN A 28 -2.939 6.199 -10.322 1.00 54.41 O ATOM 400 CB ASN A 28 -5.425 7.204 -9.727 1.00 14.20 C ATOM 401 CG ASN A 28 -6.853 7.685 -9.558 1.00 24.05 C ATOM 402 OD1 ASN A 28 -7.431 8.280 -10.467 1.00 41.04 O ATOM 403 ND2 ASN A 28 -7.429 7.430 -8.388 1.00 74.35 N ATOM 0 H ASN A 28 -6.814 5.637 -12.117 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.246 7.194 -11.870 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -5.169 6.539 -8.902 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.748 8.057 -9.671 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -8.388 7.731 -8.215 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -6.912 6.933 -7.662 1.00 74.35 H new ATOM 410 N GLY A 29 -3.687 4.785 -11.903 1.00 74.33 N ATOM 411 CA GLY A 29 -2.423 4.077 -11.993 1.00 71.42 C ATOM 412 C GLY A 29 -2.022 3.439 -10.678 1.00 42.04 C ATOM 413 O GLY A 29 -0.838 3.229 -10.416 1.00 24.02 O ATOM 0 H GLY A 29 -4.417 4.438 -12.525 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.496 3.306 -12.760 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.644 4.770 -12.310 1.00 71.42 H new ATOM 417 N LYS A 30 -3.011 3.129 -9.846 1.00 63.53 N ATOM 418 CA LYS A 30 -2.757 2.511 -8.550 1.00 43.44 C ATOM 419 C LYS A 30 -3.593 1.247 -8.377 1.00 71.13 C ATOM 420 O LYS A 30 -4.742 1.185 -8.818 1.00 11.40 O ATOM 421 CB LYS A 30 -3.067 3.498 -7.422 1.00 33.24 C ATOM 422 CG LYS A 30 -2.475 4.879 -7.643 1.00 74.01 C ATOM 423 CD LYS A 30 -2.097 5.541 -6.328 1.00 25.24 C ATOM 424 CE LYS A 30 -3.255 6.345 -5.757 1.00 11.40 C ATOM 425 NZ LYS A 30 -3.360 7.691 -6.386 1.00 10.43 N1+ ATOM 0 H LYS A 30 -3.997 3.296 -10.047 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.703 2.237 -8.506 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.148 3.588 -7.316 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.687 3.095 -6.483 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.593 4.800 -8.278 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.194 5.504 -8.172 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -1.792 4.779 -5.610 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -1.239 6.195 -6.482 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -4.186 5.799 -5.910 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -3.124 6.456 -4.681 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 -4.161 8.207 -5.970 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 -2.481 8.222 -6.219 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -3.511 7.585 -7.410 1.00 10.43 H new ATOM 439 N CYS A 31 -3.010 0.242 -7.733 1.00 43.43 N ATOM 440 CA CYS A 31 -3.702 -1.021 -7.501 1.00 4.11 C ATOM 441 C CYS A 31 -4.134 -1.145 -6.041 1.00 40.43 C ATOM 442 O CYS A 31 -3.302 -1.143 -5.134 1.00 21.25 O ATOM 443 CB CYS A 31 -2.800 -2.197 -7.878 1.00 55.25 C ATOM 444 SG CYS A 31 -3.487 -3.828 -7.449 1.00 65.24 S ATOM 0 H CYS A 31 -2.060 0.277 -7.362 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.593 -1.039 -8.128 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.610 -2.166 -8.951 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.838 -2.077 -7.380 1.00 55.25 H new ATOM 449 N LYS A 32 -5.440 -1.250 -5.824 1.00 74.21 N ATOM 450 CA LYS A 32 -5.984 -1.375 -4.477 1.00 53.14 C ATOM 451 C LYS A 32 -6.745 -2.688 -4.318 1.00 52.43 C ATOM 452 O LYS A 32 -7.914 -2.788 -4.692 1.00 3.45 O ATOM 453 CB LYS A 32 -6.909 -0.196 -4.166 1.00 62.41 C ATOM 454 CG LYS A 32 -7.696 -0.364 -2.878 1.00 24.11 C ATOM 455 CD LYS A 32 -6.775 -0.485 -1.674 1.00 63.34 C ATOM 456 CE LYS A 32 -6.091 0.838 -1.361 1.00 71.20 C ATOM 457 NZ LYS A 32 -7.045 1.837 -0.807 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.142 -1.251 -6.564 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.151 -1.370 -3.774 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.314 0.715 -4.102 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.606 -0.064 -4.993 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -8.362 0.488 -2.744 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -8.324 -1.252 -2.947 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -7.349 -0.813 -0.807 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -6.022 -1.249 -1.866 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -5.285 0.670 -0.647 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -5.635 1.235 -2.268 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -6.516 2.644 -0.420 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -7.678 2.168 -1.562 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -7.608 1.397 -0.051 1.00 24.04 H new ATOM 471 N CYS A 33 -6.076 -3.692 -3.760 1.00 32.12 N ATOM 472 CA CYS A 33 -6.689 -4.997 -3.551 1.00 63.03 C ATOM 473 C CYS A 33 -7.883 -4.892 -2.606 1.00 61.42 C ATOM 474 O CYS A 33 -7.807 -4.241 -1.563 1.00 15.41 O ATOM 475 CB CYS A 33 -5.663 -5.981 -2.986 1.00 75.43 C ATOM 476 SG CYS A 33 -4.664 -6.823 -4.256 1.00 63.24 S ATOM 0 H CYS A 33 -5.108 -3.626 -3.444 1.00 32.12 H new ATOM 0 HA CYS A 33 -7.042 -5.364 -4.515 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -4.996 -5.446 -2.310 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.184 -6.732 -2.392 1.00 75.43 H new ATOM 481 N TYR A 34 -8.983 -5.537 -2.978 1.00 11.34 N ATOM 482 CA TYR A 34 -10.194 -5.514 -2.165 1.00 13.21 C ATOM 483 C TYR A 34 -10.097 -6.515 -1.017 1.00 65.13 C ATOM 484 O TYR A 34 -10.595 -6.268 0.081 1.00 3.32 O ATOM 485 CB TYR A 34 -11.418 -5.827 -3.027 1.00 53.31 C ATOM 486 CG TYR A 34 -11.874 -4.662 -3.876 1.00 31.41 C ATOM 487 CD1 TYR A 34 -12.130 -4.824 -5.232 1.00 74.15 C ATOM 488 CD2 TYR A 34 -12.050 -3.401 -3.321 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.546 -3.761 -6.012 1.00 23.02 C ATOM 490 CE2 TYR A 34 -12.467 -2.333 -4.093 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.714 -2.519 -5.437 1.00 70.55 C ATOM 492 OH TYR A 34 -13.130 -1.459 -6.210 1.00 44.45 O ATOM 0 H TYR A 34 -9.061 -6.082 -3.837 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.301 -4.514 -1.744 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.188 -6.671 -3.677 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.238 -6.137 -2.380 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -12.002 -5.796 -5.684 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.858 -3.252 -2.269 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.738 -3.903 -7.065 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -12.599 -1.359 -3.646 1.00 71.21 H new ATOM 0 HH TYR A 34 -13.200 -0.656 -5.653 1.00 44.45 H new ATOM 502 N GLY A 35 -9.450 -7.647 -1.280 1.00 60.11 N ATOM 503 CA GLY A 35 -9.299 -8.668 -0.259 1.00 31.44 C ATOM 504 C GLY A 35 -10.535 -9.534 -0.118 1.00 22.31 C ATOM 505 O GLY A 35 -11.575 -9.246 -0.710 1.00 24.14 O ATOM 0 H GLY A 35 -9.028 -7.875 -2.180 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.444 -9.298 -0.503 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.082 -8.192 0.697 1.00 31.44 H new ATOM 509 N CYS A 36 -10.422 -10.601 0.667 1.00 75.53 N ATOM 510 CA CYS A 36 -11.538 -11.513 0.883 1.00 65.11 C ATOM 511 C CYS A 36 -12.405 -11.046 2.049 1.00 41.33 C ATOM 512 O CYS A 36 -11.952 -10.992 3.191 1.00 10.24 O ATOM 513 CB CYS A 36 -11.021 -12.928 1.152 1.00 42.43 C ATOM 514 SG CYS A 36 -9.882 -13.559 -0.121 1.00 34.34 S ATOM 0 H CYS A 36 -9.568 -10.855 1.164 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.149 -11.521 -0.020 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.513 -12.940 2.117 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -11.872 -13.605 1.231 1.00 42.43 H new ATOM 519 N VAL A 37 -13.656 -10.710 1.750 1.00 53.23 N ATOM 520 CA VAL A 37 -14.588 -10.248 2.772 1.00 44.41 C ATOM 521 C VAL A 37 -15.732 -11.239 2.959 1.00 14.31 C ATOM 522 O VAL A 37 -15.956 -12.111 2.120 1.00 1.24 O ATOM 523 CB VAL A 37 -15.172 -8.868 2.418 1.00 11.13 C ATOM 524 CG1 VAL A 37 -14.106 -7.790 2.545 1.00 21.55 C ATOM 525 CG2 VAL A 37 -15.761 -8.883 1.016 1.00 35.32 C ATOM 0 H VAL A 37 -14.047 -10.749 0.809 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.024 -10.167 3.701 1.00 44.41 H new ATOM 0 HB VAL A 37 -15.973 -8.640 3.121 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -14.536 -6.821 2.291 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -13.734 -7.765 3.569 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.283 -8.011 1.866 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -16.169 -7.900 0.782 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -14.981 -9.132 0.296 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.555 -9.628 0.963 1.00 35.32 H new