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= -0.196 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00317 USER MOD Single : A 10 GLN : amide:sc= -0.437 K(o=-0.44,f=-3.9!) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= -0.111 (180deg=-0.504) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0156 X(o=-0.016,f=0) USER MOD Single : A 19 THR OG1 : rot 9:sc= 0.773 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00105 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0524 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 36:sc= 0.738 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 X(o=0,f=-0.035) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00126) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.645 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.925 0.810 -3.316 1.00 62.10 N ATOM 9 CA ASP A 2 0.054 0.286 -4.362 1.00 71.35 C ATOM 10 C ASP A 2 0.857 -0.066 -5.611 1.00 35.32 C ATOM 11 O ASP A 2 1.837 0.603 -5.939 1.00 65.54 O ATOM 12 CB ASP A 2 -1.032 1.303 -4.707 1.00 63.04 C ATOM 13 CG ASP A 2 -2.027 1.494 -3.579 1.00 61.13 C ATOM 14 OD1 ASP A 2 -2.593 2.602 -3.468 1.00 34.22 O ATOM 15 OD2 ASP A 2 -2.241 0.534 -2.809 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.418 -0.623 -3.988 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -0.567 2.260 -4.943 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.561 0.976 -5.602 1.00 63.04 H new ATOM 20 N ILE A 3 0.434 -1.118 -6.303 1.00 65.02 N ATOM 21 CA ILE A 3 1.113 -1.558 -7.516 1.00 62.21 C ATOM 22 C ILE A 3 0.681 -0.727 -8.719 1.00 1.00 C ATOM 23 O ILE A 3 -0.508 -0.627 -9.025 1.00 25.10 O ATOM 24 CB ILE A 3 0.839 -3.044 -7.807 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.286 -3.910 -6.628 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.546 -3.473 -9.084 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.213 -4.108 -5.582 1.00 33.10 C ATOM 0 H ILE A 3 -0.376 -1.682 -6.045 1.00 65.02 H new ATOM 0 HA ILE A 3 2.181 -1.421 -7.347 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.234 -3.179 -7.945 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.601 -4.884 -7.002 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.157 -3.451 -6.161 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.343 -4.526 -9.276 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.183 -2.875 -9.920 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.620 -3.325 -8.972 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.601 -4.732 -4.777 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.086 -3.140 -5.180 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.651 -4.595 -6.034 1.00 33.10 H new ATOM 39 N LYS A 4 1.655 -0.133 -9.401 1.00 42.23 N ATOM 40 CA LYS A 4 1.377 0.687 -10.574 1.00 60.33 C ATOM 41 C LYS A 4 0.904 -0.174 -11.740 1.00 34.13 C ATOM 42 O LYS A 4 1.501 -1.207 -12.044 1.00 0.02 O ATOM 43 CB LYS A 4 2.627 1.473 -10.979 1.00 0.52 C ATOM 44 CG LYS A 4 2.438 2.310 -12.233 1.00 53.23 C ATOM 45 CD LYS A 4 3.499 3.391 -12.346 1.00 21.10 C ATOM 46 CE LYS A 4 3.245 4.525 -11.365 1.00 14.23 C ATOM 47 NZ LYS A 4 4.508 5.207 -10.965 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.644 -0.204 -9.161 1.00 42.23 H new ATOM 0 HA LYS A 4 0.582 1.387 -10.318 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.918 2.126 -10.156 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.449 0.775 -11.138 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.479 1.666 -13.111 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.449 2.769 -12.220 1.00 53.23 H new ATOM 0 HD2 LYS A 4 4.482 2.959 -12.158 1.00 21.10 H new ATOM 0 HD3 LYS A 4 3.513 3.784 -13.363 1.00 21.10 H new ATOM 0 HE2 LYS A 4 2.568 5.250 -11.816 1.00 14.23 H new ATOM 0 HE3 LYS A 4 2.747 4.133 -10.478 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 4.292 5.973 -10.296 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 5.144 4.521 -10.512 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 4.970 5.603 -11.808 1.00 54.30 H new ATOM 61 N CYS A 5 -0.170 0.259 -12.392 1.00 10.41 N ATOM 62 CA CYS A 5 -0.722 -0.472 -13.526 1.00 21.11 C ATOM 63 C CYS A 5 -1.631 0.427 -14.362 1.00 1.33 C ATOM 64 O CYS A 5 -1.829 1.598 -14.040 1.00 73.11 O ATOM 65 CB CYS A 5 -1.503 -1.695 -13.042 1.00 60.55 C ATOM 66 SG CYS A 5 -2.791 -1.315 -11.811 1.00 4.21 S ATOM 0 H CYS A 5 -0.675 1.113 -12.154 1.00 10.41 H new ATOM 0 HA CYS A 5 0.108 -0.804 -14.150 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.968 -2.179 -13.901 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.804 -2.412 -12.611 1.00 60.55 H new ATOM 71 N SER A 6 -2.181 -0.131 -15.435 1.00 42.24 N ATOM 72 CA SER A 6 -3.066 0.619 -16.319 1.00 61.44 C ATOM 73 C SER A 6 -4.416 -0.076 -16.453 1.00 32.03 C ATOM 74 O SER A 6 -5.466 0.565 -16.403 1.00 63.32 O ATOM 75 CB SER A 6 -2.425 0.783 -17.698 1.00 50.22 C ATOM 76 OG SER A 6 -2.706 -0.331 -18.527 1.00 20.54 O ATOM 0 H SER A 6 -2.030 -1.100 -15.714 1.00 42.24 H new ATOM 0 HA SER A 6 -3.226 1.604 -15.881 1.00 61.44 H new ATOM 0 HB2 SER A 6 -2.796 1.693 -18.169 1.00 50.22 H new ATOM 0 HB3 SER A 6 -1.346 0.897 -17.590 1.00 50.22 H new ATOM 0 HG SER A 6 -2.287 -0.201 -19.403 1.00 20.54 H new ATOM 82 N GLY A 7 -4.382 -1.394 -16.624 1.00 64.14 N ATOM 83 CA GLY A 7 -5.610 -2.157 -16.764 1.00 33.31 C ATOM 84 C GLY A 7 -5.960 -2.925 -15.505 1.00 44.41 C ATOM 85 O GLY A 7 -5.302 -2.780 -14.475 1.00 64.33 O ATOM 0 H GLY A 7 -3.526 -1.948 -16.668 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.428 -1.481 -17.013 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.508 -2.855 -17.595 1.00 33.31 H new ATOM 89 N THR A 8 -7.004 -3.745 -15.586 1.00 13.31 N ATOM 90 CA THR A 8 -7.444 -4.537 -14.444 1.00 70.34 C ATOM 91 C THR A 8 -6.570 -5.774 -14.263 1.00 24.33 C ATOM 92 O THR A 8 -6.015 -6.001 -13.189 1.00 53.31 O ATOM 93 CB THR A 8 -8.912 -4.979 -14.598 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.627 -4.029 -15.396 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.581 -5.114 -13.239 1.00 22.01 C ATOM 0 H THR A 8 -7.560 -3.878 -16.431 1.00 13.31 H new ATOM 0 HA THR A 8 -7.354 -3.899 -13.565 1.00 70.34 H new ATOM 0 HB THR A 8 -8.927 -5.951 -15.090 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.559 -4.317 -15.491 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.617 -5.427 -13.373 1.00 22.01 H new ATOM 0 HG22 THR A 8 -9.051 -5.858 -12.645 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.556 -4.154 -12.724 1.00 22.01 H new ATOM 103 N ARG A 9 -6.452 -6.569 -15.322 1.00 63.03 N ATOM 104 CA ARG A 9 -5.645 -7.783 -15.279 1.00 35.22 C ATOM 105 C ARG A 9 -4.241 -7.484 -14.762 1.00 62.21 C ATOM 106 O ARG A 9 -3.707 -8.220 -13.932 1.00 12.24 O ATOM 107 CB ARG A 9 -5.564 -8.416 -16.670 1.00 50.11 C ATOM 108 CG ARG A 9 -4.731 -9.686 -16.713 1.00 54.31 C ATOM 109 CD ARG A 9 -3.315 -9.408 -17.189 1.00 31.23 C ATOM 110 NE ARG A 9 -2.359 -9.392 -16.085 1.00 53.25 N ATOM 111 CZ ARG A 9 -1.047 -9.260 -16.250 1.00 74.41 C ATOM 112 NH1 ARG A 9 -0.538 -9.131 -17.468 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -0.242 -9.253 -15.195 1.00 42.11 N ATOM 0 H ARG A 9 -6.904 -6.394 -16.219 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.124 -8.484 -14.595 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -6.573 -8.641 -17.017 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -5.142 -7.691 -17.366 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -4.701 -10.136 -15.721 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -5.204 -10.410 -17.377 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -3.020 -10.168 -17.913 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -3.288 -8.449 -17.706 1.00 31.23 H new ATOM 0 HE ARG A 9 -2.718 -9.487 -15.135 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -1.154 -9.133 -18.281 1.00 43.15 H new ATOM 0 HH12 ARG A 9 0.469 -9.030 -17.592 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -0.630 -9.349 -14.257 1.00 42.11 H new ATOM 0 HH22 ARG A 9 0.765 -9.152 -15.322 1.00 42.11 H new ATOM 127 N GLN A 10 -3.650 -6.403 -15.259 1.00 2.21 N ATOM 128 CA GLN A 10 -2.308 -6.009 -14.846 1.00 65.23 C ATOM 129 C GLN A 10 -2.200 -5.951 -13.327 1.00 0.55 C ATOM 130 O GLN A 10 -1.134 -6.191 -12.759 1.00 51.15 O ATOM 131 CB GLN A 10 -1.945 -4.650 -15.448 1.00 4.11 C ATOM 132 CG GLN A 10 -1.317 -4.744 -16.829 1.00 74.01 C ATOM 133 CD GLN A 10 0.133 -5.186 -16.781 1.00 42.22 C ATOM 134 OE1 GLN A 10 0.490 -6.106 -16.044 1.00 13.10 O ATOM 135 NE2 GLN A 10 0.977 -4.533 -17.571 1.00 2.11 N ATOM 0 H GLN A 10 -4.078 -5.785 -15.948 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.608 -6.760 -15.212 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.844 -4.037 -15.508 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.254 -4.138 -14.778 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -1.887 -5.447 -17.436 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -1.381 -3.773 -17.320 1.00 74.01 H new ATOM 0 HE21 GLN A 10 0.638 -3.777 -18.166 1.00 2.11 H new ATOM 0 HE22 GLN A 10 1.965 -4.788 -17.583 1.00 2.11 H new ATOM 144 N CYS A 11 -3.311 -5.630 -12.671 1.00 12.13 N ATOM 145 CA CYS A 11 -3.342 -5.538 -11.217 1.00 65.14 C ATOM 146 C CYS A 11 -3.540 -6.915 -10.590 1.00 41.34 C ATOM 147 O CYS A 11 -2.947 -7.230 -9.558 1.00 2.11 O ATOM 148 CB CYS A 11 -4.460 -4.596 -10.768 1.00 10.03 C ATOM 149 SG CYS A 11 -4.650 -4.475 -8.960 1.00 1.12 S ATOM 0 H CYS A 11 -4.202 -5.429 -13.125 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.384 -5.139 -10.882 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.266 -3.601 -11.169 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.402 -4.935 -11.200 1.00 10.03 H new ATOM 154 N TRP A 12 -4.377 -7.731 -11.220 1.00 72.32 N ATOM 155 CA TRP A 12 -4.653 -9.075 -10.724 1.00 3.31 C ATOM 156 C TRP A 12 -3.361 -9.862 -10.535 1.00 33.15 C ATOM 157 O TRP A 12 -3.211 -10.600 -9.562 1.00 61.15 O ATOM 158 CB TRP A 12 -5.579 -9.817 -11.689 1.00 71.44 C ATOM 159 CG TRP A 12 -6.918 -9.160 -11.851 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.381 -8.068 -11.175 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.964 -9.558 -12.744 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.654 -7.761 -11.595 1.00 4.11 N ATOM 163 CE2 TRP A 12 -9.034 -8.660 -12.556 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.101 -10.582 -13.683 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.223 -8.759 -13.275 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.282 -10.678 -14.396 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.330 -9.771 -14.189 1.00 44.03 C ATOM 0 H TRP A 12 -4.876 -7.486 -12.075 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.146 -8.983 -9.756 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.096 -9.887 -12.664 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.723 -10.836 -11.331 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.829 -7.525 -10.422 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.223 -6.989 -11.247 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.299 -11.286 -13.850 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.032 -8.061 -13.116 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.399 -11.466 -15.125 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.240 -9.873 -14.762 1.00 44.03 H new ATOM 178 N GLY A 13 -2.430 -9.697 -11.471 1.00 71.22 N ATOM 179 CA GLY A 13 -1.163 -10.400 -11.386 1.00 42.02 C ATOM 180 C GLY A 13 -0.501 -10.241 -10.032 1.00 40.21 C ATOM 181 O GLY A 13 -0.372 -11.195 -9.265 1.00 54.21 O ATOM 0 H GLY A 13 -2.531 -9.090 -12.285 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.325 -11.459 -11.586 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.492 -10.028 -12.161 1.00 42.02 H new ATOM 185 N PRO A 14 -0.066 -9.010 -9.723 1.00 4.43 N ATOM 186 CA PRO A 14 0.596 -8.700 -8.452 1.00 22.31 C ATOM 187 C PRO A 14 -0.363 -8.765 -7.269 1.00 31.34 C ATOM 188 O PRO A 14 0.048 -9.017 -6.136 1.00 32.04 O ATOM 189 CB PRO A 14 1.101 -7.270 -8.654 1.00 13.02 C ATOM 190 CG PRO A 14 0.192 -6.689 -9.682 1.00 33.44 C ATOM 191 CD PRO A 14 -0.186 -7.826 -10.590 1.00 22.03 C ATOM 0 HA PRO A 14 1.385 -9.415 -8.218 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.062 -6.702 -7.725 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.138 -7.260 -8.991 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.691 -6.250 -9.218 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.689 -5.894 -10.238 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.199 -7.712 -10.976 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.478 -7.890 -11.452 1.00 22.03 H new ATOM 199 N CYS A 15 -1.644 -8.537 -7.539 1.00 62.23 N ATOM 200 CA CYS A 15 -2.663 -8.569 -6.496 1.00 3.44 C ATOM 201 C CYS A 15 -2.809 -9.976 -5.921 1.00 30.12 C ATOM 202 O CYS A 15 -3.062 -10.148 -4.729 1.00 73.25 O ATOM 203 CB CYS A 15 -4.007 -8.091 -7.052 1.00 74.34 C ATOM 204 SG CYS A 15 -5.338 -8.010 -5.811 1.00 62.22 S ATOM 0 H CYS A 15 -2.001 -8.328 -8.471 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.349 -7.899 -5.695 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.875 -7.103 -7.493 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.314 -8.760 -7.856 1.00 74.34 H new ATOM 209 N LYS A 16 -2.648 -10.978 -6.778 1.00 64.42 N ATOM 210 CA LYS A 16 -2.760 -12.370 -6.357 1.00 3.12 C ATOM 211 C LYS A 16 -1.650 -12.732 -5.376 1.00 25.42 C ATOM 212 O LYS A 16 -1.885 -13.425 -4.386 1.00 50.24 O ATOM 213 CB LYS A 16 -2.703 -13.298 -7.574 1.00 71.40 C ATOM 214 CG LYS A 16 -3.649 -14.483 -7.479 1.00 31.03 C ATOM 215 CD LYS A 16 -3.112 -15.549 -6.537 1.00 10.24 C ATOM 216 CE LYS A 16 -1.854 -16.199 -7.090 1.00 12.14 C ATOM 217 NZ LYS A 16 -2.056 -16.716 -8.471 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.439 -10.853 -7.769 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.719 -12.497 -5.856 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -2.941 -12.724 -8.470 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.684 -13.666 -7.693 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.624 -14.144 -7.129 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.797 -14.912 -8.470 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -2.896 -15.103 -5.566 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -3.875 -16.310 -6.375 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -1.041 -15.473 -7.090 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.551 -17.017 -6.437 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -1.309 -17.403 -8.697 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -2.984 -17.181 -8.535 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.016 -15.926 -9.147 1.00 44.01 H new ATOM 231 N LYS A 17 -0.441 -12.260 -5.657 1.00 20.43 N ATOM 232 CA LYS A 17 0.705 -12.532 -4.798 1.00 52.42 C ATOM 233 C LYS A 17 0.429 -12.087 -3.365 1.00 3.52 C ATOM 234 O LYS A 17 0.601 -12.861 -2.423 1.00 41.22 O ATOM 235 CB LYS A 17 1.950 -11.819 -5.333 1.00 61.20 C ATOM 236 CG LYS A 17 3.247 -12.318 -4.720 1.00 31.15 C ATOM 237 CD LYS A 17 3.737 -13.584 -5.404 1.00 5.45 C ATOM 238 CE LYS A 17 5.237 -13.766 -5.228 1.00 32.53 C ATOM 239 NZ LYS A 17 5.718 -15.030 -5.852 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.229 -11.687 -6.474 1.00 20.43 H new ATOM 0 HA LYS A 17 0.880 -13.608 -4.799 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.996 -11.948 -6.414 1.00 61.20 H new ATOM 0 HB3 LYS A 17 1.856 -10.750 -5.143 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.009 -11.543 -4.798 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.097 -12.512 -3.658 1.00 31.15 H new ATOM 0 HD2 LYS A 17 3.214 -14.447 -4.993 1.00 5.45 H new ATOM 0 HD3 LYS A 17 3.496 -13.542 -6.466 1.00 5.45 H new ATOM 0 HE2 LYS A 17 5.760 -12.919 -5.672 1.00 32.53 H new ATOM 0 HE3 LYS A 17 5.480 -13.770 -4.166 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 6.745 -15.118 -5.711 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 5.237 -15.840 -5.411 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 5.509 -15.016 -6.871 1.00 63.43 H new ATOM 253 N GLN A 18 0.001 -10.839 -3.210 1.00 3.42 N ATOM 254 CA GLN A 18 -0.299 -10.294 -1.891 1.00 74.11 C ATOM 255 C GLN A 18 -1.592 -10.885 -1.339 1.00 31.40 C ATOM 256 O GLN A 18 -1.659 -11.282 -0.175 1.00 41.21 O ATOM 257 CB GLN A 18 -0.410 -8.769 -1.960 1.00 50.14 C ATOM 258 CG GLN A 18 0.716 -8.113 -2.741 1.00 1.24 C ATOM 259 CD GLN A 18 0.924 -6.661 -2.355 1.00 33.51 C ATOM 260 OE1 GLN A 18 2.051 -6.227 -2.115 1.00 40.45 O ATOM 261 NE2 GLN A 18 -0.163 -5.901 -2.296 1.00 65.50 N ATOM 0 H GLN A 18 -0.146 -10.186 -3.980 1.00 3.42 H new ATOM 0 HA GLN A 18 0.517 -10.562 -1.220 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -1.362 -8.503 -2.418 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -0.420 -8.367 -0.947 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.640 -8.666 -2.573 1.00 1.24 H new ATOM 0 HG3 GLN A 18 0.498 -8.174 -3.807 1.00 1.24 H new ATOM 0 HE21 GLN A 18 -1.078 -6.302 -2.503 1.00 65.50 H new ATOM 0 HE22 GLN A 18 -0.083 -4.916 -2.044 1.00 65.50 H new ATOM 270 N THR A 19 -2.619 -10.941 -2.181 1.00 31.11 N ATOM 271 CA THR A 19 -3.910 -11.482 -1.778 1.00 55.23 C ATOM 272 C THR A 19 -4.497 -12.375 -2.866 1.00 11.43 C ATOM 273 O THR A 19 -4.741 -11.927 -3.987 1.00 51.24 O ATOM 274 CB THR A 19 -4.914 -10.359 -1.455 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.325 -9.707 -2.662 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.299 -9.341 -0.506 1.00 74.11 C ATOM 0 H THR A 19 -2.581 -10.618 -3.148 1.00 31.11 H new ATOM 0 HA THR A 19 -3.737 -12.075 -0.880 1.00 55.23 H new ATOM 0 HB THR A 19 -5.782 -10.806 -0.971 1.00 50.44 H new ATOM 0 HG1 THR A 19 -4.990 -10.208 -3.435 1.00 72.12 H new ATOM 0 HG21 THR A 19 -5.026 -8.557 -0.292 1.00 74.11 H new ATOM 0 HG22 THR A 19 -4.014 -9.835 0.423 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.416 -8.900 -0.968 1.00 74.11 H new ATOM 284 N THR A 20 -4.722 -13.640 -2.529 1.00 61.13 N ATOM 285 CA THR A 20 -5.279 -14.597 -3.477 1.00 1.13 C ATOM 286 C THR A 20 -6.439 -13.985 -4.256 1.00 5.33 C ATOM 287 O THR A 20 -6.630 -14.279 -5.437 1.00 5.34 O ATOM 288 CB THR A 20 -5.769 -15.873 -2.766 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.331 -15.540 -1.493 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.627 -16.860 -2.580 1.00 3.31 C ATOM 0 H THR A 20 -4.527 -14.027 -1.605 1.00 61.13 H new ATOM 0 HA THR A 20 -4.478 -14.861 -4.168 1.00 1.13 H new ATOM 0 HB THR A 20 -6.533 -16.339 -3.388 1.00 61.25 H new ATOM 0 HG1 THR A 20 -6.641 -16.357 -1.049 1.00 10.11 H new ATOM 0 HG21 THR A 20 -4.996 -17.753 -2.076 1.00 3.31 H new ATOM 0 HG22 THR A 20 -4.221 -17.134 -3.554 1.00 3.31 H new ATOM 0 HG23 THR A 20 -3.844 -16.401 -1.977 1.00 3.31 H new ATOM 298 N CYS A 21 -7.211 -13.135 -3.588 1.00 64.14 N ATOM 299 CA CYS A 21 -8.353 -12.482 -4.218 1.00 5.11 C ATOM 300 C CYS A 21 -7.891 -11.448 -5.241 1.00 40.40 C ATOM 301 O CYS A 21 -7.548 -10.319 -4.888 1.00 21.12 O ATOM 302 CB CYS A 21 -9.231 -11.812 -3.159 1.00 1.52 C ATOM 303 SG CYS A 21 -10.336 -12.958 -2.274 1.00 50.33 S ATOM 0 H CYS A 21 -7.067 -12.882 -2.610 1.00 64.14 H new ATOM 0 HA CYS A 21 -8.937 -13.243 -4.735 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.589 -11.311 -2.434 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.834 -11.040 -3.638 1.00 1.52 H new ATOM 308 N THR A 22 -7.888 -11.842 -6.511 1.00 14.00 N ATOM 309 CA THR A 22 -7.469 -10.950 -7.586 1.00 51.41 C ATOM 310 C THR A 22 -8.444 -9.790 -7.750 1.00 53.53 C ATOM 311 O THR A 22 -8.081 -8.730 -8.257 1.00 3.31 O ATOM 312 CB THR A 22 -7.352 -11.702 -8.925 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.328 -12.749 -8.985 1.00 3.21 O ATOM 314 CG2 THR A 22 -5.960 -12.290 -9.097 1.00 14.31 C ATOM 0 H THR A 22 -8.171 -12.772 -6.820 1.00 14.00 H new ATOM 0 HA THR A 22 -6.489 -10.560 -7.310 1.00 51.41 H new ATOM 0 HB THR A 22 -7.531 -10.991 -9.732 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.249 -13.222 -9.840 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.902 -12.816 -10.050 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.222 -11.488 -9.080 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.757 -12.988 -8.285 1.00 14.31 H new ATOM 322 N ASN A 23 -9.682 -9.999 -7.316 1.00 53.41 N ATOM 323 CA ASN A 23 -10.711 -8.969 -7.415 1.00 34.21 C ATOM 324 C ASN A 23 -10.190 -7.630 -6.901 1.00 20.55 C ATOM 325 O ASN A 23 -10.057 -7.426 -5.694 1.00 5.23 O ATOM 326 CB ASN A 23 -11.954 -9.383 -6.625 1.00 61.22 C ATOM 327 CG ASN A 23 -13.220 -8.746 -7.166 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.726 -9.138 -8.217 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.738 -7.757 -6.445 1.00 73.14 N ATOM 0 H ASN A 23 -9.998 -10.871 -6.892 1.00 53.41 H new ATOM 0 HA ASN A 23 -10.978 -8.856 -8.466 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.055 -10.468 -6.654 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.827 -9.102 -5.579 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.589 -7.290 -6.757 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.284 -7.465 -5.579 1.00 73.14 H new ATOM 336 N SER A 24 -9.898 -6.721 -7.825 1.00 54.05 N ATOM 337 CA SER A 24 -9.389 -5.402 -7.466 1.00 34.31 C ATOM 338 C SER A 24 -9.792 -4.362 -8.507 1.00 44.51 C ATOM 339 O SER A 24 -10.387 -4.691 -9.534 1.00 53.52 O ATOM 340 CB SER A 24 -7.866 -5.440 -7.330 1.00 75.00 C ATOM 341 OG SER A 24 -7.366 -4.203 -6.851 1.00 22.34 O ATOM 0 H SER A 24 -10.005 -6.873 -8.828 1.00 54.05 H new ATOM 0 HA SER A 24 -9.826 -5.120 -6.508 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.578 -6.241 -6.648 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.417 -5.668 -8.297 1.00 75.00 H new ATOM 0 HG SER A 24 -7.998 -3.823 -6.205 1.00 22.34 H new ATOM 347 N LYS A 25 -9.466 -3.103 -8.234 1.00 3.11 N ATOM 348 CA LYS A 25 -9.792 -2.014 -9.146 1.00 42.00 C ATOM 349 C LYS A 25 -8.589 -1.097 -9.350 1.00 25.42 C ATOM 350 O LYS A 25 -8.101 -0.477 -8.404 1.00 61.41 O ATOM 351 CB LYS A 25 -10.975 -1.207 -8.606 1.00 42.44 C ATOM 352 CG LYS A 25 -12.318 -1.650 -9.161 1.00 20.30 C ATOM 353 CD LYS A 25 -13.225 -0.465 -9.443 1.00 61.22 C ATOM 354 CE LYS A 25 -14.121 -0.154 -8.254 1.00 34.25 C ATOM 355 NZ LYS A 25 -15.315 0.641 -8.652 1.00 70.51 N1+ ATOM 0 H LYS A 25 -8.976 -2.812 -7.388 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.064 -2.448 -10.108 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -10.995 -1.290 -7.519 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.823 -0.154 -8.842 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.164 -2.217 -10.079 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -12.803 -2.319 -8.450 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -12.620 0.409 -9.682 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -13.840 -0.676 -10.318 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -14.444 -1.086 -7.789 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -13.552 0.396 -7.505 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -15.900 0.832 -7.814 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -15.008 1.541 -9.073 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -15.872 0.106 -9.348 1.00 70.51 H new ATOM 369 N CYS A 26 -8.117 -1.015 -10.589 1.00 32.25 N ATOM 370 CA CYS A 26 -6.974 -0.174 -10.918 1.00 41.13 C ATOM 371 C CYS A 26 -7.419 1.249 -11.245 1.00 2.13 C ATOM 372 O CYS A 26 -7.926 1.516 -12.334 1.00 2.40 O ATOM 373 CB CYS A 26 -6.204 -0.763 -12.102 1.00 14.14 C ATOM 374 SG CYS A 26 -4.458 -0.249 -12.184 1.00 22.13 S ATOM 0 H CYS A 26 -8.509 -1.522 -11.382 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.319 -0.140 -10.047 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.249 -1.851 -12.046 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.701 -0.471 -13.027 1.00 14.14 H new ATOM 379 N MET A 27 -7.228 2.156 -10.293 1.00 14.44 N ATOM 380 CA MET A 27 -7.610 3.551 -10.481 1.00 2.23 C ATOM 381 C MET A 27 -6.433 4.479 -10.194 1.00 31.21 C ATOM 382 O MET A 27 -5.669 4.257 -9.256 1.00 4.41 O ATOM 383 CB MET A 27 -8.788 3.906 -9.572 1.00 42.02 C ATOM 384 CG MET A 27 -8.552 3.564 -8.110 1.00 64.14 C ATOM 385 SD MET A 27 -9.887 4.132 -7.040 1.00 13.43 S ATOM 386 CE MET A 27 -9.923 2.821 -5.819 1.00 12.31 C ATOM 0 H MET A 27 -6.812 1.951 -9.385 1.00 14.44 H new ATOM 0 HA MET A 27 -7.910 3.684 -11.520 1.00 2.23 H new ATOM 0 HB2 MET A 27 -8.994 4.973 -9.658 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.677 3.380 -9.921 1.00 42.02 H new ATOM 0 HG2 MET A 27 -8.443 2.484 -8.006 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.614 4.012 -7.783 1.00 64.14 H new ATOM 0 HE1 MET A 27 -10.701 3.029 -5.085 1.00 12.31 H new ATOM 0 HE2 MET A 27 -10.133 1.871 -6.311 1.00 12.31 H new ATOM 0 HE3 MET A 27 -8.957 2.764 -5.318 1.00 12.31 H new ATOM 396 N ASN A 28 -6.294 5.519 -11.010 1.00 52.54 N ATOM 397 CA ASN A 28 -5.210 6.481 -10.844 1.00 2.02 C ATOM 398 C ASN A 28 -3.852 5.790 -10.924 1.00 30.13 C ATOM 399 O ASN A 28 -2.913 6.159 -10.221 1.00 54.41 O ATOM 400 CB ASN A 28 -5.347 7.209 -9.505 1.00 14.20 C ATOM 401 CG ASN A 28 -6.558 8.120 -9.463 1.00 24.05 C ATOM 402 OD1 ASN A 28 -7.688 7.662 -9.291 1.00 41.04 O ATOM 403 ND2 ASN A 28 -6.328 9.418 -9.622 1.00 74.35 N ATOM 0 H ASN A 28 -6.918 5.717 -11.792 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.276 7.208 -11.653 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -5.419 6.476 -8.702 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.448 7.796 -9.320 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -7.104 10.079 -9.604 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -5.375 9.754 -9.762 1.00 74.35 H new ATOM 410 N GLY A 29 -3.757 4.783 -11.787 1.00 74.33 N ATOM 411 CA GLY A 29 -2.511 4.055 -11.943 1.00 71.42 C ATOM 412 C GLY A 29 -2.069 3.381 -10.660 1.00 42.04 C ATOM 413 O GLY A 29 -0.878 3.144 -10.452 1.00 24.02 O ATOM 0 H GLY A 29 -4.520 4.458 -12.381 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.629 3.303 -12.723 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.732 4.741 -12.276 1.00 71.42 H new ATOM 417 N LYS A 30 -3.027 3.071 -9.795 1.00 63.53 N ATOM 418 CA LYS A 30 -2.732 2.420 -8.524 1.00 43.44 C ATOM 419 C LYS A 30 -3.558 1.149 -8.359 1.00 71.13 C ATOM 420 O LYS A 30 -4.698 1.072 -8.819 1.00 11.40 O ATOM 421 CB LYS A 30 -3.009 3.376 -7.361 1.00 33.24 C ATOM 422 CG LYS A 30 -2.467 4.777 -7.584 1.00 74.01 C ATOM 423 CD LYS A 30 -2.095 5.446 -6.271 1.00 25.24 C ATOM 424 CE LYS A 30 -1.518 6.835 -6.496 1.00 11.40 C ATOM 425 NZ LYS A 30 -2.585 7.869 -6.592 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.017 3.260 -9.951 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.676 2.149 -8.520 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.085 3.433 -7.197 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.570 2.966 -6.452 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.591 4.731 -8.231 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.214 5.379 -8.102 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -2.977 5.516 -5.635 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -1.368 4.830 -5.741 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -0.843 7.085 -5.678 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -0.925 6.838 -7.411 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 -2.152 8.802 -6.745 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 -3.215 7.645 -7.388 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -3.135 7.884 -5.709 1.00 10.43 H new ATOM 439 N CYS A 31 -2.977 0.153 -7.698 1.00 43.43 N ATOM 440 CA CYS A 31 -3.660 -1.115 -7.470 1.00 4.11 C ATOM 441 C CYS A 31 -4.116 -1.235 -6.019 1.00 40.43 C ATOM 442 O CYS A 31 -3.296 -1.268 -5.100 1.00 21.25 O ATOM 443 CB CYS A 31 -2.740 -2.285 -7.826 1.00 55.25 C ATOM 444 SG CYS A 31 -3.455 -3.924 -7.482 1.00 65.24 S ATOM 0 H CYS A 31 -2.035 0.200 -7.311 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.540 -1.145 -8.112 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.487 -2.226 -8.885 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.808 -2.183 -7.270 1.00 55.25 H new ATOM 449 N LYS A 32 -5.427 -1.299 -5.819 1.00 74.21 N ATOM 450 CA LYS A 32 -5.994 -1.417 -4.481 1.00 53.14 C ATOM 451 C LYS A 32 -6.756 -2.729 -4.327 1.00 52.43 C ATOM 452 O LYS A 32 -7.919 -2.833 -4.718 1.00 3.45 O ATOM 453 CB LYS A 32 -6.925 -0.237 -4.194 1.00 62.41 C ATOM 454 CG LYS A 32 -7.731 -0.394 -2.915 1.00 24.11 C ATOM 455 CD LYS A 32 -6.828 -0.620 -1.713 1.00 63.34 C ATOM 456 CE LYS A 32 -7.415 -0.004 -0.453 1.00 71.20 C ATOM 457 NZ LYS A 32 -8.686 -0.669 -0.050 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.119 -1.271 -6.568 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.174 -1.408 -3.763 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.332 0.675 -4.130 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.610 -0.114 -5.033 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -8.337 0.497 -2.754 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -8.419 -1.233 -3.018 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -6.681 -1.690 -1.562 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -5.846 -0.188 -1.907 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -6.692 -0.080 0.359 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -7.597 1.058 -0.619 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -9.045 -0.231 0.822 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -9.390 -0.560 -0.808 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -8.511 -1.680 0.117 1.00 24.04 H new ATOM 471 N CYS A 33 -6.094 -3.727 -3.752 1.00 32.12 N ATOM 472 CA CYS A 33 -6.709 -5.034 -3.544 1.00 63.03 C ATOM 473 C CYS A 33 -7.916 -4.925 -2.617 1.00 61.42 C ATOM 474 O CYS A 33 -7.912 -4.145 -1.664 1.00 15.41 O ATOM 475 CB CYS A 33 -5.690 -6.013 -2.958 1.00 75.43 C ATOM 476 SG CYS A 33 -4.650 -6.838 -4.205 1.00 63.24 S ATOM 0 H CYS A 33 -5.132 -3.657 -3.421 1.00 32.12 H new ATOM 0 HA CYS A 33 -7.047 -5.407 -4.511 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -5.046 -5.477 -2.261 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.220 -6.772 -2.383 1.00 75.43 H new ATOM 481 N TYR A 34 -8.948 -5.711 -2.904 1.00 11.34 N ATOM 482 CA TYR A 34 -10.163 -5.702 -2.098 1.00 13.21 C ATOM 483 C TYR A 34 -10.107 -6.775 -1.015 1.00 65.13 C ATOM 484 O TYR A 34 -10.602 -6.580 0.094 1.00 3.32 O ATOM 485 CB TYR A 34 -11.389 -5.921 -2.985 1.00 53.31 C ATOM 486 CG TYR A 34 -11.815 -4.686 -3.747 1.00 31.41 C ATOM 487 CD1 TYR A 34 -12.067 -4.741 -5.112 1.00 74.15 C ATOM 488 CD2 TYR A 34 -11.962 -3.464 -3.102 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.456 -3.615 -5.813 1.00 23.02 C ATOM 490 CE2 TYR A 34 -12.350 -2.333 -3.794 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.596 -2.413 -5.149 1.00 70.55 C ATOM 492 OH TYR A 34 -12.982 -1.290 -5.842 1.00 44.45 O ATOM 0 H TYR A 34 -8.967 -6.362 -3.689 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.241 -4.728 -1.615 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.175 -6.720 -3.695 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.219 -6.259 -2.365 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -11.957 -5.680 -5.635 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.770 -3.397 -2.041 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.649 -3.675 -6.874 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -12.460 -1.391 -3.277 1.00 71.21 H new ATOM 0 HH TYR A 34 -13.034 -0.528 -5.228 1.00 44.45 H new ATOM 502 N GLY A 35 -9.497 -7.910 -1.347 1.00 60.11 N ATOM 503 CA GLY A 35 -9.386 -8.998 -0.393 1.00 31.44 C ATOM 504 C GLY A 35 -10.642 -9.845 -0.330 1.00 22.31 C ATOM 505 O GLY A 35 -11.640 -9.538 -0.982 1.00 24.14 O ATOM 0 H GLY A 35 -9.078 -8.095 -2.259 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.539 -9.629 -0.663 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.177 -8.590 0.596 1.00 31.44 H new ATOM 509 N CYS A 36 -10.593 -10.915 0.456 1.00 75.53 N ATOM 510 CA CYS A 36 -11.733 -11.810 0.601 1.00 65.11 C ATOM 511 C CYS A 36 -12.624 -11.374 1.761 1.00 41.33 C ATOM 512 O CYS A 36 -12.191 -11.341 2.912 1.00 10.24 O ATOM 513 CB CYS A 36 -11.256 -13.248 0.823 1.00 42.43 C ATOM 514 SG CYS A 36 -10.139 -13.868 -0.476 1.00 34.34 S ATOM 0 H CYS A 36 -9.775 -11.183 1.003 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.316 -11.765 -0.319 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.746 -13.306 1.784 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -12.125 -13.903 0.883 1.00 42.43 H new ATOM 519 N VAL A 37 -13.872 -11.042 1.448 1.00 53.23 N ATOM 520 CA VAL A 37 -14.826 -10.609 2.464 1.00 44.41 C ATOM 521 C VAL A 37 -16.055 -11.510 2.483 1.00 14.31 C ATOM 522 O VAL A 37 -16.205 -12.392 1.638 1.00 1.24 O ATOM 523 CB VAL A 37 -15.272 -9.154 2.231 1.00 11.13 C ATOM 524 CG1 VAL A 37 -14.068 -8.226 2.189 1.00 21.55 C ATOM 525 CG2 VAL A 37 -16.084 -9.045 0.949 1.00 35.32 C ATOM 0 H VAL A 37 -14.247 -11.064 0.500 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.317 -10.675 3.425 1.00 44.41 H new ATOM 0 HB VAL A 37 -15.906 -8.849 3.063 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -14.403 -7.202 2.023 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -13.531 -8.283 3.136 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.405 -8.526 1.377 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -16.391 -8.010 0.800 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -15.476 -9.368 0.104 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.968 -9.679 1.023 1.00 35.32 H new