USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 263 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 ASN : amide:sc= 0.446 K(o=1,f=-5!) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 175:sc= 0.599 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0815 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.137) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.871 X(o=-0.87,f=-0.68) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0331) USER MOD Single : A 18 GLN : amide:sc= -0.0207 X(o=-0.021,f=0) USER MOD Single : A 19 THR OG1 : rot 8:sc= 0.765 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0011 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.05 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 42:sc= 0.991 USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.166 (180deg=-0.478) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 161:sc= -0.032 (180deg=-0.327) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.728 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.046 0.316 -1.485 1.00 54.50 N ATOM 2 CA GLY A 1 2.761 0.943 -1.732 1.00 52.54 C ATOM 3 C GLY A 1 1.955 0.216 -2.791 1.00 24.32 C ATOM 4 O GLY A 1 2.286 -0.908 -3.169 1.00 14.00 O ATOM 0 H1 GLY A 1 4.195 0.223 -0.460 1.00 54.50 H new ATOM 0 H2 GLY A 1 4.063 -0.626 -1.925 1.00 54.50 H new ATOM 0 H3 GLY A 1 4.802 0.902 -1.893 1.00 54.50 H new ATOM 0 HA2 GLY A 1 2.191 0.974 -0.804 1.00 52.54 H new ATOM 0 HA3 GLY A 1 2.918 1.975 -2.044 1.00 52.54 H new ATOM 8 N ASP A 2 0.895 0.857 -3.268 1.00 62.10 N ATOM 9 CA ASP A 2 0.039 0.264 -4.289 1.00 71.35 C ATOM 10 C ASP A 2 0.841 -0.075 -5.541 1.00 35.32 C ATOM 11 O ASP A 2 1.812 0.606 -5.872 1.00 65.54 O ATOM 12 CB ASP A 2 -1.104 1.217 -4.643 1.00 63.04 C ATOM 13 CG ASP A 2 -2.033 1.469 -3.472 1.00 61.13 C ATOM 14 OD1 ASP A 2 -2.221 2.648 -3.106 1.00 34.22 O ATOM 15 OD2 ASP A 2 -2.572 0.486 -2.920 1.00 0.23 O1- ATOM 0 H ASP A 2 0.607 1.787 -2.965 1.00 62.10 H new ATOM 0 HA ASP A 2 -0.379 -0.659 -3.886 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -0.689 2.165 -4.984 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.675 0.802 -5.473 1.00 63.04 H new ATOM 20 N ILE A 3 0.430 -1.133 -6.233 1.00 65.02 N ATOM 21 CA ILE A 3 1.111 -1.562 -7.448 1.00 62.21 C ATOM 22 C ILE A 3 0.666 -0.735 -8.649 1.00 1.00 C ATOM 23 O ILE A 3 -0.525 -0.648 -8.951 1.00 25.10 O ATOM 24 CB ILE A 3 0.853 -3.051 -7.741 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.316 -3.913 -6.564 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.562 -3.470 -9.021 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.262 -4.087 -5.492 1.00 33.10 C ATOM 0 H ILE A 3 -0.371 -1.708 -5.973 1.00 65.02 H new ATOM 0 HA ILE A 3 2.178 -1.412 -7.282 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.218 -3.198 -7.876 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.610 -4.894 -6.936 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.203 -3.462 -6.120 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.370 -4.525 -9.215 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.190 -2.875 -9.855 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.635 -3.311 -8.912 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.659 -4.708 -4.689 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.015 -3.111 -5.093 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.618 -4.567 -5.921 1.00 33.10 H new ATOM 39 N LYS A 4 1.630 -0.128 -9.333 1.00 42.23 N ATOM 40 CA LYS A 4 1.340 0.690 -10.504 1.00 60.33 C ATOM 41 C LYS A 4 0.905 -0.178 -11.681 1.00 34.13 C ATOM 42 O LYS A 4 1.511 -1.214 -11.957 1.00 0.02 O ATOM 43 CB LYS A 4 2.567 1.517 -10.891 1.00 0.52 C ATOM 44 CG LYS A 4 2.382 2.321 -12.167 1.00 53.23 C ATOM 45 CD LYS A 4 3.685 2.961 -12.617 1.00 21.10 C ATOM 46 CE LYS A 4 3.694 3.210 -14.117 1.00 14.23 C ATOM 47 NZ LYS A 4 2.505 3.990 -14.557 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.620 -0.188 -9.096 1.00 42.23 H new ATOM 0 HA LYS A 4 0.521 1.364 -10.251 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.808 2.198 -10.075 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.421 0.850 -11.012 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.003 1.671 -12.956 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.632 3.095 -12.005 1.00 53.23 H new ATOM 0 HD2 LYS A 4 3.830 3.904 -12.090 1.00 21.10 H new ATOM 0 HD3 LYS A 4 4.521 2.314 -12.349 1.00 21.10 H new ATOM 0 HE2 LYS A 4 4.602 3.747 -14.390 1.00 14.23 H new ATOM 0 HE3 LYS A 4 3.717 2.256 -14.643 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 2.622 4.270 -15.552 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 1.651 3.405 -14.460 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 2.411 4.841 -13.967 1.00 54.30 H new ATOM 61 N CYS A 5 -0.144 0.252 -12.372 1.00 10.41 N ATOM 62 CA CYS A 5 -0.659 -0.485 -13.520 1.00 21.11 C ATOM 63 C CYS A 5 -1.574 0.395 -14.366 1.00 1.33 C ATOM 64 O CYS A 5 -1.774 1.572 -14.063 1.00 73.11 O ATOM 65 CB CYS A 5 -1.418 -1.729 -13.055 1.00 60.55 C ATOM 66 SG CYS A 5 -2.732 -1.388 -11.841 1.00 4.21 S ATOM 0 H CYS A 5 -0.655 1.108 -12.157 1.00 10.41 H new ATOM 0 HA CYS A 5 0.189 -0.792 -14.133 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.859 -2.218 -13.924 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.709 -2.432 -12.619 1.00 60.55 H new ATOM 71 N SER A 6 -2.126 -0.183 -15.428 1.00 42.24 N ATOM 72 CA SER A 6 -3.017 0.550 -16.321 1.00 61.44 C ATOM 73 C SER A 6 -4.364 -0.156 -16.443 1.00 32.03 C ATOM 74 O SER A 6 -5.415 0.450 -16.240 1.00 63.32 O ATOM 75 CB SER A 6 -2.378 0.698 -17.703 1.00 50.22 C ATOM 76 OG SER A 6 -1.513 1.820 -17.747 1.00 20.54 O ATOM 0 H SER A 6 -1.972 -1.156 -15.691 1.00 42.24 H new ATOM 0 HA SER A 6 -3.183 1.541 -15.897 1.00 61.44 H new ATOM 0 HB2 SER A 6 -1.820 -0.206 -17.948 1.00 50.22 H new ATOM 0 HB3 SER A 6 -3.157 0.805 -18.458 1.00 50.22 H new ATOM 0 HG SER A 6 -1.116 1.892 -18.640 1.00 20.54 H new ATOM 82 N GLY A 7 -4.322 -1.443 -16.777 1.00 64.14 N ATOM 83 CA GLY A 7 -5.545 -2.210 -16.921 1.00 33.31 C ATOM 84 C GLY A 7 -5.923 -2.945 -15.650 1.00 44.41 C ATOM 85 O GLY A 7 -5.277 -2.780 -14.614 1.00 64.33 O ATOM 0 H GLY A 7 -3.464 -1.967 -16.950 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.358 -1.542 -17.206 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.425 -2.930 -17.731 1.00 33.31 H new ATOM 89 N THR A 8 -6.973 -3.755 -15.726 1.00 13.31 N ATOM 90 CA THR A 8 -7.438 -4.514 -14.571 1.00 70.34 C ATOM 91 C THR A 8 -6.579 -5.754 -14.347 1.00 24.33 C ATOM 92 O THR A 8 -6.032 -5.953 -13.262 1.00 53.31 O ATOM 93 CB THR A 8 -8.907 -4.946 -14.737 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.625 -3.960 -15.488 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.570 -5.140 -13.381 1.00 22.01 C ATOM 0 H THR A 8 -7.518 -3.903 -16.575 1.00 13.31 H new ATOM 0 HA THR A 8 -7.356 -3.856 -13.706 1.00 70.34 H new ATOM 0 HB THR A 8 -8.926 -5.895 -15.272 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.558 -4.242 -15.591 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.607 -5.445 -13.523 1.00 22.01 H new ATOM 0 HG22 THR A 8 -9.038 -5.911 -12.823 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.540 -4.203 -12.824 1.00 22.01 H new ATOM 103 N ARG A 9 -6.464 -6.584 -15.378 1.00 63.03 N ATOM 104 CA ARG A 9 -5.672 -7.805 -15.292 1.00 35.22 C ATOM 105 C ARG A 9 -4.267 -7.506 -14.777 1.00 62.21 C ATOM 106 O ARG A 9 -3.732 -8.240 -13.946 1.00 12.24 O ATOM 107 CB ARG A 9 -5.592 -8.484 -16.661 1.00 50.11 C ATOM 108 CG ARG A 9 -4.692 -9.708 -16.682 1.00 54.31 C ATOM 109 CD ARG A 9 -4.590 -10.301 -18.078 1.00 31.23 C ATOM 110 NE ARG A 9 -4.104 -11.678 -18.053 1.00 53.25 N ATOM 111 CZ ARG A 9 -4.161 -12.496 -19.099 1.00 74.41 C ATOM 112 NH1 ARG A 9 -4.679 -12.078 -20.245 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -3.698 -13.735 -18.999 1.00 42.11 N ATOM 0 H ARG A 9 -6.909 -6.433 -16.283 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.162 -8.478 -14.589 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -6.595 -8.776 -16.972 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -5.228 -7.764 -17.394 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -3.698 -9.436 -16.328 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -5.081 -10.459 -15.994 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -5.568 -10.270 -18.557 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -3.920 -9.691 -18.683 1.00 31.23 H new ATOM 0 HE ARG A 9 -3.699 -12.031 -17.186 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -5.036 -11.126 -20.326 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -4.721 -12.708 -21.046 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -3.298 -14.060 -18.119 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -3.742 -14.362 -19.802 1.00 42.11 H new ATOM 127 N GLN A 10 -3.677 -6.424 -15.276 1.00 2.21 N ATOM 128 CA GLN A 10 -2.334 -6.030 -14.867 1.00 65.23 C ATOM 129 C GLN A 10 -2.225 -5.967 -13.346 1.00 0.55 C ATOM 130 O GLN A 10 -1.157 -6.203 -12.780 1.00 51.15 O ATOM 131 CB GLN A 10 -1.971 -4.674 -15.473 1.00 4.11 C ATOM 132 CG GLN A 10 -1.478 -4.762 -16.909 1.00 74.01 C ATOM 133 CD GLN A 10 -2.469 -5.451 -17.826 1.00 42.22 C ATOM 134 OE1 GLN A 10 -2.309 -6.626 -18.160 1.00 13.10 O ATOM 135 NE2 GLN A 10 -3.500 -4.723 -18.238 1.00 2.11 N ATOM 0 H GLN A 10 -4.108 -5.805 -15.963 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.634 -6.782 -15.232 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.845 -4.023 -15.437 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.200 -4.206 -14.861 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -1.280 -3.758 -17.283 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -0.532 -5.302 -16.932 1.00 74.01 H new ATOM 0 HE21 GLN A 10 -3.593 -3.753 -17.936 1.00 2.11 H new ATOM 0 HE22 GLN A 10 -4.200 -5.134 -18.856 1.00 2.11 H new ATOM 144 N CYS A 11 -3.336 -5.645 -12.692 1.00 12.13 N ATOM 145 CA CYS A 11 -3.366 -5.550 -11.237 1.00 65.14 C ATOM 146 C CYS A 11 -3.562 -6.925 -10.606 1.00 41.34 C ATOM 147 O CYS A 11 -2.963 -7.237 -9.576 1.00 2.11 O ATOM 148 CB CYS A 11 -4.485 -4.607 -10.790 1.00 10.03 C ATOM 149 SG CYS A 11 -4.662 -4.467 -8.983 1.00 1.12 S ATOM 0 H CYS A 11 -4.227 -5.445 -13.146 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.408 -5.150 -10.904 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.297 -3.616 -11.204 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.428 -4.955 -11.211 1.00 10.03 H new ATOM 154 N TRP A 12 -4.403 -7.741 -11.230 1.00 72.32 N ATOM 155 CA TRP A 12 -4.677 -9.083 -10.728 1.00 3.31 C ATOM 156 C TRP A 12 -3.384 -9.870 -10.542 1.00 33.15 C ATOM 157 O TRP A 12 -3.230 -10.608 -9.570 1.00 61.15 O ATOM 158 CB TRP A 12 -5.608 -9.828 -11.687 1.00 71.44 C ATOM 159 CG TRP A 12 -6.948 -9.175 -11.840 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.408 -8.081 -11.165 1.00 73.05 C ATOM 161 CD2 TRP A 12 -8.001 -9.576 -12.723 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.685 -7.778 -11.575 1.00 4.11 N ATOM 163 CE2 TRP A 12 -9.071 -8.680 -12.531 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.144 -10.605 -13.659 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.265 -8.784 -13.239 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.330 -10.706 -14.361 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.377 -9.799 -14.148 1.00 44.03 C ATOM 0 H TRP A 12 -4.907 -7.498 -12.083 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.165 -8.988 -9.758 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.131 -9.897 -12.665 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.747 -10.848 -11.328 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.851 -7.534 -10.419 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.253 -7.007 -11.224 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.342 -11.308 -13.830 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.074 -8.088 -13.076 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.452 -11.497 -15.086 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.291 -9.904 -14.714 1.00 44.03 H new ATOM 178 N GLY A 13 -2.457 -9.707 -11.481 1.00 71.22 N ATOM 179 CA GLY A 13 -1.188 -10.409 -11.400 1.00 42.02 C ATOM 180 C GLY A 13 -0.522 -10.248 -10.049 1.00 40.21 C ATOM 181 O GLY A 13 -0.391 -11.201 -9.280 1.00 54.21 O ATOM 0 H GLY A 13 -2.561 -9.102 -12.296 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.349 -11.469 -11.598 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.520 -10.037 -12.177 1.00 42.02 H new ATOM 185 N PRO A 14 -0.083 -9.017 -9.744 1.00 4.43 N ATOM 186 CA PRO A 14 0.583 -8.707 -8.475 1.00 22.31 C ATOM 187 C PRO A 14 -0.373 -8.768 -7.289 1.00 31.34 C ATOM 188 O PRO A 14 0.042 -9.021 -6.156 1.00 32.04 O ATOM 189 CB PRO A 14 1.089 -7.277 -8.682 1.00 13.02 C ATOM 190 CG PRO A 14 0.178 -6.697 -9.707 1.00 33.44 C ATOM 191 CD PRO A 14 -0.204 -7.835 -10.612 1.00 22.03 C ATOM 0 HA PRO A 14 1.371 -9.423 -8.241 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.054 -6.707 -7.754 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.124 -7.269 -9.023 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.703 -6.256 -9.241 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.674 -5.903 -10.266 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.218 -7.720 -10.996 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.458 -7.901 -11.475 1.00 22.03 H new ATOM 199 N CYS A 15 -1.654 -8.534 -7.554 1.00 62.23 N ATOM 200 CA CYS A 15 -2.669 -8.563 -6.508 1.00 3.44 C ATOM 201 C CYS A 15 -2.814 -9.966 -5.928 1.00 30.12 C ATOM 202 O CYS A 15 -3.061 -10.135 -4.734 1.00 73.25 O ATOM 203 CB CYS A 15 -4.014 -8.086 -7.061 1.00 74.34 C ATOM 204 SG CYS A 15 -5.340 -7.995 -5.816 1.00 62.22 S ATOM 0 H CYS A 15 -2.014 -8.322 -8.485 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.352 -7.891 -5.710 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.882 -7.101 -7.508 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.326 -8.759 -7.860 1.00 74.34 H new ATOM 209 N LYS A 16 -2.659 -10.972 -6.783 1.00 64.42 N ATOM 210 CA LYS A 16 -2.771 -12.362 -6.357 1.00 3.12 C ATOM 211 C LYS A 16 -1.656 -12.723 -5.380 1.00 25.42 C ATOM 212 O LYS A 16 -1.886 -13.412 -4.386 1.00 50.24 O ATOM 213 CB LYS A 16 -2.721 -13.294 -7.569 1.00 71.40 C ATOM 214 CG LYS A 16 -3.665 -14.480 -7.464 1.00 31.03 C ATOM 215 CD LYS A 16 -3.120 -15.543 -6.524 1.00 10.24 C ATOM 216 CE LYS A 16 -1.859 -16.185 -7.080 1.00 12.14 C ATOM 217 NZ LYS A 16 -1.672 -17.572 -6.572 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.455 -10.850 -7.775 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.729 -12.484 -5.851 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -2.965 -12.724 -8.465 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.702 -13.661 -7.693 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.638 -14.142 -7.108 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.820 -14.912 -8.453 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -2.904 -15.096 -5.554 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -3.878 -16.309 -6.361 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -1.909 -16.201 -8.169 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -0.994 -15.580 -6.810 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -0.802 -17.975 -6.974 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -1.598 -17.555 -5.535 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.485 -18.157 -6.852 1.00 44.01 H new ATOM 231 N LYS A 17 -0.448 -12.252 -5.667 1.00 20.43 N ATOM 232 CA LYS A 17 0.703 -12.522 -4.814 1.00 52.42 C ATOM 233 C LYS A 17 0.434 -12.074 -3.380 1.00 3.52 C ATOM 234 O LYS A 17 0.609 -12.845 -2.437 1.00 41.22 O ATOM 235 CB LYS A 17 1.945 -11.812 -5.356 1.00 61.20 C ATOM 236 CG LYS A 17 3.248 -12.504 -4.994 1.00 31.15 C ATOM 237 CD LYS A 17 3.582 -13.615 -5.974 1.00 5.45 C ATOM 238 CE LYS A 17 4.412 -14.707 -5.318 1.00 32.53 C ATOM 239 NZ LYS A 17 5.710 -14.185 -4.805 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.240 -11.680 -6.486 1.00 20.43 H new ATOM 0 HA LYS A 17 0.879 -13.598 -4.814 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.869 -11.743 -6.441 1.00 61.20 H new ATOM 0 HB3 LYS A 17 1.966 -10.792 -4.973 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.057 -11.774 -4.981 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.175 -12.916 -3.987 1.00 31.15 H new ATOM 0 HD2 LYS A 17 2.660 -14.044 -6.367 1.00 5.45 H new ATOM 0 HD3 LYS A 17 4.128 -13.201 -6.822 1.00 5.45 H new ATOM 0 HE2 LYS A 17 3.848 -15.148 -4.496 1.00 32.53 H new ATOM 0 HE3 LYS A 17 4.600 -15.503 -6.039 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 6.289 -14.976 -4.457 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 6.215 -13.697 -5.572 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 5.533 -13.518 -4.027 1.00 63.43 H new ATOM 253 N GLN A 18 0.007 -10.825 -3.226 1.00 3.42 N ATOM 254 CA GLN A 18 -0.287 -10.276 -1.908 1.00 74.11 C ATOM 255 C GLN A 18 -1.578 -10.865 -1.348 1.00 31.40 C ATOM 256 O GLN A 18 -1.640 -11.258 -0.183 1.00 41.21 O ATOM 257 CB GLN A 18 -0.397 -8.752 -1.979 1.00 50.14 C ATOM 258 CG GLN A 18 0.948 -8.047 -2.050 1.00 1.24 C ATOM 259 CD GLN A 18 0.864 -6.586 -1.657 1.00 33.51 C ATOM 260 OE1 GLN A 18 1.671 -6.096 -0.867 1.00 40.45 O ATOM 261 NE2 GLN A 18 -0.118 -5.881 -2.207 1.00 65.50 N ATOM 0 H GLN A 18 -0.143 -10.175 -3.997 1.00 3.42 H new ATOM 0 HA GLN A 18 0.532 -10.543 -1.241 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.987 -8.479 -2.854 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -0.940 -8.394 -1.104 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.655 -8.555 -1.394 1.00 1.24 H new ATOM 0 HG3 GLN A 18 1.341 -8.124 -3.064 1.00 1.24 H new ATOM 0 HE21 GLN A 18 -0.765 -6.328 -2.857 1.00 65.50 H new ATOM 0 HE22 GLN A 18 -0.226 -4.893 -1.979 1.00 65.50 H new ATOM 270 N THR A 19 -2.608 -10.922 -2.186 1.00 31.11 N ATOM 271 CA THR A 19 -3.898 -11.461 -1.775 1.00 55.23 C ATOM 272 C THR A 19 -4.492 -12.355 -2.858 1.00 11.43 C ATOM 273 O THR A 19 -4.740 -11.909 -3.979 1.00 51.24 O ATOM 274 CB THR A 19 -4.899 -10.336 -1.448 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.322 -9.691 -2.655 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.276 -9.312 -0.512 1.00 74.11 C ATOM 0 H THR A 19 -2.574 -10.601 -3.154 1.00 31.11 H new ATOM 0 HA THR A 19 -3.721 -12.052 -0.877 1.00 55.23 H new ATOM 0 HB THR A 19 -5.762 -10.780 -0.952 1.00 50.44 H new ATOM 0 HG1 THR A 19 -4.977 -10.185 -3.428 1.00 72.12 H new ATOM 0 HG21 THR A 19 -5.002 -8.528 -0.296 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.981 -9.800 0.417 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.398 -8.873 -0.986 1.00 74.11 H new ATOM 284 N THR A 20 -4.717 -13.620 -2.518 1.00 61.13 N ATOM 285 CA THR A 20 -5.280 -14.577 -3.461 1.00 1.13 C ATOM 286 C THR A 20 -6.444 -13.967 -4.233 1.00 5.33 C ATOM 287 O THR A 20 -6.644 -14.263 -5.412 1.00 5.34 O ATOM 288 CB THR A 20 -5.765 -15.852 -2.746 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.323 -15.517 -1.470 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.621 -16.837 -2.562 1.00 3.31 C ATOM 0 H THR A 20 -4.517 -14.006 -1.595 1.00 61.13 H new ATOM 0 HA THR A 20 -4.484 -14.841 -4.157 1.00 1.13 H new ATOM 0 HB THR A 20 -6.531 -16.320 -3.365 1.00 61.25 H new ATOM 0 HG1 THR A 20 -6.630 -16.333 -1.023 1.00 10.11 H new ATOM 0 HG21 THR A 20 -4.987 -17.730 -2.055 1.00 3.31 H new ATOM 0 HG22 THR A 20 -4.218 -17.113 -3.537 1.00 3.31 H new ATOM 0 HG23 THR A 20 -3.836 -16.375 -1.962 1.00 3.31 H new ATOM 298 N CYS A 21 -7.211 -13.113 -3.563 1.00 64.14 N ATOM 299 CA CYS A 21 -8.356 -12.461 -4.186 1.00 5.11 C ATOM 300 C CYS A 21 -7.901 -11.429 -5.215 1.00 40.40 C ATOM 301 O CYS A 21 -7.558 -10.299 -4.868 1.00 21.12 O ATOM 302 CB CYS A 21 -9.226 -11.787 -3.123 1.00 1.52 C ATOM 303 SG CYS A 21 -10.344 -12.927 -2.246 1.00 50.33 S ATOM 0 H CYS A 21 -7.060 -12.856 -2.587 1.00 64.14 H new ATOM 0 HA CYS A 21 -8.943 -13.224 -4.697 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.578 -11.298 -2.395 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.820 -11.005 -3.597 1.00 1.52 H new ATOM 308 N THR A 22 -7.901 -11.828 -6.483 1.00 14.00 N ATOM 309 CA THR A 22 -7.488 -10.940 -7.563 1.00 51.41 C ATOM 310 C THR A 22 -8.465 -9.782 -7.727 1.00 53.53 C ATOM 311 O THR A 22 -8.109 -8.726 -8.247 1.00 3.31 O ATOM 312 CB THR A 22 -7.378 -11.696 -8.901 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.353 -12.743 -8.954 1.00 3.21 O ATOM 314 CG2 THR A 22 -5.985 -12.284 -9.076 1.00 14.31 C ATOM 0 H THR A 22 -8.182 -12.760 -6.787 1.00 14.00 H new ATOM 0 HA THR A 22 -6.507 -10.549 -7.292 1.00 51.41 H new ATOM 0 HB THR A 22 -7.562 -10.988 -9.710 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.277 -13.217 -9.808 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.930 -12.813 -10.027 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.247 -11.482 -9.064 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.778 -12.979 -8.262 1.00 14.31 H new ATOM 322 N ASN A 23 -9.700 -9.987 -7.278 1.00 53.41 N ATOM 323 CA ASN A 23 -10.729 -8.958 -7.375 1.00 34.21 C ATOM 324 C ASN A 23 -10.203 -7.614 -6.880 1.00 20.55 C ATOM 325 O ASN A 23 -10.055 -7.398 -5.678 1.00 5.23 O ATOM 326 CB ASN A 23 -11.963 -9.364 -6.567 1.00 61.22 C ATOM 327 CG ASN A 23 -13.237 -8.746 -7.108 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.745 -9.156 -8.152 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.761 -7.753 -6.398 1.00 73.14 N ATOM 0 H ASN A 23 -10.012 -10.856 -6.844 1.00 53.41 H new ATOM 0 HA ASN A 23 -11.007 -8.855 -8.424 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.058 -10.450 -6.574 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.829 -9.063 -5.528 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.618 -7.298 -6.712 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.306 -7.445 -5.538 1.00 73.14 H new ATOM 336 N SER A 24 -9.923 -6.713 -7.817 1.00 54.05 N ATOM 337 CA SER A 24 -9.411 -5.391 -7.476 1.00 34.31 C ATOM 338 C SER A 24 -9.807 -4.367 -8.534 1.00 44.51 C ATOM 339 O SER A 24 -10.411 -4.708 -9.552 1.00 53.52 O ATOM 340 CB SER A 24 -7.888 -5.432 -7.334 1.00 75.00 C ATOM 341 OG SER A 24 -7.388 -4.199 -6.847 1.00 22.34 O ATOM 0 H SER A 24 -10.042 -6.875 -8.817 1.00 54.05 H new ATOM 0 HA SER A 24 -9.849 -5.092 -6.524 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.604 -6.236 -6.655 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.435 -5.655 -8.300 1.00 75.00 H new ATOM 0 HG SER A 24 -7.975 -3.865 -6.137 1.00 22.34 H new ATOM 347 N LYS A 25 -9.463 -3.107 -8.288 1.00 3.11 N ATOM 348 CA LYS A 25 -9.780 -2.030 -9.219 1.00 42.00 C ATOM 349 C LYS A 25 -8.585 -1.100 -9.401 1.00 25.42 C ATOM 350 O LYS A 25 -8.129 -0.464 -8.451 1.00 61.41 O ATOM 351 CB LYS A 25 -10.987 -1.234 -8.717 1.00 42.44 C ATOM 352 CG LYS A 25 -11.909 -0.765 -9.829 1.00 20.30 C ATOM 353 CD LYS A 25 -12.753 0.422 -9.390 1.00 61.22 C ATOM 354 CE LYS A 25 -11.918 1.689 -9.287 1.00 34.25 C ATOM 355 NZ LYS A 25 -11.924 2.463 -10.559 1.00 70.51 N1+ ATOM 0 H LYS A 25 -8.964 -2.806 -7.451 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.022 -2.476 -10.184 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -11.555 -1.851 -8.021 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.634 -0.367 -8.159 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -11.317 -0.489 -10.702 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -12.561 -1.584 -10.132 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -13.565 0.576 -10.101 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -13.212 0.207 -8.425 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -12.303 2.313 -8.481 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -10.893 1.428 -9.026 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -11.568 3.424 -10.382 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -11.314 1.990 -11.256 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -12.895 2.516 -10.928 1.00 70.51 H new ATOM 369 N CYS A 26 -8.083 -1.023 -10.629 1.00 32.25 N ATOM 370 CA CYS A 26 -6.942 -0.169 -10.938 1.00 41.13 C ATOM 371 C CYS A 26 -7.397 1.252 -11.256 1.00 2.13 C ATOM 372 O CYS A 26 -7.862 1.532 -12.360 1.00 2.40 O ATOM 373 CB CYS A 26 -6.155 -0.742 -12.118 1.00 14.14 C ATOM 374 SG CYS A 26 -4.389 -0.295 -12.122 1.00 22.13 S ATOM 0 H CYS A 26 -8.449 -1.542 -11.427 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.295 -0.136 -10.061 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.244 -1.828 -12.107 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.609 -0.395 -13.046 1.00 14.14 H new ATOM 379 N MET A 27 -7.258 2.144 -10.281 1.00 14.44 N ATOM 380 CA MET A 27 -7.652 3.537 -10.458 1.00 2.23 C ATOM 381 C MET A 27 -6.488 4.474 -10.157 1.00 31.21 C ATOM 382 O MET A 27 -5.728 4.252 -9.215 1.00 4.41 O ATOM 383 CB MET A 27 -8.839 3.871 -9.554 1.00 42.02 C ATOM 384 CG MET A 27 -8.465 4.011 -8.087 1.00 64.14 C ATOM 385 SD MET A 27 -9.897 3.929 -6.994 1.00 13.43 S ATOM 386 CE MET A 27 -9.217 4.630 -5.492 1.00 12.31 C ATOM 0 H MET A 27 -6.876 1.927 -9.361 1.00 14.44 H new ATOM 0 HA MET A 27 -7.946 3.676 -11.498 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.294 4.801 -9.895 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.593 3.091 -9.655 1.00 42.02 H new ATOM 0 HG2 MET A 27 -7.762 3.222 -7.818 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.951 4.961 -7.936 1.00 64.14 H new ATOM 0 HE1 MET A 27 -9.985 4.647 -4.719 1.00 12.31 H new ATOM 0 HE2 MET A 27 -8.376 4.023 -5.155 1.00 12.31 H new ATOM 0 HE3 MET A 27 -8.875 5.647 -5.687 1.00 12.31 H new ATOM 396 N ASN A 28 -6.354 5.523 -10.964 1.00 52.54 N ATOM 397 CA ASN A 28 -5.280 6.494 -10.783 1.00 2.02 C ATOM 398 C ASN A 28 -3.915 5.819 -10.879 1.00 30.13 C ATOM 399 O ASN A 28 -2.975 6.195 -10.180 1.00 54.41 O ATOM 400 CB ASN A 28 -5.420 7.194 -9.430 1.00 14.20 C ATOM 401 CG ASN A 28 -4.753 8.555 -9.411 1.00 24.05 C ATOM 402 OD1 ASN A 28 -3.828 8.795 -8.637 1.00 41.04 O ATOM 403 ND2 ASN A 28 -5.223 9.456 -10.268 1.00 74.35 N ATOM 0 H ASN A 28 -6.975 5.722 -11.748 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.356 7.235 -11.578 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -6.477 7.307 -9.190 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.983 6.567 -8.653 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -4.814 10.390 -10.301 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -5.992 9.213 -10.892 1.00 74.35 H new ATOM 410 N GLY A 29 -3.814 4.822 -11.753 1.00 74.33 N ATOM 411 CA GLY A 29 -2.561 4.111 -11.927 1.00 71.42 C ATOM 412 C GLY A 29 -2.097 3.433 -10.652 1.00 42.04 C ATOM 413 O GLY A 29 -0.903 3.211 -10.457 1.00 24.02 O ATOM 0 H GLY A 29 -4.578 4.494 -12.344 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.677 3.363 -12.711 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.794 4.809 -12.263 1.00 71.42 H new ATOM 417 N LYS A 30 -3.045 3.103 -9.782 1.00 63.53 N ATOM 418 CA LYS A 30 -2.730 2.446 -8.519 1.00 43.44 C ATOM 419 C LYS A 30 -3.554 1.175 -8.347 1.00 71.13 C ATOM 420 O LYS A 30 -4.698 1.098 -8.795 1.00 11.40 O ATOM 421 CB LYS A 30 -2.989 3.397 -7.348 1.00 33.24 C ATOM 422 CG LYS A 30 -2.438 4.795 -7.565 1.00 74.01 C ATOM 423 CD LYS A 30 -2.027 5.444 -6.254 1.00 25.24 C ATOM 424 CE LYS A 30 -1.146 6.662 -6.486 1.00 11.40 C ATOM 425 NZ LYS A 30 -1.950 7.905 -6.638 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.039 3.280 -9.928 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.674 2.174 -8.532 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.063 3.462 -7.175 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.545 2.977 -6.445 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.578 4.748 -8.234 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.191 5.411 -8.056 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -2.917 5.738 -5.698 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -1.493 4.719 -5.640 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -0.456 6.776 -5.650 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -0.542 6.508 -7.380 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 -1.313 8.724 -6.710 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 -2.529 7.841 -7.499 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -2.570 8.020 -5.811 1.00 10.43 H new ATOM 439 N CYS A 31 -2.965 0.178 -7.693 1.00 43.43 N ATOM 440 CA CYS A 31 -3.645 -1.091 -7.461 1.00 4.11 C ATOM 441 C CYS A 31 -4.084 -1.213 -6.005 1.00 40.43 C ATOM 442 O CYS A 31 -3.257 -1.225 -5.093 1.00 21.25 O ATOM 443 CB CYS A 31 -2.727 -2.259 -7.828 1.00 55.25 C ATOM 444 SG CYS A 31 -3.455 -3.901 -7.520 1.00 65.24 S ATOM 0 H CYS A 31 -2.019 0.225 -7.315 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.532 -1.122 -8.094 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.463 -2.182 -8.883 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.801 -2.172 -7.260 1.00 55.25 H new ATOM 449 N LYS A 32 -5.393 -1.305 -5.793 1.00 74.21 N ATOM 450 CA LYS A 32 -5.945 -1.427 -4.450 1.00 53.14 C ATOM 451 C LYS A 32 -6.697 -2.745 -4.288 1.00 52.43 C ATOM 452 O LYS A 32 -7.863 -2.856 -4.669 1.00 3.45 O ATOM 453 CB LYS A 32 -6.881 -0.254 -4.150 1.00 62.41 C ATOM 454 CG LYS A 32 -7.369 -0.217 -2.713 1.00 24.11 C ATOM 455 CD LYS A 32 -8.620 -1.058 -2.526 1.00 63.34 C ATOM 456 CE LYS A 32 -9.336 -0.713 -1.230 1.00 71.20 C ATOM 457 NZ LYS A 32 -9.930 0.652 -1.271 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.092 -1.297 -6.536 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.116 -1.412 -3.742 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.363 0.679 -4.373 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.742 -0.308 -4.816 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -6.583 -0.581 -2.052 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -7.576 0.814 -2.425 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -9.294 -0.901 -3.368 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -8.352 -2.115 -2.525 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -10.121 -1.445 -1.043 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -8.634 -0.779 -0.399 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -10.661 0.735 -0.536 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -9.187 1.359 -1.101 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -10.357 0.817 -2.205 1.00 24.04 H new ATOM 471 N CYS A 33 -6.024 -3.740 -3.723 1.00 32.12 N ATOM 472 CA CYS A 33 -6.627 -5.050 -3.510 1.00 63.03 C ATOM 473 C CYS A 33 -7.828 -4.950 -2.572 1.00 61.42 C ATOM 474 O CYS A 33 -7.767 -4.285 -1.537 1.00 15.41 O ATOM 475 CB CYS A 33 -5.597 -6.023 -2.935 1.00 75.43 C ATOM 476 SG CYS A 33 -4.599 -6.880 -4.196 1.00 63.24 S ATOM 0 H CYS A 33 -5.058 -3.664 -3.403 1.00 32.12 H new ATOM 0 HA CYS A 33 -6.971 -5.424 -4.474 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -4.930 -5.477 -2.268 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.114 -6.767 -2.329 1.00 75.43 H new ATOM 481 N TYR A 34 -8.917 -5.615 -2.941 1.00 11.34 N ATOM 482 CA TYR A 34 -10.131 -5.599 -2.134 1.00 13.21 C ATOM 483 C TYR A 34 -10.088 -6.687 -1.065 1.00 65.13 C ATOM 484 O TYR A 34 -10.580 -6.500 0.047 1.00 3.32 O ATOM 485 CB TYR A 34 -11.362 -5.790 -3.023 1.00 53.31 C ATOM 486 CG TYR A 34 -11.706 -4.572 -3.850 1.00 31.41 C ATOM 487 CD1 TYR A 34 -12.037 -4.691 -5.194 1.00 74.15 C ATOM 488 CD2 TYR A 34 -11.701 -3.302 -3.287 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.351 -3.581 -5.953 1.00 23.02 C ATOM 490 CE2 TYR A 34 -12.015 -2.186 -4.038 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.340 -2.330 -5.370 1.00 70.55 C ATOM 492 OH TYR A 34 -12.652 -1.222 -6.122 1.00 44.45 O ATOM 0 H TYR A 34 -8.984 -6.171 -3.793 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.196 -4.630 -1.639 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.191 -6.635 -3.690 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.216 -6.046 -2.396 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -12.049 -5.668 -5.653 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.447 -3.185 -2.244 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.604 -3.691 -6.997 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -12.006 -1.206 -3.584 1.00 71.21 H new ATOM 0 HH TYR A 34 -12.599 -0.420 -5.561 1.00 44.45 H new ATOM 502 N GLY A 35 -9.496 -7.826 -1.411 1.00 60.11 N ATOM 503 CA GLY A 35 -9.400 -8.928 -0.472 1.00 31.44 C ATOM 504 C GLY A 35 -10.672 -9.750 -0.409 1.00 22.31 C ATOM 505 O GLY A 35 -11.654 -9.441 -1.085 1.00 24.14 O ATOM 0 H GLY A 35 -9.081 -8.005 -2.325 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.569 -9.573 -0.757 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.174 -8.537 0.520 1.00 31.44 H new ATOM 509 N CYS A 36 -10.654 -10.802 0.402 1.00 75.53 N ATOM 510 CA CYS A 36 -11.814 -11.674 0.549 1.00 65.11 C ATOM 511 C CYS A 36 -12.719 -11.189 1.677 1.00 41.33 C ATOM 512 O CYS A 36 -12.296 -11.088 2.829 1.00 10.24 O ATOM 513 CB CYS A 36 -11.366 -13.111 0.822 1.00 42.43 C ATOM 514 SG CYS A 36 -10.238 -13.791 -0.436 1.00 34.34 S ATOM 0 H CYS A 36 -9.849 -11.072 0.968 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.378 -11.647 -0.383 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.874 -13.148 1.794 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -12.248 -13.749 0.887 1.00 42.43 H new ATOM 519 N VAL A 37 -13.969 -10.889 1.338 1.00 53.23 N ATOM 520 CA VAL A 37 -14.936 -10.415 2.322 1.00 44.41 C ATOM 521 C VAL A 37 -16.023 -11.456 2.568 1.00 14.31 C ATOM 522 O VAL A 37 -16.004 -12.539 1.984 1.00 1.24 O ATOM 523 CB VAL A 37 -15.594 -9.098 1.872 1.00 11.13 C ATOM 524 CG1 VAL A 37 -14.541 -8.023 1.648 1.00 21.55 C ATOM 525 CG2 VAL A 37 -16.420 -9.317 0.613 1.00 35.32 C ATOM 0 H VAL A 37 -14.336 -10.966 0.389 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.388 -10.240 3.248 1.00 44.41 H new ATOM 0 HB VAL A 37 -16.263 -8.759 2.663 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -15.025 -7.100 1.330 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -13.998 -7.847 2.576 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.844 -8.351 0.877 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -16.878 -8.375 0.310 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -15.775 -9.681 -0.187 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -17.200 -10.052 0.813 1.00 35.32 H new TER 535 VAL A 37