USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 177 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 1 ASP N :NH3+ -137:sc= 0.0665 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= -0.0477 (180deg=-0.253) USER MOD Single : A 9 GLN : amide:sc= -0.124 K(o=-0.12,f=-0.98) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.360 -7.583 -4.641 1.00 34.44 N ATOM 2 CA ASP A 1 4.310 -7.365 -5.725 1.00 3.23 C ATOM 3 C ASP A 1 5.448 -6.455 -5.274 1.00 45.40 C ATOM 4 O ASP A 1 5.621 -6.204 -4.081 1.00 72.00 O ATOM 5 CB ASP A 1 3.603 -6.756 -6.937 1.00 22.14 C ATOM 6 CG ASP A 1 4.091 -7.343 -8.247 1.00 31.14 C ATOM 7 OD1 ASP A 1 3.302 -7.371 -9.215 1.00 23.02 O ATOM 8 OD2 ASP A 1 5.262 -7.774 -8.304 1.00 15.31 O ATOM 0 H1 ASP A 1 3.088 -8.587 -4.614 1.00 34.44 H new ATOM 0 H2 ASP A 1 3.799 -7.319 -3.736 1.00 34.44 H new ATOM 0 H3 ASP A 1 2.514 -6.999 -4.798 1.00 34.44 H new ATOM 0 HA ASP A 1 4.730 -8.330 -6.007 1.00 3.23 H new ATOM 0 HB2 ASP A 1 2.529 -6.919 -6.847 1.00 22.14 H new ATOM 0 HB3 ASP A 1 3.763 -5.678 -6.943 1.00 22.14 H new ATOM 13 N ARG A 2 6.223 -5.964 -6.236 1.00 1.30 N ATOM 14 CA ARG A 2 7.346 -5.083 -5.938 1.00 23.42 C ATOM 15 C ARG A 2 7.013 -3.638 -6.295 1.00 4.44 C ATOM 16 O ARG A 2 7.480 -2.705 -5.641 1.00 54.44 O ATOM 17 CB ARG A 2 8.592 -5.535 -6.702 1.00 43.40 C ATOM 18 CG ARG A 2 9.173 -6.846 -6.200 1.00 22.34 C ATOM 19 CD ARG A 2 10.633 -6.998 -6.599 1.00 34.42 C ATOM 20 NE ARG A 2 11.248 -8.174 -5.988 1.00 15.31 N ATOM 21 CZ ARG A 2 12.471 -8.599 -6.281 1.00 62.34 C ATOM 22 NH1 ARG A 2 13.207 -7.949 -7.172 1.00 50.21 N ATOM 23 NH2 ARG A 2 12.961 -9.677 -5.683 1.00 24.41 N ATOM 0 H ARG A 2 6.094 -6.161 -7.228 1.00 1.30 H new ATOM 0 HA ARG A 2 7.545 -5.137 -4.868 1.00 23.42 H new ATOM 0 HB2 ARG A 2 8.342 -5.639 -7.758 1.00 43.40 H new ATOM 0 HB3 ARG A 2 9.354 -4.759 -6.629 1.00 43.40 H new ATOM 0 HG2 ARG A 2 9.085 -6.892 -5.115 1.00 22.34 H new ATOM 0 HG3 ARG A 2 8.596 -7.679 -6.603 1.00 22.34 H new ATOM 0 HD2 ARG A 2 10.706 -7.073 -7.684 1.00 34.42 H new ATOM 0 HD3 ARG A 2 11.184 -6.106 -6.303 1.00 34.42 H new ATOM 0 HE ARG A 2 10.708 -8.697 -5.299 1.00 15.31 H new ATOM 0 HH11 ARG A 2 12.834 -7.120 -7.634 1.00 50.21 H new ATOM 0 HH12 ARG A 2 14.146 -8.278 -7.395 1.00 50.21 H new ATOM 0 HH21 ARG A 2 12.398 -10.180 -4.997 1.00 24.41 H new ATOM 0 HH22 ARG A 2 13.901 -10.003 -5.909 1.00 24.41 H new ATOM 37 N GLN A 3 6.205 -3.461 -7.335 1.00 23.30 N ATOM 38 CA GLN A 3 5.812 -2.129 -7.779 1.00 33.23 C ATOM 39 C GLN A 3 4.849 -1.487 -6.786 1.00 33.03 C ATOM 40 O GLN A 3 5.156 -0.456 -6.187 1.00 53.43 O ATOM 41 CB GLN A 3 5.164 -2.200 -9.163 1.00 33.55 C ATOM 42 CG GLN A 3 5.976 -2.992 -10.175 1.00 1.22 C ATOM 43 CD GLN A 3 6.358 -2.168 -11.389 1.00 32.12 C ATOM 44 OE1 GLN A 3 5.808 -2.351 -12.475 1.00 61.14 O ATOM 45 NE2 GLN A 3 7.304 -1.254 -11.210 1.00 43.15 N ATOM 0 H GLN A 3 5.810 -4.223 -7.886 1.00 23.30 H new ATOM 0 HA GLN A 3 6.709 -1.513 -7.837 1.00 33.23 H new ATOM 0 HB2 GLN A 3 4.176 -2.651 -9.070 1.00 33.55 H new ATOM 0 HB3 GLN A 3 5.018 -1.187 -9.539 1.00 33.55 H new ATOM 0 HG2 GLN A 3 6.880 -3.367 -9.696 1.00 1.22 H new ATOM 0 HG3 GLN A 3 5.402 -3.861 -10.496 1.00 1.22 H new ATOM 0 HE21 GLN A 3 7.733 -1.137 -10.292 1.00 43.15 H new ATOM 0 HE22 GLN A 3 7.602 -0.669 -11.991 1.00 43.15 H new ATOM 54 N ILE A 4 3.684 -2.103 -6.616 1.00 32.10 N ATOM 55 CA ILE A 4 2.677 -1.591 -5.695 1.00 34.51 C ATOM 56 C ILE A 4 2.330 -2.626 -4.629 1.00 41.23 C ATOM 57 O ILE A 4 1.311 -3.311 -4.721 1.00 2.10 O ATOM 58 CB ILE A 4 1.390 -1.185 -6.437 1.00 11.50 C ATOM 59 CG1 ILE A 4 1.051 -2.213 -7.518 1.00 22.55 C ATOM 60 CG2 ILE A 4 1.546 0.200 -7.047 1.00 12.50 C ATOM 61 CD1 ILE A 4 -0.434 -2.382 -7.747 1.00 54.11 C ATOM 0 H ILE A 4 3.414 -2.957 -7.104 1.00 32.10 H new ATOM 0 HA ILE A 4 3.105 -0.710 -5.217 1.00 34.51 H new ATOM 0 HB ILE A 4 0.569 -1.156 -5.720 1.00 11.50 H new ATOM 0 HG12 ILE A 4 1.523 -1.913 -8.454 1.00 22.55 H new ATOM 0 HG13 ILE A 4 1.479 -3.176 -7.239 1.00 22.55 H new ATOM 0 HG21 ILE A 4 0.629 0.473 -7.568 1.00 12.50 H new ATOM 0 HG22 ILE A 4 1.745 0.925 -6.258 1.00 12.50 H new ATOM 0 HG23 ILE A 4 2.377 0.195 -7.753 1.00 12.50 H new ATOM 0 HD11 ILE A 4 -0.600 -3.126 -8.526 1.00 54.11 H new ATOM 0 HD12 ILE A 4 -0.909 -2.712 -6.823 1.00 54.11 H new ATOM 0 HD13 ILE A 4 -0.865 -1.430 -8.057 1.00 54.11 H new ATOM 73 N LYS A 5 3.184 -2.733 -3.617 1.00 12.22 N ATOM 74 CA LYS A 5 2.968 -3.681 -2.530 1.00 51.03 C ATOM 75 C LYS A 5 1.712 -3.327 -1.741 1.00 13.02 C ATOM 76 O LYS A 5 1.009 -4.209 -1.246 1.00 62.24 O ATOM 77 CB LYS A 5 4.180 -3.703 -1.597 1.00 24.31 C ATOM 78 CG LYS A 5 4.410 -2.391 -0.867 1.00 63.21 C ATOM 79 CD LYS A 5 3.825 -2.423 0.535 1.00 63.01 C ATOM 80 CE LYS A 5 4.731 -1.718 1.533 1.00 51.31 C ATOM 81 NZ LYS A 5 6.004 -2.460 1.748 1.00 51.14 N ATOM 0 H LYS A 5 4.033 -2.175 -3.527 1.00 12.22 H new ATOM 0 HA LYS A 5 2.835 -4.671 -2.966 1.00 51.03 H new ATOM 0 HB2 LYS A 5 4.049 -4.499 -0.864 1.00 24.31 H new ATOM 0 HB3 LYS A 5 5.070 -3.947 -2.177 1.00 24.31 H new ATOM 0 HG2 LYS A 5 5.479 -2.187 -0.811 1.00 63.21 H new ATOM 0 HG3 LYS A 5 3.959 -1.575 -1.432 1.00 63.21 H new ATOM 0 HD2 LYS A 5 2.845 -1.947 0.532 1.00 63.01 H new ATOM 0 HD3 LYS A 5 3.676 -3.457 0.845 1.00 63.01 H new ATOM 0 HE2 LYS A 5 4.953 -0.713 1.175 1.00 51.31 H new ATOM 0 HE3 LYS A 5 4.209 -1.610 2.484 1.00 51.31 H new ATOM 0 HZ1 LYS A 5 6.407 -2.198 2.670 1.00 51.14 H new ATOM 0 HZ2 LYS A 5 5.817 -3.483 1.730 1.00 51.14 H new ATOM 0 HZ3 LYS A 5 6.678 -2.218 0.994 1.00 51.14 H new ATOM 95 N ILE A 6 1.435 -2.032 -1.628 1.00 34.41 N ATOM 96 CA ILE A 6 0.262 -1.563 -0.901 1.00 34.42 C ATOM 97 C ILE A 6 -1.014 -2.193 -1.451 1.00 0.43 C ATOM 98 O ILE A 6 -1.972 -2.422 -0.713 1.00 75.33 O ATOM 99 CB ILE A 6 0.134 -0.030 -0.967 1.00 61.00 C ATOM 100 CG1 ILE A 6 -0.122 0.421 -2.407 1.00 20.44 C ATOM 101 CG2 ILE A 6 1.389 0.630 -0.415 1.00 13.12 C ATOM 102 CD1 ILE A 6 -1.590 0.565 -2.742 1.00 42.25 C ATOM 0 H ILE A 6 2.007 -1.289 -2.031 1.00 34.41 H new ATOM 0 HA ILE A 6 0.394 -1.864 0.138 1.00 34.42 H new ATOM 0 HB ILE A 6 -0.714 0.276 -0.354 1.00 61.00 H new ATOM 0 HG12 ILE A 6 0.376 1.376 -2.574 1.00 20.44 H new ATOM 0 HG13 ILE A 6 0.330 -0.298 -3.090 1.00 20.44 H new ATOM 0 HG21 ILE A 6 1.284 1.714 -0.468 1.00 13.12 H new ATOM 0 HG22 ILE A 6 1.531 0.330 0.623 1.00 13.12 H new ATOM 0 HG23 ILE A 6 2.252 0.320 -1.004 1.00 13.12 H new ATOM 0 HD11 ILE A 6 -1.697 0.887 -3.778 1.00 42.25 H new ATOM 0 HD12 ILE A 6 -2.090 -0.394 -2.607 1.00 42.25 H new ATOM 0 HD13 ILE A 6 -2.043 1.306 -2.083 1.00 42.25 H new ATOM 114 N TRP A 7 -1.017 -2.470 -2.749 1.00 74.24 N ATOM 115 CA TRP A 7 -2.175 -3.075 -3.398 1.00 71.14 C ATOM 116 C TRP A 7 -2.479 -4.445 -2.802 1.00 72.13 C ATOM 117 O TRP A 7 -3.606 -4.715 -2.385 1.00 64.31 O ATOM 118 CB TRP A 7 -1.933 -3.202 -4.903 1.00 74.23 C ATOM 119 CG TRP A 7 -3.166 -3.566 -5.674 1.00 52.23 C ATOM 120 CD1 TRP A 7 -3.679 -4.818 -5.857 1.00 64.45 C ATOM 121 CD2 TRP A 7 -4.040 -2.668 -6.367 1.00 43.41 C ATOM 122 NE1 TRP A 7 -4.818 -4.753 -6.623 1.00 11.05 N ATOM 123 CE2 TRP A 7 -5.061 -3.445 -6.947 1.00 55.42 C ATOM 124 CE3 TRP A 7 -4.059 -1.283 -6.552 1.00 55.42 C ATOM 125 CZ2 TRP A 7 -6.089 -2.881 -7.699 1.00 61.10 C ATOM 126 CZ3 TRP A 7 -5.080 -0.725 -7.299 1.00 3.00 C ATOM 127 CH2 TRP A 7 -6.083 -1.523 -7.864 1.00 54.33 C ATOM 0 H TRP A 7 -0.232 -2.286 -3.373 1.00 74.24 H new ATOM 0 HA TRP A 7 -3.035 -2.427 -3.229 1.00 71.14 H new ATOM 0 HB2 TRP A 7 -1.542 -2.258 -5.282 1.00 74.23 H new ATOM 0 HB3 TRP A 7 -1.167 -3.958 -5.078 1.00 74.23 H new ATOM 0 HD1 TRP A 7 -3.252 -5.726 -5.458 1.00 64.45 H new ATOM 0 HE1 TRP A 7 -5.390 -5.550 -6.904 1.00 11.05 H new ATOM 0 HE3 TRP A 7 -3.290 -0.660 -6.119 1.00 55.42 H new ATOM 0 HZ2 TRP A 7 -6.863 -3.494 -8.136 1.00 61.10 H new ATOM 0 HZ3 TRP A 7 -5.105 0.344 -7.449 1.00 3.00 H new ATOM 0 HH2 TRP A 7 -6.867 -1.057 -8.442 1.00 54.33 H new ATOM 138 N PHE A 8 -1.468 -5.307 -2.765 1.00 13.01 N ATOM 139 CA PHE A 8 -1.629 -6.650 -2.220 1.00 64.10 C ATOM 140 C PHE A 8 -1.658 -6.618 -0.695 1.00 34.32 C ATOM 141 O PHE A 8 -2.165 -7.540 -0.055 1.00 5.41 O ATOM 142 CB PHE A 8 -0.494 -7.557 -2.700 1.00 63.04 C ATOM 143 CG PHE A 8 -0.962 -8.704 -3.550 1.00 44.20 C ATOM 144 CD1 PHE A 8 -1.393 -8.490 -4.849 1.00 53.11 C ATOM 145 CD2 PHE A 8 -0.970 -9.996 -3.049 1.00 53.23 C ATOM 146 CE1 PHE A 8 -1.824 -9.543 -5.634 1.00 32.12 C ATOM 147 CE2 PHE A 8 -1.400 -11.053 -3.829 1.00 44.24 C ATOM 148 CZ PHE A 8 -1.828 -10.826 -5.123 1.00 32.13 C ATOM 0 H PHE A 8 -0.529 -5.100 -3.106 1.00 13.01 H new ATOM 0 HA PHE A 8 -2.579 -7.048 -2.576 1.00 64.10 H new ATOM 0 HB2 PHE A 8 0.220 -6.962 -3.269 1.00 63.04 H new ATOM 0 HB3 PHE A 8 0.037 -7.950 -1.833 1.00 63.04 H new ATOM 0 HD1 PHE A 8 -1.392 -7.489 -5.253 1.00 53.11 H new ATOM 0 HD2 PHE A 8 -0.637 -10.179 -2.038 1.00 53.23 H new ATOM 0 HE1 PHE A 8 -2.157 -9.363 -6.645 1.00 32.12 H new ATOM 0 HE2 PHE A 8 -1.401 -12.056 -3.427 1.00 44.24 H new ATOM 0 HZ PHE A 8 -2.165 -11.650 -5.734 1.00 32.13 H new ATOM 158 N GLN A 9 -1.112 -5.552 -0.120 1.00 42.43 N ATOM 159 CA GLN A 9 -1.075 -5.400 1.329 1.00 25.34 C ATOM 160 C GLN A 9 -2.482 -5.429 1.916 1.00 20.21 C ATOM 161 O GLN A 9 -2.674 -5.790 3.076 1.00 22.34 O ATOM 162 CB GLN A 9 -0.378 -4.093 1.709 1.00 3.51 C ATOM 163 CG GLN A 9 -0.730 -3.598 3.103 1.00 41.34 C ATOM 164 CD GLN A 9 0.394 -2.807 3.743 1.00 63.52 C ATOM 165 OE1 GLN A 9 1.569 -3.144 3.592 1.00 2.21 O ATOM 166 NE2 GLN A 9 0.039 -1.750 4.463 1.00 44.44 N ATOM 0 H GLN A 9 -0.689 -4.780 -0.636 1.00 42.43 H new ATOM 0 HA GLN A 9 -0.512 -6.237 1.742 1.00 25.34 H new ATOM 0 HB2 GLN A 9 0.701 -4.234 1.644 1.00 3.51 H new ATOM 0 HB3 GLN A 9 -0.643 -3.325 0.982 1.00 3.51 H new ATOM 0 HG2 GLN A 9 -1.622 -2.975 3.048 1.00 41.34 H new ATOM 0 HG3 GLN A 9 -0.975 -4.451 3.736 1.00 41.34 H new ATOM 0 HE21 GLN A 9 -0.947 -1.508 4.561 1.00 44.44 H new ATOM 0 HE22 GLN A 9 0.752 -1.180 4.918 1.00 44.44 H new ATOM 175 N ASN A 10 -3.463 -5.046 1.106 1.00 14.31 N ATOM 176 CA ASN A 10 -4.854 -5.027 1.546 1.00 41.13 C ATOM 177 C ASN A 10 -5.326 -6.429 1.917 1.00 20.33 C ATOM 178 O ASN A 10 -6.391 -6.600 2.511 1.00 2.23 O ATOM 179 CB ASN A 10 -5.750 -4.449 0.448 1.00 23.31 C ATOM 180 CG ASN A 10 -6.398 -3.142 0.860 1.00 53.34 C ATOM 181 OD1 ASN A 10 -7.582 -3.102 1.196 1.00 2.03 O ATOM 182 ND2 ASN A 10 -5.624 -2.063 0.834 1.00 23.40 N ATOM 0 H ASN A 10 -3.321 -4.745 0.142 1.00 14.31 H new ATOM 0 HA ASN A 10 -4.921 -4.394 2.431 1.00 41.13 H new ATOM 0 HB2 ASN A 10 -5.159 -4.290 -0.454 1.00 23.31 H new ATOM 0 HB3 ASN A 10 -6.525 -5.173 0.197 1.00 23.31 H new ATOM 0 HD21 ASN A 10 -6.006 -1.155 1.099 1.00 23.40 H new ATOM 0 HD22 ASN A 10 -4.648 -2.142 0.549 1.00 23.40 H new ATOM 189 N ARG A 11 -4.526 -7.430 1.564 1.00 50.01 N ATOM 190 CA ARG A 11 -4.862 -8.818 1.860 1.00 41.54 C ATOM 191 C ARG A 11 -4.339 -9.222 3.235 1.00 63.43 C ATOM 192 O ARG A 11 -4.862 -10.143 3.863 1.00 53.24 O ATOM 193 CB ARG A 11 -4.283 -9.744 0.789 1.00 61.02 C ATOM 194 CG ARG A 11 -4.607 -9.311 -0.632 1.00 14.15 C ATOM 195 CD ARG A 11 -5.079 -10.483 -1.478 1.00 24.34 C ATOM 196 NE ARG A 11 -6.283 -11.103 -0.932 1.00 54.30 N ATOM 197 CZ ARG A 11 -6.850 -12.188 -1.448 1.00 52.41 C ATOM 198 NH1 ARG A 11 -6.324 -12.770 -2.516 1.00 62.14 N ATOM 199 NH2 ARG A 11 -7.946 -12.692 -0.895 1.00 23.21 N ATOM 0 H ARG A 11 -3.641 -7.306 1.073 1.00 50.01 H new ATOM 0 HA ARG A 11 -5.948 -8.911 1.862 1.00 41.54 H new ATOM 0 HB2 ARG A 11 -3.200 -9.790 0.908 1.00 61.02 H new ATOM 0 HB3 ARG A 11 -4.664 -10.753 0.948 1.00 61.02 H new ATOM 0 HG2 ARG A 11 -5.379 -8.541 -0.612 1.00 14.15 H new ATOM 0 HG3 ARG A 11 -3.723 -8.865 -1.088 1.00 14.15 H new ATOM 0 HD2 ARG A 11 -5.277 -10.140 -2.494 1.00 24.34 H new ATOM 0 HD3 ARG A 11 -4.285 -11.227 -1.541 1.00 24.34 H new ATOM 0 HE ARG A 11 -6.712 -10.680 -0.109 1.00 54.30 H new ATOM 0 HH11 ARG A 11 -5.482 -12.385 -2.944 1.00 62.14 H new ATOM 0 HH12 ARG A 11 -6.761 -13.603 -2.910 1.00 62.14 H new ATOM 0 HH21 ARG A 11 -8.354 -12.246 -0.073 1.00 23.21 H new ATOM 0 HH22 ARG A 11 -8.381 -13.525 -1.292 1.00 23.21 H new ATOM 213 N ARG A 12 -3.303 -8.529 3.696 1.00 41.03 N ATOM 214 CA ARG A 12 -2.708 -8.817 4.995 1.00 21.41 C ATOM 215 C ARG A 12 -2.787 -7.600 5.911 1.00 1.24 C ATOM 216 O ARG A 12 -1.834 -7.284 6.623 1.00 11.22 O ATOM 217 CB ARG A 12 -1.250 -9.249 4.828 1.00 60.34 C ATOM 218 CG ARG A 12 -0.460 -8.369 3.874 1.00 45.41 C ATOM 219 CD ARG A 12 1.028 -8.402 4.188 1.00 70.10 C ATOM 220 NE ARG A 12 1.689 -9.556 3.585 1.00 71.41 N ATOM 221 CZ ARG A 12 2.960 -9.873 3.805 1.00 70.32 C ATOM 222 NH1 ARG A 12 3.703 -9.127 4.610 1.00 42.53 N ATOM 223 NH2 ARG A 12 3.490 -10.940 3.219 1.00 0.43 N ATOM 0 H ARG A 12 -2.858 -7.764 3.189 1.00 41.03 H new ATOM 0 HA ARG A 12 -3.271 -9.631 5.452 1.00 21.41 H new ATOM 0 HB2 ARG A 12 -0.764 -9.241 5.803 1.00 60.34 H new ATOM 0 HB3 ARG A 12 -1.224 -10.277 4.467 1.00 60.34 H new ATOM 0 HG2 ARG A 12 -0.624 -8.702 2.849 1.00 45.41 H new ATOM 0 HG3 ARG A 12 -0.824 -7.343 3.938 1.00 45.41 H new ATOM 0 HD2 ARG A 12 1.495 -7.486 3.826 1.00 70.10 H new ATOM 0 HD3 ARG A 12 1.170 -8.426 5.268 1.00 70.10 H new ATOM 0 HE ARG A 12 1.145 -10.151 2.961 1.00 71.41 H new ATOM 0 HH11 ARG A 12 3.299 -8.307 5.063 1.00 42.53 H new ATOM 0 HH12 ARG A 12 4.679 -9.373 4.777 1.00 42.53 H new ATOM 0 HH21 ARG A 12 2.921 -11.517 2.599 1.00 0.43 H new ATOM 0 HH22 ARG A 12 4.466 -11.183 3.388 1.00 0.43 H new ATOM 237 N MET A 13 -3.929 -6.921 5.887 1.00 1.52 N ATOM 238 CA MET A 13 -4.132 -5.738 6.716 1.00 31.24 C ATOM 239 C MET A 13 -3.657 -5.987 8.144 1.00 23.32 C ATOM 240 O MET A 13 -2.593 -5.515 8.547 1.00 15.10 O ATOM 241 CB MET A 13 -5.609 -5.339 6.720 1.00 31.44 C ATOM 242 CG MET A 13 -6.555 -6.508 6.493 1.00 4.24 C ATOM 243 SD MET A 13 -8.119 -6.316 7.369 1.00 1.41 S ATOM 244 CE MET A 13 -9.276 -6.332 6.002 1.00 13.22 C ATOM 0 H MET A 13 -4.728 -7.169 5.303 1.00 1.52 H new ATOM 0 HA MET A 13 -3.544 -4.923 6.293 1.00 31.24 H new ATOM 0 HB2 MET A 13 -5.847 -4.869 7.674 1.00 31.44 H new ATOM 0 HB3 MET A 13 -5.777 -4.591 5.946 1.00 31.44 H new ATOM 0 HG2 MET A 13 -6.751 -6.610 5.426 1.00 4.24 H new ATOM 0 HG3 MET A 13 -6.072 -7.430 6.818 1.00 4.24 H new ATOM 0 HE1 MET A 13 -10.291 -6.222 6.383 1.00 13.22 H new ATOM 0 HE2 MET A 13 -9.051 -5.508 5.325 1.00 13.22 H new ATOM 0 HE3 MET A 13 -9.191 -7.276 5.464 1.00 13.22 H new ATOM 254 N LYS A 14 -4.451 -6.732 8.906 1.00 10.31 N ATOM 255 CA LYS A 14 -4.112 -7.045 10.289 1.00 3.11 C ATOM 256 C LYS A 14 -3.363 -8.371 10.379 1.00 54.01 C ATOM 257 O LYS A 14 -3.020 -8.828 11.469 1.00 5.51 O ATOM 258 CB LYS A 14 -5.378 -7.103 11.146 1.00 54.10 C ATOM 259 CG LYS A 14 -6.007 -5.743 11.395 1.00 53.13 C ATOM 260 CD LYS A 14 -7.525 -5.818 11.373 1.00 43.22 C ATOM 261 CE LYS A 14 -8.091 -6.052 12.765 1.00 54.32 C ATOM 262 NZ LYS A 14 -8.456 -7.479 12.983 1.00 63.13 N ATOM 0 H LYS A 14 -5.335 -7.131 8.588 1.00 10.31 H new ATOM 0 HA LYS A 14 -3.462 -6.255 10.665 1.00 3.11 H new ATOM 0 HB2 LYS A 14 -6.108 -7.748 10.657 1.00 54.10 H new ATOM 0 HB3 LYS A 14 -5.137 -7.564 12.104 1.00 54.10 H new ATOM 0 HG2 LYS A 14 -5.675 -5.359 12.359 1.00 53.13 H new ATOM 0 HG3 LYS A 14 -5.666 -5.039 10.636 1.00 53.13 H new ATOM 0 HD2 LYS A 14 -7.930 -4.892 10.965 1.00 43.22 H new ATOM 0 HD3 LYS A 14 -7.841 -6.624 10.710 1.00 43.22 H new ATOM 0 HE2 LYS A 14 -7.357 -5.747 13.511 1.00 54.32 H new ATOM 0 HE3 LYS A 14 -8.972 -5.426 12.909 1.00 54.32 H new ATOM 0 HZ1 LYS A 14 -8.838 -7.597 13.943 1.00 63.13 H new ATOM 0 HZ2 LYS A 14 -9.175 -7.764 12.287 1.00 63.13 H new ATOM 0 HZ3 LYS A 14 -7.611 -8.075 12.871 1.00 63.13 H new ATOM 276 N TRP A 15 -3.114 -8.983 9.227 1.00 5.10 N ATOM 277 CA TRP A 15 -2.404 -10.256 9.176 1.00 31.34 C ATOM 278 C TRP A 15 -0.969 -10.100 9.666 1.00 2.43 C ATOM 279 O TRP A 15 -0.402 -11.015 10.263 1.00 32.41 O ATOM 280 CB TRP A 15 -2.412 -10.812 7.751 1.00 1.43 C ATOM 281 CG TRP A 15 -2.279 -12.303 7.694 1.00 31.43 C ATOM 282 CD1 TRP A 15 -1.290 -13.015 7.078 1.00 22.21 C ATOM 283 CD2 TRP A 15 -3.167 -13.265 8.274 1.00 23.53 C ATOM 284 NE1 TRP A 15 -1.509 -14.362 7.240 1.00 0.01 N ATOM 285 CE2 TRP A 15 -2.653 -14.542 7.971 1.00 14.21 C ATOM 286 CE3 TRP A 15 -4.344 -13.173 9.022 1.00 24.30 C ATOM 287 CZ2 TRP A 15 -3.278 -15.714 8.389 1.00 53.40 C ATOM 288 CZ3 TRP A 15 -4.963 -14.337 9.436 1.00 62.32 C ATOM 289 CH2 TRP A 15 -4.429 -15.594 9.119 1.00 13.35 C ATOM 0 H TRP A 15 -3.393 -8.619 8.316 1.00 5.10 H new ATOM 0 HA TRP A 15 -2.918 -10.956 9.834 1.00 31.34 H new ATOM 0 HB2 TRP A 15 -3.339 -10.518 7.259 1.00 1.43 H new ATOM 0 HB3 TRP A 15 -1.596 -10.360 7.188 1.00 1.43 H new ATOM 0 HD1 TRP A 15 -0.458 -12.583 6.542 1.00 22.21 H new ATOM 0 HE1 TRP A 15 -0.916 -15.107 6.875 1.00 0.01 H new ATOM 0 HE3 TRP A 15 -4.762 -12.209 9.272 1.00 24.30 H new ATOM 0 HZ2 TRP A 15 -2.869 -16.683 8.146 1.00 53.40 H new ATOM 0 HZ3 TRP A 15 -5.874 -14.277 10.014 1.00 62.32 H new ATOM 0 HH2 TRP A 15 -4.936 -16.485 9.458 1.00 13.35 H new ATOM 300 N LYS A 16 -0.385 -8.934 9.411 1.00 0.30 N ATOM 301 CA LYS A 16 0.985 -8.656 9.827 1.00 15.23 C ATOM 302 C LYS A 16 1.133 -8.798 11.339 1.00 62.13 C ATOM 303 O LYS A 16 2.184 -9.205 11.834 1.00 5.32 O ATOM 304 CB LYS A 16 1.395 -7.247 9.394 1.00 1.42 C ATOM 305 CG LYS A 16 0.624 -6.145 10.100 1.00 3.52 C ATOM 306 CD LYS A 16 0.208 -5.048 9.134 1.00 72.30 C ATOM 307 CE LYS A 16 1.289 -3.988 8.994 1.00 24.11 C ATOM 308 NZ LYS A 16 1.394 -3.484 7.597 1.00 42.40 N ATOM 0 H LYS A 16 -0.840 -8.166 8.918 1.00 0.30 H new ATOM 0 HA LYS A 16 1.640 -9.382 9.345 1.00 15.23 H new ATOM 0 HB2 LYS A 16 2.460 -7.113 9.584 1.00 1.42 H new ATOM 0 HB3 LYS A 16 1.249 -7.150 8.318 1.00 1.42 H new ATOM 0 HG2 LYS A 16 -0.261 -6.567 10.576 1.00 3.52 H new ATOM 0 HG3 LYS A 16 1.240 -5.719 10.892 1.00 3.52 H new ATOM 0 HD2 LYS A 16 -0.005 -5.483 8.158 1.00 72.30 H new ATOM 0 HD3 LYS A 16 -0.714 -4.584 9.484 1.00 72.30 H new ATOM 0 HE2 LYS A 16 1.071 -3.157 9.665 1.00 24.11 H new ATOM 0 HE3 LYS A 16 2.248 -4.404 9.303 1.00 24.11 H new ATOM 0 HZ1 LYS A 16 2.142 -2.763 7.543 1.00 42.40 H new ATOM 0 HZ2 LYS A 16 1.627 -4.273 6.960 1.00 42.40 H new ATOM 0 HZ3 LYS A 16 0.487 -3.064 7.310 1.00 42.40 H new ATOM 322 N LYS A 17 0.074 -8.462 12.067 1.00 30.11 N ATOM 323 CA LYS A 17 0.085 -8.555 13.522 1.00 12.22 C ATOM 324 C LYS A 17 -0.353 -9.942 13.982 1.00 4.33 C ATOM 325 O LYS A 17 0.340 -10.932 13.746 1.00 51.14 O ATOM 326 CB LYS A 17 -0.834 -7.491 14.128 1.00 20.53 C ATOM 327 CG LYS A 17 -1.206 -7.763 15.576 1.00 41.42 C ATOM 328 CD LYS A 17 -1.666 -6.497 16.280 1.00 74.14 C ATOM 329 CE LYS A 17 -2.670 -6.805 17.380 1.00 31.21 C ATOM 330 NZ LYS A 17 -2.000 -7.255 18.632 1.00 52.22 N ATOM 0 H LYS A 17 -0.803 -8.123 11.673 1.00 30.11 H new ATOM 0 HA LYS A 17 1.105 -8.383 13.865 1.00 12.22 H new ATOM 0 HB2 LYS A 17 -0.344 -6.520 14.064 1.00 20.53 H new ATOM 0 HB3 LYS A 17 -1.745 -7.428 13.533 1.00 20.53 H new ATOM 0 HG2 LYS A 17 -1.998 -8.511 15.615 1.00 41.42 H new ATOM 0 HG3 LYS A 17 -0.347 -8.181 16.101 1.00 41.42 H new ATOM 0 HD2 LYS A 17 -0.804 -5.983 16.706 1.00 74.14 H new ATOM 0 HD3 LYS A 17 -2.116 -5.819 15.555 1.00 74.14 H new ATOM 0 HE2 LYS A 17 -3.267 -5.916 17.586 1.00 31.21 H new ATOM 0 HE3 LYS A 17 -3.358 -7.578 17.038 1.00 31.21 H new ATOM 0 HZ1 LYS A 17 -2.718 -7.455 19.357 1.00 52.22 H new ATOM 0 HZ2 LYS A 17 -1.451 -8.117 18.441 1.00 52.22 H new ATOM 0 HZ3 LYS A 17 -1.363 -6.507 18.973 1.00 52.22 H new TER 344 LYS A 17