USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 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+ 152:sc= -0.957 (180deg=-2.48!) USER MOD Single : A 3 GLN : amide:sc= -0.0616 K(o=-0.062,f=-1.3) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 169:sc= 0 (180deg=-0.151) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0.723 (180deg=0.704) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 8.252 -6.822 -6.021 1.00 60.12 N ATOM 2 CA ASP A 1 8.320 -5.457 -6.530 1.00 23.11 C ATOM 3 C ASP A 1 7.506 -4.510 -5.655 1.00 12.34 C ATOM 4 O ASP A 1 7.105 -4.863 -4.546 1.00 23.54 O ATOM 5 CB ASP A 1 7.814 -5.402 -7.972 1.00 15.40 C ATOM 6 CG ASP A 1 8.761 -4.655 -8.890 1.00 60.02 C ATOM 7 OD1 ASP A 1 9.866 -5.175 -9.153 1.00 72.03 O ATOM 8 OD2 ASP A 1 8.398 -3.551 -9.347 1.00 35.15 O ATOM 0 H1 ASP A 1 8.374 -7.492 -6.807 1.00 60.12 H new ATOM 0 H2 ASP A 1 9.006 -6.969 -5.320 1.00 60.12 H new ATOM 0 H3 ASP A 1 7.327 -6.980 -5.573 1.00 60.12 H new ATOM 0 HA ASP A 1 9.362 -5.138 -6.507 1.00 23.11 H new ATOM 0 HB2 ASP A 1 7.677 -6.417 -8.345 1.00 15.40 H new ATOM 0 HB3 ASP A 1 6.837 -4.920 -7.993 1.00 15.40 H new ATOM 13 N ARG A 2 7.266 -3.304 -6.160 1.00 74.44 N ATOM 14 CA ARG A 2 6.501 -2.305 -5.424 1.00 22.24 C ATOM 15 C ARG A 2 5.158 -2.043 -6.098 1.00 13.32 C ATOM 16 O ARG A 2 4.202 -1.613 -5.452 1.00 24.01 O ATOM 17 CB ARG A 2 7.294 -1.001 -5.318 1.00 22.31 C ATOM 18 CG ARG A 2 6.804 -0.078 -4.214 1.00 63.32 C ATOM 19 CD ARG A 2 7.477 1.284 -4.288 1.00 33.35 C ATOM 20 NE ARG A 2 6.605 2.293 -4.881 1.00 54.45 N ATOM 21 CZ ARG A 2 6.885 3.592 -4.893 1.00 62.35 C ATOM 22 NH1 ARG A 2 8.009 4.036 -4.347 1.00 72.51 N ATOM 23 NH2 ARG A 2 6.041 4.449 -5.453 1.00 43.03 N ATOM 0 H ARG A 2 7.591 -2.995 -7.076 1.00 74.44 H new ATOM 0 HA ARG A 2 6.315 -2.692 -4.422 1.00 22.24 H new ATOM 0 HB2 ARG A 2 8.344 -1.237 -5.143 1.00 22.31 H new ATOM 0 HB3 ARG A 2 7.240 -0.474 -6.271 1.00 22.31 H new ATOM 0 HG2 ARG A 2 5.724 0.044 -4.293 1.00 63.32 H new ATOM 0 HG3 ARG A 2 7.004 -0.532 -3.243 1.00 63.32 H new ATOM 0 HD2 ARG A 2 7.768 1.600 -3.286 1.00 33.35 H new ATOM 0 HD3 ARG A 2 8.392 1.205 -4.875 1.00 33.35 H new ATOM 0 HE ARG A 2 5.733 1.984 -5.310 1.00 54.45 H new ATOM 0 HH11 ARG A 2 8.661 3.380 -3.917 1.00 72.51 H new ATOM 0 HH12 ARG A 2 8.222 5.034 -4.357 1.00 72.51 H new ATOM 0 HH21 ARG A 2 5.176 4.111 -5.875 1.00 43.03 H new ATOM 0 HH22 ARG A 2 6.257 5.446 -5.462 1.00 43.03 H new ATOM 37 N GLN A 3 5.094 -2.304 -7.399 1.00 54.25 N ATOM 38 CA GLN A 3 3.868 -2.094 -8.161 1.00 33.43 C ATOM 39 C GLN A 3 2.904 -3.262 -7.973 1.00 2.41 C ATOM 40 O GLN A 3 1.742 -3.068 -7.616 1.00 12.04 O ATOM 41 CB GLN A 3 4.189 -1.916 -9.646 1.00 34.33 C ATOM 42 CG GLN A 3 3.125 -1.143 -10.409 1.00 65.34 C ATOM 43 CD GLN A 3 3.132 0.337 -10.081 1.00 75.34 C ATOM 44 OE1 GLN A 3 4.139 0.879 -9.625 1.00 55.24 O ATOM 45 NE2 GLN A 3 2.004 0.999 -10.313 1.00 1.25 N ATOM 0 H GLN A 3 5.876 -2.661 -7.948 1.00 54.25 H new ATOM 0 HA GLN A 3 3.390 -1.188 -7.789 1.00 33.43 H new ATOM 0 HB2 GLN A 3 5.143 -1.398 -9.744 1.00 34.33 H new ATOM 0 HB3 GLN A 3 4.311 -2.898 -10.103 1.00 34.33 H new ATOM 0 HG2 GLN A 3 3.283 -1.275 -11.479 1.00 65.34 H new ATOM 0 HG3 GLN A 3 2.144 -1.558 -10.178 1.00 65.34 H new ATOM 0 HE21 GLN A 3 1.194 0.509 -10.692 1.00 1.25 H new ATOM 0 HE22 GLN A 3 1.948 1.998 -10.112 1.00 1.25 H new ATOM 54 N ILE A 4 3.395 -4.472 -8.216 1.00 72.22 N ATOM 55 CA ILE A 4 2.577 -5.670 -8.073 1.00 20.20 C ATOM 56 C ILE A 4 1.938 -5.737 -6.690 1.00 75.33 C ATOM 57 O ILE A 4 0.804 -6.193 -6.539 1.00 72.15 O ATOM 58 CB ILE A 4 3.405 -6.948 -8.306 1.00 33.00 C ATOM 59 CG1 ILE A 4 4.663 -6.933 -7.436 1.00 11.45 C ATOM 60 CG2 ILE A 4 3.773 -7.080 -9.776 1.00 53.13 C ATOM 61 CD1 ILE A 4 5.532 -8.158 -7.608 1.00 62.43 C ATOM 0 H ILE A 4 4.355 -4.649 -8.513 1.00 72.22 H new ATOM 0 HA ILE A 4 1.795 -5.611 -8.830 1.00 20.20 H new ATOM 0 HB ILE A 4 2.801 -7.810 -8.024 1.00 33.00 H new ATOM 0 HG12 ILE A 4 5.249 -6.046 -7.675 1.00 11.45 H new ATOM 0 HG13 ILE A 4 4.370 -6.850 -6.389 1.00 11.45 H new ATOM 0 HG21 ILE A 4 4.358 -7.988 -9.925 1.00 53.13 H new ATOM 0 HG22 ILE A 4 2.864 -7.132 -10.375 1.00 53.13 H new ATOM 0 HG23 ILE A 4 4.361 -6.215 -10.083 1.00 53.13 H new ATOM 0 HD11 ILE A 4 6.405 -8.078 -6.961 1.00 62.43 H new ATOM 0 HD12 ILE A 4 4.963 -9.048 -7.341 1.00 62.43 H new ATOM 0 HD13 ILE A 4 5.855 -8.232 -8.646 1.00 62.43 H new ATOM 73 N LYS A 5 2.671 -5.278 -5.682 1.00 65.42 N ATOM 74 CA LYS A 5 2.176 -5.282 -4.311 1.00 24.52 C ATOM 75 C LYS A 5 1.885 -3.863 -3.833 1.00 65.41 C ATOM 76 O LYS A 5 2.617 -3.314 -3.008 1.00 74.23 O ATOM 77 CB LYS A 5 3.195 -5.946 -3.381 1.00 71.21 C ATOM 78 CG LYS A 5 2.969 -7.437 -3.196 1.00 52.33 C ATOM 79 CD LYS A 5 3.233 -8.204 -4.481 1.00 24.33 C ATOM 80 CE LYS A 5 2.930 -9.686 -4.317 1.00 50.22 C ATOM 81 NZ LYS A 5 3.743 -10.524 -5.241 1.00 41.24 N ATOM 0 H LYS A 5 3.611 -4.898 -5.789 1.00 65.42 H new ATOM 0 HA LYS A 5 1.247 -5.852 -4.288 1.00 24.52 H new ATOM 0 HB2 LYS A 5 4.197 -5.786 -3.780 1.00 71.21 H new ATOM 0 HB3 LYS A 5 3.158 -5.458 -2.407 1.00 71.21 H new ATOM 0 HG2 LYS A 5 3.623 -7.810 -2.408 1.00 52.33 H new ATOM 0 HG3 LYS A 5 1.944 -7.613 -2.870 1.00 52.33 H new ATOM 0 HD2 LYS A 5 2.621 -7.793 -5.284 1.00 24.33 H new ATOM 0 HD3 LYS A 5 4.274 -8.075 -4.776 1.00 24.33 H new ATOM 0 HE2 LYS A 5 3.127 -9.985 -3.287 1.00 50.22 H new ATOM 0 HE3 LYS A 5 1.871 -9.863 -4.503 1.00 50.22 H new ATOM 0 HZ1 LYS A 5 3.507 -11.527 -5.098 1.00 41.24 H new ATOM 0 HZ2 LYS A 5 3.537 -10.256 -6.225 1.00 41.24 H new ATOM 0 HZ3 LYS A 5 4.754 -10.375 -5.046 1.00 41.24 H new ATOM 95 N ILE A 6 0.814 -3.276 -4.355 1.00 71.31 N ATOM 96 CA ILE A 6 0.426 -1.922 -3.979 1.00 70.53 C ATOM 97 C ILE A 6 -0.708 -1.938 -2.960 1.00 20.51 C ATOM 98 O ILE A 6 -0.800 -1.057 -2.106 1.00 35.04 O ATOM 99 CB ILE A 6 -0.013 -1.102 -5.206 1.00 53.32 C ATOM 100 CG1 ILE A 6 -1.007 -1.901 -6.053 1.00 4.45 C ATOM 101 CG2 ILE A 6 1.197 -0.702 -6.037 1.00 10.32 C ATOM 102 CD1 ILE A 6 -2.245 -1.118 -6.430 1.00 62.14 C ATOM 0 H ILE A 6 0.199 -3.716 -5.039 1.00 71.31 H new ATOM 0 HA ILE A 6 1.304 -1.454 -3.534 1.00 70.53 H new ATOM 0 HB ILE A 6 -0.507 -0.195 -4.859 1.00 53.32 H new ATOM 0 HG12 ILE A 6 -0.509 -2.238 -6.962 1.00 4.45 H new ATOM 0 HG13 ILE A 6 -1.305 -2.794 -5.503 1.00 4.45 H new ATOM 0 HG21 ILE A 6 0.870 -0.123 -6.901 1.00 10.32 H new ATOM 0 HG22 ILE A 6 1.872 -0.099 -5.430 1.00 10.32 H new ATOM 0 HG23 ILE A 6 1.717 -1.598 -6.377 1.00 10.32 H new ATOM 0 HD11 ILE A 6 -2.904 -1.746 -7.029 1.00 62.14 H new ATOM 0 HD12 ILE A 6 -2.766 -0.804 -5.526 1.00 62.14 H new ATOM 0 HD13 ILE A 6 -1.958 -0.239 -7.007 1.00 62.14 H new ATOM 114 N TRP A 7 -1.567 -2.947 -3.055 1.00 50.21 N ATOM 115 CA TRP A 7 -2.695 -3.079 -2.139 1.00 43.24 C ATOM 116 C TRP A 7 -2.621 -4.393 -1.371 1.00 23.52 C ATOM 117 O TRP A 7 -3.478 -4.685 -0.537 1.00 31.41 O ATOM 118 CB TRP A 7 -4.014 -2.997 -2.908 1.00 55.31 C ATOM 119 CG TRP A 7 -4.806 -1.762 -2.599 1.00 31.21 C ATOM 120 CD1 TRP A 7 -6.025 -1.702 -1.985 1.00 24.30 C ATOM 121 CD2 TRP A 7 -4.435 -0.411 -2.891 1.00 1.41 C ATOM 122 NE1 TRP A 7 -6.433 -0.395 -1.878 1.00 12.32 N ATOM 123 CE2 TRP A 7 -5.475 0.417 -2.425 1.00 53.13 C ATOM 124 CE3 TRP A 7 -3.324 0.181 -3.498 1.00 52.13 C ATOM 125 CZ2 TRP A 7 -5.436 1.803 -2.550 1.00 41.24 C ATOM 126 CZ3 TRP A 7 -3.287 1.557 -3.622 1.00 62.10 C ATOM 127 CH2 TRP A 7 -4.337 2.356 -3.149 1.00 64.33 C ATOM 0 H TRP A 7 -1.504 -3.685 -3.756 1.00 50.21 H new ATOM 0 HA TRP A 7 -2.648 -2.258 -1.423 1.00 43.24 H new ATOM 0 HB2 TRP A 7 -3.805 -3.028 -3.977 1.00 55.31 H new ATOM 0 HB3 TRP A 7 -4.617 -3.875 -2.675 1.00 55.31 H new ATOM 0 HD1 TRP A 7 -6.585 -2.557 -1.635 1.00 24.30 H new ATOM 0 HE1 TRP A 7 -7.308 -0.080 -1.459 1.00 12.32 H new ATOM 0 HE3 TRP A 7 -2.509 -0.426 -3.864 1.00 52.13 H new ATOM 0 HZ2 TRP A 7 -6.245 2.420 -2.187 1.00 41.24 H new ATOM 0 HZ3 TRP A 7 -2.434 2.025 -4.092 1.00 62.10 H new ATOM 0 HH2 TRP A 7 -4.278 3.429 -3.259 1.00 64.33 H new ATOM 138 N PHE A 8 -1.591 -5.184 -1.656 1.00 50.32 N ATOM 139 CA PHE A 8 -1.406 -6.468 -0.991 1.00 71.45 C ATOM 140 C PHE A 8 -0.992 -6.273 0.464 1.00 23.10 C ATOM 141 O PHE A 8 -0.816 -7.240 1.205 1.00 60.15 O ATOM 142 CB PHE A 8 -0.353 -7.300 -1.726 1.00 45.23 C ATOM 143 CG PHE A 8 -0.905 -8.546 -2.356 1.00 60.42 C ATOM 144 CD1 PHE A 8 -2.000 -8.484 -3.202 1.00 72.15 C ATOM 145 CD2 PHE A 8 -0.329 -9.781 -2.101 1.00 53.24 C ATOM 146 CE1 PHE A 8 -2.511 -9.629 -3.784 1.00 61.30 C ATOM 147 CE2 PHE A 8 -0.835 -10.929 -2.680 1.00 72.24 C ATOM 148 CZ PHE A 8 -1.928 -10.854 -3.522 1.00 11.43 C ATOM 0 H PHE A 8 -0.872 -4.958 -2.343 1.00 50.32 H new ATOM 0 HA PHE A 8 -2.358 -6.999 -1.011 1.00 71.45 H new ATOM 0 HB2 PHE A 8 0.109 -6.686 -2.499 1.00 45.23 H new ATOM 0 HB3 PHE A 8 0.435 -7.576 -1.025 1.00 45.23 H new ATOM 0 HD1 PHE A 8 -2.460 -7.529 -3.409 1.00 72.15 H new ATOM 0 HD2 PHE A 8 0.525 -9.846 -1.443 1.00 53.24 H new ATOM 0 HE1 PHE A 8 -3.365 -9.566 -4.443 1.00 61.30 H new ATOM 0 HE2 PHE A 8 -0.376 -11.885 -2.474 1.00 72.24 H new ATOM 0 HZ PHE A 8 -2.326 -11.751 -3.974 1.00 11.43 H new ATOM 158 N GLN A 9 -0.837 -5.015 0.865 1.00 32.53 N ATOM 159 CA GLN A 9 -0.442 -4.693 2.231 1.00 32.24 C ATOM 160 C GLN A 9 -1.650 -4.697 3.162 1.00 11.45 C ATOM 161 O GLN A 9 -1.513 -4.875 4.372 1.00 60.31 O ATOM 162 CB GLN A 9 0.248 -3.329 2.277 1.00 52.33 C ATOM 163 CG GLN A 9 0.238 -2.687 3.655 1.00 71.40 C ATOM 164 CD GLN A 9 0.993 -1.373 3.693 1.00 73.33 C ATOM 165 OE1 GLN A 9 1.953 -1.217 4.447 1.00 22.23 O ATOM 166 NE2 GLN A 9 0.562 -0.419 2.876 1.00 34.01 N ATOM 0 H GLN A 9 -0.979 -4.203 0.264 1.00 32.53 H new ATOM 0 HA GLN A 9 0.257 -5.457 2.570 1.00 32.24 H new ATOM 0 HB2 GLN A 9 1.280 -3.442 1.946 1.00 52.33 H new ATOM 0 HB3 GLN A 9 -0.242 -2.659 1.570 1.00 52.33 H new ATOM 0 HG2 GLN A 9 -0.793 -2.518 3.965 1.00 71.40 H new ATOM 0 HG3 GLN A 9 0.679 -3.376 4.376 1.00 71.40 H new ATOM 0 HE21 GLN A 9 -0.238 -0.592 2.267 1.00 34.01 H new ATOM 0 HE22 GLN A 9 1.031 0.487 2.857 1.00 34.01 H new ATOM 175 N ASN A 10 -2.833 -4.497 2.590 1.00 21.30 N ATOM 176 CA ASN A 10 -4.065 -4.476 3.369 1.00 34.54 C ATOM 177 C ASN A 10 -4.306 -5.824 4.043 1.00 23.02 C ATOM 178 O ASN A 10 -5.176 -5.952 4.904 1.00 31.44 O ATOM 179 CB ASN A 10 -5.254 -4.123 2.473 1.00 10.53 C ATOM 180 CG ASN A 10 -5.714 -2.690 2.662 1.00 44.32 C ATOM 181 OD1 ASN A 10 -5.287 -1.789 1.939 1.00 74.24 O ATOM 182 ND2 ASN A 10 -6.588 -2.472 3.638 1.00 63.44 N ATOM 0 H ASN A 10 -2.964 -4.347 1.590 1.00 21.30 H new ATOM 0 HA ASN A 10 -3.962 -3.715 4.143 1.00 34.54 H new ATOM 0 HB2 ASN A 10 -4.979 -4.279 1.430 1.00 10.53 H new ATOM 0 HB3 ASN A 10 -6.081 -4.799 2.689 1.00 10.53 H new ATOM 0 HD21 ASN A 10 -6.932 -1.528 3.813 1.00 63.44 H new ATOM 0 HD22 ASN A 10 -6.915 -3.249 4.213 1.00 63.44 H new ATOM 189 N ARG A 11 -3.528 -6.825 3.645 1.00 21.54 N ATOM 190 CA ARG A 11 -3.656 -8.163 4.210 1.00 33.41 C ATOM 191 C ARG A 11 -2.357 -8.596 4.884 1.00 15.01 C ATOM 192 O ARG A 11 -2.124 -9.786 5.098 1.00 43.33 O ATOM 193 CB ARG A 11 -4.036 -9.166 3.119 1.00 22.30 C ATOM 194 CG ARG A 11 -2.903 -9.472 2.152 1.00 33.34 C ATOM 195 CD ARG A 11 -3.315 -9.213 0.712 1.00 51.52 C ATOM 196 NE ARG A 11 -4.330 -10.157 0.254 1.00 73.31 N ATOM 197 CZ ARG A 11 -4.075 -11.429 -0.031 1.00 71.40 C ATOM 198 NH1 ARG A 11 -2.844 -11.906 0.095 1.00 74.43 N ATOM 199 NH2 ARG A 11 -5.052 -12.227 -0.442 1.00 72.42 N ATOM 0 H ARG A 11 -2.803 -6.735 2.934 1.00 21.54 H new ATOM 0 HA ARG A 11 -4.444 -8.138 4.962 1.00 33.41 H new ATOM 0 HB2 ARG A 11 -4.363 -10.094 3.588 1.00 22.30 H new ATOM 0 HB3 ARG A 11 -4.886 -8.776 2.558 1.00 22.30 H new ATOM 0 HG2 ARG A 11 -2.036 -8.859 2.400 1.00 33.34 H new ATOM 0 HG3 ARG A 11 -2.599 -10.513 2.263 1.00 33.34 H new ATOM 0 HD2 ARG A 11 -3.699 -8.197 0.622 1.00 51.52 H new ATOM 0 HD3 ARG A 11 -2.439 -9.281 0.067 1.00 51.52 H new ATOM 0 HE ARG A 11 -5.287 -9.821 0.147 1.00 73.31 H new ATOM 0 HH11 ARG A 11 -2.090 -11.296 0.411 1.00 74.43 H new ATOM 0 HH12 ARG A 11 -2.651 -12.883 -0.124 1.00 74.43 H new ATOM 0 HH21 ARG A 11 -6.000 -11.864 -0.539 1.00 72.42 H new ATOM 0 HH22 ARG A 11 -4.855 -13.204 -0.661 1.00 72.42 H new ATOM 213 N ARG A 12 -1.516 -7.622 5.216 1.00 72.11 N ATOM 214 CA ARG A 12 -0.241 -7.902 5.864 1.00 64.22 C ATOM 215 C ARG A 12 -0.226 -7.363 7.291 1.00 21.33 C ATOM 216 O ARG A 12 0.834 -7.216 7.899 1.00 63.14 O ATOM 217 CB ARG A 12 0.908 -7.287 5.063 1.00 4.31 C ATOM 218 CG ARG A 12 1.073 -5.792 5.284 1.00 14.12 C ATOM 219 CD ARG A 12 2.310 -5.484 6.113 1.00 14.13 C ATOM 220 NE ARG A 12 2.956 -4.243 5.693 1.00 75.43 N ATOM 221 CZ ARG A 12 3.848 -3.593 6.431 1.00 50.33 C ATOM 222 NH1 ARG A 12 4.199 -4.063 7.620 1.00 52.51 N ATOM 223 NH2 ARG A 12 4.392 -2.470 5.979 1.00 11.22 N ATOM 0 H ARG A 12 -1.695 -6.632 5.047 1.00 72.11 H new ATOM 0 HA ARG A 12 -0.111 -8.984 5.901 1.00 64.22 H new ATOM 0 HB2 ARG A 12 1.837 -7.790 5.332 1.00 4.31 H new ATOM 0 HB3 ARG A 12 0.740 -7.473 4.002 1.00 4.31 H new ATOM 0 HG2 ARG A 12 1.144 -5.287 4.321 1.00 14.12 H new ATOM 0 HG3 ARG A 12 0.190 -5.398 5.786 1.00 14.12 H new ATOM 0 HD2 ARG A 12 2.032 -5.410 7.164 1.00 14.13 H new ATOM 0 HD3 ARG A 12 3.018 -6.308 6.027 1.00 14.13 H new ATOM 0 HE ARG A 12 2.708 -3.855 4.783 1.00 75.43 H new ATOM 0 HH11 ARG A 12 3.784 -4.926 7.970 1.00 52.51 H new ATOM 0 HH12 ARG A 12 4.885 -3.561 8.185 1.00 52.51 H new ATOM 0 HH21 ARG A 12 4.125 -2.106 5.064 1.00 11.22 H new ATOM 0 HH22 ARG A 12 5.077 -1.971 6.546 1.00 11.22 H new ATOM 237 N MET A 13 -1.410 -7.071 7.820 1.00 45.51 N ATOM 238 CA MET A 13 -1.532 -6.549 9.176 1.00 13.51 C ATOM 239 C MET A 13 -2.383 -7.474 10.040 1.00 24.41 C ATOM 240 O MET A 13 -1.860 -8.223 10.866 1.00 33.31 O ATOM 241 CB MET A 13 -2.146 -5.147 9.153 1.00 72.45 C ATOM 242 CG MET A 13 -2.983 -4.871 7.914 1.00 63.13 C ATOM 243 SD MET A 13 -4.217 -3.585 8.182 1.00 53.31 S ATOM 244 CE MET A 13 -3.178 -2.222 8.702 1.00 14.43 C ATOM 0 H MET A 13 -2.297 -7.187 7.331 1.00 45.51 H new ATOM 0 HA MET A 13 -0.533 -6.494 9.608 1.00 13.51 H new ATOM 0 HB2 MET A 13 -2.768 -5.017 10.038 1.00 72.45 H new ATOM 0 HB3 MET A 13 -1.347 -4.408 9.214 1.00 72.45 H new ATOM 0 HG2 MET A 13 -2.327 -4.575 7.096 1.00 63.13 H new ATOM 0 HG3 MET A 13 -3.482 -5.790 7.606 1.00 63.13 H new ATOM 0 HE1 MET A 13 -3.764 -1.303 8.717 1.00 14.43 H new ATOM 0 HE2 MET A 13 -2.789 -2.421 9.701 1.00 14.43 H new ATOM 0 HE3 MET A 13 -2.347 -2.111 8.005 1.00 14.43 H new ATOM 254 N LYS A 14 -3.696 -7.418 9.845 1.00 63.33 N ATOM 255 CA LYS A 14 -4.619 -8.252 10.605 1.00 72.12 C ATOM 256 C LYS A 14 -4.954 -9.529 9.841 1.00 73.03 C ATOM 257 O LYS A 14 -5.865 -10.267 10.217 1.00 64.43 O ATOM 258 CB LYS A 14 -5.903 -7.478 10.913 1.00 43.34 C ATOM 259 CG LYS A 14 -5.820 -6.641 12.178 1.00 61.32 C ATOM 260 CD LYS A 14 -6.561 -5.324 12.025 1.00 53.22 C ATOM 261 CE LYS A 14 -7.991 -5.427 12.533 1.00 53.22 C ATOM 262 NZ LYS A 14 -8.981 -5.357 11.422 1.00 22.42 N ATOM 0 H LYS A 14 -4.145 -6.803 9.166 1.00 63.33 H new ATOM 0 HA LYS A 14 -4.134 -8.527 11.542 1.00 72.12 H new ATOM 0 HB2 LYS A 14 -6.135 -6.826 10.071 1.00 43.34 H new ATOM 0 HB3 LYS A 14 -6.729 -8.183 11.008 1.00 43.34 H new ATOM 0 HG2 LYS A 14 -6.240 -7.201 13.014 1.00 61.32 H new ATOM 0 HG3 LYS A 14 -4.775 -6.446 12.418 1.00 61.32 H new ATOM 0 HD2 LYS A 14 -6.034 -4.543 12.573 1.00 53.22 H new ATOM 0 HD3 LYS A 14 -6.567 -5.028 10.976 1.00 53.22 H new ATOM 0 HE2 LYS A 14 -8.118 -6.365 13.074 1.00 53.22 H new ATOM 0 HE3 LYS A 14 -8.183 -4.622 13.242 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 -9.943 -5.431 11.809 1.00 22.42 H new ATOM 0 HZ2 LYS A 14 -8.878 -4.451 10.922 1.00 22.42 H new ATOM 0 HZ3 LYS A 14 -8.814 -6.140 10.758 1.00 22.42 H new ATOM 276 N TRP A 15 -4.213 -9.783 8.769 1.00 63.13 N ATOM 277 CA TRP A 15 -4.431 -10.972 7.953 1.00 61.31 C ATOM 278 C TRP A 15 -3.302 -11.979 8.145 1.00 43.45 C ATOM 279 O TRP A 15 -3.519 -13.189 8.089 1.00 60.24 O ATOM 280 CB TRP A 15 -4.544 -10.589 6.476 1.00 34.35 C ATOM 281 CG TRP A 15 -5.920 -10.788 5.915 1.00 22.22 C ATOM 282 CD1 TRP A 15 -7.011 -9.992 6.117 1.00 5.33 C ATOM 283 CD2 TRP A 15 -6.351 -11.854 5.061 1.00 11.54 C ATOM 284 NE1 TRP A 15 -8.094 -10.498 5.441 1.00 51.35 N ATOM 285 CE2 TRP A 15 -7.715 -11.639 4.784 1.00 14.13 C ATOM 286 CE3 TRP A 15 -5.717 -12.966 4.502 1.00 33.43 C ATOM 287 CZ2 TRP A 15 -8.454 -12.497 3.974 1.00 32.34 C ATOM 288 CZ3 TRP A 15 -6.452 -13.818 3.699 1.00 0.40 C ATOM 289 CH2 TRP A 15 -7.808 -13.579 3.440 1.00 33.14 C ATOM 0 H TRP A 15 -3.456 -9.182 8.444 1.00 63.13 H new ATOM 0 HA TRP A 15 -5.364 -11.435 8.273 1.00 61.31 H new ATOM 0 HB2 TRP A 15 -4.258 -9.544 6.356 1.00 34.35 H new ATOM 0 HB3 TRP A 15 -3.835 -11.182 5.899 1.00 34.35 H new ATOM 0 HD1 TRP A 15 -7.021 -9.096 6.720 1.00 5.33 H new ATOM 0 HE1 TRP A 15 -9.029 -10.090 5.430 1.00 51.35 H new ATOM 0 HE3 TRP A 15 -4.671 -13.157 4.694 1.00 33.43 H new ATOM 0 HZ2 TRP A 15 -9.500 -12.315 3.774 1.00 32.34 H new ATOM 0 HZ3 TRP A 15 -5.973 -14.683 3.264 1.00 0.40 H new ATOM 0 HH2 TRP A 15 -8.354 -14.262 2.806 1.00 33.14 H new ATOM 300 N LYS A 16 -2.095 -11.471 8.371 1.00 22.10 N ATOM 301 CA LYS A 16 -0.931 -12.325 8.573 1.00 65.43 C ATOM 302 C LYS A 16 -1.187 -13.342 9.680 1.00 30.14 C ATOM 303 O LYS A 16 -0.697 -14.470 9.628 1.00 61.33 O ATOM 304 CB LYS A 16 0.296 -11.478 8.918 1.00 40.32 C ATOM 305 CG LYS A 16 0.198 -10.787 10.267 1.00 52.21 C ATOM 306 CD LYS A 16 0.722 -9.362 10.203 1.00 24.12 C ATOM 307 CE LYS A 16 2.219 -9.331 9.934 1.00 1.13 C ATOM 308 NZ LYS A 16 2.751 -7.940 9.921 1.00 24.24 N ATOM 0 H LYS A 16 -1.898 -10.471 8.419 1.00 22.10 H new ATOM 0 HA LYS A 16 -0.743 -12.864 7.645 1.00 65.43 H new ATOM 0 HB2 LYS A 16 1.181 -12.115 8.909 1.00 40.32 H new ATOM 0 HB3 LYS A 16 0.437 -10.725 8.143 1.00 40.32 H new ATOM 0 HG2 LYS A 16 -0.840 -10.779 10.598 1.00 52.21 H new ATOM 0 HG3 LYS A 16 0.765 -11.351 11.008 1.00 52.21 H new ATOM 0 HD2 LYS A 16 0.199 -8.816 9.418 1.00 24.12 H new ATOM 0 HD3 LYS A 16 0.509 -8.852 11.143 1.00 24.12 H new ATOM 0 HE2 LYS A 16 2.737 -9.911 10.698 1.00 1.13 H new ATOM 0 HE3 LYS A 16 2.426 -9.808 8.976 1.00 1.13 H new ATOM 0 HZ1 LYS A 16 3.751 -7.953 9.635 1.00 24.24 H new ATOM 0 HZ2 LYS A 16 2.206 -7.366 9.247 1.00 24.24 H new ATOM 0 HZ3 LYS A 16 2.669 -7.528 10.872 1.00 24.24 H new ATOM 322 N LYS A 17 -1.959 -12.936 10.683 1.00 72.24 N ATOM 323 CA LYS A 17 -2.284 -13.812 11.802 1.00 1.02 C ATOM 324 C LYS A 17 -3.115 -15.004 11.338 1.00 42.24 C ATOM 325 O LYS A 17 -3.320 -15.959 12.086 1.00 21.54 O ATOM 326 CB LYS A 17 -3.044 -13.036 12.880 1.00 53.32 C ATOM 327 CG LYS A 17 -2.446 -13.178 14.268 1.00 5.35 C ATOM 328 CD LYS A 17 -2.298 -11.829 14.953 1.00 41.04 C ATOM 329 CE LYS A 17 -0.846 -11.377 14.986 1.00 21.14 C ATOM 330 NZ LYS A 17 -0.685 -10.082 15.704 1.00 25.42 N ATOM 0 H LYS A 17 -2.371 -12.005 10.743 1.00 72.24 H new ATOM 0 HA LYS A 17 -1.350 -14.185 12.221 1.00 1.02 H new ATOM 0 HB2 LYS A 17 -3.065 -11.980 12.609 1.00 53.32 H new ATOM 0 HB3 LYS A 17 -4.078 -13.380 12.902 1.00 53.32 H new ATOM 0 HG2 LYS A 17 -3.079 -13.827 14.873 1.00 5.35 H new ATOM 0 HG3 LYS A 17 -1.471 -13.660 14.197 1.00 5.35 H new ATOM 0 HD2 LYS A 17 -2.900 -11.086 14.430 1.00 41.04 H new ATOM 0 HD3 LYS A 17 -2.684 -11.892 15.971 1.00 41.04 H new ATOM 0 HE2 LYS A 17 -0.239 -12.140 15.473 1.00 21.14 H new ATOM 0 HE3 LYS A 17 -0.474 -11.276 13.967 1.00 21.14 H new ATOM 0 HZ1 LYS A 17 0.318 -9.808 15.705 1.00 25.42 H new ATOM 0 HZ2 LYS A 17 -1.244 -9.348 15.225 1.00 25.42 H new ATOM 0 HZ3 LYS A 17 -1.017 -10.185 16.684 1.00 25.42 H new TER 344 LYS A 17