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+ -132:sc= 0.113 (180deg=-0.926) USER MOD Single : A 3 GLN : amide:sc= -0.0151 K(o=-0.015,f=-0.77) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -2.1 K(o=-2.1,f=-3) USER MOD Single : A 10 ASN : amide:sc= -0.031 K(o=-0.031,f=-1.6!) USER MOD Single : A 13 MET CE :methyl -138:sc= -0.124 (180deg=-0.708) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.0432) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.324 -8.525 -3.118 1.00 21.55 N ATOM 2 CA ASP A 1 2.615 -7.981 -2.714 1.00 2.32 C ATOM 3 C ASP A 1 2.503 -6.492 -2.399 1.00 35.43 C ATOM 4 O ASP A 1 1.402 -5.958 -2.263 1.00 74.24 O ATOM 5 CB ASP A 1 3.654 -8.205 -3.814 1.00 52.40 C ATOM 6 CG ASP A 1 5.020 -8.553 -3.258 1.00 24.31 C ATOM 7 OD1 ASP A 1 5.346 -8.086 -2.146 1.00 71.02 O ATOM 8 OD2 ASP A 1 5.764 -9.294 -3.934 1.00 21.22 O ATOM 0 H1 ASP A 1 1.139 -9.405 -2.595 1.00 21.55 H new ATOM 0 H2 ASP A 1 0.575 -7.834 -2.909 1.00 21.55 H new ATOM 0 H3 ASP A 1 1.336 -8.725 -4.138 1.00 21.55 H new ATOM 0 HA ASP A 1 2.934 -8.502 -1.812 1.00 2.32 H new ATOM 0 HB2 ASP A 1 3.317 -9.007 -4.470 1.00 52.40 H new ATOM 0 HB3 ASP A 1 3.732 -7.305 -4.425 1.00 52.40 H new ATOM 13 N ARG A 2 3.648 -5.829 -2.282 1.00 42.02 N ATOM 14 CA ARG A 2 3.678 -4.403 -1.981 1.00 0.13 C ATOM 15 C ARG A 2 4.301 -3.617 -3.131 1.00 0.03 C ATOM 16 O ARG A 2 4.033 -2.428 -3.298 1.00 41.43 O ATOM 17 CB ARG A 2 4.462 -4.149 -0.692 1.00 13.23 C ATOM 18 CG ARG A 2 4.308 -2.736 -0.154 1.00 11.51 C ATOM 19 CD ARG A 2 5.622 -1.972 -0.211 1.00 14.22 C ATOM 20 NE ARG A 2 5.742 -1.007 0.879 1.00 35.12 N ATOM 21 CZ ARG A 2 6.730 -0.125 0.974 1.00 11.32 C ATOM 22 NH1 ARG A 2 7.679 -0.085 0.049 1.00 32.11 N ATOM 23 NH2 ARG A 2 6.770 0.721 1.996 1.00 21.21 N ATOM 0 H ARG A 2 4.568 -6.256 -2.391 1.00 42.02 H new ATOM 0 HA ARG A 2 2.651 -4.064 -1.847 1.00 0.13 H new ATOM 0 HB2 ARG A 2 4.133 -4.856 0.069 1.00 13.23 H new ATOM 0 HB3 ARG A 2 5.518 -4.346 -0.874 1.00 13.23 H new ATOM 0 HG2 ARG A 2 3.552 -2.205 -0.733 1.00 11.51 H new ATOM 0 HG3 ARG A 2 3.952 -2.774 0.876 1.00 11.51 H new ATOM 0 HD2 ARG A 2 6.453 -2.676 -0.165 1.00 14.22 H new ATOM 0 HD3 ARG A 2 5.698 -1.452 -1.166 1.00 14.22 H new ATOM 0 HE ARG A 2 5.028 -1.011 1.607 1.00 35.12 H new ATOM 0 HH11 ARG A 2 7.651 -0.733 -0.738 1.00 32.11 H new ATOM 0 HH12 ARG A 2 8.437 0.594 0.125 1.00 32.11 H new ATOM 0 HH21 ARG A 2 6.041 0.694 2.709 1.00 21.21 H new ATOM 0 HH22 ARG A 2 7.529 1.398 2.068 1.00 21.21 H new ATOM 37 N GLN A 3 5.133 -4.290 -3.919 1.00 21.44 N ATOM 38 CA GLN A 3 5.795 -3.654 -5.052 1.00 33.25 C ATOM 39 C GLN A 3 4.783 -2.942 -5.943 1.00 72.01 C ATOM 40 O GLN A 3 4.689 -1.714 -5.934 1.00 20.31 O ATOM 41 CB GLN A 3 6.568 -4.692 -5.866 1.00 63.31 C ATOM 42 CG GLN A 3 7.273 -4.110 -7.081 1.00 22.33 C ATOM 43 CD GLN A 3 7.803 -5.179 -8.016 1.00 25.43 C ATOM 44 OE1 GLN A 3 7.172 -6.218 -8.212 1.00 14.12 O ATOM 45 NE2 GLN A 3 8.970 -4.930 -8.599 1.00 61.41 N ATOM 0 H GLN A 3 5.365 -5.275 -3.794 1.00 21.44 H new ATOM 0 HA GLN A 3 6.494 -2.914 -4.664 1.00 33.25 H new ATOM 0 HB2 GLN A 3 7.306 -5.170 -5.222 1.00 63.31 H new ATOM 0 HB3 GLN A 3 5.879 -5.471 -6.194 1.00 63.31 H new ATOM 0 HG2 GLN A 3 6.580 -3.468 -7.625 1.00 22.33 H new ATOM 0 HG3 GLN A 3 8.099 -3.480 -6.750 1.00 22.33 H new ATOM 0 HE21 GLN A 3 9.459 -4.056 -8.408 1.00 61.41 H new ATOM 0 HE22 GLN A 3 9.377 -5.613 -9.238 1.00 61.41 H new ATOM 54 N ILE A 4 4.028 -3.720 -6.712 1.00 23.12 N ATOM 55 CA ILE A 4 3.023 -3.163 -7.608 1.00 61.15 C ATOM 56 C ILE A 4 1.628 -3.267 -7.002 1.00 73.24 C ATOM 57 O ILE A 4 0.760 -2.435 -7.267 1.00 72.01 O ATOM 58 CB ILE A 4 3.032 -3.874 -8.975 1.00 14.03 C ATOM 59 CG1 ILE A 4 2.737 -5.365 -8.800 1.00 34.20 C ATOM 60 CG2 ILE A 4 4.370 -3.671 -9.669 1.00 71.01 C ATOM 61 CD1 ILE A 4 2.711 -6.133 -10.103 1.00 40.21 C ATOM 0 H ILE A 4 4.094 -4.738 -6.732 1.00 23.12 H new ATOM 0 HA ILE A 4 3.276 -2.113 -7.752 1.00 61.15 H new ATOM 0 HB ILE A 4 2.252 -3.439 -9.600 1.00 14.03 H new ATOM 0 HG12 ILE A 4 3.491 -5.802 -8.145 1.00 34.20 H new ATOM 0 HG13 ILE A 4 1.775 -5.481 -8.300 1.00 34.20 H new ATOM 0 HG21 ILE A 4 4.361 -4.179 -10.633 1.00 71.01 H new ATOM 0 HG22 ILE A 4 4.543 -2.606 -9.822 1.00 71.01 H new ATOM 0 HG23 ILE A 4 5.167 -4.082 -9.050 1.00 71.01 H new ATOM 0 HD11 ILE A 4 2.496 -7.183 -9.902 1.00 40.21 H new ATOM 0 HD12 ILE A 4 1.938 -5.722 -10.752 1.00 40.21 H new ATOM 0 HD13 ILE A 4 3.680 -6.048 -10.595 1.00 40.21 H new ATOM 73 N LYS A 5 1.418 -4.294 -6.186 1.00 25.32 N ATOM 74 CA LYS A 5 0.130 -4.507 -5.538 1.00 74.31 C ATOM 75 C LYS A 5 -0.075 -3.518 -4.396 1.00 12.25 C ATOM 76 O LYS A 5 -0.024 -3.890 -3.223 1.00 22.30 O ATOM 77 CB LYS A 5 0.032 -5.940 -5.010 1.00 32.23 C ATOM 78 CG LYS A 5 -0.215 -6.973 -6.095 1.00 72.34 C ATOM 79 CD LYS A 5 -1.701 -7.198 -6.324 1.00 45.42 C ATOM 80 CE LYS A 5 -1.947 -8.263 -7.382 1.00 10.34 C ATOM 81 NZ LYS A 5 -2.008 -7.681 -8.751 1.00 40.01 N ATOM 0 H LYS A 5 2.125 -4.993 -5.958 1.00 25.32 H new ATOM 0 HA LYS A 5 -0.652 -4.345 -6.280 1.00 74.31 H new ATOM 0 HB2 LYS A 5 0.955 -6.189 -4.486 1.00 32.23 H new ATOM 0 HB3 LYS A 5 -0.774 -5.994 -4.278 1.00 32.23 H new ATOM 0 HG2 LYS A 5 0.251 -6.645 -7.024 1.00 72.34 H new ATOM 0 HG3 LYS A 5 0.258 -7.915 -5.816 1.00 72.34 H new ATOM 0 HD2 LYS A 5 -2.173 -7.497 -5.388 1.00 45.42 H new ATOM 0 HD3 LYS A 5 -2.168 -6.263 -6.632 1.00 45.42 H new ATOM 0 HE2 LYS A 5 -1.152 -9.008 -7.339 1.00 10.34 H new ATOM 0 HE3 LYS A 5 -2.881 -8.781 -7.166 1.00 10.34 H new ATOM 0 HZ1 LYS A 5 -2.177 -8.439 -9.443 1.00 40.01 H new ATOM 0 HZ2 LYS A 5 -2.782 -6.989 -8.800 1.00 40.01 H new ATOM 0 HZ3 LYS A 5 -1.107 -7.209 -8.968 1.00 40.01 H new ATOM 95 N ILE A 6 -0.309 -2.257 -4.745 1.00 65.32 N ATOM 96 CA ILE A 6 -0.524 -1.216 -3.748 1.00 43.13 C ATOM 97 C ILE A 6 -1.802 -1.468 -2.957 1.00 34.22 C ATOM 98 O ILE A 6 -1.907 -1.089 -1.790 1.00 71.43 O ATOM 99 CB ILE A 6 -0.602 0.178 -4.398 1.00 53.14 C ATOM 100 CG1 ILE A 6 -1.706 0.209 -5.458 1.00 0.22 C ATOM 101 CG2 ILE A 6 0.739 0.553 -5.012 1.00 14.05 C ATOM 102 CD1 ILE A 6 -2.902 1.045 -5.060 1.00 34.24 C ATOM 0 H ILE A 6 -0.354 -1.932 -5.711 1.00 65.32 H new ATOM 0 HA ILE A 6 0.330 -1.245 -3.072 1.00 43.13 H new ATOM 0 HB ILE A 6 -0.843 0.909 -3.626 1.00 53.14 H new ATOM 0 HG12 ILE A 6 -1.294 0.599 -6.389 1.00 0.22 H new ATOM 0 HG13 ILE A 6 -2.036 -0.811 -5.658 1.00 0.22 H new ATOM 0 HG21 ILE A 6 0.667 1.541 -5.467 1.00 14.05 H new ATOM 0 HG22 ILE A 6 1.504 0.566 -4.235 1.00 14.05 H new ATOM 0 HG23 ILE A 6 1.008 -0.179 -5.774 1.00 14.05 H new ATOM 0 HD11 ILE A 6 -3.644 1.022 -5.858 1.00 34.24 H new ATOM 0 HD12 ILE A 6 -3.339 0.643 -4.146 1.00 34.24 H new ATOM 0 HD13 ILE A 6 -2.586 2.074 -4.889 1.00 34.24 H new ATOM 114 N TRP A 7 -2.771 -2.111 -3.598 1.00 71.53 N ATOM 115 CA TRP A 7 -4.043 -2.417 -2.953 1.00 52.53 C ATOM 116 C TRP A 7 -3.904 -3.608 -2.012 1.00 75.24 C ATOM 117 O TRP A 7 -4.343 -3.558 -0.863 1.00 24.21 O ATOM 118 CB TRP A 7 -5.116 -2.704 -4.005 1.00 41.42 C ATOM 119 CG TRP A 7 -6.513 -2.551 -3.485 1.00 74.04 C ATOM 120 CD1 TRP A 7 -7.294 -3.527 -2.936 1.00 35.12 C ATOM 121 CD2 TRP A 7 -7.295 -1.352 -3.469 1.00 13.22 C ATOM 122 NE1 TRP A 7 -8.515 -3.007 -2.578 1.00 50.14 N ATOM 123 CE2 TRP A 7 -8.540 -1.674 -2.894 1.00 73.21 C ATOM 124 CE3 TRP A 7 -7.064 -0.037 -3.881 1.00 54.23 C ATOM 125 CZ2 TRP A 7 -9.548 -0.729 -2.724 1.00 75.12 C ATOM 126 CZ3 TRP A 7 -8.066 0.900 -3.712 1.00 71.03 C ATOM 127 CH2 TRP A 7 -9.295 0.551 -3.137 1.00 72.32 C ATOM 0 H TRP A 7 -2.700 -2.431 -4.564 1.00 71.53 H new ATOM 0 HA TRP A 7 -4.343 -1.548 -2.367 1.00 52.53 H new ATOM 0 HB2 TRP A 7 -4.975 -2.031 -4.851 1.00 41.42 H new ATOM 0 HB3 TRP A 7 -4.985 -3.719 -4.380 1.00 41.42 H new ATOM 0 HD1 TRP A 7 -6.996 -4.557 -2.803 1.00 35.12 H new ATOM 0 HE1 TRP A 7 -9.278 -3.529 -2.147 1.00 50.14 H new ATOM 0 HE3 TRP A 7 -6.119 0.242 -4.324 1.00 54.23 H new ATOM 0 HZ2 TRP A 7 -10.496 -0.997 -2.282 1.00 75.12 H new ATOM 0 HZ3 TRP A 7 -7.899 1.919 -4.029 1.00 71.03 H new ATOM 0 HH2 TRP A 7 -10.057 1.307 -3.017 1.00 72.32 H new ATOM 138 N PHE A 8 -3.292 -4.679 -2.507 1.00 33.00 N ATOM 139 CA PHE A 8 -3.097 -5.884 -1.710 1.00 22.24 C ATOM 140 C PHE A 8 -1.962 -5.695 -0.707 1.00 63.15 C ATOM 141 O PHE A 8 -1.716 -6.557 0.136 1.00 4.30 O ATOM 142 CB PHE A 8 -2.797 -7.079 -2.617 1.00 41.14 C ATOM 143 CG PHE A 8 -3.927 -8.064 -2.705 1.00 55.20 C ATOM 144 CD1 PHE A 8 -4.488 -8.599 -1.557 1.00 13.14 C ATOM 145 CD2 PHE A 8 -4.429 -8.455 -3.936 1.00 31.10 C ATOM 146 CE1 PHE A 8 -5.529 -9.505 -1.634 1.00 30.24 C ATOM 147 CE2 PHE A 8 -5.470 -9.361 -4.019 1.00 42.32 C ATOM 148 CZ PHE A 8 -6.020 -9.887 -2.867 1.00 24.33 C ATOM 0 H PHE A 8 -2.923 -4.737 -3.456 1.00 33.00 H new ATOM 0 HA PHE A 8 -4.017 -6.077 -1.159 1.00 22.24 H new ATOM 0 HB2 PHE A 8 -2.564 -6.716 -3.618 1.00 41.14 H new ATOM 0 HB3 PHE A 8 -1.908 -7.590 -2.248 1.00 41.14 H new ATOM 0 HD1 PHE A 8 -4.107 -8.305 -0.590 1.00 13.14 H new ATOM 0 HD2 PHE A 8 -4.002 -8.047 -4.841 1.00 31.10 H new ATOM 0 HE1 PHE A 8 -5.958 -9.914 -0.731 1.00 30.24 H new ATOM 0 HE2 PHE A 8 -5.853 -9.657 -4.984 1.00 42.32 H new ATOM 0 HZ PHE A 8 -6.833 -10.596 -2.930 1.00 24.33 H new ATOM 158 N GLN A 9 -1.274 -4.562 -0.808 1.00 72.11 N ATOM 159 CA GLN A 9 -0.164 -4.260 0.088 1.00 35.43 C ATOM 160 C GLN A 9 -0.616 -4.297 1.545 1.00 42.53 C ATOM 161 O GLN A 9 0.193 -4.494 2.450 1.00 31.03 O ATOM 162 CB GLN A 9 0.426 -2.888 -0.241 1.00 62.41 C ATOM 163 CG GLN A 9 1.219 -2.277 0.903 1.00 53.41 C ATOM 164 CD GLN A 9 1.843 -0.945 0.534 1.00 31.31 C ATOM 165 OE1 GLN A 9 1.577 -0.397 -0.536 1.00 63.21 O ATOM 166 NE2 GLN A 9 2.678 -0.417 1.421 1.00 43.11 N ATOM 0 H GLN A 9 -1.466 -3.839 -1.501 1.00 72.11 H new ATOM 0 HA GLN A 9 0.603 -5.021 -0.055 1.00 35.43 H new ATOM 0 HB2 GLN A 9 1.074 -2.980 -1.113 1.00 62.41 H new ATOM 0 HB3 GLN A 9 -0.383 -2.210 -0.515 1.00 62.41 H new ATOM 0 HG2 GLN A 9 0.563 -2.141 1.763 1.00 53.41 H new ATOM 0 HG3 GLN A 9 2.004 -2.970 1.207 1.00 53.41 H new ATOM 0 HE21 GLN A 9 2.869 -0.906 2.295 1.00 43.11 H new ATOM 0 HE22 GLN A 9 3.128 0.478 1.228 1.00 43.11 H new ATOM 175 N ASN A 10 -1.913 -4.104 1.762 1.00 2.10 N ATOM 176 CA ASN A 10 -2.472 -4.114 3.109 1.00 3.51 C ATOM 177 C ASN A 10 -2.211 -5.450 3.797 1.00 63.23 C ATOM 178 O ASN A 10 -2.363 -5.575 5.012 1.00 10.20 O ATOM 179 CB ASN A 10 -3.976 -3.837 3.062 1.00 43.34 C ATOM 180 CG ASN A 10 -4.287 -2.372 2.820 1.00 63.32 C ATOM 181 OD1 ASN A 10 -3.439 -1.504 3.026 1.00 1.12 O ATOM 182 ND2 ASN A 10 -5.508 -2.092 2.380 1.00 41.20 N ATOM 0 H ASN A 10 -2.596 -3.939 1.023 1.00 2.10 H new ATOM 0 HA ASN A 10 -1.982 -3.328 3.684 1.00 3.51 H new ATOM 0 HB2 ASN A 10 -4.429 -4.437 2.273 1.00 43.34 H new ATOM 0 HB3 ASN A 10 -4.430 -4.152 4.002 1.00 43.34 H new ATOM 0 HD21 ASN A 10 -5.775 -1.125 2.199 1.00 41.20 H new ATOM 0 HD22 ASN A 10 -6.179 -2.844 2.223 1.00 41.20 H new ATOM 189 N ARG A 11 -1.816 -6.447 3.011 1.00 54.32 N ATOM 190 CA ARG A 11 -1.535 -7.774 3.543 1.00 23.34 C ATOM 191 C ARG A 11 -0.049 -7.932 3.851 1.00 24.44 C ATOM 192 O ARG A 11 0.428 -9.038 4.108 1.00 30.14 O ATOM 193 CB ARG A 11 -1.978 -8.850 2.550 1.00 21.23 C ATOM 194 CG ARG A 11 -1.002 -9.060 1.404 1.00 53.22 C ATOM 195 CD ARG A 11 -1.723 -9.458 0.125 1.00 3.21 C ATOM 196 NE ARG A 11 -1.289 -10.764 -0.364 1.00 5.41 N ATOM 197 CZ ARG A 11 -1.728 -11.916 0.129 1.00 23.22 C ATOM 198 NH1 ARG A 11 -2.609 -11.924 1.120 1.00 71.54 N ATOM 199 NH2 ARG A 11 -1.285 -13.064 -0.369 1.00 15.11 N ATOM 0 H ARG A 11 -1.684 -6.360 2.003 1.00 54.32 H new ATOM 0 HA ARG A 11 -2.096 -7.892 4.470 1.00 23.34 H new ATOM 0 HB2 ARG A 11 -2.108 -9.792 3.082 1.00 21.23 H new ATOM 0 HB3 ARG A 11 -2.951 -8.577 2.142 1.00 21.23 H new ATOM 0 HG2 ARG A 11 -0.436 -8.144 1.234 1.00 53.22 H new ATOM 0 HG3 ARG A 11 -0.283 -9.834 1.674 1.00 53.22 H new ATOM 0 HD2 ARG A 11 -2.798 -9.477 0.306 1.00 3.21 H new ATOM 0 HD3 ARG A 11 -1.542 -8.705 -0.642 1.00 3.21 H new ATOM 0 HE ARG A 11 -0.612 -10.793 -1.126 1.00 5.41 H new ATOM 0 HH11 ARG A 11 -2.951 -11.044 1.505 1.00 71.54 H new ATOM 0 HH12 ARG A 11 -2.945 -12.810 1.497 1.00 71.54 H new ATOM 0 HH21 ARG A 11 -0.607 -13.062 -1.131 1.00 15.11 H new ATOM 0 HH22 ARG A 11 -1.623 -13.949 0.010 1.00 15.11 H new ATOM 213 N ARG A 12 0.678 -6.820 3.823 1.00 10.10 N ATOM 214 CA ARG A 12 2.110 -6.835 4.097 1.00 32.33 C ATOM 215 C ARG A 12 2.375 -6.850 5.600 1.00 44.22 C ATOM 216 O ARG A 12 3.386 -7.384 6.056 1.00 13.02 O ATOM 217 CB ARG A 12 2.786 -5.619 3.461 1.00 73.52 C ATOM 218 CG ARG A 12 4.156 -5.311 4.041 1.00 20.04 C ATOM 219 CD ARG A 12 5.102 -6.493 3.895 1.00 11.31 C ATOM 220 NE ARG A 12 6.292 -6.149 3.122 1.00 41.32 N ATOM 221 CZ ARG A 12 7.176 -7.044 2.695 1.00 33.24 C ATOM 222 NH1 ARG A 12 7.004 -8.331 2.965 1.00 14.25 N ATOM 223 NH2 ARG A 12 8.234 -6.653 1.997 1.00 71.32 N ATOM 0 H ARG A 12 0.299 -5.897 3.613 1.00 10.10 H new ATOM 0 HA ARG A 12 2.528 -7.743 3.662 1.00 32.33 H new ATOM 0 HB2 ARG A 12 2.885 -5.788 2.389 1.00 73.52 H new ATOM 0 HB3 ARG A 12 2.143 -4.748 3.589 1.00 73.52 H new ATOM 0 HG2 ARG A 12 4.578 -4.441 3.537 1.00 20.04 H new ATOM 0 HG3 ARG A 12 4.056 -5.052 5.095 1.00 20.04 H new ATOM 0 HD2 ARG A 12 5.400 -6.843 4.883 1.00 11.31 H new ATOM 0 HD3 ARG A 12 4.580 -7.317 3.409 1.00 11.31 H new ATOM 0 HE ARG A 12 6.453 -5.167 2.897 1.00 41.32 H new ATOM 0 HH11 ARG A 12 6.192 -8.635 3.502 1.00 14.25 H new ATOM 0 HH12 ARG A 12 7.684 -9.016 2.636 1.00 14.25 H new ATOM 0 HH21 ARG A 12 8.370 -5.664 1.787 1.00 71.32 H new ATOM 0 HH22 ARG A 12 8.912 -7.341 1.670 1.00 71.32 H new ATOM 237 N MET A 13 1.462 -6.259 6.363 1.00 54.13 N ATOM 238 CA MET A 13 1.597 -6.205 7.814 1.00 42.43 C ATOM 239 C MET A 13 0.440 -6.928 8.495 1.00 11.23 C ATOM 240 O MET A 13 0.542 -7.330 9.655 1.00 51.15 O ATOM 241 CB MET A 13 1.656 -4.751 8.288 1.00 72.31 C ATOM 242 CG MET A 13 0.826 -3.801 7.440 1.00 74.41 C ATOM 243 SD MET A 13 0.888 -2.102 8.038 1.00 52.50 S ATOM 244 CE MET A 13 0.125 -2.281 9.649 1.00 71.25 C ATOM 0 H MET A 13 0.620 -5.811 6.001 1.00 54.13 H new ATOM 0 HA MET A 13 2.526 -6.706 8.087 1.00 42.43 H new ATOM 0 HB2 MET A 13 1.310 -4.700 9.320 1.00 72.31 H new ATOM 0 HB3 MET A 13 2.694 -4.418 8.282 1.00 72.31 H new ATOM 0 HG2 MET A 13 1.183 -3.833 6.411 1.00 74.41 H new ATOM 0 HG3 MET A 13 -0.210 -4.141 7.429 1.00 74.41 H new ATOM 0 HE1 MET A 13 -0.557 -1.449 9.823 1.00 71.25 H new ATOM 0 HE2 MET A 13 -0.429 -3.219 9.687 1.00 71.25 H new ATOM 0 HE3 MET A 13 0.897 -2.284 10.419 1.00 71.25 H new ATOM 254 N LYS A 14 -0.661 -7.090 7.769 1.00 44.03 N ATOM 255 CA LYS A 14 -1.838 -7.765 8.302 1.00 24.51 C ATOM 256 C LYS A 14 -1.679 -9.280 8.221 1.00 23.44 C ATOM 257 O LYS A 14 -2.611 -9.992 7.847 1.00 23.21 O ATOM 258 CB LYS A 14 -3.090 -7.332 7.537 1.00 12.14 C ATOM 259 CG LYS A 14 -3.631 -5.981 7.972 1.00 11.22 C ATOM 260 CD LYS A 14 -4.916 -5.633 7.240 1.00 14.13 C ATOM 261 CE LYS A 14 -5.536 -4.353 7.780 1.00 72.00 C ATOM 262 NZ LYS A 14 -6.950 -4.193 7.340 1.00 42.21 N ATOM 0 H LYS A 14 -0.763 -6.762 6.808 1.00 44.03 H new ATOM 0 HA LYS A 14 -1.944 -7.483 9.350 1.00 24.51 H new ATOM 0 HB2 LYS A 14 -2.861 -7.297 6.472 1.00 12.14 H new ATOM 0 HB3 LYS A 14 -3.866 -8.085 7.671 1.00 12.14 H new ATOM 0 HG2 LYS A 14 -3.814 -5.990 9.046 1.00 11.22 H new ATOM 0 HG3 LYS A 14 -2.883 -5.211 7.783 1.00 11.22 H new ATOM 0 HD2 LYS A 14 -4.710 -5.518 6.176 1.00 14.13 H new ATOM 0 HD3 LYS A 14 -5.627 -6.453 7.340 1.00 14.13 H new ATOM 0 HE2 LYS A 14 -5.493 -4.360 8.869 1.00 72.00 H new ATOM 0 HE3 LYS A 14 -4.952 -3.496 7.444 1.00 72.00 H new ATOM 0 HZ1 LYS A 14 -7.337 -3.309 7.729 1.00 42.21 H new ATOM 0 HZ2 LYS A 14 -6.989 -4.161 6.301 1.00 42.21 H new ATOM 0 HZ3 LYS A 14 -7.513 -4.997 7.683 1.00 42.21 H new ATOM 276 N TRP A 15 -0.495 -9.766 8.576 1.00 45.14 N ATOM 277 CA TRP A 15 -0.215 -11.197 8.544 1.00 31.13 C ATOM 278 C TRP A 15 -0.573 -11.851 9.874 1.00 12.13 C ATOM 279 O TRP A 15 -0.912 -13.033 9.925 1.00 31.52 O ATOM 280 CB TRP A 15 1.260 -11.443 8.222 1.00 52.31 C ATOM 281 CG TRP A 15 1.494 -12.692 7.427 1.00 1.33 C ATOM 282 CD1 TRP A 15 2.355 -13.707 7.731 1.00 5.03 C ATOM 283 CD2 TRP A 15 0.860 -13.056 6.197 1.00 72.05 C ATOM 284 NE1 TRP A 15 2.295 -14.681 6.764 1.00 52.45 N ATOM 285 CE2 TRP A 15 1.384 -14.306 5.812 1.00 41.54 C ATOM 286 CE3 TRP A 15 -0.101 -12.450 5.383 1.00 14.44 C ATOM 287 CZ2 TRP A 15 0.979 -14.956 4.649 1.00 21.12 C ATOM 288 CZ3 TRP A 15 -0.502 -13.096 4.230 1.00 60.51 C ATOM 289 CH2 TRP A 15 0.037 -14.339 3.872 1.00 72.43 C ATOM 0 H TRP A 15 0.287 -9.190 8.889 1.00 45.14 H new ATOM 0 HA TRP A 15 -0.829 -11.644 7.763 1.00 31.13 H new ATOM 0 HB2 TRP A 15 1.651 -10.590 7.668 1.00 52.31 H new ATOM 0 HB3 TRP A 15 1.823 -11.503 9.154 1.00 52.31 H new ATOM 0 HD1 TRP A 15 2.990 -13.739 8.604 1.00 5.03 H new ATOM 0 HE1 TRP A 15 2.840 -15.543 6.756 1.00 52.45 H new ATOM 0 HE3 TRP A 15 -0.523 -11.493 5.651 1.00 14.44 H new ATOM 0 HZ2 TRP A 15 1.394 -15.913 4.370 1.00 21.12 H new ATOM 0 HZ3 TRP A 15 -1.243 -12.636 3.594 1.00 60.51 H new ATOM 0 HH2 TRP A 15 -0.298 -14.820 2.965 1.00 72.43 H new ATOM 300 N LYS A 16 -0.496 -11.075 10.950 1.00 53.40 N ATOM 301 CA LYS A 16 -0.814 -11.577 12.281 1.00 21.43 C ATOM 302 C LYS A 16 -2.287 -11.959 12.382 1.00 53.04 C ATOM 303 O LYS A 16 -2.663 -12.822 13.175 1.00 14.13 O ATOM 304 CB LYS A 16 -0.475 -10.526 13.340 1.00 11.22 C ATOM 305 CG LYS A 16 -1.170 -9.193 13.118 1.00 22.54 C ATOM 306 CD LYS A 16 -2.483 -9.116 13.879 1.00 1.30 C ATOM 307 CE LYS A 16 -2.434 -8.056 14.969 1.00 41.33 C ATOM 308 NZ LYS A 16 -3.661 -8.070 15.812 1.00 53.32 N ATOM 0 H LYS A 16 -0.216 -10.095 10.926 1.00 53.40 H new ATOM 0 HA LYS A 16 -0.213 -12.469 12.458 1.00 21.43 H new ATOM 0 HB2 LYS A 16 -0.750 -10.910 14.322 1.00 11.22 H new ATOM 0 HB3 LYS A 16 0.603 -10.367 13.350 1.00 11.22 H new ATOM 0 HG2 LYS A 16 -0.515 -8.382 13.437 1.00 22.54 H new ATOM 0 HG3 LYS A 16 -1.356 -9.052 12.053 1.00 22.54 H new ATOM 0 HD2 LYS A 16 -3.294 -8.890 13.186 1.00 1.30 H new ATOM 0 HD3 LYS A 16 -2.705 -10.086 14.323 1.00 1.30 H new ATOM 0 HE2 LYS A 16 -1.559 -8.222 15.598 1.00 41.33 H new ATOM 0 HE3 LYS A 16 -2.317 -7.072 14.514 1.00 41.33 H new ATOM 0 HZ1 LYS A 16 -3.792 -7.136 16.250 1.00 53.32 H new ATOM 0 HZ2 LYS A 16 -4.486 -8.294 15.220 1.00 53.32 H new ATOM 0 HZ3 LYS A 16 -3.563 -8.790 16.556 1.00 53.32 H new ATOM 322 N LYS A 17 -3.118 -11.312 11.571 1.00 1.22 N ATOM 323 CA LYS A 17 -4.550 -11.585 11.566 1.00 12.40 C ATOM 324 C LYS A 17 -4.902 -12.623 10.506 1.00 34.40 C ATOM 325 O LYS A 17 -4.624 -13.811 10.671 1.00 74.52 O ATOM 326 CB LYS A 17 -5.335 -10.295 11.312 1.00 22.45 C ATOM 327 CG LYS A 17 -5.930 -9.688 12.571 1.00 21.01 C ATOM 328 CD LYS A 17 -5.829 -8.172 12.560 1.00 12.10 C ATOM 329 CE LYS A 17 -6.992 -7.542 11.809 1.00 42.42 C ATOM 330 NZ LYS A 17 -6.542 -6.852 10.568 1.00 1.32 N ATOM 0 H LYS A 17 -2.824 -10.595 10.908 1.00 1.22 H new ATOM 0 HA LYS A 17 -4.822 -11.983 12.544 1.00 12.40 H new ATOM 0 HB2 LYS A 17 -4.676 -9.565 10.843 1.00 22.45 H new ATOM 0 HB3 LYS A 17 -6.137 -10.501 10.604 1.00 22.45 H new ATOM 0 HG2 LYS A 17 -6.975 -9.983 12.659 1.00 21.01 H new ATOM 0 HG3 LYS A 17 -5.412 -10.082 13.446 1.00 21.01 H new ATOM 0 HD2 LYS A 17 -5.812 -7.800 13.584 1.00 12.10 H new ATOM 0 HD3 LYS A 17 -4.889 -7.872 12.096 1.00 12.10 H new ATOM 0 HE2 LYS A 17 -7.719 -8.313 11.553 1.00 42.42 H new ATOM 0 HE3 LYS A 17 -7.499 -6.828 12.458 1.00 42.42 H new ATOM 0 HZ1 LYS A 17 -7.364 -6.436 10.085 1.00 1.32 H new ATOM 0 HZ2 LYS A 17 -5.867 -6.100 10.814 1.00 1.32 H new ATOM 0 HZ3 LYS A 17 -6.080 -7.538 9.937 1.00 1.32 H new TER 344 LYS A 17