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+ -178:sc= -0.158 (180deg=-0.164) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0454 X(o=-0.045,f=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 152:sc= -0.255 (180deg=-0.744) USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00703) 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 5.609 -6.179 -6.906 1.00 60.10 N ATOM 2 CA ASP A 1 5.898 -5.917 -5.501 1.00 43.40 C ATOM 3 C ASP A 1 6.736 -4.651 -5.346 1.00 31.00 C ATOM 4 O ASP A 1 7.005 -4.205 -4.230 1.00 75.52 O ATOM 5 CB ASP A 1 6.630 -7.107 -4.878 1.00 14.42 C ATOM 6 CG ASP A 1 5.880 -7.694 -3.698 1.00 52.32 C ATOM 7 OD1 ASP A 1 6.243 -7.375 -2.546 1.00 74.52 O ATOM 8 OD2 ASP A 1 4.930 -8.471 -3.927 1.00 54.30 O ATOM 0 H1 ASP A 1 5.010 -7.025 -6.985 1.00 60.10 H new ATOM 0 H2 ASP A 1 5.112 -5.363 -7.316 1.00 60.10 H new ATOM 0 H3 ASP A 1 6.499 -6.336 -7.420 1.00 60.10 H new ATOM 0 HA ASP A 1 4.951 -5.771 -4.982 1.00 43.40 H new ATOM 0 HB2 ASP A 1 6.773 -7.879 -5.634 1.00 14.42 H new ATOM 0 HB3 ASP A 1 7.622 -6.791 -4.554 1.00 14.42 H new ATOM 13 N ARG A 2 7.146 -4.078 -6.472 1.00 45.54 N ATOM 14 CA ARG A 2 7.956 -2.865 -6.461 1.00 55.25 C ATOM 15 C ARG A 2 7.187 -1.693 -7.066 1.00 21.13 C ATOM 16 O ARG A 2 7.365 -0.546 -6.657 1.00 33.00 O ATOM 17 CB ARG A 2 9.257 -3.088 -7.234 1.00 1.41 C ATOM 18 CG ARG A 2 10.279 -3.920 -6.477 1.00 45.24 C ATOM 19 CD ARG A 2 11.505 -4.208 -7.331 1.00 35.11 C ATOM 20 NE ARG A 2 12.736 -4.187 -6.546 1.00 32.42 N ATOM 21 CZ ARG A 2 13.950 -4.177 -7.084 1.00 23.42 C ATOM 22 NH1 ARG A 2 14.095 -4.186 -8.402 1.00 3.23 N ATOM 23 NH2 ARG A 2 15.023 -4.158 -6.303 1.00 20.50 N ATOM 0 H ARG A 2 6.931 -4.433 -7.404 1.00 45.54 H new ATOM 0 HA ARG A 2 8.194 -2.626 -5.424 1.00 55.25 H new ATOM 0 HB2 ARG A 2 9.028 -3.580 -8.179 1.00 1.41 H new ATOM 0 HB3 ARG A 2 9.696 -2.120 -7.476 1.00 1.41 H new ATOM 0 HG2 ARG A 2 10.580 -3.393 -5.572 1.00 45.24 H new ATOM 0 HG3 ARG A 2 9.824 -4.859 -6.163 1.00 45.24 H new ATOM 0 HD2 ARG A 2 11.395 -5.183 -7.806 1.00 35.11 H new ATOM 0 HD3 ARG A 2 11.572 -3.469 -8.130 1.00 35.11 H new ATOM 0 HE ARG A 2 12.659 -4.180 -5.529 1.00 32.42 H new ATOM 0 HH11 ARG A 2 13.273 -4.201 -9.005 1.00 3.23 H new ATOM 0 HH12 ARG A 2 15.029 -4.178 -8.812 1.00 3.23 H new ATOM 0 HH21 ARG A 2 14.915 -4.151 -5.289 1.00 20.50 H new ATOM 0 HH22 ARG A 2 15.955 -4.150 -6.717 1.00 20.50 H new ATOM 37 N GLN A 3 6.334 -1.991 -8.041 1.00 23.25 N ATOM 38 CA GLN A 3 5.540 -0.962 -8.701 1.00 62.24 C ATOM 39 C GLN A 3 4.258 -0.681 -7.925 1.00 21.43 C ATOM 40 O GLN A 3 4.027 0.442 -7.476 1.00 35.44 O ATOM 41 CB GLN A 3 5.202 -1.389 -10.131 1.00 14.03 C ATOM 42 CG GLN A 3 4.959 -0.221 -11.073 1.00 64.01 C ATOM 43 CD GLN A 3 5.875 -0.246 -12.281 1.00 73.54 C ATOM 44 OE1 GLN A 3 7.094 -0.133 -12.153 1.00 61.53 O ATOM 45 NE2 GLN A 3 5.290 -0.396 -13.464 1.00 40.32 N ATOM 0 H GLN A 3 6.175 -2.936 -8.391 1.00 23.25 H new ATOM 0 HA GLN A 3 6.131 -0.047 -8.732 1.00 62.24 H new ATOM 0 HB2 GLN A 3 6.018 -1.997 -10.522 1.00 14.03 H new ATOM 0 HB3 GLN A 3 4.314 -2.021 -10.112 1.00 14.03 H new ATOM 0 HG2 GLN A 3 3.922 -0.239 -11.408 1.00 64.01 H new ATOM 0 HG3 GLN A 3 5.103 0.714 -10.531 1.00 64.01 H new ATOM 0 HE21 GLN A 3 4.276 -0.486 -13.524 1.00 40.32 H new ATOM 0 HE22 GLN A 3 5.855 -0.421 -14.313 1.00 40.32 H new ATOM 54 N ILE A 4 3.429 -1.708 -7.771 1.00 13.03 N ATOM 55 CA ILE A 4 2.171 -1.571 -7.048 1.00 35.14 C ATOM 56 C ILE A 4 2.108 -2.533 -5.866 1.00 72.44 C ATOM 57 O ILE A 4 1.479 -3.589 -5.944 1.00 13.14 O ATOM 58 CB ILE A 4 0.962 -1.826 -7.968 1.00 11.24 C ATOM 59 CG1 ILE A 4 1.239 -3.012 -8.893 1.00 41.05 C ATOM 60 CG2 ILE A 4 0.641 -0.579 -8.777 1.00 55.44 C ATOM 61 CD1 ILE A 4 0.003 -3.813 -9.236 1.00 34.34 C ATOM 0 H ILE A 4 3.606 -2.643 -8.137 1.00 13.03 H new ATOM 0 HA ILE A 4 2.128 -0.545 -6.681 1.00 35.14 H new ATOM 0 HB ILE A 4 0.097 -2.067 -7.350 1.00 11.24 H new ATOM 0 HG12 ILE A 4 1.692 -2.646 -9.814 1.00 41.05 H new ATOM 0 HG13 ILE A 4 1.968 -3.669 -8.419 1.00 41.05 H new ATOM 0 HG21 ILE A 4 -0.215 -0.774 -9.422 1.00 55.44 H new ATOM 0 HG22 ILE A 4 0.406 0.243 -8.101 1.00 55.44 H new ATOM 0 HG23 ILE A 4 1.502 -0.310 -9.389 1.00 55.44 H new ATOM 0 HD11 ILE A 4 0.275 -4.638 -9.895 1.00 34.34 H new ATOM 0 HD12 ILE A 4 -0.439 -4.210 -8.322 1.00 34.34 H new ATOM 0 HD13 ILE A 4 -0.719 -3.170 -9.739 1.00 34.34 H new ATOM 73 N LYS A 5 2.763 -2.161 -4.772 1.00 31.41 N ATOM 74 CA LYS A 5 2.780 -2.989 -3.572 1.00 1.14 C ATOM 75 C LYS A 5 1.750 -2.499 -2.558 1.00 63.44 C ATOM 76 O LYS A 5 1.886 -2.736 -1.358 1.00 22.23 O ATOM 77 CB LYS A 5 4.175 -2.981 -2.942 1.00 12.24 C ATOM 78 CG LYS A 5 4.704 -1.586 -2.654 1.00 64.54 C ATOM 79 CD LYS A 5 4.901 -1.361 -1.165 1.00 2.52 C ATOM 80 CE LYS A 5 5.605 -0.041 -0.889 1.00 43.24 C ATOM 81 NZ LYS A 5 6.863 -0.234 -0.116 1.00 20.01 N ATOM 0 H LYS A 5 3.289 -1.291 -4.691 1.00 31.41 H new ATOM 0 HA LYS A 5 2.524 -4.008 -3.860 1.00 1.14 H new ATOM 0 HB2 LYS A 5 4.148 -3.549 -2.012 1.00 12.24 H new ATOM 0 HB3 LYS A 5 4.869 -3.493 -3.609 1.00 12.24 H new ATOM 0 HG2 LYS A 5 5.651 -1.441 -3.173 1.00 64.54 H new ATOM 0 HG3 LYS A 5 4.008 -0.844 -3.046 1.00 64.54 H new ATOM 0 HD2 LYS A 5 3.933 -1.370 -0.663 1.00 2.52 H new ATOM 0 HD3 LYS A 5 5.485 -2.181 -0.746 1.00 2.52 H new ATOM 0 HE2 LYS A 5 5.831 0.454 -1.833 1.00 43.24 H new ATOM 0 HE3 LYS A 5 4.936 0.618 -0.336 1.00 43.24 H new ATOM 0 HZ1 LYS A 5 7.313 0.689 0.051 1.00 20.01 H new ATOM 0 HZ2 LYS A 5 6.645 -0.683 0.796 1.00 20.01 H new ATOM 0 HZ3 LYS A 5 7.512 -0.842 -0.655 1.00 20.01 H new ATOM 95 N ILE A 6 0.721 -1.818 -3.050 1.00 2.30 N ATOM 96 CA ILE A 6 -0.332 -1.298 -2.187 1.00 53.11 C ATOM 97 C ILE A 6 -1.673 -1.952 -2.502 1.00 34.03 C ATOM 98 O ILE A 6 -2.633 -1.821 -1.741 1.00 64.23 O ATOM 99 CB ILE A 6 -0.473 0.229 -2.328 1.00 52.31 C ATOM 100 CG1 ILE A 6 -0.160 0.662 -3.762 1.00 10.01 C ATOM 101 CG2 ILE A 6 0.443 0.939 -1.343 1.00 24.03 C ATOM 102 CD1 ILE A 6 -1.074 0.040 -4.794 1.00 70.31 C ATOM 0 H ILE A 6 0.594 -1.614 -4.041 1.00 2.30 H new ATOM 0 HA ILE A 6 -0.046 -1.535 -1.162 1.00 53.11 H new ATOM 0 HB ILE A 6 -1.502 0.506 -2.101 1.00 52.31 H new ATOM 0 HG12 ILE A 6 -0.234 1.747 -3.830 1.00 10.01 H new ATOM 0 HG13 ILE A 6 0.871 0.398 -3.996 1.00 10.01 H new ATOM 0 HG21 ILE A 6 0.332 2.017 -1.455 1.00 24.03 H new ATOM 0 HG22 ILE A 6 0.177 0.651 -0.326 1.00 24.03 H new ATOM 0 HG23 ILE A 6 1.478 0.658 -1.541 1.00 24.03 H new ATOM 0 HD11 ILE A 6 -0.794 0.392 -5.787 1.00 70.31 H new ATOM 0 HD12 ILE A 6 -0.982 -1.045 -4.754 1.00 70.31 H new ATOM 0 HD13 ILE A 6 -2.105 0.325 -4.586 1.00 70.31 H new ATOM 114 N TRP A 7 -1.732 -2.657 -3.625 1.00 61.15 N ATOM 115 CA TRP A 7 -2.956 -3.334 -4.040 1.00 24.00 C ATOM 116 C TRP A 7 -3.097 -4.681 -3.339 1.00 41.32 C ATOM 117 O TRP A 7 -4.129 -4.971 -2.733 1.00 5.31 O ATOM 118 CB TRP A 7 -2.965 -3.531 -5.557 1.00 12.13 C ATOM 119 CG TRP A 7 -4.291 -3.984 -6.089 1.00 12.14 C ATOM 120 CD1 TRP A 7 -4.916 -5.171 -5.831 1.00 5.12 C ATOM 121 CD2 TRP A 7 -5.154 -3.258 -6.970 1.00 54.52 C ATOM 122 NE1 TRP A 7 -6.115 -5.226 -6.499 1.00 62.21 N ATOM 123 CE2 TRP A 7 -6.285 -4.064 -7.204 1.00 71.35 C ATOM 124 CE3 TRP A 7 -5.083 -2.004 -7.583 1.00 13.53 C ATOM 125 CZ2 TRP A 7 -7.333 -3.657 -8.026 1.00 1.54 C ATOM 126 CZ3 TRP A 7 -6.124 -1.600 -8.398 1.00 21.44 C ATOM 127 CH2 TRP A 7 -7.237 -2.424 -8.613 1.00 21.14 C ATOM 0 H TRP A 7 -0.947 -2.775 -4.265 1.00 61.15 H new ATOM 0 HA TRP A 7 -3.802 -2.708 -3.757 1.00 24.00 H new ATOM 0 HB2 TRP A 7 -2.689 -2.593 -6.040 1.00 12.13 H new ATOM 0 HB3 TRP A 7 -2.204 -4.264 -5.826 1.00 12.13 H new ATOM 0 HD1 TRP A 7 -4.525 -5.952 -5.195 1.00 5.12 H new ATOM 0 HE1 TRP A 7 -6.772 -6.006 -6.474 1.00 62.21 H new ATOM 0 HE3 TRP A 7 -4.230 -1.362 -7.423 1.00 13.53 H new ATOM 0 HZ2 TRP A 7 -8.191 -4.291 -8.194 1.00 1.54 H new ATOM 0 HZ3 TRP A 7 -6.079 -0.633 -8.877 1.00 21.44 H new ATOM 0 HH2 TRP A 7 -8.035 -2.080 -9.254 1.00 21.14 H new ATOM 138 N PHE A 8 -2.054 -5.500 -3.426 1.00 34.23 N ATOM 139 CA PHE A 8 -2.063 -6.817 -2.800 1.00 34.41 C ATOM 140 C PHE A 8 -1.820 -6.707 -1.298 1.00 23.44 C ATOM 141 O PHE A 8 -2.157 -7.614 -0.536 1.00 41.34 O ATOM 142 CB PHE A 8 -1.000 -7.715 -3.436 1.00 40.12 C ATOM 143 CG PHE A 8 -1.570 -8.911 -4.144 1.00 52.41 C ATOM 144 CD1 PHE A 8 -1.379 -10.187 -3.640 1.00 42.04 C ATOM 145 CD2 PHE A 8 -2.297 -8.758 -5.314 1.00 12.02 C ATOM 146 CE1 PHE A 8 -1.903 -11.289 -4.289 1.00 65.42 C ATOM 147 CE2 PHE A 8 -2.824 -9.857 -5.967 1.00 4.53 C ATOM 148 CZ PHE A 8 -2.625 -11.124 -5.455 1.00 10.25 C ATOM 0 H PHE A 8 -1.192 -5.275 -3.924 1.00 34.23 H new ATOM 0 HA PHE A 8 -3.046 -7.261 -2.960 1.00 34.41 H new ATOM 0 HB2 PHE A 8 -0.416 -7.127 -4.145 1.00 40.12 H new ATOM 0 HB3 PHE A 8 -0.313 -8.055 -2.661 1.00 40.12 H new ATOM 0 HD1 PHE A 8 -0.814 -10.322 -2.729 1.00 42.04 H new ATOM 0 HD2 PHE A 8 -2.454 -7.770 -5.720 1.00 12.02 H new ATOM 0 HE1 PHE A 8 -1.748 -12.278 -3.885 1.00 65.42 H new ATOM 0 HE2 PHE A 8 -3.391 -9.725 -6.877 1.00 4.53 H new ATOM 0 HZ PHE A 8 -3.033 -11.984 -5.965 1.00 10.25 H new ATOM 158 N GLN A 9 -1.231 -5.591 -0.880 1.00 33.32 N ATOM 159 CA GLN A 9 -0.941 -5.363 0.531 1.00 71.22 C ATOM 160 C GLN A 9 -2.218 -5.411 1.364 1.00 42.32 C ATOM 161 O GLN A 9 -2.182 -5.715 2.555 1.00 30.41 O ATOM 162 CB GLN A 9 -0.245 -4.014 0.719 1.00 54.15 C ATOM 163 CG GLN A 9 -0.364 -3.459 2.129 1.00 73.12 C ATOM 164 CD GLN A 9 0.819 -2.594 2.517 1.00 33.54 C ATOM 165 OE1 GLN A 9 0.678 -1.391 2.736 1.00 54.12 O ATOM 166 NE2 GLN A 9 1.995 -3.205 2.606 1.00 13.20 N ATOM 0 H GLN A 9 -0.945 -4.831 -1.498 1.00 33.32 H new ATOM 0 HA GLN A 9 -0.277 -6.157 0.872 1.00 71.22 H new ATOM 0 HB2 GLN A 9 0.810 -4.121 0.467 1.00 54.15 H new ATOM 0 HB3 GLN A 9 -0.669 -3.295 0.018 1.00 54.15 H new ATOM 0 HG2 GLN A 9 -1.280 -2.873 2.209 1.00 73.12 H new ATOM 0 HG3 GLN A 9 -0.452 -4.285 2.834 1.00 73.12 H new ATOM 0 HE21 GLN A 9 2.066 -4.205 2.416 1.00 13.20 H new ATOM 0 HE22 GLN A 9 2.827 -2.675 2.865 1.00 13.20 H new ATOM 175 N ASN A 10 -3.345 -5.107 0.728 1.00 2.32 N ATOM 176 CA ASN A 10 -4.633 -5.114 1.411 1.00 13.23 C ATOM 177 C ASN A 10 -4.956 -6.504 1.950 1.00 23.32 C ATOM 178 O ASN A 10 -5.875 -6.673 2.751 1.00 10.25 O ATOM 179 CB ASN A 10 -5.741 -4.654 0.461 1.00 45.31 C ATOM 180 CG ASN A 10 -6.441 -3.402 0.953 1.00 74.04 C ATOM 181 OD1 ASN A 10 -7.540 -3.468 1.505 1.00 63.52 O ATOM 182 ND2 ASN A 10 -5.808 -2.252 0.753 1.00 24.23 N ATOM 0 H ASN A 10 -3.392 -4.853 -0.259 1.00 2.32 H new ATOM 0 HA ASN A 10 -4.573 -4.422 2.251 1.00 13.23 H new ATOM 0 HB2 ASN A 10 -5.316 -4.466 -0.525 1.00 45.31 H new ATOM 0 HB3 ASN A 10 -6.472 -5.454 0.345 1.00 45.31 H new ATOM 0 HD21 ASN A 10 -6.231 -1.377 1.061 1.00 24.23 H new ATOM 0 HD22 ASN A 10 -4.899 -2.244 0.291 1.00 24.23 H new ATOM 189 N ARG A 11 -4.192 -7.497 1.505 1.00 13.02 N ATOM 190 CA ARG A 11 -4.397 -8.873 1.942 1.00 42.20 C ATOM 191 C ARG A 11 -3.553 -9.183 3.175 1.00 12.21 C ATOM 192 O ARG A 11 -3.900 -10.053 3.974 1.00 11.21 O ATOM 193 CB ARG A 11 -4.047 -9.846 0.814 1.00 14.33 C ATOM 194 CG ARG A 11 -3.814 -11.270 1.289 1.00 23.45 C ATOM 195 CD ARG A 11 -5.040 -11.831 1.993 1.00 23.02 C ATOM 196 NE ARG A 11 -5.538 -13.041 1.345 1.00 64.14 N ATOM 197 CZ ARG A 11 -6.606 -13.712 1.761 1.00 3.13 C ATOM 198 NH1 ARG A 11 -7.285 -13.292 2.820 1.00 63.40 N ATOM 199 NH2 ARG A 11 -6.997 -14.805 1.118 1.00 1.42 N ATOM 0 H ARG A 11 -3.426 -7.374 0.843 1.00 13.02 H new ATOM 0 HA ARG A 11 -5.449 -8.992 2.203 1.00 42.20 H new ATOM 0 HB2 ARG A 11 -4.853 -9.844 0.081 1.00 14.33 H new ATOM 0 HB3 ARG A 11 -3.151 -9.491 0.304 1.00 14.33 H new ATOM 0 HG2 ARG A 11 -3.561 -11.902 0.438 1.00 23.45 H new ATOM 0 HG3 ARG A 11 -2.961 -11.293 1.967 1.00 23.45 H new ATOM 0 HD2 ARG A 11 -4.792 -12.052 3.031 1.00 23.02 H new ATOM 0 HD3 ARG A 11 -5.827 -11.077 2.006 1.00 23.02 H new ATOM 0 HE ARG A 11 -5.038 -13.390 0.527 1.00 64.14 H new ATOM 0 HH11 ARG A 11 -6.987 -12.452 3.317 1.00 63.40 H new ATOM 0 HH12 ARG A 11 -8.105 -13.809 3.138 1.00 63.40 H new ATOM 0 HH21 ARG A 11 -6.477 -15.131 0.303 1.00 1.42 H new ATOM 0 HH22 ARG A 11 -7.817 -15.319 1.439 1.00 1.42 H new ATOM 213 N ARG A 12 -2.444 -8.466 3.323 1.00 51.55 N ATOM 214 CA ARG A 12 -1.550 -8.665 4.457 1.00 72.11 C ATOM 215 C ARG A 12 -1.396 -7.377 5.261 1.00 72.42 C ATOM 216 O ARG A 12 -0.390 -6.678 5.144 1.00 15.11 O ATOM 217 CB ARG A 12 -0.180 -9.145 3.975 1.00 21.33 C ATOM 218 CG ARG A 12 0.171 -10.550 4.439 1.00 10.53 C ATOM 219 CD ARG A 12 1.662 -10.693 4.701 1.00 20.42 C ATOM 220 NE ARG A 12 2.011 -10.353 6.078 1.00 44.23 N ATOM 221 CZ ARG A 12 1.735 -11.129 7.120 1.00 62.14 C ATOM 222 NH1 ARG A 12 1.110 -12.285 6.942 1.00 14.42 N ATOM 223 NH2 ARG A 12 2.085 -10.750 8.342 1.00 24.31 N ATOM 0 H ARG A 12 -2.143 -7.741 2.671 1.00 51.55 H new ATOM 0 HA ARG A 12 -1.987 -9.426 5.103 1.00 72.11 H new ATOM 0 HB2 ARG A 12 -0.156 -9.115 2.886 1.00 21.33 H new ATOM 0 HB3 ARG A 12 0.584 -8.453 4.330 1.00 21.33 H new ATOM 0 HG2 ARG A 12 -0.383 -10.783 5.348 1.00 10.53 H new ATOM 0 HG3 ARG A 12 -0.138 -11.272 3.683 1.00 10.53 H new ATOM 0 HD2 ARG A 12 1.970 -11.717 4.491 1.00 20.42 H new ATOM 0 HD3 ARG A 12 2.214 -10.048 4.017 1.00 20.42 H new ATOM 0 HE ARG A 12 2.493 -9.471 6.249 1.00 44.23 H new ATOM 0 HH11 ARG A 12 0.840 -12.580 6.003 1.00 14.42 H new ATOM 0 HH12 ARG A 12 0.899 -12.879 7.744 1.00 14.42 H new ATOM 0 HH21 ARG A 12 2.567 -9.862 8.482 1.00 24.31 H new ATOM 0 HH22 ARG A 12 1.873 -11.347 9.141 1.00 24.31 H new ATOM 237 N MET A 13 -2.400 -7.071 6.076 1.00 73.11 N ATOM 238 CA MET A 13 -2.376 -5.868 6.900 1.00 44.15 C ATOM 239 C MET A 13 -2.469 -6.221 8.381 1.00 42.14 C ATOM 240 O MET A 13 -1.473 -6.181 9.103 1.00 44.50 O ATOM 241 CB MET A 13 -3.525 -4.935 6.512 1.00 21.33 C ATOM 242 CG MET A 13 -4.693 -5.651 5.854 1.00 61.33 C ATOM 243 SD MET A 13 -6.247 -4.755 6.033 1.00 33.42 S ATOM 244 CE MET A 13 -7.148 -5.855 7.123 1.00 60.10 C ATOM 0 H MET A 13 -3.240 -7.639 6.184 1.00 73.11 H new ATOM 0 HA MET A 13 -1.429 -5.357 6.726 1.00 44.15 H new ATOM 0 HB2 MET A 13 -3.881 -4.420 7.404 1.00 21.33 H new ATOM 0 HB3 MET A 13 -3.148 -4.171 5.832 1.00 21.33 H new ATOM 0 HG2 MET A 13 -4.478 -5.790 4.794 1.00 61.33 H new ATOM 0 HG3 MET A 13 -4.798 -6.644 6.291 1.00 61.33 H new ATOM 0 HE1 MET A 13 -7.861 -5.279 7.713 1.00 60.10 H new ATOM 0 HE2 MET A 13 -7.683 -6.597 6.530 1.00 60.10 H new ATOM 0 HE3 MET A 13 -6.449 -6.359 7.790 1.00 60.10 H new ATOM 254 N LYS A 14 -3.671 -6.567 8.827 1.00 14.33 N ATOM 255 CA LYS A 14 -3.895 -6.928 10.222 1.00 14.11 C ATOM 256 C LYS A 14 -3.907 -8.443 10.396 1.00 34.25 C ATOM 257 O LYS A 14 -4.259 -8.952 11.461 1.00 53.22 O ATOM 258 CB LYS A 14 -5.217 -6.336 10.718 1.00 61.33 C ATOM 259 CG LYS A 14 -5.051 -5.347 11.859 1.00 63.54 C ATOM 260 CD LYS A 14 -5.301 -6.004 13.206 1.00 5.21 C ATOM 261 CE LYS A 14 -6.776 -5.977 13.574 1.00 71.51 C ATOM 262 NZ LYS A 14 -7.201 -4.638 14.067 1.00 71.12 N ATOM 0 H LYS A 14 -4.506 -6.605 8.242 1.00 14.33 H new ATOM 0 HA LYS A 14 -3.076 -6.518 10.814 1.00 14.11 H new ATOM 0 HB2 LYS A 14 -5.717 -5.838 9.887 1.00 61.33 H new ATOM 0 HB3 LYS A 14 -5.869 -7.147 11.043 1.00 61.33 H new ATOM 0 HG2 LYS A 14 -4.044 -4.931 11.837 1.00 63.54 H new ATOM 0 HG3 LYS A 14 -5.743 -4.515 11.725 1.00 63.54 H new ATOM 0 HD2 LYS A 14 -4.950 -7.036 13.179 1.00 5.21 H new ATOM 0 HD3 LYS A 14 -4.724 -5.491 13.975 1.00 5.21 H new ATOM 0 HE2 LYS A 14 -7.372 -6.249 12.703 1.00 71.51 H new ATOM 0 HE3 LYS A 14 -6.972 -6.726 14.342 1.00 71.51 H new ATOM 0 HZ1 LYS A 14 -8.184 -4.688 14.402 1.00 71.12 H new ATOM 0 HZ2 LYS A 14 -6.583 -4.344 14.850 1.00 71.12 H new ATOM 0 HZ3 LYS A 14 -7.134 -3.946 13.294 1.00 71.12 H new ATOM 276 N TRP A 15 -3.520 -9.158 9.346 1.00 10.23 N ATOM 277 CA TRP A 15 -3.485 -10.615 9.385 1.00 72.41 C ATOM 278 C TRP A 15 -2.617 -11.109 10.537 1.00 13.12 C ATOM 279 O TRP A 15 -2.850 -12.186 11.086 1.00 32.03 O ATOM 280 CB TRP A 15 -2.958 -11.169 8.060 1.00 50.41 C ATOM 281 CG TRP A 15 -3.859 -12.196 7.445 1.00 71.23 C ATOM 282 CD1 TRP A 15 -4.809 -11.985 6.486 1.00 3.02 C ATOM 283 CD2 TRP A 15 -3.896 -13.595 7.748 1.00 70.05 C ATOM 284 NE1 TRP A 15 -5.434 -13.168 6.175 1.00 62.41 N ATOM 285 CE2 TRP A 15 -4.892 -14.171 6.934 1.00 25.22 C ATOM 286 CE3 TRP A 15 -3.184 -14.417 8.625 1.00 61.33 C ATOM 287 CZ2 TRP A 15 -5.191 -15.530 6.975 1.00 31.31 C ATOM 288 CZ3 TRP A 15 -3.483 -15.766 8.664 1.00 4.12 C ATOM 289 CH2 TRP A 15 -4.478 -16.312 7.843 1.00 14.23 C ATOM 0 H TRP A 15 -3.226 -8.753 8.457 1.00 10.23 H new ATOM 0 HA TRP A 15 -4.502 -10.973 9.542 1.00 72.41 H new ATOM 0 HB2 TRP A 15 -2.825 -10.346 7.358 1.00 50.41 H new ATOM 0 HB3 TRP A 15 -1.975 -11.610 8.224 1.00 50.41 H new ATOM 0 HD1 TRP A 15 -5.035 -11.029 6.038 1.00 3.02 H new ATOM 0 HE1 TRP A 15 -6.181 -13.281 5.490 1.00 62.41 H new ATOM 0 HE3 TRP A 15 -2.414 -14.006 9.261 1.00 61.33 H new ATOM 0 HZ2 TRP A 15 -5.959 -15.953 6.344 1.00 31.31 H new ATOM 0 HZ3 TRP A 15 -2.940 -16.410 9.339 1.00 4.12 H new ATOM 0 HH2 TRP A 15 -4.687 -17.370 7.896 1.00 14.23 H new ATOM 300 N LYS A 16 -1.616 -10.315 10.900 1.00 3.10 N ATOM 301 CA LYS A 16 -0.713 -10.670 11.989 1.00 51.13 C ATOM 302 C LYS A 16 -1.494 -11.009 13.254 1.00 31.52 C ATOM 303 O LYS A 16 -1.058 -11.827 14.065 1.00 3.42 O ATOM 304 CB LYS A 16 0.258 -9.521 12.269 1.00 51.31 C ATOM 305 CG LYS A 16 -0.428 -8.180 12.467 1.00 4.13 C ATOM 306 CD LYS A 16 -0.012 -7.178 11.403 1.00 72.33 C ATOM 307 CE LYS A 16 1.430 -6.732 11.590 1.00 53.12 C ATOM 308 NZ LYS A 16 1.748 -5.528 10.774 1.00 52.52 N ATOM 0 H LYS A 16 -1.409 -9.420 10.456 1.00 3.10 H new ATOM 0 HA LYS A 16 -0.146 -11.550 11.686 1.00 51.13 H new ATOM 0 HB2 LYS A 16 0.840 -9.757 13.160 1.00 51.31 H new ATOM 0 HB3 LYS A 16 0.962 -9.441 11.440 1.00 51.31 H new ATOM 0 HG2 LYS A 16 -1.509 -8.316 12.437 1.00 4.13 H new ATOM 0 HG3 LYS A 16 -0.183 -7.787 13.454 1.00 4.13 H new ATOM 0 HD2 LYS A 16 -0.131 -7.624 10.416 1.00 72.33 H new ATOM 0 HD3 LYS A 16 -0.670 -6.310 11.442 1.00 72.33 H new ATOM 0 HE2 LYS A 16 1.609 -6.515 12.643 1.00 53.12 H new ATOM 0 HE3 LYS A 16 2.101 -7.546 11.314 1.00 53.12 H new ATOM 0 HZ1 LYS A 16 2.740 -5.256 10.929 1.00 52.52 H new ATOM 0 HZ2 LYS A 16 1.601 -5.742 9.767 1.00 52.52 H new ATOM 0 HZ3 LYS A 16 1.125 -4.744 11.055 1.00 52.52 H new ATOM 322 N LYS A 17 -2.652 -10.378 13.417 1.00 61.34 N ATOM 323 CA LYS A 17 -3.496 -10.615 14.582 1.00 71.13 C ATOM 324 C LYS A 17 -4.692 -11.490 14.219 1.00 64.14 C ATOM 325 O LYS A 17 -5.408 -11.975 15.095 1.00 4.43 O ATOM 326 CB LYS A 17 -3.982 -9.286 15.164 1.00 43.31 C ATOM 327 CG LYS A 17 -3.421 -8.985 16.543 1.00 41.41 C ATOM 328 CD LYS A 17 -3.229 -7.492 16.753 1.00 33.03 C ATOM 329 CE LYS A 17 -1.826 -7.174 17.247 1.00 72.21 C ATOM 330 NZ LYS A 17 -1.441 -5.766 16.955 1.00 14.54 N ATOM 0 H LYS A 17 -3.028 -9.698 12.756 1.00 61.34 H new ATOM 0 HA LYS A 17 -2.900 -11.137 15.331 1.00 71.13 H new ATOM 0 HB2 LYS A 17 -3.707 -8.479 14.485 1.00 43.31 H new ATOM 0 HB3 LYS A 17 -5.071 -9.299 15.219 1.00 43.31 H new ATOM 0 HG2 LYS A 17 -4.095 -9.377 17.305 1.00 41.41 H new ATOM 0 HG3 LYS A 17 -2.467 -9.497 16.668 1.00 41.41 H new ATOM 0 HD2 LYS A 17 -3.414 -6.965 15.817 1.00 33.03 H new ATOM 0 HD3 LYS A 17 -3.961 -7.128 17.474 1.00 33.03 H new ATOM 0 HE2 LYS A 17 -1.771 -7.350 18.321 1.00 72.21 H new ATOM 0 HE3 LYS A 17 -1.113 -7.851 16.776 1.00 72.21 H new ATOM 0 HZ1 LYS A 17 -0.479 -5.589 17.307 1.00 14.54 H new ATOM 0 HZ2 LYS A 17 -1.469 -5.604 15.928 1.00 14.54 H new ATOM 0 HZ3 LYS A 17 -2.106 -5.120 17.425 1.00 14.54 H new TER 344 LYS A 17