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 Set 1.1: A 10 ASN : amide:sc= 0.999 K(o=1,f=-0.58) USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -132:sc= 0.137 (180deg=-0.441) USER MOD Single : A 3 GLN : amide:sc= -0.0385 X(o=-0.039,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0418) USER MOD Single : A 9 GLN : amide:sc=-0.00812 X(o=-0.0081,f=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 1.736 -8.183 -5.504 1.00 2.15 N ATOM 2 CA ASP A 1 2.343 -8.193 -6.830 1.00 1.35 C ATOM 3 C ASP A 1 3.327 -7.038 -6.985 1.00 45.22 C ATOM 4 O ASP A 1 3.708 -6.398 -6.005 1.00 45.41 O ATOM 5 CB ASP A 1 1.263 -8.107 -7.909 1.00 32.51 C ATOM 6 CG ASP A 1 0.045 -8.947 -7.577 1.00 11.14 C ATOM 7 OD1 ASP A 1 -0.037 -10.093 -8.065 1.00 73.42 O ATOM 8 OD2 ASP A 1 -0.826 -8.458 -6.827 1.00 43.41 O ATOM 0 H1 ASP A 1 1.780 -9.138 -5.095 1.00 2.15 H new ATOM 0 H2 ASP A 1 2.252 -7.520 -4.891 1.00 2.15 H new ATOM 0 H3 ASP A 1 0.743 -7.884 -5.579 1.00 2.15 H new ATOM 0 HA ASP A 1 2.888 -9.130 -6.946 1.00 1.35 H new ATOM 0 HB2 ASP A 1 0.961 -7.067 -8.034 1.00 32.51 H new ATOM 0 HB3 ASP A 1 1.678 -8.435 -8.862 1.00 32.51 H new ATOM 13 N ARG A 2 3.736 -6.778 -8.223 1.00 10.11 N ATOM 14 CA ARG A 2 4.678 -5.702 -8.506 1.00 52.25 C ATOM 15 C ARG A 2 3.941 -4.410 -8.846 1.00 53.33 C ATOM 16 O ARG A 2 4.420 -3.315 -8.552 1.00 20.24 O ATOM 17 CB ARG A 2 5.601 -6.094 -9.662 1.00 34.12 C ATOM 18 CG ARG A 2 6.932 -5.360 -9.654 1.00 73.52 C ATOM 19 CD ARG A 2 8.021 -6.189 -8.992 1.00 31.44 C ATOM 20 NE ARG A 2 8.968 -5.359 -8.253 1.00 11.51 N ATOM 21 CZ ARG A 2 10.190 -5.758 -7.917 1.00 54.22 C ATOM 22 NH1 ARG A 2 10.610 -6.970 -8.253 1.00 2.43 N ATOM 23 NH2 ARG A 2 10.993 -4.944 -7.245 1.00 25.03 N ATOM 0 H ARG A 2 3.430 -7.298 -9.045 1.00 10.11 H new ATOM 0 HA ARG A 2 5.278 -5.534 -7.612 1.00 52.25 H new ATOM 0 HB2 ARG A 2 5.787 -7.167 -9.619 1.00 34.12 H new ATOM 0 HB3 ARG A 2 5.092 -5.896 -10.605 1.00 34.12 H new ATOM 0 HG2 ARG A 2 7.224 -5.123 -10.677 1.00 73.52 H new ATOM 0 HG3 ARG A 2 6.823 -4.412 -9.126 1.00 73.52 H new ATOM 0 HD2 ARG A 2 7.565 -6.911 -8.314 1.00 31.44 H new ATOM 0 HD3 ARG A 2 8.555 -6.759 -9.752 1.00 31.44 H new ATOM 0 HE ARG A 2 8.675 -4.421 -7.980 1.00 11.51 H new ATOM 0 HH11 ARG A 2 9.995 -7.598 -8.770 1.00 2.43 H new ATOM 0 HH12 ARG A 2 11.548 -7.275 -7.994 1.00 2.43 H new ATOM 0 HH21 ARG A 2 10.673 -4.011 -6.986 1.00 25.03 H new ATOM 0 HH22 ARG A 2 11.931 -5.251 -6.987 1.00 25.03 H new ATOM 37 N GLN A 3 2.774 -4.546 -9.468 1.00 71.11 N ATOM 38 CA GLN A 3 1.972 -3.389 -9.849 1.00 20.41 C ATOM 39 C GLN A 3 1.569 -2.579 -8.622 1.00 13.34 C ATOM 40 O GLN A 3 1.885 -1.393 -8.518 1.00 35.11 O ATOM 41 CB GLN A 3 0.724 -3.836 -10.612 1.00 61.42 C ATOM 42 CG GLN A 3 1.028 -4.724 -11.808 1.00 31.50 C ATOM 43 CD GLN A 3 0.711 -4.053 -13.129 1.00 50.54 C ATOM 44 OE1 GLN A 3 0.006 -4.611 -13.970 1.00 34.42 O ATOM 45 NE2 GLN A 3 1.232 -2.846 -13.320 1.00 72.03 N ATOM 0 H GLN A 3 2.363 -5.445 -9.719 1.00 71.11 H new ATOM 0 HA GLN A 3 2.578 -2.756 -10.497 1.00 20.41 H new ATOM 0 HB2 GLN A 3 0.064 -4.372 -9.930 1.00 61.42 H new ATOM 0 HB3 GLN A 3 0.182 -2.954 -10.953 1.00 61.42 H new ATOM 0 HG2 GLN A 3 2.082 -5.003 -11.790 1.00 31.50 H new ATOM 0 HG3 GLN A 3 0.453 -5.646 -11.726 1.00 31.50 H new ATOM 0 HE21 GLN A 3 1.811 -2.420 -12.596 1.00 72.03 H new ATOM 0 HE22 GLN A 3 1.053 -2.345 -14.190 1.00 72.03 H new ATOM 54 N ILE A 4 0.870 -3.226 -7.695 1.00 55.52 N ATOM 55 CA ILE A 4 0.424 -2.564 -6.475 1.00 30.30 C ATOM 56 C ILE A 4 0.969 -3.269 -5.237 1.00 74.44 C ATOM 57 O ILE A 4 0.264 -4.044 -4.590 1.00 22.40 O ATOM 58 CB ILE A 4 -1.113 -2.516 -6.390 1.00 30.02 C ATOM 59 CG1 ILE A 4 -1.713 -3.843 -6.858 1.00 34.33 C ATOM 60 CG2 ILE A 4 -1.653 -1.362 -7.221 1.00 15.24 C ATOM 61 CD1 ILE A 4 -3.143 -4.052 -6.408 1.00 45.10 C ATOM 0 H ILE A 4 0.601 -4.207 -7.766 1.00 55.52 H new ATOM 0 HA ILE A 4 0.809 -1.545 -6.510 1.00 30.30 H new ATOM 0 HB ILE A 4 -1.400 -2.356 -5.351 1.00 30.02 H new ATOM 0 HG12 ILE A 4 -1.673 -3.887 -7.946 1.00 34.33 H new ATOM 0 HG13 ILE A 4 -1.099 -4.662 -6.483 1.00 34.33 H new ATOM 0 HG21 ILE A 4 -2.741 -1.341 -7.151 1.00 15.24 H new ATOM 0 HG22 ILE A 4 -1.247 -0.422 -6.846 1.00 15.24 H new ATOM 0 HG23 ILE A 4 -1.359 -1.495 -8.262 1.00 15.24 H new ATOM 0 HD11 ILE A 4 -3.503 -5.013 -6.776 1.00 45.10 H new ATOM 0 HD12 ILE A 4 -3.187 -4.041 -5.319 1.00 45.10 H new ATOM 0 HD13 ILE A 4 -3.770 -3.253 -6.805 1.00 45.10 H new ATOM 73 N LYS A 5 2.227 -2.994 -4.912 1.00 62.33 N ATOM 74 CA LYS A 5 2.867 -3.599 -3.750 1.00 44.12 C ATOM 75 C LYS A 5 2.384 -2.944 -2.460 1.00 52.03 C ATOM 76 O LYS A 5 2.233 -3.609 -1.435 1.00 12.43 O ATOM 77 CB LYS A 5 4.389 -3.475 -3.858 1.00 51.13 C ATOM 78 CG LYS A 5 4.888 -2.042 -3.796 1.00 43.21 C ATOM 79 CD LYS A 5 6.074 -1.824 -4.721 1.00 4.14 C ATOM 80 CE LYS A 5 6.302 -0.346 -4.996 1.00 51.44 C ATOM 81 NZ LYS A 5 6.556 0.420 -3.744 1.00 71.44 N ATOM 0 H LYS A 5 2.824 -2.355 -5.437 1.00 62.33 H new ATOM 0 HA LYS A 5 2.595 -4.654 -3.725 1.00 44.12 H new ATOM 0 HB2 LYS A 5 4.850 -4.047 -3.052 1.00 51.13 H new ATOM 0 HB3 LYS A 5 4.716 -3.925 -4.795 1.00 51.13 H new ATOM 0 HG2 LYS A 5 4.081 -1.363 -4.071 1.00 43.21 H new ATOM 0 HG3 LYS A 5 5.174 -1.799 -2.773 1.00 43.21 H new ATOM 0 HD2 LYS A 5 6.970 -2.254 -4.273 1.00 4.14 H new ATOM 0 HD3 LYS A 5 5.904 -2.348 -5.661 1.00 4.14 H new ATOM 0 HE2 LYS A 5 7.150 -0.229 -5.671 1.00 51.44 H new ATOM 0 HE3 LYS A 5 5.431 0.067 -5.504 1.00 51.44 H new ATOM 0 HZ1 LYS A 5 6.806 1.401 -3.982 1.00 71.44 H new ATOM 0 HZ2 LYS A 5 5.700 0.415 -3.154 1.00 71.44 H new ATOM 0 HZ3 LYS A 5 7.340 -0.020 -3.221 1.00 71.44 H new ATOM 95 N ILE A 6 2.141 -1.639 -2.520 1.00 4.14 N ATOM 96 CA ILE A 6 1.672 -0.896 -1.357 1.00 4.04 C ATOM 97 C ILE A 6 0.326 -1.424 -0.874 1.00 14.43 C ATOM 98 O ILE A 6 0.034 -1.407 0.322 1.00 13.10 O ATOM 99 CB ILE A 6 1.542 0.607 -1.664 1.00 54.41 C ATOM 100 CG1 ILE A 6 0.596 0.828 -2.846 1.00 53.03 C ATOM 101 CG2 ILE A 6 2.909 1.210 -1.953 1.00 35.22 C ATOM 102 CD1 ILE A 6 -0.738 1.423 -2.451 1.00 25.04 C ATOM 0 H ILE A 6 2.261 -1.075 -3.361 1.00 4.14 H new ATOM 0 HA ILE A 6 2.416 -1.034 -0.573 1.00 4.04 H new ATOM 0 HB ILE A 6 1.124 1.106 -0.790 1.00 54.41 H new ATOM 0 HG12 ILE A 6 1.078 1.486 -3.569 1.00 53.03 H new ATOM 0 HG13 ILE A 6 0.425 -0.125 -3.347 1.00 53.03 H new ATOM 0 HG21 ILE A 6 2.800 2.273 -2.168 1.00 35.22 H new ATOM 0 HG22 ILE A 6 3.555 1.080 -1.085 1.00 35.22 H new ATOM 0 HG23 ILE A 6 3.353 0.709 -2.814 1.00 35.22 H new ATOM 0 HD11 ILE A 6 -1.356 1.552 -3.339 1.00 25.04 H new ATOM 0 HD12 ILE A 6 -1.242 0.755 -1.752 1.00 25.04 H new ATOM 0 HD13 ILE A 6 -0.578 2.391 -1.977 1.00 25.04 H new ATOM 114 N TRP A 7 -0.490 -1.893 -1.811 1.00 1.10 N ATOM 115 CA TRP A 7 -1.806 -2.428 -1.481 1.00 0.23 C ATOM 116 C TRP A 7 -1.684 -3.740 -0.714 1.00 5.23 C ATOM 117 O TRP A 7 -2.207 -3.875 0.392 1.00 15.33 O ATOM 118 CB TRP A 7 -2.626 -2.642 -2.754 1.00 14.32 C ATOM 119 CG TRP A 7 -4.087 -2.851 -2.491 1.00 60.30 C ATOM 120 CD1 TRP A 7 -5.062 -1.895 -2.472 1.00 2.01 C ATOM 121 CD2 TRP A 7 -4.737 -4.095 -2.208 1.00 61.20 C ATOM 122 NE1 TRP A 7 -6.279 -2.470 -2.194 1.00 44.40 N ATOM 123 CE2 TRP A 7 -6.106 -3.818 -2.029 1.00 34.41 C ATOM 124 CE3 TRP A 7 -4.296 -5.416 -2.091 1.00 21.03 C ATOM 125 CZ2 TRP A 7 -7.035 -4.814 -1.738 1.00 21.22 C ATOM 126 CZ3 TRP A 7 -5.219 -6.403 -1.801 1.00 64.14 C ATOM 127 CH2 TRP A 7 -6.575 -6.098 -1.628 1.00 74.54 C ATOM 0 H TRP A 7 -0.264 -1.914 -2.805 1.00 1.10 H new ATOM 0 HA TRP A 7 -2.316 -1.704 -0.846 1.00 0.23 H new ATOM 0 HB2 TRP A 7 -2.502 -1.778 -3.407 1.00 14.32 H new ATOM 0 HB3 TRP A 7 -2.233 -3.506 -3.290 1.00 14.32 H new ATOM 0 HD1 TRP A 7 -4.901 -0.842 -2.649 1.00 2.01 H new ATOM 0 HE1 TRP A 7 -7.167 -1.973 -2.122 1.00 44.40 H new ATOM 0 HE3 TRP A 7 -3.253 -5.661 -2.225 1.00 21.03 H new ATOM 0 HZ2 TRP A 7 -8.081 -4.581 -1.604 1.00 21.22 H new ATOM 0 HZ3 TRP A 7 -4.889 -7.427 -1.706 1.00 64.14 H new ATOM 0 HH2 TRP A 7 -7.272 -6.892 -1.403 1.00 74.54 H new ATOM 138 N PHE A 8 -0.988 -4.705 -1.307 1.00 55.51 N ATOM 139 CA PHE A 8 -0.798 -6.007 -0.679 1.00 11.20 C ATOM 140 C PHE A 8 0.066 -5.886 0.573 1.00 40.32 C ATOM 141 O PHE A 8 -0.007 -6.722 1.473 1.00 72.14 O ATOM 142 CB PHE A 8 -0.153 -6.983 -1.665 1.00 53.11 C ATOM 143 CG PHE A 8 -1.079 -8.075 -2.119 1.00 60.05 C ATOM 144 CD1 PHE A 8 -1.839 -7.924 -3.268 1.00 62.02 C ATOM 145 CD2 PHE A 8 -1.190 -9.252 -1.397 1.00 63.44 C ATOM 146 CE1 PHE A 8 -2.691 -8.927 -3.689 1.00 74.23 C ATOM 147 CE2 PHE A 8 -2.040 -10.259 -1.814 1.00 31.11 C ATOM 148 CZ PHE A 8 -2.793 -10.096 -2.960 1.00 42.15 C ATOM 0 H PHE A 8 -0.546 -4.609 -2.221 1.00 55.51 H new ATOM 0 HA PHE A 8 -1.777 -6.389 -0.388 1.00 11.20 H new ATOM 0 HB2 PHE A 8 0.197 -6.429 -2.536 1.00 53.11 H new ATOM 0 HB3 PHE A 8 0.724 -7.432 -1.199 1.00 53.11 H new ATOM 0 HD1 PHE A 8 -1.764 -7.012 -3.841 1.00 62.02 H new ATOM 0 HD2 PHE A 8 -0.606 -9.384 -0.498 1.00 63.44 H new ATOM 0 HE1 PHE A 8 -3.277 -8.797 -4.587 1.00 74.23 H new ATOM 0 HE2 PHE A 8 -2.115 -11.173 -1.244 1.00 31.11 H new ATOM 0 HZ PHE A 8 -3.460 -10.881 -3.286 1.00 42.15 H new ATOM 158 N GLN A 9 0.884 -4.839 0.621 1.00 32.11 N ATOM 159 CA GLN A 9 1.763 -4.609 1.761 1.00 30.24 C ATOM 160 C GLN A 9 0.966 -4.553 3.061 1.00 41.05 C ATOM 161 O GLN A 9 1.491 -4.842 4.135 1.00 42.21 O ATOM 162 CB GLN A 9 2.547 -3.309 1.574 1.00 63.44 C ATOM 163 CG GLN A 9 3.076 -2.725 2.873 1.00 4.04 C ATOM 164 CD GLN A 9 4.361 -1.943 2.681 1.00 13.24 C ATOM 165 OE1 GLN A 9 4.376 -0.716 2.790 1.00 63.30 O ATOM 166 NE2 GLN A 9 5.447 -2.650 2.395 1.00 45.25 N ATOM 0 H GLN A 9 0.956 -4.137 -0.116 1.00 32.11 H new ATOM 0 HA GLN A 9 2.463 -5.442 1.821 1.00 30.24 H new ATOM 0 HB2 GLN A 9 3.384 -3.493 0.901 1.00 63.44 H new ATOM 0 HB3 GLN A 9 1.904 -2.574 1.090 1.00 63.44 H new ATOM 0 HG2 GLN A 9 2.319 -2.072 3.308 1.00 4.04 H new ATOM 0 HG3 GLN A 9 3.249 -3.531 3.586 1.00 4.04 H new ATOM 0 HE21 GLN A 9 5.388 -3.665 2.314 1.00 45.25 H new ATOM 0 HE22 GLN A 9 6.341 -2.178 2.256 1.00 45.25 H new ATOM 175 N ASN A 10 -0.305 -4.179 2.954 1.00 43.23 N ATOM 176 CA ASN A 10 -1.174 -4.084 4.121 1.00 52.32 C ATOM 177 C ASN A 10 -1.320 -5.441 4.802 1.00 12.23 C ATOM 178 O ASN A 10 -1.820 -5.533 5.924 1.00 63.02 O ATOM 179 CB ASN A 10 -2.551 -3.553 3.715 1.00 21.42 C ATOM 180 CG ASN A 10 -2.531 -2.069 3.407 1.00 44.25 C ATOM 181 OD1 ASN A 10 -2.844 -1.241 4.262 1.00 30.23 O ATOM 182 ND2 ASN A 10 -2.161 -1.725 2.178 1.00 2.03 N ATOM 0 H ASN A 10 -0.756 -3.937 2.072 1.00 43.23 H new ATOM 0 HA ASN A 10 -0.718 -3.390 4.828 1.00 52.32 H new ATOM 0 HB2 ASN A 10 -2.904 -4.098 2.840 1.00 21.42 H new ATOM 0 HB3 ASN A 10 -3.263 -3.745 4.518 1.00 21.42 H new ATOM 0 HD21 ASN A 10 -2.128 -0.741 1.912 1.00 2.03 H new ATOM 0 HD22 ASN A 10 -1.910 -2.445 1.501 1.00 2.03 H new ATOM 189 N ARG A 11 -0.880 -6.491 4.117 1.00 32.23 N ATOM 190 CA ARG A 11 -0.962 -7.843 4.656 1.00 73.50 C ATOM 191 C ARG A 11 0.075 -8.055 5.755 1.00 12.32 C ATOM 192 O ARG A 11 -0.068 -8.944 6.594 1.00 21.32 O ATOM 193 CB ARG A 11 -0.758 -8.872 3.542 1.00 25.24 C ATOM 194 CG ARG A 11 -0.431 -10.266 4.053 1.00 2.13 C ATOM 195 CD ARG A 11 -0.941 -11.340 3.106 1.00 62.43 C ATOM 196 NE ARG A 11 -0.671 -12.685 3.607 1.00 33.32 N ATOM 197 CZ ARG A 11 -1.347 -13.247 4.603 1.00 32.41 C ATOM 198 NH1 ARG A 11 -2.328 -12.584 5.200 1.00 22.44 N ATOM 199 NH2 ARG A 11 -1.043 -14.475 5.003 1.00 60.51 N ATOM 0 H ARG A 11 -0.463 -6.432 3.188 1.00 32.23 H new ATOM 0 HA ARG A 11 -1.954 -7.975 5.087 1.00 73.50 H new ATOM 0 HB2 ARG A 11 -1.661 -8.920 2.933 1.00 25.24 H new ATOM 0 HB3 ARG A 11 0.048 -8.535 2.890 1.00 25.24 H new ATOM 0 HG2 ARG A 11 0.648 -10.367 4.173 1.00 2.13 H new ATOM 0 HG3 ARG A 11 -0.875 -10.407 5.038 1.00 2.13 H new ATOM 0 HD2 ARG A 11 -2.014 -11.216 2.961 1.00 62.43 H new ATOM 0 HD3 ARG A 11 -0.471 -11.216 2.130 1.00 62.43 H new ATOM 0 HE ARG A 11 0.077 -13.222 3.168 1.00 33.32 H new ATOM 0 HH11 ARG A 11 -2.565 -11.640 4.895 1.00 22.44 H new ATOM 0 HH12 ARG A 11 -2.845 -13.018 5.964 1.00 22.44 H new ATOM 0 HH21 ARG A 11 -0.290 -14.988 4.546 1.00 60.51 H new ATOM 0 HH22 ARG A 11 -1.563 -14.906 5.768 1.00 60.51 H new ATOM 213 N ARG A 12 1.118 -7.231 5.743 1.00 30.44 N ATOM 214 CA ARG A 12 2.180 -7.329 6.738 1.00 74.22 C ATOM 215 C ARG A 12 1.630 -7.106 8.144 1.00 50.03 C ATOM 216 O ARG A 12 2.238 -7.517 9.131 1.00 25.40 O ATOM 217 CB ARG A 12 3.281 -6.309 6.441 1.00 33.43 C ATOM 218 CG ARG A 12 4.205 -6.051 7.620 1.00 63.32 C ATOM 219 CD ARG A 12 5.601 -5.664 7.158 1.00 25.12 C ATOM 220 NE ARG A 12 5.805 -4.218 7.185 1.00 63.25 N ATOM 221 CZ ARG A 12 6.970 -3.635 6.922 1.00 33.21 C ATOM 222 NH1 ARG A 12 8.029 -4.371 6.615 1.00 71.12 N ATOM 223 NH2 ARG A 12 7.076 -2.313 6.966 1.00 21.32 N ATOM 0 H ARG A 12 1.250 -6.489 5.056 1.00 30.44 H new ATOM 0 HA ARG A 12 2.601 -8.333 6.687 1.00 74.22 H new ATOM 0 HB2 ARG A 12 3.873 -6.661 5.596 1.00 33.43 H new ATOM 0 HB3 ARG A 12 2.821 -5.368 6.138 1.00 33.43 H new ATOM 0 HG2 ARG A 12 3.792 -5.255 8.240 1.00 63.32 H new ATOM 0 HG3 ARG A 12 4.261 -6.944 8.242 1.00 63.32 H new ATOM 0 HD2 ARG A 12 6.341 -6.146 7.797 1.00 25.12 H new ATOM 0 HD3 ARG A 12 5.764 -6.034 6.146 1.00 25.12 H new ATOM 0 HE ARG A 12 5.010 -3.623 7.418 1.00 63.25 H new ATOM 0 HH11 ARG A 12 7.951 -5.387 6.580 1.00 71.12 H new ATOM 0 HH12 ARG A 12 8.922 -3.921 6.414 1.00 71.12 H new ATOM 0 HH21 ARG A 12 6.263 -1.744 7.202 1.00 21.32 H new ATOM 0 HH22 ARG A 12 7.970 -1.866 6.764 1.00 21.32 H new ATOM 237 N MET A 13 0.476 -6.451 8.225 1.00 22.53 N ATOM 238 CA MET A 13 -0.155 -6.174 9.510 1.00 34.32 C ATOM 239 C MET A 13 -1.506 -6.875 9.614 1.00 15.21 C ATOM 240 O MET A 13 -2.028 -7.082 10.710 1.00 4.33 O ATOM 241 CB MET A 13 -0.333 -4.667 9.701 1.00 54.24 C ATOM 242 CG MET A 13 -0.606 -3.919 8.406 1.00 41.24 C ATOM 243 SD MET A 13 -0.836 -2.149 8.661 1.00 12.22 S ATOM 244 CE MET A 13 -2.214 -1.825 7.563 1.00 5.41 C ATOM 0 H MET A 13 -0.040 -6.103 7.417 1.00 22.53 H new ATOM 0 HA MET A 13 0.495 -6.558 10.296 1.00 34.32 H new ATOM 0 HB2 MET A 13 -1.157 -4.491 10.393 1.00 54.24 H new ATOM 0 HB3 MET A 13 0.565 -4.259 10.164 1.00 54.24 H new ATOM 0 HG2 MET A 13 0.224 -4.078 7.717 1.00 41.24 H new ATOM 0 HG3 MET A 13 -1.497 -4.333 7.933 1.00 41.24 H new ATOM 0 HE1 MET A 13 -2.475 -0.768 7.609 1.00 5.41 H new ATOM 0 HE2 MET A 13 -1.935 -2.086 6.542 1.00 5.41 H new ATOM 0 HE3 MET A 13 -3.072 -2.424 7.869 1.00 5.41 H new ATOM 254 N LYS A 14 -2.070 -7.238 8.467 1.00 45.34 N ATOM 255 CA LYS A 14 -3.360 -7.916 8.428 1.00 43.03 C ATOM 256 C LYS A 14 -3.198 -9.409 8.693 1.00 24.25 C ATOM 257 O LYS A 14 -3.829 -10.238 8.038 1.00 41.25 O ATOM 258 CB LYS A 14 -4.032 -7.699 7.070 1.00 14.24 C ATOM 259 CG LYS A 14 -5.529 -7.459 7.165 1.00 73.11 C ATOM 260 CD LYS A 14 -5.859 -5.976 7.145 1.00 1.14 C ATOM 261 CE LYS A 14 -6.862 -5.642 6.052 1.00 61.22 C ATOM 262 NZ LYS A 14 -7.033 -4.172 5.886 1.00 61.22 N ATOM 0 H LYS A 14 -1.653 -7.074 7.551 1.00 45.34 H new ATOM 0 HA LYS A 14 -3.989 -7.492 9.211 1.00 43.03 H new ATOM 0 HB2 LYS A 14 -3.566 -6.847 6.575 1.00 14.24 H new ATOM 0 HB3 LYS A 14 -3.851 -8.571 6.441 1.00 14.24 H new ATOM 0 HG2 LYS A 14 -6.031 -7.956 6.335 1.00 73.11 H new ATOM 0 HG3 LYS A 14 -5.912 -7.906 8.082 1.00 73.11 H new ATOM 0 HD2 LYS A 14 -6.262 -5.679 8.113 1.00 1.14 H new ATOM 0 HD3 LYS A 14 -4.946 -5.401 6.990 1.00 1.14 H new ATOM 0 HE2 LYS A 14 -6.530 -6.078 5.109 1.00 61.22 H new ATOM 0 HE3 LYS A 14 -7.824 -6.095 6.291 1.00 61.22 H new ATOM 0 HZ1 LYS A 14 -7.725 -3.986 5.132 1.00 61.22 H new ATOM 0 HZ2 LYS A 14 -7.374 -3.759 6.778 1.00 61.22 H new ATOM 0 HZ3 LYS A 14 -6.120 -3.743 5.632 1.00 61.22 H new ATOM 276 N TRP A 15 -2.350 -9.745 9.659 1.00 2.30 N ATOM 277 CA TRP A 15 -2.107 -11.139 10.012 1.00 43.10 C ATOM 278 C TRP A 15 -3.249 -11.694 10.855 1.00 20.15 C ATOM 279 O TRP A 15 -3.454 -12.906 10.920 1.00 31.45 O ATOM 280 CB TRP A 15 -0.785 -11.271 10.770 1.00 30.34 C ATOM 281 CG TRP A 15 0.064 -12.409 10.290 1.00 62.00 C ATOM 282 CD1 TRP A 15 -0.175 -13.742 10.467 1.00 40.11 C ATOM 283 CD2 TRP A 15 1.289 -12.313 9.555 1.00 23.24 C ATOM 284 NE1 TRP A 15 0.828 -14.481 9.886 1.00 11.54 N ATOM 285 CE2 TRP A 15 1.738 -13.628 9.320 1.00 52.41 C ATOM 286 CE3 TRP A 15 2.050 -11.245 9.072 1.00 60.42 C ATOM 287 CZ2 TRP A 15 2.912 -13.900 8.624 1.00 45.53 C ATOM 288 CZ3 TRP A 15 3.216 -11.517 8.381 1.00 12.13 C ATOM 289 CH2 TRP A 15 3.638 -12.835 8.162 1.00 54.03 C ATOM 0 H TRP A 15 -1.820 -9.071 10.211 1.00 2.30 H new ATOM 0 HA TRP A 15 -2.048 -11.717 9.090 1.00 43.10 H new ATOM 0 HB2 TRP A 15 -0.224 -10.342 10.672 1.00 30.34 H new ATOM 0 HB3 TRP A 15 -0.995 -11.406 11.831 1.00 30.34 H new ATOM 0 HD1 TRP A 15 -1.027 -14.155 10.987 1.00 40.11 H new ATOM 0 HE1 TRP A 15 0.885 -15.499 9.878 1.00 11.54 H new ATOM 0 HE3 TRP A 15 1.733 -10.226 9.236 1.00 60.42 H new ATOM 0 HZ2 TRP A 15 3.239 -14.915 8.454 1.00 45.53 H new ATOM 0 HZ3 TRP A 15 3.812 -10.699 8.003 1.00 12.13 H new ATOM 0 HH2 TRP A 15 4.554 -13.014 7.618 1.00 54.03 H new ATOM 300 N LYS A 16 -3.991 -10.800 11.501 1.00 60.44 N ATOM 301 CA LYS A 16 -5.114 -11.200 12.340 1.00 74.55 C ATOM 302 C LYS A 16 -6.055 -12.132 11.581 1.00 10.34 C ATOM 303 O LYS A 16 -6.538 -13.124 12.128 1.00 4.44 O ATOM 304 CB LYS A 16 -5.881 -9.967 12.823 1.00 21.31 C ATOM 305 CG LYS A 16 -4.992 -8.903 13.443 1.00 30.22 C ATOM 306 CD LYS A 16 -5.307 -7.523 12.892 1.00 50.23 C ATOM 307 CE LYS A 16 -6.306 -6.786 13.771 1.00 43.10 C ATOM 308 NZ LYS A 16 -6.044 -5.320 13.800 1.00 65.21 N ATOM 0 H LYS A 16 -3.834 -9.793 11.459 1.00 60.44 H new ATOM 0 HA LYS A 16 -4.718 -11.735 13.203 1.00 74.55 H new ATOM 0 HB2 LYS A 16 -6.421 -9.533 11.982 1.00 21.31 H new ATOM 0 HB3 LYS A 16 -6.627 -10.277 13.555 1.00 21.31 H new ATOM 0 HG2 LYS A 16 -5.124 -8.903 14.525 1.00 30.22 H new ATOM 0 HG3 LYS A 16 -3.947 -9.143 13.250 1.00 30.22 H new ATOM 0 HD2 LYS A 16 -4.388 -6.941 12.817 1.00 50.23 H new ATOM 0 HD3 LYS A 16 -5.708 -7.616 11.883 1.00 50.23 H new ATOM 0 HE2 LYS A 16 -7.316 -6.967 13.403 1.00 43.10 H new ATOM 0 HE3 LYS A 16 -6.260 -7.183 14.785 1.00 43.10 H new ATOM 0 HZ1 LYS A 16 -6.746 -4.854 14.410 1.00 65.21 H new ATOM 0 HZ2 LYS A 16 -5.090 -5.145 14.175 1.00 65.21 H new ATOM 0 HZ3 LYS A 16 -6.113 -4.936 12.836 1.00 65.21 H new ATOM 322 N LYS A 17 -6.311 -11.807 10.319 1.00 62.03 N ATOM 323 CA LYS A 17 -7.191 -12.615 9.484 1.00 72.44 C ATOM 324 C LYS A 17 -6.482 -13.880 9.010 1.00 42.24 C ATOM 325 O LYS A 17 -5.710 -13.848 8.050 1.00 14.15 O ATOM 326 CB LYS A 17 -7.671 -11.804 8.278 1.00 63.33 C ATOM 327 CG LYS A 17 -8.438 -10.549 8.655 1.00 31.11 C ATOM 328 CD LYS A 17 -9.225 -10.001 7.476 1.00 0.15 C ATOM 329 CE LYS A 17 -10.720 -10.215 7.656 1.00 30.15 C ATOM 330 NZ LYS A 17 -11.159 -11.534 7.123 1.00 35.32 N ATOM 0 H LYS A 17 -5.921 -10.989 9.851 1.00 62.03 H new ATOM 0 HA LYS A 17 -8.053 -12.906 10.084 1.00 72.44 H new ATOM 0 HB2 LYS A 17 -6.809 -11.525 7.672 1.00 63.33 H new ATOM 0 HB3 LYS A 17 -8.306 -12.435 7.656 1.00 63.33 H new ATOM 0 HG2 LYS A 17 -9.119 -10.771 9.477 1.00 31.11 H new ATOM 0 HG3 LYS A 17 -7.742 -9.790 9.013 1.00 31.11 H new ATOM 0 HD2 LYS A 17 -9.020 -8.936 7.363 1.00 0.15 H new ATOM 0 HD3 LYS A 17 -8.894 -10.488 6.559 1.00 0.15 H new ATOM 0 HE2 LYS A 17 -10.972 -10.149 8.715 1.00 30.15 H new ATOM 0 HE3 LYS A 17 -11.265 -9.419 7.149 1.00 30.15 H new ATOM 0 HZ1 LYS A 17 -12.184 -11.642 7.264 1.00 35.32 H new ATOM 0 HZ2 LYS A 17 -10.942 -11.588 6.107 1.00 35.32 H new ATOM 0 HZ3 LYS A 17 -10.658 -12.295 7.624 1.00 35.32 H new TER 344 LYS A 17