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 Set 1.1: A 1 ASP N :NH3+ -174:sc= -1.19 (180deg=-2.17) USER MOD Set 1.2: A 9 GLN : amide:sc= -0.0951 K(o=-1.3,f=-10!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 161:sc= -0.479 (180deg=-0.973) USER MOD Single : A 10 ASN : amide:sc= -1.04 K(o=-1,f=-6.6!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -135:sc= 0.161 (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 2.675 -2.031 0.222 1.00 21.02 N ATOM 2 CA ASP A 1 3.318 -0.913 0.903 1.00 60.01 C ATOM 3 C ASP A 1 4.734 -0.699 0.378 1.00 41.33 C ATOM 4 O ASP A 1 5.513 0.060 0.955 1.00 32.15 O ATOM 5 CB ASP A 1 3.352 -1.159 2.412 1.00 3.31 C ATOM 6 CG ASP A 1 2.476 -0.186 3.177 1.00 72.50 C ATOM 7 OD1 ASP A 1 1.391 -0.601 3.638 1.00 43.12 O ATOM 8 OD2 ASP A 1 2.875 0.989 3.316 1.00 74.45 O ATOM 0 H1 ASP A 1 1.681 -2.094 0.521 1.00 21.02 H new ATOM 0 H2 ASP A 1 2.718 -1.882 -0.806 1.00 21.02 H new ATOM 0 H3 ASP A 1 3.167 -2.915 0.465 1.00 21.02 H new ATOM 0 HA ASP A 1 2.736 -0.014 0.702 1.00 60.01 H new ATOM 0 HB2 ASP A 1 3.025 -2.178 2.619 1.00 3.31 H new ATOM 0 HB3 ASP A 1 4.379 -1.076 2.768 1.00 3.31 H new ATOM 13 N ARG A 2 5.061 -1.373 -0.720 1.00 51.31 N ATOM 14 CA ARG A 2 6.384 -1.258 -1.322 1.00 11.22 C ATOM 15 C ARG A 2 6.328 -0.436 -2.606 1.00 14.40 C ATOM 16 O ARG A 2 6.740 0.724 -2.630 1.00 20.41 O ATOM 17 CB ARG A 2 6.956 -2.646 -1.617 1.00 13.32 C ATOM 18 CG ARG A 2 7.729 -3.246 -0.454 1.00 0.42 C ATOM 19 CD ARG A 2 9.205 -2.888 -0.523 1.00 65.11 C ATOM 20 NE ARG A 2 9.807 -2.786 0.804 1.00 54.41 N ATOM 21 CZ ARG A 2 11.094 -2.531 1.010 1.00 50.12 C ATOM 22 NH1 ARG A 2 11.911 -2.353 -0.019 1.00 71.32 N ATOM 23 NH2 ARG A 2 11.566 -2.453 2.247 1.00 4.23 N ATOM 0 H ARG A 2 4.428 -2.004 -1.211 1.00 51.31 H new ATOM 0 HA ARG A 2 7.035 -0.747 -0.612 1.00 11.22 H new ATOM 0 HB2 ARG A 2 6.140 -3.317 -1.884 1.00 13.32 H new ATOM 0 HB3 ARG A 2 7.613 -2.582 -2.484 1.00 13.32 H new ATOM 0 HG2 ARG A 2 7.310 -2.888 0.486 1.00 0.42 H new ATOM 0 HG3 ARG A 2 7.616 -4.330 -0.461 1.00 0.42 H new ATOM 0 HD2 ARG A 2 9.734 -3.643 -1.104 1.00 65.11 H new ATOM 0 HD3 ARG A 2 9.324 -1.941 -1.049 1.00 65.11 H new ATOM 0 HE ARG A 2 9.206 -2.918 1.617 1.00 54.41 H new ATOM 0 HH11 ARG A 2 11.552 -2.412 -0.972 1.00 71.32 H new ATOM 0 HH12 ARG A 2 12.899 -2.157 0.142 1.00 71.32 H new ATOM 0 HH21 ARG A 2 10.940 -2.589 3.041 1.00 4.23 H new ATOM 0 HH22 ARG A 2 12.555 -2.257 2.404 1.00 4.23 H new ATOM 37 N GLN A 3 5.815 -1.045 -3.670 1.00 42.44 N ATOM 38 CA GLN A 3 5.707 -0.369 -4.958 1.00 15.11 C ATOM 39 C GLN A 3 4.253 -0.298 -5.415 1.00 21.23 C ATOM 40 O GLN A 3 3.625 0.759 -5.356 1.00 51.31 O ATOM 41 CB GLN A 3 6.549 -1.092 -6.010 1.00 5.21 C ATOM 42 CG GLN A 3 6.473 -0.460 -7.390 1.00 52.13 C ATOM 43 CD GLN A 3 7.784 0.171 -7.817 1.00 34.01 C ATOM 44 OE1 GLN A 3 8.241 1.145 -7.218 1.00 70.03 O ATOM 45 NE2 GLN A 3 8.396 -0.382 -8.857 1.00 63.30 N ATOM 0 H GLN A 3 5.468 -2.004 -3.666 1.00 42.44 H new ATOM 0 HA GLN A 3 6.082 0.647 -4.839 1.00 15.11 H new ATOM 0 HB2 GLN A 3 7.589 -1.107 -5.683 1.00 5.21 H new ATOM 0 HB3 GLN A 3 6.221 -2.129 -6.076 1.00 5.21 H new ATOM 0 HG2 GLN A 3 6.186 -1.219 -8.118 1.00 52.13 H new ATOM 0 HG3 GLN A 3 5.690 0.299 -7.395 1.00 52.13 H new ATOM 0 HE21 GLN A 3 7.981 -1.189 -9.323 1.00 63.30 H new ATOM 0 HE22 GLN A 3 9.282 -0.000 -9.190 1.00 63.30 H new ATOM 54 N ILE A 4 3.725 -1.430 -5.869 1.00 44.44 N ATOM 55 CA ILE A 4 2.346 -1.495 -6.335 1.00 72.43 C ATOM 56 C ILE A 4 1.514 -2.427 -5.460 1.00 52.50 C ATOM 57 O ILE A 4 0.289 -2.311 -5.400 1.00 24.31 O ATOM 58 CB ILE A 4 2.267 -1.976 -7.796 1.00 63.23 C ATOM 59 CG1 ILE A 4 2.859 -3.381 -7.926 1.00 60.22 C ATOM 60 CG2 ILE A 4 2.993 -1.003 -8.714 1.00 34.22 C ATOM 61 CD1 ILE A 4 2.578 -4.034 -9.262 1.00 22.15 C ATOM 0 H ILE A 4 4.231 -2.314 -5.924 1.00 44.44 H new ATOM 0 HA ILE A 4 1.944 -0.484 -6.272 1.00 72.43 H new ATOM 0 HB ILE A 4 1.219 -2.014 -8.094 1.00 63.23 H new ATOM 0 HG12 ILE A 4 3.937 -3.327 -7.777 1.00 60.22 H new ATOM 0 HG13 ILE A 4 2.458 -4.010 -7.132 1.00 60.22 H new ATOM 0 HG21 ILE A 4 2.928 -1.357 -9.743 1.00 34.22 H new ATOM 0 HG22 ILE A 4 2.531 -0.018 -8.639 1.00 34.22 H new ATOM 0 HG23 ILE A 4 4.040 -0.936 -8.418 1.00 34.22 H new ATOM 0 HD11 ILE A 4 3.027 -5.027 -9.283 1.00 22.15 H new ATOM 0 HD12 ILE A 4 1.501 -4.120 -9.406 1.00 22.15 H new ATOM 0 HD13 ILE A 4 3.003 -3.426 -10.061 1.00 22.15 H new ATOM 73 N LYS A 5 2.187 -3.349 -4.781 1.00 33.13 N ATOM 74 CA LYS A 5 1.511 -4.299 -3.905 1.00 24.40 C ATOM 75 C LYS A 5 1.074 -3.628 -2.607 1.00 40.43 C ATOM 76 O LYS A 5 1.645 -3.878 -1.545 1.00 52.32 O ATOM 77 CB LYS A 5 2.432 -5.482 -3.595 1.00 3.45 C ATOM 78 CG LYS A 5 2.242 -6.663 -4.530 1.00 11.00 C ATOM 79 CD LYS A 5 2.648 -6.318 -5.953 1.00 73.32 C ATOM 80 CE LYS A 5 2.939 -7.569 -6.768 1.00 25.11 C ATOM 81 NZ LYS A 5 3.361 -7.240 -8.158 1.00 0.13 N ATOM 0 H LYS A 5 3.200 -3.459 -4.820 1.00 33.13 H new ATOM 0 HA LYS A 5 0.623 -4.663 -4.422 1.00 24.40 H new ATOM 0 HB2 LYS A 5 3.468 -5.149 -3.650 1.00 3.45 H new ATOM 0 HB3 LYS A 5 2.257 -5.809 -2.570 1.00 3.45 H new ATOM 0 HG2 LYS A 5 2.834 -7.507 -4.176 1.00 11.00 H new ATOM 0 HG3 LYS A 5 1.198 -6.977 -4.514 1.00 11.00 H new ATOM 0 HD2 LYS A 5 1.852 -5.748 -6.432 1.00 73.32 H new ATOM 0 HD3 LYS A 5 3.531 -5.680 -5.936 1.00 73.32 H new ATOM 0 HE2 LYS A 5 3.722 -8.148 -6.278 1.00 25.11 H new ATOM 0 HE3 LYS A 5 2.049 -8.198 -6.798 1.00 25.11 H new ATOM 0 HZ1 LYS A 5 3.850 -8.058 -8.575 1.00 0.13 H new ATOM 0 HZ2 LYS A 5 2.523 -7.009 -8.729 1.00 0.13 H new ATOM 0 HZ3 LYS A 5 4.005 -6.424 -8.141 1.00 0.13 H new ATOM 95 N ILE A 6 0.058 -2.776 -2.700 1.00 64.04 N ATOM 96 CA ILE A 6 -0.456 -2.071 -1.533 1.00 33.11 C ATOM 97 C ILE A 6 -1.895 -2.480 -1.234 1.00 24.03 C ATOM 98 O ILE A 6 -2.428 -2.175 -0.167 1.00 61.10 O ATOM 99 CB ILE A 6 -0.398 -0.544 -1.726 1.00 72.34 C ATOM 100 CG1 ILE A 6 -0.631 -0.185 -3.195 1.00 75.13 C ATOM 101 CG2 ILE A 6 0.940 0.000 -1.248 1.00 72.45 C ATOM 102 CD1 ILE A 6 -1.972 -0.644 -3.724 1.00 33.20 C ATOM 0 H ILE A 6 -0.425 -2.558 -3.571 1.00 64.04 H new ATOM 0 HA ILE A 6 0.181 -2.347 -0.692 1.00 33.11 H new ATOM 0 HB ILE A 6 -1.188 -0.087 -1.130 1.00 72.34 H new ATOM 0 HG12 ILE A 6 -0.554 0.896 -3.313 1.00 75.13 H new ATOM 0 HG13 ILE A 6 0.160 -0.629 -3.799 1.00 75.13 H new ATOM 0 HG21 ILE A 6 0.966 1.080 -1.391 1.00 72.45 H new ATOM 0 HG22 ILE A 6 1.069 -0.229 -0.190 1.00 72.45 H new ATOM 0 HG23 ILE A 6 1.745 -0.461 -1.820 1.00 72.45 H new ATOM 0 HD11 ILE A 6 -2.068 -0.356 -4.771 1.00 33.20 H new ATOM 0 HD12 ILE A 6 -2.045 -1.728 -3.638 1.00 33.20 H new ATOM 0 HD13 ILE A 6 -2.770 -0.179 -3.145 1.00 33.20 H new ATOM 114 N TRP A 7 -2.516 -3.173 -2.181 1.00 63.01 N ATOM 115 CA TRP A 7 -3.893 -3.626 -2.018 1.00 44.11 C ATOM 116 C TRP A 7 -3.939 -5.105 -1.652 1.00 33.14 C ATOM 117 O TRP A 7 -4.645 -5.503 -0.724 1.00 43.12 O ATOM 118 CB TRP A 7 -4.687 -3.381 -3.302 1.00 12.51 C ATOM 119 CG TRP A 7 -6.171 -3.390 -3.093 1.00 33.51 C ATOM 120 CD1 TRP A 7 -7.010 -4.461 -3.219 1.00 25.31 C ATOM 121 CD2 TRP A 7 -6.992 -2.277 -2.723 1.00 71.20 C ATOM 122 NE1 TRP A 7 -8.302 -4.081 -2.950 1.00 11.33 N ATOM 123 CE2 TRP A 7 -8.318 -2.746 -2.642 1.00 0.00 C ATOM 124 CE3 TRP A 7 -6.736 -0.931 -2.450 1.00 40.24 C ATOM 125 CZ2 TRP A 7 -9.382 -1.915 -2.301 1.00 45.42 C ATOM 126 CZ3 TRP A 7 -7.793 -0.107 -2.113 1.00 3.14 C ATOM 127 CH2 TRP A 7 -9.102 -0.601 -2.040 1.00 0.14 C ATOM 0 H TRP A 7 -2.089 -3.434 -3.070 1.00 63.01 H new ATOM 0 HA TRP A 7 -4.344 -3.056 -1.206 1.00 44.11 H new ATOM 0 HB2 TRP A 7 -4.393 -2.421 -3.725 1.00 12.51 H new ATOM 0 HB3 TRP A 7 -4.426 -4.145 -4.034 1.00 12.51 H new ATOM 0 HD1 TRP A 7 -6.702 -5.460 -3.490 1.00 25.31 H new ATOM 0 HE1 TRP A 7 -9.117 -4.693 -2.975 1.00 11.33 H new ATOM 0 HE3 TRP A 7 -5.730 -0.541 -2.501 1.00 40.24 H new ATOM 0 HZ2 TRP A 7 -10.392 -2.294 -2.245 1.00 45.42 H new ATOM 0 HZ3 TRP A 7 -7.607 0.936 -1.902 1.00 3.14 H new ATOM 0 HH2 TRP A 7 -9.906 0.068 -1.772 1.00 0.14 H new ATOM 138 N PHE A 8 -3.184 -5.916 -2.385 1.00 23.23 N ATOM 139 CA PHE A 8 -3.140 -7.352 -2.136 1.00 60.54 C ATOM 140 C PHE A 8 -2.194 -7.677 -0.984 1.00 13.43 C ATOM 141 O PHE A 8 -2.046 -8.835 -0.597 1.00 32.43 O ATOM 142 CB PHE A 8 -2.698 -8.096 -3.398 1.00 62.33 C ATOM 143 CG PHE A 8 -3.764 -8.982 -3.977 1.00 13.31 C ATOM 144 CD1 PHE A 8 -4.564 -8.536 -5.017 1.00 33.23 C ATOM 145 CD2 PHE A 8 -3.967 -10.259 -3.481 1.00 30.44 C ATOM 146 CE1 PHE A 8 -5.546 -9.348 -5.552 1.00 34.53 C ATOM 147 CE2 PHE A 8 -4.947 -11.076 -4.012 1.00 31.31 C ATOM 148 CZ PHE A 8 -5.739 -10.620 -5.048 1.00 4.12 C ATOM 0 H PHE A 8 -2.594 -5.603 -3.156 1.00 23.23 H new ATOM 0 HA PHE A 8 -4.143 -7.678 -1.862 1.00 60.54 H new ATOM 0 HB2 PHE A 8 -2.393 -7.369 -4.151 1.00 62.33 H new ATOM 0 HB3 PHE A 8 -1.821 -8.701 -3.165 1.00 62.33 H new ATOM 0 HD1 PHE A 8 -4.418 -7.542 -5.414 1.00 33.23 H new ATOM 0 HD2 PHE A 8 -3.352 -10.621 -2.670 1.00 30.44 H new ATOM 0 HE1 PHE A 8 -6.162 -8.989 -6.363 1.00 34.53 H new ATOM 0 HE2 PHE A 8 -5.094 -12.071 -3.617 1.00 31.31 H new ATOM 0 HZ PHE A 8 -6.507 -11.256 -5.463 1.00 4.12 H new ATOM 158 N GLN A 9 -1.557 -6.644 -0.441 1.00 20.32 N ATOM 159 CA GLN A 9 -0.625 -6.819 0.666 1.00 24.25 C ATOM 160 C GLN A 9 -1.369 -6.924 1.994 1.00 40.15 C ATOM 161 O GLN A 9 -0.873 -7.520 2.949 1.00 54.22 O ATOM 162 CB GLN A 9 0.367 -5.655 0.715 1.00 71.53 C ATOM 163 CG GLN A 9 1.016 -5.465 2.076 1.00 21.41 C ATOM 164 CD GLN A 9 2.406 -4.867 1.982 1.00 53.15 C ATOM 165 OE1 GLN A 9 2.943 -4.685 0.888 1.00 13.25 O ATOM 166 NE2 GLN A 9 2.996 -4.557 3.130 1.00 45.23 N ATOM 0 H GLN A 9 -1.669 -5.678 -0.750 1.00 20.32 H new ATOM 0 HA GLN A 9 -0.078 -7.747 0.503 1.00 24.25 H new ATOM 0 HB2 GLN A 9 1.146 -5.821 -0.029 1.00 71.53 H new ATOM 0 HB3 GLN A 9 -0.150 -4.736 0.437 1.00 71.53 H new ATOM 0 HG2 GLN A 9 0.387 -4.818 2.687 1.00 21.41 H new ATOM 0 HG3 GLN A 9 1.072 -6.427 2.585 1.00 21.41 H new ATOM 0 HE21 GLN A 9 2.514 -4.725 4.013 1.00 45.23 H new ATOM 0 HE22 GLN A 9 3.932 -4.151 3.129 1.00 45.23 H new ATOM 175 N ASN A 10 -2.562 -6.340 2.045 1.00 42.11 N ATOM 176 CA ASN A 10 -3.374 -6.367 3.256 1.00 55.24 C ATOM 177 C ASN A 10 -3.720 -7.800 3.647 1.00 20.32 C ATOM 178 O ASN A 10 -4.191 -8.055 4.756 1.00 70.44 O ATOM 179 CB ASN A 10 -4.657 -5.559 3.052 1.00 55.43 C ATOM 180 CG ASN A 10 -5.575 -6.181 2.017 1.00 63.20 C ATOM 181 OD1 ASN A 10 -5.185 -7.103 1.300 1.00 42.10 O ATOM 182 ND2 ASN A 10 -6.801 -5.679 1.935 1.00 52.30 N ATOM 0 H ASN A 10 -2.987 -5.843 1.263 1.00 42.11 H new ATOM 0 HA ASN A 10 -2.794 -5.919 4.063 1.00 55.24 H new ATOM 0 HB2 ASN A 10 -5.187 -5.478 4.001 1.00 55.43 H new ATOM 0 HB3 ASN A 10 -4.400 -4.546 2.743 1.00 55.43 H new ATOM 0 HD21 ASN A 10 -7.463 -6.058 1.258 1.00 52.30 H new ATOM 0 HD22 ASN A 10 -7.081 -4.915 2.550 1.00 52.30 H new ATOM 189 N ARG A 11 -3.482 -8.732 2.730 1.00 61.11 N ATOM 190 CA ARG A 11 -3.768 -10.140 2.979 1.00 53.23 C ATOM 191 C ARG A 11 -2.486 -10.911 3.276 1.00 22.25 C ATOM 192 O ARG A 11 -2.524 -12.003 3.845 1.00 41.34 O ATOM 193 CB ARG A 11 -4.480 -10.758 1.774 1.00 61.20 C ATOM 194 CG ARG A 11 -3.564 -11.004 0.586 1.00 33.20 C ATOM 195 CD ARG A 11 -3.402 -12.490 0.306 1.00 55.04 C ATOM 196 NE ARG A 11 -2.184 -13.030 0.903 1.00 72.21 N ATOM 197 CZ ARG A 11 -1.691 -14.228 0.610 1.00 63.14 C ATOM 198 NH1 ARG A 11 -2.308 -15.006 -0.269 1.00 30.34 N ATOM 199 NH2 ARG A 11 -0.577 -14.650 1.195 1.00 40.30 N ATOM 0 H ARG A 11 -3.092 -8.538 1.808 1.00 61.11 H new ATOM 0 HA ARG A 11 -4.420 -10.204 3.850 1.00 53.23 H new ATOM 0 HB2 ARG A 11 -4.932 -11.703 2.075 1.00 61.20 H new ATOM 0 HB3 ARG A 11 -5.292 -10.100 1.466 1.00 61.20 H new ATOM 0 HG2 ARG A 11 -3.969 -10.508 -0.296 1.00 33.20 H new ATOM 0 HG3 ARG A 11 -2.587 -10.561 0.780 1.00 33.20 H new ATOM 0 HD2 ARG A 11 -4.266 -13.028 0.695 1.00 55.04 H new ATOM 0 HD3 ARG A 11 -3.382 -12.656 -0.771 1.00 55.04 H new ATOM 0 HE ARG A 11 -1.684 -12.456 1.582 1.00 72.21 H new ATOM 0 HH11 ARG A 11 -3.164 -14.685 -0.722 1.00 30.34 H new ATOM 0 HH12 ARG A 11 -1.927 -15.926 -0.492 1.00 30.34 H new ATOM 0 HH21 ARG A 11 -0.098 -14.054 1.870 1.00 40.30 H new ATOM 0 HH22 ARG A 11 -0.199 -15.570 0.969 1.00 40.30 H new ATOM 213 N ARG A 12 -1.352 -10.336 2.888 1.00 31.35 N ATOM 214 CA ARG A 12 -0.058 -10.970 3.112 1.00 35.41 C ATOM 215 C ARG A 12 0.157 -11.257 4.595 1.00 4.23 C ATOM 216 O ARG A 12 0.060 -12.401 5.037 1.00 62.31 O ATOM 217 CB ARG A 12 1.068 -10.080 2.585 1.00 51.25 C ATOM 218 CG ARG A 12 1.278 -10.188 1.083 1.00 33.40 C ATOM 219 CD ARG A 12 2.318 -11.244 0.741 1.00 53.43 C ATOM 220 NE ARG A 12 1.977 -11.973 -0.478 1.00 0.12 N ATOM 221 CZ ARG A 12 2.207 -11.508 -1.701 1.00 32.31 C ATOM 222 NH1 ARG A 12 2.775 -10.322 -1.867 1.00 62.11 N ATOM 223 NH2 ARG A 12 1.868 -12.231 -2.761 1.00 23.10 N ATOM 0 H ARG A 12 -1.303 -9.432 2.417 1.00 31.35 H new ATOM 0 HA ARG A 12 -0.047 -11.916 2.571 1.00 35.41 H new ATOM 0 HB2 ARG A 12 0.849 -9.043 2.839 1.00 51.25 H new ATOM 0 HB3 ARG A 12 1.996 -10.343 3.093 1.00 51.25 H new ATOM 0 HG2 ARG A 12 0.333 -10.436 0.599 1.00 33.40 H new ATOM 0 HG3 ARG A 12 1.595 -9.223 0.688 1.00 33.40 H new ATOM 0 HD2 ARG A 12 3.291 -10.768 0.619 1.00 53.43 H new ATOM 0 HD3 ARG A 12 2.408 -11.946 1.570 1.00 53.43 H new ATOM 0 HE ARG A 12 1.538 -12.889 -0.385 1.00 0.12 H new ATOM 0 HH11 ARG A 12 3.037 -9.764 -1.054 1.00 62.11 H new ATOM 0 HH12 ARG A 12 2.950 -9.968 -2.807 1.00 62.11 H new ATOM 0 HH21 ARG A 12 1.431 -13.144 -2.637 1.00 23.10 H new ATOM 0 HH22 ARG A 12 2.045 -11.874 -3.700 1.00 23.10 H new ATOM 237 N MET A 13 0.451 -10.209 5.358 1.00 23.13 N ATOM 238 CA MET A 13 0.680 -10.348 6.792 1.00 62.52 C ATOM 239 C MET A 13 -0.343 -9.544 7.587 1.00 51.44 C ATOM 240 O MET A 13 -0.576 -9.808 8.766 1.00 22.13 O ATOM 241 CB MET A 13 2.096 -9.892 7.151 1.00 54.14 C ATOM 242 CG MET A 13 2.607 -8.757 6.278 1.00 5.04 C ATOM 243 SD MET A 13 4.265 -8.219 6.741 1.00 11.41 S ATOM 244 CE MET A 13 3.894 -7.110 8.098 1.00 4.01 C ATOM 0 H MET A 13 0.536 -9.255 5.008 1.00 23.13 H new ATOM 0 HA MET A 13 0.569 -11.401 7.052 1.00 62.52 H new ATOM 0 HB2 MET A 13 2.114 -9.574 8.193 1.00 54.14 H new ATOM 0 HB3 MET A 13 2.775 -10.740 7.065 1.00 54.14 H new ATOM 0 HG2 MET A 13 2.611 -9.078 5.236 1.00 5.04 H new ATOM 0 HG3 MET A 13 1.922 -7.912 6.349 1.00 5.04 H new ATOM 0 HE1 MET A 13 4.821 -6.695 8.493 1.00 4.01 H new ATOM 0 HE2 MET A 13 3.256 -6.301 7.742 1.00 4.01 H new ATOM 0 HE3 MET A 13 3.378 -7.659 8.886 1.00 4.01 H new ATOM 254 N LYS A 14 -0.952 -8.560 6.933 1.00 2.33 N ATOM 255 CA LYS A 14 -1.951 -7.716 7.578 1.00 72.11 C ATOM 256 C LYS A 14 -3.311 -8.407 7.605 1.00 41.13 C ATOM 257 O LYS A 14 -4.339 -7.785 7.337 1.00 2.32 O ATOM 258 CB LYS A 14 -2.063 -6.375 6.849 1.00 11.14 C ATOM 259 CG LYS A 14 -0.960 -5.394 7.208 1.00 32.11 C ATOM 260 CD LYS A 14 -0.314 -4.803 5.966 1.00 21.13 C ATOM 261 CE LYS A 14 -0.946 -3.473 5.588 1.00 15.41 C ATOM 262 NZ LYS A 14 -0.032 -2.328 5.855 1.00 51.00 N ATOM 0 H LYS A 14 -0.771 -8.328 5.956 1.00 2.33 H new ATOM 0 HA LYS A 14 -1.632 -7.539 8.605 1.00 72.11 H new ATOM 0 HB2 LYS A 14 -2.044 -6.553 5.774 1.00 11.14 H new ATOM 0 HB3 LYS A 14 -3.028 -5.924 7.081 1.00 11.14 H new ATOM 0 HG2 LYS A 14 -1.370 -4.593 7.822 1.00 32.11 H new ATOM 0 HG3 LYS A 14 -0.203 -5.900 7.808 1.00 32.11 H new ATOM 0 HD2 LYS A 14 0.753 -4.663 6.141 1.00 21.13 H new ATOM 0 HD3 LYS A 14 -0.412 -5.503 5.136 1.00 21.13 H new ATOM 0 HE2 LYS A 14 -1.213 -3.485 4.531 1.00 15.41 H new ATOM 0 HE3 LYS A 14 -1.871 -3.338 6.149 1.00 15.41 H new ATOM 0 HZ1 LYS A 14 -0.561 -1.563 6.322 1.00 51.00 H new ATOM 0 HZ2 LYS A 14 0.744 -2.640 6.473 1.00 51.00 H new ATOM 0 HZ3 LYS A 14 0.360 -1.980 4.957 1.00 51.00 H new ATOM 276 N TRP A 15 -3.309 -9.694 7.930 1.00 25.42 N ATOM 277 CA TRP A 15 -4.543 -10.469 7.993 1.00 1.13 C ATOM 278 C TRP A 15 -5.550 -9.812 8.930 1.00 14.04 C ATOM 279 O TRP A 15 -6.750 -9.792 8.653 1.00 2.54 O ATOM 280 CB TRP A 15 -4.250 -11.896 8.459 1.00 74.34 C ATOM 281 CG TRP A 15 -3.809 -11.976 9.889 1.00 63.24 C ATOM 282 CD1 TRP A 15 -2.527 -11.909 10.355 1.00 11.45 C ATOM 283 CD2 TRP A 15 -4.648 -12.141 11.037 1.00 40.42 C ATOM 284 NE1 TRP A 15 -2.519 -12.021 11.725 1.00 71.21 N ATOM 285 CE2 TRP A 15 -3.808 -12.164 12.167 1.00 3.41 C ATOM 286 CE3 TRP A 15 -6.027 -12.269 11.220 1.00 13.44 C ATOM 287 CZ2 TRP A 15 -4.303 -12.311 13.460 1.00 54.41 C ATOM 288 CZ3 TRP A 15 -6.518 -12.415 12.504 1.00 3.30 C ATOM 289 CH2 TRP A 15 -5.658 -12.434 13.610 1.00 1.03 C ATOM 0 H TRP A 15 -2.467 -10.224 8.154 1.00 25.42 H new ATOM 0 HA TRP A 15 -4.974 -10.503 6.992 1.00 1.13 H new ATOM 0 HB2 TRP A 15 -5.145 -12.504 8.328 1.00 74.34 H new ATOM 0 HB3 TRP A 15 -3.476 -12.326 7.823 1.00 74.34 H new ATOM 0 HD1 TRP A 15 -1.649 -11.786 9.738 1.00 11.45 H new ATOM 0 HE1 TRP A 15 -1.688 -12.001 12.317 1.00 71.21 H new ATOM 0 HE3 TRP A 15 -6.698 -12.254 10.373 1.00 13.44 H new ATOM 0 HZ2 TRP A 15 -3.642 -12.327 14.314 1.00 54.41 H new ATOM 0 HZ3 TRP A 15 -7.582 -12.516 12.657 1.00 3.30 H new ATOM 0 HH2 TRP A 15 -6.073 -12.548 14.601 1.00 1.03 H new ATOM 300 N LYS A 16 -5.056 -9.275 10.041 1.00 73.21 N ATOM 301 CA LYS A 16 -5.913 -8.616 11.019 1.00 0.52 C ATOM 302 C LYS A 16 -6.795 -7.566 10.350 1.00 31.32 C ATOM 303 O LYS A 16 -7.939 -7.354 10.753 1.00 51.34 O ATOM 304 CB LYS A 16 -5.064 -7.962 12.112 1.00 14.12 C ATOM 305 CG LYS A 16 -3.927 -7.112 11.573 1.00 61.23 C ATOM 306 CD LYS A 16 -2.573 -7.722 11.896 1.00 73.33 C ATOM 307 CE LYS A 16 -1.523 -6.650 12.140 1.00 3.03 C ATOM 308 NZ LYS A 16 -0.280 -7.216 12.735 1.00 72.24 N ATOM 0 H LYS A 16 -4.066 -9.284 10.286 1.00 73.21 H new ATOM 0 HA LYS A 16 -6.556 -9.372 11.469 1.00 0.52 H new ATOM 0 HB2 LYS A 16 -5.706 -7.341 12.736 1.00 14.12 H new ATOM 0 HB3 LYS A 16 -4.652 -8.740 12.754 1.00 14.12 H new ATOM 0 HG2 LYS A 16 -4.031 -7.006 10.493 1.00 61.23 H new ATOM 0 HG3 LYS A 16 -3.987 -6.110 11.999 1.00 61.23 H new ATOM 0 HD2 LYS A 16 -2.659 -8.356 12.779 1.00 73.33 H new ATOM 0 HD3 LYS A 16 -2.256 -8.363 11.073 1.00 73.33 H new ATOM 0 HE2 LYS A 16 -1.283 -6.156 11.199 1.00 3.03 H new ATOM 0 HE3 LYS A 16 -1.930 -5.888 12.805 1.00 3.03 H new ATOM 0 HZ1 LYS A 16 0.411 -6.454 12.886 1.00 72.24 H new ATOM 0 HZ2 LYS A 16 -0.504 -7.665 13.646 1.00 72.24 H new ATOM 0 HZ3 LYS A 16 0.122 -7.925 12.089 1.00 72.24 H new ATOM 322 N LYS A 17 -6.257 -6.913 9.326 1.00 62.53 N ATOM 323 CA LYS A 17 -6.995 -5.888 8.598 1.00 32.11 C ATOM 324 C LYS A 17 -7.139 -6.262 7.126 1.00 21.24 C ATOM 325 O LYS A 17 -7.335 -5.397 6.272 1.00 31.23 O ATOM 326 CB LYS A 17 -6.290 -4.536 8.725 1.00 10.21 C ATOM 327 CG LYS A 17 -4.799 -4.599 8.444 1.00 42.34 C ATOM 328 CD LYS A 17 -4.111 -3.287 8.785 1.00 71.41 C ATOM 329 CE LYS A 17 -3.602 -3.281 10.218 1.00 32.52 C ATOM 330 NZ LYS A 17 -3.997 -2.041 10.942 1.00 64.13 N ATOM 0 H LYS A 17 -5.311 -7.076 8.981 1.00 62.53 H new ATOM 0 HA LYS A 17 -7.991 -5.814 9.035 1.00 32.11 H new ATOM 0 HB2 LYS A 17 -6.752 -3.829 8.036 1.00 10.21 H new ATOM 0 HB3 LYS A 17 -6.445 -4.148 9.732 1.00 10.21 H new ATOM 0 HG2 LYS A 17 -4.352 -5.407 9.024 1.00 42.34 H new ATOM 0 HG3 LYS A 17 -4.636 -4.834 7.392 1.00 42.34 H new ATOM 0 HD2 LYS A 17 -3.278 -3.123 8.101 1.00 71.41 H new ATOM 0 HD3 LYS A 17 -4.808 -2.461 8.642 1.00 71.41 H new ATOM 0 HE2 LYS A 17 -3.994 -4.150 10.746 1.00 32.52 H new ATOM 0 HE3 LYS A 17 -2.516 -3.371 10.218 1.00 32.52 H new ATOM 0 HZ1 LYS A 17 -3.631 -2.076 11.915 1.00 64.13 H new ATOM 0 HZ2 LYS A 17 -3.602 -1.213 10.453 1.00 64.13 H new ATOM 0 HZ3 LYS A 17 -5.034 -1.968 10.965 1.00 64.13 H new TER 344 LYS A 17