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+ 172:sc= -0.199 (180deg=-0.244) USER MOD Single : A 3 GLN : amide:sc= -2.25 K(o=-2.3,f=-4.1!) USER MOD Single : A 5 LYS NZ :NH3+ -168:sc= -1.85! (180deg=-2.12!) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0028) USER MOD Single : A 13 MET CE :methyl -165:sc=-0.00152 (180deg=-0.113) 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 6.987 -2.721 -7.246 1.00 65.45 N ATOM 2 CA ASP A 1 6.626 -3.223 -5.925 1.00 43.55 C ATOM 3 C ASP A 1 5.656 -2.272 -5.230 1.00 62.44 C ATOM 4 O ASP A 1 5.387 -2.408 -4.037 1.00 34.41 O ATOM 5 CB ASP A 1 7.879 -3.410 -5.068 1.00 13.03 C ATOM 6 CG ASP A 1 8.154 -4.868 -4.756 1.00 41.12 C ATOM 7 OD1 ASP A 1 8.295 -5.662 -5.710 1.00 31.44 O ATOM 8 OD2 ASP A 1 8.230 -5.214 -3.559 1.00 33.30 O ATOM 0 H1 ASP A 1 7.747 -3.308 -7.645 1.00 65.45 H new ATOM 0 H2 ASP A 1 6.156 -2.759 -7.871 1.00 65.45 H new ATOM 0 H3 ASP A 1 7.315 -1.737 -7.166 1.00 65.45 H new ATOM 0 HA ASP A 1 6.134 -4.188 -6.051 1.00 43.55 H new ATOM 0 HB2 ASP A 1 8.738 -2.984 -5.587 1.00 13.03 H new ATOM 0 HB3 ASP A 1 7.764 -2.857 -4.136 1.00 13.03 H new ATOM 13 N ARG A 2 5.136 -1.310 -5.985 1.00 13.02 N ATOM 14 CA ARG A 2 4.197 -0.336 -5.441 1.00 5.34 C ATOM 15 C ARG A 2 2.834 -0.460 -6.113 1.00 54.25 C ATOM 16 O ARG A 2 1.825 0.002 -5.581 1.00 53.23 O ATOM 17 CB ARG A 2 4.740 1.083 -5.622 1.00 2.03 C ATOM 18 CG ARG A 2 5.736 1.495 -4.550 1.00 42.51 C ATOM 19 CD ARG A 2 5.526 2.939 -4.120 1.00 71.20 C ATOM 20 NE ARG A 2 6.232 3.249 -2.880 1.00 30.23 N ATOM 21 CZ ARG A 2 6.402 4.483 -2.420 1.00 1.32 C ATOM 22 NH1 ARG A 2 5.919 5.518 -3.094 1.00 24.11 N ATOM 23 NH2 ARG A 2 7.056 4.685 -1.283 1.00 20.32 N ATOM 0 H ARG A 2 5.349 -1.184 -6.975 1.00 13.02 H new ATOM 0 HA ARG A 2 4.077 -0.539 -4.377 1.00 5.34 H new ATOM 0 HB2 ARG A 2 5.218 1.158 -6.599 1.00 2.03 H new ATOM 0 HB3 ARG A 2 3.906 1.785 -5.621 1.00 2.03 H new ATOM 0 HG2 ARG A 2 5.635 0.838 -3.686 1.00 42.51 H new ATOM 0 HG3 ARG A 2 6.751 1.371 -4.928 1.00 42.51 H new ATOM 0 HD2 ARG A 2 5.871 3.606 -4.910 1.00 71.20 H new ATOM 0 HD3 ARG A 2 4.460 3.126 -3.987 1.00 71.20 H new ATOM 0 HE ARG A 2 6.616 2.475 -2.337 1.00 30.23 H new ATOM 0 HH11 ARG A 2 5.415 5.367 -3.968 1.00 24.11 H new ATOM 0 HH12 ARG A 2 6.051 6.465 -2.738 1.00 24.11 H new ATOM 0 HH21 ARG A 2 7.429 3.892 -0.761 1.00 20.32 H new ATOM 0 HH22 ARG A 2 7.186 5.633 -0.931 1.00 20.32 H new ATOM 37 N GLN A 3 2.813 -1.086 -7.286 1.00 15.32 N ATOM 38 CA GLN A 3 1.573 -1.269 -8.031 1.00 51.12 C ATOM 39 C GLN A 3 0.571 -2.092 -7.228 1.00 10.52 C ATOM 40 O GLN A 3 -0.431 -1.566 -6.743 1.00 12.52 O ATOM 41 CB GLN A 3 1.855 -1.952 -9.370 1.00 74.44 C ATOM 42 CG GLN A 3 0.626 -2.087 -10.255 1.00 53.01 C ATOM 43 CD GLN A 3 0.560 -3.426 -10.963 1.00 43.34 C ATOM 44 OE1 GLN A 3 0.957 -4.453 -10.412 1.00 43.32 O ATOM 45 NE2 GLN A 3 0.057 -3.422 -12.192 1.00 44.44 N ATOM 0 H GLN A 3 3.640 -1.474 -7.740 1.00 15.32 H new ATOM 0 HA GLN A 3 1.141 -0.285 -8.216 1.00 51.12 H new ATOM 0 HB2 GLN A 3 2.617 -1.385 -9.905 1.00 74.44 H new ATOM 0 HB3 GLN A 3 2.268 -2.943 -9.183 1.00 74.44 H new ATOM 0 HG2 GLN A 3 -0.270 -1.957 -9.648 1.00 53.01 H new ATOM 0 HG3 GLN A 3 0.628 -1.288 -10.996 1.00 53.01 H new ATOM 0 HE21 GLN A 3 -0.260 -2.548 -12.610 1.00 44.44 H new ATOM 0 HE22 GLN A 3 -0.012 -4.293 -12.718 1.00 44.44 H new ATOM 54 N ILE A 4 0.848 -3.384 -7.092 1.00 3.25 N ATOM 55 CA ILE A 4 -0.029 -4.278 -6.346 1.00 64.33 C ATOM 56 C ILE A 4 0.676 -4.841 -5.117 1.00 4.23 C ATOM 57 O ILE A 4 0.032 -5.259 -4.155 1.00 21.14 O ATOM 58 CB ILE A 4 -0.518 -5.446 -7.223 1.00 21.32 C ATOM 59 CG1 ILE A 4 0.670 -6.278 -7.711 1.00 74.51 C ATOM 60 CG2 ILE A 4 -1.325 -4.922 -8.401 1.00 63.24 C ATOM 61 CD1 ILE A 4 0.766 -7.637 -7.053 1.00 64.23 C ATOM 0 H ILE A 4 1.672 -3.835 -7.488 1.00 3.25 H new ATOM 0 HA ILE A 4 -0.888 -3.686 -6.030 1.00 64.33 H new ATOM 0 HB ILE A 4 -1.164 -6.087 -6.622 1.00 21.32 H new ATOM 0 HG12 ILE A 4 0.592 -6.410 -8.790 1.00 74.51 H new ATOM 0 HG13 ILE A 4 1.591 -5.726 -7.523 1.00 74.51 H new ATOM 0 HG21 ILE A 4 -1.664 -5.759 -9.011 1.00 63.24 H new ATOM 0 HG22 ILE A 4 -2.189 -4.369 -8.033 1.00 63.24 H new ATOM 0 HG23 ILE A 4 -0.702 -4.262 -9.004 1.00 63.24 H new ATOM 0 HD11 ILE A 4 1.631 -8.172 -7.447 1.00 64.23 H new ATOM 0 HD12 ILE A 4 0.876 -7.513 -5.976 1.00 64.23 H new ATOM 0 HD13 ILE A 4 -0.139 -8.207 -7.262 1.00 64.23 H new ATOM 73 N LYS A 5 2.005 -4.847 -5.154 1.00 14.40 N ATOM 74 CA LYS A 5 2.800 -5.354 -4.042 1.00 75.42 C ATOM 75 C LYS A 5 2.360 -4.722 -2.726 1.00 1.24 C ATOM 76 O LYS A 5 1.877 -5.411 -1.826 1.00 43.42 O ATOM 77 CB LYS A 5 4.285 -5.078 -4.282 1.00 44.54 C ATOM 78 CG LYS A 5 5.103 -6.330 -4.547 1.00 34.35 C ATOM 79 CD LYS A 5 5.178 -6.644 -6.031 1.00 74.43 C ATOM 80 CE LYS A 5 5.106 -8.142 -6.289 1.00 12.34 C ATOM 81 NZ LYS A 5 3.721 -8.583 -6.612 1.00 71.14 N ATOM 0 H LYS A 5 2.554 -4.506 -5.943 1.00 14.40 H new ATOM 0 HA LYS A 5 2.643 -6.431 -3.977 1.00 75.42 H new ATOM 0 HB2 LYS A 5 4.387 -4.401 -5.130 1.00 44.54 H new ATOM 0 HB3 LYS A 5 4.695 -4.564 -3.413 1.00 44.54 H new ATOM 0 HG2 LYS A 5 6.110 -6.198 -4.151 1.00 34.35 H new ATOM 0 HG3 LYS A 5 4.660 -7.174 -4.018 1.00 34.35 H new ATOM 0 HD2 LYS A 5 4.361 -6.145 -6.551 1.00 74.43 H new ATOM 0 HD3 LYS A 5 6.107 -6.247 -6.441 1.00 74.43 H new ATOM 0 HE2 LYS A 5 5.771 -8.401 -7.113 1.00 12.34 H new ATOM 0 HE3 LYS A 5 5.463 -8.679 -5.410 1.00 12.34 H new ATOM 0 HZ1 LYS A 5 3.671 -9.621 -6.581 1.00 71.14 H new ATOM 0 HZ2 LYS A 5 3.059 -8.184 -5.917 1.00 71.14 H new ATOM 0 HZ3 LYS A 5 3.465 -8.252 -7.564 1.00 71.14 H new ATOM 95 N ILE A 6 2.529 -3.408 -2.620 1.00 62.11 N ATOM 96 CA ILE A 6 2.147 -2.684 -1.414 1.00 43.33 C ATOM 97 C ILE A 6 0.657 -2.835 -1.131 1.00 55.32 C ATOM 98 O ILE A 6 0.232 -2.842 0.024 1.00 34.11 O ATOM 99 CB ILE A 6 2.488 -1.186 -1.526 1.00 0.12 C ATOM 100 CG1 ILE A 6 1.791 -0.571 -2.741 1.00 13.10 C ATOM 101 CG2 ILE A 6 3.994 -0.991 -1.617 1.00 41.34 C ATOM 102 CD1 ILE A 6 0.627 0.326 -2.380 1.00 61.34 C ATOM 0 H ILE A 6 2.928 -2.823 -3.355 1.00 62.11 H new ATOM 0 HA ILE A 6 2.716 -3.118 -0.592 1.00 43.33 H new ATOM 0 HB ILE A 6 2.129 -0.679 -0.630 1.00 0.12 H new ATOM 0 HG12 ILE A 6 2.518 0.004 -3.314 1.00 13.10 H new ATOM 0 HG13 ILE A 6 1.435 -1.372 -3.389 1.00 13.10 H new ATOM 0 HG21 ILE A 6 4.219 0.073 -1.696 1.00 41.34 H new ATOM 0 HG22 ILE A 6 4.468 -1.397 -0.723 1.00 41.34 H new ATOM 0 HG23 ILE A 6 4.375 -1.509 -2.497 1.00 41.34 H new ATOM 0 HD11 ILE A 6 0.181 0.727 -3.290 1.00 61.34 H new ATOM 0 HD12 ILE A 6 -0.120 -0.249 -1.833 1.00 61.34 H new ATOM 0 HD13 ILE A 6 0.980 1.147 -1.757 1.00 61.34 H new ATOM 114 N TRP A 7 -0.132 -2.957 -2.193 1.00 0.42 N ATOM 115 CA TRP A 7 -1.576 -3.110 -2.058 1.00 52.33 C ATOM 116 C TRP A 7 -1.920 -4.383 -1.293 1.00 2.54 C ATOM 117 O TRP A 7 -2.666 -4.348 -0.314 1.00 53.41 O ATOM 118 CB TRP A 7 -2.238 -3.135 -3.437 1.00 64.03 C ATOM 119 CG TRP A 7 -3.733 -3.048 -3.381 1.00 2.54 C ATOM 120 CD1 TRP A 7 -4.603 -4.061 -3.096 1.00 41.01 C ATOM 121 CD2 TRP A 7 -4.533 -1.884 -3.616 1.00 44.33 C ATOM 122 NE1 TRP A 7 -5.896 -3.597 -3.141 1.00 25.22 N ATOM 123 CE2 TRP A 7 -5.879 -2.264 -3.457 1.00 34.51 C ATOM 124 CE3 TRP A 7 -4.242 -0.557 -3.944 1.00 53.33 C ATOM 125 CZ2 TRP A 7 -6.931 -1.366 -3.616 1.00 44.41 C ATOM 126 CZ3 TRP A 7 -5.287 0.334 -4.102 1.00 42.23 C ATOM 127 CH2 TRP A 7 -6.617 -0.073 -3.937 1.00 55.24 C ATOM 0 H TRP A 7 0.204 -2.953 -3.156 1.00 0.42 H new ATOM 0 HA TRP A 7 -1.955 -2.257 -1.496 1.00 52.33 H new ATOM 0 HB2 TRP A 7 -1.855 -2.305 -4.031 1.00 64.03 H new ATOM 0 HB3 TRP A 7 -1.954 -4.053 -3.952 1.00 64.03 H new ATOM 0 HD1 TRP A 7 -4.317 -5.077 -2.869 1.00 41.01 H new ATOM 0 HE1 TRP A 7 -6.732 -4.155 -2.967 1.00 25.22 H new ATOM 0 HE3 TRP A 7 -3.219 -0.234 -4.072 1.00 53.33 H new ATOM 0 HZ2 TRP A 7 -7.957 -1.678 -3.491 1.00 44.41 H new ATOM 0 HZ3 TRP A 7 -5.074 1.362 -4.357 1.00 42.23 H new ATOM 0 HH2 TRP A 7 -7.411 0.648 -4.066 1.00 55.24 H new ATOM 138 N PHE A 8 -1.371 -5.506 -1.743 1.00 43.44 N ATOM 139 CA PHE A 8 -1.620 -6.790 -1.100 1.00 72.43 C ATOM 140 C PHE A 8 -0.802 -6.925 0.181 1.00 61.54 C ATOM 141 O PHE A 8 -1.131 -7.723 1.058 1.00 73.22 O ATOM 142 CB PHE A 8 -1.285 -7.937 -2.056 1.00 50.04 C ATOM 143 CG PHE A 8 -2.495 -8.666 -2.566 1.00 54.43 C ATOM 144 CD1 PHE A 8 -2.945 -9.815 -1.936 1.00 41.14 C ATOM 145 CD2 PHE A 8 -3.183 -8.201 -3.676 1.00 33.42 C ATOM 146 CE1 PHE A 8 -4.059 -10.488 -2.403 1.00 3.32 C ATOM 147 CE2 PHE A 8 -4.298 -8.870 -4.146 1.00 42.35 C ATOM 148 CZ PHE A 8 -4.735 -10.015 -3.510 1.00 53.20 C ATOM 0 H PHE A 8 -0.750 -5.553 -2.551 1.00 43.44 H new ATOM 0 HA PHE A 8 -2.678 -6.839 -0.841 1.00 72.43 H new ATOM 0 HB2 PHE A 8 -0.725 -7.541 -2.903 1.00 50.04 H new ATOM 0 HB3 PHE A 8 -0.632 -8.645 -1.546 1.00 50.04 H new ATOM 0 HD1 PHE A 8 -2.419 -10.189 -1.070 1.00 41.14 H new ATOM 0 HD2 PHE A 8 -2.845 -7.307 -4.179 1.00 33.42 H new ATOM 0 HE1 PHE A 8 -4.400 -11.382 -1.903 1.00 3.32 H new ATOM 0 HE2 PHE A 8 -4.827 -8.497 -5.010 1.00 42.35 H new ATOM 0 HZ PHE A 8 -5.604 -10.540 -3.878 1.00 53.20 H new ATOM 158 N GLN A 9 0.266 -6.140 0.279 1.00 71.30 N ATOM 159 CA GLN A 9 1.132 -6.173 1.451 1.00 22.14 C ATOM 160 C GLN A 9 0.335 -5.909 2.725 1.00 43.34 C ATOM 161 O GLN A 9 0.721 -6.339 3.810 1.00 4.05 O ATOM 162 CB GLN A 9 2.252 -5.141 1.313 1.00 4.30 C ATOM 163 CG GLN A 9 2.875 -4.737 2.640 1.00 52.12 C ATOM 164 CD GLN A 9 4.331 -4.336 2.504 1.00 75.14 C ATOM 165 OE1 GLN A 9 4.767 -3.890 1.442 1.00 71.20 O ATOM 166 NE2 GLN A 9 5.091 -4.493 3.581 1.00 43.24 N ATOM 0 H GLN A 9 0.552 -5.474 -0.439 1.00 71.30 H new ATOM 0 HA GLN A 9 1.571 -7.168 1.519 1.00 22.14 H new ATOM 0 HB2 GLN A 9 3.029 -5.545 0.665 1.00 4.30 H new ATOM 0 HB3 GLN A 9 1.857 -4.252 0.821 1.00 4.30 H new ATOM 0 HG2 GLN A 9 2.311 -3.906 3.063 1.00 52.12 H new ATOM 0 HG3 GLN A 9 2.795 -5.567 3.342 1.00 52.12 H new ATOM 0 HE21 GLN A 9 4.687 -4.866 4.440 1.00 43.24 H new ATOM 0 HE22 GLN A 9 6.079 -4.240 3.549 1.00 43.24 H new ATOM 175 N ASN A 10 -0.779 -5.198 2.583 1.00 44.43 N ATOM 176 CA ASN A 10 -1.630 -4.875 3.722 1.00 3.22 C ATOM 177 C ASN A 10 -2.165 -6.144 4.378 1.00 72.11 C ATOM 178 O ASN A 10 -2.709 -6.103 5.482 1.00 42.33 O ATOM 179 CB ASN A 10 -2.794 -3.986 3.280 1.00 3.42 C ATOM 180 CG ASN A 10 -2.853 -2.683 4.055 1.00 63.13 C ATOM 181 OD1 ASN A 10 -2.885 -2.681 5.285 1.00 3.24 O ATOM 182 ND2 ASN A 10 -2.868 -1.567 3.335 1.00 23.20 N ATOM 0 H ASN A 10 -1.113 -4.835 1.690 1.00 44.43 H new ATOM 0 HA ASN A 10 -1.027 -4.336 4.453 1.00 3.22 H new ATOM 0 HB2 ASN A 10 -2.698 -3.769 2.216 1.00 3.42 H new ATOM 0 HB3 ASN A 10 -3.731 -4.527 3.412 1.00 3.42 H new ATOM 0 HD21 ASN A 10 -2.907 -0.660 3.800 1.00 23.20 H new ATOM 0 HD22 ASN A 10 -2.840 -1.617 2.317 1.00 23.20 H new ATOM 189 N ARG A 11 -2.007 -7.271 3.691 1.00 41.53 N ATOM 190 CA ARG A 11 -2.475 -8.552 4.206 1.00 42.33 C ATOM 191 C ARG A 11 -1.335 -9.320 4.868 1.00 31.40 C ATOM 192 O ARG A 11 -1.565 -10.183 5.715 1.00 33.34 O ATOM 193 CB ARG A 11 -3.080 -9.389 3.077 1.00 15.43 C ATOM 194 CG ARG A 11 -4.077 -8.625 2.220 1.00 20.23 C ATOM 195 CD ARG A 11 -5.311 -8.232 3.018 1.00 43.55 C ATOM 196 NE ARG A 11 -6.536 -8.370 2.234 1.00 4.04 N ATOM 197 CZ ARG A 11 -7.738 -8.026 2.683 1.00 45.40 C ATOM 198 NH1 ARG A 11 -7.875 -7.525 3.903 1.00 50.32 N ATOM 199 NH2 ARG A 11 -8.805 -8.182 1.911 1.00 51.35 N ATOM 0 H ARG A 11 -1.558 -7.323 2.776 1.00 41.53 H new ATOM 0 HA ARG A 11 -3.242 -8.356 4.955 1.00 42.33 H new ATOM 0 HB2 ARG A 11 -2.277 -9.761 2.441 1.00 15.43 H new ATOM 0 HB3 ARG A 11 -3.575 -10.260 3.507 1.00 15.43 H new ATOM 0 HG2 ARG A 11 -3.602 -7.730 1.818 1.00 20.23 H new ATOM 0 HG3 ARG A 11 -4.373 -9.239 1.369 1.00 20.23 H new ATOM 0 HD2 ARG A 11 -5.379 -8.855 3.910 1.00 43.55 H new ATOM 0 HD3 ARG A 11 -5.211 -7.201 3.356 1.00 43.55 H new ATOM 0 HE ARG A 11 -6.464 -8.751 1.291 1.00 4.04 H new ATOM 0 HH11 ARG A 11 -7.056 -7.403 4.499 1.00 50.32 H new ATOM 0 HH12 ARG A 11 -8.799 -7.262 4.245 1.00 50.32 H new ATOM 0 HH21 ARG A 11 -8.703 -8.566 0.972 1.00 51.35 H new ATOM 0 HH22 ARG A 11 -9.728 -7.918 2.257 1.00 51.35 H new ATOM 213 N ARG A 12 -0.106 -9.001 4.475 1.00 32.22 N ATOM 214 CA ARG A 12 1.069 -9.663 5.029 1.00 11.33 C ATOM 215 C ARG A 12 1.117 -9.505 6.546 1.00 10.02 C ATOM 216 O ARG A 12 0.835 -10.446 7.287 1.00 24.41 O ATOM 217 CB ARG A 12 2.344 -9.091 4.406 1.00 74.22 C ATOM 218 CG ARG A 12 3.017 -10.035 3.423 1.00 23.34 C ATOM 219 CD ARG A 12 3.605 -9.282 2.240 1.00 11.13 C ATOM 220 NE ARG A 12 2.912 -9.596 0.993 1.00 5.53 N ATOM 221 CZ ARG A 12 3.323 -9.181 -0.200 1.00 4.42 C ATOM 222 NH1 ARG A 12 4.418 -8.440 -0.307 1.00 53.31 N ATOM 223 NH2 ARG A 12 2.640 -9.507 -1.289 1.00 35.30 N ATOM 0 H ARG A 12 0.102 -8.288 3.775 1.00 32.22 H new ATOM 0 HA ARG A 12 1.002 -10.725 4.793 1.00 11.33 H new ATOM 0 HB2 ARG A 12 2.102 -8.159 3.895 1.00 74.22 H new ATOM 0 HB3 ARG A 12 3.048 -8.845 5.201 1.00 74.22 H new ATOM 0 HG2 ARG A 12 3.806 -10.589 3.931 1.00 23.34 H new ATOM 0 HG3 ARG A 12 2.293 -10.767 3.066 1.00 23.34 H new ATOM 0 HD2 ARG A 12 3.547 -8.210 2.427 1.00 11.13 H new ATOM 0 HD3 ARG A 12 4.661 -9.531 2.140 1.00 11.13 H new ATOM 0 HE ARG A 12 2.067 -10.165 1.041 1.00 5.53 H new ATOM 0 HH11 ARG A 12 4.947 -8.188 0.528 1.00 53.31 H new ATOM 0 HH12 ARG A 12 4.731 -8.123 -1.224 1.00 53.31 H new ATOM 0 HH21 ARG A 12 1.798 -10.077 -1.211 1.00 35.30 H new ATOM 0 HH22 ARG A 12 2.957 -9.188 -2.204 1.00 35.30 H new ATOM 237 N MET A 13 1.476 -8.309 7.000 1.00 1.25 N ATOM 238 CA MET A 13 1.560 -8.028 8.429 1.00 4.10 C ATOM 239 C MET A 13 0.227 -8.305 9.117 1.00 43.50 C ATOM 240 O MET A 13 0.185 -8.632 10.303 1.00 1.22 O ATOM 241 CB MET A 13 1.975 -6.574 8.661 1.00 3.21 C ATOM 242 CG MET A 13 1.237 -5.583 7.776 1.00 11.53 C ATOM 243 SD MET A 13 2.341 -4.680 6.672 1.00 31.44 S ATOM 244 CE MET A 13 3.281 -3.713 7.850 1.00 1.25 C ATOM 0 H MET A 13 1.713 -7.519 6.400 1.00 1.25 H new ATOM 0 HA MET A 13 2.314 -8.686 8.860 1.00 4.10 H new ATOM 0 HB2 MET A 13 1.799 -6.317 9.706 1.00 3.21 H new ATOM 0 HB3 MET A 13 3.046 -6.478 8.485 1.00 3.21 H new ATOM 0 HG2 MET A 13 0.493 -6.115 7.184 1.00 11.53 H new ATOM 0 HG3 MET A 13 0.697 -4.874 8.403 1.00 11.53 H new ATOM 0 HE1 MET A 13 3.812 -2.918 7.327 1.00 1.25 H new ATOM 0 HE2 MET A 13 2.604 -3.276 8.584 1.00 1.25 H new ATOM 0 HE3 MET A 13 4.000 -4.356 8.357 1.00 1.25 H new ATOM 254 N LYS A 14 -0.860 -8.171 8.365 1.00 12.34 N ATOM 255 CA LYS A 14 -2.195 -8.407 8.902 1.00 53.12 C ATOM 256 C LYS A 14 -2.458 -9.900 9.069 1.00 73.14 C ATOM 257 O LYS A 14 -3.564 -10.309 9.422 1.00 32.14 O ATOM 258 CB LYS A 14 -3.253 -7.792 7.983 1.00 42.54 C ATOM 259 CG LYS A 14 -3.561 -6.338 8.297 1.00 3.13 C ATOM 260 CD LYS A 14 -4.972 -5.963 7.878 1.00 74.40 C ATOM 261 CE LYS A 14 -5.214 -4.467 8.009 1.00 73.54 C ATOM 262 NZ LYS A 14 -6.664 -4.149 8.134 1.00 44.13 N ATOM 0 H LYS A 14 -0.843 -7.900 7.382 1.00 12.34 H new ATOM 0 HA LYS A 14 -2.254 -7.933 9.882 1.00 53.12 H new ATOM 0 HB2 LYS A 14 -2.913 -7.868 6.950 1.00 42.54 H new ATOM 0 HB3 LYS A 14 -4.171 -8.374 8.060 1.00 42.54 H new ATOM 0 HG2 LYS A 14 -3.439 -6.162 9.366 1.00 3.13 H new ATOM 0 HG3 LYS A 14 -2.845 -5.695 7.785 1.00 3.13 H new ATOM 0 HD2 LYS A 14 -5.140 -6.271 6.846 1.00 74.40 H new ATOM 0 HD3 LYS A 14 -5.691 -6.504 8.493 1.00 74.40 H new ATOM 0 HE2 LYS A 14 -4.682 -4.088 8.882 1.00 73.54 H new ATOM 0 HE3 LYS A 14 -4.803 -3.955 7.139 1.00 73.54 H new ATOM 0 HZ1 LYS A 14 -6.787 -3.120 8.221 1.00 44.13 H new ATOM 0 HZ2 LYS A 14 -7.168 -4.488 7.290 1.00 44.13 H new ATOM 0 HZ3 LYS A 14 -7.050 -4.617 8.979 1.00 44.13 H new ATOM 276 N TRP A 15 -1.436 -10.708 8.813 1.00 22.12 N ATOM 277 CA TRP A 15 -1.557 -12.156 8.937 1.00 71.42 C ATOM 278 C TRP A 15 -2.123 -12.541 10.299 1.00 1.03 C ATOM 279 O TRP A 15 -2.813 -13.552 10.434 1.00 50.34 O ATOM 280 CB TRP A 15 -0.196 -12.822 8.730 1.00 63.23 C ATOM 281 CG TRP A 15 -0.026 -13.414 7.363 1.00 5.21 C ATOM 282 CD1 TRP A 15 1.032 -13.235 6.518 1.00 4.54 C ATOM 283 CD2 TRP A 15 -0.942 -14.278 6.683 1.00 32.44 C ATOM 284 NE1 TRP A 15 0.829 -13.936 5.354 1.00 14.43 N ATOM 285 CE2 TRP A 15 -0.375 -14.585 5.431 1.00 50.00 C ATOM 286 CE3 TRP A 15 -2.186 -14.825 7.011 1.00 23.04 C ATOM 287 CZ2 TRP A 15 -1.011 -15.412 4.509 1.00 64.12 C ATOM 288 CZ3 TRP A 15 -2.815 -15.646 6.095 1.00 53.51 C ATOM 289 CH2 TRP A 15 -2.227 -15.933 4.856 1.00 32.52 C ATOM 0 H TRP A 15 -0.514 -10.385 8.518 1.00 22.12 H new ATOM 0 HA TRP A 15 -2.245 -12.505 8.167 1.00 71.42 H new ATOM 0 HB2 TRP A 15 0.590 -12.086 8.900 1.00 63.23 H new ATOM 0 HB3 TRP A 15 -0.066 -13.606 9.476 1.00 63.23 H new ATOM 0 HD1 TRP A 15 1.901 -12.631 6.733 1.00 4.54 H new ATOM 0 HE1 TRP A 15 1.470 -13.968 4.561 1.00 14.43 H new ATOM 0 HE3 TRP A 15 -2.647 -14.610 7.964 1.00 23.04 H new ATOM 0 HZ2 TRP A 15 -0.560 -15.634 3.553 1.00 64.12 H new ATOM 0 HZ3 TRP A 15 -3.776 -16.074 6.338 1.00 53.51 H new ATOM 0 HH2 TRP A 15 -2.744 -16.578 4.161 1.00 32.52 H new ATOM 300 N LYS A 16 -1.827 -11.729 11.309 1.00 60.04 N ATOM 301 CA LYS A 16 -2.307 -11.983 12.662 1.00 74.04 C ATOM 302 C LYS A 16 -3.818 -12.192 12.672 1.00 14.53 C ATOM 303 O LYS A 16 -4.347 -12.933 13.501 1.00 75.25 O ATOM 304 CB LYS A 16 -1.936 -10.819 13.584 1.00 61.44 C ATOM 305 CG LYS A 16 -2.457 -9.475 13.106 1.00 2.12 C ATOM 306 CD LYS A 16 -1.324 -8.491 12.866 1.00 22.32 C ATOM 307 CE LYS A 16 -1.089 -7.605 14.080 1.00 43.02 C ATOM 308 NZ LYS A 16 -1.365 -6.172 13.782 1.00 34.33 N ATOM 0 H LYS A 16 -1.256 -10.889 11.215 1.00 60.04 H new ATOM 0 HA LYS A 16 -1.829 -12.893 13.026 1.00 74.04 H new ATOM 0 HB2 LYS A 16 -2.328 -11.017 14.582 1.00 61.44 H new ATOM 0 HB3 LYS A 16 -0.851 -10.768 13.672 1.00 61.44 H new ATOM 0 HG2 LYS A 16 -3.024 -9.610 12.185 1.00 2.12 H new ATOM 0 HG3 LYS A 16 -3.145 -9.066 13.846 1.00 2.12 H new ATOM 0 HD2 LYS A 16 -0.410 -9.037 12.630 1.00 22.32 H new ATOM 0 HD3 LYS A 16 -1.557 -7.870 12.001 1.00 22.32 H new ATOM 0 HE2 LYS A 16 -1.727 -7.935 14.900 1.00 43.02 H new ATOM 0 HE3 LYS A 16 -0.058 -7.714 14.415 1.00 43.02 H new ATOM 0 HZ1 LYS A 16 -1.193 -5.601 14.634 1.00 34.33 H new ATOM 0 HZ2 LYS A 16 -0.738 -5.850 13.017 1.00 34.33 H new ATOM 0 HZ3 LYS A 16 -2.356 -6.064 13.486 1.00 34.33 H new ATOM 322 N LYS A 17 -4.508 -11.534 11.747 1.00 54.13 N ATOM 323 CA LYS A 17 -5.958 -11.649 11.647 1.00 15.30 C ATOM 324 C LYS A 17 -6.354 -12.936 10.930 1.00 13.33 C ATOM 325 O LYS A 17 -7.168 -13.712 11.432 1.00 53.34 O ATOM 326 CB LYS A 17 -6.537 -10.441 10.906 1.00 64.12 C ATOM 327 CG LYS A 17 -6.801 -9.245 11.804 1.00 32.54 C ATOM 328 CD LYS A 17 -8.284 -9.081 12.092 1.00 72.13 C ATOM 329 CE LYS A 17 -8.598 -7.691 12.624 1.00 72.31 C ATOM 330 NZ LYS A 17 -9.465 -6.922 11.689 1.00 43.14 N ATOM 0 H LYS A 17 -4.086 -10.915 11.055 1.00 54.13 H new ATOM 0 HA LYS A 17 -6.365 -11.677 12.658 1.00 15.30 H new ATOM 0 HB2 LYS A 17 -5.847 -10.146 10.115 1.00 64.12 H new ATOM 0 HB3 LYS A 17 -7.469 -10.734 10.423 1.00 64.12 H new ATOM 0 HG2 LYS A 17 -6.258 -9.366 12.742 1.00 32.54 H new ATOM 0 HG3 LYS A 17 -6.419 -8.341 11.329 1.00 32.54 H new ATOM 0 HD2 LYS A 17 -8.855 -9.261 11.181 1.00 72.13 H new ATOM 0 HD3 LYS A 17 -8.600 -9.830 12.819 1.00 72.13 H new ATOM 0 HE2 LYS A 17 -9.093 -7.776 13.592 1.00 72.31 H new ATOM 0 HE3 LYS A 17 -7.668 -7.146 12.788 1.00 72.31 H new ATOM 0 HZ1 LYS A 17 -9.656 -5.981 12.088 1.00 43.14 H new ATOM 0 HZ2 LYS A 17 -8.983 -6.819 10.773 1.00 43.14 H new ATOM 0 HZ3 LYS A 17 -10.363 -7.429 11.552 1.00 43.14 H new TER 344 LYS A 17