USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 336 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 MET CE :methyl -117:sc= -10.1! (180deg=-15.1!) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0.62 (180deg=0.445) USER MOD Single : A 3 LYS NZ :NH3+ 158:sc= -0.0661 (180deg=-0.685) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.52) USER MOD Single : B 12 LYS NZ :NH3+ -165:sc= -0.0461 (180deg=-0.298) USER MOD Single : B 16 THR OG1 : rot 82:sc= -6.28 USER MOD Single : B 18 HIS : no HE2:sc= -3.47! C(o=-3.5!,f=-7!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ 170:sc= -0.577 (180deg=-0.662) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.426 -5.147 8.807 1.00 0.00 N ATOM 2 CA MET A 1 13.516 -3.977 8.896 1.00 0.00 C ATOM 3 C MET A 1 12.651 -4.037 10.154 1.00 0.00 C ATOM 4 O MET A 1 13.082 -4.550 11.188 1.00 0.00 O ATOM 5 CB MET A 1 12.648 -3.928 7.643 1.00 0.00 C ATOM 6 CG MET A 1 12.682 -5.195 6.805 1.00 0.00 C ATOM 7 SD MET A 1 11.921 -6.605 7.636 1.00 0.00 S ATOM 8 CE MET A 1 10.472 -5.837 8.361 1.00 0.00 C ATOM 0 H1 MET A 1 15.080 -5.018 8.009 1.00 0.00 H new ATOM 0 H2 MET A 1 14.969 -5.232 9.690 1.00 0.00 H new ATOM 0 H3 MET A 1 13.867 -6.011 8.660 1.00 0.00 H new ATOM 0 HA MET A 1 14.113 -3.068 8.963 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.617 -3.729 7.937 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.970 -3.090 7.025 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.168 -5.015 5.861 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.717 -5.437 6.563 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.530 -5.903 9.447 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.428 -4.789 8.063 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.576 -6.351 8.014 1.00 0.00 H new ATOM 20 N TRP A 2 11.440 -3.491 10.069 1.00 0.00 N ATOM 21 CA TRP A 2 10.526 -3.460 11.210 1.00 0.00 C ATOM 22 C TRP A 2 9.212 -4.184 10.909 1.00 0.00 C ATOM 23 O TRP A 2 8.958 -5.271 11.427 1.00 0.00 O ATOM 24 CB TRP A 2 10.238 -2.004 11.599 1.00 0.00 C ATOM 25 CG TRP A 2 11.074 -1.034 10.842 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.203 -0.382 11.244 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.824 -0.628 9.514 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.668 0.413 10.218 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.828 0.272 9.142 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.831 -0.956 8.607 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.859 0.850 7.879 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.855 -0.391 7.364 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.865 0.505 7.003 1.00 0.00 C ATOM 0 H TRP A 2 11.068 -3.063 9.221 1.00 0.00 H new ATOM 0 HA TRP A 2 11.008 -3.980 12.038 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.185 -1.786 11.422 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.415 -1.875 12.667 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.662 -0.474 12.217 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.497 1.006 10.253 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.048 -1.649 8.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.637 1.545 7.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.083 -0.640 6.651 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.861 0.934 6.012 1.00 0.00 H new ATOM 44 N LYS A 3 8.369 -3.554 10.092 1.00 0.00 N ATOM 45 CA LYS A 3 7.063 -4.113 9.748 1.00 0.00 C ATOM 46 C LYS A 3 6.887 -4.326 8.248 1.00 0.00 C ATOM 47 O LYS A 3 6.110 -5.180 7.831 1.00 0.00 O ATOM 48 CB LYS A 3 5.959 -3.195 10.271 1.00 0.00 C ATOM 49 CG LYS A 3 6.009 -1.784 9.705 1.00 0.00 C ATOM 50 CD LYS A 3 7.110 -0.962 10.333 1.00 0.00 C ATOM 51 CE LYS A 3 7.081 0.472 9.840 1.00 0.00 C ATOM 52 NZ LYS A 3 7.746 1.404 10.792 1.00 0.00 N ATOM 0 H LYS A 3 8.568 -2.654 9.655 1.00 0.00 H new ATOM 0 HA LYS A 3 6.998 -5.093 10.220 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.991 -3.636 10.034 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.028 -3.142 11.358 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.161 -1.831 8.627 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.050 -1.293 9.870 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.004 -0.977 11.418 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.077 -1.409 10.101 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.575 0.532 8.870 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.047 0.783 9.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.038 2.265 10.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.082 1.656 11.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.583 0.943 11.202 1.00 0.00 H new ATOM 66 N VAL A 4 7.599 -3.536 7.454 1.00 0.00 N ATOM 67 CA VAL A 4 7.526 -3.612 5.994 1.00 0.00 C ATOM 68 C VAL A 4 7.413 -5.041 5.499 1.00 0.00 C ATOM 69 O VAL A 4 6.635 -5.318 4.591 1.00 0.00 O ATOM 70 CB VAL A 4 8.759 -2.961 5.360 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.986 -3.317 6.151 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.943 -3.386 3.919 1.00 0.00 C ATOM 0 H VAL A 4 8.243 -2.825 7.800 1.00 0.00 H new ATOM 0 HA VAL A 4 6.625 -3.075 5.697 1.00 0.00 H new ATOM 0 HB VAL A 4 8.607 -1.882 5.373 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.860 -2.851 5.696 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.876 -2.959 7.175 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.113 -4.400 6.157 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.828 -2.902 3.507 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.066 -4.468 3.872 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.067 -3.095 3.339 1.00 0.00 H new ATOM 82 N GLY A 5 8.189 -5.939 6.100 1.00 0.00 N ATOM 83 CA GLY A 5 8.156 -7.333 5.705 1.00 0.00 C ATOM 84 C GLY A 5 6.784 -7.736 5.254 1.00 0.00 C ATOM 85 O GLY A 5 6.620 -8.379 4.218 1.00 0.00 O ATOM 0 H GLY A 5 8.841 -5.724 6.855 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.871 -7.503 4.900 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.465 -7.959 6.543 1.00 0.00 H new ATOM 89 N PHE A 6 5.791 -7.323 6.024 1.00 0.00 N ATOM 90 CA PHE A 6 4.428 -7.599 5.700 1.00 0.00 C ATOM 91 C PHE A 6 3.656 -6.304 5.534 1.00 0.00 C ATOM 92 O PHE A 6 2.500 -6.320 5.142 1.00 0.00 O ATOM 93 CB PHE A 6 3.785 -8.431 6.778 1.00 0.00 C ATOM 94 CG PHE A 6 4.757 -9.151 7.669 1.00 0.00 C ATOM 95 CD1 PHE A 6 5.276 -10.382 7.302 1.00 0.00 C ATOM 96 CD2 PHE A 6 5.151 -8.593 8.875 1.00 0.00 C ATOM 97 CE1 PHE A 6 6.169 -11.044 8.122 1.00 0.00 C ATOM 98 CE2 PHE A 6 6.045 -9.251 9.698 1.00 0.00 C ATOM 99 CZ PHE A 6 6.554 -10.478 9.322 1.00 0.00 C ATOM 0 H PHE A 6 5.921 -6.790 6.884 1.00 0.00 H new ATOM 0 HA PHE A 6 4.407 -8.155 4.763 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.157 -7.786 7.392 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.128 -9.164 6.311 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.979 -10.829 6.365 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.755 -7.634 9.175 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.566 -12.004 7.825 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.345 -8.806 10.635 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.252 -10.994 9.965 1.00 0.00 H new ATOM 109 N PHE A 7 4.297 -5.183 5.852 1.00 0.00 N ATOM 110 CA PHE A 7 3.641 -3.888 5.749 1.00 0.00 C ATOM 111 C PHE A 7 3.625 -3.366 4.324 1.00 0.00 C ATOM 112 O PHE A 7 2.619 -2.828 3.860 1.00 0.00 O ATOM 113 CB PHE A 7 4.328 -2.885 6.658 1.00 0.00 C ATOM 114 CG PHE A 7 3.527 -2.534 7.871 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.999 -3.522 8.683 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.305 -1.210 8.196 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.260 -3.193 9.802 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.570 -0.872 9.314 1.00 0.00 C ATOM 119 CZ PHE A 7 2.045 -1.865 10.118 1.00 0.00 C ATOM 0 H PHE A 7 5.262 -5.147 6.180 1.00 0.00 H new ATOM 0 HA PHE A 7 2.605 -4.021 6.061 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.290 -3.290 6.972 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.534 -1.976 6.093 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.167 -4.561 8.439 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.711 -0.431 7.568 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.851 -3.972 10.429 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.406 0.167 9.560 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.467 -1.604 10.992 1.00 0.00 H new ATOM 129 N LYS A 8 4.741 -3.528 3.638 1.00 0.00 N ATOM 130 CA LYS A 8 4.868 -3.080 2.264 1.00 0.00 C ATOM 131 C LYS A 8 3.759 -3.682 1.408 1.00 0.00 C ATOM 132 O LYS A 8 3.487 -3.222 0.299 1.00 0.00 O ATOM 133 CB LYS A 8 6.209 -3.538 1.717 1.00 0.00 C ATOM 134 CG LYS A 8 6.253 -5.038 1.530 1.00 0.00 C ATOM 135 CD LYS A 8 7.598 -5.621 1.911 1.00 0.00 C ATOM 136 CE LYS A 8 7.705 -7.064 1.456 1.00 0.00 C ATOM 137 NZ LYS A 8 8.916 -7.301 0.622 1.00 0.00 N ATOM 0 H LYS A 8 5.579 -3.971 4.014 1.00 0.00 H new ATOM 0 HA LYS A 8 4.794 -1.993 2.236 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.400 -3.046 0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.003 -3.233 2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.473 -5.501 2.135 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.035 -5.280 0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.396 -5.032 1.460 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.732 -5.564 2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.733 -7.717 2.328 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.815 -7.331 0.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.949 -8.300 0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.879 -6.697 -0.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.768 -7.072 1.173 1.00 0.00 H new ATOM 151 N ARG A 9 3.154 -4.745 1.924 1.00 0.00 N ATOM 152 CA ARG A 9 2.106 -5.454 1.214 1.00 0.00 C ATOM 153 C ARG A 9 0.761 -5.353 1.933 1.00 0.00 C ATOM 154 O ARG A 9 -0.278 -5.163 1.300 1.00 0.00 O ATOM 155 CB ARG A 9 2.501 -6.919 1.057 1.00 0.00 C ATOM 156 CG ARG A 9 3.082 -7.531 2.323 1.00 0.00 C ATOM 157 CD ARG A 9 4.506 -8.014 2.104 1.00 0.00 C ATOM 158 NE ARG A 9 4.555 -9.214 1.272 1.00 0.00 N ATOM 159 CZ ARG A 9 4.818 -10.429 1.744 1.00 0.00 C ATOM 160 NH1 ARG A 9 5.048 -10.606 3.038 1.00 0.00 N ATOM 161 NH2 ARG A 9 4.847 -11.469 0.920 1.00 0.00 N ATOM 0 H ARG A 9 3.377 -5.135 2.840 1.00 0.00 H new ATOM 0 HA ARG A 9 1.990 -4.990 0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.625 -7.493 0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.232 -7.006 0.253 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.066 -6.794 3.126 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.459 -8.366 2.644 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.089 -7.222 1.633 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.971 -8.222 3.068 1.00 0.00 H new ATOM 0 HE ARG A 9 4.377 -9.114 0.273 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.023 -9.809 3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.249 -11.539 3.397 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.668 -11.336 -0.075 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.049 -12.401 1.282 1.00 0.00 H new ATOM 175 N ASN A 10 0.786 -5.492 3.255 1.00 0.00 N ATOM 176 CA ASN A 10 -0.432 -5.429 4.055 1.00 0.00 C ATOM 177 C ASN A 10 -0.839 -3.990 4.350 1.00 0.00 C ATOM 178 O ASN A 10 -1.744 -3.449 3.715 1.00 0.00 O ATOM 179 CB ASN A 10 -0.260 -6.200 5.351 1.00 0.00 C ATOM 180 CG ASN A 10 -1.443 -7.103 5.648 1.00 0.00 C ATOM 181 OD1 ASN A 10 -1.973 -7.762 4.754 1.00 0.00 O ATOM 182 ND2 ASN A 10 -1.861 -7.138 6.908 1.00 0.00 N ATOM 0 H ASN A 10 1.637 -5.649 3.795 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.229 -5.889 3.471 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.648 -6.801 5.295 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.127 -5.497 6.174 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.652 -7.728 7.167 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.391 -6.575 7.617 1.00 0.00 H new ATOM 189 N ARG A 11 -0.166 -3.378 5.320 1.00 0.00 N ATOM 190 CA ARG A 11 -0.459 -2.002 5.702 1.00 0.00 C ATOM 191 C ARG A 11 0.053 -1.021 4.653 1.00 0.00 C ATOM 192 O ARG A 11 0.910 -0.180 4.994 1.00 0.00 O ATOM 193 CB ARG A 11 0.153 -1.690 7.064 1.00 0.00 C ATOM 194 CG ARG A 11 -0.840 -1.769 8.215 1.00 0.00 C ATOM 195 CD ARG A 11 -1.472 -3.148 8.320 1.00 0.00 C ATOM 196 NE ARG A 11 -0.501 -4.170 8.702 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.719 -5.075 9.653 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.865 -5.080 10.319 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.212 -5.976 9.936 1.00 0.00 N ATOM 200 OXT ARG A 11 -0.414 -1.101 3.499 1.00 0.00 O ATOM 0 H ARG A 11 0.585 -3.814 5.855 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.541 -1.891 5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.970 -2.386 7.253 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.586 -0.690 7.037 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.333 -1.529 9.150 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.620 -1.021 8.074 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.278 -3.122 9.054 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.921 -3.414 7.363 1.00 0.00 H new ATOM 0 HE ARG A 11 0.394 -4.191 8.213 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.583 -4.389 10.103 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.029 -5.775 11.047 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.095 -5.975 9.425 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.045 -6.670 10.665 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 9.787 0.835 0.653 1.00 0.00 N ATOM 216 CA LYS B 12 8.754 0.506 1.670 1.00 0.00 C ATOM 217 C LYS B 12 8.185 1.767 2.309 1.00 0.00 C ATOM 218 O LYS B 12 7.054 1.770 2.793 1.00 0.00 O ATOM 219 CB LYS B 12 9.387 -0.396 2.735 1.00 0.00 C ATOM 220 CG LYS B 12 10.032 0.359 3.884 1.00 0.00 C ATOM 221 CD LYS B 12 11.270 1.124 3.433 1.00 0.00 C ATOM 222 CE LYS B 12 12.361 0.186 2.948 1.00 0.00 C ATOM 223 NZ LYS B 12 12.787 -0.767 4.011 1.00 0.00 N ATOM 0 HA LYS B 12 7.927 -0.012 1.186 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.621 -1.060 3.135 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.139 -1.027 2.261 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.311 1.055 4.312 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.305 -0.343 4.672 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.001 1.814 2.633 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.648 1.726 4.260 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.002 -0.372 2.083 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.221 0.769 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.687 -1.211 3.739 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.911 -0.254 4.907 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.061 -1.502 4.130 1.00 0.00 H new ATOM 239 N LEU B 13 8.969 2.844 2.306 1.00 0.00 N ATOM 240 CA LEU B 13 8.521 4.102 2.888 1.00 0.00 C ATOM 241 C LEU B 13 7.553 4.816 1.951 1.00 0.00 C ATOM 242 O LEU B 13 7.479 6.045 1.925 1.00 0.00 O ATOM 243 CB LEU B 13 9.709 5.004 3.223 1.00 0.00 C ATOM 244 CG LEU B 13 9.656 5.634 4.617 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.648 4.956 5.550 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.927 7.130 4.539 1.00 0.00 C ATOM 0 H LEU B 13 9.909 2.869 1.910 1.00 0.00 H new ATOM 0 HA LEU B 13 7.996 3.875 3.816 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.626 4.422 3.136 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.765 5.800 2.481 1.00 0.00 H new ATOM 0 HG LEU B 13 8.654 5.489 5.021 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.595 5.418 6.536 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.405 3.897 5.632 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.656 5.067 5.151 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.885 7.560 5.540 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.916 7.299 4.113 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.174 7.604 3.909 1.00 0.00 H new ATOM 258 N LEU B 14 6.804 4.021 1.199 1.00 0.00 N ATOM 259 CA LEU B 14 5.814 4.530 0.265 1.00 0.00 C ATOM 260 C LEU B 14 4.497 3.792 0.489 1.00 0.00 C ATOM 261 O LEU B 14 3.414 4.349 0.309 1.00 0.00 O ATOM 262 CB LEU B 14 6.305 4.361 -1.179 1.00 0.00 C ATOM 263 CG LEU B 14 5.250 3.910 -2.194 1.00 0.00 C ATOM 264 CD1 LEU B 14 4.300 5.053 -2.527 1.00 0.00 C ATOM 265 CD2 LEU B 14 5.919 3.385 -3.454 1.00 0.00 C ATOM 0 H LEU B 14 6.867 3.003 1.221 1.00 0.00 H new ATOM 0 HA LEU B 14 5.658 5.595 0.436 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.722 5.311 -1.514 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.119 3.636 -1.183 1.00 0.00 H new ATOM 0 HG LEU B 14 4.667 3.103 -1.750 1.00 0.00 H new ATOM 0 HD11 LEU B 14 3.559 4.711 -3.249 1.00 0.00 H new ATOM 0 HD12 LEU B 14 3.796 5.384 -1.619 1.00 0.00 H new ATOM 0 HD13 LEU B 14 4.864 5.883 -2.951 1.00 0.00 H new ATOM 0 HD21 LEU B 14 5.157 3.068 -4.166 1.00 0.00 H new ATOM 0 HD22 LEU B 14 6.526 4.173 -3.899 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.555 2.536 -3.202 1.00 0.00 H new ATOM 277 N ILE B 15 4.611 2.531 0.896 1.00 0.00 N ATOM 278 CA ILE B 15 3.448 1.700 1.166 1.00 0.00 C ATOM 279 C ILE B 15 3.458 1.187 2.606 1.00 0.00 C ATOM 280 O ILE B 15 2.522 1.422 3.363 1.00 0.00 O ATOM 281 CB ILE B 15 3.374 0.506 0.189 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.422 -0.576 0.709 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.759 -0.080 -0.048 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.064 -0.053 1.115 1.00 0.00 C ATOM 0 H ILE B 15 5.504 2.062 1.046 1.00 0.00 H new ATOM 0 HA ILE B 15 2.567 2.325 1.022 1.00 0.00 H new ATOM 0 HB ILE B 15 2.983 0.875 -0.759 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.292 -1.334 -0.064 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.881 -1.069 1.566 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.685 -0.920 -0.739 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.409 0.684 -0.474 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.175 -0.424 0.899 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.448 -0.878 1.472 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.181 0.683 1.910 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.582 0.414 0.256 1.00 0.00 H new ATOM 296 N THR B 16 4.521 0.477 2.966 1.00 0.00 N ATOM 297 CA THR B 16 4.666 -0.087 4.307 1.00 0.00 C ATOM 298 C THR B 16 4.182 0.874 5.388 1.00 0.00 C ATOM 299 O THR B 16 3.136 0.683 6.005 1.00 0.00 O ATOM 300 CB THR B 16 6.144 -0.413 4.569 1.00 0.00 C ATOM 301 OG1 THR B 16 6.507 -1.638 3.975 1.00 0.00 O ATOM 302 CG2 THR B 16 6.504 -0.495 6.040 1.00 0.00 C ATOM 0 H THR B 16 5.303 0.276 2.343 1.00 0.00 H new ATOM 0 HA THR B 16 4.054 -0.988 4.350 1.00 0.00 H new ATOM 0 HB THR B 16 6.691 0.420 4.127 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.703 -1.496 3.025 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.564 -0.729 6.143 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.295 0.461 6.520 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.912 -1.277 6.516 1.00 0.00 H new ATOM 310 N ILE B 17 5.004 1.874 5.627 1.00 0.00 N ATOM 311 CA ILE B 17 4.775 2.872 6.656 1.00 0.00 C ATOM 312 C ILE B 17 4.049 4.105 6.132 1.00 0.00 C ATOM 313 O ILE B 17 3.190 4.673 6.806 1.00 0.00 O ATOM 314 CB ILE B 17 6.143 3.307 7.192 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.014 4.485 8.157 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.040 3.655 6.011 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.500 4.081 9.519 1.00 0.00 C ATOM 0 H ILE B 17 5.867 2.021 5.103 1.00 0.00 H new ATOM 0 HA ILE B 17 4.146 2.427 7.427 1.00 0.00 H new ATOM 0 HB ILE B 17 6.588 2.488 7.757 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.987 4.963 8.270 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.342 5.227 7.727 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.018 3.967 6.377 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.154 2.780 5.370 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.590 4.467 5.440 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.431 4.962 10.158 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.514 3.629 9.416 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.184 3.361 9.967 1.00 0.00 H new ATOM 329 N HIS B 18 4.439 4.531 4.944 1.00 0.00 N ATOM 330 CA HIS B 18 3.882 5.717 4.322 1.00 0.00 C ATOM 331 C HIS B 18 2.370 5.604 4.102 1.00 0.00 C ATOM 332 O HIS B 18 1.697 6.601 3.843 1.00 0.00 O ATOM 333 CB HIS B 18 4.613 5.959 3.000 1.00 0.00 C ATOM 334 CG HIS B 18 3.929 6.918 2.087 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.734 6.624 1.492 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.275 8.155 1.660 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.359 7.635 0.729 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.279 8.580 0.815 1.00 0.00 N ATOM 0 H HIS B 18 5.151 4.063 4.383 1.00 0.00 H new ATOM 0 HA HIS B 18 4.027 6.565 4.991 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.614 6.332 3.215 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.732 5.006 2.484 1.00 0.00 H new ATOM 0 HD1 HIS B 18 2.212 5.757 1.618 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.165 8.703 1.932 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.457 7.681 0.137 1.00 0.00 H new ATOM 347 N ASP B 19 1.833 4.399 4.199 1.00 0.00 N ATOM 348 CA ASP B 19 0.402 4.204 3.997 1.00 0.00 C ATOM 349 C ASP B 19 -0.406 4.788 5.151 1.00 0.00 C ATOM 350 O ASP B 19 -1.371 5.520 4.928 1.00 0.00 O ATOM 351 CB ASP B 19 0.090 2.728 3.810 1.00 0.00 C ATOM 352 CG ASP B 19 -1.398 2.450 3.712 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.128 3.307 3.171 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.833 1.374 4.174 1.00 0.00 O ATOM 0 H ASP B 19 2.356 3.550 4.413 1.00 0.00 H new ATOM 0 HA ASP B 19 0.113 4.737 3.091 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.582 2.369 2.906 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.506 2.165 4.645 1.00 0.00 H new ATOM 359 N ARG B 20 0.001 4.494 6.383 1.00 0.00 N ATOM 360 CA ARG B 20 -0.691 5.033 7.551 1.00 0.00 C ATOM 361 C ARG B 20 -0.540 6.547 7.570 1.00 0.00 C ATOM 362 O ARG B 20 -1.170 7.247 8.361 1.00 0.00 O ATOM 363 CB ARG B 20 -0.134 4.441 8.849 1.00 0.00 C ATOM 364 CG ARG B 20 0.533 3.086 8.678 1.00 0.00 C ATOM 365 CD ARG B 20 1.492 2.786 9.822 1.00 0.00 C ATOM 366 NE ARG B 20 1.152 3.522 11.038 1.00 0.00 N ATOM 367 CZ ARG B 20 0.203 3.142 11.890 1.00 0.00 C ATOM 368 NH1 ARG B 20 -0.500 2.041 11.658 1.00 0.00 N ATOM 369 NH2 ARG B 20 -0.042 3.864 12.974 1.00 0.00 N ATOM 0 H ARG B 20 0.797 3.893 6.598 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.745 4.764 7.483 1.00 0.00 H new ATOM 0 HB2 ARG B 20 0.588 5.138 9.273 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.946 4.346 9.570 1.00 0.00 H new ATOM 0 HG2 ARG B 20 -0.229 2.308 8.628 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.075 3.063 7.732 1.00 0.00 H new ATOM 0 HD2 ARG B 20 1.480 1.716 10.032 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.507 3.040 9.518 1.00 0.00 H new ATOM 0 HE ARG B 20 1.671 4.375 11.245 1.00 0.00 H new ATOM 0 HH11 ARG B 20 -0.314 1.483 10.825 1.00 0.00 H new ATOM 0 HH12 ARG B 20 -1.227 1.752 12.313 1.00 0.00 H new ATOM 0 HH21 ARG B 20 0.497 4.711 13.155 1.00 0.00 H new ATOM 0 HH22 ARG B 20 -0.769 3.573 13.627 1.00 0.00 H new ATOM 383 N LYS B 21 0.315 7.030 6.678 1.00 0.00 N ATOM 384 CA LYS B 21 0.594 8.449 6.545 1.00 0.00 C ATOM 385 C LYS B 21 -0.458 9.135 5.681 1.00 0.00 C ATOM 386 O LYS B 21 -0.913 10.236 5.992 1.00 0.00 O ATOM 387 CB LYS B 21 1.970 8.624 5.913 1.00 0.00 C ATOM 388 CG LYS B 21 2.296 10.059 5.546 1.00 0.00 C ATOM 389 CD LYS B 21 3.335 10.132 4.440 1.00 0.00 C ATOM 390 CE LYS B 21 3.914 11.531 4.313 1.00 0.00 C ATOM 391 NZ LYS B 21 5.260 11.519 3.675 1.00 0.00 N ATOM 0 H LYS B 21 0.835 6.444 6.025 1.00 0.00 H new ATOM 0 HA LYS B 21 0.571 8.907 7.534 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.727 8.255 6.605 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.029 8.007 5.016 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.387 10.569 5.226 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.664 10.586 6.427 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.137 9.422 4.645 1.00 0.00 H new ATOM 0 HD3 LYS B 21 2.882 9.837 3.493 1.00 0.00 H new ATOM 0 HE2 LYS B 21 3.239 12.151 3.724 1.00 0.00 H new ATOM 0 HE3 LYS B 21 3.985 11.986 5.301 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 5.620 12.492 3.607 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 5.912 10.948 4.250 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 5.189 11.108 2.722 1.00 0.00 H new ATOM 405 N GLU B 22 -0.826 8.479 4.585 1.00 0.00 N ATOM 406 CA GLU B 22 -1.811 9.027 3.662 1.00 0.00 C ATOM 407 C GLU B 22 -3.239 8.770 4.151 1.00 0.00 C ATOM 408 O GLU B 22 -3.680 9.368 5.132 1.00 0.00 O ATOM 409 CB GLU B 22 -1.607 8.441 2.261 1.00 0.00 C ATOM 410 CG GLU B 22 -1.305 6.951 2.258 1.00 0.00 C ATOM 411 CD GLU B 22 -1.971 6.225 1.106 1.00 0.00 C ATOM 412 OE1 GLU B 22 -3.180 6.446 0.886 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.283 5.436 0.425 1.00 0.00 O ATOM 0 H GLU B 22 -0.456 7.567 4.315 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.667 10.107 3.617 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.503 8.622 1.667 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.789 8.969 1.772 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.227 6.802 2.202 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.638 6.514 3.199 1.00 0.00 H new ATOM 420 N PHE B 23 -3.960 7.893 3.457 1.00 0.00 N ATOM 421 CA PHE B 23 -5.339 7.580 3.819 1.00 0.00 C ATOM 422 C PHE B 23 -5.521 6.093 4.126 1.00 0.00 C ATOM 423 O PHE B 23 -6.451 5.459 3.625 1.00 0.00 O ATOM 424 CB PHE B 23 -6.282 7.995 2.688 1.00 0.00 C ATOM 425 CG PHE B 23 -6.624 9.460 2.695 1.00 0.00 C ATOM 426 CD1 PHE B 23 -7.382 10.005 3.719 1.00 0.00 C ATOM 427 CD2 PHE B 23 -6.186 10.290 1.676 1.00 0.00 C ATOM 428 CE1 PHE B 23 -7.697 11.351 3.726 1.00 0.00 C ATOM 429 CE2 PHE B 23 -6.497 11.636 1.677 1.00 0.00 C ATOM 430 CZ PHE B 23 -7.253 12.167 2.704 1.00 0.00 C ATOM 0 H PHE B 23 -3.613 7.387 2.642 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.580 8.139 4.723 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.823 7.742 1.732 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.202 7.415 2.762 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -7.731 9.371 4.521 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -5.594 9.880 0.871 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -8.289 11.764 4.529 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -6.150 12.272 0.876 1.00 0.00 H new ATOM 0 HZ PHE B 23 -7.497 13.219 2.708 1.00 0.00 H new ATOM 440 N ALA B 24 -4.637 5.540 4.950 1.00 0.00 N ATOM 441 CA ALA B 24 -4.719 4.128 5.316 1.00 0.00 C ATOM 442 C ALA B 24 -5.988 3.834 6.108 1.00 0.00 C ATOM 443 O ALA B 24 -6.321 2.673 6.348 1.00 0.00 O ATOM 444 CB ALA B 24 -3.494 3.705 6.107 1.00 0.00 C ATOM 0 H ALA B 24 -3.859 6.044 5.376 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.755 3.550 4.393 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.576 2.650 6.369 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.600 3.860 5.503 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.425 4.301 7.017 1.00 0.00 H new ATOM 450 N LYS B 25 -6.692 4.891 6.510 1.00 0.00 N ATOM 451 CA LYS B 25 -7.929 4.744 7.273 1.00 0.00 C ATOM 452 C LYS B 25 -8.856 3.737 6.603 1.00 0.00 C ATOM 453 O LYS B 25 -9.395 2.843 7.256 1.00 0.00 O ATOM 454 CB LYS B 25 -8.642 6.091 7.420 1.00 0.00 C ATOM 455 CG LYS B 25 -8.224 7.127 6.389 1.00 0.00 C ATOM 456 CD LYS B 25 -7.233 8.123 6.970 1.00 0.00 C ATOM 457 CE LYS B 25 -7.929 9.386 7.450 1.00 0.00 C ATOM 458 NZ LYS B 25 -9.210 9.083 8.149 1.00 0.00 N ATOM 0 H LYS B 25 -6.427 5.857 6.320 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.669 4.378 8.266 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.718 5.931 7.344 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.448 6.487 8.417 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.777 6.627 5.530 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.105 7.657 6.027 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.698 7.663 7.801 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.490 8.380 6.216 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.268 9.931 8.124 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -8.125 10.038 6.599 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -9.568 9.945 8.607 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -9.909 8.741 7.459 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -9.048 8.351 8.869 1.00 0.00 H new ATOM 472 N PHE B 26 -9.026 3.880 5.292 1.00 0.00 N ATOM 473 CA PHE B 26 -9.875 2.973 4.530 1.00 0.00 C ATOM 474 C PHE B 26 -9.076 2.268 3.451 1.00 0.00 C ATOM 475 O PHE B 26 -9.629 1.531 2.640 1.00 0.00 O ATOM 476 CB PHE B 26 -11.061 3.715 3.907 1.00 0.00 C ATOM 477 CG PHE B 26 -10.991 5.206 4.052 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.153 5.952 3.243 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.763 5.860 4.998 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.084 7.323 3.372 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.700 7.232 5.131 1.00 0.00 C ATOM 482 CZ PHE B 26 -10.859 7.967 4.317 1.00 0.00 C ATOM 0 H PHE B 26 -8.587 4.615 4.737 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.264 2.227 5.222 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.117 3.465 2.847 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.982 3.358 4.367 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.545 5.455 2.501 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.421 5.290 5.638 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -9.424 7.893 2.735 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.308 7.731 5.871 1.00 0.00 H new ATOM 0 HZ PHE B 26 -10.808 9.041 4.419 1.00 0.00 H new ATOM 492 N GLU B 27 -7.768 2.483 3.454 1.00 0.00 N ATOM 493 CA GLU B 27 -6.902 1.851 2.474 1.00 0.00 C ATOM 494 C GLU B 27 -6.710 0.379 2.796 1.00 0.00 C ATOM 495 O GLU B 27 -5.893 -0.309 2.186 1.00 0.00 O ATOM 496 CB GLU B 27 -5.566 2.569 2.409 1.00 0.00 C ATOM 497 CG GLU B 27 -5.436 3.422 1.171 1.00 0.00 C ATOM 498 CD GLU B 27 -4.164 3.131 0.403 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.673 1.985 0.478 1.00 0.00 O ATOM 500 OE2 GLU B 27 -3.655 4.050 -0.272 1.00 0.00 O ATOM 0 H GLU B 27 -7.287 3.087 4.121 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.378 1.922 1.496 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.449 3.195 3.293 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -4.760 1.835 2.429 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.296 3.251 0.523 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.454 4.474 1.454 1.00 0.00 H new ATOM 507 N GLU B 28 -7.495 -0.096 3.746 1.00 0.00 N ATOM 508 CA GLU B 28 -7.467 -1.485 4.154 1.00 0.00 C ATOM 509 C GLU B 28 -8.850 -2.083 3.937 1.00 0.00 C ATOM 510 O GLU B 28 -9.057 -3.289 4.071 1.00 0.00 O ATOM 511 CB GLU B 28 -7.050 -1.597 5.621 1.00 0.00 C ATOM 512 CG GLU B 28 -5.639 -1.100 5.886 1.00 0.00 C ATOM 513 CD GLU B 28 -4.726 -2.189 6.415 1.00 0.00 C ATOM 514 OE1 GLU B 28 -4.888 -2.581 7.591 1.00 0.00 O ATOM 515 OE2 GLU B 28 -3.847 -2.649 5.656 1.00 0.00 O ATOM 0 H GLU B 28 -8.170 0.473 4.256 1.00 0.00 H new ATOM 0 HA GLU B 28 -6.738 -2.034 3.558 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -7.749 -1.028 6.234 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.125 -2.638 5.934 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.221 -0.697 4.964 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.675 -0.281 6.604 1.00 0.00 H new ATOM 522 N GLU B 29 -9.793 -1.204 3.600 1.00 0.00 N ATOM 523 CA GLU B 29 -11.175 -1.597 3.357 1.00 0.00 C ATOM 524 C GLU B 29 -11.629 -1.218 1.946 1.00 0.00 C ATOM 525 O GLU B 29 -11.980 -2.085 1.145 1.00 0.00 O ATOM 526 CB GLU B 29 -12.091 -0.933 4.387 1.00 0.00 C ATOM 527 CG GLU B 29 -11.593 -1.067 5.817 1.00 0.00 C ATOM 528 CD GLU B 29 -12.624 -1.693 6.737 1.00 0.00 C ATOM 529 OE1 GLU B 29 -12.651 -2.937 6.837 1.00 0.00 O ATOM 530 OE2 GLU B 29 -13.402 -0.938 7.355 1.00 0.00 O ATOM 0 H GLU B 29 -9.619 -0.205 3.489 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.235 -2.681 3.451 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.192 0.125 4.143 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.086 -1.373 4.314 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -10.687 -1.673 5.827 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -11.322 -0.082 6.197 1.00 0.00 H new ATOM 537 N ARG B 30 -11.646 0.084 1.657 1.00 0.00 N ATOM 538 CA ARG B 30 -12.091 0.576 0.352 1.00 0.00 C ATOM 539 C ARG B 30 -11.003 1.367 -0.380 1.00 0.00 C ATOM 540 O ARG B 30 -10.760 1.140 -1.565 1.00 0.00 O ATOM 541 CB ARG B 30 -13.344 1.443 0.535 1.00 0.00 C ATOM 542 CG ARG B 30 -13.320 2.749 -0.244 1.00 0.00 C ATOM 543 CD ARG B 30 -13.998 3.872 0.524 1.00 0.00 C ATOM 544 NE ARG B 30 -15.404 3.587 0.792 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.261 4.486 1.265 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.853 5.722 1.525 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.525 4.151 1.482 1.00 0.00 N ATOM 0 H ARG B 30 -11.358 0.815 2.307 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.321 -0.291 -0.267 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.218 0.867 0.230 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.465 1.668 1.595 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -12.288 3.026 -0.459 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -13.819 2.610 -1.203 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.475 4.032 1.467 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -13.919 4.798 -0.045 1.00 0.00 H new ATOM 0 HE ARG B 30 -15.748 2.645 0.606 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.881 5.983 1.362 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.512 6.411 1.888 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -17.842 3.201 1.286 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.181 4.843 1.845 1.00 0.00 H new ATOM 561 N ALA B 31 -10.375 2.314 0.318 1.00 0.00 N ATOM 562 CA ALA B 31 -9.336 3.156 -0.283 1.00 0.00 C ATOM 563 C ALA B 31 -8.228 2.343 -0.935 1.00 0.00 C ATOM 564 O ALA B 31 -7.328 2.905 -1.554 1.00 0.00 O ATOM 565 CB ALA B 31 -8.733 4.089 0.745 1.00 0.00 C ATOM 0 H ALA B 31 -10.566 2.518 1.299 1.00 0.00 H new ATOM 0 HA ALA B 31 -9.829 3.737 -1.062 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -7.965 4.702 0.274 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.512 4.733 1.153 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.287 3.504 1.550 1.00 0.00 H new ATOM 571 N ARG B 32 -8.287 1.030 -0.805 1.00 0.00 N ATOM 572 CA ARG B 32 -7.276 0.177 -1.399 1.00 0.00 C ATOM 573 C ARG B 32 -7.747 -0.364 -2.729 1.00 0.00 C ATOM 574 O ARG B 32 -7.011 -0.345 -3.712 1.00 0.00 O ATOM 575 CB ARG B 32 -6.941 -0.983 -0.482 1.00 0.00 C ATOM 576 CG ARG B 32 -5.485 -1.393 -0.551 1.00 0.00 C ATOM 577 CD ARG B 32 -5.101 -1.731 -1.978 1.00 0.00 C ATOM 578 NE ARG B 32 -5.241 -3.158 -2.263 1.00 0.00 N ATOM 579 CZ ARG B 32 -4.213 -3.969 -2.491 1.00 0.00 C ATOM 580 NH1 ARG B 32 -2.971 -3.500 -2.464 1.00 0.00 N ATOM 581 NH2 ARG B 32 -4.424 -5.253 -2.745 1.00 0.00 N ATOM 0 H ARG B 32 -9.019 0.534 -0.297 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.383 0.783 -1.551 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.187 -0.710 0.544 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -7.566 -1.837 -0.743 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -4.855 -0.585 -0.179 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.312 -2.255 0.093 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -5.726 -1.162 -2.666 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.070 -1.426 -2.157 1.00 0.00 H new ATOM 0 HE ARG B 32 -6.181 -3.554 -2.288 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.803 -2.513 -2.268 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.185 -4.126 -2.640 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -5.376 -5.619 -2.766 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -3.635 -5.875 -2.920 1.00 0.00 H new ATOM 595 N ALA B 33 -8.975 -0.850 -2.758 1.00 0.00 N ATOM 596 CA ALA B 33 -9.525 -1.392 -3.984 1.00 0.00 C ATOM 597 C ALA B 33 -9.448 -0.358 -5.096 1.00 0.00 C ATOM 598 O ALA B 33 -9.619 -0.673 -6.275 1.00 0.00 O ATOM 599 CB ALA B 33 -10.935 -1.881 -3.762 1.00 0.00 C ATOM 0 H ALA B 33 -9.603 -0.880 -1.955 1.00 0.00 H new ATOM 0 HA ALA B 33 -8.931 -2.252 -4.293 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -11.331 -2.284 -4.694 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -10.934 -2.661 -3.000 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -11.560 -1.051 -3.431 1.00 0.00 H new ATOM 605 N LYS B 34 -9.128 0.871 -4.704 1.00 0.00 N ATOM 606 CA LYS B 34 -8.950 1.958 -5.650 1.00 0.00 C ATOM 607 C LYS B 34 -7.800 1.589 -6.564 1.00 0.00 C ATOM 608 O LYS B 34 -7.839 1.785 -7.779 1.00 0.00 O ATOM 609 CB LYS B 34 -8.619 3.253 -4.903 1.00 0.00 C ATOM 610 CG LYS B 34 -9.402 3.427 -3.627 1.00 0.00 C ATOM 611 CD LYS B 34 -10.856 3.727 -3.920 1.00 0.00 C ATOM 612 CE LYS B 34 -11.575 4.276 -2.700 1.00 0.00 C ATOM 613 NZ LYS B 34 -12.939 4.768 -3.037 1.00 0.00 N ATOM 0 H LYS B 34 -8.987 1.137 -3.729 1.00 0.00 H new ATOM 0 HA LYS B 34 -9.863 2.115 -6.224 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -7.554 3.268 -4.671 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -8.814 4.102 -5.559 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -9.328 2.522 -3.024 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -8.971 4.237 -3.039 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -10.921 4.447 -4.735 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -11.354 2.818 -4.257 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -11.647 3.498 -1.940 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -10.991 5.090 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -13.398 5.135 -2.179 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -12.869 5.528 -3.744 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -13.504 3.986 -3.424 1.00 0.00 H new ATOM 627 N TRP B 35 -6.783 1.033 -5.929 1.00 0.00 N ATOM 628 CA TRP B 35 -5.579 0.582 -6.595 1.00 0.00 C ATOM 629 C TRP B 35 -5.838 -0.746 -7.292 1.00 0.00 C ATOM 630 O TRP B 35 -5.290 -1.027 -8.358 1.00 0.00 O ATOM 631 CB TRP B 35 -4.470 0.415 -5.558 1.00 0.00 C ATOM 632 CG TRP B 35 -4.548 1.395 -4.433 1.00 0.00 C ATOM 633 CD1 TRP B 35 -4.247 1.139 -3.135 1.00 0.00 C ATOM 634 CD2 TRP B 35 -4.972 2.766 -4.483 1.00 0.00 C ATOM 635 NE1 TRP B 35 -4.445 2.252 -2.375 1.00 0.00 N ATOM 636 CE2 TRP B 35 -4.890 3.264 -3.174 1.00 0.00 C ATOM 637 CE3 TRP B 35 -5.411 3.620 -5.498 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -5.227 4.566 -2.848 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -5.751 4.919 -5.174 1.00 0.00 C ATOM 640 CH2 TRP B 35 -5.660 5.382 -3.856 1.00 0.00 C ATOM 0 H TRP B 35 -6.773 0.881 -4.920 1.00 0.00 H new ATOM 0 HA TRP B 35 -5.277 1.317 -7.341 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -4.514 -0.596 -5.152 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -3.504 0.518 -6.052 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -3.900 0.188 -2.758 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.286 2.318 -1.370 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -5.483 3.271 -6.517 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.151 4.925 -1.832 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -6.093 5.588 -5.950 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -5.937 6.402 -3.631 1.00 0.00 H new ATOM 651 N ASP B 36 -6.687 -1.555 -6.664 1.00 0.00 N ATOM 652 CA ASP B 36 -7.050 -2.866 -7.186 1.00 0.00 C ATOM 653 C ASP B 36 -7.448 -2.789 -8.658 1.00 0.00 C ATOM 654 O ASP B 36 -7.199 -3.771 -9.390 1.00 0.00 O ATOM 655 CB ASP B 36 -8.200 -3.447 -6.365 1.00 0.00 C ATOM 656 CG ASP B 36 -7.890 -4.834 -5.839 1.00 0.00 C ATOM 657 OD1 ASP B 36 -7.633 -5.738 -6.663 1.00 0.00 O ATOM 658 OD2 ASP B 36 -7.904 -5.019 -4.605 1.00 0.00 O ATOM 659 OXT ASP B 36 -8.005 -1.749 -9.065 1.00 0.00 O ATOM 0 H ASP B 36 -7.141 -1.320 -5.781 1.00 0.00 H new ATOM 0 HA ASP B 36 -6.178 -3.516 -7.108 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -8.417 -2.784 -5.528 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -9.099 -3.487 -6.981 1.00 0.00 H new TER 664 ASP B 36