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 -114:sc= -10.1! (180deg=-14.7!) USER MOD Single : A 1 MET N :NH3+ -175:sc= 0.623 (180deg=0.413) USER MOD Single : A 3 LYS NZ :NH3+ 142:sc= -0.613 (180deg=-2.52!) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= -0.147 (180deg=-0.287) USER MOD Single : A 10 ASN : amide:sc= -0.301 K(o=-0.3,f=-3.2!) USER MOD Single : B 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 THR OG1 : rot 91:sc= -5.01! USER MOD Single : B 18 HIS : no HD1:sc= -4.36! C(o=-4.4!,f=-7.5!) USER MOD Single : B 21 LYS NZ :NH3+ 144:sc= -0.319 (180deg=-1.54!) USER MOD Single : B 25 LYS NZ :NH3+ -153:sc= -0.0587 (180deg=-0.301) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.083 -5.069 9.803 1.00 0.00 N ATOM 2 CA MET A 1 13.193 -3.881 9.711 1.00 0.00 C ATOM 3 C MET A 1 12.201 -3.838 10.874 1.00 0.00 C ATOM 4 O MET A 1 12.509 -4.291 11.977 1.00 0.00 O ATOM 5 CB MET A 1 12.463 -3.910 8.370 1.00 0.00 C ATOM 6 CG MET A 1 12.547 -5.238 7.638 1.00 0.00 C ATOM 7 SD MET A 1 11.669 -6.564 8.490 1.00 0.00 S ATOM 8 CE MET A 1 10.175 -5.719 8.999 1.00 0.00 C ATOM 0 H1 MET A 1 14.799 -5.026 9.050 1.00 0.00 H new ATOM 0 H2 MET A 1 14.556 -5.078 10.729 1.00 0.00 H new ATOM 0 H3 MET A 1 13.518 -5.935 9.694 1.00 0.00 H new ATOM 0 HA MET A 1 13.798 -2.977 9.775 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.414 -3.666 8.536 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.874 -3.129 7.730 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.135 -5.122 6.636 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.594 -5.518 7.522 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.146 -5.654 10.087 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.163 -4.715 8.575 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.305 -6.273 8.645 1.00 0.00 H new ATOM 20 N TRP A 2 11.022 -3.268 10.633 1.00 0.00 N ATOM 21 CA TRP A 2 10.003 -3.140 11.674 1.00 0.00 C ATOM 22 C TRP A 2 8.702 -3.853 11.299 1.00 0.00 C ATOM 23 O TRP A 2 8.370 -4.897 11.860 1.00 0.00 O ATOM 24 CB TRP A 2 9.712 -1.658 11.934 1.00 0.00 C ATOM 25 CG TRP A 2 10.633 -0.751 11.196 1.00 0.00 C ATOM 26 CD1 TRP A 2 11.722 -0.075 11.667 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.525 -0.441 9.824 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.299 0.640 10.640 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.572 0.424 9.494 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.628 -0.829 8.846 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.740 0.909 8.202 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.788 -0.357 7.573 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.839 0.506 7.255 1.00 0.00 C ATOM 0 H TRP A 2 10.748 -2.888 9.727 1.00 0.00 H new ATOM 0 HA TRP A 2 10.395 -3.613 12.574 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.684 -1.438 11.645 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.792 -1.459 13.003 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.076 -0.097 12.687 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.127 1.231 10.717 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.812 -1.496 9.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.551 1.578 7.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.092 -0.656 6.803 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.942 0.862 6.241 1.00 0.00 H new ATOM 44 N LYS A 3 7.952 -3.256 10.373 1.00 0.00 N ATOM 45 CA LYS A 3 6.665 -3.803 9.949 1.00 0.00 C ATOM 46 C LYS A 3 6.627 -4.122 8.457 1.00 0.00 C ATOM 47 O LYS A 3 5.864 -4.985 8.022 1.00 0.00 O ATOM 48 CB LYS A 3 5.551 -2.813 10.288 1.00 0.00 C ATOM 49 CG LYS A 3 5.700 -1.459 9.608 1.00 0.00 C ATOM 50 CD LYS A 3 6.744 -0.607 10.288 1.00 0.00 C ATOM 51 CE LYS A 3 6.831 0.777 9.669 1.00 0.00 C ATOM 52 NZ LYS A 3 7.303 1.797 10.647 1.00 0.00 N ATOM 0 H LYS A 3 8.215 -2.391 9.901 1.00 0.00 H new ATOM 0 HA LYS A 3 6.519 -4.740 10.486 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.593 -3.248 10.003 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.526 -2.665 11.368 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.973 -1.604 8.563 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.742 -0.939 9.618 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.506 -0.517 11.348 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.715 -1.098 10.220 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.510 0.751 8.816 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.852 1.066 9.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.933 2.472 10.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.485 2.306 11.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.821 1.327 11.417 1.00 0.00 H new ATOM 66 N VAL A 4 7.436 -3.408 7.690 1.00 0.00 N ATOM 67 CA VAL A 4 7.509 -3.575 6.238 1.00 0.00 C ATOM 68 C VAL A 4 7.394 -5.025 5.810 1.00 0.00 C ATOM 69 O VAL A 4 6.724 -5.318 4.828 1.00 0.00 O ATOM 70 CB VAL A 4 8.823 -3.006 5.693 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.962 -3.376 6.602 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.110 -3.505 4.294 1.00 0.00 C ATOM 0 H VAL A 4 8.065 -2.692 8.054 1.00 0.00 H new ATOM 0 HA VAL A 4 6.660 -3.029 5.827 1.00 0.00 H new ATOM 0 HB VAL A 4 8.720 -1.922 5.652 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.891 -2.967 6.206 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.781 -2.968 7.597 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.041 -4.461 6.664 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.050 -3.080 3.942 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.185 -4.592 4.304 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.302 -3.203 3.627 1.00 0.00 H new ATOM 82 N GLY A 5 8.056 -5.921 6.534 1.00 0.00 N ATOM 83 CA GLY A 5 8.007 -7.329 6.190 1.00 0.00 C ATOM 84 C GLY A 5 6.690 -7.698 5.571 1.00 0.00 C ATOM 85 O GLY A 5 6.637 -8.367 4.539 1.00 0.00 O ATOM 0 H GLY A 5 8.624 -5.698 7.351 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.815 -7.564 5.497 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.171 -7.929 7.085 1.00 0.00 H new ATOM 89 N PHE A 6 5.624 -7.215 6.185 1.00 0.00 N ATOM 90 CA PHE A 6 4.301 -7.442 5.680 1.00 0.00 C ATOM 91 C PHE A 6 3.628 -6.117 5.370 1.00 0.00 C ATOM 92 O PHE A 6 2.563 -6.083 4.773 1.00 0.00 O ATOM 93 CB PHE A 6 3.461 -8.217 6.668 1.00 0.00 C ATOM 94 CG PHE A 6 4.226 -9.214 7.490 1.00 0.00 C ATOM 95 CD1 PHE A 6 4.835 -8.838 8.677 1.00 0.00 C ATOM 96 CD2 PHE A 6 4.333 -10.532 7.077 1.00 0.00 C ATOM 97 CE1 PHE A 6 5.535 -9.757 9.436 1.00 0.00 C ATOM 98 CE2 PHE A 6 5.031 -11.457 7.830 1.00 0.00 C ATOM 99 CZ PHE A 6 5.633 -11.069 9.012 1.00 0.00 C ATOM 0 H PHE A 6 5.660 -6.660 7.040 1.00 0.00 H new ATOM 0 HA PHE A 6 4.388 -8.032 4.767 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.970 -7.512 7.339 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.674 -8.741 6.125 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.762 -7.814 9.013 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.865 -10.841 6.154 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.005 -9.450 10.359 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.106 -12.481 7.495 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.179 -11.789 9.603 1.00 0.00 H new ATOM 109 N PHE A 7 4.246 -5.017 5.793 1.00 0.00 N ATOM 110 CA PHE A 7 3.665 -3.709 5.560 1.00 0.00 C ATOM 111 C PHE A 7 3.924 -3.212 4.153 1.00 0.00 C ATOM 112 O PHE A 7 3.181 -2.387 3.623 1.00 0.00 O ATOM 113 CB PHE A 7 4.187 -2.725 6.593 1.00 0.00 C ATOM 114 CG PHE A 7 3.303 -2.656 7.798 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.960 -3.814 8.472 1.00 0.00 C ATOM 116 CD2 PHE A 7 2.800 -1.448 8.243 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.128 -3.771 9.571 1.00 0.00 C ATOM 118 CE2 PHE A 7 1.971 -1.395 9.345 1.00 0.00 C ATOM 119 CZ PHE A 7 1.633 -2.558 10.010 1.00 0.00 C ATOM 0 H PHE A 7 5.136 -5.010 6.291 1.00 0.00 H new ATOM 0 HA PHE A 7 2.584 -3.796 5.664 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.192 -3.018 6.897 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.265 -1.735 6.144 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.348 -4.763 8.134 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.058 -0.537 7.723 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.864 -4.682 10.087 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.587 -0.445 9.687 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.983 -2.519 10.872 1.00 0.00 H new ATOM 129 N LYS A 8 4.959 -3.736 3.544 1.00 0.00 N ATOM 130 CA LYS A 8 5.306 -3.367 2.190 1.00 0.00 C ATOM 131 C LYS A 8 4.227 -3.871 1.246 1.00 0.00 C ATOM 132 O LYS A 8 3.918 -3.249 0.231 1.00 0.00 O ATOM 133 CB LYS A 8 6.626 -4.009 1.823 1.00 0.00 C ATOM 134 CG LYS A 8 6.525 -5.517 1.814 1.00 0.00 C ATOM 135 CD LYS A 8 7.768 -6.165 2.360 1.00 0.00 C ATOM 136 CE LYS A 8 8.882 -6.093 1.339 1.00 0.00 C ATOM 137 NZ LYS A 8 9.981 -5.186 1.771 1.00 0.00 N ATOM 0 H LYS A 8 5.581 -4.425 3.967 1.00 0.00 H new ATOM 0 HA LYS A 8 5.389 -2.283 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.941 -3.659 0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.393 -3.699 2.533 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.664 -5.827 2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.352 -5.863 0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.074 -5.666 3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.564 -7.205 2.614 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.283 -7.092 1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.479 -5.746 0.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.780 -5.270 1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.639 -4.204 1.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.293 -5.450 2.727 1.00 0.00 H new ATOM 151 N ARG A 9 3.665 -5.025 1.601 1.00 0.00 N ATOM 152 CA ARG A 9 2.623 -5.647 0.808 1.00 0.00 C ATOM 153 C ARG A 9 1.261 -5.428 1.462 1.00 0.00 C ATOM 154 O ARG A 9 0.394 -4.744 0.917 1.00 0.00 O ATOM 155 CB ARG A 9 2.866 -7.153 0.651 1.00 0.00 C ATOM 156 CG ARG A 9 4.286 -7.600 0.958 1.00 0.00 C ATOM 157 CD ARG A 9 4.407 -8.129 2.378 1.00 0.00 C ATOM 158 NE ARG A 9 3.994 -9.527 2.476 1.00 0.00 N ATOM 159 CZ ARG A 9 2.759 -9.910 2.791 1.00 0.00 C ATOM 160 NH1 ARG A 9 1.826 -9.004 3.047 1.00 0.00 N ATOM 161 NH2 ARG A 9 2.459 -11.200 2.851 1.00 0.00 N ATOM 0 H ARG A 9 3.921 -5.546 2.440 1.00 0.00 H new ATOM 0 HA ARG A 9 2.640 -5.184 -0.179 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.180 -7.689 1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.621 -7.443 -0.371 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.585 -8.375 0.253 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.970 -6.763 0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.439 -8.031 2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.795 -7.522 3.045 1.00 0.00 H new ATOM 0 HE ARG A 9 4.691 -10.249 2.293 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.054 -8.011 3.003 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.880 -9.300 3.288 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.175 -11.900 2.656 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.512 -11.493 3.093 1.00 0.00 H new ATOM 175 N ASN A 10 1.089 -6.028 2.640 1.00 0.00 N ATOM 176 CA ASN A 10 -0.155 -5.925 3.396 1.00 0.00 C ATOM 177 C ASN A 10 -0.470 -4.486 3.779 1.00 0.00 C ATOM 178 O ASN A 10 -1.174 -3.779 3.060 1.00 0.00 O ATOM 179 CB ASN A 10 -0.091 -6.792 4.642 1.00 0.00 C ATOM 180 CG ASN A 10 -1.243 -7.775 4.729 1.00 0.00 C ATOM 181 OD1 ASN A 10 -2.117 -7.804 3.862 1.00 0.00 O ATOM 182 ND2 ASN A 10 -1.249 -8.590 5.778 1.00 0.00 N ATOM 0 H ASN A 10 1.805 -6.596 3.093 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.958 -6.280 2.750 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.851 -7.340 4.650 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.096 -6.153 5.525 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.998 -9.274 5.888 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.505 -8.532 6.473 1.00 0.00 H new ATOM 189 N ARG A 11 0.052 -4.069 4.923 1.00 0.00 N ATOM 190 CA ARG A 11 -0.172 -2.722 5.425 1.00 0.00 C ATOM 191 C ARG A 11 0.756 -1.719 4.755 1.00 0.00 C ATOM 192 O ARG A 11 0.601 -1.496 3.539 1.00 0.00 O ATOM 193 CB ARG A 11 0.023 -2.704 6.928 1.00 0.00 C ATOM 194 CG ARG A 11 -1.260 -2.477 7.712 1.00 0.00 C ATOM 195 CD ARG A 11 -1.680 -1.013 7.694 1.00 0.00 C ATOM 196 NE ARG A 11 -0.562 -0.124 7.386 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.121 0.823 8.210 1.00 0.00 C ATOM 198 NH1 ARG A 11 -0.705 1.010 9.386 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.907 1.583 7.859 1.00 0.00 N ATOM 200 OXT ARG A 11 1.630 -1.162 5.452 1.00 0.00 O ATOM 0 H ARG A 11 0.637 -4.649 5.524 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.195 -2.430 5.188 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.465 -3.651 7.239 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.737 -1.920 7.183 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.057 -3.089 7.291 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.119 -2.802 8.743 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.469 -0.872 6.955 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.099 -0.745 8.664 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.093 -0.236 6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.495 0.427 9.662 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.364 1.737 10.015 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.361 1.442 6.956 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.244 2.309 8.492 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 10.111 0.655 0.765 1.00 0.00 N ATOM 216 CA LYS B 12 9.066 0.376 1.784 1.00 0.00 C ATOM 217 C LYS B 12 8.527 1.669 2.386 1.00 0.00 C ATOM 218 O LYS B 12 7.391 1.717 2.857 1.00 0.00 O ATOM 219 CB LYS B 12 9.673 -0.513 2.877 1.00 0.00 C ATOM 220 CG LYS B 12 10.317 0.260 4.019 1.00 0.00 C ATOM 221 CD LYS B 12 11.549 1.028 3.556 1.00 0.00 C ATOM 222 CE LYS B 12 12.632 0.094 3.041 1.00 0.00 C ATOM 223 NZ LYS B 12 13.316 -0.629 4.148 1.00 0.00 N ATOM 0 HA LYS B 12 8.229 -0.137 1.310 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.892 -1.156 3.283 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.421 -1.165 2.426 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.592 0.956 4.442 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.597 -0.431 4.814 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.267 1.728 2.769 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.941 1.619 4.383 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.191 -0.628 2.354 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.366 0.667 2.474 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 14.047 -1.255 3.754 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 13.759 0.059 4.790 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.621 -1.196 4.674 1.00 0.00 H new ATOM 239 N LEU B 13 9.341 2.721 2.368 1.00 0.00 N ATOM 240 CA LEU B 13 8.922 4.002 2.916 1.00 0.00 C ATOM 241 C LEU B 13 8.005 4.731 1.942 1.00 0.00 C ATOM 242 O LEU B 13 7.989 5.962 1.876 1.00 0.00 O ATOM 243 CB LEU B 13 10.128 4.869 3.276 1.00 0.00 C ATOM 244 CG LEU B 13 10.136 5.369 4.722 1.00 0.00 C ATOM 245 CD1 LEU B 13 11.293 4.754 5.496 1.00 0.00 C ATOM 246 CD2 LEU B 13 10.206 6.889 4.758 1.00 0.00 C ATOM 0 H LEU B 13 10.286 2.710 1.983 1.00 0.00 H new ATOM 0 HA LEU B 13 8.364 3.808 3.832 1.00 0.00 H new ATOM 0 HB2 LEU B 13 11.038 4.297 3.097 1.00 0.00 H new ATOM 0 HB3 LEU B 13 10.155 5.729 2.607 1.00 0.00 H new ATOM 0 HG LEU B 13 9.207 5.059 5.201 1.00 0.00 H new ATOM 0 HD11 LEU B 13 11.281 5.122 6.522 1.00 0.00 H new ATOM 0 HD12 LEU B 13 11.193 3.669 5.499 1.00 0.00 H new ATOM 0 HD13 LEU B 13 12.235 5.030 5.022 1.00 0.00 H new ATOM 0 HD21 LEU B 13 10.211 7.229 5.794 1.00 0.00 H new ATOM 0 HD22 LEU B 13 11.117 7.223 4.262 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.340 7.305 4.244 1.00 0.00 H new ATOM 258 N LEU B 14 7.231 3.950 1.202 1.00 0.00 N ATOM 259 CA LEU B 14 6.283 4.475 0.235 1.00 0.00 C ATOM 260 C LEU B 14 4.940 3.777 0.422 1.00 0.00 C ATOM 261 O LEU B 14 3.879 4.363 0.207 1.00 0.00 O ATOM 262 CB LEU B 14 6.808 4.270 -1.194 1.00 0.00 C ATOM 263 CG LEU B 14 5.755 3.871 -2.232 1.00 0.00 C ATOM 264 CD1 LEU B 14 4.820 5.035 -2.525 1.00 0.00 C ATOM 265 CD2 LEU B 14 6.426 3.393 -3.509 1.00 0.00 C ATOM 0 H LEU B 14 7.244 2.932 1.257 1.00 0.00 H new ATOM 0 HA LEU B 14 6.155 5.546 0.394 1.00 0.00 H new ATOM 0 HB2 LEU B 14 7.286 5.193 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.581 3.501 -1.172 1.00 0.00 H new ATOM 0 HG LEU B 14 5.163 3.052 -1.823 1.00 0.00 H new ATOM 0 HD11 LEU B 14 4.080 4.730 -3.265 1.00 0.00 H new ATOM 0 HD12 LEU B 14 4.314 5.335 -1.607 1.00 0.00 H new ATOM 0 HD13 LEU B 14 5.396 5.875 -2.913 1.00 0.00 H new ATOM 0 HD21 LEU B 14 5.665 3.113 -4.237 1.00 0.00 H new ATOM 0 HD22 LEU B 14 7.042 4.194 -3.918 1.00 0.00 H new ATOM 0 HD23 LEU B 14 7.053 2.529 -3.289 1.00 0.00 H new ATOM 277 N ILE B 15 5.003 2.517 0.836 1.00 0.00 N ATOM 278 CA ILE B 15 3.806 1.725 1.070 1.00 0.00 C ATOM 279 C ILE B 15 3.751 1.223 2.513 1.00 0.00 C ATOM 280 O ILE B 15 2.793 1.483 3.235 1.00 0.00 O ATOM 281 CB ILE B 15 3.735 0.527 0.093 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.880 -0.606 0.664 1.00 0.00 C ATOM 283 CG2 ILE B 15 5.134 0.021 -0.229 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.472 -0.185 1.018 1.00 0.00 C ATOM 0 H ILE B 15 5.876 2.022 1.017 1.00 0.00 H new ATOM 0 HA ILE B 15 2.947 2.372 0.894 1.00 0.00 H new ATOM 0 HB ILE B 15 3.264 0.874 -0.827 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.835 -1.417 -0.063 1.00 0.00 H new ATOM 0 HG13 ILE B 15 3.366 -1.003 1.555 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.067 -0.822 -0.917 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.713 0.821 -0.690 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.625 -0.299 0.690 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.926 -1.040 1.416 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.506 0.605 1.768 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.967 0.184 0.125 1.00 0.00 H new ATOM 296 N THR B 16 4.783 0.488 2.911 1.00 0.00 N ATOM 297 CA THR B 16 4.873 -0.081 4.255 1.00 0.00 C ATOM 298 C THR B 16 4.398 0.884 5.335 1.00 0.00 C ATOM 299 O THR B 16 3.489 0.587 6.107 1.00 0.00 O ATOM 300 CB THR B 16 6.325 -0.468 4.553 1.00 0.00 C ATOM 301 OG1 THR B 16 6.608 -1.769 4.091 1.00 0.00 O ATOM 302 CG2 THR B 16 6.679 -0.416 6.027 1.00 0.00 C ATOM 0 H THR B 16 5.581 0.269 2.314 1.00 0.00 H new ATOM 0 HA THR B 16 4.221 -0.954 4.273 1.00 0.00 H new ATOM 0 HB THR B 16 6.925 0.275 4.028 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.947 -1.723 3.173 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.722 -0.702 6.161 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.530 0.597 6.402 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.040 -1.105 6.579 1.00 0.00 H new ATOM 310 N ILE B 17 5.079 2.006 5.406 1.00 0.00 N ATOM 311 CA ILE B 17 4.823 3.019 6.415 1.00 0.00 C ATOM 312 C ILE B 17 4.085 4.224 5.850 1.00 0.00 C ATOM 313 O ILE B 17 3.172 4.763 6.477 1.00 0.00 O ATOM 314 CB ILE B 17 6.174 3.489 6.966 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.022 4.767 7.797 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.126 3.702 5.796 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.622 4.502 9.232 1.00 0.00 C ATOM 0 H ILE B 17 5.833 2.246 4.762 1.00 0.00 H new ATOM 0 HA ILE B 17 4.195 2.579 7.190 1.00 0.00 H new ATOM 0 HB ILE B 17 6.579 2.728 7.633 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.964 5.315 7.785 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.274 5.409 7.331 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.093 4.037 6.170 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.252 2.765 5.254 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.715 4.457 5.125 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.532 5.448 9.765 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.665 3.981 9.253 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.381 3.885 9.713 1.00 0.00 H new ATOM 329 N HIS B 18 4.515 4.653 4.678 1.00 0.00 N ATOM 330 CA HIS B 18 3.944 5.810 4.015 1.00 0.00 C ATOM 331 C HIS B 18 2.437 5.641 3.783 1.00 0.00 C ATOM 332 O HIS B 18 1.738 6.599 3.458 1.00 0.00 O ATOM 333 CB HIS B 18 4.697 6.035 2.700 1.00 0.00 C ATOM 334 CG HIS B 18 4.001 6.930 1.732 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.796 6.598 1.182 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.343 8.129 1.205 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.411 7.549 0.349 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.335 8.493 0.345 1.00 0.00 N ATOM 0 H HIS B 18 5.271 4.208 4.158 1.00 0.00 H new ATOM 0 HA HIS B 18 4.056 6.687 4.652 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.677 6.457 2.925 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.867 5.069 2.224 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.239 8.693 1.420 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.499 7.554 -0.229 1.00 0.00 H new ATOM 0 HE2 HIS B 18 3.305 9.351 -0.206 1.00 0.00 H new ATOM 347 N ASP B 19 1.935 4.425 3.960 1.00 0.00 N ATOM 348 CA ASP B 19 0.512 4.166 3.772 1.00 0.00 C ATOM 349 C ASP B 19 -0.308 4.777 4.903 1.00 0.00 C ATOM 350 O ASP B 19 -1.268 5.508 4.657 1.00 0.00 O ATOM 351 CB ASP B 19 0.251 2.667 3.672 1.00 0.00 C ATOM 352 CG ASP B 19 -1.227 2.329 3.687 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.012 3.068 3.055 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.600 1.324 4.328 1.00 0.00 O ATOM 0 H ASP B 19 2.485 3.610 4.231 1.00 0.00 H new ATOM 0 HA ASP B 19 0.203 4.635 2.838 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.698 2.285 2.754 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.744 2.160 4.502 1.00 0.00 H new ATOM 359 N ARG B 20 0.082 4.491 6.144 1.00 0.00 N ATOM 360 CA ARG B 20 -0.618 5.036 7.305 1.00 0.00 C ATOM 361 C ARG B 20 -0.453 6.550 7.354 1.00 0.00 C ATOM 362 O ARG B 20 -1.023 7.227 8.210 1.00 0.00 O ATOM 363 CB ARG B 20 -0.089 4.404 8.595 1.00 0.00 C ATOM 364 CG ARG B 20 1.352 4.775 8.911 1.00 0.00 C ATOM 365 CD ARG B 20 1.769 4.282 10.288 1.00 0.00 C ATOM 366 NE ARG B 20 0.691 4.408 11.267 1.00 0.00 N ATOM 367 CZ ARG B 20 0.814 5.056 12.423 1.00 0.00 C ATOM 368 NH1 ARG B 20 1.966 5.626 12.749 1.00 0.00 N ATOM 369 NH2 ARG B 20 -0.217 5.129 13.253 1.00 0.00 N ATOM 0 H ARG B 20 0.874 3.889 6.370 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.678 4.800 7.214 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.724 4.710 9.426 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.167 3.320 8.517 1.00 0.00 H new ATOM 0 HG2 ARG B 20 2.012 4.348 8.156 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.469 5.858 8.861 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.077 3.239 10.221 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.635 4.849 10.629 1.00 0.00 H new ATOM 0 HE ARG B 20 -0.207 3.975 11.052 1.00 0.00 H new ATOM 0 HH11 ARG B 20 2.761 5.569 12.113 1.00 0.00 H new ATOM 0 HH12 ARG B 20 2.057 6.122 13.636 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -1.103 4.689 13.005 1.00 0.00 H new ATOM 0 HH22 ARG B 20 -0.124 5.625 14.139 1.00 0.00 H new ATOM 383 N LYS B 21 0.333 7.062 6.419 1.00 0.00 N ATOM 384 CA LYS B 21 0.601 8.487 6.313 1.00 0.00 C ATOM 385 C LYS B 21 -0.560 9.212 5.641 1.00 0.00 C ATOM 386 O LYS B 21 -1.034 10.238 6.129 1.00 0.00 O ATOM 387 CB LYS B 21 1.881 8.692 5.502 1.00 0.00 C ATOM 388 CG LYS B 21 2.008 10.077 4.888 1.00 0.00 C ATOM 389 CD LYS B 21 2.487 10.008 3.448 1.00 0.00 C ATOM 390 CE LYS B 21 3.612 10.997 3.186 1.00 0.00 C ATOM 391 NZ LYS B 21 4.693 10.890 4.206 1.00 0.00 N ATOM 0 H LYS B 21 0.804 6.499 5.711 1.00 0.00 H new ATOM 0 HA LYS B 21 0.722 8.900 7.314 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.741 8.511 6.147 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.918 7.948 4.706 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.043 10.583 4.927 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.705 10.674 5.476 1.00 0.00 H new ATOM 0 HD2 LYS B 21 2.831 8.998 3.226 1.00 0.00 H new ATOM 0 HD3 LYS B 21 1.654 10.216 2.776 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.029 10.819 2.195 1.00 0.00 H new ATOM 0 HE3 LYS B 21 3.212 12.011 3.186 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 5.615 11.052 3.753 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 4.542 11.603 4.948 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 4.677 9.941 4.630 1.00 0.00 H new ATOM 405 N GLU B 22 -0.998 8.677 4.507 1.00 0.00 N ATOM 406 CA GLU B 22 -2.087 9.275 3.749 1.00 0.00 C ATOM 407 C GLU B 22 -3.448 8.949 4.366 1.00 0.00 C ATOM 408 O GLU B 22 -3.793 9.467 5.428 1.00 0.00 O ATOM 409 CB GLU B 22 -2.032 8.804 2.292 1.00 0.00 C ATOM 410 CG GLU B 22 -1.689 7.331 2.141 1.00 0.00 C ATOM 411 CD GLU B 22 -2.383 6.692 0.955 1.00 0.00 C ATOM 412 OE1 GLU B 22 -1.820 6.738 -0.159 1.00 0.00 O ATOM 413 OE2 GLU B 22 -3.492 6.148 1.140 1.00 0.00 O ATOM 0 H GLU B 22 -0.613 7.828 4.093 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.964 10.358 3.780 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.996 8.994 1.821 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -1.292 9.398 1.755 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.610 7.222 2.029 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.970 6.801 3.051 1.00 0.00 H new ATOM 420 N PHE B 23 -4.222 8.104 3.689 1.00 0.00 N ATOM 421 CA PHE B 23 -5.549 7.731 4.168 1.00 0.00 C ATOM 422 C PHE B 23 -5.677 6.221 4.374 1.00 0.00 C ATOM 423 O PHE B 23 -6.658 5.611 3.947 1.00 0.00 O ATOM 424 CB PHE B 23 -6.610 8.213 3.178 1.00 0.00 C ATOM 425 CG PHE B 23 -6.907 9.684 3.274 1.00 0.00 C ATOM 426 CD1 PHE B 23 -7.519 10.211 4.402 1.00 0.00 C ATOM 427 CD2 PHE B 23 -6.574 10.539 2.236 1.00 0.00 C ATOM 428 CE1 PHE B 23 -7.794 11.563 4.489 1.00 0.00 C ATOM 429 CE2 PHE B 23 -6.847 11.892 2.318 1.00 0.00 C ATOM 430 CZ PHE B 23 -7.457 12.404 3.446 1.00 0.00 C ATOM 0 H PHE B 23 -3.953 7.666 2.808 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.701 8.210 5.135 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.279 7.984 2.165 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.531 7.654 3.346 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -7.783 9.558 5.221 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -6.095 10.144 1.352 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -8.272 11.962 5.372 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -6.584 12.547 1.501 1.00 0.00 H new ATOM 0 HZ PHE B 23 -7.670 13.461 3.513 1.00 0.00 H new ATOM 440 N ALA B 24 -4.687 5.622 5.029 1.00 0.00 N ATOM 441 CA ALA B 24 -4.702 4.183 5.287 1.00 0.00 C ATOM 442 C ALA B 24 -5.852 3.789 6.205 1.00 0.00 C ATOM 443 O ALA B 24 -6.099 2.603 6.422 1.00 0.00 O ATOM 444 CB ALA B 24 -3.383 3.732 5.890 1.00 0.00 C ATOM 0 H ALA B 24 -3.866 6.108 5.390 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.846 3.684 4.329 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.415 2.658 6.074 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.571 3.957 5.199 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.215 4.257 6.831 1.00 0.00 H new ATOM 450 N LYS B 25 -6.549 4.786 6.743 1.00 0.00 N ATOM 451 CA LYS B 25 -7.673 4.532 7.640 1.00 0.00 C ATOM 452 C LYS B 25 -8.613 3.494 7.038 1.00 0.00 C ATOM 453 O LYS B 25 -8.951 2.501 7.684 1.00 0.00 O ATOM 454 CB LYS B 25 -8.434 5.828 7.937 1.00 0.00 C ATOM 455 CG LYS B 25 -8.349 6.863 6.825 1.00 0.00 C ATOM 456 CD LYS B 25 -7.299 7.927 7.120 1.00 0.00 C ATOM 457 CE LYS B 25 -7.581 8.650 8.430 1.00 0.00 C ATOM 458 NZ LYS B 25 -6.562 8.336 9.469 1.00 0.00 N ATOM 0 H LYS B 25 -6.357 5.773 6.575 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.278 4.142 8.578 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.482 5.589 8.118 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.043 6.264 8.856 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -8.109 6.367 5.885 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.321 7.338 6.696 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.314 7.463 7.165 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -7.274 8.649 6.304 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.600 9.726 8.254 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -8.569 8.369 8.794 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -6.986 8.439 10.413 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -6.229 7.359 9.344 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -5.759 8.990 9.376 1.00 0.00 H new ATOM 472 N PHE B 26 -9.020 3.720 5.792 1.00 0.00 N ATOM 473 CA PHE B 26 -9.907 2.790 5.100 1.00 0.00 C ATOM 474 C PHE B 26 -9.261 2.260 3.837 1.00 0.00 C ATOM 475 O PHE B 26 -9.937 1.727 2.959 1.00 0.00 O ATOM 476 CB PHE B 26 -11.252 3.445 4.769 1.00 0.00 C ATOM 477 CG PHE B 26 -11.233 4.943 4.841 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.522 5.685 3.912 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.926 5.609 5.837 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.503 7.063 3.975 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.912 6.987 5.905 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.199 7.717 4.973 1.00 0.00 C ATOM 0 H PHE B 26 -8.751 4.536 5.242 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.090 1.953 5.774 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.555 3.143 3.766 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.008 3.068 5.458 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.976 5.179 3.129 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.484 5.044 6.569 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -9.945 7.630 3.245 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.458 7.495 6.686 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.186 8.796 5.025 1.00 0.00 H new ATOM 492 N GLU B 27 -7.946 2.393 3.754 1.00 0.00 N ATOM 493 CA GLU B 27 -7.215 1.909 2.597 1.00 0.00 C ATOM 494 C GLU B 27 -7.042 0.405 2.664 1.00 0.00 C ATOM 495 O GLU B 27 -6.341 -0.196 1.853 1.00 0.00 O ATOM 496 CB GLU B 27 -5.868 2.600 2.491 1.00 0.00 C ATOM 497 CG GLU B 27 -5.783 3.493 1.278 1.00 0.00 C ATOM 498 CD GLU B 27 -4.587 3.168 0.408 1.00 0.00 C ATOM 499 OE1 GLU B 27 -4.120 2.010 0.447 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.117 4.071 -0.317 1.00 0.00 O ATOM 0 H GLU B 27 -7.367 2.830 4.471 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.792 2.145 1.703 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.693 3.192 3.389 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.079 1.850 2.445 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.695 3.392 0.690 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.724 4.533 1.599 1.00 0.00 H new ATOM 507 N GLU B 28 -7.712 -0.194 3.631 1.00 0.00 N ATOM 508 CA GLU B 28 -7.682 -1.629 3.817 1.00 0.00 C ATOM 509 C GLU B 28 -9.103 -2.162 3.714 1.00 0.00 C ATOM 510 O GLU B 28 -9.353 -3.361 3.845 1.00 0.00 O ATOM 511 CB GLU B 28 -7.061 -1.970 5.170 1.00 0.00 C ATOM 512 CG GLU B 28 -5.542 -1.915 5.157 1.00 0.00 C ATOM 513 CD GLU B 28 -4.916 -3.224 4.715 1.00 0.00 C ATOM 514 OE1 GLU B 28 -4.994 -4.208 5.481 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.349 -3.265 3.603 1.00 0.00 O ATOM 0 H GLU B 28 -8.291 0.302 4.308 1.00 0.00 H new ATOM 0 HA GLU B 28 -7.069 -2.096 3.046 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -7.438 -1.276 5.922 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.380 -2.968 5.469 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.216 -1.117 4.490 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.182 -1.663 6.155 1.00 0.00 H new ATOM 522 N GLU B 29 -10.029 -1.234 3.475 1.00 0.00 N ATOM 523 CA GLU B 29 -11.443 -1.554 3.344 1.00 0.00 C ATOM 524 C GLU B 29 -11.974 -1.138 1.973 1.00 0.00 C ATOM 525 O GLU B 29 -12.309 -1.982 1.143 1.00 0.00 O ATOM 526 CB GLU B 29 -12.242 -0.846 4.441 1.00 0.00 C ATOM 527 CG GLU B 29 -12.007 -1.416 5.830 1.00 0.00 C ATOM 528 CD GLU B 29 -13.285 -1.909 6.480 1.00 0.00 C ATOM 529 OE1 GLU B 29 -14.251 -1.122 6.563 1.00 0.00 O ATOM 530 OE2 GLU B 29 -13.319 -3.082 6.907 1.00 0.00 O ATOM 0 H GLU B 29 -9.817 -0.242 3.368 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.558 -2.633 3.446 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -11.981 0.212 4.443 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.304 -0.912 4.205 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.295 -2.239 5.766 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -11.554 -0.651 6.461 1.00 0.00 H new ATOM 537 N ARG B 30 -12.062 0.174 1.754 1.00 0.00 N ATOM 538 CA ARG B 30 -12.571 0.713 0.493 1.00 0.00 C ATOM 539 C ARG B 30 -11.540 1.598 -0.207 1.00 0.00 C ATOM 540 O ARG B 30 -11.412 1.558 -1.431 1.00 0.00 O ATOM 541 CB ARG B 30 -13.857 1.504 0.755 1.00 0.00 C ATOM 542 CG ARG B 30 -13.785 2.962 0.333 1.00 0.00 C ATOM 543 CD ARG B 30 -14.611 3.850 1.249 1.00 0.00 C ATOM 544 NE ARG B 30 -15.921 3.273 1.540 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.320 2.924 2.760 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.514 3.090 3.800 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.528 2.408 2.939 1.00 0.00 N ATOM 0 H ARG B 30 -11.787 0.883 2.434 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.782 -0.126 -0.171 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.680 1.024 0.226 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -14.090 1.456 1.819 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -12.747 3.294 0.343 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -14.142 3.063 -0.692 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -14.071 4.010 2.182 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -14.741 4.827 0.785 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.567 3.130 0.763 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.584 3.487 3.666 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -15.824 2.821 4.734 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.151 2.279 2.142 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -17.835 2.140 3.874 1.00 0.00 H new ATOM 561 N ALA B 31 -10.825 2.410 0.571 1.00 0.00 N ATOM 562 CA ALA B 31 -9.822 3.321 0.019 1.00 0.00 C ATOM 563 C ALA B 31 -8.706 2.583 -0.704 1.00 0.00 C ATOM 564 O ALA B 31 -7.715 3.189 -1.100 1.00 0.00 O ATOM 565 CB ALA B 31 -9.224 4.191 1.105 1.00 0.00 C ATOM 0 H ALA B 31 -10.921 2.456 1.585 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.342 3.947 -0.707 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.481 4.859 0.668 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -10.012 4.781 1.574 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.748 3.560 1.856 1.00 0.00 H new ATOM 571 N ARG B 32 -8.867 1.284 -0.886 1.00 0.00 N ATOM 572 CA ARG B 32 -7.864 0.490 -1.575 1.00 0.00 C ATOM 573 C ARG B 32 -8.383 0.041 -2.917 1.00 0.00 C ATOM 574 O ARG B 32 -7.691 0.143 -3.927 1.00 0.00 O ATOM 575 CB ARG B 32 -7.481 -0.728 -0.757 1.00 0.00 C ATOM 576 CG ARG B 32 -6.032 -1.132 -0.930 1.00 0.00 C ATOM 577 CD ARG B 32 -5.741 -1.429 -2.386 1.00 0.00 C ATOM 578 NE ARG B 32 -6.090 -2.801 -2.747 1.00 0.00 N ATOM 579 CZ ARG B 32 -5.245 -3.656 -3.315 1.00 0.00 C ATOM 580 NH1 ARG B 32 -3.998 -3.289 -3.580 1.00 0.00 N ATOM 581 NH2 ARG B 32 -5.647 -4.884 -3.618 1.00 0.00 N ATOM 0 H ARG B 32 -9.680 0.757 -0.567 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.982 1.115 -1.714 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.671 -0.524 0.297 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -8.121 -1.564 -1.041 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.380 -0.333 -0.577 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.817 -2.011 -0.322 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -6.299 -0.736 -3.016 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.683 -1.260 -2.586 1.00 0.00 H new ATOM 0 HE ARG B 32 -7.038 -3.122 -2.552 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -3.683 -2.347 -3.348 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.354 -3.949 -4.016 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -6.604 -5.172 -3.415 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -4.999 -5.540 -4.054 1.00 0.00 H new ATOM 595 N ALA B 33 -9.608 -0.449 -2.929 1.00 0.00 N ATOM 596 CA ALA B 33 -10.214 -0.891 -4.168 1.00 0.00 C ATOM 597 C ALA B 33 -10.170 0.247 -5.176 1.00 0.00 C ATOM 598 O ALA B 33 -10.317 0.045 -6.381 1.00 0.00 O ATOM 599 CB ALA B 33 -11.619 -1.378 -3.913 1.00 0.00 C ATOM 0 H ALA B 33 -10.197 -0.550 -2.103 1.00 0.00 H new ATOM 0 HA ALA B 33 -9.658 -1.731 -4.584 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -12.066 -1.708 -4.851 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -11.593 -2.211 -3.210 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.214 -0.567 -3.493 1.00 0.00 H new ATOM 605 N LYS B 34 -9.898 1.442 -4.652 1.00 0.00 N ATOM 606 CA LYS B 34 -9.746 2.634 -5.468 1.00 0.00 C ATOM 607 C LYS B 34 -8.631 2.369 -6.458 1.00 0.00 C ATOM 608 O LYS B 34 -8.731 2.658 -7.651 1.00 0.00 O ATOM 609 CB LYS B 34 -9.389 3.825 -4.570 1.00 0.00 C ATOM 610 CG LYS B 34 -10.113 3.804 -3.241 1.00 0.00 C ATOM 611 CD LYS B 34 -11.616 3.899 -3.424 1.00 0.00 C ATOM 612 CE LYS B 34 -12.085 5.345 -3.482 1.00 0.00 C ATOM 613 NZ LYS B 34 -13.006 5.585 -4.626 1.00 0.00 N ATOM 0 H LYS B 34 -9.778 1.605 -3.652 1.00 0.00 H new ATOM 0 HA LYS B 34 -10.670 2.868 -5.996 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -8.314 3.828 -4.391 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -9.628 4.751 -5.093 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -9.868 2.886 -2.707 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -9.768 4.634 -2.624 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -11.904 3.386 -4.341 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -12.116 3.387 -2.602 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -12.590 5.600 -2.550 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -11.221 6.004 -3.568 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -13.302 6.582 -4.630 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -12.517 5.366 -5.517 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -13.843 4.975 -4.531 1.00 0.00 H new ATOM 627 N TRP B 35 -7.580 1.770 -5.920 1.00 0.00 N ATOM 628 CA TRP B 35 -6.409 1.382 -6.683 1.00 0.00 C ATOM 629 C TRP B 35 -6.691 0.067 -7.396 1.00 0.00 C ATOM 630 O TRP B 35 -6.887 0.032 -8.611 1.00 0.00 O ATOM 631 CB TRP B 35 -5.220 1.207 -5.741 1.00 0.00 C ATOM 632 CG TRP B 35 -5.310 2.049 -4.516 1.00 0.00 C ATOM 633 CD1 TRP B 35 -5.043 1.643 -3.250 1.00 0.00 C ATOM 634 CD2 TRP B 35 -5.711 3.422 -4.426 1.00 0.00 C ATOM 635 NE1 TRP B 35 -5.251 2.668 -2.377 1.00 0.00 N ATOM 636 CE2 TRP B 35 -5.656 3.770 -3.071 1.00 0.00 C ATOM 637 CE3 TRP B 35 -6.107 4.388 -5.354 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -5.983 5.034 -2.613 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -6.435 5.651 -4.899 1.00 0.00 C ATOM 640 CH2 TRP B 35 -6.371 5.965 -3.535 1.00 0.00 C ATOM 0 H TRP B 35 -7.518 1.538 -4.929 1.00 0.00 H new ATOM 0 HA TRP B 35 -6.177 2.155 -7.416 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -5.148 0.159 -5.449 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -4.302 1.453 -6.276 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -4.714 0.652 -2.974 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -5.124 2.619 -1.366 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -6.156 4.152 -6.407 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.933 5.277 -1.562 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -6.745 6.407 -5.605 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -6.633 6.960 -3.207 1.00 0.00 H new ATOM 651 N ASP B 36 -6.736 -1.004 -6.602 1.00 0.00 N ATOM 652 CA ASP B 36 -7.024 -2.344 -7.099 1.00 0.00 C ATOM 653 C ASP B 36 -6.424 -2.580 -8.484 1.00 0.00 C ATOM 654 O ASP B 36 -7.186 -2.543 -9.474 1.00 0.00 O ATOM 655 CB ASP B 36 -8.537 -2.556 -7.125 1.00 0.00 C ATOM 656 CG ASP B 36 -8.941 -3.928 -6.625 1.00 0.00 C ATOM 657 OD1 ASP B 36 -8.398 -4.367 -5.589 1.00 0.00 O ATOM 658 OD2 ASP B 36 -9.802 -4.564 -7.268 1.00 0.00 O ATOM 659 OXT ASP B 36 -5.198 -2.799 -8.567 1.00 0.00 O ATOM 0 H ASP B 36 -6.573 -0.963 -5.596 1.00 0.00 H new ATOM 0 HA ASP B 36 -6.562 -3.067 -6.426 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -9.018 -1.794 -6.512 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -8.902 -2.422 -8.144 1.00 0.00 H new TER 664 ASP B 36