USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=5 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 -109:sc= -9.93! (180deg=-15.1!) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0.643 (180deg=0.459) USER MOD Single : A 3 LYS NZ :NH3+ 153:sc= -0.263 (180deg=-1.16) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0223 X(o=-0.022,f=0) USER MOD Single : B 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 THR OG1 : rot 83:sc= -6.99 USER MOD Single : B 18 HIS : no HD1:sc= -3.97! C(o=-4!,f=-7.4!) USER MOD Single : B 21 LYS NZ :NH3+ 150:sc= -0.294 (180deg=-1.2!) USER MOD Single : B 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.365 -5.084 9.143 1.00 0.00 N ATOM 2 CA MET A 1 13.445 -3.918 9.180 1.00 0.00 C ATOM 3 C MET A 1 12.555 -3.953 10.421 1.00 0.00 C ATOM 4 O MET A 1 12.965 -4.443 11.474 1.00 0.00 O ATOM 5 CB MET A 1 12.604 -3.909 7.907 1.00 0.00 C ATOM 6 CG MET A 1 12.647 -5.205 7.118 1.00 0.00 C ATOM 7 SD MET A 1 11.876 -6.581 7.995 1.00 0.00 S ATOM 8 CE MET A 1 10.411 -5.790 8.652 1.00 0.00 C ATOM 0 H1 MET A 1 15.036 -4.972 8.356 1.00 0.00 H new ATOM 0 H2 MET A 1 14.890 -5.141 10.039 1.00 0.00 H new ATOM 0 H3 MET A 1 13.815 -5.956 9.008 1.00 0.00 H new ATOM 0 HA MET A 1 14.033 -3.002 9.234 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.569 -3.693 8.171 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.946 -3.096 7.266 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.143 -5.061 6.162 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.684 -5.456 6.896 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.511 -5.679 9.732 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.293 -4.807 8.196 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.536 -6.401 8.429 1.00 0.00 H new ATOM 20 N TRP A 2 11.345 -3.417 10.298 1.00 0.00 N ATOM 21 CA TRP A 2 10.407 -3.368 11.418 1.00 0.00 C ATOM 22 C TRP A 2 9.112 -4.114 11.100 1.00 0.00 C ATOM 23 O TRP A 2 8.851 -5.186 11.648 1.00 0.00 O ATOM 24 CB TRP A 2 10.095 -1.906 11.766 1.00 0.00 C ATOM 25 CG TRP A 2 10.943 -0.945 11.009 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.056 -0.274 11.426 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.726 -0.571 9.666 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.543 0.500 10.394 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.733 0.327 9.299 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.759 -0.927 8.742 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.794 0.875 8.023 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.814 -0.391 7.486 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.827 0.503 7.131 1.00 0.00 C ATOM 0 H TRP A 2 10.989 -3.009 9.433 1.00 0.00 H new ATOM 0 HA TRP A 2 10.874 -3.860 12.271 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.045 -1.702 11.556 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.242 -1.751 12.835 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.489 -0.339 12.413 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.367 1.100 10.437 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.973 -1.618 9.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.575 1.568 7.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.064 -0.662 6.758 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.847 0.909 6.130 1.00 0.00 H new ATOM 44 N LYS A 3 8.293 -3.527 10.230 1.00 0.00 N ATOM 45 CA LYS A 3 7.011 -4.121 9.859 1.00 0.00 C ATOM 46 C LYS A 3 6.897 -4.382 8.363 1.00 0.00 C ATOM 47 O LYS A 3 6.186 -5.292 7.949 1.00 0.00 O ATOM 48 CB LYS A 3 5.867 -3.212 10.307 1.00 0.00 C ATOM 49 CG LYS A 3 5.919 -1.816 9.704 1.00 0.00 C ATOM 50 CD LYS A 3 6.959 -0.951 10.377 1.00 0.00 C ATOM 51 CE LYS A 3 6.915 0.475 9.864 1.00 0.00 C ATOM 52 NZ LYS A 3 7.437 1.443 10.868 1.00 0.00 N ATOM 0 H LYS A 3 8.495 -2.640 9.769 1.00 0.00 H new ATOM 0 HA LYS A 3 6.948 -5.085 10.364 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.919 -3.678 10.039 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.886 -3.129 11.394 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.141 -1.888 8.639 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.940 -1.344 9.795 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.795 -0.956 11.455 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.950 -1.370 10.203 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.502 0.550 8.949 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.889 0.737 9.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.818 2.278 10.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.666 1.735 11.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.192 0.993 11.424 1.00 0.00 H new ATOM 66 N VAL A 4 7.578 -3.566 7.568 1.00 0.00 N ATOM 67 CA VAL A 4 7.547 -3.675 6.106 1.00 0.00 C ATOM 68 C VAL A 4 7.514 -5.117 5.638 1.00 0.00 C ATOM 69 O VAL A 4 6.748 -5.455 4.740 1.00 0.00 O ATOM 70 CB VAL A 4 8.770 -2.992 5.481 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.992 -3.284 6.304 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.998 -3.442 4.052 1.00 0.00 C ATOM 0 H VAL A 4 8.168 -2.809 7.913 1.00 0.00 H new ATOM 0 HA VAL A 4 6.631 -3.179 5.783 1.00 0.00 H new ATOM 0 HB VAL A 4 8.579 -1.919 5.467 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.858 -2.797 5.856 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.847 -2.907 7.317 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.159 -4.361 6.338 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.873 -2.935 3.646 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.161 -4.520 4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.124 -3.196 3.449 1.00 0.00 H new ATOM 82 N GLY A 5 8.350 -5.955 6.243 1.00 0.00 N ATOM 83 CA GLY A 5 8.401 -7.353 5.867 1.00 0.00 C ATOM 84 C GLY A 5 7.053 -7.857 5.441 1.00 0.00 C ATOM 85 O GLY A 5 6.922 -8.544 4.428 1.00 0.00 O ATOM 0 H GLY A 5 8.994 -5.689 6.988 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.114 -7.486 5.054 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.763 -7.944 6.708 1.00 0.00 H new ATOM 89 N PHE A 6 6.043 -7.483 6.206 1.00 0.00 N ATOM 90 CA PHE A 6 4.698 -7.858 5.905 1.00 0.00 C ATOM 91 C PHE A 6 3.841 -6.625 5.706 1.00 0.00 C ATOM 92 O PHE A 6 2.693 -6.725 5.295 1.00 0.00 O ATOM 93 CB PHE A 6 4.130 -8.695 7.021 1.00 0.00 C ATOM 94 CG PHE A 6 5.170 -9.316 7.912 1.00 0.00 C ATOM 95 CD1 PHE A 6 5.862 -10.446 7.508 1.00 0.00 C ATOM 96 CD2 PHE A 6 5.457 -8.765 9.151 1.00 0.00 C ATOM 97 CE1 PHE A 6 6.820 -11.016 8.324 1.00 0.00 C ATOM 98 CE2 PHE A 6 6.415 -9.331 9.971 1.00 0.00 C ATOM 99 CZ PHE A 6 7.097 -10.457 9.556 1.00 0.00 C ATOM 0 H PHE A 6 6.144 -6.914 7.046 1.00 0.00 H new ATOM 0 HA PHE A 6 4.699 -8.442 4.985 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.471 -8.074 7.628 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.516 -9.486 6.591 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.650 -10.886 6.545 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.926 -7.884 9.479 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.352 -11.898 7.999 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.630 -8.893 10.935 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.847 -10.901 10.194 1.00 0.00 H new ATOM 109 N PHE A 7 4.403 -5.462 6.023 1.00 0.00 N ATOM 110 CA PHE A 7 3.673 -4.211 5.903 1.00 0.00 C ATOM 111 C PHE A 7 3.644 -3.683 4.482 1.00 0.00 C ATOM 112 O PHE A 7 2.613 -3.198 4.016 1.00 0.00 O ATOM 113 CB PHE A 7 4.281 -3.171 6.830 1.00 0.00 C ATOM 114 CG PHE A 7 3.389 -2.825 7.980 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.827 -3.819 8.760 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.108 -1.506 8.272 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.994 -3.501 9.816 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.280 -1.177 9.327 1.00 0.00 C ATOM 119 CZ PHE A 7 1.720 -2.176 10.099 1.00 0.00 C ATOM 0 H PHE A 7 5.359 -5.363 6.364 1.00 0.00 H new ATOM 0 HA PHE A 7 2.641 -4.412 6.189 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.231 -3.544 7.213 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.499 -2.267 6.261 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.041 -4.855 8.542 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.541 -0.722 7.668 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.559 -4.285 10.418 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.071 -0.141 9.548 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.069 -1.922 10.923 1.00 0.00 H new ATOM 129 N LYS A 8 4.770 -3.780 3.799 1.00 0.00 N ATOM 130 CA LYS A 8 4.868 -3.313 2.428 1.00 0.00 C ATOM 131 C LYS A 8 3.739 -3.908 1.602 1.00 0.00 C ATOM 132 O LYS A 8 3.302 -3.339 0.604 1.00 0.00 O ATOM 133 CB LYS A 8 6.209 -3.735 1.838 1.00 0.00 C ATOM 134 CG LYS A 8 6.321 -5.236 1.685 1.00 0.00 C ATOM 135 CD LYS A 8 7.694 -5.747 2.064 1.00 0.00 C ATOM 136 CE LYS A 8 7.858 -7.203 1.670 1.00 0.00 C ATOM 137 NZ LYS A 8 8.919 -7.387 0.641 1.00 0.00 N ATOM 0 H LYS A 8 5.631 -4.179 4.172 1.00 0.00 H new ATOM 0 HA LYS A 8 4.792 -2.226 2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.341 -3.262 0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.015 -3.376 2.479 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.570 -5.720 2.309 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.104 -5.512 0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.459 -5.145 1.573 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.843 -5.638 3.138 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.104 -7.792 2.554 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.911 -7.584 1.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.998 -8.396 0.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.673 -6.846 -0.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.828 -7.048 1.015 1.00 0.00 H new ATOM 151 N ARG A 9 3.277 -5.071 2.038 1.00 0.00 N ATOM 152 CA ARG A 9 2.205 -5.770 1.360 1.00 0.00 C ATOM 153 C ARG A 9 0.880 -5.576 2.096 1.00 0.00 C ATOM 154 O ARG A 9 -0.162 -5.365 1.475 1.00 0.00 O ATOM 155 CB ARG A 9 2.523 -7.263 1.269 1.00 0.00 C ATOM 156 CG ARG A 9 4.009 -7.578 1.228 1.00 0.00 C ATOM 157 CD ARG A 9 4.460 -8.281 2.499 1.00 0.00 C ATOM 158 NE ARG A 9 4.124 -9.702 2.488 1.00 0.00 N ATOM 159 CZ ARG A 9 4.935 -10.650 2.029 1.00 0.00 C ATOM 160 NH1 ARG A 9 6.124 -10.330 1.536 1.00 0.00 N ATOM 161 NH2 ARG A 9 4.555 -11.920 2.059 1.00 0.00 N ATOM 0 H ARG A 9 3.634 -5.550 2.865 1.00 0.00 H new ATOM 0 HA ARG A 9 2.114 -5.356 0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.078 -7.771 2.124 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.051 -7.671 0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.226 -8.208 0.365 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.575 -6.655 1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.538 -8.164 2.615 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.993 -7.805 3.361 1.00 0.00 H new ATOM 0 HE ARG A 9 3.214 -9.983 2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.419 -9.354 1.508 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.744 -11.060 1.185 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.640 -12.170 2.434 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.178 -12.647 1.707 1.00 0.00 H new ATOM 175 N ASN A 10 0.932 -5.664 3.424 1.00 0.00 N ATOM 176 CA ASN A 10 -0.260 -5.513 4.253 1.00 0.00 C ATOM 177 C ASN A 10 -0.754 -4.071 4.267 1.00 0.00 C ATOM 178 O ASN A 10 -1.697 -3.719 3.557 1.00 0.00 O ATOM 179 CB ASN A 10 0.016 -5.971 5.673 1.00 0.00 C ATOM 180 CG ASN A 10 -1.128 -6.780 6.258 1.00 0.00 C ATOM 181 OD1 ASN A 10 -0.950 -7.936 6.643 1.00 0.00 O ATOM 182 ND2 ASN A 10 -2.307 -6.175 6.327 1.00 0.00 N ATOM 0 H ASN A 10 1.789 -5.839 3.949 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.039 -6.138 3.817 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.925 -6.572 5.687 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.200 -5.100 6.303 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.112 -6.669 6.711 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.408 -5.216 5.996 1.00 0.00 H new ATOM 189 N ARG A 11 -0.113 -3.245 5.090 1.00 0.00 N ATOM 190 CA ARG A 11 -0.480 -1.841 5.216 1.00 0.00 C ATOM 191 C ARG A 11 -0.393 -1.124 3.875 1.00 0.00 C ATOM 192 O ARG A 11 -1.427 -1.039 3.179 1.00 0.00 O ATOM 193 CB ARG A 11 0.423 -1.155 6.236 1.00 0.00 C ATOM 194 CG ARG A 11 -0.320 -0.236 7.196 1.00 0.00 C ATOM 195 CD ARG A 11 -1.306 -1.004 8.064 1.00 0.00 C ATOM 196 NE ARG A 11 -0.886 -2.385 8.285 1.00 0.00 N ATOM 197 CZ ARG A 11 -1.717 -3.365 8.632 1.00 0.00 C ATOM 198 NH1 ARG A 11 -3.007 -3.114 8.811 1.00 0.00 N ATOM 199 NH2 ARG A 11 -1.257 -4.597 8.802 1.00 0.00 N ATOM 200 OXT ARG A 11 0.710 -0.652 3.531 1.00 0.00 O ATOM 0 H ARG A 11 0.668 -3.528 5.682 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.514 -1.791 5.558 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.949 -1.917 6.811 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.179 -0.576 5.706 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.398 0.282 7.832 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.853 0.528 6.629 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.411 -0.500 9.025 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.288 -0.996 7.590 1.00 0.00 H new ATOM 0 HE ARG A 11 0.101 -2.612 8.167 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.365 -2.168 8.683 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.641 -3.867 9.077 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.265 -4.794 8.667 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.895 -5.347 9.068 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 9.939 0.734 0.784 1.00 0.00 N ATOM 216 CA LYS B 12 8.843 0.451 1.746 1.00 0.00 C ATOM 217 C LYS B 12 8.311 1.735 2.369 1.00 0.00 C ATOM 218 O LYS B 12 7.167 1.788 2.819 1.00 0.00 O ATOM 219 CB LYS B 12 9.372 -0.485 2.836 1.00 0.00 C ATOM 220 CG LYS B 12 10.051 0.232 3.993 1.00 0.00 C ATOM 221 CD LYS B 12 11.340 0.917 3.560 1.00 0.00 C ATOM 222 CE LYS B 12 12.274 -0.047 2.849 1.00 0.00 C ATOM 223 NZ LYS B 12 13.041 -0.891 3.808 1.00 0.00 N ATOM 0 HA LYS B 12 8.018 -0.023 1.214 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.544 -1.077 3.225 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.080 -1.183 2.389 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.369 0.973 4.411 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.269 -0.484 4.786 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.105 1.751 2.899 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.842 1.334 4.433 1.00 0.00 H new ATOM 0 HE2 LYS B 12 11.695 -0.688 2.184 1.00 0.00 H new ATOM 0 HE3 LYS B 12 12.969 0.515 2.225 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.666 -1.534 3.281 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 13.613 -0.281 4.426 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.380 -1.447 4.387 1.00 0.00 H new ATOM 239 N LEU B 13 9.141 2.774 2.388 1.00 0.00 N ATOM 240 CA LEU B 13 8.732 4.052 2.955 1.00 0.00 C ATOM 241 C LEU B 13 7.801 4.787 1.999 1.00 0.00 C ATOM 242 O LEU B 13 7.769 6.017 1.957 1.00 0.00 O ATOM 243 CB LEU B 13 9.948 4.919 3.285 1.00 0.00 C ATOM 244 CG LEU B 13 9.916 5.563 4.672 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.900 4.873 5.605 1.00 0.00 C ATOM 246 CD2 LEU B 13 10.217 7.051 4.576 1.00 0.00 C ATOM 0 H LEU B 13 10.092 2.756 2.020 1.00 0.00 H new ATOM 0 HA LEU B 13 8.194 3.853 3.882 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.846 4.307 3.204 1.00 0.00 H new ATOM 0 HB3 LEU B 13 10.030 5.706 2.536 1.00 0.00 H new ATOM 0 HG LEU B 13 8.914 5.443 5.085 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.863 5.345 6.587 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.635 3.820 5.699 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.908 4.959 5.199 1.00 0.00 H new ATOM 0 HD21 LEU B 13 10.190 7.493 5.572 1.00 0.00 H new ATOM 0 HD22 LEU B 13 11.206 7.195 4.142 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.471 7.533 3.945 1.00 0.00 H new ATOM 258 N LEU B 14 7.038 4.009 1.244 1.00 0.00 N ATOM 259 CA LEU B 14 6.084 4.538 0.287 1.00 0.00 C ATOM 260 C LEU B 14 4.754 3.806 0.439 1.00 0.00 C ATOM 261 O LEU B 14 3.686 4.389 0.263 1.00 0.00 O ATOM 262 CB LEU B 14 6.626 4.393 -1.141 1.00 0.00 C ATOM 263 CG LEU B 14 5.593 4.021 -2.208 1.00 0.00 C ATOM 264 CD1 LEU B 14 4.706 5.214 -2.534 1.00 0.00 C ATOM 265 CD2 LEU B 14 6.289 3.512 -3.462 1.00 0.00 C ATOM 0 H LEU B 14 7.065 2.990 1.280 1.00 0.00 H new ATOM 0 HA LEU B 14 5.927 5.599 0.481 1.00 0.00 H new ATOM 0 HB2 LEU B 14 7.096 5.333 -1.429 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.408 3.634 -1.138 1.00 0.00 H new ATOM 0 HG LEU B 14 4.961 3.224 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU B 14 3.979 4.930 -3.294 1.00 0.00 H new ATOM 0 HD12 LEU B 14 4.183 5.535 -1.633 1.00 0.00 H new ATOM 0 HD13 LEU B 14 5.321 6.033 -2.908 1.00 0.00 H new ATOM 0 HD21 LEU B 14 5.542 3.251 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU B 14 6.943 4.290 -3.856 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.881 2.630 -3.217 1.00 0.00 H new ATOM 277 N ILE B 15 4.833 2.520 0.770 1.00 0.00 N ATOM 278 CA ILE B 15 3.641 1.704 0.953 1.00 0.00 C ATOM 279 C ILE B 15 3.585 1.090 2.362 1.00 0.00 C ATOM 280 O ILE B 15 2.551 1.136 3.026 1.00 0.00 O ATOM 281 CB ILE B 15 3.558 0.603 -0.142 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.099 0.250 -0.470 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.343 -0.647 0.241 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.197 0.152 0.739 1.00 0.00 C ATOM 0 H ILE B 15 5.711 2.022 0.917 1.00 0.00 H new ATOM 0 HA ILE B 15 2.773 2.355 0.850 1.00 0.00 H new ATOM 0 HB ILE B 15 4.019 1.016 -1.039 1.00 0.00 H new ATOM 0 HG12 ILE B 15 1.698 1.004 -1.148 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.078 -0.701 -1.003 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.256 -1.389 -0.553 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.392 -0.388 0.383 1.00 0.00 H new ATOM 0 HG23 ILE B 15 3.942 -1.059 1.167 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.186 -0.100 0.419 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.570 -0.623 1.409 1.00 0.00 H new ATOM 0 HD13 ILE B 15 1.184 1.108 1.262 1.00 0.00 H new ATOM 296 N THR B 16 4.696 0.513 2.805 1.00 0.00 N ATOM 297 CA THR B 16 4.774 -0.121 4.122 1.00 0.00 C ATOM 298 C THR B 16 4.249 0.783 5.230 1.00 0.00 C ATOM 299 O THR B 16 3.285 0.462 5.924 1.00 0.00 O ATOM 300 CB THR B 16 6.232 -0.482 4.440 1.00 0.00 C ATOM 301 OG1 THR B 16 6.574 -1.741 3.907 1.00 0.00 O ATOM 302 CG2 THR B 16 6.540 -0.519 5.924 1.00 0.00 C ATOM 0 H THR B 16 5.563 0.470 2.269 1.00 0.00 H new ATOM 0 HA THR B 16 4.151 -1.015 4.083 1.00 0.00 H new ATOM 0 HB THR B 16 6.819 0.314 3.981 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.817 -1.641 2.963 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.588 -0.781 6.072 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.346 0.461 6.360 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.908 -1.264 6.408 1.00 0.00 H new ATOM 310 N ILE B 17 4.955 1.879 5.418 1.00 0.00 N ATOM 311 CA ILE B 17 4.670 2.837 6.473 1.00 0.00 C ATOM 312 C ILE B 17 4.044 4.118 5.945 1.00 0.00 C ATOM 313 O ILE B 17 3.138 4.684 6.558 1.00 0.00 O ATOM 314 CB ILE B 17 6.001 3.192 7.145 1.00 0.00 C ATOM 315 CG1 ILE B 17 5.858 4.389 8.083 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.027 3.468 6.057 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.299 4.018 9.434 1.00 0.00 C ATOM 0 H ILE B 17 5.753 2.135 4.837 1.00 0.00 H new ATOM 0 HA ILE B 17 3.959 2.385 7.164 1.00 0.00 H new ATOM 0 HB ILE B 17 6.329 2.355 7.761 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.833 4.857 8.216 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.209 5.131 7.619 1.00 0.00 H new ATOM 0 HG21 ILE B 17 7.983 3.723 6.515 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.147 2.580 5.436 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.687 4.299 5.439 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.222 4.911 10.054 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.310 3.576 9.310 1.00 0.00 H new ATOM 0 HD13 ILE B 17 5.960 3.298 9.916 1.00 0.00 H new ATOM 329 N HIS B 18 4.567 4.584 4.825 1.00 0.00 N ATOM 330 CA HIS B 18 4.113 5.816 4.212 1.00 0.00 C ATOM 331 C HIS B 18 2.611 5.794 3.947 1.00 0.00 C ATOM 332 O HIS B 18 1.984 6.839 3.797 1.00 0.00 O ATOM 333 CB HIS B 18 4.883 6.035 2.910 1.00 0.00 C ATOM 334 CG HIS B 18 4.215 6.968 1.956 1.00 0.00 C ATOM 335 ND1 HIS B 18 3.021 6.663 1.362 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.572 8.189 1.492 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.659 7.653 0.565 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.584 8.594 0.626 1.00 0.00 N ATOM 0 H HIS B 18 5.318 4.118 4.316 1.00 0.00 H new ATOM 0 HA HIS B 18 4.304 6.640 4.900 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.874 6.423 3.147 1.00 0.00 H new ATOM 0 HB3 HIS B 18 5.027 5.072 2.419 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.464 8.740 1.753 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.761 7.687 -0.034 1.00 0.00 H new ATOM 0 HE2 HIS B 18 3.568 9.476 0.115 1.00 0.00 H new ATOM 347 N ASP B 19 2.040 4.605 3.876 1.00 0.00 N ATOM 348 CA ASP B 19 0.617 4.474 3.612 1.00 0.00 C ATOM 349 C ASP B 19 -0.212 4.914 4.812 1.00 0.00 C ATOM 350 O ASP B 19 -1.279 5.503 4.651 1.00 0.00 O ATOM 351 CB ASP B 19 0.294 3.044 3.215 1.00 0.00 C ATOM 352 CG ASP B 19 -1.198 2.772 3.157 1.00 0.00 C ATOM 353 OD1 ASP B 19 -1.941 3.641 2.656 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.622 1.689 3.613 1.00 0.00 O ATOM 0 H ASP B 19 2.535 3.721 3.996 1.00 0.00 H new ATOM 0 HA ASP B 19 0.357 5.132 2.783 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.735 2.834 2.241 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.756 2.361 3.928 1.00 0.00 H new ATOM 359 N ARG B 20 0.291 4.654 6.015 1.00 0.00 N ATOM 360 CA ARG B 20 -0.413 5.062 7.225 1.00 0.00 C ATOM 361 C ARG B 20 -0.451 6.581 7.302 1.00 0.00 C ATOM 362 O ARG B 20 -1.153 7.164 8.129 1.00 0.00 O ATOM 363 CB ARG B 20 0.270 4.484 8.469 1.00 0.00 C ATOM 364 CG ARG B 20 0.800 3.074 8.273 1.00 0.00 C ATOM 365 CD ARG B 20 1.515 2.561 9.514 1.00 0.00 C ATOM 366 NE ARG B 20 1.113 3.275 10.724 1.00 0.00 N ATOM 367 CZ ARG B 20 0.592 2.678 11.791 1.00 0.00 C ATOM 368 NH1 ARG B 20 0.384 1.368 11.786 1.00 0.00 N ATOM 369 NH2 ARG B 20 0.271 3.390 12.863 1.00 0.00 N ATOM 0 H ARG B 20 1.173 4.168 6.177 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.432 4.677 7.188 1.00 0.00 H new ATOM 0 HB2 ARG B 20 1.095 5.136 8.756 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.440 4.484 9.296 1.00 0.00 H new ATOM 0 HG2 ARG B 20 -0.026 2.406 8.027 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.486 3.058 7.426 1.00 0.00 H new ATOM 0 HD2 ARG B 20 1.307 1.498 9.637 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.592 2.661 9.377 1.00 0.00 H new ATOM 0 HE ARG B 20 1.239 4.287 10.751 1.00 0.00 H new ATOM 0 HH11 ARG B 20 0.624 0.817 10.962 1.00 0.00 H new ATOM 0 HH12 ARG B 20 -0.016 0.912 12.606 1.00 0.00 H new ATOM 0 HH21 ARG B 20 0.424 4.398 12.870 1.00 0.00 H new ATOM 0 HH22 ARG B 20 -0.129 2.929 13.680 1.00 0.00 H new ATOM 383 N LYS B 21 0.314 7.210 6.416 1.00 0.00 N ATOM 384 CA LYS B 21 0.396 8.660 6.339 1.00 0.00 C ATOM 385 C LYS B 21 -0.841 9.240 5.675 1.00 0.00 C ATOM 386 O LYS B 21 -1.540 10.076 6.247 1.00 0.00 O ATOM 387 CB LYS B 21 1.621 9.055 5.524 1.00 0.00 C ATOM 388 CG LYS B 21 2.925 8.686 6.192 1.00 0.00 C ATOM 389 CD LYS B 21 4.116 9.041 5.318 1.00 0.00 C ATOM 390 CE LYS B 21 4.613 10.451 5.596 1.00 0.00 C ATOM 391 NZ LYS B 21 4.969 10.642 7.030 1.00 0.00 N ATOM 0 H LYS B 21 0.895 6.726 5.731 1.00 0.00 H new ATOM 0 HA LYS B 21 0.470 9.053 7.353 1.00 0.00 H new ATOM 0 HB2 LYS B 21 1.571 8.572 4.548 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.602 10.131 5.349 1.00 0.00 H new ATOM 0 HG2 LYS B 21 3.006 9.205 7.147 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.936 7.618 6.407 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.922 8.329 5.494 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.837 8.953 4.268 1.00 0.00 H new ATOM 0 HE2 LYS B 21 5.485 10.658 4.975 1.00 0.00 H new ATOM 0 HE3 LYS B 21 3.843 11.169 5.314 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 5.729 11.348 7.108 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 4.134 10.973 7.554 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 5.294 9.739 7.430 1.00 0.00 H new ATOM 405 N GLU B 22 -1.080 8.793 4.448 1.00 0.00 N ATOM 406 CA GLU B 22 -2.211 9.257 3.656 1.00 0.00 C ATOM 407 C GLU B 22 -3.542 8.951 4.331 1.00 0.00 C ATOM 408 O GLU B 22 -3.852 9.476 5.400 1.00 0.00 O ATOM 409 CB GLU B 22 -2.191 8.615 2.265 1.00 0.00 C ATOM 410 CG GLU B 22 -1.669 7.186 2.253 1.00 0.00 C ATOM 411 CD GLU B 22 -1.867 6.504 0.913 1.00 0.00 C ATOM 412 OE1 GLU B 22 -2.647 7.025 0.089 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.241 5.447 0.688 1.00 0.00 O ATOM 0 H GLU B 22 -0.497 8.101 3.976 1.00 0.00 H new ATOM 0 HA GLU B 22 -2.114 10.339 3.565 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -3.201 8.626 1.856 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -1.573 9.223 1.604 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.608 7.189 2.502 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -2.177 6.611 3.028 1.00 0.00 H new ATOM 420 N PHE B 23 -4.333 8.114 3.675 1.00 0.00 N ATOM 421 CA PHE B 23 -5.640 7.744 4.170 1.00 0.00 C ATOM 422 C PHE B 23 -5.741 6.234 4.375 1.00 0.00 C ATOM 423 O PHE B 23 -6.707 5.603 3.942 1.00 0.00 O ATOM 424 CB PHE B 23 -6.687 8.223 3.171 1.00 0.00 C ATOM 425 CG PHE B 23 -7.481 9.405 3.651 1.00 0.00 C ATOM 426 CD1 PHE B 23 -6.939 10.681 3.611 1.00 0.00 C ATOM 427 CD2 PHE B 23 -8.767 9.244 4.139 1.00 0.00 C ATOM 428 CE1 PHE B 23 -7.663 11.772 4.050 1.00 0.00 C ATOM 429 CE2 PHE B 23 -9.498 10.332 4.580 1.00 0.00 C ATOM 430 CZ PHE B 23 -8.945 11.598 4.535 1.00 0.00 C ATOM 0 H PHE B 23 -4.083 7.677 2.788 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.809 8.214 5.139 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.192 8.484 2.236 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.370 7.402 2.952 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -5.938 10.823 3.232 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -9.204 8.257 4.176 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -7.228 12.760 4.014 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -10.500 10.193 4.959 1.00 0.00 H new ATOM 0 HZ PHE B 23 -9.514 12.449 4.878 1.00 0.00 H new ATOM 440 N ALA B 24 -4.737 5.658 5.032 1.00 0.00 N ATOM 441 CA ALA B 24 -4.715 4.223 5.286 1.00 0.00 C ATOM 442 C ALA B 24 -5.809 3.812 6.262 1.00 0.00 C ATOM 443 O ALA B 24 -6.003 2.622 6.516 1.00 0.00 O ATOM 444 CB ALA B 24 -3.357 3.784 5.804 1.00 0.00 C ATOM 0 H ALA B 24 -3.930 6.164 5.397 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.904 3.723 4.336 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.367 2.709 5.986 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.592 4.020 5.064 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.136 4.307 6.734 1.00 0.00 H new ATOM 450 N LYS B 25 -6.525 4.796 6.801 1.00 0.00 N ATOM 451 CA LYS B 25 -7.607 4.520 7.739 1.00 0.00 C ATOM 452 C LYS B 25 -8.543 3.470 7.154 1.00 0.00 C ATOM 453 O LYS B 25 -8.790 2.431 7.768 1.00 0.00 O ATOM 454 CB LYS B 25 -8.385 5.799 8.062 1.00 0.00 C ATOM 455 CG LYS B 25 -8.436 6.793 6.913 1.00 0.00 C ATOM 456 CD LYS B 25 -7.422 7.914 7.095 1.00 0.00 C ATOM 457 CE LYS B 25 -7.724 8.746 8.333 1.00 0.00 C ATOM 458 NZ LYS B 25 -7.195 10.134 8.213 1.00 0.00 N ATOM 0 H LYS B 25 -6.376 5.786 6.605 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.175 4.140 8.665 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.403 5.532 8.345 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -7.930 6.281 8.927 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -8.241 6.275 5.974 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.438 7.216 6.842 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.421 7.490 7.176 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -7.426 8.556 6.214 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -8.802 8.781 8.493 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -7.287 8.266 9.209 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -7.421 10.668 9.076 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -6.163 10.103 8.086 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -7.631 10.602 7.393 1.00 0.00 H new ATOM 472 N PHE B 26 -9.039 3.742 5.951 1.00 0.00 N ATOM 473 CA PHE B 26 -9.924 2.812 5.264 1.00 0.00 C ATOM 474 C PHE B 26 -9.336 2.405 3.925 1.00 0.00 C ATOM 475 O PHE B 26 -10.054 2.016 3.006 1.00 0.00 O ATOM 476 CB PHE B 26 -11.332 3.401 5.103 1.00 0.00 C ATOM 477 CG PHE B 26 -11.452 4.501 4.082 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.680 5.649 4.174 1.00 0.00 C ATOM 479 CD2 PHE B 26 -12.353 4.389 3.035 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.806 6.660 3.240 1.00 0.00 C ATOM 481 CE2 PHE B 26 -12.480 5.397 2.098 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.706 6.535 2.202 1.00 0.00 C ATOM 0 H PHE B 26 -8.842 4.599 5.433 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.016 1.915 5.876 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -12.016 2.597 4.830 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.661 3.785 6.069 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.973 5.754 4.984 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.964 3.502 2.950 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -10.199 7.549 3.323 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -13.184 5.294 1.285 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.805 7.325 1.473 1.00 0.00 H new ATOM 492 N GLU B 27 -8.014 2.484 3.837 1.00 0.00 N ATOM 493 CA GLU B 27 -7.303 2.116 2.626 1.00 0.00 C ATOM 494 C GLU B 27 -6.968 0.638 2.626 1.00 0.00 C ATOM 495 O GLU B 27 -6.142 0.173 1.842 1.00 0.00 O ATOM 496 CB GLU B 27 -6.032 2.938 2.495 1.00 0.00 C ATOM 497 CG GLU B 27 -6.079 3.906 1.341 1.00 0.00 C ATOM 498 CD GLU B 27 -4.833 3.840 0.484 1.00 0.00 C ATOM 499 OE1 GLU B 27 -4.268 2.736 0.340 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.421 4.895 -0.045 1.00 0.00 O ATOM 0 H GLU B 27 -7.412 2.802 4.597 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.950 2.322 1.773 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.865 3.490 3.420 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.183 2.267 2.366 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.952 3.691 0.725 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -6.200 4.919 1.724 1.00 0.00 H new ATOM 507 N GLU B 28 -7.621 -0.093 3.508 1.00 0.00 N ATOM 508 CA GLU B 28 -7.415 -1.524 3.616 1.00 0.00 C ATOM 509 C GLU B 28 -8.732 -2.244 3.367 1.00 0.00 C ATOM 510 O GLU B 28 -8.797 -3.474 3.351 1.00 0.00 O ATOM 511 CB GLU B 28 -6.844 -1.868 4.991 1.00 0.00 C ATOM 512 CG GLU B 28 -5.353 -1.601 5.099 1.00 0.00 C ATOM 513 CD GLU B 28 -4.515 -2.774 4.635 1.00 0.00 C ATOM 514 OE1 GLU B 28 -4.641 -3.164 3.455 1.00 0.00 O ATOM 515 OE2 GLU B 28 -3.733 -3.307 5.451 1.00 0.00 O ATOM 0 H GLU B 28 -8.304 0.284 4.165 1.00 0.00 H new ATOM 0 HA GLU B 28 -6.696 -1.852 2.865 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -7.367 -1.288 5.751 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.035 -2.920 5.205 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.101 -0.722 4.505 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.104 -1.368 6.134 1.00 0.00 H new ATOM 522 N GLU B 29 -9.781 -1.451 3.162 1.00 0.00 N ATOM 523 CA GLU B 29 -11.110 -1.978 2.901 1.00 0.00 C ATOM 524 C GLU B 29 -11.637 -1.488 1.553 1.00 0.00 C ATOM 525 O GLU B 29 -11.885 -2.284 0.647 1.00 0.00 O ATOM 526 CB GLU B 29 -12.072 -1.564 4.016 1.00 0.00 C ATOM 527 CG GLU B 29 -11.518 -1.796 5.413 1.00 0.00 C ATOM 528 CD GLU B 29 -11.763 -3.208 5.908 1.00 0.00 C ATOM 529 OE1 GLU B 29 -12.853 -3.461 6.463 1.00 0.00 O ATOM 530 OE2 GLU B 29 -10.866 -4.059 5.740 1.00 0.00 O ATOM 0 H GLU B 29 -9.731 -0.432 3.173 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.042 -3.065 2.871 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.316 -0.508 3.901 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.003 -2.120 3.906 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -10.447 -1.595 5.413 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -11.975 -1.088 6.104 1.00 0.00 H new ATOM 537 N ARG B 30 -11.821 -0.173 1.434 1.00 0.00 N ATOM 538 CA ARG B 30 -12.337 0.421 0.201 1.00 0.00 C ATOM 539 C ARG B 30 -11.364 1.429 -0.407 1.00 0.00 C ATOM 540 O ARG B 30 -11.121 1.409 -1.612 1.00 0.00 O ATOM 541 CB ARG B 30 -13.684 1.101 0.471 1.00 0.00 C ATOM 542 CG ARG B 30 -13.850 2.449 -0.219 1.00 0.00 C ATOM 543 CD ARG B 30 -14.800 3.352 0.545 1.00 0.00 C ATOM 544 NE ARG B 30 -16.178 2.868 0.492 1.00 0.00 N ATOM 545 CZ ARG B 30 -17.167 3.376 1.221 1.00 0.00 C ATOM 546 NH1 ARG B 30 -16.932 4.380 2.056 1.00 0.00 N ATOM 547 NH2 ARG B 30 -18.392 2.880 1.115 1.00 0.00 N ATOM 0 H ARG B 30 -11.621 0.499 2.174 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.466 -0.387 -0.519 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.485 0.437 0.146 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.800 1.238 1.546 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -12.878 2.935 -0.309 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -14.226 2.297 -1.231 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -14.479 3.419 1.585 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -14.754 4.359 0.132 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.393 2.097 -0.140 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -15.991 4.764 2.140 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -17.693 4.768 2.614 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.576 2.108 0.474 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -19.150 3.270 1.675 1.00 0.00 H new ATOM 561 N ALA B 31 -10.838 2.330 0.425 1.00 0.00 N ATOM 562 CA ALA B 31 -9.918 3.370 -0.042 1.00 0.00 C ATOM 563 C ALA B 31 -8.720 2.803 -0.791 1.00 0.00 C ATOM 564 O ALA B 31 -7.862 3.553 -1.250 1.00 0.00 O ATOM 565 CB ALA B 31 -9.430 4.222 1.111 1.00 0.00 C ATOM 0 H ALA B 31 -11.033 2.361 1.426 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.488 3.985 -0.738 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.749 4.986 0.736 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -10.281 4.701 1.595 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.908 3.593 1.833 1.00 0.00 H new ATOM 571 N ARG B 32 -8.662 1.490 -0.925 1.00 0.00 N ATOM 572 CA ARG B 32 -7.566 0.857 -1.636 1.00 0.00 C ATOM 573 C ARG B 32 -8.010 0.410 -3.005 1.00 0.00 C ATOM 574 O ARG B 32 -7.337 0.665 -4.001 1.00 0.00 O ATOM 575 CB ARG B 32 -7.041 -0.343 -0.869 1.00 0.00 C ATOM 576 CG ARG B 32 -5.547 -0.545 -1.028 1.00 0.00 C ATOM 577 CD ARG B 32 -5.176 -0.621 -2.495 1.00 0.00 C ATOM 578 NE ARG B 32 -5.205 -1.990 -3.002 1.00 0.00 N ATOM 579 CZ ARG B 32 -4.340 -2.935 -2.640 1.00 0.00 C ATOM 580 NH1 ARG B 32 -3.373 -2.661 -1.773 1.00 0.00 N ATOM 581 NH2 ARG B 32 -4.441 -4.156 -3.146 1.00 0.00 N ATOM 0 H ARG B 32 -9.358 0.844 -0.553 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.769 1.594 -1.734 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.274 -0.221 0.189 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -7.561 -1.239 -1.208 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.010 0.276 -0.553 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.242 -1.461 -0.522 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -5.865 -0.006 -3.074 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.179 -0.204 -2.638 1.00 0.00 H new ATOM 0 HE ARG B 32 -5.932 -2.237 -3.674 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -3.290 -1.723 -1.381 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.713 -3.388 -1.499 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -5.182 -4.372 -3.813 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -3.778 -4.880 -2.868 1.00 0.00 H new ATOM 595 N ALA B 33 -9.148 -0.258 -3.059 1.00 0.00 N ATOM 596 CA ALA B 33 -9.667 -0.724 -4.326 1.00 0.00 C ATOM 597 C ALA B 33 -9.842 0.452 -5.272 1.00 0.00 C ATOM 598 O ALA B 33 -10.012 0.281 -6.480 1.00 0.00 O ATOM 599 CB ALA B 33 -10.948 -1.494 -4.124 1.00 0.00 C ATOM 0 H ALA B 33 -9.723 -0.487 -2.248 1.00 0.00 H new ATOM 0 HA ALA B 33 -8.955 -1.412 -4.781 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -11.323 -1.836 -5.089 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -10.758 -2.355 -3.483 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -11.690 -0.849 -3.655 1.00 0.00 H new ATOM 605 N LYS B 34 -9.731 1.650 -4.707 1.00 0.00 N ATOM 606 CA LYS B 34 -9.804 2.877 -5.480 1.00 0.00 C ATOM 607 C LYS B 34 -8.663 2.855 -6.477 1.00 0.00 C ATOM 608 O LYS B 34 -8.798 3.248 -7.635 1.00 0.00 O ATOM 609 CB LYS B 34 -9.670 4.086 -4.546 1.00 0.00 C ATOM 610 CG LYS B 34 -10.405 3.911 -3.234 1.00 0.00 C ATOM 611 CD LYS B 34 -11.877 3.616 -3.455 1.00 0.00 C ATOM 612 CE LYS B 34 -12.690 4.890 -3.613 1.00 0.00 C ATOM 613 NZ LYS B 34 -14.077 4.609 -4.072 1.00 0.00 N ATOM 0 H LYS B 34 -9.589 1.794 -3.707 1.00 0.00 H new ATOM 0 HA LYS B 34 -10.760 2.953 -5.999 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -8.614 4.264 -4.342 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -10.051 4.973 -5.053 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -9.951 3.098 -2.667 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -10.300 4.815 -2.634 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -11.994 2.997 -4.345 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -12.263 3.041 -2.613 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -12.723 5.420 -2.661 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -12.197 5.549 -4.328 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -14.599 5.503 -4.168 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -14.047 4.126 -4.992 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -14.556 4.001 -3.377 1.00 0.00 H new ATOM 627 N TRP B 35 -7.543 2.353 -5.982 1.00 0.00 N ATOM 628 CA TRP B 35 -6.326 2.205 -6.758 1.00 0.00 C ATOM 629 C TRP B 35 -6.415 0.959 -7.629 1.00 0.00 C ATOM 630 O TRP B 35 -5.920 0.932 -8.757 1.00 0.00 O ATOM 631 CB TRP B 35 -5.135 2.080 -5.807 1.00 0.00 C ATOM 632 CG TRP B 35 -5.270 2.892 -4.561 1.00 0.00 C ATOM 633 CD1 TRP B 35 -4.848 2.526 -3.323 1.00 0.00 C ATOM 634 CD2 TRP B 35 -5.878 4.184 -4.411 1.00 0.00 C ATOM 635 NE1 TRP B 35 -5.139 3.503 -2.417 1.00 0.00 N ATOM 636 CE2 TRP B 35 -5.772 4.529 -3.054 1.00 0.00 C ATOM 637 CE3 TRP B 35 -6.498 5.083 -5.284 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -6.258 5.721 -2.547 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -6.984 6.274 -4.778 1.00 0.00 C ATOM 640 CH2 TRP B 35 -6.863 6.584 -3.418 1.00 0.00 C ATOM 0 H TRP B 35 -7.454 2.033 -5.017 1.00 0.00 H new ATOM 0 HA TRP B 35 -6.196 3.078 -7.398 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -5.008 1.032 -5.535 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -4.230 2.385 -6.332 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -4.353 1.595 -3.090 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.918 3.471 -1.422 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -6.595 4.851 -6.334 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -6.163 5.962 -1.498 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -7.465 6.977 -5.442 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -7.254 7.521 -3.051 1.00 0.00 H new ATOM 651 N ASP B 36 -7.054 -0.070 -7.078 1.00 0.00 N ATOM 652 CA ASP B 36 -7.232 -1.342 -7.766 1.00 0.00 C ATOM 653 C ASP B 36 -7.770 -1.139 -9.180 1.00 0.00 C ATOM 654 O ASP B 36 -8.965 -0.806 -9.316 1.00 0.00 O ATOM 655 CB ASP B 36 -8.185 -2.227 -6.967 1.00 0.00 C ATOM 656 CG ASP B 36 -7.547 -3.540 -6.553 1.00 0.00 C ATOM 657 OD1 ASP B 36 -6.400 -3.511 -6.057 1.00 0.00 O ATOM 658 OD2 ASP B 36 -8.193 -4.595 -6.727 1.00 0.00 O ATOM 659 OXT ASP B 36 -6.990 -1.316 -10.139 1.00 0.00 O ATOM 0 H ASP B 36 -7.462 -0.044 -6.143 1.00 0.00 H new ATOM 0 HA ASP B 36 -6.259 -1.827 -7.845 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -8.515 -1.690 -6.077 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -9.074 -2.431 -7.564 1.00 0.00 H new TER 664 ASP B 36