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 -106:sc= -9.75! (180deg=-14.8!) USER MOD Single : A 1 MET N :NH3+ -174:sc= 0.578 (180deg=0.202) USER MOD Single : A 3 LYS NZ :NH3+ 166:sc= -0.131 (180deg=-0.422) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0038 X(o=-0.0038,f=-0.25) USER MOD Single : B 12 LYS NZ :NH3+ -165:sc= -0.0984 (180deg=-0.399) USER MOD Single : B 16 THR OG1 : rot 83:sc= -7.42! USER MOD Single : B 18 HIS : no HD1:sc= -3.69! C(o=-3.7!,f=-6.4!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 15.212 -4.336 7.402 1.00 0.00 N ATOM 2 CA MET A 1 14.258 -3.204 7.530 1.00 0.00 C ATOM 3 C MET A 1 13.659 -3.136 8.935 1.00 0.00 C ATOM 4 O MET A 1 14.313 -3.501 9.914 1.00 0.00 O ATOM 5 CB MET A 1 13.162 -3.357 6.478 1.00 0.00 C ATOM 6 CG MET A 1 13.149 -4.704 5.775 1.00 0.00 C ATOM 7 SD MET A 1 12.625 -6.053 6.853 1.00 0.00 S ATOM 8 CE MET A 1 11.310 -5.266 7.782 1.00 0.00 C ATOM 0 H1 MET A 1 15.677 -4.295 6.473 1.00 0.00 H new ATOM 0 H2 MET A 1 15.930 -4.271 8.151 1.00 0.00 H new ATOM 0 H3 MET A 1 14.698 -5.235 7.492 1.00 0.00 H new ATOM 0 HA MET A 1 14.793 -2.269 7.365 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.194 -3.200 6.954 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.281 -2.572 5.731 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.482 -4.653 4.915 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.147 -4.918 5.392 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.655 -5.057 8.795 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.028 -4.333 7.295 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.446 -5.929 7.823 1.00 0.00 H new ATOM 20 N TRP A 2 12.424 -2.647 9.035 1.00 0.00 N ATOM 21 CA TRP A 2 11.754 -2.509 10.328 1.00 0.00 C ATOM 22 C TRP A 2 10.451 -3.310 10.385 1.00 0.00 C ATOM 23 O TRP A 2 10.377 -4.344 11.049 1.00 0.00 O ATOM 24 CB TRP A 2 11.460 -1.027 10.603 1.00 0.00 C ATOM 25 CG TRP A 2 12.055 -0.123 9.582 1.00 0.00 C ATOM 26 CD1 TRP A 2 13.186 0.637 9.667 1.00 0.00 C ATOM 27 CD2 TRP A 2 11.517 0.092 8.296 1.00 0.00 C ATOM 28 NE1 TRP A 2 13.375 1.315 8.482 1.00 0.00 N ATOM 29 CE2 TRP A 2 12.352 0.989 7.624 1.00 0.00 C ATOM 30 CE3 TRP A 2 10.394 -0.405 7.657 1.00 0.00 C ATOM 31 CZ2 TRP A 2 12.089 1.399 6.323 1.00 0.00 C ATOM 32 CZ3 TRP A 2 10.130 -0.004 6.377 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.974 0.888 5.716 1.00 0.00 C ATOM 0 H TRP A 2 11.867 -2.340 8.237 1.00 0.00 H new ATOM 0 HA TRP A 2 12.423 -2.906 11.092 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.381 -0.875 10.632 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.846 -0.761 11.587 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.833 0.698 10.530 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.145 1.952 8.276 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.737 -1.098 8.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.739 2.093 5.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.255 -0.384 5.870 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.743 1.182 4.703 1.00 0.00 H new ATOM 44 N LYS A 3 9.419 -2.806 9.711 1.00 0.00 N ATOM 45 CA LYS A 3 8.107 -3.451 9.710 1.00 0.00 C ATOM 46 C LYS A 3 7.647 -3.843 8.311 1.00 0.00 C ATOM 47 O LYS A 3 6.832 -4.750 8.163 1.00 0.00 O ATOM 48 CB LYS A 3 7.075 -2.523 10.349 1.00 0.00 C ATOM 49 CG LYS A 3 6.909 -1.196 9.624 1.00 0.00 C ATOM 50 CD LYS A 3 8.049 -0.247 9.904 1.00 0.00 C ATOM 51 CE LYS A 3 7.849 1.078 9.192 1.00 0.00 C ATOM 52 NZ LYS A 3 8.560 2.192 9.877 1.00 0.00 N ATOM 0 H LYS A 3 9.466 -1.951 9.157 1.00 0.00 H new ATOM 0 HA LYS A 3 8.200 -4.370 10.289 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.112 -3.032 10.379 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.365 -2.328 11.381 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.843 -1.376 8.551 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.970 -0.733 9.928 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.129 -0.077 10.978 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.988 -0.698 9.582 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.207 0.996 8.166 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.784 1.305 9.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.600 3.018 9.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.051 2.445 10.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.527 1.892 10.116 1.00 0.00 H new ATOM 66 N VAL A 4 8.158 -3.149 7.301 1.00 0.00 N ATOM 67 CA VAL A 4 7.795 -3.407 5.906 1.00 0.00 C ATOM 68 C VAL A 4 7.640 -4.888 5.628 1.00 0.00 C ATOM 69 O VAL A 4 6.689 -5.291 4.967 1.00 0.00 O ATOM 70 CB VAL A 4 8.843 -2.830 4.947 1.00 0.00 C ATOM 71 CG1 VAL A 4 10.222 -3.055 5.494 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.745 -3.442 3.565 1.00 0.00 C ATOM 0 H VAL A 4 8.833 -2.394 7.421 1.00 0.00 H new ATOM 0 HA VAL A 4 6.836 -2.915 5.740 1.00 0.00 H new ATOM 0 HB VAL A 4 8.647 -1.762 4.858 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.959 -2.641 4.805 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.314 -2.563 6.462 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.396 -4.124 5.613 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.506 -3.004 2.919 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.901 -4.519 3.632 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.757 -3.244 3.149 1.00 0.00 H new ATOM 82 N GLY A 5 8.571 -5.689 6.136 1.00 0.00 N ATOM 83 CA GLY A 5 8.510 -7.122 5.928 1.00 0.00 C ATOM 84 C GLY A 5 7.088 -7.604 5.875 1.00 0.00 C ATOM 85 O GLY A 5 6.716 -8.382 4.998 1.00 0.00 O ATOM 0 H GLY A 5 9.367 -5.370 6.688 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.019 -7.379 4.999 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.040 -7.632 6.733 1.00 0.00 H new ATOM 89 N PHE A 6 6.282 -7.106 6.799 1.00 0.00 N ATOM 90 CA PHE A 6 4.891 -7.445 6.841 1.00 0.00 C ATOM 91 C PHE A 6 4.039 -6.208 6.646 1.00 0.00 C ATOM 92 O PHE A 6 2.828 -6.306 6.510 1.00 0.00 O ATOM 93 CB PHE A 6 4.532 -8.102 8.149 1.00 0.00 C ATOM 94 CG PHE A 6 5.677 -8.794 8.838 1.00 0.00 C ATOM 95 CD1 PHE A 6 6.280 -9.902 8.263 1.00 0.00 C ATOM 96 CD2 PHE A 6 6.145 -8.340 10.061 1.00 0.00 C ATOM 97 CE1 PHE A 6 7.327 -10.545 8.896 1.00 0.00 C ATOM 98 CE2 PHE A 6 7.193 -8.980 10.699 1.00 0.00 C ATOM 99 CZ PHE A 6 7.785 -10.083 10.115 1.00 0.00 C ATOM 0 H PHE A 6 6.582 -6.461 7.530 1.00 0.00 H new ATOM 0 HA PHE A 6 4.697 -8.149 6.032 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.125 -7.346 8.820 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.740 -8.829 7.970 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.928 -10.267 7.310 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.687 -7.477 10.521 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.787 -11.408 8.438 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.548 -8.617 11.653 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.604 -10.583 10.610 1.00 0.00 H new ATOM 109 N PHE A 7 4.675 -5.041 6.647 1.00 0.00 N ATOM 110 CA PHE A 7 3.954 -3.787 6.484 1.00 0.00 C ATOM 111 C PHE A 7 3.588 -3.525 5.041 1.00 0.00 C ATOM 112 O PHE A 7 2.473 -3.101 4.739 1.00 0.00 O ATOM 113 CB PHE A 7 4.778 -2.638 7.035 1.00 0.00 C ATOM 114 CG PHE A 7 4.175 -2.022 8.257 1.00 0.00 C ATOM 115 CD1 PHE A 7 3.694 -2.818 9.281 1.00 0.00 C ATOM 116 CD2 PHE A 7 4.090 -0.649 8.379 1.00 0.00 C ATOM 117 CE1 PHE A 7 3.136 -2.251 10.410 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.535 -0.073 9.502 1.00 0.00 C ATOM 119 CZ PHE A 7 3.056 -0.875 10.521 1.00 0.00 C ATOM 0 H PHE A 7 5.684 -4.939 6.758 1.00 0.00 H new ATOM 0 HA PHE A 7 3.023 -3.868 7.045 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.780 -2.997 7.272 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.887 -1.874 6.265 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.755 -3.893 9.197 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.463 -0.019 7.585 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.763 -2.881 11.204 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.475 1.002 9.585 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.620 -0.428 11.402 1.00 0.00 H new ATOM 129 N LYS A 8 4.524 -3.792 4.158 1.00 0.00 N ATOM 130 CA LYS A 8 4.314 -3.605 2.737 1.00 0.00 C ATOM 131 C LYS A 8 3.020 -4.280 2.316 1.00 0.00 C ATOM 132 O LYS A 8 2.323 -3.826 1.412 1.00 0.00 O ATOM 133 CB LYS A 8 5.458 -4.252 1.991 1.00 0.00 C ATOM 134 CG LYS A 8 5.479 -5.746 2.214 1.00 0.00 C ATOM 135 CD LYS A 8 6.879 -6.268 2.394 1.00 0.00 C ATOM 136 CE LYS A 8 7.519 -6.500 1.043 1.00 0.00 C ATOM 137 NZ LYS A 8 8.328 -7.749 1.017 1.00 0.00 N ATOM 0 H LYS A 8 5.450 -4.144 4.402 1.00 0.00 H new ATOM 0 HA LYS A 8 4.261 -2.540 2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.366 -4.042 0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.402 -3.819 2.321 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.885 -5.990 3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.012 -6.246 1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.471 -5.556 2.969 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.860 -7.198 2.962 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.744 -6.554 0.279 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.155 -5.651 0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.749 -7.870 0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.084 -7.688 1.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.717 -8.563 1.231 1.00 0.00 H new ATOM 151 N ARG A 9 2.725 -5.390 2.978 1.00 0.00 N ATOM 152 CA ARG A 9 1.535 -6.157 2.684 1.00 0.00 C ATOM 153 C ARG A 9 0.397 -5.746 3.615 1.00 0.00 C ATOM 154 O ARG A 9 -0.719 -5.467 3.174 1.00 0.00 O ATOM 155 CB ARG A 9 1.807 -7.654 2.848 1.00 0.00 C ATOM 156 CG ARG A 9 3.222 -8.073 2.483 1.00 0.00 C ATOM 157 CD ARG A 9 4.015 -8.467 3.718 1.00 0.00 C ATOM 158 NE ARG A 9 3.871 -9.887 4.028 1.00 0.00 N ATOM 159 CZ ARG A 9 3.017 -10.364 4.930 1.00 0.00 C ATOM 160 NH1 ARG A 9 2.236 -9.535 5.610 1.00 0.00 N ATOM 161 NH2 ARG A 9 2.941 -11.670 5.151 1.00 0.00 N ATOM 0 H ARG A 9 3.301 -5.777 3.726 1.00 0.00 H new ATOM 0 HA ARG A 9 1.249 -5.957 1.652 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.612 -7.936 3.883 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.104 -8.210 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.188 -8.911 1.787 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.726 -7.254 1.970 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.068 -8.234 3.562 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.680 -7.874 4.569 1.00 0.00 H new ATOM 0 HE ARG A 9 4.459 -10.551 3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.290 -8.530 5.442 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.582 -9.902 6.301 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.538 -12.311 4.629 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.285 -12.033 5.843 1.00 0.00 H new ATOM 175 N ASN A 10 0.699 -5.724 4.912 1.00 0.00 N ATOM 176 CA ASN A 10 -0.276 -5.362 5.935 1.00 0.00 C ATOM 177 C ASN A 10 -0.630 -3.885 5.880 1.00 0.00 C ATOM 178 O ASN A 10 -1.587 -3.483 5.219 1.00 0.00 O ATOM 179 CB ASN A 10 0.247 -5.714 7.316 1.00 0.00 C ATOM 180 CG ASN A 10 -0.814 -6.346 8.196 1.00 0.00 C ATOM 181 OD1 ASN A 10 -1.811 -5.711 8.539 1.00 0.00 O ATOM 182 ND2 ASN A 10 -0.603 -7.604 8.565 1.00 0.00 N ATOM 0 H ASN A 10 1.622 -5.955 5.280 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.182 -5.934 5.735 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.089 -6.400 7.218 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.625 -4.812 7.798 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.282 -8.083 9.157 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.238 -8.092 8.257 1.00 0.00 H new ATOM 189 N ARG A 11 0.150 -3.089 6.592 1.00 0.00 N ATOM 190 CA ARG A 11 -0.062 -1.655 6.653 1.00 0.00 C ATOM 191 C ARG A 11 0.390 -0.970 5.374 1.00 0.00 C ATOM 192 O ARG A 11 0.746 0.222 5.444 1.00 0.00 O ATOM 193 CB ARG A 11 0.691 -1.094 7.843 1.00 0.00 C ATOM 194 CG ARG A 11 -0.201 -0.736 9.022 1.00 0.00 C ATOM 195 CD ARG A 11 -0.878 -1.966 9.607 1.00 0.00 C ATOM 196 NE ARG A 11 0.073 -3.042 9.875 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.197 -4.093 10.641 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.389 -4.214 11.211 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.723 -5.027 10.836 1.00 0.00 N ATOM 200 OXT ARG A 11 0.377 -1.626 4.313 1.00 0.00 O ATOM 0 H ARG A 11 0.944 -3.418 7.141 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.129 -1.465 6.765 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.432 -1.824 8.169 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.237 -0.204 7.529 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.394 -0.246 9.793 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.959 -0.021 8.702 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.387 -1.694 10.532 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.642 -2.322 8.916 1.00 0.00 H new ATOM 0 HE ARG A 11 0.998 -2.983 9.449 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.101 -3.499 11.061 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.594 -5.022 11.799 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.640 -4.939 10.398 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.514 -5.834 11.425 1.00 0.00 H new ATOM 215 N LYS B 12 8.826 0.424 -0.319 1.00 0.00 N ATOM 216 CA LYS B 12 7.962 0.190 0.868 1.00 0.00 C ATOM 217 C LYS B 12 7.446 1.504 1.438 1.00 0.00 C ATOM 218 O LYS B 12 6.411 1.540 2.100 1.00 0.00 O ATOM 219 CB LYS B 12 8.774 -0.568 1.925 1.00 0.00 C ATOM 220 CG LYS B 12 9.554 0.331 2.871 1.00 0.00 C ATOM 221 CD LYS B 12 10.634 1.121 2.145 1.00 0.00 C ATOM 222 CE LYS B 12 11.701 0.210 1.563 1.00 0.00 C ATOM 223 NZ LYS B 12 12.299 -0.681 2.595 1.00 0.00 N ATOM 0 HA LYS B 12 7.096 -0.401 0.570 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.097 -1.192 2.509 1.00 0.00 H new ATOM 0 HB3 LYS B 12 9.470 -1.238 1.421 1.00 0.00 H new ATOM 0 HG2 LYS B 12 8.869 1.021 3.363 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.012 -0.275 3.653 1.00 0.00 H new ATOM 0 HD2 LYS B 12 10.181 1.707 1.346 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.095 1.827 2.836 1.00 0.00 H new ATOM 0 HE2 LYS B 12 11.266 -0.397 0.769 1.00 0.00 H new ATOM 0 HE3 LYS B 12 12.485 0.815 1.108 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.179 -1.096 2.227 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.508 -0.129 3.451 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 11.628 -1.441 2.828 1.00 0.00 H new ATOM 239 N LEU B 13 8.171 2.586 1.178 1.00 0.00 N ATOM 240 CA LEU B 13 7.774 3.894 1.676 1.00 0.00 C ATOM 241 C LEU B 13 6.623 4.463 0.849 1.00 0.00 C ATOM 242 O LEU B 13 6.512 5.675 0.661 1.00 0.00 O ATOM 243 CB LEU B 13 8.961 4.858 1.681 1.00 0.00 C ATOM 244 CG LEU B 13 9.304 5.440 3.054 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.622 4.875 3.561 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.356 6.959 2.992 1.00 0.00 C ATOM 0 H LEU B 13 9.031 2.582 0.629 1.00 0.00 H new ATOM 0 HA LEU B 13 7.429 3.773 2.703 1.00 0.00 H new ATOM 0 HB2 LEU B 13 9.836 4.337 1.293 1.00 0.00 H new ATOM 0 HB3 LEU B 13 8.748 5.679 0.996 1.00 0.00 H new ATOM 0 HG LEU B 13 8.520 5.154 3.755 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.848 5.301 4.538 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.544 3.791 3.647 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.419 5.127 2.862 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.601 7.355 3.977 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.118 7.268 2.277 1.00 0.00 H new ATOM 0 HD23 LEU B 13 8.386 7.344 2.677 1.00 0.00 H new ATOM 258 N LEU B 14 5.763 3.568 0.378 1.00 0.00 N ATOM 259 CA LEU B 14 4.599 3.939 -0.412 1.00 0.00 C ATOM 260 C LEU B 14 3.387 3.150 0.075 1.00 0.00 C ATOM 261 O LEU B 14 2.262 3.651 0.076 1.00 0.00 O ATOM 262 CB LEU B 14 4.855 3.678 -1.901 1.00 0.00 C ATOM 263 CG LEU B 14 3.678 3.084 -2.677 1.00 0.00 C ATOM 264 CD1 LEU B 14 2.626 4.149 -2.954 1.00 0.00 C ATOM 265 CD2 LEU B 14 4.157 2.463 -3.976 1.00 0.00 C ATOM 0 H LEU B 14 5.855 2.564 0.534 1.00 0.00 H new ATOM 0 HA LEU B 14 4.404 5.004 -0.289 1.00 0.00 H new ATOM 0 HB2 LEU B 14 5.141 4.618 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU B 14 5.706 3.003 -1.993 1.00 0.00 H new ATOM 0 HG LEU B 14 3.225 2.303 -2.066 1.00 0.00 H new ATOM 0 HD11 LEU B 14 1.797 3.707 -3.507 1.00 0.00 H new ATOM 0 HD12 LEU B 14 2.259 4.552 -2.010 1.00 0.00 H new ATOM 0 HD13 LEU B 14 3.068 4.952 -3.544 1.00 0.00 H new ATOM 0 HD21 LEU B 14 3.307 2.045 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU B 14 4.636 3.226 -4.589 1.00 0.00 H new ATOM 0 HD23 LEU B 14 4.873 1.671 -3.758 1.00 0.00 H new ATOM 277 N ILE B 15 3.636 1.914 0.498 1.00 0.00 N ATOM 278 CA ILE B 15 2.583 1.043 1.003 1.00 0.00 C ATOM 279 C ILE B 15 2.869 0.618 2.443 1.00 0.00 C ATOM 280 O ILE B 15 2.030 0.777 3.324 1.00 0.00 O ATOM 281 CB ILE B 15 2.418 -0.215 0.117 1.00 0.00 C ATOM 282 CG1 ILE B 15 1.490 -1.246 0.771 1.00 0.00 C ATOM 283 CG2 ILE B 15 3.776 -0.846 -0.161 1.00 0.00 C ATOM 284 CD1 ILE B 15 0.268 -0.661 1.443 1.00 0.00 C ATOM 0 H ILE B 15 4.565 1.492 0.500 1.00 0.00 H new ATOM 0 HA ILE B 15 1.654 1.613 0.976 1.00 0.00 H new ATOM 0 HB ILE B 15 1.965 0.100 -0.823 1.00 0.00 H new ATOM 0 HG12 ILE B 15 1.165 -1.956 0.010 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.059 -1.810 1.510 1.00 0.00 H new ATOM 0 HG21 ILE B 15 3.646 -1.730 -0.785 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.412 -0.127 -0.678 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.244 -1.133 0.781 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -0.328 -1.464 1.877 1.00 0.00 H new ATOM 0 HD12 ILE B 15 0.579 0.026 2.230 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -0.329 -0.123 0.707 1.00 0.00 H new ATOM 296 N THR B 16 4.055 0.068 2.663 1.00 0.00 N ATOM 297 CA THR B 16 4.464 -0.393 3.986 1.00 0.00 C ATOM 298 C THR B 16 4.087 0.603 5.075 1.00 0.00 C ATOM 299 O THR B 16 3.221 0.349 5.908 1.00 0.00 O ATOM 300 CB THR B 16 5.985 -0.610 4.009 1.00 0.00 C ATOM 301 OG1 THR B 16 6.315 -1.917 3.605 1.00 0.00 O ATOM 302 CG2 THR B 16 6.624 -0.378 5.365 1.00 0.00 C ATOM 0 H THR B 16 4.757 -0.071 1.937 1.00 0.00 H new ATOM 0 HA THR B 16 3.942 -1.329 4.185 1.00 0.00 H new ATOM 0 HB THR B 16 6.377 0.134 3.315 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.334 -1.962 2.626 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.698 -0.552 5.296 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.442 0.649 5.682 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.192 -1.064 6.093 1.00 0.00 H new ATOM 310 N ILE B 17 4.799 1.709 5.071 1.00 0.00 N ATOM 311 CA ILE B 17 4.647 2.760 6.060 1.00 0.00 C ATOM 312 C ILE B 17 3.798 3.919 5.557 1.00 0.00 C ATOM 313 O ILE B 17 3.019 4.510 6.306 1.00 0.00 O ATOM 314 CB ILE B 17 6.047 3.296 6.388 1.00 0.00 C ATOM 315 CG1 ILE B 17 5.977 4.545 7.264 1.00 0.00 C ATOM 316 CG2 ILE B 17 6.772 3.581 5.081 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.719 4.235 8.719 1.00 0.00 C ATOM 0 H ILE B 17 5.512 1.909 4.370 1.00 0.00 H new ATOM 0 HA ILE B 17 4.146 2.338 6.931 1.00 0.00 H new ATOM 0 HB ILE B 17 6.597 2.547 6.958 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.914 5.096 7.177 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.187 5.198 6.892 1.00 0.00 H new ATOM 0 HG21 ILE B 17 7.770 3.963 5.294 1.00 0.00 H new ATOM 0 HG22 ILE B 17 6.852 2.661 4.501 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.214 4.323 4.510 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.681 5.164 9.288 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.768 3.710 8.816 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.521 3.606 9.105 1.00 0.00 H new ATOM 329 N HIS B 18 3.998 4.264 4.299 1.00 0.00 N ATOM 330 CA HIS B 18 3.307 5.380 3.685 1.00 0.00 C ATOM 331 C HIS B 18 1.786 5.195 3.675 1.00 0.00 C ATOM 332 O HIS B 18 1.040 6.174 3.635 1.00 0.00 O ATOM 333 CB HIS B 18 3.848 5.577 2.269 1.00 0.00 C ATOM 334 CG HIS B 18 3.028 6.489 1.421 1.00 0.00 C ATOM 335 ND1 HIS B 18 1.720 6.225 1.133 1.00 0.00 N ATOM 336 CD2 HIS B 18 3.331 7.648 0.791 1.00 0.00 C ATOM 337 CE1 HIS B 18 1.235 7.177 0.357 1.00 0.00 C ATOM 338 NE2 HIS B 18 2.194 8.057 0.135 1.00 0.00 N ATOM 0 H HIS B 18 4.643 3.779 3.676 1.00 0.00 H new ATOM 0 HA HIS B 18 3.497 6.272 4.281 1.00 0.00 H new ATOM 0 HB2 HIS B 18 4.862 5.972 2.332 1.00 0.00 H new ATOM 0 HB3 HIS B 18 3.914 4.605 1.779 1.00 0.00 H new ATOM 0 HD2 HIS B 18 4.285 8.155 0.802 1.00 0.00 H new ATOM 0 HE1 HIS B 18 0.228 7.227 -0.029 1.00 0.00 H new ATOM 0 HE2 HIS B 18 2.106 8.901 -0.430 1.00 0.00 H new ATOM 347 N ASP B 19 1.320 3.953 3.714 1.00 0.00 N ATOM 348 CA ASP B 19 -0.118 3.701 3.714 1.00 0.00 C ATOM 349 C ASP B 19 -0.757 4.293 4.966 1.00 0.00 C ATOM 350 O ASP B 19 -1.699 5.083 4.880 1.00 0.00 O ATOM 351 CB ASP B 19 -0.408 2.203 3.631 1.00 0.00 C ATOM 352 CG ASP B 19 -1.870 1.903 3.361 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.711 2.801 3.573 1.00 0.00 O ATOM 354 OD2 ASP B 19 -2.174 0.768 2.938 1.00 0.00 O ATOM 0 H ASP B 19 1.904 3.117 3.746 1.00 0.00 H new ATOM 0 HA ASP B 19 -0.549 4.182 2.836 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.201 1.763 2.841 1.00 0.00 H new ATOM 0 HB3 ASP B 19 -0.110 1.727 4.566 1.00 0.00 H new ATOM 359 N ARG B 20 -0.231 3.918 6.128 1.00 0.00 N ATOM 360 CA ARG B 20 -0.741 4.425 7.396 1.00 0.00 C ATOM 361 C ARG B 20 -0.286 5.861 7.614 1.00 0.00 C ATOM 362 O ARG B 20 -0.756 6.549 8.520 1.00 0.00 O ATOM 363 CB ARG B 20 -0.269 3.545 8.554 1.00 0.00 C ATOM 364 CG ARG B 20 1.198 3.157 8.466 1.00 0.00 C ATOM 365 CD ARG B 20 1.946 3.507 9.746 1.00 0.00 C ATOM 366 NE ARG B 20 1.337 2.888 10.921 1.00 0.00 N ATOM 367 CZ ARG B 20 0.536 3.533 11.764 1.00 0.00 C ATOM 368 NH1 ARG B 20 0.256 4.815 11.568 1.00 0.00 N ATOM 369 NH2 ARG B 20 0.017 2.898 12.806 1.00 0.00 N ATOM 0 H ARG B 20 0.548 3.265 6.217 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.830 4.402 7.361 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.441 4.072 9.493 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.875 2.639 8.581 1.00 0.00 H new ATOM 0 HG2 ARG B 20 1.282 2.087 8.276 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.661 3.668 7.622 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.983 3.182 9.661 1.00 0.00 H new ATOM 0 HD3 ARG B 20 1.961 4.589 9.873 1.00 0.00 H new ATOM 0 HE ARG B 20 1.538 1.905 11.105 1.00 0.00 H new ATOM 0 HH11 ARG B 20 0.655 5.308 10.769 1.00 0.00 H new ATOM 0 HH12 ARG B 20 -0.359 5.308 12.216 1.00 0.00 H new ATOM 0 HH21 ARG B 20 0.232 1.913 12.962 1.00 0.00 H new ATOM 0 HH22 ARG B 20 -0.597 3.394 13.452 1.00 0.00 H new ATOM 383 N LYS B 21 0.626 6.302 6.760 1.00 0.00 N ATOM 384 CA LYS B 21 1.161 7.655 6.818 1.00 0.00 C ATOM 385 C LYS B 21 0.047 8.684 6.697 1.00 0.00 C ATOM 386 O LYS B 21 0.129 9.774 7.263 1.00 0.00 O ATOM 387 CB LYS B 21 2.168 7.845 5.685 1.00 0.00 C ATOM 388 CG LYS B 21 1.951 9.115 4.888 1.00 0.00 C ATOM 389 CD LYS B 21 3.134 9.434 3.993 1.00 0.00 C ATOM 390 CE LYS B 21 3.969 10.570 4.559 1.00 0.00 C ATOM 391 NZ LYS B 21 5.257 10.728 3.830 1.00 0.00 N ATOM 0 H LYS B 21 1.016 5.733 6.008 1.00 0.00 H new ATOM 0 HA LYS B 21 1.653 7.799 7.780 1.00 0.00 H new ATOM 0 HB2 LYS B 21 3.175 7.856 6.103 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.111 6.989 5.012 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.053 9.012 4.279 1.00 0.00 H new ATOM 0 HG3 LYS B 21 1.779 9.947 5.571 1.00 0.00 H new ATOM 0 HD2 LYS B 21 3.755 8.546 3.879 1.00 0.00 H new ATOM 0 HD3 LYS B 21 2.777 9.703 2.999 1.00 0.00 H new ATOM 0 HE2 LYS B 21 3.403 11.500 4.502 1.00 0.00 H new ATOM 0 HE3 LYS B 21 4.169 10.383 5.614 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 5.797 11.513 4.246 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 5.809 9.850 3.905 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 5.066 10.932 2.828 1.00 0.00 H new ATOM 405 N GLU B 22 -0.978 8.341 5.930 1.00 0.00 N ATOM 406 CA GLU B 22 -2.090 9.247 5.704 1.00 0.00 C ATOM 407 C GLU B 22 -3.413 8.672 6.209 1.00 0.00 C ATOM 408 O GLU B 22 -3.726 8.764 7.396 1.00 0.00 O ATOM 409 CB GLU B 22 -2.186 9.574 4.214 1.00 0.00 C ATOM 410 CG GLU B 22 -1.913 8.376 3.318 1.00 0.00 C ATOM 411 CD GLU B 22 -2.738 8.405 2.048 1.00 0.00 C ATOM 412 OE1 GLU B 22 -3.973 8.570 2.145 1.00 0.00 O ATOM 413 OE2 GLU B 22 -2.150 8.260 0.955 1.00 0.00 O ATOM 0 H GLU B 22 -1.061 7.442 5.455 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.901 10.159 6.271 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -3.181 9.962 3.997 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -1.476 10.366 3.976 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.854 8.353 3.060 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -2.128 7.459 3.867 1.00 0.00 H new ATOM 420 N PHE B 23 -4.201 8.102 5.297 1.00 0.00 N ATOM 421 CA PHE B 23 -5.502 7.544 5.656 1.00 0.00 C ATOM 422 C PHE B 23 -5.614 6.058 5.315 1.00 0.00 C ATOM 423 O PHE B 23 -6.405 5.671 4.454 1.00 0.00 O ATOM 424 CB PHE B 23 -6.615 8.324 4.955 1.00 0.00 C ATOM 425 CG PHE B 23 -6.732 9.750 5.416 1.00 0.00 C ATOM 426 CD1 PHE B 23 -7.073 10.043 6.726 1.00 0.00 C ATOM 427 CD2 PHE B 23 -6.502 10.798 4.536 1.00 0.00 C ATOM 428 CE1 PHE B 23 -7.183 11.353 7.153 1.00 0.00 C ATOM 429 CE2 PHE B 23 -6.610 12.109 4.957 1.00 0.00 C ATOM 430 CZ PHE B 23 -6.952 12.387 6.267 1.00 0.00 C ATOM 0 H PHE B 23 -3.962 8.015 4.309 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.607 7.637 6.737 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.434 8.312 3.880 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.565 7.817 5.124 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -7.255 9.238 7.422 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -6.236 10.586 3.511 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -7.449 11.568 8.177 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -6.427 12.916 4.263 1.00 0.00 H new ATOM 0 HZ PHE B 23 -7.038 13.412 6.597 1.00 0.00 H new ATOM 440 N ALA B 24 -4.840 5.227 6.004 1.00 0.00 N ATOM 441 CA ALA B 24 -4.880 3.787 5.779 1.00 0.00 C ATOM 442 C ALA B 24 -6.197 3.198 6.274 1.00 0.00 C ATOM 443 O ALA B 24 -6.474 2.014 6.073 1.00 0.00 O ATOM 444 CB ALA B 24 -3.710 3.099 6.464 1.00 0.00 C ATOM 0 H ALA B 24 -4.179 5.525 6.721 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.803 3.615 4.705 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.762 2.026 6.282 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.774 3.490 6.065 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.754 3.287 7.537 1.00 0.00 H new ATOM 450 N LYS B 25 -7.001 4.034 6.925 1.00 0.00 N ATOM 451 CA LYS B 25 -8.293 3.610 7.457 1.00 0.00 C ATOM 452 C LYS B 25 -9.107 2.877 6.396 1.00 0.00 C ATOM 453 O LYS B 25 -9.561 1.755 6.616 1.00 0.00 O ATOM 454 CB LYS B 25 -9.086 4.811 7.989 1.00 0.00 C ATOM 455 CG LYS B 25 -8.591 6.157 7.479 1.00 0.00 C ATOM 456 CD LYS B 25 -7.508 6.731 8.382 1.00 0.00 C ATOM 457 CE LYS B 25 -8.071 7.757 9.353 1.00 0.00 C ATOM 458 NZ LYS B 25 -7.979 7.293 10.767 1.00 0.00 N ATOM 0 H LYS B 25 -6.779 5.014 7.098 1.00 0.00 H new ATOM 0 HA LYS B 25 -8.101 2.924 8.282 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -10.134 4.693 7.712 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -9.042 4.808 9.078 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -8.201 6.043 6.468 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.426 6.855 7.421 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -7.034 5.924 8.940 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.733 7.195 7.772 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.529 8.696 9.243 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -9.113 7.959 9.104 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -8.373 8.020 11.397 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -8.517 6.410 10.878 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -6.983 7.125 11.013 1.00 0.00 H new ATOM 472 N PHE B 26 -9.281 3.513 5.241 1.00 0.00 N ATOM 473 CA PHE B 26 -10.031 2.909 4.146 1.00 0.00 C ATOM 474 C PHE B 26 -9.097 2.476 3.030 1.00 0.00 C ATOM 475 O PHE B 26 -9.536 1.938 2.014 1.00 0.00 O ATOM 476 CB PHE B 26 -11.089 3.873 3.600 1.00 0.00 C ATOM 477 CG PHE B 26 -11.002 5.255 4.176 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.003 6.121 3.769 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.914 5.685 5.123 1.00 0.00 C ATOM 480 CE1 PHE B 26 -9.915 7.391 4.294 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.833 6.956 5.654 1.00 0.00 C ATOM 482 CZ PHE B 26 -10.830 7.813 5.239 1.00 0.00 C ATOM 0 H PHE B 26 -8.914 4.443 5.040 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.540 2.030 4.541 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -10.987 3.934 2.516 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.079 3.465 3.805 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.284 5.797 3.031 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.698 5.018 5.450 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -9.130 8.057 3.967 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.551 7.281 6.392 1.00 0.00 H new ATOM 0 HZ PHE B 26 -10.762 8.809 5.652 1.00 0.00 H new ATOM 492 N GLU B 27 -7.802 2.699 3.231 1.00 0.00 N ATOM 493 CA GLU B 27 -6.803 2.315 2.242 1.00 0.00 C ATOM 494 C GLU B 27 -6.577 0.813 2.277 1.00 0.00 C ATOM 495 O GLU B 27 -5.602 0.299 1.735 1.00 0.00 O ATOM 496 CB GLU B 27 -5.498 3.057 2.490 1.00 0.00 C ATOM 497 CG GLU B 27 -5.450 4.410 1.812 1.00 0.00 C ATOM 498 CD GLU B 27 -4.065 4.763 1.308 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.225 3.847 1.186 1.00 0.00 O ATOM 500 OE2 GLU B 27 -3.820 5.956 1.038 1.00 0.00 O ATOM 0 H GLU B 27 -7.421 3.142 4.067 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.170 2.587 1.252 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.360 3.189 3.563 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -4.667 2.448 2.134 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.149 4.418 0.976 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.783 5.175 2.513 1.00 0.00 H new ATOM 507 N GLU B 28 -7.502 0.119 2.915 1.00 0.00 N ATOM 508 CA GLU B 28 -7.454 -1.323 3.023 1.00 0.00 C ATOM 509 C GLU B 28 -8.718 -1.899 2.403 1.00 0.00 C ATOM 510 O GLU B 28 -8.856 -3.109 2.228 1.00 0.00 O ATOM 511 CB GLU B 28 -7.325 -1.735 4.489 1.00 0.00 C ATOM 512 CG GLU B 28 -6.029 -1.269 5.129 1.00 0.00 C ATOM 513 CD GLU B 28 -4.990 -2.371 5.215 1.00 0.00 C ATOM 514 OE1 GLU B 28 -4.920 -3.195 4.279 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.246 -2.409 6.218 1.00 0.00 O ATOM 0 H GLU B 28 -8.309 0.543 3.373 1.00 0.00 H new ATOM 0 HA GLU B 28 -6.585 -1.711 2.491 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.167 -1.328 5.050 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.389 -2.821 4.562 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.623 -0.437 4.554 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -6.238 -0.893 6.131 1.00 0.00 H new ATOM 522 N GLU B 29 -9.638 -0.993 2.072 1.00 0.00 N ATOM 523 CA GLU B 29 -10.909 -1.356 1.465 1.00 0.00 C ATOM 524 C GLU B 29 -11.085 -0.679 0.107 1.00 0.00 C ATOM 525 O GLU B 29 -11.149 -1.345 -0.926 1.00 0.00 O ATOM 526 CB GLU B 29 -12.061 -0.963 2.391 1.00 0.00 C ATOM 527 CG GLU B 29 -12.118 -1.781 3.671 1.00 0.00 C ATOM 528 CD GLU B 29 -12.547 -3.213 3.426 1.00 0.00 C ATOM 529 OE1 GLU B 29 -13.502 -3.422 2.649 1.00 0.00 O ATOM 530 OE2 GLU B 29 -11.927 -4.127 4.009 1.00 0.00 O ATOM 0 H GLU B 29 -9.519 0.009 2.218 1.00 0.00 H new ATOM 0 HA GLU B 29 -10.915 -2.435 1.313 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -11.966 0.092 2.648 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.003 -1.077 1.854 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.137 -1.775 4.146 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -12.812 -1.311 4.368 1.00 0.00 H new ATOM 537 N ARG B 30 -11.186 0.652 0.122 1.00 0.00 N ATOM 538 CA ARG B 30 -11.381 1.422 -1.106 1.00 0.00 C ATOM 539 C ARG B 30 -10.262 2.436 -1.343 1.00 0.00 C ATOM 540 O ARG B 30 -9.759 2.558 -2.459 1.00 0.00 O ATOM 541 CB ARG B 30 -12.734 2.144 -1.052 1.00 0.00 C ATOM 542 CG ARG B 30 -12.690 3.589 -1.530 1.00 0.00 C ATOM 543 CD ARG B 30 -13.618 4.476 -0.716 1.00 0.00 C ATOM 544 NE ARG B 30 -15.025 4.220 -1.014 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.028 4.634 -0.245 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.781 5.315 0.866 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.280 4.366 -0.586 1.00 0.00 N ATOM 0 H ARG B 30 -11.136 1.217 0.970 1.00 0.00 H new ATOM 0 HA ARG B 30 -11.362 0.719 -1.939 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -13.451 1.593 -1.661 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.104 2.123 -0.027 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -11.670 3.966 -1.458 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -12.973 3.634 -2.582 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.437 4.311 0.346 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -13.389 5.522 -0.919 1.00 0.00 H new ATOM 0 HE ARG B 30 -15.251 3.695 -1.859 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.819 5.523 1.133 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.553 5.631 1.453 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -17.475 3.842 -1.439 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.049 4.684 0.004 1.00 0.00 H new ATOM 561 N ALA B 31 -9.904 3.185 -0.299 1.00 0.00 N ATOM 562 CA ALA B 31 -8.872 4.218 -0.407 1.00 0.00 C ATOM 563 C ALA B 31 -7.551 3.687 -0.948 1.00 0.00 C ATOM 564 O ALA B 31 -6.591 4.441 -1.086 1.00 0.00 O ATOM 565 CB ALA B 31 -8.633 4.882 0.931 1.00 0.00 C ATOM 0 H ALA B 31 -10.313 3.096 0.631 1.00 0.00 H new ATOM 0 HA ALA B 31 -9.252 4.948 -1.122 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -7.862 5.646 0.826 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.557 5.344 1.278 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.307 4.135 1.655 1.00 0.00 H new ATOM 571 N ARG B 32 -7.498 2.405 -1.265 1.00 0.00 N ATOM 572 CA ARG B 32 -6.283 1.817 -1.800 1.00 0.00 C ATOM 573 C ARG B 32 -6.423 1.570 -3.281 1.00 0.00 C ATOM 574 O ARG B 32 -5.534 1.897 -4.062 1.00 0.00 O ATOM 575 CB ARG B 32 -5.964 0.505 -1.110 1.00 0.00 C ATOM 576 CG ARG B 32 -4.477 0.252 -0.958 1.00 0.00 C ATOM 577 CD ARG B 32 -3.784 0.337 -2.304 1.00 0.00 C ATOM 578 NE ARG B 32 -3.667 -0.970 -2.946 1.00 0.00 N ATOM 579 CZ ARG B 32 -2.582 -1.381 -3.599 1.00 0.00 C ATOM 580 NH1 ARG B 32 -1.525 -0.587 -3.704 1.00 0.00 N ATOM 581 NH2 ARG B 32 -2.555 -2.587 -4.148 1.00 0.00 N ATOM 0 H ARG B 32 -8.277 1.755 -1.162 1.00 0.00 H new ATOM 0 HA ARG B 32 -5.471 2.522 -1.621 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -6.429 0.499 -0.124 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -6.408 -0.313 -1.677 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -4.046 0.983 -0.274 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -4.312 -0.732 -0.519 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -4.340 1.012 -2.955 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -2.791 0.766 -2.173 1.00 0.00 H new ATOM 0 HE ARG B 32 -4.463 -1.605 -2.891 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -1.541 0.342 -3.284 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -0.696 -0.906 -4.205 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -3.366 -3.201 -4.070 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -1.723 -2.901 -4.648 1.00 0.00 H new ATOM 595 N ALA B 33 -7.543 0.988 -3.669 1.00 0.00 N ATOM 596 CA ALA B 33 -7.779 0.712 -5.069 1.00 0.00 C ATOM 597 C ALA B 33 -7.678 2.000 -5.866 1.00 0.00 C ATOM 598 O ALA B 33 -7.548 1.987 -7.090 1.00 0.00 O ATOM 599 CB ALA B 33 -9.111 0.029 -5.255 1.00 0.00 C ATOM 0 H ALA B 33 -8.294 0.701 -3.041 1.00 0.00 H new ATOM 0 HA ALA B 33 -7.017 0.028 -5.442 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -9.272 -0.171 -6.314 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -9.118 -0.911 -4.703 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -9.906 0.675 -4.883 1.00 0.00 H new ATOM 605 N LYS B 34 -7.676 3.112 -5.137 1.00 0.00 N ATOM 606 CA LYS B 34 -7.519 4.425 -5.737 1.00 0.00 C ATOM 607 C LYS B 34 -6.177 4.449 -6.441 1.00 0.00 C ATOM 608 O LYS B 34 -6.024 4.989 -7.538 1.00 0.00 O ATOM 609 CB LYS B 34 -7.566 5.504 -4.647 1.00 0.00 C ATOM 610 CG LYS B 34 -8.556 5.205 -3.540 1.00 0.00 C ATOM 611 CD LYS B 34 -9.973 5.114 -4.071 1.00 0.00 C ATOM 612 CE LYS B 34 -10.613 6.488 -4.199 1.00 0.00 C ATOM 613 NZ LYS B 34 -11.151 6.973 -2.899 1.00 0.00 N ATOM 0 H LYS B 34 -7.782 3.125 -4.123 1.00 0.00 H new ATOM 0 HA LYS B 34 -8.322 4.624 -6.446 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -6.572 5.615 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -7.823 6.460 -5.104 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -8.288 4.267 -3.054 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -8.500 5.985 -2.780 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -9.967 4.623 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -10.573 4.493 -3.405 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -9.876 7.198 -4.575 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -11.418 6.446 -4.932 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -11.579 7.912 -3.029 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -11.873 6.309 -2.552 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -10.378 7.037 -2.206 1.00 0.00 H new ATOM 627 N TRP B 35 -5.217 3.824 -5.778 1.00 0.00 N ATOM 628 CA TRP B 35 -3.856 3.702 -6.271 1.00 0.00 C ATOM 629 C TRP B 35 -3.769 2.570 -7.286 1.00 0.00 C ATOM 630 O TRP B 35 -2.995 2.629 -8.242 1.00 0.00 O ATOM 631 CB TRP B 35 -2.915 3.416 -5.101 1.00 0.00 C ATOM 632 CG TRP B 35 -3.341 4.063 -3.825 1.00 0.00 C ATOM 633 CD1 TRP B 35 -3.257 3.515 -2.586 1.00 0.00 C ATOM 634 CD2 TRP B 35 -3.935 5.357 -3.654 1.00 0.00 C ATOM 635 NE1 TRP B 35 -3.752 4.379 -1.655 1.00 0.00 N ATOM 636 CE2 TRP B 35 -4.174 5.515 -2.282 1.00 0.00 C ATOM 637 CE3 TRP B 35 -4.287 6.396 -4.520 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -4.746 6.658 -1.752 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -4.859 7.537 -3.993 1.00 0.00 C ATOM 640 CH2 TRP B 35 -5.085 7.661 -2.617 1.00 0.00 C ATOM 0 H TRP B 35 -5.364 3.382 -4.871 1.00 0.00 H new ATOM 0 HA TRP B 35 -3.565 4.635 -6.754 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -2.852 2.338 -4.950 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -1.913 3.761 -5.358 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -2.856 2.536 -2.369 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -3.799 4.204 -0.651 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -4.115 6.308 -5.583 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -4.919 6.755 -0.690 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -5.136 8.346 -4.652 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -5.535 8.564 -2.232 1.00 0.00 H new ATOM 651 N ASP B 36 -4.575 1.537 -7.054 1.00 0.00 N ATOM 652 CA ASP B 36 -4.617 0.368 -7.923 1.00 0.00 C ATOM 653 C ASP B 36 -4.748 0.772 -9.389 1.00 0.00 C ATOM 654 O ASP B 36 -4.171 0.073 -10.249 1.00 0.00 O ATOM 655 CB ASP B 36 -5.784 -0.531 -7.524 1.00 0.00 C ATOM 656 CG ASP B 36 -5.347 -1.951 -7.219 1.00 0.00 C ATOM 657 OD1 ASP B 36 -4.909 -2.205 -6.077 1.00 0.00 O ATOM 658 OD2 ASP B 36 -5.444 -2.810 -8.121 1.00 0.00 O ATOM 659 OXT ASP B 36 -5.427 1.783 -9.664 1.00 0.00 O ATOM 0 H ASP B 36 -5.215 1.488 -6.261 1.00 0.00 H new ATOM 0 HA ASP B 36 -3.680 -0.177 -7.806 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -6.279 -0.111 -6.648 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -6.519 -0.546 -8.329 1.00 0.00 H new