USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 384 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 Set 1.1: A 24 GLN : amide:sc= -2.88 K(o=-5.1,f=-8.5) USER MOD Set 1.2: A 27 MET CE :methyl 166:sc= -2.19! (180deg=-1.61!) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.083 (180deg=-0.457) USER MOD Single : A 6 SER OG : rot -24:sc= 0.383 USER MOD Single : A 8 GLN : amide:sc= -0.978 K(o=-0.98,f=-0.2) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -2.15! K(o=-2.1!,f=-0.85) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -154:sc= -0.0771 (180deg=-0.494) USER MOD Single : A 22 GLN : amide:sc= -1.82! K(o=-1.8!,f=-0.068) USER MOD Single : A 26 ASN : amide:sc= -4.28! K(o=-4.3!,f=-0.97) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= -0.322 (180deg=-0.322) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -3.42! K(o=-3.4!,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.787 13.772 17.518 1.00 0.00 N ATOM 2 CA GLY A 1 -4.031 12.957 17.598 1.00 0.00 C ATOM 3 C GLY A 1 -3.752 11.467 17.573 1.00 0.00 C ATOM 4 O GLY A 1 -2.624 11.044 17.320 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.673 14.318 18.396 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.968 13.144 17.392 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.851 14.424 16.711 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.567 13.208 18.513 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.685 13.215 16.765 1.00 0.00 H new ATOM 10 N ARG A 2 -4.783 10.674 17.839 1.00 0.00 N ATOM 11 CA ARG A 2 -4.653 9.222 17.846 1.00 0.00 C ATOM 12 C ARG A 2 -5.716 8.586 16.955 1.00 0.00 C ATOM 13 O ARG A 2 -6.298 7.557 17.300 1.00 0.00 O ATOM 14 CB ARG A 2 -4.765 8.690 19.277 1.00 0.00 C ATOM 15 CG ARG A 2 -6.049 9.099 19.982 1.00 0.00 C ATOM 16 CD ARG A 2 -5.913 8.985 21.492 1.00 0.00 C ATOM 17 NE ARG A 2 -4.905 9.902 22.019 1.00 0.00 N ATOM 18 CZ ARG A 2 -4.433 9.850 23.261 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.871 8.926 24.105 1.00 0.00 N ATOM 20 NH2 ARG A 2 -3.522 10.727 23.660 1.00 0.00 N ATOM 0 H ARG A 2 -5.721 11.013 18.053 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.672 8.957 17.451 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.703 7.602 19.257 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.913 9.047 19.856 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.302 10.125 19.714 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.870 8.469 19.640 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.875 9.195 21.960 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.646 7.962 21.756 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.542 10.625 21.397 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.573 8.251 23.803 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.506 8.890 25.057 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.184 11.441 23.014 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.159 10.688 24.613 1.00 0.00 H new ATOM 34 N ARG A 3 -5.959 9.210 15.806 1.00 0.00 N ATOM 35 CA ARG A 3 -6.954 8.719 14.861 1.00 0.00 C ATOM 36 C ARG A 3 -6.307 7.858 13.776 1.00 0.00 C ATOM 37 O ARG A 3 -6.127 6.653 13.957 1.00 0.00 O ATOM 38 CB ARG A 3 -7.693 9.898 14.226 1.00 0.00 C ATOM 39 CG ARG A 3 -8.262 10.874 15.241 1.00 0.00 C ATOM 40 CD ARG A 3 -8.085 12.314 14.789 1.00 0.00 C ATOM 41 NE ARG A 3 -8.586 12.527 13.435 1.00 0.00 N ATOM 42 CZ ARG A 3 -8.171 13.510 12.640 1.00 0.00 C ATOM 43 NH1 ARG A 3 -7.256 14.370 13.065 1.00 0.00 N ATOM 44 NH2 ARG A 3 -8.674 13.633 11.418 1.00 0.00 N ATOM 0 H ARG A 3 -5.479 10.059 15.507 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.665 8.097 15.405 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.010 10.431 13.565 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.504 9.517 13.606 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.321 10.667 15.392 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.768 10.730 16.202 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.608 12.977 15.478 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.029 12.580 14.831 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.294 11.886 13.078 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.868 14.279 14.004 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.940 15.122 12.453 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.379 12.974 11.088 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.356 14.387 10.809 1.00 0.00 H new ATOM 58 N ARG A 4 -5.957 8.482 12.652 1.00 0.00 N ATOM 59 CA ARG A 4 -5.334 7.769 11.542 1.00 0.00 C ATOM 60 C ARG A 4 -3.976 8.365 11.188 1.00 0.00 C ATOM 61 O ARG A 4 -3.252 7.823 10.353 1.00 0.00 O ATOM 62 CB ARG A 4 -6.248 7.797 10.314 1.00 0.00 C ATOM 63 CG ARG A 4 -7.611 7.166 10.548 1.00 0.00 C ATOM 64 CD ARG A 4 -7.488 5.762 11.116 1.00 0.00 C ATOM 65 NE ARG A 4 -6.636 4.907 10.291 1.00 0.00 N ATOM 66 CZ ARG A 4 -7.074 3.822 9.658 1.00 0.00 C ATOM 67 NH1 ARG A 4 -8.346 3.461 9.754 1.00 0.00 N ATOM 68 NH2 ARG A 4 -6.237 3.095 8.929 1.00 0.00 N ATOM 0 H ARG A 4 -6.095 9.479 12.488 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.181 6.737 11.856 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.386 8.831 9.999 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.754 7.277 9.493 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.187 7.787 11.234 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.163 7.132 9.609 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.079 5.814 12.125 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.479 5.316 11.196 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.652 5.156 10.196 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.993 4.016 10.315 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.678 2.628 9.267 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.257 3.368 8.854 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.573 2.263 8.444 1.00 0.00 H new ATOM 82 N ARG A 5 -3.633 9.478 11.824 1.00 0.00 N ATOM 83 CA ARG A 5 -2.356 10.138 11.567 1.00 0.00 C ATOM 84 C ARG A 5 -1.234 9.481 12.362 1.00 0.00 C ATOM 85 O ARG A 5 -0.273 10.138 12.764 1.00 0.00 O ATOM 86 CB ARG A 5 -2.448 11.628 11.906 1.00 0.00 C ATOM 87 CG ARG A 5 -3.034 11.910 13.280 1.00 0.00 C ATOM 88 CD ARG A 5 -1.966 11.924 14.362 1.00 0.00 C ATOM 89 NE ARG A 5 -0.917 12.902 14.087 1.00 0.00 N ATOM 90 CZ ARG A 5 0.136 13.097 14.876 1.00 0.00 C ATOM 91 NH1 ARG A 5 0.280 12.383 15.984 1.00 0.00 N ATOM 92 NH2 ARG A 5 1.047 14.005 14.556 1.00 0.00 N ATOM 0 H ARG A 5 -4.217 9.942 12.519 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.127 10.034 10.506 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.451 12.066 11.850 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.058 12.126 11.152 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.548 12.871 13.265 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.781 11.153 13.518 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.428 12.149 15.323 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.523 10.932 14.446 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.996 13.468 13.242 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.418 11.682 16.233 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.089 12.535 16.587 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.941 14.555 13.704 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.854 14.153 15.162 1.00 0.00 H new ATOM 106 N SER A 6 -1.354 8.175 12.566 1.00 0.00 N ATOM 107 CA SER A 6 -0.355 7.425 13.312 1.00 0.00 C ATOM 108 C SER A 6 -0.127 6.059 12.682 1.00 0.00 C ATOM 109 O SER A 6 0.766 5.316 13.088 1.00 0.00 O ATOM 110 CB SER A 6 -0.777 7.272 14.775 1.00 0.00 C ATOM 111 OG SER A 6 0.198 6.557 15.514 1.00 0.00 O ATOM 0 H SER A 6 -2.134 7.614 12.224 1.00 0.00 H new ATOM 0 HA SER A 6 0.582 7.981 13.278 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.925 8.256 15.219 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.733 6.751 14.829 1.00 0.00 H new ATOM 0 HG SER A 6 0.722 5.994 14.906 1.00 0.00 H new ATOM 117 N VAL A 7 -0.943 5.733 11.688 1.00 0.00 N ATOM 118 CA VAL A 7 -0.815 4.474 10.970 1.00 0.00 C ATOM 119 C VAL A 7 -1.203 4.653 9.506 1.00 0.00 C ATOM 120 O VAL A 7 -0.583 4.085 8.607 1.00 0.00 O ATOM 121 CB VAL A 7 -1.677 3.364 11.588 1.00 0.00 C ATOM 122 CG1 VAL A 7 -3.145 3.642 11.339 1.00 0.00 C ATOM 123 CG2 VAL A 7 -1.285 2.027 11.004 1.00 0.00 C ATOM 0 H VAL A 7 -1.704 6.328 11.360 1.00 0.00 H new ATOM 0 HA VAL A 7 0.230 4.174 11.044 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.510 3.340 12.665 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.746 2.848 11.782 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.416 4.597 11.790 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.331 3.682 10.266 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.900 1.243 11.446 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.437 2.043 9.925 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.235 1.830 11.219 1.00 0.00 H new ATOM 133 N GLN A 8 -2.240 5.452 9.288 1.00 0.00 N ATOM 134 CA GLN A 8 -2.741 5.738 7.952 1.00 0.00 C ATOM 135 C GLN A 8 -2.328 7.141 7.545 1.00 0.00 C ATOM 136 O GLN A 8 -3.080 8.101 7.718 1.00 0.00 O ATOM 137 CB GLN A 8 -4.258 5.614 7.942 1.00 0.00 C ATOM 138 CG GLN A 8 -4.890 5.813 6.570 1.00 0.00 C ATOM 139 CD GLN A 8 -4.313 4.899 5.502 1.00 0.00 C ATOM 140 OE1 GLN A 8 -4.234 5.272 4.331 1.00 0.00 O ATOM 141 NE2 GLN A 8 -3.915 3.690 5.892 1.00 0.00 N ATOM 0 H GLN A 8 -2.757 5.919 10.033 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.321 5.025 7.242 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.534 4.629 8.317 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.676 6.347 8.632 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.964 5.640 6.644 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.754 6.850 6.263 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.997 3.418 6.872 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.528 3.036 5.211 1.00 0.00 H new ATOM 150 N TRP A 9 -1.130 7.252 6.997 1.00 0.00 N ATOM 151 CA TRP A 9 -0.592 8.542 6.605 1.00 0.00 C ATOM 152 C TRP A 9 0.262 8.445 5.339 1.00 0.00 C ATOM 153 O TRP A 9 -0.270 8.371 4.231 1.00 0.00 O ATOM 154 CB TRP A 9 0.206 9.118 7.778 1.00 0.00 C ATOM 155 CG TRP A 9 0.725 8.079 8.736 1.00 0.00 C ATOM 156 CD1 TRP A 9 0.710 8.165 10.087 1.00 0.00 C ATOM 157 CD2 TRP A 9 1.314 6.804 8.431 1.00 0.00 C ATOM 158 NE1 TRP A 9 1.284 7.055 10.642 1.00 0.00 N ATOM 159 CE2 TRP A 9 1.656 6.202 9.651 1.00 0.00 C ATOM 160 CE3 TRP A 9 1.590 6.117 7.256 1.00 0.00 C ATOM 161 CZ2 TRP A 9 2.262 4.952 9.727 1.00 0.00 C ATOM 162 CZ3 TRP A 9 2.179 4.879 7.328 1.00 0.00 C ATOM 163 CH2 TRP A 9 2.514 4.302 8.555 1.00 0.00 C ATOM 0 H TRP A 9 -0.511 6.462 6.813 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.417 9.212 6.362 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.048 9.688 7.386 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -0.426 9.818 8.325 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.302 8.993 10.647 1.00 0.00 H new ATOM 0 HE1 TRP A 9 1.413 6.893 11.641 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.344 6.551 6.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.523 4.513 10.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.388 4.340 6.416 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.979 3.327 8.576 1.00 0.00 H new ATOM 174 N CYS A 10 1.586 8.445 5.502 1.00 0.00 N ATOM 175 CA CYS A 10 2.500 8.337 4.368 1.00 0.00 C ATOM 176 C CYS A 10 2.382 6.963 3.713 1.00 0.00 C ATOM 177 O CYS A 10 3.141 6.624 2.807 1.00 0.00 O ATOM 178 CB CYS A 10 3.938 8.548 4.832 1.00 0.00 C ATOM 179 SG CYS A 10 4.394 10.284 5.139 1.00 0.00 S ATOM 0 H CYS A 10 2.047 8.519 6.409 1.00 0.00 H new ATOM 0 HA CYS A 10 2.233 9.104 3.641 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.097 7.978 5.747 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.612 8.138 4.080 1.00 0.00 H new ATOM 184 N ALA A 11 1.426 6.183 4.200 1.00 0.00 N ATOM 185 CA ALA A 11 1.169 4.840 3.708 1.00 0.00 C ATOM 186 C ALA A 11 0.628 4.865 2.281 1.00 0.00 C ATOM 187 O ALA A 11 -0.555 4.614 2.046 1.00 0.00 O ATOM 188 CB ALA A 11 0.193 4.142 4.645 1.00 0.00 C ATOM 0 H ALA A 11 0.802 6.469 4.955 1.00 0.00 H new ATOM 0 HA ALA A 11 2.108 4.287 3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.003 3.134 4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.623 4.089 5.645 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.741 4.703 4.681 1.00 0.00 H new ATOM 194 N VAL A 12 1.507 5.170 1.333 1.00 0.00 N ATOM 195 CA VAL A 12 1.131 5.233 -0.074 1.00 0.00 C ATOM 196 C VAL A 12 1.436 3.917 -0.784 1.00 0.00 C ATOM 197 O VAL A 12 0.672 3.471 -1.639 1.00 0.00 O ATOM 198 CB VAL A 12 1.867 6.377 -0.798 1.00 0.00 C ATOM 199 CG1 VAL A 12 1.379 6.508 -2.233 1.00 0.00 C ATOM 200 CG2 VAL A 12 1.688 7.685 -0.045 1.00 0.00 C ATOM 0 H VAL A 12 2.489 5.378 1.515 1.00 0.00 H new ATOM 0 HA VAL A 12 0.058 5.420 -0.109 1.00 0.00 H new ATOM 0 HB VAL A 12 2.931 6.140 -0.824 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.912 7.321 -2.726 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.565 5.576 -2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.310 6.720 -2.236 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.214 8.482 -0.570 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.627 7.928 0.015 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.094 7.584 0.961 1.00 0.00 H new ATOM 210 N SER A 13 2.559 3.302 -0.423 1.00 0.00 N ATOM 211 CA SER A 13 2.965 2.038 -1.025 1.00 0.00 C ATOM 212 C SER A 13 1.976 0.931 -0.685 1.00 0.00 C ATOM 213 O SER A 13 1.517 0.820 0.453 1.00 0.00 O ATOM 214 CB SER A 13 4.369 1.653 -0.555 1.00 0.00 C ATOM 215 OG SER A 13 5.316 2.643 -0.914 1.00 0.00 O ATOM 0 H SER A 13 3.203 3.659 0.283 1.00 0.00 H new ATOM 0 HA SER A 13 2.977 2.166 -2.107 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.370 1.520 0.527 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.654 0.697 -0.994 1.00 0.00 H new ATOM 0 HG SER A 13 6.205 2.374 -0.601 1.00 0.00 H new ATOM 221 N GLN A 14 1.654 0.117 -1.682 1.00 0.00 N ATOM 222 CA GLN A 14 0.713 -0.979 -1.503 1.00 0.00 C ATOM 223 C GLN A 14 1.426 -2.321 -1.315 1.00 0.00 C ATOM 224 O GLN A 14 1.124 -3.054 -0.376 1.00 0.00 O ATOM 225 CB GLN A 14 -0.245 -1.058 -2.698 1.00 0.00 C ATOM 226 CG GLN A 14 -0.945 0.258 -3.007 1.00 0.00 C ATOM 227 CD GLN A 14 -1.611 0.859 -1.788 1.00 0.00 C ATOM 228 OE1 GLN A 14 -1.775 2.076 -1.689 1.00 0.00 O ATOM 229 NE2 GLN A 14 -1.989 0.006 -0.845 1.00 0.00 N ATOM 0 H GLN A 14 2.033 0.196 -2.626 1.00 0.00 H new ATOM 0 HA GLN A 14 0.145 -0.775 -0.595 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.312 -1.379 -3.578 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.997 -1.822 -2.500 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.220 0.966 -3.408 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.693 0.095 -3.783 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.833 -0.994 -0.970 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.436 0.350 0.005 1.00 0.00 H new ATOM 238 N PRO A 15 2.386 -2.666 -2.197 1.00 0.00 N ATOM 239 CA PRO A 15 3.118 -3.937 -2.119 1.00 0.00 C ATOM 240 C PRO A 15 4.137 -3.946 -0.989 1.00 0.00 C ATOM 241 O PRO A 15 4.716 -4.982 -0.666 1.00 0.00 O ATOM 242 CB PRO A 15 3.823 -4.029 -3.485 1.00 0.00 C ATOM 243 CG PRO A 15 3.212 -2.944 -4.309 1.00 0.00 C ATOM 244 CD PRO A 15 2.851 -1.870 -3.338 1.00 0.00 C ATOM 0 HA PRO A 15 2.456 -4.778 -1.911 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.899 -3.889 -3.384 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.670 -5.006 -3.943 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.913 -2.577 -5.059 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.333 -3.303 -4.843 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.704 -1.242 -3.082 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.074 -1.210 -3.724 1.00 0.00 H new ATOM 252 N GLU A 16 4.346 -2.782 -0.392 1.00 0.00 N ATOM 253 CA GLU A 16 5.293 -2.644 0.708 1.00 0.00 C ATOM 254 C GLU A 16 4.581 -2.709 2.056 1.00 0.00 C ATOM 255 O GLU A 16 5.019 -3.410 2.968 1.00 0.00 O ATOM 256 CB GLU A 16 6.052 -1.322 0.586 1.00 0.00 C ATOM 257 CG GLU A 16 7.126 -1.139 1.643 1.00 0.00 C ATOM 258 CD GLU A 16 8.274 -2.115 1.482 1.00 0.00 C ATOM 259 OE1 GLU A 16 9.242 -1.781 0.768 1.00 0.00 O ATOM 260 OE2 GLU A 16 8.205 -3.214 2.071 1.00 0.00 O ATOM 0 H GLU A 16 3.872 -1.917 -0.651 1.00 0.00 H new ATOM 0 HA GLU A 16 5.999 -3.472 0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.512 -1.266 -0.401 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.342 -0.497 0.654 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.510 -0.120 1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.683 -1.264 2.631 1.00 0.00 H new ATOM 267 N ALA A 17 3.481 -1.974 2.171 1.00 0.00 N ATOM 268 CA ALA A 17 2.705 -1.934 3.406 1.00 0.00 C ATOM 269 C ALA A 17 1.837 -3.175 3.576 1.00 0.00 C ATOM 270 O ALA A 17 1.928 -3.859 4.590 1.00 0.00 O ATOM 271 CB ALA A 17 1.834 -0.688 3.445 1.00 0.00 C ATOM 0 H ALA A 17 3.105 -1.395 1.420 1.00 0.00 H new ATOM 0 HA ALA A 17 3.416 -1.908 4.232 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.262 -0.673 4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.465 0.199 3.394 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.150 -0.696 2.596 1.00 0.00 H new ATOM 277 N THR A 18 0.998 -3.457 2.582 1.00 0.00 N ATOM 278 CA THR A 18 0.098 -4.609 2.638 1.00 0.00 C ATOM 279 C THR A 18 0.840 -5.870 3.011 1.00 0.00 C ATOM 280 O THR A 18 0.300 -6.727 3.696 1.00 0.00 O ATOM 281 CB THR A 18 -0.630 -4.815 1.310 1.00 0.00 C ATOM 282 OG1 THR A 18 -1.949 -5.320 1.544 1.00 0.00 O ATOM 283 CG2 THR A 18 0.121 -5.761 0.383 1.00 0.00 C ATOM 0 H THR A 18 0.922 -2.905 1.728 1.00 0.00 H new ATOM 0 HA THR A 18 -0.640 -4.395 3.411 1.00 0.00 H new ATOM 0 HB THR A 18 -0.686 -3.843 0.820 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.407 -5.447 0.687 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.435 -5.876 -0.547 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.108 -5.352 0.168 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.228 -6.733 0.864 1.00 0.00 H new ATOM 291 N LYS A 19 2.061 -5.999 2.521 1.00 0.00 N ATOM 292 CA LYS A 19 2.871 -7.147 2.870 1.00 0.00 C ATOM 293 C LYS A 19 3.320 -6.961 4.307 1.00 0.00 C ATOM 294 O LYS A 19 3.168 -7.841 5.139 1.00 0.00 O ATOM 295 CB LYS A 19 4.062 -7.304 1.913 1.00 0.00 C ATOM 296 CG LYS A 19 5.277 -7.980 2.534 1.00 0.00 C ATOM 297 CD LYS A 19 6.208 -6.950 3.142 1.00 0.00 C ATOM 298 CE LYS A 19 7.383 -6.661 2.228 1.00 0.00 C ATOM 299 NZ LYS A 19 8.268 -7.847 2.068 1.00 0.00 N ATOM 0 H LYS A 19 2.506 -5.333 1.890 1.00 0.00 H new ATOM 0 HA LYS A 19 2.293 -8.066 2.776 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.743 -7.881 1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.354 -6.319 1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.955 -8.685 3.301 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.808 -8.555 1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.659 -6.028 3.334 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.573 -7.310 4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.014 -6.349 1.251 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.960 -5.829 2.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.231 -7.532 1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.286 -8.389 2.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.906 -8.450 1.302 1.00 0.00 H new ATOM 313 N CYS A 20 3.813 -5.771 4.617 1.00 0.00 N ATOM 314 CA CYS A 20 4.243 -5.475 5.973 1.00 0.00 C ATOM 315 C CYS A 20 3.017 -5.341 6.867 1.00 0.00 C ATOM 316 O CYS A 20 3.105 -4.914 8.017 1.00 0.00 O ATOM 317 CB CYS A 20 5.074 -4.190 6.016 1.00 0.00 C ATOM 318 SG CYS A 20 5.853 -3.833 7.632 1.00 0.00 S ATOM 0 H CYS A 20 3.924 -5.003 3.955 1.00 0.00 H new ATOM 0 HA CYS A 20 4.872 -6.290 6.331 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.855 -4.254 5.258 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.434 -3.351 5.744 1.00 0.00 H new ATOM 323 N PHE A 21 1.874 -5.730 6.310 1.00 0.00 N ATOM 324 CA PHE A 21 0.594 -5.662 6.993 1.00 0.00 C ATOM 325 C PHE A 21 -0.033 -7.049 7.055 1.00 0.00 C ATOM 326 O PHE A 21 -0.661 -7.420 8.046 1.00 0.00 O ATOM 327 CB PHE A 21 -0.322 -4.673 6.255 1.00 0.00 C ATOM 328 CG PHE A 21 -1.707 -4.562 6.821 1.00 0.00 C ATOM 329 CD1 PHE A 21 -1.919 -4.566 8.191 1.00 0.00 C ATOM 330 CD2 PHE A 21 -2.795 -4.439 5.978 1.00 0.00 C ATOM 331 CE1 PHE A 21 -3.196 -4.451 8.706 1.00 0.00 C ATOM 332 CE2 PHE A 21 -4.073 -4.324 6.486 1.00 0.00 C ATOM 333 CZ PHE A 21 -4.275 -4.329 7.852 1.00 0.00 C ATOM 0 H PHE A 21 1.814 -6.104 5.363 1.00 0.00 H new ATOM 0 HA PHE A 21 0.736 -5.310 8.015 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.143 -3.687 6.270 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.394 -4.975 5.210 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.078 -4.660 8.862 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.643 -4.433 4.909 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.350 -4.456 9.775 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.915 -4.230 5.816 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.274 -4.238 8.252 1.00 0.00 H new ATOM 343 N GLN A 22 0.148 -7.806 5.980 1.00 0.00 N ATOM 344 CA GLN A 22 -0.353 -9.167 5.901 1.00 0.00 C ATOM 345 C GLN A 22 0.765 -10.117 6.286 1.00 0.00 C ATOM 346 O GLN A 22 0.596 -10.969 7.146 1.00 0.00 O ATOM 347 CB GLN A 22 -0.854 -9.487 4.495 1.00 0.00 C ATOM 348 CG GLN A 22 -2.147 -8.781 4.128 1.00 0.00 C ATOM 349 CD GLN A 22 -2.754 -9.318 2.848 1.00 0.00 C ATOM 350 OE1 GLN A 22 -3.417 -8.593 2.108 1.00 0.00 O ATOM 351 NE2 GLN A 22 -2.530 -10.601 2.584 1.00 0.00 N ATOM 0 H GLN A 22 0.643 -7.494 5.145 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.194 -9.280 6.585 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.084 -9.212 3.774 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.002 -10.563 4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.863 -8.894 4.942 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.956 -7.714 4.017 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.974 -11.164 3.227 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.914 -11.022 1.738 1.00 0.00 H new ATOM 360 N TRP A 23 1.908 -9.954 5.625 1.00 0.00 N ATOM 361 CA TRP A 23 3.091 -10.758 5.908 1.00 0.00 C ATOM 362 C TRP A 23 3.531 -10.526 7.346 1.00 0.00 C ATOM 363 O TRP A 23 4.195 -11.367 7.939 1.00 0.00 O ATOM 364 CB TRP A 23 4.192 -10.412 4.896 1.00 0.00 C ATOM 365 CG TRP A 23 5.601 -10.421 5.400 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.553 -11.350 5.170 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.218 -9.421 6.171 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.736 -10.984 5.735 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.556 -9.795 6.366 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.766 -8.250 6.709 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.440 -9.014 7.081 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.630 -7.476 7.417 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.957 -7.855 7.597 1.00 0.00 C ATOM 0 H TRP A 23 2.039 -9.266 4.884 1.00 0.00 H new ATOM 0 HA TRP A 23 2.868 -11.820 5.803 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.124 -11.116 4.066 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.982 -9.422 4.492 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.397 -12.262 4.612 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.608 -11.512 5.692 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.739 -7.944 6.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.469 -9.311 7.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.280 -6.550 7.848 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.618 -7.212 8.160 1.00 0.00 H new ATOM 384 N GLN A 24 3.171 -9.359 7.886 1.00 0.00 N ATOM 385 CA GLN A 24 3.468 -9.021 9.270 1.00 0.00 C ATOM 386 C GLN A 24 2.600 -9.877 10.193 1.00 0.00 C ATOM 387 O GLN A 24 2.941 -10.119 11.350 1.00 0.00 O ATOM 388 CB GLN A 24 3.210 -7.529 9.512 1.00 0.00 C ATOM 389 CG GLN A 24 4.136 -6.905 10.544 1.00 0.00 C ATOM 390 CD GLN A 24 4.122 -7.641 11.868 1.00 0.00 C ATOM 391 OE1 GLN A 24 4.891 -8.580 12.075 1.00 0.00 O ATOM 392 NE2 GLN A 24 3.254 -7.214 12.774 1.00 0.00 N ATOM 0 H GLN A 24 2.670 -8.631 7.377 1.00 0.00 H new ATOM 0 HA GLN A 24 4.518 -9.223 9.482 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.319 -6.993 8.569 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.178 -7.396 9.836 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.153 -6.892 10.152 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.844 -5.868 10.707 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.636 -6.432 12.559 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.204 -7.667 13.686 1.00 0.00 H new ATOM 401 N ARG A 25 1.467 -10.323 9.659 1.00 0.00 N ATOM 402 CA ARG A 25 0.545 -11.187 10.394 1.00 0.00 C ATOM 403 C ARG A 25 0.794 -12.634 10.006 1.00 0.00 C ATOM 404 O ARG A 25 0.552 -13.551 10.790 1.00 0.00 O ATOM 405 CB ARG A 25 -0.904 -10.780 10.115 1.00 0.00 C ATOM 406 CG ARG A 25 -1.504 -9.875 11.180 1.00 0.00 C ATOM 407 CD ARG A 25 -0.820 -8.517 11.214 1.00 0.00 C ATOM 408 NE ARG A 25 -1.522 -7.572 12.078 1.00 0.00 N ATOM 409 CZ ARG A 25 -1.039 -6.378 12.415 1.00 0.00 C ATOM 410 NH1 ARG A 25 0.150 -5.989 11.971 1.00 0.00 N ATOM 411 NH2 ARG A 25 -1.747 -5.573 13.196 1.00 0.00 N ATOM 0 H ARG A 25 1.162 -10.099 8.712 1.00 0.00 H new ATOM 0 HA ARG A 25 0.718 -11.078 11.465 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.950 -10.272 9.152 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.514 -11.679 10.030 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.568 -9.742 10.987 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.414 -10.352 12.156 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.205 -8.636 11.565 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.766 -8.113 10.203 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.435 -7.842 12.444 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.697 -6.606 11.370 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.517 -5.074 12.231 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.661 -5.869 13.538 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.377 -4.658 13.454 1.00 0.00 H new ATOM 425 N ASN A 26 1.279 -12.827 8.787 1.00 0.00 N ATOM 426 CA ASN A 26 1.634 -14.150 8.315 1.00 0.00 C ATOM 427 C ASN A 26 3.020 -14.416 8.868 1.00 0.00 C ATOM 428 O ASN A 26 3.562 -15.513 8.789 1.00 0.00 O ATOM 429 CB ASN A 26 1.654 -14.217 6.783 1.00 0.00 C ATOM 430 CG ASN A 26 0.295 -13.990 6.134 1.00 0.00 C ATOM 431 OD1 ASN A 26 0.018 -14.527 5.063 1.00 0.00 O ATOM 432 ND2 ASN A 26 -0.561 -13.196 6.771 1.00 0.00 N ATOM 0 H ASN A 26 1.434 -12.081 8.109 1.00 0.00 H new ATOM 0 HA ASN A 26 0.905 -14.891 8.644 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.354 -13.471 6.406 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.033 -15.192 6.477 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.482 -13.015 6.372 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.296 -12.768 7.658 1.00 0.00 H new ATOM 439 N MET A 27 3.567 -13.341 9.429 1.00 0.00 N ATOM 440 CA MET A 27 4.879 -13.320 10.045 1.00 0.00 C ATOM 441 C MET A 27 4.950 -14.329 11.175 1.00 0.00 C ATOM 442 O MET A 27 6.024 -14.785 11.564 1.00 0.00 O ATOM 443 CB MET A 27 5.109 -11.915 10.602 1.00 0.00 C ATOM 444 CG MET A 27 6.551 -11.482 10.636 1.00 0.00 C ATOM 445 SD MET A 27 7.371 -11.926 12.181 1.00 0.00 S ATOM 446 CE MET A 27 6.404 -10.997 13.369 1.00 0.00 C ATOM 0 H MET A 27 3.092 -12.439 9.466 1.00 0.00 H new ATOM 0 HA MET A 27 5.640 -13.577 9.309 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.544 -11.203 10.001 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.706 -11.869 11.614 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.084 -11.939 9.802 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.606 -10.402 10.497 1.00 0.00 H new ATOM 0 HE1 MET A 27 6.623 -11.355 14.375 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.657 -9.939 13.297 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.343 -11.131 13.159 1.00 0.00 H new ATOM 456 N ARG A 28 3.780 -14.665 11.689 1.00 0.00 N ATOM 457 CA ARG A 28 3.659 -15.593 12.796 1.00 0.00 C ATOM 458 C ARG A 28 3.579 -17.041 12.313 1.00 0.00 C ATOM 459 O ARG A 28 3.587 -17.966 13.127 1.00 0.00 O ATOM 460 CB ARG A 28 2.405 -15.235 13.605 1.00 0.00 C ATOM 461 CG ARG A 28 1.107 -15.719 12.973 1.00 0.00 C ATOM 462 CD ARG A 28 0.650 -17.044 13.565 1.00 0.00 C ATOM 463 NE ARG A 28 -0.402 -17.665 12.765 1.00 0.00 N ATOM 464 CZ ARG A 28 -1.364 -18.426 13.276 1.00 0.00 C ATOM 465 NH1 ARG A 28 -1.409 -18.658 14.582 1.00 0.00 N ATOM 466 NH2 ARG A 28 -2.284 -18.957 12.482 1.00 0.00 N ATOM 0 H ARG A 28 2.889 -14.302 11.350 1.00 0.00 H new ATOM 0 HA ARG A 28 4.548 -15.509 13.421 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.494 -15.663 14.604 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.358 -14.153 13.725 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.330 -14.969 13.119 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.246 -15.830 11.898 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.500 -17.722 13.636 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.286 -16.882 14.580 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.398 -17.506 11.758 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.704 -18.252 15.197 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.149 -19.243 14.971 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.254 -18.781 11.478 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.022 -19.541 12.876 1.00 0.00 H new ATOM 480 N LYS A 29 3.512 -17.245 10.997 1.00 0.00 N ATOM 481 CA LYS A 29 3.391 -18.610 10.472 1.00 0.00 C ATOM 482 C LYS A 29 4.353 -18.965 9.323 1.00 0.00 C ATOM 483 O LYS A 29 4.937 -20.050 9.334 1.00 0.00 O ATOM 484 CB LYS A 29 1.953 -18.852 10.008 1.00 0.00 C ATOM 485 CG LYS A 29 1.544 -17.999 8.816 1.00 0.00 C ATOM 486 CD LYS A 29 0.122 -18.300 8.370 1.00 0.00 C ATOM 487 CE LYS A 29 -0.901 -17.765 9.361 1.00 0.00 C ATOM 488 NZ LYS A 29 -2.296 -17.989 8.892 1.00 0.00 N ATOM 0 H LYS A 29 3.538 -16.509 10.291 1.00 0.00 H new ATOM 0 HA LYS A 29 3.670 -19.260 11.302 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.837 -19.904 9.748 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.274 -18.652 10.837 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.628 -16.944 9.078 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.230 -18.177 7.988 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.054 -17.857 7.390 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.005 -19.377 8.261 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.760 -18.251 10.327 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.736 -16.698 9.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.963 -17.611 9.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.439 -17.505 7.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.462 -19.008 8.771 1.00 0.00 H new ATOM 502 N VAL A 30 4.528 -18.082 8.339 1.00 0.00 N ATOM 503 CA VAL A 30 5.367 -18.406 7.186 1.00 0.00 C ATOM 504 C VAL A 30 6.826 -17.938 7.301 1.00 0.00 C ATOM 505 O VAL A 30 7.556 -18.353 8.200 1.00 0.00 O ATOM 506 CB VAL A 30 4.740 -17.859 5.883 1.00 0.00 C ATOM 507 CG1 VAL A 30 3.527 -18.683 5.488 1.00 0.00 C ATOM 508 CG2 VAL A 30 4.358 -16.393 6.037 1.00 0.00 C ATOM 0 H VAL A 30 4.108 -17.153 8.316 1.00 0.00 H new ATOM 0 HA VAL A 30 5.404 -19.495 7.161 1.00 0.00 H new ATOM 0 HB VAL A 30 5.485 -17.936 5.091 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.099 -18.283 4.569 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.827 -19.719 5.328 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.783 -18.640 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.919 -16.032 5.107 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.633 -16.289 6.845 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.248 -15.808 6.270 1.00 0.00 H new ATOM 518 N ARG A 31 7.227 -17.073 6.375 1.00 0.00 N ATOM 519 CA ARG A 31 8.598 -16.576 6.281 1.00 0.00 C ATOM 520 C ARG A 31 8.785 -15.268 7.013 1.00 0.00 C ATOM 521 O ARG A 31 9.900 -14.885 7.370 1.00 0.00 O ATOM 522 CB ARG A 31 8.924 -16.353 4.817 1.00 0.00 C ATOM 523 CG ARG A 31 8.288 -15.097 4.239 1.00 0.00 C ATOM 524 CD ARG A 31 9.340 -14.204 3.642 1.00 0.00 C ATOM 525 NE ARG A 31 10.286 -13.712 4.640 1.00 0.00 N ATOM 526 CZ ARG A 31 11.411 -13.070 4.336 1.00 0.00 C ATOM 527 NH1 ARG A 31 11.722 -12.834 3.068 1.00 0.00 N ATOM 528 NH2 ARG A 31 12.228 -12.666 5.300 1.00 0.00 N ATOM 0 H ARG A 31 6.605 -16.693 5.662 1.00 0.00 H new ATOM 0 HA ARG A 31 9.256 -17.315 6.738 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.006 -16.290 4.699 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.590 -17.217 4.243 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.558 -15.369 3.477 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.749 -14.562 5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.882 -14.751 2.871 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.859 -13.357 3.153 1.00 0.00 H new ATOM 0 HE ARG A 31 10.072 -13.869 5.625 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.098 -13.145 2.323 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.585 -12.342 2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.994 -12.847 6.276 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.090 -12.174 5.065 1.00 0.00 H new ATOM 542 N GLY A 32 7.677 -14.605 7.224 1.00 0.00 N ATOM 543 CA GLY A 32 7.669 -13.315 7.857 1.00 0.00 C ATOM 544 C GLY A 32 8.607 -13.177 9.045 1.00 0.00 C ATOM 545 O GLY A 32 8.358 -13.733 10.114 1.00 0.00 O ATOM 0 H GLY A 32 6.753 -14.947 6.960 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.933 -12.561 7.115 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.654 -13.095 8.187 1.00 0.00 H new ATOM 549 N PRO A 33 9.719 -12.452 8.853 1.00 0.00 N ATOM 550 CA PRO A 33 10.679 -12.156 9.920 1.00 0.00 C ATOM 551 C PRO A 33 10.102 -11.114 10.885 1.00 0.00 C ATOM 552 O PRO A 33 9.249 -10.320 10.492 1.00 0.00 O ATOM 553 CB PRO A 33 11.882 -11.582 9.166 1.00 0.00 C ATOM 554 CG PRO A 33 11.318 -11.046 7.892 1.00 0.00 C ATOM 555 CD PRO A 33 10.151 -11.920 7.552 1.00 0.00 C ATOM 0 HA PRO A 33 10.930 -13.028 10.524 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.371 -10.797 9.742 1.00 0.00 H new ATOM 0 HB3 PRO A 33 12.631 -12.350 8.974 1.00 0.00 H new ATOM 0 HG2 PRO A 33 11.006 -10.008 8.011 1.00 0.00 H new ATOM 0 HG3 PRO A 33 12.064 -11.066 7.097 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.355 -11.354 7.067 1.00 0.00 H new ATOM 0 HD3 PRO A 33 10.436 -12.719 6.868 1.00 0.00 H new ATOM 563 N PRO A 34 10.555 -11.091 12.154 1.00 0.00 N ATOM 564 CA PRO A 34 10.045 -10.141 13.159 1.00 0.00 C ATOM 565 C PRO A 34 10.134 -8.689 12.709 1.00 0.00 C ATOM 566 O PRO A 34 11.217 -8.106 12.658 1.00 0.00 O ATOM 567 CB PRO A 34 10.933 -10.386 14.387 1.00 0.00 C ATOM 568 CG PRO A 34 12.098 -11.175 13.886 1.00 0.00 C ATOM 569 CD PRO A 34 11.594 -11.966 12.713 1.00 0.00 C ATOM 0 HA PRO A 34 8.984 -10.302 13.350 1.00 0.00 H new ATOM 0 HB2 PRO A 34 11.258 -9.445 14.830 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.392 -10.932 15.160 1.00 0.00 H new ATOM 0 HG2 PRO A 34 12.915 -10.517 13.590 1.00 0.00 H new ATOM 0 HG3 PRO A 34 12.485 -11.834 14.663 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.385 -12.167 11.991 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.189 -12.931 13.019 1.00 0.00 H new ATOM 577 N VAL A 35 8.974 -8.110 12.393 1.00 0.00 N ATOM 578 CA VAL A 35 8.890 -6.739 11.929 1.00 0.00 C ATOM 579 C VAL A 35 7.597 -6.082 12.397 1.00 0.00 C ATOM 580 O VAL A 35 6.612 -6.754 12.694 1.00 0.00 O ATOM 581 CB VAL A 35 8.939 -6.689 10.396 1.00 0.00 C ATOM 582 CG1 VAL A 35 8.906 -5.257 9.880 1.00 0.00 C ATOM 583 CG2 VAL A 35 10.174 -7.420 9.877 1.00 0.00 C ATOM 0 H VAL A 35 8.073 -8.584 12.454 1.00 0.00 H new ATOM 0 HA VAL A 35 9.740 -6.199 12.346 1.00 0.00 H new ATOM 0 HB VAL A 35 8.049 -7.194 10.019 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.942 -5.262 8.791 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.987 -4.772 10.210 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.765 -4.710 10.269 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.193 -7.375 8.788 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.071 -6.947 10.275 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.141 -8.462 10.196 1.00 0.00 H new ATOM 593 N SER A 36 7.624 -4.767 12.471 1.00 0.00 N ATOM 594 CA SER A 36 6.468 -3.980 12.876 1.00 0.00 C ATOM 595 C SER A 36 6.466 -2.636 12.151 1.00 0.00 C ATOM 596 O SER A 36 6.795 -1.610 12.746 1.00 0.00 O ATOM 597 CB SER A 36 6.475 -3.760 14.391 1.00 0.00 C ATOM 598 OG SER A 36 6.443 -4.995 15.087 1.00 0.00 O ATOM 0 H SER A 36 8.449 -4.208 12.252 1.00 0.00 H new ATOM 0 HA SER A 36 5.565 -4.528 12.608 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.366 -3.201 14.676 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.615 -3.155 14.678 1.00 0.00 H new ATOM 0 HG SER A 36 6.450 -4.827 16.052 1.00 0.00 H new ATOM 604 N CYS A 37 6.105 -2.637 10.866 1.00 0.00 N ATOM 605 CA CYS A 37 6.088 -1.395 10.097 1.00 0.00 C ATOM 606 C CYS A 37 4.702 -1.109 9.514 1.00 0.00 C ATOM 607 O CYS A 37 4.413 -1.400 8.357 1.00 0.00 O ATOM 608 CB CYS A 37 7.183 -1.413 9.014 1.00 0.00 C ATOM 609 SG CYS A 37 6.697 -2.002 7.349 1.00 0.00 S ATOM 0 H CYS A 37 5.826 -3.468 10.345 1.00 0.00 H new ATOM 0 HA CYS A 37 6.311 -0.572 10.777 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.577 -0.402 8.914 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.001 -2.040 9.370 1.00 0.00 H new ATOM 614 N ILE A 38 3.838 -0.529 10.340 1.00 0.00 N ATOM 615 CA ILE A 38 2.484 -0.195 9.918 1.00 0.00 C ATOM 616 C ILE A 38 2.010 1.086 10.579 1.00 0.00 C ATOM 617 O ILE A 38 1.469 1.969 9.916 1.00 0.00 O ATOM 618 CB ILE A 38 1.502 -1.343 10.234 1.00 0.00 C ATOM 619 CG1 ILE A 38 1.829 -2.571 9.381 1.00 0.00 C ATOM 620 CG2 ILE A 38 0.060 -0.904 10.014 1.00 0.00 C ATOM 621 CD1 ILE A 38 1.629 -2.345 7.896 1.00 0.00 C ATOM 0 H ILE A 38 4.052 -0.281 11.306 1.00 0.00 H new ATOM 0 HA ILE A 38 2.506 -0.045 8.839 1.00 0.00 H new ATOM 0 HB ILE A 38 1.614 -1.609 11.285 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.864 -2.863 9.560 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.203 -3.404 9.702 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.611 -1.731 10.244 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.167 -0.061 10.666 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.075 -0.605 8.974 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.879 -3.256 7.352 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.588 -2.083 7.705 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.275 -1.534 7.561 1.00 0.00 H new ATOM 633 N LYS A 39 2.210 1.184 11.884 1.00 0.00 N ATOM 634 CA LYS A 39 1.820 2.382 12.613 1.00 0.00 C ATOM 635 C LYS A 39 3.011 3.322 12.692 1.00 0.00 C ATOM 636 O LYS A 39 3.062 4.236 13.516 1.00 0.00 O ATOM 637 CB LYS A 39 1.274 2.060 14.010 1.00 0.00 C ATOM 638 CG LYS A 39 1.578 0.652 14.502 1.00 0.00 C ATOM 639 CD LYS A 39 0.646 -0.378 13.880 1.00 0.00 C ATOM 640 CE LYS A 39 0.850 -1.754 14.494 1.00 0.00 C ATOM 641 NZ LYS A 39 -0.012 -2.782 13.850 1.00 0.00 N ATOM 0 H LYS A 39 2.636 0.456 12.457 1.00 0.00 H new ATOM 0 HA LYS A 39 1.006 2.866 12.073 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.687 2.776 14.721 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.193 2.203 14.005 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.611 0.399 14.263 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.484 0.618 15.587 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.389 -0.066 14.020 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.822 -0.428 12.805 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.896 -2.044 14.396 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.630 -1.712 15.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.157 -3.706 14.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.011 -2.519 13.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.216 -2.841 12.837 1.00 0.00 H new ATOM 655 N ARG A 40 3.971 3.063 11.814 1.00 0.00 N ATOM 656 CA ARG A 40 5.178 3.862 11.706 1.00 0.00 C ATOM 657 C ARG A 40 5.494 4.091 10.240 1.00 0.00 C ATOM 658 O ARG A 40 5.142 3.277 9.388 1.00 0.00 O ATOM 659 CB ARG A 40 6.367 3.187 12.389 1.00 0.00 C ATOM 660 CG ARG A 40 6.343 1.666 12.333 1.00 0.00 C ATOM 661 CD ARG A 40 5.427 1.073 13.393 1.00 0.00 C ATOM 662 NE ARG A 40 5.781 1.522 14.737 1.00 0.00 N ATOM 663 CZ ARG A 40 5.448 0.867 15.846 1.00 0.00 C ATOM 664 NH1 ARG A 40 4.759 -0.265 15.772 1.00 0.00 N ATOM 665 NH2 ARG A 40 5.807 1.342 17.031 1.00 0.00 N ATOM 0 H ARG A 40 3.931 2.287 11.154 1.00 0.00 H new ATOM 0 HA ARG A 40 5.003 4.813 12.209 1.00 0.00 H new ATOM 0 HB2 ARG A 40 7.287 3.541 11.924 1.00 0.00 H new ATOM 0 HB3 ARG A 40 6.397 3.500 13.433 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.011 1.344 11.346 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.354 1.282 12.471 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.396 1.352 13.178 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.479 -0.015 13.349 1.00 0.00 H new ATOM 0 HE ARG A 40 6.314 2.387 14.831 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.483 -0.636 14.863 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.506 -0.764 16.624 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.339 2.210 17.093 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.551 0.839 17.881 1.00 0.00 H new ATOM 679 N ASP A 41 6.156 5.195 9.950 1.00 0.00 N ATOM 680 CA ASP A 41 6.490 5.536 8.590 1.00 0.00 C ATOM 681 C ASP A 41 7.803 6.291 8.560 1.00 0.00 C ATOM 682 O ASP A 41 7.928 7.331 7.913 1.00 0.00 O ATOM 683 CB ASP A 41 5.362 6.345 7.965 1.00 0.00 C ATOM 684 CG ASP A 41 5.096 7.642 8.704 1.00 0.00 C ATOM 685 OD1 ASP A 41 4.425 7.598 9.757 1.00 0.00 O ATOM 686 OD2 ASP A 41 5.559 8.700 8.230 1.00 0.00 O ATOM 0 H ASP A 41 6.472 5.871 10.646 1.00 0.00 H new ATOM 0 HA ASP A 41 6.611 4.627 8.002 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.611 6.567 6.927 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.452 5.745 7.953 1.00 0.00 H new ATOM 691 N SER A 42 8.767 5.758 9.302 1.00 0.00 N ATOM 692 CA SER A 42 10.100 6.327 9.388 1.00 0.00 C ATOM 693 C SER A 42 10.638 6.638 7.991 1.00 0.00 C ATOM 694 O SER A 42 9.976 6.345 6.996 1.00 0.00 O ATOM 695 CB SER A 42 11.007 5.321 10.102 1.00 0.00 C ATOM 696 OG SER A 42 11.258 5.716 11.439 1.00 0.00 O ATOM 0 H SER A 42 8.642 4.915 9.862 1.00 0.00 H new ATOM 0 HA SER A 42 10.071 7.262 9.948 1.00 0.00 H new ATOM 0 HB2 SER A 42 10.540 4.336 10.093 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.950 5.232 9.563 1.00 0.00 H new ATOM 0 HG SER A 42 11.838 5.055 11.872 1.00 0.00 H new ATOM 702 N PRO A 43 11.834 7.249 7.879 1.00 0.00 N ATOM 703 CA PRO A 43 12.423 7.559 6.572 1.00 0.00 C ATOM 704 C PRO A 43 12.652 6.308 5.720 1.00 0.00 C ATOM 705 O PRO A 43 13.398 6.349 4.741 1.00 0.00 O ATOM 706 CB PRO A 43 13.763 8.223 6.916 1.00 0.00 C ATOM 707 CG PRO A 43 14.029 7.863 8.338 1.00 0.00 C ATOM 708 CD PRO A 43 12.684 7.719 8.987 1.00 0.00 C ATOM 0 HA PRO A 43 11.763 8.192 5.979 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.559 7.863 6.264 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.710 9.304 6.788 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.596 6.935 8.406 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.620 8.634 8.832 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.707 7.005 9.810 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.329 8.665 9.396 1.00 0.00 H new ATOM 716 N ILE A 44 12.009 5.198 6.092 1.00 0.00 N ATOM 717 CA ILE A 44 12.147 3.953 5.346 1.00 0.00 C ATOM 718 C ILE A 44 10.804 3.545 4.746 1.00 0.00 C ATOM 719 O ILE A 44 10.671 2.484 4.136 1.00 0.00 O ATOM 720 CB ILE A 44 12.674 2.815 6.248 1.00 0.00 C ATOM 721 CG1 ILE A 44 13.823 3.323 7.123 1.00 0.00 C ATOM 722 CG2 ILE A 44 13.132 1.633 5.404 1.00 0.00 C ATOM 723 CD1 ILE A 44 14.285 2.322 8.161 1.00 0.00 C ATOM 0 H ILE A 44 11.392 5.140 6.902 1.00 0.00 H new ATOM 0 HA ILE A 44 12.868 4.124 4.546 1.00 0.00 H new ATOM 0 HB ILE A 44 11.863 2.481 6.895 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.666 3.586 6.484 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.508 4.237 7.627 1.00 0.00 H new ATOM 0 HG21 ILE A 44 13.500 0.841 6.056 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.294 1.259 4.816 1.00 0.00 H new ATOM 0 HG23 ILE A 44 13.931 1.952 4.734 1.00 0.00 H new ATOM 0 HD11 ILE A 44 15.101 2.751 8.743 1.00 0.00 H new ATOM 0 HD12 ILE A 44 13.456 2.077 8.825 1.00 0.00 H new ATOM 0 HD13 ILE A 44 14.632 1.416 7.664 1.00 0.00 H new ATOM 735 N GLN A 45 9.808 4.410 4.918 1.00 0.00 N ATOM 736 CA GLN A 45 8.468 4.156 4.403 1.00 0.00 C ATOM 737 C GLN A 45 7.896 5.396 3.725 1.00 0.00 C ATOM 738 O GLN A 45 7.672 5.408 2.515 1.00 0.00 O ATOM 739 CB GLN A 45 7.541 3.728 5.539 1.00 0.00 C ATOM 740 CG GLN A 45 7.939 2.418 6.198 1.00 0.00 C ATOM 741 CD GLN A 45 7.103 2.122 7.425 1.00 0.00 C ATOM 742 OE1 GLN A 45 6.070 1.457 7.343 1.00 0.00 O ATOM 743 NE2 GLN A 45 7.545 2.621 8.573 1.00 0.00 N ATOM 0 H GLN A 45 9.906 5.297 5.413 1.00 0.00 H new ATOM 0 HA GLN A 45 8.539 3.356 3.666 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.523 4.513 6.295 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.526 3.635 5.151 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.831 1.604 5.481 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.992 2.458 6.478 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.407 3.166 8.594 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.023 2.459 9.434 1.00 0.00 H new ATOM 752 N CYS A 46 7.656 6.435 4.524 1.00 0.00 N ATOM 753 CA CYS A 46 7.100 7.688 4.024 1.00 0.00 C ATOM 754 C CYS A 46 7.950 8.266 2.894 1.00 0.00 C ATOM 755 O CYS A 46 8.858 9.062 3.133 1.00 0.00 O ATOM 756 CB CYS A 46 6.991 8.704 5.164 1.00 0.00 C ATOM 757 SG CYS A 46 6.366 10.341 4.652 1.00 0.00 S ATOM 0 H CYS A 46 7.840 6.431 5.527 1.00 0.00 H new ATOM 0 HA CYS A 46 6.107 7.478 3.626 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.332 8.301 5.933 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.973 8.829 5.619 1.00 0.00 H new