USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 339 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 19 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 20 LYS NZ :NH3+ -159:sc= 0.893 (180deg=0) USER MOD Set 1.3: A 23 GLN : amide:sc= 0.46 K(o=1.4,f=-5.6!) USER MOD Single : A 1 SER N :NH3+ -147:sc= 0.00512 (180deg=0) USER MOD Single : A 1 SER OG : rot 56:sc= 0.406 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.24) USER MOD Single : A 17 THR OG1 : rot -21:sc= 1.07 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -145:sc= -0.126 (180deg=-0.615) USER MOD Single : A 25 SER OG : rot 62:sc= 1.23 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.349 K(o=-0.35,f=-1.1) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 33 SER OG : rot 180:sc= -0.152 USER MOD Single : A 35 HIS : no HD1:sc= -0.879 K(o=-0.88,f=-1.7) USER MOD Single : A 36 GLN : amide:sc= -0.214 X(o=-0.21,f=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.017) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -1.09 F(o=-3.3,f=-1.1) USER MOD Single : A 42 THR OG1 : rot 64:sc= 0.169 USER MOD Single : A 46 ASN : amide:sc= -2.18! X(o=-2.2!,f=-2) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.144 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.120 -29.675 6.365 1.00 0.00 N ATOM 2 CA SER A 1 9.007 -28.738 6.711 1.00 0.00 C ATOM 3 C SER A 1 9.557 -27.495 7.361 1.00 0.00 C ATOM 4 O SER A 1 9.308 -27.230 8.536 1.00 0.00 O ATOM 5 CB SER A 1 8.023 -29.412 7.696 1.00 0.00 C ATOM 6 OG SER A 1 8.716 -29.852 8.864 1.00 0.00 O ATOM 0 H1 SER A 1 9.879 -30.195 5.497 1.00 0.00 H new ATOM 0 H2 SER A 1 10.995 -29.134 6.212 1.00 0.00 H new ATOM 0 H3 SER A 1 10.261 -30.349 7.144 1.00 0.00 H new ATOM 0 HA SER A 1 8.486 -28.477 5.790 1.00 0.00 H new ATOM 0 HB2 SER A 1 7.237 -28.709 7.974 1.00 0.00 H new ATOM 0 HB3 SER A 1 7.537 -30.259 7.212 1.00 0.00 H new ATOM 0 HG SER A 1 9.185 -29.094 9.271 1.00 0.00 H new ATOM 14 N SER A 2 10.329 -26.700 6.586 1.00 0.00 N ATOM 15 CA SER A 2 10.897 -25.490 7.129 1.00 0.00 C ATOM 16 C SER A 2 10.609 -24.395 6.150 1.00 0.00 C ATOM 17 O SER A 2 10.558 -24.622 4.942 1.00 0.00 O ATOM 18 CB SER A 2 12.421 -25.562 7.329 1.00 0.00 C ATOM 19 OG SER A 2 12.744 -26.581 8.265 1.00 0.00 O ATOM 0 H SER A 2 10.557 -26.885 5.609 1.00 0.00 H new ATOM 0 HA SER A 2 10.456 -25.322 8.111 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.911 -25.764 6.377 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.795 -24.601 7.683 1.00 0.00 H new ATOM 0 HG SER A 2 13.716 -26.620 8.384 1.00 0.00 H new ATOM 25 N THR A 3 10.413 -23.163 6.665 1.00 0.00 N ATOM 26 CA THR A 3 10.133 -22.052 5.796 1.00 0.00 C ATOM 27 C THR A 3 11.458 -21.590 5.233 1.00 0.00 C ATOM 28 O THR A 3 12.421 -21.360 5.962 1.00 0.00 O ATOM 29 CB THR A 3 9.496 -20.882 6.513 1.00 0.00 C ATOM 30 OG1 THR A 3 8.290 -21.299 7.147 1.00 0.00 O ATOM 31 CG2 THR A 3 9.199 -19.777 5.495 1.00 0.00 C ATOM 0 H THR A 3 10.447 -22.937 7.659 1.00 0.00 H new ATOM 0 HA THR A 3 9.430 -22.383 5.032 1.00 0.00 H new ATOM 0 HB THR A 3 10.177 -20.503 7.275 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.884 -20.537 7.611 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.739 -18.929 6.002 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.128 -19.458 5.023 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.518 -20.157 4.734 1.00 0.00 H new ATOM 39 N PRO A 4 11.499 -21.457 3.916 1.00 0.00 N ATOM 40 CA PRO A 4 12.712 -21.019 3.206 1.00 0.00 C ATOM 41 C PRO A 4 13.130 -19.634 3.589 1.00 0.00 C ATOM 42 O PRO A 4 14.217 -19.427 4.125 1.00 0.00 O ATOM 43 CB PRO A 4 12.315 -21.070 1.715 1.00 0.00 C ATOM 44 CG PRO A 4 10.800 -21.048 1.716 1.00 0.00 C ATOM 45 CD PRO A 4 10.379 -21.719 3.004 1.00 0.00 C ATOM 0 HA PRO A 4 13.565 -21.652 3.448 1.00 0.00 H new ATOM 0 HB2 PRO A 4 12.722 -20.220 1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.697 -21.971 1.235 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.424 -20.026 1.666 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.401 -21.577 0.851 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.446 -21.303 3.386 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.218 -22.788 2.864 1.00 0.00 H new ATOM 53 N ASP A 5 12.264 -18.648 3.314 1.00 0.00 N ATOM 54 CA ASP A 5 12.588 -17.298 3.646 1.00 0.00 C ATOM 55 C ASP A 5 11.295 -16.519 3.656 1.00 0.00 C ATOM 56 O ASP A 5 10.297 -16.953 4.222 1.00 0.00 O ATOM 57 CB ASP A 5 13.537 -16.651 2.638 1.00 0.00 C ATOM 58 CG ASP A 5 14.255 -15.440 3.220 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.007 -15.620 4.211 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.055 -14.319 2.679 1.00 0.00 O ATOM 0 H ASP A 5 11.355 -18.779 2.870 1.00 0.00 H new ATOM 0 HA ASP A 5 13.093 -17.291 4.612 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.273 -17.385 2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.975 -16.348 1.755 1.00 0.00 H new ATOM 65 N GLY A 6 11.305 -15.340 3.016 1.00 0.00 N ATOM 66 CA GLY A 6 10.115 -14.521 2.980 1.00 0.00 C ATOM 67 C GLY A 6 10.354 -13.426 1.978 1.00 0.00 C ATOM 68 O GLY A 6 9.426 -12.947 1.341 1.00 0.00 O ATOM 0 H GLY A 6 12.113 -14.950 2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.247 -15.117 2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.907 -14.102 3.965 1.00 0.00 H new ATOM 72 N THR A 7 11.631 -13.003 1.829 1.00 0.00 N ATOM 73 CA THR A 7 11.948 -11.951 0.875 1.00 0.00 C ATOM 74 C THR A 7 12.475 -12.635 -0.342 1.00 0.00 C ATOM 75 O THR A 7 12.276 -12.186 -1.465 1.00 0.00 O ATOM 76 CB THR A 7 13.005 -10.988 1.371 1.00 0.00 C ATOM 77 OG1 THR A 7 12.491 -10.217 2.454 1.00 0.00 O ATOM 78 CG2 THR A 7 13.417 -10.069 0.216 1.00 0.00 C ATOM 0 H THR A 7 12.428 -13.371 2.348 1.00 0.00 H new ATOM 0 HA THR A 7 11.048 -11.363 0.694 1.00 0.00 H new ATOM 0 HB THR A 7 13.874 -11.543 1.725 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.181 -9.597 2.771 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.179 -9.370 0.561 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.818 -10.669 -0.601 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.547 -9.514 -0.135 1.00 0.00 H new ATOM 86 N TRP A 8 13.168 -13.744 -0.121 1.00 0.00 N ATOM 87 CA TRP A 8 13.722 -14.498 -1.200 1.00 0.00 C ATOM 88 C TRP A 8 12.565 -14.990 -2.070 1.00 0.00 C ATOM 89 O TRP A 8 12.674 -15.051 -3.290 1.00 0.00 O ATOM 90 CB TRP A 8 14.512 -15.720 -0.693 1.00 0.00 C ATOM 91 CG TRP A 8 14.287 -16.967 -1.497 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.042 -17.474 -2.504 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.176 -17.880 -1.331 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.487 -18.619 -2.973 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.336 -18.882 -2.260 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.113 -17.885 -0.483 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.448 -19.903 -2.363 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.204 -18.915 -0.578 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.371 -19.915 -1.512 1.00 0.00 C ATOM 0 H TRP A 8 13.352 -14.130 0.805 1.00 0.00 H new ATOM 0 HA TRP A 8 14.408 -13.861 -1.759 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.576 -15.481 -0.701 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.237 -15.913 0.344 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.953 -17.030 -2.878 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.860 -19.192 -3.730 1.00 0.00 H new ATOM 0 HE3 TRP A 8 11.985 -17.100 0.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.585 -20.685 -3.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.352 -18.940 0.086 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.648 -20.715 -1.575 1.00 0.00 H new ATOM 110 N VAL A 9 11.439 -15.347 -1.433 1.00 0.00 N ATOM 111 CA VAL A 9 10.294 -15.842 -2.181 1.00 0.00 C ATOM 112 C VAL A 9 9.696 -14.691 -2.957 1.00 0.00 C ATOM 113 O VAL A 9 9.049 -14.895 -3.980 1.00 0.00 O ATOM 114 CB VAL A 9 9.225 -16.414 -1.305 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.652 -15.287 -0.438 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.180 -17.058 -2.197 1.00 0.00 C ATOM 0 H VAL A 9 11.306 -15.301 -0.423 1.00 0.00 H new ATOM 0 HA VAL A 9 10.652 -16.640 -2.831 1.00 0.00 H new ATOM 0 HB VAL A 9 9.610 -17.181 -0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.870 -15.686 0.208 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.446 -14.860 0.175 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.232 -14.512 -1.079 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.388 -17.483 -1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.757 -16.306 -2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.643 -17.848 -2.789 1.00 0.00 H new ATOM 126 N LYS A 10 9.904 -13.456 -2.480 1.00 0.00 N ATOM 127 CA LYS A 10 9.353 -12.313 -3.184 1.00 0.00 C ATOM 128 C LYS A 10 10.018 -12.262 -4.534 1.00 0.00 C ATOM 129 O LYS A 10 9.478 -11.711 -5.481 1.00 0.00 O ATOM 130 CB LYS A 10 9.605 -10.967 -2.477 1.00 0.00 C ATOM 131 CG LYS A 10 8.811 -10.831 -1.179 1.00 0.00 C ATOM 132 CD LYS A 10 9.065 -9.495 -0.473 1.00 0.00 C ATOM 133 CE LYS A 10 8.269 -9.359 0.825 1.00 0.00 C ATOM 134 NZ LYS A 10 8.557 -8.059 1.472 1.00 0.00 N ATOM 0 H LYS A 10 10.433 -13.236 -1.636 1.00 0.00 H new ATOM 0 HA LYS A 10 8.272 -12.444 -3.236 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.669 -10.867 -2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.339 -10.151 -3.149 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.747 -10.927 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.075 -11.649 -0.508 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.129 -9.399 -0.255 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.802 -8.677 -1.144 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.202 -9.440 0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.523 -10.174 1.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.009 -7.981 2.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.572 -7.997 1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.292 -7.285 0.830 1.00 0.00 H new ATOM 148 N CYS A 11 11.227 -12.848 -4.632 1.00 0.00 N ATOM 149 CA CYS A 11 11.936 -12.860 -5.887 1.00 0.00 C ATOM 150 C CYS A 11 11.267 -13.886 -6.748 1.00 0.00 C ATOM 151 O CYS A 11 11.054 -13.674 -7.939 1.00 0.00 O ATOM 152 CB CYS A 11 13.423 -13.254 -5.741 1.00 0.00 C ATOM 153 SG CYS A 11 14.041 -14.104 -7.221 1.00 0.00 S ATOM 0 H CYS A 11 11.711 -13.307 -3.860 1.00 0.00 H new ATOM 0 HA CYS A 11 11.911 -11.855 -6.308 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.020 -12.360 -5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.544 -13.901 -4.872 1.00 0.00 H new ATOM 158 N ARG A 12 10.925 -15.034 -6.141 1.00 0.00 N ATOM 159 CA ARG A 12 10.281 -16.081 -6.868 1.00 0.00 C ATOM 160 C ARG A 12 9.031 -15.516 -7.455 1.00 0.00 C ATOM 161 O ARG A 12 8.717 -15.738 -8.615 1.00 0.00 O ATOM 162 CB ARG A 12 9.870 -17.245 -5.969 1.00 0.00 C ATOM 163 CG ARG A 12 11.048 -17.930 -5.327 1.00 0.00 C ATOM 164 CD ARG A 12 11.647 -19.003 -6.214 1.00 0.00 C ATOM 165 NE ARG A 12 12.696 -19.706 -5.444 1.00 0.00 N ATOM 166 CZ ARG A 12 13.115 -20.954 -5.827 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.551 -21.561 -6.911 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.090 -21.594 -5.119 1.00 0.00 N ATOM 0 H ARG A 12 11.092 -15.237 -5.155 1.00 0.00 H new ATOM 0 HA ARG A 12 10.979 -16.453 -7.618 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.200 -16.879 -5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.309 -17.972 -6.557 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.812 -17.189 -5.092 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.735 -18.376 -4.383 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.877 -19.704 -6.535 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.070 -18.559 -7.115 1.00 0.00 H new ATOM 0 HE ARG A 12 13.109 -19.261 -4.625 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.817 -21.086 -7.437 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.863 -22.489 -7.195 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.507 -21.144 -4.304 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.401 -22.522 -5.404 1.00 0.00 H new ATOM 182 N HIS A 13 8.300 -14.766 -6.645 1.00 0.00 N ATOM 183 CA HIS A 13 7.054 -14.178 -7.101 1.00 0.00 C ATOM 184 C HIS A 13 7.373 -13.062 -8.088 1.00 0.00 C ATOM 185 O HIS A 13 6.686 -12.894 -9.088 1.00 0.00 O ATOM 186 CB HIS A 13 6.231 -13.577 -5.956 1.00 0.00 C ATOM 187 CG HIS A 13 5.072 -12.755 -6.423 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.941 -13.374 -6.950 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.916 -11.404 -6.425 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.135 -12.372 -7.254 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.675 -11.170 -6.957 1.00 0.00 N ATOM 0 H HIS A 13 8.546 -14.553 -5.678 1.00 0.00 H new ATOM 0 HA HIS A 13 6.466 -14.974 -7.558 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.863 -14.383 -5.322 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.881 -12.957 -5.338 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.625 -10.667 -6.078 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.155 -12.500 -7.690 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.240 -10.259 -7.102 1.00 0.00 H new ATOM 199 N ASP A 14 8.422 -12.283 -7.803 1.00 0.00 N ATOM 200 CA ASP A 14 8.781 -11.170 -8.686 1.00 0.00 C ATOM 201 C ASP A 14 9.065 -11.717 -10.075 1.00 0.00 C ATOM 202 O ASP A 14 8.511 -11.244 -11.057 1.00 0.00 O ATOM 203 CB ASP A 14 10.036 -10.412 -8.223 1.00 0.00 C ATOM 204 CG ASP A 14 10.227 -9.103 -8.978 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.344 -8.215 -8.854 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.260 -8.975 -9.686 1.00 0.00 O ATOM 0 H ASP A 14 9.024 -12.398 -6.988 1.00 0.00 H new ATOM 0 HA ASP A 14 7.941 -10.476 -8.675 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.961 -10.206 -7.155 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.913 -11.043 -8.365 1.00 0.00 H new ATOM 211 N CYS A 15 9.938 -12.730 -10.168 1.00 0.00 N ATOM 212 CA CYS A 15 10.271 -13.281 -11.474 1.00 0.00 C ATOM 213 C CYS A 15 9.072 -14.013 -11.978 1.00 0.00 C ATOM 214 O CYS A 15 8.854 -14.106 -13.175 1.00 0.00 O ATOM 215 CB CYS A 15 11.460 -14.276 -11.444 1.00 0.00 C ATOM 216 SG CYS A 15 13.031 -13.439 -11.030 1.00 0.00 S ATOM 0 H CYS A 15 10.410 -13.168 -9.377 1.00 0.00 H new ATOM 0 HA CYS A 15 10.564 -12.448 -12.113 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.261 -15.059 -10.712 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.552 -14.763 -12.415 1.00 0.00 H new ATOM 221 N PHE A 16 8.269 -14.555 -11.060 1.00 0.00 N ATOM 222 CA PHE A 16 7.096 -15.292 -11.464 1.00 0.00 C ATOM 223 C PHE A 16 6.195 -14.364 -12.214 1.00 0.00 C ATOM 224 O PHE A 16 5.735 -14.681 -13.291 1.00 0.00 O ATOM 225 CB PHE A 16 6.315 -15.843 -10.298 1.00 0.00 C ATOM 226 CG PHE A 16 5.136 -16.631 -10.697 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.275 -17.730 -11.516 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.883 -16.285 -10.248 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.179 -18.470 -11.874 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.787 -17.026 -10.612 1.00 0.00 C ATOM 231 CZ PHE A 16 2.936 -18.117 -11.421 1.00 0.00 C ATOM 0 H PHE A 16 8.415 -14.493 -10.052 1.00 0.00 H new ATOM 0 HA PHE A 16 7.434 -16.133 -12.070 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.972 -16.469 -9.694 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.992 -15.017 -9.665 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.253 -18.010 -11.878 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.761 -15.426 -9.606 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.295 -19.332 -12.514 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.805 -16.747 -10.259 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.073 -18.701 -11.703 1.00 0.00 H new ATOM 241 N THR A 17 5.933 -13.185 -11.644 1.00 0.00 N ATOM 242 CA THR A 17 5.051 -12.238 -12.306 1.00 0.00 C ATOM 243 C THR A 17 5.697 -11.834 -13.603 1.00 0.00 C ATOM 244 O THR A 17 5.024 -11.660 -14.612 1.00 0.00 O ATOM 245 CB THR A 17 4.801 -10.989 -11.502 1.00 0.00 C ATOM 246 OG1 THR A 17 6.034 -10.347 -11.184 1.00 0.00 O ATOM 247 CG2 THR A 17 4.064 -11.377 -10.224 1.00 0.00 C ATOM 0 H THR A 17 6.311 -12.874 -10.749 1.00 0.00 H new ATOM 0 HA THR A 17 4.089 -12.731 -12.446 1.00 0.00 H new ATOM 0 HB THR A 17 4.198 -10.291 -12.083 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.767 -10.994 -11.251 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.874 -10.484 -9.628 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.116 -11.851 -10.480 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.674 -12.074 -9.649 1.00 0.00 H new ATOM 255 N LYS A 18 7.027 -11.675 -13.589 1.00 0.00 N ATOM 256 CA LYS A 18 7.727 -11.290 -14.795 1.00 0.00 C ATOM 257 C LYS A 18 7.543 -12.393 -15.801 1.00 0.00 C ATOM 258 O LYS A 18 7.541 -12.157 -17.008 1.00 0.00 O ATOM 259 CB LYS A 18 9.229 -11.100 -14.588 1.00 0.00 C ATOM 260 CG LYS A 18 9.587 -9.665 -14.259 1.00 0.00 C ATOM 261 CD LYS A 18 8.747 -9.104 -13.117 1.00 0.00 C ATOM 262 CE LYS A 18 8.145 -7.742 -13.445 1.00 0.00 C ATOM 263 NZ LYS A 18 9.206 -6.714 -13.532 1.00 0.00 N ATOM 0 H LYS A 18 7.619 -11.806 -12.769 1.00 0.00 H new ATOM 0 HA LYS A 18 7.316 -10.335 -15.123 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.568 -11.751 -13.782 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.759 -11.407 -15.489 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.642 -9.609 -13.992 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.449 -9.046 -15.146 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.945 -9.804 -12.883 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.366 -9.018 -12.224 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.603 -7.795 -14.389 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.422 -7.463 -12.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.779 -5.793 -13.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.705 -6.652 -12.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.881 -6.974 -14.280 1.00 0.00 H new ATOM 277 N TYR A 19 7.385 -13.626 -15.309 1.00 0.00 N ATOM 278 CA TYR A 19 7.220 -14.745 -16.190 1.00 0.00 C ATOM 279 C TYR A 19 5.781 -14.778 -16.646 1.00 0.00 C ATOM 280 O TYR A 19 5.500 -14.938 -17.825 1.00 0.00 O ATOM 281 CB TYR A 19 7.533 -16.070 -15.521 1.00 0.00 C ATOM 282 CG TYR A 19 6.838 -17.214 -16.133 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.290 -17.759 -17.314 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.722 -17.741 -15.534 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.636 -18.815 -17.883 1.00 0.00 C ATOM 286 CE2 TYR A 19 5.067 -18.797 -16.101 1.00 0.00 C ATOM 287 CZ TYR A 19 5.523 -19.337 -17.278 1.00 0.00 C ATOM 288 OH TYR A 19 4.848 -20.428 -17.864 1.00 0.00 O ATOM 0 H TYR A 19 7.370 -13.855 -14.315 1.00 0.00 H new ATOM 0 HA TYR A 19 7.916 -14.619 -17.020 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.608 -16.244 -15.562 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.260 -16.010 -14.468 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.167 -17.349 -17.793 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.359 -17.318 -14.609 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.996 -19.238 -18.809 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.190 -19.207 -15.623 1.00 0.00 H new ATOM 0 HH TYR A 19 4.081 -20.675 -17.307 1.00 0.00 H new ATOM 298 N LYS A 20 4.847 -14.642 -15.697 1.00 0.00 N ATOM 299 CA LYS A 20 3.436 -14.665 -16.041 1.00 0.00 C ATOM 300 C LYS A 20 3.198 -13.580 -17.019 1.00 0.00 C ATOM 301 O LYS A 20 2.325 -13.676 -17.866 1.00 0.00 O ATOM 302 CB LYS A 20 2.537 -14.421 -14.853 1.00 0.00 C ATOM 303 CG LYS A 20 2.725 -15.457 -13.787 1.00 0.00 C ATOM 304 CD LYS A 20 2.264 -16.847 -14.232 1.00 0.00 C ATOM 305 CE LYS A 20 0.815 -17.132 -13.856 1.00 0.00 C ATOM 306 NZ LYS A 20 0.416 -18.478 -14.325 1.00 0.00 N ATOM 0 H LYS A 20 5.046 -14.517 -14.704 1.00 0.00 H new ATOM 0 HA LYS A 20 3.202 -15.654 -16.435 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.742 -13.434 -14.440 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.497 -14.420 -15.179 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.778 -15.499 -13.508 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.170 -15.162 -12.896 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.379 -16.935 -15.312 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.908 -17.601 -13.780 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.693 -17.066 -12.775 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.163 -16.378 -14.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.621 -18.529 -14.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.832 -18.657 -15.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.755 -19.195 -13.652 1.00 0.00 H new ATOM 320 N SER A 21 3.976 -12.517 -16.912 1.00 0.00 N ATOM 321 CA SER A 21 3.824 -11.403 -17.832 1.00 0.00 C ATOM 322 C SER A 21 4.031 -11.948 -19.231 1.00 0.00 C ATOM 323 O SER A 21 3.396 -11.506 -20.181 1.00 0.00 O ATOM 324 CB SER A 21 4.848 -10.272 -17.603 1.00 0.00 C ATOM 325 OG SER A 21 4.601 -9.198 -18.505 1.00 0.00 O ATOM 0 H SER A 21 4.707 -12.401 -16.210 1.00 0.00 H new ATOM 0 HA SER A 21 2.834 -10.973 -17.677 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.784 -9.916 -16.575 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.859 -10.652 -17.746 1.00 0.00 H new ATOM 0 HG SER A 21 5.255 -8.484 -18.351 1.00 0.00 H new ATOM 331 N CYS A 22 4.949 -12.931 -19.364 1.00 0.00 N ATOM 332 CA CYS A 22 5.219 -13.518 -20.665 1.00 0.00 C ATOM 333 C CYS A 22 4.012 -14.320 -21.073 1.00 0.00 C ATOM 334 O CYS A 22 3.597 -14.290 -22.225 1.00 0.00 O ATOM 335 CB CYS A 22 6.427 -14.467 -20.660 1.00 0.00 C ATOM 336 SG CYS A 22 6.644 -15.277 -22.277 1.00 0.00 S ATOM 0 H CYS A 22 5.497 -13.318 -18.596 1.00 0.00 H new ATOM 0 HA CYS A 22 5.439 -12.701 -21.352 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.329 -13.909 -20.407 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.293 -15.224 -19.887 1.00 0.00 H new ATOM 341 N GLN A 23 3.433 -15.064 -20.120 1.00 0.00 N ATOM 342 CA GLN A 23 2.270 -15.882 -20.434 1.00 0.00 C ATOM 343 C GLN A 23 1.140 -14.954 -20.816 1.00 0.00 C ATOM 344 O GLN A 23 0.231 -15.336 -21.551 1.00 0.00 O ATOM 345 CB GLN A 23 1.795 -16.760 -19.252 1.00 0.00 C ATOM 346 CG GLN A 23 2.736 -17.940 -18.983 1.00 0.00 C ATOM 347 CD GLN A 23 2.029 -18.911 -18.047 1.00 0.00 C ATOM 348 OE1 GLN A 23 1.738 -18.585 -16.902 1.00 0.00 O ATOM 349 NE2 GLN A 23 1.743 -20.138 -18.550 1.00 0.00 N ATOM 0 H GLN A 23 3.747 -15.112 -19.151 1.00 0.00 H new ATOM 0 HA GLN A 23 2.554 -16.557 -21.241 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.721 -16.146 -18.354 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.795 -17.138 -19.463 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.999 -18.436 -19.917 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.666 -17.590 -18.535 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.003 -20.369 -19.509 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.268 -20.829 -17.969 1.00 0.00 H new ATOM 358 N MET A 24 1.183 -13.705 -20.317 1.00 0.00 N ATOM 359 CA MET A 24 0.143 -12.761 -20.636 1.00 0.00 C ATOM 360 C MET A 24 0.505 -12.130 -21.945 1.00 0.00 C ATOM 361 O MET A 24 -0.347 -11.588 -22.649 1.00 0.00 O ATOM 362 CB MET A 24 0.005 -11.651 -19.605 1.00 0.00 C ATOM 363 CG MET A 24 -0.474 -12.168 -18.258 1.00 0.00 C ATOM 364 SD MET A 24 -2.216 -12.692 -18.277 1.00 0.00 S ATOM 365 CE MET A 24 -1.850 -14.471 -18.321 1.00 0.00 C ATOM 0 H MET A 24 1.918 -13.349 -19.706 1.00 0.00 H new ATOM 0 HA MET A 24 -0.805 -13.299 -20.663 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.967 -11.154 -19.479 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.695 -10.901 -19.973 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.150 -13.009 -17.955 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.343 -11.388 -17.508 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.599 -14.982 -18.926 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.863 -14.629 -18.756 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.868 -14.871 -17.307 1.00 0.00 H new ATOM 375 N SER A 25 1.797 -12.191 -22.296 1.00 0.00 N ATOM 376 CA SER A 25 2.245 -11.607 -23.540 1.00 0.00 C ATOM 377 C SER A 25 1.857 -12.546 -24.644 1.00 0.00 C ATOM 378 O SER A 25 1.487 -13.694 -24.406 1.00 0.00 O ATOM 379 CB SER A 25 3.769 -11.402 -23.611 1.00 0.00 C ATOM 380 OG SER A 25 4.185 -10.477 -22.614 1.00 0.00 O ATOM 0 H SER A 25 2.528 -12.633 -21.739 1.00 0.00 H new ATOM 0 HA SER A 25 1.783 -10.624 -23.626 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.279 -12.355 -23.469 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.049 -11.035 -24.598 1.00 0.00 H new ATOM 0 HG SER A 25 3.977 -10.837 -21.727 1.00 0.00 H new ATOM 386 N ASP A 26 1.945 -12.057 -25.893 1.00 0.00 N ATOM 387 CA ASP A 26 1.593 -12.875 -27.028 1.00 0.00 C ATOM 388 C ASP A 26 2.826 -13.629 -27.434 1.00 0.00 C ATOM 389 O ASP A 26 2.838 -14.320 -28.450 1.00 0.00 O ATOM 390 CB ASP A 26 1.129 -12.062 -28.233 1.00 0.00 C ATOM 391 CG ASP A 26 -0.238 -11.432 -28.009 1.00 0.00 C ATOM 392 OD1 ASP A 26 -0.939 -11.862 -27.054 1.00 0.00 O ATOM 393 OD2 ASP A 26 -0.600 -10.513 -28.789 1.00 0.00 O ATOM 0 H ASP A 26 2.254 -11.112 -26.123 1.00 0.00 H new ATOM 0 HA ASP A 26 0.768 -13.523 -26.732 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.858 -11.279 -28.444 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.091 -12.707 -29.111 1.00 0.00 H new ATOM 398 N SER A 27 3.897 -13.502 -26.636 1.00 0.00 N ATOM 399 CA SER A 27 5.129 -14.191 -26.959 1.00 0.00 C ATOM 400 C SER A 27 4.966 -15.606 -26.506 1.00 0.00 C ATOM 401 O SER A 27 5.757 -16.481 -26.851 1.00 0.00 O ATOM 402 CB SER A 27 6.365 -13.604 -26.254 1.00 0.00 C ATOM 403 OG SER A 27 6.583 -12.267 -26.684 1.00 0.00 O ATOM 0 H SER A 27 3.925 -12.940 -25.785 1.00 0.00 H new ATOM 0 HA SER A 27 5.300 -14.093 -28.031 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.223 -13.628 -25.174 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.242 -14.213 -26.474 1.00 0.00 H new ATOM 0 HG SER A 27 7.370 -11.901 -26.229 1.00 0.00 H new ATOM 409 N CYS A 28 3.917 -15.851 -25.712 1.00 0.00 N ATOM 410 CA CYS A 28 3.668 -17.177 -25.221 1.00 0.00 C ATOM 411 C CYS A 28 2.728 -17.828 -26.198 1.00 0.00 C ATOM 412 O CYS A 28 1.587 -18.142 -25.869 1.00 0.00 O ATOM 413 CB CYS A 28 3.005 -17.178 -23.828 1.00 0.00 C ATOM 414 SG CYS A 28 2.994 -18.844 -23.066 1.00 0.00 S ATOM 0 H CYS A 28 3.245 -15.147 -25.409 1.00 0.00 H new ATOM 0 HA CYS A 28 4.617 -17.705 -25.126 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.536 -16.485 -23.175 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.981 -16.814 -23.915 1.00 0.00 H new ATOM 419 N HIS A 29 3.212 -18.038 -27.441 1.00 0.00 N ATOM 420 CA HIS A 29 2.383 -18.655 -28.452 1.00 0.00 C ATOM 421 C HIS A 29 2.949 -20.016 -28.722 1.00 0.00 C ATOM 422 O HIS A 29 2.220 -20.953 -29.040 1.00 0.00 O ATOM 423 CB HIS A 29 2.362 -17.877 -29.775 1.00 0.00 C ATOM 424 CG HIS A 29 3.729 -17.625 -30.345 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.259 -18.486 -31.301 1.00 0.00 N ATOM 426 CD2 HIS A 29 4.613 -16.627 -30.069 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.448 -17.977 -31.573 1.00 0.00 C ATOM 428 NE2 HIS A 29 5.706 -16.862 -30.860 1.00 0.00 N ATOM 0 H HIS A 29 4.153 -17.790 -27.746 1.00 0.00 H new ATOM 0 HA HIS A 29 1.360 -18.683 -28.078 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.770 -18.431 -30.503 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.861 -16.922 -29.617 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.828 -19.320 -31.701 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.480 -15.815 -29.369 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.136 -18.406 -32.286 1.00 0.00 H new ATOM 436 N ASP A 30 4.281 -20.145 -28.597 1.00 0.00 N ATOM 437 CA ASP A 30 4.908 -21.415 -28.838 1.00 0.00 C ATOM 438 C ASP A 30 5.226 -21.996 -27.507 1.00 0.00 C ATOM 439 O ASP A 30 5.547 -21.285 -26.567 1.00 0.00 O ATOM 440 CB ASP A 30 6.218 -21.316 -29.644 1.00 0.00 C ATOM 441 CG ASP A 30 5.962 -21.170 -31.138 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.797 -21.387 -31.563 1.00 0.00 O ATOM 443 OD2 ASP A 30 6.928 -20.840 -31.872 1.00 0.00 O ATOM 0 H ASP A 30 4.916 -19.391 -28.335 1.00 0.00 H new ATOM 0 HA ASP A 30 4.223 -22.024 -29.428 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.797 -20.463 -29.291 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.821 -22.206 -29.465 1.00 0.00 H new ATOM 448 N GLU A 31 5.146 -23.322 -27.409 1.00 0.00 N ATOM 449 CA GLU A 31 5.427 -23.982 -26.152 1.00 0.00 C ATOM 450 C GLU A 31 6.882 -23.747 -25.826 1.00 0.00 C ATOM 451 O GLU A 31 7.239 -23.539 -24.681 1.00 0.00 O ATOM 452 CB GLU A 31 5.192 -25.502 -26.196 1.00 0.00 C ATOM 453 CG GLU A 31 3.700 -25.864 -26.305 1.00 0.00 C ATOM 454 CD GLU A 31 3.582 -27.376 -26.450 1.00 0.00 C ATOM 455 OE1 GLU A 31 4.634 -28.035 -26.660 1.00 0.00 O ATOM 456 OE2 GLU A 31 2.437 -27.890 -26.354 1.00 0.00 O ATOM 0 H GLU A 31 4.893 -23.945 -28.176 1.00 0.00 H new ATOM 0 HA GLU A 31 4.750 -23.569 -25.404 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.728 -25.925 -27.045 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.608 -25.957 -25.297 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.162 -25.525 -25.420 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.250 -25.364 -27.163 1.00 0.00 H new ATOM 463 N GLN A 32 7.749 -23.787 -26.856 1.00 0.00 N ATOM 464 CA GLN A 32 9.166 -23.582 -26.631 1.00 0.00 C ATOM 465 C GLN A 32 9.370 -22.154 -26.191 1.00 0.00 C ATOM 466 O GLN A 32 10.106 -21.886 -25.257 1.00 0.00 O ATOM 467 CB GLN A 32 9.999 -23.802 -27.883 1.00 0.00 C ATOM 468 CG GLN A 32 11.500 -23.697 -27.614 1.00 0.00 C ATOM 469 CD GLN A 32 12.241 -24.024 -28.902 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.635 -24.382 -29.906 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.590 -23.896 -28.872 1.00 0.00 N ATOM 0 H GLN A 32 7.487 -23.957 -27.827 1.00 0.00 H new ATOM 0 HA GLN A 32 9.488 -24.304 -25.880 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.775 -24.786 -28.296 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.716 -23.068 -28.637 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.755 -22.693 -27.274 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.793 -24.386 -26.822 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.055 -23.595 -28.015 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.140 -24.101 -29.706 1.00 0.00 H new ATOM 480 N SER A 33 8.710 -21.207 -26.881 1.00 0.00 N ATOM 481 CA SER A 33 8.864 -19.798 -26.524 1.00 0.00 C ATOM 482 C SER A 33 8.349 -19.622 -25.118 1.00 0.00 C ATOM 483 O SER A 33 8.959 -18.933 -24.303 1.00 0.00 O ATOM 484 CB SER A 33 8.073 -18.844 -27.439 1.00 0.00 C ATOM 485 OG SER A 33 8.590 -18.895 -28.761 1.00 0.00 O ATOM 0 H SER A 33 8.084 -21.389 -27.665 1.00 0.00 H new ATOM 0 HA SER A 33 9.920 -19.547 -26.628 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.019 -19.121 -27.442 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.134 -17.826 -27.055 1.00 0.00 H new ATOM 0 HG SER A 33 8.080 -18.287 -29.335 1.00 0.00 H new ATOM 491 N CYS A 34 7.202 -20.248 -24.815 1.00 0.00 N ATOM 492 CA CYS A 34 6.633 -20.132 -23.486 1.00 0.00 C ATOM 493 C CYS A 34 7.592 -20.798 -22.520 1.00 0.00 C ATOM 494 O CYS A 34 7.799 -20.323 -21.406 1.00 0.00 O ATOM 495 CB CYS A 34 5.265 -20.830 -23.349 1.00 0.00 C ATOM 496 SG CYS A 34 4.002 -20.008 -24.363 1.00 0.00 S ATOM 0 H CYS A 34 6.668 -20.826 -25.464 1.00 0.00 H new ATOM 0 HA CYS A 34 6.483 -19.072 -23.279 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.355 -21.874 -23.651 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.955 -20.826 -22.304 1.00 0.00 H new ATOM 501 N HIS A 35 8.194 -21.930 -22.948 1.00 0.00 N ATOM 502 CA HIS A 35 9.120 -22.646 -22.085 1.00 0.00 C ATOM 503 C HIS A 35 10.312 -21.763 -21.842 1.00 0.00 C ATOM 504 O HIS A 35 10.843 -21.727 -20.754 1.00 0.00 O ATOM 505 CB HIS A 35 9.627 -23.952 -22.695 1.00 0.00 C ATOM 506 CG HIS A 35 10.615 -24.666 -21.829 1.00 0.00 C ATOM 507 ND1 HIS A 35 10.218 -25.192 -20.600 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.934 -24.912 -22.044 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.318 -25.739 -20.113 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.373 -25.598 -20.941 1.00 0.00 N ATOM 0 H HIS A 35 8.051 -22.349 -23.867 1.00 0.00 H new ATOM 0 HA HIS A 35 8.582 -22.894 -21.170 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.779 -24.610 -22.884 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.087 -23.739 -23.660 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.517 -24.626 -22.907 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.367 -26.243 -19.159 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.321 -25.938 -20.777 1.00 0.00 H new ATOM 518 N GLN A 36 10.753 -21.035 -22.880 1.00 0.00 N ATOM 519 CA GLN A 36 11.913 -20.163 -22.729 1.00 0.00 C ATOM 520 C GLN A 36 11.600 -19.166 -21.662 1.00 0.00 C ATOM 521 O GLN A 36 12.446 -18.823 -20.859 1.00 0.00 O ATOM 522 CB GLN A 36 12.253 -19.388 -23.999 1.00 0.00 C ATOM 523 CG GLN A 36 12.839 -20.279 -25.086 1.00 0.00 C ATOM 524 CD GLN A 36 14.326 -20.429 -24.825 1.00 0.00 C ATOM 525 OE1 GLN A 36 15.134 -19.640 -25.304 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.700 -21.466 -24.043 1.00 0.00 N ATOM 0 H GLN A 36 10.331 -21.036 -23.809 1.00 0.00 H new ATOM 0 HA GLN A 36 12.768 -20.795 -22.487 1.00 0.00 H new ATOM 0 HB2 GLN A 36 11.353 -18.903 -24.377 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.964 -18.597 -23.759 1.00 0.00 H new ATOM 0 HG2 GLN A 36 12.352 -21.254 -25.082 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.668 -19.841 -26.070 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.996 -22.099 -23.664 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.687 -21.615 -23.831 1.00 0.00 H new ATOM 535 N CYS A 37 10.365 -18.682 -21.646 1.00 0.00 N ATOM 536 CA CYS A 37 9.975 -17.702 -20.646 1.00 0.00 C ATOM 537 C CYS A 37 10.020 -18.369 -19.306 1.00 0.00 C ATOM 538 O CYS A 37 10.403 -17.763 -18.310 1.00 0.00 O ATOM 539 CB CYS A 37 8.569 -17.156 -20.860 1.00 0.00 C ATOM 540 SG CYS A 37 8.535 -15.971 -22.243 1.00 0.00 S ATOM 0 H CYS A 37 9.630 -18.947 -22.301 1.00 0.00 H new ATOM 0 HA CYS A 37 10.665 -16.861 -20.719 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.882 -17.978 -21.063 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.222 -16.668 -19.949 1.00 0.00 H new ATOM 545 N HIS A 38 9.628 -19.631 -19.265 1.00 0.00 N ATOM 546 CA HIS A 38 9.633 -20.360 -18.014 1.00 0.00 C ATOM 547 C HIS A 38 11.067 -20.597 -17.644 1.00 0.00 C ATOM 548 O HIS A 38 11.440 -20.546 -16.479 1.00 0.00 O ATOM 549 CB HIS A 38 8.939 -21.710 -18.106 1.00 0.00 C ATOM 550 CG HIS A 38 8.869 -22.417 -16.806 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.705 -22.362 -16.043 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.814 -23.151 -16.178 1.00 0.00 C ATOM 553 CE1 HIS A 38 7.989 -23.071 -14.970 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.244 -23.568 -15.001 1.00 0.00 N ATOM 0 H HIS A 38 9.307 -20.164 -20.073 1.00 0.00 H new ATOM 0 HA HIS A 38 9.092 -19.769 -17.275 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.929 -21.567 -18.490 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.468 -22.336 -18.825 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.812 -23.365 -16.530 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.297 -23.236 -14.158 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.685 -24.145 -14.285 1.00 0.00 H new ATOM 562 N VAL A 39 11.885 -20.871 -18.644 1.00 0.00 N ATOM 563 CA VAL A 39 13.282 -21.113 -18.406 1.00 0.00 C ATOM 564 C VAL A 39 13.890 -19.821 -17.938 1.00 0.00 C ATOM 565 O VAL A 39 14.767 -19.811 -17.076 1.00 0.00 O ATOM 566 CB VAL A 39 14.005 -21.558 -19.632 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.502 -21.529 -19.348 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.502 -22.947 -19.996 1.00 0.00 C ATOM 0 H VAL A 39 11.601 -20.930 -19.622 1.00 0.00 H new ATOM 0 HA VAL A 39 13.372 -21.910 -17.668 1.00 0.00 H new ATOM 0 HB VAL A 39 13.821 -20.900 -20.482 1.00 0.00 H new ATOM 0 HG11 VAL A 39 16.047 -21.852 -20.235 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.803 -20.515 -19.086 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.728 -22.200 -18.519 1.00 0.00 H new ATOM 0 HG21 VAL A 39 14.016 -23.297 -20.891 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.700 -23.633 -19.172 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.429 -22.907 -20.185 1.00 0.00 H new ATOM 578 N LYS A 40 13.430 -18.696 -18.512 1.00 0.00 N ATOM 579 CA LYS A 40 13.962 -17.411 -18.116 1.00 0.00 C ATOM 580 C LYS A 40 13.595 -17.225 -16.689 1.00 0.00 C ATOM 581 O LYS A 40 14.350 -16.682 -15.912 1.00 0.00 O ATOM 582 CB LYS A 40 13.391 -16.233 -18.918 1.00 0.00 C ATOM 583 CG LYS A 40 13.975 -16.149 -20.327 1.00 0.00 C ATOM 584 CD LYS A 40 12.943 -15.710 -21.361 1.00 0.00 C ATOM 585 CE LYS A 40 13.422 -14.527 -22.196 1.00 0.00 C ATOM 586 NZ LYS A 40 12.399 -14.157 -23.201 1.00 0.00 N ATOM 0 H LYS A 40 12.709 -18.664 -19.233 1.00 0.00 H new ATOM 0 HA LYS A 40 15.037 -17.415 -18.295 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.307 -16.332 -18.982 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.595 -15.303 -18.387 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.809 -15.447 -20.330 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.376 -17.122 -20.609 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.715 -16.547 -22.020 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.016 -15.441 -20.854 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.628 -13.676 -21.547 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.357 -14.781 -22.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.739 -13.350 -23.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.222 -14.966 -23.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.516 -13.895 -22.718 1.00 0.00 H new ATOM 600 N HIS A 41 12.388 -17.681 -16.328 1.00 0.00 N ATOM 601 CA HIS A 41 11.937 -17.567 -14.968 1.00 0.00 C ATOM 602 C HIS A 41 12.849 -18.402 -14.123 1.00 0.00 C ATOM 603 O HIS A 41 13.249 -18.000 -13.044 1.00 0.00 O ATOM 604 CB HIS A 41 10.527 -18.089 -14.772 1.00 0.00 C ATOM 605 CG HIS A 41 10.120 -18.177 -13.334 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.622 -17.219 -12.517 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.245 -19.381 -12.647 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.430 -17.820 -11.303 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 9.816 -19.105 -11.430 1.00 0.00 N flip ATOM 0 H HIS A 41 11.725 -18.125 -16.964 1.00 0.00 H new ATOM 0 HA HIS A 41 11.945 -16.511 -14.696 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.830 -17.438 -15.300 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.447 -19.077 -15.226 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.610 -20.325 -13.024 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.042 -17.352 -10.410 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.781 -19.786 -10.672 1.00 0.00 H new ATOM 617 N THR A 42 13.182 -19.600 -14.617 1.00 0.00 N ATOM 618 CA THR A 42 14.039 -20.487 -13.881 1.00 0.00 C ATOM 619 C THR A 42 15.373 -19.788 -13.661 1.00 0.00 C ATOM 620 O THR A 42 15.904 -19.787 -12.561 1.00 0.00 O ATOM 621 CB THR A 42 14.297 -21.785 -14.614 1.00 0.00 C ATOM 622 OG1 THR A 42 13.089 -22.536 -14.714 1.00 0.00 O ATOM 623 CG2 THR A 42 15.346 -22.577 -13.860 1.00 0.00 C ATOM 0 H THR A 42 12.865 -19.960 -15.517 1.00 0.00 H new ATOM 0 HA THR A 42 13.542 -20.728 -12.941 1.00 0.00 H new ATOM 0 HB THR A 42 14.656 -21.574 -15.621 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.438 -22.039 -15.253 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.538 -23.515 -14.381 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.268 -21.998 -13.803 1.00 0.00 H new ATOM 0 HG23 THR A 42 14.988 -22.789 -12.853 1.00 0.00 H new ATOM 631 N ASP A 43 15.926 -19.180 -14.724 1.00 0.00 N ATOM 632 CA ASP A 43 17.214 -18.494 -14.596 1.00 0.00 C ATOM 633 C ASP A 43 17.004 -17.234 -13.771 1.00 0.00 C ATOM 634 O ASP A 43 17.885 -16.810 -13.026 1.00 0.00 O ATOM 635 CB ASP A 43 17.809 -18.071 -15.948 1.00 0.00 C ATOM 636 CG ASP A 43 18.292 -19.267 -16.758 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.432 -20.369 -16.162 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.525 -19.094 -17.983 1.00 0.00 O ATOM 0 H ASP A 43 15.512 -19.151 -15.656 1.00 0.00 H new ATOM 0 HA ASP A 43 17.907 -19.193 -14.129 1.00 0.00 H new ATOM 0 HB2 ASP A 43 17.058 -17.525 -16.520 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.641 -17.387 -15.780 1.00 0.00 H new ATOM 643 N CYS A 44 15.824 -16.623 -13.905 1.00 0.00 N ATOM 644 CA CYS A 44 15.529 -15.396 -13.168 1.00 0.00 C ATOM 645 C CYS A 44 15.478 -15.752 -11.732 1.00 0.00 C ATOM 646 O CYS A 44 15.916 -15.001 -10.877 1.00 0.00 O ATOM 647 CB CYS A 44 14.158 -14.772 -13.549 1.00 0.00 C ATOM 648 SG CYS A 44 13.940 -13.110 -12.821 1.00 0.00 S ATOM 0 H CYS A 44 15.070 -16.953 -14.507 1.00 0.00 H new ATOM 0 HA CYS A 44 16.301 -14.664 -13.406 1.00 0.00 H new ATOM 0 HB2 CYS A 44 14.078 -14.706 -14.634 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.355 -15.426 -13.209 1.00 0.00 H new ATOM 653 N VAL A 45 14.934 -16.915 -11.451 1.00 0.00 N ATOM 654 CA VAL A 45 14.810 -17.352 -10.105 1.00 0.00 C ATOM 655 C VAL A 45 16.155 -17.824 -9.639 1.00 0.00 C ATOM 656 O VAL A 45 16.547 -17.580 -8.530 1.00 0.00 O ATOM 657 CB VAL A 45 13.845 -18.494 -9.966 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.312 -19.396 -8.812 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.446 -17.913 -9.746 1.00 0.00 C ATOM 0 H VAL A 45 14.574 -17.567 -12.148 1.00 0.00 H new ATOM 0 HA VAL A 45 14.438 -16.516 -9.512 1.00 0.00 H new ATOM 0 HB VAL A 45 13.809 -19.113 -10.863 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.620 -20.230 -8.699 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.309 -19.779 -9.030 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.339 -18.819 -7.887 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.727 -18.725 -9.642 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.442 -17.307 -8.840 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.172 -17.292 -10.599 1.00 0.00 H new ATOM 669 N ASN A 46 16.868 -18.496 -10.498 1.00 0.00 N ATOM 670 CA ASN A 46 18.162 -19.017 -10.132 1.00 0.00 C ATOM 671 C ASN A 46 19.093 -17.869 -9.802 1.00 0.00 C ATOM 672 O ASN A 46 19.969 -18.001 -8.955 1.00 0.00 O ATOM 673 CB ASN A 46 18.795 -19.807 -11.246 1.00 0.00 C ATOM 674 CG ASN A 46 18.276 -21.230 -11.307 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.035 -21.861 -10.284 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.096 -21.750 -12.538 1.00 0.00 N ATOM 0 H ASN A 46 16.579 -18.698 -11.455 1.00 0.00 H new ATOM 0 HA ASN A 46 18.010 -19.673 -9.275 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.601 -19.310 -12.197 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.876 -19.822 -11.109 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.747 -22.703 -12.643 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.309 -21.191 -13.364 1.00 0.00 H new ATOM 683 N THR A 47 18.924 -16.738 -10.467 1.00 0.00 N ATOM 684 CA THR A 47 19.814 -15.614 -10.212 1.00 0.00 C ATOM 685 C THR A 47 19.185 -14.718 -9.172 1.00 0.00 C ATOM 686 O THR A 47 19.852 -14.269 -8.242 1.00 0.00 O ATOM 687 CB THR A 47 20.074 -14.775 -11.441 1.00 0.00 C ATOM 688 OG1 THR A 47 20.660 -15.578 -12.464 1.00 0.00 O ATOM 689 CG2 THR A 47 21.016 -13.626 -11.063 1.00 0.00 C ATOM 0 H THR A 47 18.201 -16.574 -11.168 1.00 0.00 H new ATOM 0 HA THR A 47 20.764 -16.032 -9.879 1.00 0.00 H new ATOM 0 HB THR A 47 19.135 -14.369 -11.818 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.973 -16.151 -12.864 1.00 0.00 H new ATOM 0 HG21 THR A 47 21.212 -13.012 -11.942 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.552 -13.014 -10.289 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.955 -14.034 -10.688 1.00 0.00 H new ATOM 697 N GLY A 48 17.890 -14.444 -9.317 1.00 0.00 N ATOM 698 CA GLY A 48 17.223 -13.560 -8.383 1.00 0.00 C ATOM 699 C GLY A 48 17.076 -14.255 -7.040 1.00 0.00 C ATOM 700 O GLY A 48 17.251 -13.632 -5.994 1.00 0.00 O ATOM 0 H GLY A 48 17.297 -14.816 -10.059 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.795 -12.639 -8.267 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.243 -13.280 -8.768 1.00 0.00 H new ATOM 704 N CYS A 49 16.747 -15.564 -7.046 1.00 0.00 N ATOM 705 CA CYS A 49 16.552 -16.258 -5.780 1.00 0.00 C ATOM 706 C CYS A 49 16.949 -17.710 -5.964 1.00 0.00 C ATOM 707 O CYS A 49 16.112 -18.612 -5.948 1.00 0.00 O ATOM 708 CB CYS A 49 15.085 -16.223 -5.315 1.00 0.00 C ATOM 709 SG CYS A 49 13.950 -16.065 -6.728 1.00 0.00 S ATOM 0 H CYS A 49 16.618 -16.133 -7.883 1.00 0.00 H new ATOM 0 HA CYS A 49 17.161 -15.757 -5.028 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.855 -17.133 -4.760 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.937 -15.387 -4.631 1.00 0.00 H new ATOM 714 N PRO A 50 18.237 -17.929 -6.130 1.00 0.00 N ATOM 715 CA PRO A 50 18.795 -19.275 -6.313 1.00 0.00 C ATOM 716 C PRO A 50 18.245 -20.264 -5.322 1.00 0.00 C ATOM 717 O PRO A 50 18.258 -19.949 -4.101 1.00 0.00 O ATOM 718 CB PRO A 50 20.322 -19.087 -6.095 1.00 0.00 C ATOM 719 CG PRO A 50 20.492 -17.625 -5.679 1.00 0.00 C ATOM 720 CD PRO A 50 19.258 -16.908 -6.174 1.00 0.00 C ATOM 721 OXT PRO A 50 17.798 -21.359 -5.763 1.00 0.00 O ATOM 0 HA PRO A 50 18.543 -19.679 -7.294 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.695 -19.761 -5.324 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.879 -19.304 -7.006 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.588 -17.535 -4.597 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.394 -17.197 -6.116 1.00 0.00 H new ATOM 0 HD2 PRO A 50 19.005 -16.059 -5.539 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.396 -16.521 -7.184 1.00 0.00 H new TER 729 PRO A 50