USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 485 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 57 GLN :FLIP amide:sc= -6.47! C(o=-7.6!,f=-6.4!) USER MOD Set 1.2: A 59 SER OG : rot 180:sc= 0.111 USER MOD Set 2.1: A 50 THR OG1 : rot 170:sc= -0.073 USER MOD Set 2.2: A 52 ASN : amide:sc= -0.0955 K(o=-0.17,f=-2!) USER MOD Set 3.1: A 9 ASN : amide:sc= -2.6! C(o=-2.4!,f=-3.4!) USER MOD Set 3.2: A 11 SER OG : rot 170:sc= 0.23 USER MOD Single : A 0 SER OG : rot 180:sc=-0.00224 USER MOD Single : A 1 MET CE :methyl 150:sc= -0.302 (180deg=-1.72!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.365 USER MOD Single : A 8 GLN :FLIP amide:sc= -1.03 F(o=-2!,f=-1) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -1.18 F(o=-2.2!,f=-1.2) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= -0.0293 (180deg=-0.42) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -1.36 F(o=-2.8!,f=-1.4) USER MOD Single : A 29 ASN : amide:sc= -0.137 K(o=-0.14,f=-2.2!) USER MOD Single : A 32 ASN :FLIP amide:sc= -1.91 F(o=-3.4!,f=-1.9) USER MOD Single : A 34 ASN : amide:sc= 1.15 K(o=1.1,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= -0.194 USER MOD Single : A 40 SER OG : rot 180:sc=0.000527 USER MOD Single : A 41 ASN : amide:sc= -2.11! X(o=-2.1!,f=-1.9) USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= -0.0474 (180deg=-0.419) USER MOD Single : A 46 ASN :FLIP amide:sc= -0.0568 F(o=-0.98,f=-0.057) USER MOD Single : A 47 LYS NZ :NH3+ 176:sc= -1.07 (180deg=-1.14) USER MOD Single : A 55 SER OG : rot 71:sc= 0.647 USER MOD Single : A 56 SER OG : rot -36:sc= 0.321 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 1.16 K(o=1.2,f=-0.29) USER MOD Single : A 62 SER OG : rot 180:sc= -0.111 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -10.771 10.876 -2.132 1.00 0.00 N ATOM 2 CA GLY A -1 -11.570 9.635 -1.924 1.00 0.00 C ATOM 3 C GLY A -1 -11.747 9.386 -0.426 1.00 0.00 C ATOM 4 O GLY A -1 -12.857 9.445 0.099 1.00 0.00 O ATOM 0 H1 GLY A -1 -10.651 11.045 -3.151 1.00 0.00 H new ATOM 0 H2 GLY A -1 -11.266 11.684 -1.703 1.00 0.00 H new ATOM 0 H3 GLY A -1 -9.837 10.767 -1.687 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -12.544 9.732 -2.405 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -11.069 8.785 -2.388 1.00 0.00 H new ATOM 10 N SER A 0 -10.646 9.110 0.259 1.00 0.00 N ATOM 11 CA SER A 0 -10.700 8.859 1.691 1.00 0.00 C ATOM 12 C SER A 0 -9.471 9.463 2.375 1.00 0.00 C ATOM 13 O SER A 0 -9.589 10.362 3.205 1.00 0.00 O ATOM 14 CB SER A 0 -10.747 7.355 1.946 1.00 0.00 C ATOM 15 OG SER A 0 -11.840 6.791 1.237 1.00 0.00 O ATOM 0 H SER A 0 -9.713 9.055 -0.150 1.00 0.00 H new ATOM 0 HA SER A 0 -11.597 9.323 2.102 1.00 0.00 H new ATOM 0 HB2 SER A 0 -9.814 6.891 1.626 1.00 0.00 H new ATOM 0 HB3 SER A 0 -10.851 7.159 3.013 1.00 0.00 H new ATOM 0 HG SER A 0 -11.871 5.825 1.398 1.00 0.00 H new ATOM 21 N MET A 1 -8.296 8.963 2.022 1.00 0.00 N ATOM 22 CA MET A 1 -7.062 9.464 2.607 1.00 0.00 C ATOM 23 C MET A 1 -6.129 9.968 1.507 1.00 0.00 C ATOM 24 O MET A 1 -5.615 9.189 0.706 1.00 0.00 O ATOM 25 CB MET A 1 -6.376 8.351 3.392 1.00 0.00 C ATOM 26 CG MET A 1 -7.273 7.915 4.547 1.00 0.00 C ATOM 27 SD MET A 1 -6.455 6.600 5.486 1.00 0.00 S ATOM 28 CE MET A 1 -5.016 7.559 6.023 1.00 0.00 C ATOM 0 H MET A 1 -8.171 8.216 1.338 1.00 0.00 H new ATOM 0 HA MET A 1 -7.297 10.289 3.280 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.170 7.504 2.738 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.416 8.699 3.774 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.484 8.764 5.198 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.230 7.561 4.164 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.667 7.183 6.985 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.219 7.464 5.285 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.295 8.608 6.123 1.00 0.00 H new ATOM 38 N ALA A 2 -5.912 11.274 1.476 1.00 0.00 N ATOM 39 CA ALA A 2 -5.040 11.864 0.473 1.00 0.00 C ATOM 40 C ALA A 2 -3.589 11.814 0.950 1.00 0.00 C ATOM 41 O ALA A 2 -3.265 12.287 2.038 1.00 0.00 O ATOM 42 CB ALA A 2 -5.444 13.312 0.224 1.00 0.00 C ATOM 0 H ALA A 2 -6.324 11.941 2.129 1.00 0.00 H new ATOM 0 HA ALA A 2 -5.134 11.298 -0.454 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.787 13.749 -0.528 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.474 13.347 -0.130 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.360 13.878 1.152 1.00 0.00 H new ATOM 48 N ASP A 3 -2.723 11.244 0.129 1.00 0.00 N ATOM 49 CA ASP A 3 -1.315 11.145 0.478 1.00 0.00 C ATOM 50 C ASP A 3 -0.508 12.174 -0.316 1.00 0.00 C ATOM 51 O ASP A 3 0.583 11.883 -0.802 1.00 0.00 O ATOM 52 CB ASP A 3 -0.808 9.742 0.167 1.00 0.00 C ATOM 53 CG ASP A 3 -1.688 8.706 0.871 1.00 0.00 C ATOM 54 OD1 ASP A 3 -1.767 8.753 2.088 1.00 0.00 O ATOM 55 OD2 ASP A 3 -2.273 7.889 0.180 1.00 0.00 O ATOM 0 H ASP A 3 -2.967 10.845 -0.778 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.195 11.344 1.543 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.819 9.571 -0.909 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.226 9.638 0.495 1.00 0.00 H new ATOM 60 N THR A 4 -1.051 13.377 -0.441 1.00 0.00 N ATOM 61 CA THR A 4 -0.375 14.433 -1.171 1.00 0.00 C ATOM 62 C THR A 4 0.650 15.115 -0.261 1.00 0.00 C ATOM 63 O THR A 4 1.845 14.831 -0.332 1.00 0.00 O ATOM 64 CB THR A 4 -1.403 15.447 -1.662 1.00 0.00 C ATOM 65 OG1 THR A 4 -2.287 15.779 -0.598 1.00 0.00 O ATOM 66 CG2 THR A 4 -2.195 14.850 -2.820 1.00 0.00 C ATOM 0 H THR A 4 -1.954 13.642 -0.047 1.00 0.00 H new ATOM 0 HA THR A 4 0.146 14.010 -2.030 1.00 0.00 H new ATOM 0 HB THR A 4 -0.892 16.348 -2.002 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.947 16.432 -0.912 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.930 15.575 -3.170 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.515 14.599 -3.635 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.707 13.948 -2.484 1.00 0.00 H new ATOM 74 N ARG A 5 0.178 16.007 0.600 1.00 0.00 N ATOM 75 CA ARG A 5 1.070 16.697 1.515 1.00 0.00 C ATOM 76 C ARG A 5 1.465 15.743 2.641 1.00 0.00 C ATOM 77 O ARG A 5 2.639 15.611 2.980 1.00 0.00 O ATOM 78 CB ARG A 5 0.381 17.923 2.104 1.00 0.00 C ATOM 79 CG ARG A 5 1.431 18.833 2.734 1.00 0.00 C ATOM 80 CD ARG A 5 0.754 19.829 3.671 1.00 0.00 C ATOM 81 NE ARG A 5 0.188 19.129 4.817 1.00 0.00 N ATOM 82 CZ ARG A 5 0.961 18.603 5.767 1.00 0.00 C ATOM 83 NH1 ARG A 5 2.265 18.726 5.711 1.00 0.00 N ATOM 84 NH2 ARG A 5 0.410 17.971 6.770 1.00 0.00 N ATOM 0 H ARG A 5 -0.805 16.266 0.682 1.00 0.00 H new ATOM 0 HA ARG A 5 1.958 17.022 0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.162 18.459 1.326 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.351 17.619 2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.159 18.237 3.285 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.979 19.365 1.956 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.476 20.572 4.009 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.031 20.366 3.139 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.825 19.039 4.894 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.697 19.228 4.935 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.847 18.320 6.443 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.605 17.883 6.822 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.995 17.566 7.501 1.00 0.00 H new ATOM 98 N ARG A 6 0.473 15.068 3.206 1.00 0.00 N ATOM 99 CA ARG A 6 0.731 14.120 4.276 1.00 0.00 C ATOM 100 C ARG A 6 1.321 12.842 3.688 1.00 0.00 C ATOM 101 O ARG A 6 1.131 12.542 2.510 1.00 0.00 O ATOM 102 CB ARG A 6 -0.564 13.780 5.005 1.00 0.00 C ATOM 103 CG ARG A 6 -1.041 14.978 5.819 1.00 0.00 C ATOM 104 CD ARG A 6 -2.183 14.538 6.731 1.00 0.00 C ATOM 105 NE ARG A 6 -2.610 15.647 7.574 1.00 0.00 N ATOM 106 CZ ARG A 6 -3.490 15.468 8.557 1.00 0.00 C ATOM 107 NH1 ARG A 6 -3.998 14.282 8.784 1.00 0.00 N ATOM 108 NH2 ARG A 6 -3.852 16.483 9.298 1.00 0.00 N ATOM 0 H ARG A 6 -0.508 15.159 2.943 1.00 0.00 H new ATOM 0 HA ARG A 6 1.432 14.567 4.981 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.330 13.492 4.285 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.406 12.925 5.662 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.220 15.381 6.412 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.376 15.775 5.155 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.021 14.184 6.131 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.861 13.703 7.352 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.228 16.578 7.408 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.720 13.489 8.206 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.672 14.152 9.539 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.460 17.408 9.122 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.526 16.349 10.052 1.00 0.00 H new ATOM 122 N ARG A 7 2.029 12.088 4.511 1.00 0.00 N ATOM 123 CA ARG A 7 2.624 10.848 4.050 1.00 0.00 C ATOM 124 C ARG A 7 1.630 9.694 4.271 1.00 0.00 C ATOM 125 O ARG A 7 0.481 9.777 3.845 1.00 0.00 O ATOM 126 CB ARG A 7 3.938 10.607 4.791 1.00 0.00 C ATOM 127 CG ARG A 7 4.824 9.672 3.972 1.00 0.00 C ATOM 128 CD ARG A 7 5.243 10.368 2.679 1.00 0.00 C ATOM 129 NE ARG A 7 5.889 9.413 1.790 1.00 0.00 N ATOM 130 CZ ARG A 7 5.189 8.486 1.137 1.00 0.00 C ATOM 131 NH1 ARG A 7 3.884 8.435 1.247 1.00 0.00 N ATOM 132 NH2 ARG A 7 5.810 7.630 0.367 1.00 0.00 N ATOM 0 H ARG A 7 2.204 12.310 5.491 1.00 0.00 H new ATOM 0 HA ARG A 7 2.845 10.907 2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.450 11.554 4.961 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.740 10.172 5.771 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.706 9.392 4.549 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.286 8.752 3.744 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.371 10.801 2.190 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.924 11.189 2.902 1.00 0.00 H new ATOM 0 HE ARG A 7 6.900 9.454 1.664 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.395 9.109 1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.357 7.722 0.743 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.824 7.675 0.269 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.280 6.918 -0.135 1.00 0.00 H new ATOM 146 N GLN A 8 2.059 8.626 4.933 1.00 0.00 N ATOM 147 CA GLN A 8 1.175 7.501 5.179 1.00 0.00 C ATOM 148 C GLN A 8 1.484 6.869 6.536 1.00 0.00 C ATOM 149 O GLN A 8 0.603 6.711 7.384 1.00 0.00 O ATOM 150 CB GLN A 8 1.339 6.454 4.079 1.00 0.00 C ATOM 151 CG GLN A 8 2.775 6.422 3.571 1.00 0.00 C ATOM 152 CD GLN A 8 3.385 5.057 3.872 1.00 0.00 C ATOM 153 OE1 GLN A 8 4.490 5.018 4.554 1.00 0.00 O flip ATOM 154 NE2 GLN A 8 2.853 4.020 3.480 1.00 0.00 N flip ATOM 0 H GLN A 8 3.003 8.518 5.304 1.00 0.00 H new ATOM 0 HA GLN A 8 0.147 7.864 5.181 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.062 5.472 4.462 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.662 6.677 3.255 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.798 6.615 2.498 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.360 7.208 4.049 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.985 4.062 2.945 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.279 3.117 3.690 1.00 0.00 H new ATOM 163 N ASN A 9 2.742 6.519 6.739 1.00 0.00 N ATOM 164 CA ASN A 9 3.152 5.917 7.988 1.00 0.00 C ATOM 165 C ASN A 9 3.195 6.995 9.058 1.00 0.00 C ATOM 166 O ASN A 9 3.795 8.038 8.868 1.00 0.00 O ATOM 167 CB ASN A 9 4.537 5.283 7.840 1.00 0.00 C ATOM 168 CG ASN A 9 5.589 6.174 8.509 1.00 0.00 C ATOM 169 OD1 ASN A 9 6.191 7.039 7.873 1.00 0.00 O ATOM 170 ND2 ASN A 9 5.824 5.999 9.780 1.00 0.00 N ATOM 0 H ASN A 9 3.491 6.642 6.057 1.00 0.00 H new ATOM 0 HA ASN A 9 2.442 5.139 8.268 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.544 4.292 8.294 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.776 5.152 6.785 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.512 6.582 10.256 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.319 5.279 10.298 1.00 0.00 H new ATOM 177 N HIS A 10 2.553 6.742 10.173 1.00 0.00 N ATOM 178 CA HIS A 10 2.544 7.708 11.255 1.00 0.00 C ATOM 179 C HIS A 10 3.601 7.341 12.296 1.00 0.00 C ATOM 180 O HIS A 10 3.971 8.155 13.141 1.00 0.00 O ATOM 181 CB HIS A 10 1.163 7.754 11.878 1.00 0.00 C ATOM 182 CG HIS A 10 0.260 8.536 10.965 1.00 0.00 C ATOM 183 ND1 HIS A 10 -0.119 9.854 10.970 1.00 0.00 N flip ATOM 184 CD2 HIS A 10 -0.362 7.964 9.861 1.00 0.00 C flip ATOM 185 CE1 HIS A 10 -0.965 10.104 9.896 1.00 0.00 C flip ATOM 186 NE2 HIS A 10 -1.080 8.930 9.257 1.00 0.00 N flip ATOM 0 H HIS A 10 2.033 5.884 10.358 1.00 0.00 H new ATOM 0 HA HIS A 10 2.785 8.697 10.864 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.777 6.745 12.021 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.205 8.221 12.862 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.284 6.934 9.546 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.430 11.042 9.632 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.642 8.787 8.418 1.00 0.00 H new ATOM 195 N SER A 11 4.072 6.103 12.223 1.00 0.00 N ATOM 196 CA SER A 11 5.075 5.606 13.143 1.00 0.00 C ATOM 197 C SER A 11 6.229 6.598 13.294 1.00 0.00 C ATOM 198 O SER A 11 6.681 7.212 12.326 1.00 0.00 O ATOM 199 CB SER A 11 5.610 4.282 12.618 1.00 0.00 C ATOM 200 OG SER A 11 4.795 3.845 11.538 1.00 0.00 O ATOM 0 H SER A 11 3.769 5.422 11.527 1.00 0.00 H new ATOM 0 HA SER A 11 4.615 5.471 14.122 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.642 4.398 12.287 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.612 3.536 13.413 1.00 0.00 H new ATOM 0 HG SER A 11 5.222 3.083 11.093 1.00 0.00 H new ATOM 206 N CYS A 12 6.689 6.739 14.525 1.00 0.00 N ATOM 207 CA CYS A 12 7.775 7.636 14.848 1.00 0.00 C ATOM 208 C CYS A 12 9.061 7.268 14.077 1.00 0.00 C ATOM 209 O CYS A 12 9.176 6.183 13.504 1.00 0.00 O ATOM 210 CB CYS A 12 8.017 7.575 16.348 1.00 0.00 C ATOM 211 SG CYS A 12 8.889 6.052 16.777 1.00 0.00 S ATOM 0 H CYS A 12 6.316 6.232 15.328 1.00 0.00 H new ATOM 0 HA CYS A 12 7.504 8.649 14.551 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.601 8.439 16.665 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.066 7.621 16.879 1.00 0.00 H new ATOM 216 N ASP A 13 10.001 8.210 14.065 1.00 0.00 N ATOM 217 CA ASP A 13 11.289 8.073 13.368 1.00 0.00 C ATOM 218 C ASP A 13 11.891 6.657 13.382 1.00 0.00 C ATOM 219 O ASP A 13 12.183 6.093 12.330 1.00 0.00 O ATOM 220 CB ASP A 13 12.299 9.019 14.005 1.00 0.00 C ATOM 221 CG ASP A 13 12.578 10.183 13.064 1.00 0.00 C ATOM 222 OD1 ASP A 13 11.640 10.882 12.740 1.00 0.00 O ATOM 223 OD2 ASP A 13 13.723 10.350 12.679 1.00 0.00 O ATOM 0 H ASP A 13 9.893 9.104 14.544 1.00 0.00 H new ATOM 0 HA ASP A 13 11.082 8.312 12.325 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.914 9.391 14.955 1.00 0.00 H new ATOM 0 HB3 ASP A 13 13.224 8.485 14.223 1.00 0.00 H new ATOM 228 N PRO A 14 12.157 6.089 14.563 1.00 0.00 N ATOM 229 CA PRO A 14 12.800 4.776 14.685 1.00 0.00 C ATOM 230 C PRO A 14 12.012 3.612 14.072 1.00 0.00 C ATOM 231 O PRO A 14 12.603 2.699 13.494 1.00 0.00 O ATOM 232 CB PRO A 14 12.996 4.606 16.185 1.00 0.00 C ATOM 233 CG PRO A 14 11.940 5.496 16.811 1.00 0.00 C ATOM 234 CD PRO A 14 11.822 6.681 15.856 1.00 0.00 C ATOM 0 HA PRO A 14 13.730 4.749 14.117 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.868 3.566 16.486 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.999 4.905 16.490 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.989 4.972 16.913 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.235 5.819 17.810 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.818 7.104 15.859 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.508 7.485 16.123 1.00 0.00 H new ATOM 242 N CYS A 15 10.699 3.625 14.197 1.00 0.00 N ATOM 243 CA CYS A 15 9.907 2.543 13.647 1.00 0.00 C ATOM 244 C CYS A 15 9.707 2.715 12.146 1.00 0.00 C ATOM 245 O CYS A 15 9.893 1.773 11.386 1.00 0.00 O ATOM 246 CB CYS A 15 8.562 2.505 14.329 1.00 0.00 C ATOM 247 SG CYS A 15 8.808 2.305 16.098 1.00 0.00 S ATOM 0 H CYS A 15 10.166 4.358 14.665 1.00 0.00 H new ATOM 0 HA CYS A 15 10.441 1.608 13.819 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.011 3.424 14.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.964 1.682 13.937 1.00 0.00 H new ATOM 252 N ARG A 16 9.323 3.909 11.720 1.00 0.00 N ATOM 253 CA ARG A 16 9.110 4.139 10.301 1.00 0.00 C ATOM 254 C ARG A 16 10.353 3.695 9.525 1.00 0.00 C ATOM 255 O ARG A 16 10.252 3.090 8.459 1.00 0.00 O ATOM 256 CB ARG A 16 8.802 5.604 10.046 1.00 0.00 C ATOM 257 CG ARG A 16 10.061 6.419 10.221 1.00 0.00 C ATOM 258 CD ARG A 16 9.734 7.891 10.058 1.00 0.00 C ATOM 259 NE ARG A 16 8.944 8.101 8.855 1.00 0.00 N ATOM 260 CZ ARG A 16 9.473 7.972 7.639 1.00 0.00 C ATOM 261 NH1 ARG A 16 10.745 7.690 7.492 1.00 0.00 N ATOM 262 NH2 ARG A 16 8.718 8.142 6.585 1.00 0.00 N ATOM 0 H ARG A 16 9.156 4.716 12.321 1.00 0.00 H new ATOM 0 HA ARG A 16 8.255 3.555 9.960 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.409 5.734 9.038 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.032 5.951 10.736 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.491 6.237 11.206 1.00 0.00 H new ATOM 0 HG3 ARG A 16 10.808 6.117 9.487 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.184 8.247 10.929 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.655 8.471 10.003 1.00 0.00 H new ATOM 0 HE ARG A 16 7.960 8.353 8.945 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.338 7.567 8.313 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.141 7.593 6.557 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.731 8.372 6.697 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.117 8.045 5.651 1.00 0.00 H new ATOM 276 N LYS A 17 11.523 3.981 10.082 1.00 0.00 N ATOM 277 CA LYS A 17 12.773 3.597 9.465 1.00 0.00 C ATOM 278 C LYS A 17 12.926 2.072 9.461 1.00 0.00 C ATOM 279 O LYS A 17 13.380 1.482 8.482 1.00 0.00 O ATOM 280 CB LYS A 17 13.897 4.231 10.264 1.00 0.00 C ATOM 281 CG LYS A 17 15.235 3.955 9.606 1.00 0.00 C ATOM 282 CD LYS A 17 16.305 4.665 10.414 1.00 0.00 C ATOM 283 CE LYS A 17 17.674 4.454 9.773 1.00 0.00 C ATOM 284 NZ LYS A 17 18.013 3.002 9.772 1.00 0.00 N ATOM 0 H LYS A 17 11.626 4.481 10.965 1.00 0.00 H new ATOM 0 HA LYS A 17 12.799 3.937 8.430 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.737 5.307 10.339 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.896 3.837 11.280 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.430 2.883 9.572 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.235 4.311 8.576 1.00 0.00 H new ATOM 0 HD2 LYS A 17 16.082 5.730 10.470 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.311 4.286 11.436 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.671 4.837 8.752 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.432 5.013 10.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.036 2.884 9.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.742 2.582 10.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.498 2.526 9.004 1.00 0.00 H new ATOM 298 N GLY A 18 12.561 1.444 10.571 1.00 0.00 N ATOM 299 CA GLY A 18 12.678 -0.005 10.697 1.00 0.00 C ATOM 300 C GLY A 18 11.398 -0.732 10.250 1.00 0.00 C ATOM 301 O GLY A 18 11.213 -1.909 10.555 1.00 0.00 O ATOM 0 H GLY A 18 12.183 1.912 11.395 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.520 -0.353 10.098 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.896 -0.261 11.734 1.00 0.00 H new ATOM 305 N LYS A 19 10.531 -0.041 9.520 1.00 0.00 N ATOM 306 CA LYS A 19 9.297 -0.646 9.032 1.00 0.00 C ATOM 307 C LYS A 19 8.401 -1.122 10.188 1.00 0.00 C ATOM 308 O LYS A 19 7.796 -2.191 10.113 1.00 0.00 O ATOM 309 CB LYS A 19 9.633 -1.826 8.126 1.00 0.00 C ATOM 310 CG LYS A 19 8.857 -1.699 6.821 1.00 0.00 C ATOM 311 CD LYS A 19 9.100 -2.935 5.961 1.00 0.00 C ATOM 312 CE LYS A 19 8.372 -2.784 4.629 1.00 0.00 C ATOM 313 NZ LYS A 19 8.596 -4.000 3.797 1.00 0.00 N ATOM 0 H LYS A 19 10.658 0.935 9.253 1.00 0.00 H new ATOM 0 HA LYS A 19 8.748 0.112 8.474 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.704 -1.850 7.924 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.381 -2.763 8.622 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.792 -1.591 7.028 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.170 -0.803 6.285 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.168 -3.067 5.790 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.748 -3.826 6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.305 -2.640 4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.733 -1.900 4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.099 -3.896 2.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.614 -4.119 3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.231 -4.835 4.298 1.00 0.00 H new ATOM 327 N ARG A 20 8.299 -0.320 11.238 1.00 0.00 N ATOM 328 CA ARG A 20 7.455 -0.669 12.370 1.00 0.00 C ATOM 329 C ARG A 20 6.354 0.375 12.518 1.00 0.00 C ATOM 330 O ARG A 20 6.602 1.576 12.438 1.00 0.00 O ATOM 331 CB ARG A 20 8.277 -0.736 13.652 1.00 0.00 C ATOM 332 CG ARG A 20 9.372 -1.785 13.507 1.00 0.00 C ATOM 333 CD ARG A 20 9.960 -2.093 14.879 1.00 0.00 C ATOM 334 NE ARG A 20 11.208 -2.828 14.731 1.00 0.00 N ATOM 335 CZ ARG A 20 12.319 -2.230 14.307 1.00 0.00 C ATOM 336 NH1 ARG A 20 12.325 -0.945 14.052 1.00 0.00 N ATOM 337 NH2 ARG A 20 13.415 -2.926 14.161 1.00 0.00 N ATOM 0 H ARG A 20 8.787 0.571 11.329 1.00 0.00 H new ATOM 0 HA ARG A 20 7.013 -1.649 12.192 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.719 0.238 13.863 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.633 -0.983 14.496 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.965 -2.693 13.061 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.152 -1.423 12.837 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.137 -1.166 15.425 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.251 -2.678 15.465 1.00 0.00 H new ATOM 0 HE ARG A 20 11.231 -3.822 14.957 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.475 -0.396 14.178 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.180 -0.493 13.727 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.417 -3.924 14.372 1.00 0.00 H new ATOM 0 HH22 ARG A 20 14.268 -2.471 13.836 1.00 0.00 H new ATOM 351 N ARG A 21 5.142 -0.090 12.731 1.00 0.00 N ATOM 352 CA ARG A 21 4.015 0.806 12.896 1.00 0.00 C ATOM 353 C ARG A 21 3.692 0.911 14.378 1.00 0.00 C ATOM 354 O ARG A 21 3.481 -0.100 15.046 1.00 0.00 O ATOM 355 CB ARG A 21 2.807 0.258 12.157 1.00 0.00 C ATOM 356 CG ARG A 21 3.233 -0.259 10.788 1.00 0.00 C ATOM 357 CD ARG A 21 2.025 -0.854 10.077 1.00 0.00 C ATOM 358 NE ARG A 21 2.426 -1.382 8.781 1.00 0.00 N ATOM 359 CZ ARG A 21 1.554 -1.985 7.980 1.00 0.00 C ATOM 360 NH1 ARG A 21 0.304 -2.123 8.348 1.00 0.00 N ATOM 361 NH2 ARG A 21 1.946 -2.445 6.820 1.00 0.00 N ATOM 0 H ARG A 21 4.911 -1.081 12.794 1.00 0.00 H new ATOM 0 HA ARG A 21 4.263 1.788 12.492 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.350 -0.546 12.734 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.054 1.037 12.044 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.655 0.552 10.195 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.013 -1.013 10.898 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.589 -1.647 10.684 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.256 -0.092 9.947 1.00 0.00 H new ATOM 0 HE ARG A 21 3.396 -1.287 8.482 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.004 -1.767 9.253 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.362 -2.587 7.729 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.919 -2.340 6.532 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.279 -2.908 6.203 1.00 0.00 H new ATOM 375 N CYS A 22 3.663 2.121 14.898 1.00 0.00 N ATOM 376 CA CYS A 22 3.373 2.286 16.312 1.00 0.00 C ATOM 377 C CYS A 22 2.084 3.062 16.548 1.00 0.00 C ATOM 378 O CYS A 22 1.385 3.460 15.617 1.00 0.00 O ATOM 379 CB CYS A 22 4.514 2.999 17.022 1.00 0.00 C ATOM 380 SG CYS A 22 5.414 4.092 15.898 1.00 0.00 S ATOM 0 H CYS A 22 3.831 2.985 14.382 1.00 0.00 H new ATOM 0 HA CYS A 22 3.253 1.282 16.720 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.119 3.579 17.856 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.199 2.263 17.442 1.00 0.00 H new ATOM 385 N ASP A 23 1.797 3.268 17.824 1.00 0.00 N ATOM 386 CA ASP A 23 0.610 3.996 18.237 1.00 0.00 C ATOM 387 C ASP A 23 0.772 5.470 17.880 1.00 0.00 C ATOM 388 O ASP A 23 -0.187 6.138 17.501 1.00 0.00 O ATOM 389 CB ASP A 23 0.427 3.862 19.748 1.00 0.00 C ATOM 390 CG ASP A 23 0.845 2.463 20.211 1.00 0.00 C ATOM 391 OD1 ASP A 23 0.060 1.544 20.043 1.00 0.00 O ATOM 392 OD2 ASP A 23 1.955 2.333 20.709 1.00 0.00 O ATOM 0 H ASP A 23 2.376 2.938 18.596 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.262 3.587 17.727 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.023 4.616 20.262 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.615 4.044 20.013 1.00 0.00 H new ATOM 397 N ALA A 24 2.001 5.960 18.017 1.00 0.00 N ATOM 398 CA ALA A 24 2.322 7.350 17.721 1.00 0.00 C ATOM 399 C ALA A 24 1.599 7.826 16.458 1.00 0.00 C ATOM 400 O ALA A 24 1.987 7.487 15.341 1.00 0.00 O ATOM 401 CB ALA A 24 3.825 7.486 17.515 1.00 0.00 C ATOM 0 H ALA A 24 2.797 5.407 18.335 1.00 0.00 H new ATOM 0 HA ALA A 24 1.996 7.964 18.560 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.069 8.525 17.293 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.346 7.176 18.421 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.137 6.854 16.683 1.00 0.00 H new ATOM 407 N PRO A 25 0.542 8.631 16.626 1.00 0.00 N ATOM 408 CA PRO A 25 -0.234 9.171 15.518 1.00 0.00 C ATOM 409 C PRO A 25 0.444 10.395 14.915 1.00 0.00 C ATOM 410 O PRO A 25 1.599 10.677 15.210 1.00 0.00 O ATOM 411 CB PRO A 25 -1.564 9.541 16.159 1.00 0.00 C ATOM 412 CG PRO A 25 -1.240 9.816 17.623 1.00 0.00 C ATOM 413 CD PRO A 25 0.056 9.063 17.934 1.00 0.00 C ATOM 0 HA PRO A 25 -0.343 8.464 14.696 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.001 10.418 15.681 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.287 8.731 16.061 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.119 10.885 17.799 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.050 9.477 18.269 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.780 9.706 18.435 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.125 8.213 18.592 1.00 0.00 H new ATOM 421 N GLU A 26 -0.278 11.139 14.094 1.00 0.00 N ATOM 422 CA GLU A 26 0.294 12.336 13.505 1.00 0.00 C ATOM 423 C GLU A 26 0.483 13.393 14.592 1.00 0.00 C ATOM 424 O GLU A 26 1.136 14.413 14.379 1.00 0.00 O ATOM 425 CB GLU A 26 -0.618 12.878 12.419 1.00 0.00 C ATOM 426 CG GLU A 26 -1.947 13.234 13.040 1.00 0.00 C ATOM 427 CD GLU A 26 -2.865 13.854 11.988 1.00 0.00 C ATOM 428 OE1 GLU A 26 -2.485 14.867 11.425 1.00 0.00 O ATOM 429 OE2 GLU A 26 -3.929 13.306 11.759 1.00 0.00 O ATOM 0 H GLU A 26 -1.242 10.941 13.825 1.00 0.00 H new ATOM 0 HA GLU A 26 1.258 12.088 13.060 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.171 13.756 11.953 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.754 12.135 11.634 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.412 12.342 13.460 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.798 13.934 13.862 1.00 0.00 H new ATOM 436 N ASN A 27 -0.107 13.145 15.754 1.00 0.00 N ATOM 437 CA ASN A 27 -0.015 14.074 16.856 1.00 0.00 C ATOM 438 C ASN A 27 0.642 13.405 18.069 1.00 0.00 C ATOM 439 O ASN A 27 0.087 13.406 19.162 1.00 0.00 O ATOM 440 CB ASN A 27 -1.420 14.539 17.213 1.00 0.00 C ATOM 441 CG ASN A 27 -1.597 16.005 16.853 1.00 0.00 C ATOM 442 OD1 ASN A 27 -0.617 16.811 17.100 1.00 0.00 O flip ATOM 443 ND2 ASN A 27 -2.642 16.420 16.355 1.00 0.00 N flip ATOM 0 H ASN A 27 -0.653 12.306 15.951 1.00 0.00 H new ATOM 0 HA ASN A 27 0.600 14.927 16.567 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.156 13.936 16.682 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.598 14.395 18.279 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.408 15.774 16.165 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.743 17.410 16.132 1.00 0.00 H new ATOM 450 N ARG A 28 1.830 12.849 17.872 1.00 0.00 N ATOM 451 CA ARG A 28 2.546 12.204 18.954 1.00 0.00 C ATOM 452 C ARG A 28 2.909 13.247 20.015 1.00 0.00 C ATOM 453 O ARG A 28 3.003 12.943 21.203 1.00 0.00 O ATOM 454 CB ARG A 28 3.804 11.552 18.393 1.00 0.00 C ATOM 455 CG ARG A 28 5.037 12.237 18.958 1.00 0.00 C ATOM 456 CD ARG A 28 6.218 12.006 18.032 1.00 0.00 C ATOM 457 NE ARG A 28 7.305 12.902 18.402 1.00 0.00 N ATOM 458 CZ ARG A 28 7.912 12.814 19.584 1.00 0.00 C ATOM 459 NH1 ARG A 28 7.617 11.845 20.419 1.00 0.00 N ATOM 460 NH2 ARG A 28 8.835 13.684 19.903 1.00 0.00 N ATOM 0 H ARG A 28 2.314 12.834 16.974 1.00 0.00 H new ATOM 0 HA ARG A 28 1.923 11.439 19.417 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.818 10.492 18.646 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.806 11.620 17.305 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.853 13.306 19.069 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.259 11.847 19.951 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.548 10.969 18.097 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.923 12.182 16.998 1.00 0.00 H new ATOM 0 HE ARG A 28 7.609 13.615 17.739 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.916 11.149 20.165 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.089 11.788 21.322 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.086 14.424 19.248 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.304 13.622 20.807 1.00 0.00 H new ATOM 474 N ASN A 29 3.089 14.487 19.580 1.00 0.00 N ATOM 475 CA ASN A 29 3.410 15.561 20.503 1.00 0.00 C ATOM 476 C ASN A 29 2.174 15.839 21.351 1.00 0.00 C ATOM 477 O ASN A 29 2.223 15.871 22.577 1.00 0.00 O ATOM 478 CB ASN A 29 3.812 16.812 19.729 1.00 0.00 C ATOM 479 CG ASN A 29 5.103 16.548 18.947 1.00 0.00 C ATOM 480 OD1 ASN A 29 5.162 15.669 18.088 1.00 0.00 O ATOM 481 ND2 ASN A 29 6.147 17.283 19.217 1.00 0.00 N ATOM 0 H ASN A 29 3.019 14.770 18.603 1.00 0.00 H new ATOM 0 HA ASN A 29 4.246 15.275 21.142 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.014 17.099 19.044 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.957 17.645 20.417 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.021 17.131 18.714 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.089 18.009 19.931 1.00 0.00 H new ATOM 488 N GLU A 30 1.052 15.995 20.677 1.00 0.00 N ATOM 489 CA GLU A 30 -0.205 16.220 21.360 1.00 0.00 C ATOM 490 C GLU A 30 -0.583 14.965 22.159 1.00 0.00 C ATOM 491 O GLU A 30 -1.407 15.013 23.070 1.00 0.00 O ATOM 492 CB GLU A 30 -1.280 16.519 20.323 1.00 0.00 C ATOM 493 CG GLU A 30 -1.994 17.810 20.687 1.00 0.00 C ATOM 494 CD GLU A 30 -2.971 17.555 21.832 1.00 0.00 C ATOM 495 OE1 GLU A 30 -3.893 16.781 21.635 1.00 0.00 O ATOM 496 OE2 GLU A 30 -2.781 18.134 22.887 1.00 0.00 O ATOM 0 H GLU A 30 0.985 15.970 19.659 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.114 17.063 22.045 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.831 16.606 19.334 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.994 15.697 20.277 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.267 18.568 20.979 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.529 18.198 19.820 1.00 0.00 H new ATOM 503 N ALA A 31 0.023 13.838 21.798 1.00 0.00 N ATOM 504 CA ALA A 31 -0.254 12.579 22.463 1.00 0.00 C ATOM 505 C ALA A 31 0.421 12.534 23.829 1.00 0.00 C ATOM 506 O ALA A 31 -0.230 12.286 24.841 1.00 0.00 O ATOM 507 CB ALA A 31 0.249 11.426 21.595 1.00 0.00 C ATOM 0 H ALA A 31 0.710 13.776 21.046 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.330 12.485 22.609 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.042 10.479 22.093 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.259 11.448 20.631 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.323 11.528 21.441 1.00 0.00 H new ATOM 513 N ASN A 32 1.725 12.752 23.860 1.00 0.00 N ATOM 514 CA ASN A 32 2.436 12.703 25.124 1.00 0.00 C ATOM 515 C ASN A 32 1.908 13.770 26.082 1.00 0.00 C ATOM 516 O ASN A 32 1.850 13.551 27.290 1.00 0.00 O ATOM 517 CB ASN A 32 3.937 12.859 24.911 1.00 0.00 C ATOM 518 CG ASN A 32 4.292 14.308 24.592 1.00 0.00 C ATOM 519 OD1 ASN A 32 4.321 14.666 23.343 1.00 0.00 O flip ATOM 520 ND2 ASN A 32 4.529 15.121 25.485 1.00 0.00 N flip ATOM 0 H ASN A 32 2.301 12.960 23.044 1.00 0.00 H new ATOM 0 HA ASN A 32 2.261 11.726 25.574 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.471 12.538 25.805 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.262 12.212 24.096 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.503 14.828 26.462 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.751 16.088 25.248 1.00 0.00 H new ATOM 527 N GLU A 33 1.504 14.912 25.546 1.00 0.00 N ATOM 528 CA GLU A 33 0.966 15.966 26.388 1.00 0.00 C ATOM 529 C GLU A 33 -0.317 15.465 27.059 1.00 0.00 C ATOM 530 O GLU A 33 -0.593 15.773 28.218 1.00 0.00 O ATOM 531 CB GLU A 33 0.662 17.197 25.540 1.00 0.00 C ATOM 532 CG GLU A 33 0.230 18.346 26.445 1.00 0.00 C ATOM 533 CD GLU A 33 0.073 19.624 25.621 1.00 0.00 C ATOM 534 OE1 GLU A 33 -0.749 19.629 24.720 1.00 0.00 O ATOM 535 OE2 GLU A 33 0.782 20.576 25.901 1.00 0.00 O ATOM 0 H GLU A 33 1.538 15.129 24.550 1.00 0.00 H new ATOM 0 HA GLU A 33 1.695 16.235 27.152 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.544 17.483 24.967 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.125 16.971 24.821 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.712 18.100 26.935 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.968 18.498 27.232 1.00 0.00 H new ATOM 542 N ASN A 34 -1.092 14.689 26.314 1.00 0.00 N ATOM 543 CA ASN A 34 -2.342 14.142 26.824 1.00 0.00 C ATOM 544 C ASN A 34 -2.090 13.031 27.850 1.00 0.00 C ATOM 545 O ASN A 34 -2.741 12.975 28.892 1.00 0.00 O ATOM 546 CB ASN A 34 -3.146 13.583 25.658 1.00 0.00 C ATOM 547 CG ASN A 34 -4.209 14.594 25.231 1.00 0.00 C ATOM 548 OD1 ASN A 34 -5.256 14.724 25.864 1.00 0.00 O ATOM 549 ND2 ASN A 34 -3.968 15.330 24.185 1.00 0.00 N ATOM 0 H ASN A 34 -0.877 14.424 25.353 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.893 14.940 27.322 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.484 13.362 24.821 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.619 12.644 25.947 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.651 16.024 23.882 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.096 15.213 23.669 1.00 0.00 H new ATOM 556 N GLY A 35 -1.161 12.143 27.542 1.00 0.00 N ATOM 557 CA GLY A 35 -0.856 11.032 28.444 1.00 0.00 C ATOM 558 C GLY A 35 0.230 10.126 27.852 1.00 0.00 C ATOM 559 O GLY A 35 1.036 9.544 28.578 1.00 0.00 O ATOM 0 H GLY A 35 -0.607 12.163 26.686 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.525 11.421 29.407 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.759 10.450 28.629 1.00 0.00 H new ATOM 563 N TRP A 36 0.239 10.022 26.530 1.00 0.00 N ATOM 564 CA TRP A 36 1.214 9.216 25.808 1.00 0.00 C ATOM 565 C TRP A 36 2.635 9.712 26.148 1.00 0.00 C ATOM 566 O TRP A 36 2.814 10.559 27.021 1.00 0.00 O ATOM 567 CB TRP A 36 0.892 9.397 24.322 1.00 0.00 C ATOM 568 CG TRP A 36 1.609 8.504 23.361 1.00 0.00 C ATOM 569 CD1 TRP A 36 1.304 7.215 23.093 1.00 0.00 C ATOM 570 CD2 TRP A 36 2.718 8.845 22.497 1.00 0.00 C ATOM 571 NE1 TRP A 36 2.172 6.752 22.114 1.00 0.00 N ATOM 572 CE2 TRP A 36 3.063 7.723 21.717 1.00 0.00 C ATOM 573 CE3 TRP A 36 3.447 10.023 22.335 1.00 0.00 C ATOM 574 CZ2 TRP A 36 4.105 7.774 20.793 1.00 0.00 C ATOM 575 CZ3 TRP A 36 4.496 10.081 21.409 1.00 0.00 C ATOM 576 CH2 TRP A 36 4.827 8.958 20.635 1.00 0.00 C ATOM 0 H TRP A 36 -0.432 10.496 25.926 1.00 0.00 H new ATOM 0 HA TRP A 36 1.170 8.161 26.078 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -0.180 9.250 24.187 1.00 0.00 H new ATOM 0 HB3 TRP A 36 1.109 10.430 24.051 1.00 0.00 H new ATOM 0 HD1 TRP A 36 0.518 6.642 23.562 1.00 0.00 H new ATOM 0 HE1 TRP A 36 2.152 5.806 21.734 1.00 0.00 H new ATOM 0 HE3 TRP A 36 3.202 10.893 22.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 4.352 6.904 20.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 5.055 10.997 21.290 1.00 0.00 H new ATOM 0 HH2 TRP A 36 5.636 9.010 19.921 1.00 0.00 H new ATOM 587 N VAL A 37 3.641 9.195 25.469 1.00 0.00 N ATOM 588 CA VAL A 37 5.006 9.618 25.729 1.00 0.00 C ATOM 589 C VAL A 37 5.925 9.110 24.620 1.00 0.00 C ATOM 590 O VAL A 37 6.749 9.849 24.083 1.00 0.00 O ATOM 591 CB VAL A 37 5.468 9.090 27.084 1.00 0.00 C ATOM 592 CG1 VAL A 37 5.070 7.625 27.245 1.00 0.00 C ATOM 593 CG2 VAL A 37 6.982 9.214 27.177 1.00 0.00 C ATOM 0 H VAL A 37 3.542 8.488 24.740 1.00 0.00 H new ATOM 0 HA VAL A 37 5.046 10.707 25.748 1.00 0.00 H new ATOM 0 HB VAL A 37 4.995 9.673 27.874 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.406 7.261 28.216 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.986 7.533 27.178 1.00 0.00 H new ATOM 0 HG13 VAL A 37 5.534 7.033 26.456 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.319 8.838 28.143 1.00 0.00 H new ATOM 0 HG22 VAL A 37 7.444 8.632 26.380 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.268 10.261 27.075 1.00 0.00 H new ATOM 603 N SER A 38 5.757 7.849 24.274 1.00 0.00 N ATOM 604 CA SER A 38 6.533 7.233 23.235 1.00 0.00 C ATOM 605 C SER A 38 5.800 5.989 22.788 1.00 0.00 C ATOM 606 O SER A 38 5.098 5.348 23.570 1.00 0.00 O ATOM 607 CB SER A 38 7.914 6.846 23.740 1.00 0.00 C ATOM 608 OG SER A 38 7.856 6.593 25.136 1.00 0.00 O ATOM 0 H SER A 38 5.076 7.228 24.711 1.00 0.00 H new ATOM 0 HA SER A 38 6.660 7.936 22.411 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.270 5.960 23.214 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.625 7.646 23.534 1.00 0.00 H new ATOM 0 HG SER A 38 8.746 6.342 25.460 1.00 0.00 H new ATOM 614 N CYS A 39 5.966 5.653 21.539 1.00 0.00 N ATOM 615 CA CYS A 39 5.323 4.492 21.007 1.00 0.00 C ATOM 616 C CYS A 39 5.852 3.271 21.737 1.00 0.00 C ATOM 617 O CYS A 39 6.940 3.302 22.313 1.00 0.00 O ATOM 618 CB CYS A 39 5.600 4.389 19.520 1.00 0.00 C ATOM 619 SG CYS A 39 7.341 3.998 19.231 1.00 0.00 S ATOM 0 H CYS A 39 6.542 6.169 20.873 1.00 0.00 H new ATOM 0 HA CYS A 39 4.244 4.558 21.148 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.969 3.618 19.078 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.345 5.329 19.030 1.00 0.00 H new ATOM 624 N SER A 40 5.078 2.209 21.731 1.00 0.00 N ATOM 625 CA SER A 40 5.483 1.004 22.414 1.00 0.00 C ATOM 626 C SER A 40 6.920 0.631 22.049 1.00 0.00 C ATOM 627 O SER A 40 7.685 0.215 22.907 1.00 0.00 O ATOM 628 CB SER A 40 4.538 -0.127 22.037 1.00 0.00 C ATOM 629 OG SER A 40 4.329 -0.116 20.632 1.00 0.00 O ATOM 0 H SER A 40 4.172 2.156 21.265 1.00 0.00 H new ATOM 0 HA SER A 40 5.440 1.175 23.490 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.957 -1.085 22.346 1.00 0.00 H new ATOM 0 HB3 SER A 40 3.588 -0.011 22.558 1.00 0.00 H new ATOM 0 HG SER A 40 3.722 -0.845 20.386 1.00 0.00 H new ATOM 635 N ASN A 41 7.284 0.790 20.785 1.00 0.00 N ATOM 636 CA ASN A 41 8.632 0.450 20.351 1.00 0.00 C ATOM 637 C ASN A 41 9.677 1.224 21.160 1.00 0.00 C ATOM 638 O ASN A 41 10.498 0.630 21.852 1.00 0.00 O ATOM 639 CB ASN A 41 8.796 0.776 18.872 1.00 0.00 C ATOM 640 CG ASN A 41 7.965 -0.180 18.010 1.00 0.00 C ATOM 641 OD1 ASN A 41 8.120 -1.399 18.078 1.00 0.00 O ATOM 642 ND2 ASN A 41 7.085 0.338 17.195 1.00 0.00 N ATOM 0 H ASN A 41 6.674 1.148 20.050 1.00 0.00 H new ATOM 0 HA ASN A 41 8.784 -0.617 20.513 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.486 1.804 18.685 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.847 0.704 18.593 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.516 -0.270 16.605 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.967 1.350 17.149 1.00 0.00 H new ATOM 649 N CYS A 42 9.654 2.543 21.069 1.00 0.00 N ATOM 650 CA CYS A 42 10.620 3.342 21.808 1.00 0.00 C ATOM 651 C CYS A 42 10.679 2.878 23.262 1.00 0.00 C ATOM 652 O CYS A 42 11.740 2.848 23.858 1.00 0.00 O ATOM 653 CB CYS A 42 10.242 4.810 21.755 1.00 0.00 C ATOM 654 SG CYS A 42 10.731 5.502 20.160 1.00 0.00 S ATOM 0 H CYS A 42 8.993 3.076 20.504 1.00 0.00 H new ATOM 0 HA CYS A 42 11.600 3.213 21.349 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.168 4.925 21.899 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.732 5.352 22.564 1.00 0.00 H new ATOM 659 N LYS A 43 9.540 2.530 23.832 1.00 0.00 N ATOM 660 CA LYS A 43 9.516 2.077 25.218 1.00 0.00 C ATOM 661 C LYS A 43 10.267 0.740 25.407 1.00 0.00 C ATOM 662 O LYS A 43 11.080 0.609 26.320 1.00 0.00 O ATOM 663 CB LYS A 43 8.076 1.932 25.682 1.00 0.00 C ATOM 664 CG LYS A 43 7.493 3.321 25.898 1.00 0.00 C ATOM 665 CD LYS A 43 6.105 3.213 26.512 1.00 0.00 C ATOM 666 CE LYS A 43 6.191 2.560 27.892 1.00 0.00 C ATOM 667 NZ LYS A 43 6.951 3.442 28.824 1.00 0.00 N ATOM 0 H LYS A 43 8.631 2.550 23.369 1.00 0.00 H new ATOM 0 HA LYS A 43 10.029 2.826 25.821 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.492 1.388 24.939 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.033 1.356 26.606 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.145 3.900 26.552 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.439 3.854 24.948 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.658 4.204 26.597 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.456 2.625 25.863 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.189 2.381 28.282 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.681 1.589 27.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.741 3.172 29.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.970 3.338 28.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.672 4.432 28.670 1.00 0.00 H new ATOM 681 N ARG A 44 9.976 -0.255 24.571 1.00 0.00 N ATOM 682 CA ARG A 44 10.630 -1.573 24.712 1.00 0.00 C ATOM 683 C ARG A 44 12.140 -1.499 24.486 1.00 0.00 C ATOM 684 O ARG A 44 12.921 -2.078 25.239 1.00 0.00 O ATOM 685 CB ARG A 44 10.079 -2.629 23.731 1.00 0.00 C ATOM 686 CG ARG A 44 9.227 -2.017 22.641 1.00 0.00 C ATOM 687 CD ARG A 44 8.801 -3.106 21.655 1.00 0.00 C ATOM 688 NE ARG A 44 7.407 -3.477 21.886 1.00 0.00 N ATOM 689 CZ ARG A 44 7.065 -4.439 22.746 1.00 0.00 C ATOM 690 NH1 ARG A 44 7.980 -5.111 23.401 1.00 0.00 N ATOM 691 NH2 ARG A 44 5.800 -4.721 22.928 1.00 0.00 N ATOM 0 H ARG A 44 9.309 -0.187 23.803 1.00 0.00 H new ATOM 0 HA ARG A 44 10.410 -1.871 25.737 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.911 -3.169 23.278 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.488 -3.360 24.283 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.348 -1.541 23.076 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.786 -1.239 22.121 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.926 -2.750 20.632 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.442 -3.981 21.768 1.00 0.00 H new ATOM 0 HE ARG A 44 6.673 -2.986 21.375 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.968 -4.901 23.257 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.704 -5.843 24.055 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.084 -4.207 22.415 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.530 -5.455 23.583 1.00 0.00 H new ATOM 705 N TRP A 45 12.540 -0.833 23.426 1.00 0.00 N ATOM 706 CA TRP A 45 13.945 -0.748 23.081 1.00 0.00 C ATOM 707 C TRP A 45 14.587 0.499 23.680 1.00 0.00 C ATOM 708 O TRP A 45 15.805 0.661 23.628 1.00 0.00 O ATOM 709 CB TRP A 45 14.061 -0.732 21.565 1.00 0.00 C ATOM 710 CG TRP A 45 13.257 -1.819 20.927 1.00 0.00 C ATOM 711 CD1 TRP A 45 11.910 -1.862 20.918 1.00 0.00 C ATOM 712 CD2 TRP A 45 13.707 -3.011 20.216 1.00 0.00 C ATOM 713 NE1 TRP A 45 11.498 -2.998 20.275 1.00 0.00 N ATOM 714 CE2 TRP A 45 12.559 -3.737 19.815 1.00 0.00 C ATOM 715 CE3 TRP A 45 14.965 -3.542 19.880 1.00 0.00 C ATOM 716 CZ2 TRP A 45 12.643 -4.931 19.117 1.00 0.00 C ATOM 717 CZ3 TRP A 45 15.059 -4.753 19.169 1.00 0.00 C ATOM 718 CH2 TRP A 45 13.898 -5.446 18.788 1.00 0.00 C ATOM 0 H TRP A 45 11.914 -0.342 22.787 1.00 0.00 H new ATOM 0 HA TRP A 45 14.473 -1.609 23.491 1.00 0.00 H new ATOM 0 HB2 TRP A 45 13.728 0.234 21.187 1.00 0.00 H new ATOM 0 HB3 TRP A 45 15.108 -0.842 21.281 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.258 -1.117 21.350 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.521 -3.263 20.153 1.00 0.00 H new ATOM 0 HE3 TRP A 45 15.864 -3.018 20.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 11.745 -5.459 18.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 16.030 -5.152 18.915 1.00 0.00 H new ATOM 0 HH2 TRP A 45 13.976 -6.375 18.242 1.00 0.00 H new ATOM 729 N ASN A 46 13.767 1.376 24.243 1.00 0.00 N ATOM 730 CA ASN A 46 14.279 2.595 24.840 1.00 0.00 C ATOM 731 C ASN A 46 15.066 3.346 23.774 1.00 0.00 C ATOM 732 O ASN A 46 16.279 3.521 23.866 1.00 0.00 O ATOM 733 CB ASN A 46 15.142 2.237 26.042 1.00 0.00 C ATOM 734 CG ASN A 46 14.260 1.565 27.095 1.00 0.00 C ATOM 735 OD1 ASN A 46 13.890 0.334 26.888 1.00 0.00 O flip ATOM 736 ND2 ASN A 46 13.895 2.169 28.102 1.00 0.00 N flip ATOM 0 H ASN A 46 12.754 1.265 24.297 1.00 0.00 H new ATOM 0 HA ASN A 46 13.473 3.237 25.195 1.00 0.00 H new ATOM 0 HB2 ASN A 46 15.949 1.568 25.742 1.00 0.00 H new ATOM 0 HB3 ASN A 46 15.607 3.133 26.454 1.00 0.00 H new ATOM 0 HD21 ASN A 46 14.191 3.133 28.254 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.296 1.706 28.786 1.00 0.00 H new ATOM 743 N LYS A 47 14.343 3.743 22.738 1.00 0.00 N ATOM 744 CA LYS A 47 14.925 4.428 21.606 1.00 0.00 C ATOM 745 C LYS A 47 14.751 5.948 21.752 1.00 0.00 C ATOM 746 O LYS A 47 15.250 6.544 22.706 1.00 0.00 O ATOM 747 CB LYS A 47 14.235 3.904 20.348 1.00 0.00 C ATOM 748 CG LYS A 47 14.121 2.382 20.442 1.00 0.00 C ATOM 749 CD LYS A 47 13.241 1.844 19.317 1.00 0.00 C ATOM 750 CE LYS A 47 13.969 1.980 17.986 1.00 0.00 C ATOM 751 NZ LYS A 47 13.181 1.302 16.918 1.00 0.00 N ATOM 0 H LYS A 47 13.336 3.597 22.663 1.00 0.00 H new ATOM 0 HA LYS A 47 15.997 4.237 21.546 1.00 0.00 H new ATOM 0 HB2 LYS A 47 13.246 4.350 20.247 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.803 4.185 19.462 1.00 0.00 H new ATOM 0 HG2 LYS A 47 15.112 1.932 20.384 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.700 2.101 21.407 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.995 0.798 19.503 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.299 2.392 19.285 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.105 3.033 17.740 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.963 1.538 18.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.642 1.452 15.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 13.131 0.283 17.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.220 1.698 16.892 1.00 0.00 H new ATOM 765 N ASP A 48 14.052 6.577 20.811 1.00 0.00 N ATOM 766 CA ASP A 48 13.846 8.012 20.867 1.00 0.00 C ATOM 767 C ASP A 48 12.638 8.392 20.007 1.00 0.00 C ATOM 768 O ASP A 48 12.752 8.571 18.795 1.00 0.00 O ATOM 769 CB ASP A 48 15.087 8.721 20.347 1.00 0.00 C ATOM 770 CG ASP A 48 15.085 10.186 20.792 1.00 0.00 C ATOM 771 OD1 ASP A 48 14.150 10.891 20.452 1.00 0.00 O ATOM 772 OD2 ASP A 48 16.021 10.577 21.470 1.00 0.00 O ATOM 0 H ASP A 48 13.624 6.116 20.008 1.00 0.00 H new ATOM 0 HA ASP A 48 13.661 8.313 21.898 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.982 8.222 20.718 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.118 8.664 19.259 1.00 0.00 H new ATOM 777 N CYS A 49 11.483 8.500 20.643 1.00 0.00 N ATOM 778 CA CYS A 49 10.261 8.847 19.932 1.00 0.00 C ATOM 779 C CYS A 49 10.331 10.286 19.421 1.00 0.00 C ATOM 780 O CYS A 49 10.269 11.234 20.200 1.00 0.00 O ATOM 781 CB CYS A 49 9.066 8.700 20.867 1.00 0.00 C ATOM 782 SG CYS A 49 7.711 7.900 19.978 1.00 0.00 S ATOM 0 H CYS A 49 11.365 8.353 21.645 1.00 0.00 H new ATOM 0 HA CYS A 49 10.149 8.175 19.081 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.343 8.109 21.740 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.751 9.678 21.231 1.00 0.00 H new ATOM 787 N THR A 50 10.451 10.443 18.109 1.00 0.00 N ATOM 788 CA THR A 50 10.509 11.773 17.525 1.00 0.00 C ATOM 789 C THR A 50 9.877 11.776 16.133 1.00 0.00 C ATOM 790 O THR A 50 9.823 10.751 15.456 1.00 0.00 O ATOM 791 CB THR A 50 11.955 12.251 17.434 1.00 0.00 C ATOM 792 OG1 THR A 50 12.002 13.484 16.728 1.00 0.00 O ATOM 793 CG2 THR A 50 12.801 11.211 16.708 1.00 0.00 C ATOM 0 H THR A 50 10.509 9.677 17.439 1.00 0.00 H new ATOM 0 HA THR A 50 9.949 12.452 18.168 1.00 0.00 H new ATOM 0 HB THR A 50 12.351 12.392 18.440 1.00 0.00 H new ATOM 0 HG1 THR A 50 12.898 13.872 16.807 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.832 11.559 16.647 1.00 0.00 H new ATOM 0 HG22 THR A 50 12.768 10.269 17.255 1.00 0.00 H new ATOM 0 HG23 THR A 50 12.409 11.060 15.702 1.00 0.00 H new ATOM 801 N PHE A 51 9.427 12.944 15.711 1.00 0.00 N ATOM 802 CA PHE A 51 8.832 13.104 14.409 1.00 0.00 C ATOM 803 C PHE A 51 9.763 13.937 13.551 1.00 0.00 C ATOM 804 O PHE A 51 9.371 14.916 12.921 1.00 0.00 O ATOM 805 CB PHE A 51 7.477 13.776 14.544 1.00 0.00 C ATOM 806 CG PHE A 51 6.426 12.723 14.806 1.00 0.00 C ATOM 807 CD1 PHE A 51 6.781 11.367 14.852 1.00 0.00 C ATOM 808 CD2 PHE A 51 5.091 13.098 14.992 1.00 0.00 C ATOM 809 CE1 PHE A 51 5.810 10.398 15.080 1.00 0.00 C ATOM 810 CE2 PHE A 51 4.118 12.122 15.220 1.00 0.00 C ATOM 811 CZ PHE A 51 4.481 10.770 15.264 1.00 0.00 C ATOM 0 H PHE A 51 9.466 13.801 16.263 1.00 0.00 H new ATOM 0 HA PHE A 51 8.683 12.132 13.938 1.00 0.00 H new ATOM 0 HB2 PHE A 51 7.496 14.499 15.359 1.00 0.00 H new ATOM 0 HB3 PHE A 51 7.238 14.327 13.634 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.811 11.075 14.710 1.00 0.00 H new ATOM 0 HD2 PHE A 51 4.813 14.141 14.959 1.00 0.00 H new ATOM 0 HE1 PHE A 51 6.087 9.355 15.114 1.00 0.00 H new ATOM 0 HE2 PHE A 51 3.087 12.410 15.362 1.00 0.00 H new ATOM 0 HZ PHE A 51 3.729 10.015 15.441 1.00 0.00 H new ATOM 821 N ASN A 52 11.007 13.519 13.531 1.00 0.00 N ATOM 822 CA ASN A 52 12.016 14.188 12.749 1.00 0.00 C ATOM 823 C ASN A 52 11.704 13.991 11.276 1.00 0.00 C ATOM 824 O ASN A 52 11.938 14.873 10.454 1.00 0.00 O ATOM 825 CB ASN A 52 13.356 13.574 13.059 1.00 0.00 C ATOM 826 CG ASN A 52 14.035 14.330 14.199 1.00 0.00 C ATOM 827 OD1 ASN A 52 13.418 15.143 14.887 1.00 0.00 O ATOM 828 ND2 ASN A 52 15.293 14.082 14.432 1.00 0.00 N ATOM 0 H ASN A 52 11.345 12.711 14.053 1.00 0.00 H new ATOM 0 HA ASN A 52 12.033 15.252 12.984 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.229 12.527 13.333 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.988 13.597 12.171 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.776 14.564 15.191 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.795 13.406 13.856 1.00 0.00 H new ATOM 835 N TRP A 53 11.156 12.827 10.955 1.00 0.00 N ATOM 836 CA TRP A 53 10.797 12.539 9.593 1.00 0.00 C ATOM 837 C TRP A 53 9.826 13.610 9.150 1.00 0.00 C ATOM 838 O TRP A 53 9.920 14.146 8.052 1.00 0.00 O ATOM 839 CB TRP A 53 10.172 11.148 9.488 1.00 0.00 C ATOM 840 CG TRP A 53 8.869 10.940 10.217 1.00 0.00 C ATOM 841 CD1 TRP A 53 8.697 10.830 11.552 1.00 0.00 C ATOM 842 CD2 TRP A 53 7.559 10.764 9.648 1.00 0.00 C ATOM 843 NE1 TRP A 53 7.362 10.584 11.819 1.00 0.00 N ATOM 844 CE2 TRP A 53 6.616 10.534 10.670 1.00 0.00 C ATOM 845 CE3 TRP A 53 7.130 10.786 8.335 1.00 0.00 C ATOM 846 CZ2 TRP A 53 5.271 10.325 10.371 1.00 0.00 C ATOM 847 CZ3 TRP A 53 5.788 10.585 8.031 1.00 0.00 C ATOM 848 CH2 TRP A 53 4.859 10.352 9.041 1.00 0.00 C ATOM 0 H TRP A 53 10.956 12.080 11.620 1.00 0.00 H new ATOM 0 HA TRP A 53 11.677 12.540 8.950 1.00 0.00 H new ATOM 0 HB2 TRP A 53 10.012 10.924 8.433 1.00 0.00 H new ATOM 0 HB3 TRP A 53 10.893 10.421 9.863 1.00 0.00 H new ATOM 0 HD1 TRP A 53 9.477 10.920 12.293 1.00 0.00 H new ATOM 0 HE1 TRP A 53 6.980 10.456 12.756 1.00 0.00 H new ATOM 0 HE3 TRP A 53 7.841 10.960 7.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 4.557 10.144 11.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.463 10.610 7.001 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.820 10.192 8.794 1.00 0.00 H new ATOM 859 N LEU A 54 8.922 13.931 10.051 1.00 0.00 N ATOM 860 CA LEU A 54 7.932 14.962 9.816 1.00 0.00 C ATOM 861 C LEU A 54 8.594 16.334 9.724 1.00 0.00 C ATOM 862 O LEU A 54 8.172 17.200 8.963 1.00 0.00 O ATOM 863 CB LEU A 54 6.974 14.940 10.985 1.00 0.00 C ATOM 864 CG LEU A 54 6.368 13.560 11.042 1.00 0.00 C ATOM 865 CD1 LEU A 54 5.337 13.483 12.132 1.00 0.00 C ATOM 866 CD2 LEU A 54 5.696 13.267 9.717 1.00 0.00 C ATOM 0 H LEU A 54 8.852 13.486 10.966 1.00 0.00 H new ATOM 0 HA LEU A 54 7.413 14.776 8.876 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.496 15.169 11.914 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.198 15.696 10.860 1.00 0.00 H new ATOM 0 HG LEU A 54 7.156 12.835 11.245 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.910 12.480 12.159 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.805 13.704 13.091 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.547 14.209 11.938 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.254 12.271 9.746 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.916 14.006 9.534 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.434 13.313 8.917 1.00 0.00 H new ATOM 878 N SER A 55 9.622 16.520 10.524 1.00 0.00 N ATOM 879 CA SER A 55 10.336 17.785 10.560 1.00 0.00 C ATOM 880 C SER A 55 11.239 17.959 9.329 1.00 0.00 C ATOM 881 O SER A 55 11.710 19.059 9.051 1.00 0.00 O ATOM 882 CB SER A 55 11.180 17.839 11.825 1.00 0.00 C ATOM 883 OG SER A 55 10.338 17.689 12.961 1.00 0.00 O ATOM 0 H SER A 55 9.985 15.811 11.161 1.00 0.00 H new ATOM 0 HA SER A 55 9.606 18.594 10.554 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.931 17.049 11.808 1.00 0.00 H new ATOM 0 HB3 SER A 55 11.715 18.787 11.878 1.00 0.00 H new ATOM 0 HG SER A 55 10.013 16.766 13.008 1.00 0.00 H new ATOM 889 N SER A 56 11.484 16.880 8.603 1.00 0.00 N ATOM 890 CA SER A 56 12.335 16.948 7.423 1.00 0.00 C ATOM 891 C SER A 56 11.488 17.098 6.153 1.00 0.00 C ATOM 892 O SER A 56 12.017 17.297 5.061 1.00 0.00 O ATOM 893 CB SER A 56 13.178 15.680 7.328 1.00 0.00 C ATOM 894 OG SER A 56 14.165 15.841 6.317 1.00 0.00 O ATOM 0 H SER A 56 11.110 15.953 8.806 1.00 0.00 H new ATOM 0 HA SER A 56 12.986 17.818 7.512 1.00 0.00 H new ATOM 0 HB2 SER A 56 13.654 15.475 8.287 1.00 0.00 H new ATOM 0 HB3 SER A 56 12.543 14.825 7.098 1.00 0.00 H new ATOM 0 HG SER A 56 13.793 16.365 5.577 1.00 0.00 H new ATOM 900 N GLN A 57 10.176 16.997 6.301 1.00 0.00 N ATOM 901 CA GLN A 57 9.284 17.120 5.160 1.00 0.00 C ATOM 902 C GLN A 57 9.070 18.593 4.843 1.00 0.00 C ATOM 903 O GLN A 57 9.739 19.462 5.398 1.00 0.00 O ATOM 904 CB GLN A 57 7.942 16.463 5.479 1.00 0.00 C ATOM 905 CG GLN A 57 8.184 15.254 6.368 1.00 0.00 C ATOM 906 CD GLN A 57 6.877 14.554 6.708 1.00 0.00 C ATOM 907 OE1 GLN A 57 6.913 13.262 6.850 1.00 0.00 O flip ATOM 908 NE2 GLN A 57 5.831 15.183 6.867 1.00 0.00 N flip ATOM 0 H GLN A 57 9.709 16.832 7.193 1.00 0.00 H new ATOM 0 HA GLN A 57 9.729 16.623 4.298 1.00 0.00 H new ATOM 0 HB2 GLN A 57 7.284 17.173 5.980 1.00 0.00 H new ATOM 0 HB3 GLN A 57 7.442 16.160 4.559 1.00 0.00 H new ATOM 0 HG2 GLN A 57 8.853 14.557 5.864 1.00 0.00 H new ATOM 0 HG3 GLN A 57 8.682 15.567 7.286 1.00 0.00 H new ATOM 0 HE21 GLN A 57 5.823 16.196 6.751 1.00 0.00 H new ATOM 0 HE22 GLN A 57 4.973 14.691 7.115 1.00 0.00 H new ATOM 917 N ARG A 58 8.124 18.874 3.966 1.00 0.00 N ATOM 918 CA ARG A 58 7.830 20.249 3.613 1.00 0.00 C ATOM 919 C ARG A 58 6.825 20.850 4.603 1.00 0.00 C ATOM 920 O ARG A 58 6.004 21.684 4.232 1.00 0.00 O ATOM 921 CB ARG A 58 7.262 20.305 2.200 1.00 0.00 C ATOM 922 CG ARG A 58 8.329 19.840 1.216 1.00 0.00 C ATOM 923 CD ARG A 58 7.766 19.869 -0.201 1.00 0.00 C ATOM 924 NE ARG A 58 8.804 19.497 -1.152 1.00 0.00 N ATOM 925 CZ ARG A 58 8.560 19.439 -2.457 1.00 0.00 C ATOM 926 NH1 ARG A 58 7.368 19.724 -2.921 1.00 0.00 N ATOM 927 NH2 ARG A 58 9.514 19.098 -3.284 1.00 0.00 N ATOM 0 H ARG A 58 7.552 18.176 3.490 1.00 0.00 H new ATOM 0 HA ARG A 58 8.752 20.829 3.656 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.379 19.671 2.124 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.947 21.321 1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.205 20.485 1.283 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.655 18.831 1.468 1.00 0.00 H new ATOM 0 HD2 ARG A 58 6.923 19.182 -0.281 1.00 0.00 H new ATOM 0 HD3 ARG A 58 7.389 20.865 -0.432 1.00 0.00 H new ATOM 0 HE ARG A 58 9.739 19.276 -0.809 1.00 0.00 H new ATOM 0 HH11 ARG A 58 6.622 19.992 -2.279 1.00 0.00 H new ATOM 0 HH12 ARG A 58 7.187 19.678 -3.924 1.00 0.00 H new ATOM 0 HH21 ARG A 58 10.444 18.877 -2.927 1.00 0.00 H new ATOM 0 HH22 ARG A 58 9.328 19.053 -4.286 1.00 0.00 H new ATOM 941 N SER A 59 6.895 20.431 5.863 1.00 0.00 N ATOM 942 CA SER A 59 5.988 20.953 6.868 1.00 0.00 C ATOM 943 C SER A 59 6.764 21.842 7.837 1.00 0.00 C ATOM 944 O SER A 59 6.714 23.068 7.751 1.00 0.00 O ATOM 945 CB SER A 59 5.328 19.799 7.616 1.00 0.00 C ATOM 946 OG SER A 59 6.306 18.812 7.918 1.00 0.00 O ATOM 0 H SER A 59 7.563 19.740 6.205 1.00 0.00 H new ATOM 0 HA SER A 59 5.210 21.546 6.388 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.867 20.163 8.534 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.533 19.365 7.010 1.00 0.00 H new ATOM 0 HG SER A 59 5.884 18.070 8.400 1.00 0.00 H new ATOM 952 N LYS A 60 7.490 21.217 8.748 1.00 0.00 N ATOM 953 CA LYS A 60 8.282 21.965 9.709 1.00 0.00 C ATOM 954 C LYS A 60 9.470 22.611 8.995 1.00 0.00 C ATOM 955 O LYS A 60 9.772 23.785 9.200 1.00 0.00 O ATOM 956 CB LYS A 60 8.781 21.038 10.810 1.00 0.00 C ATOM 957 CG LYS A 60 9.356 21.874 11.948 1.00 0.00 C ATOM 958 CD LYS A 60 9.684 20.976 13.135 1.00 0.00 C ATOM 959 CE LYS A 60 10.172 21.834 14.298 1.00 0.00 C ATOM 960 NZ LYS A 60 10.449 20.968 15.480 1.00 0.00 N ATOM 0 H LYS A 60 7.548 20.203 8.842 1.00 0.00 H new ATOM 0 HA LYS A 60 7.663 22.741 10.158 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.964 20.416 11.176 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.543 20.364 10.417 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.255 22.392 11.613 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.640 22.640 12.247 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.801 20.409 13.432 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.449 20.251 12.857 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.075 22.373 14.011 1.00 0.00 H new ATOM 0 HE3 LYS A 60 9.421 22.582 14.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.781 21.556 16.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.578 20.473 15.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.181 20.271 15.236 1.00 0.00 H new ATOM 974 N ASN A 61 10.138 21.831 8.154 1.00 0.00 N ATOM 975 CA ASN A 61 11.285 22.330 7.412 1.00 0.00 C ATOM 976 C ASN A 61 10.845 23.413 6.426 1.00 0.00 C ATOM 977 O ASN A 61 9.654 23.627 6.208 1.00 0.00 O ATOM 978 CB ASN A 61 11.936 21.185 6.651 1.00 0.00 C ATOM 979 CG ASN A 61 13.434 21.157 6.945 1.00 0.00 C ATOM 980 OD1 ASN A 61 14.220 21.890 6.345 1.00 0.00 O ATOM 981 ND2 ASN A 61 13.855 20.347 7.873 1.00 0.00 N ATOM 0 H ASN A 61 9.905 20.855 7.970 1.00 0.00 H new ATOM 0 HA ASN A 61 12.001 22.758 8.113 1.00 0.00 H new ATOM 0 HB2 ASN A 61 11.481 20.238 6.941 1.00 0.00 H new ATOM 0 HB3 ASN A 61 11.768 21.305 5.581 1.00 0.00 H new ATOM 0 HD21 ASN A 61 14.846 20.315 8.110 1.00 0.00 H new ATOM 0 HD22 ASN A 61 13.193 19.745 8.363 1.00 0.00 H new ATOM 988 N SER A 62 11.816 24.087 5.828 1.00 0.00 N ATOM 989 CA SER A 62 11.518 25.136 4.869 1.00 0.00 C ATOM 990 C SER A 62 12.666 25.255 3.865 1.00 0.00 C ATOM 991 O SER A 62 13.664 24.541 3.959 1.00 0.00 O ATOM 992 CB SER A 62 11.331 26.461 5.604 1.00 0.00 C ATOM 993 OG SER A 62 10.880 27.454 4.692 1.00 0.00 O ATOM 0 H SER A 62 12.810 23.927 5.989 1.00 0.00 H new ATOM 0 HA SER A 62 10.601 24.890 4.334 1.00 0.00 H new ATOM 0 HB2 SER A 62 10.610 26.341 6.412 1.00 0.00 H new ATOM 0 HB3 SER A 62 12.271 26.772 6.059 1.00 0.00 H new ATOM 0 HG SER A 62 10.759 28.303 5.166 1.00 0.00 H new ATOM 999 N SER A 63 12.520 26.158 2.909 1.00 0.00 N ATOM 1000 CA SER A 63 13.550 26.357 1.903 1.00 0.00 C ATOM 1001 C SER A 63 14.573 27.377 2.404 1.00 0.00 C ATOM 1002 O SER A 63 14.380 27.891 3.494 1.00 0.00 O ATOM 1003 CB SER A 63 12.916 26.859 0.612 1.00 0.00 C ATOM 1004 OG SER A 63 11.897 25.957 0.205 1.00 0.00 O ATOM 1005 OXT SER A 63 15.527 27.630 1.689 1.00 0.00 O ATOM 0 H SER A 63 11.704 26.761 2.809 1.00 0.00 H new ATOM 0 HA SER A 63 14.053 25.409 1.713 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.497 27.854 0.762 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.673 26.946 -0.168 1.00 0.00 H new ATOM 0 HG SER A 63 11.487 26.279 -0.625 1.00 0.00 H new TER 1011 SER A 63 HETATM 1012 ZN ZN A 64 7.545 4.103 16.885 1.00 0.00 ZN HETATM 1013 ZN ZN A 65 8.682 5.944 19.123 1.00 0.00 ZN