USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=16 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 50 THR OG1 : rot 170:sc= -0.0536 USER MOD Set 1.2: A 52 ASN : amide:sc= -0.164 K(o=-0.22,f=-2.4!) USER MOD Set 2.1: A 9 ASN : amide:sc= -2.27 K(o=-2.9,f=-6!) USER MOD Set 2.2: A 11 SER OG : rot 160:sc= -0.673 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 152:sc= -0.226 (180deg=-1.46!) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0219 USER MOD Single : A 8 GLN : amide:sc= -2.09 K(o=-2.1,f=-3.2!) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-5!) USER MOD Single : A 17 LYS NZ :NH3+ -159:sc= 0.876 (180deg=0.6) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -0.173 F(o=-0.68,f=-0.17) USER MOD Single : A 29 ASN : amide:sc= -0.215 K(o=-0.21,f=-3.3!) USER MOD Single : A 32 ASN : amide:sc= -0.57! C(o=-0.57!,f=-3.3!) USER MOD Single : A 34 ASN : amide:sc= 0.861 K(o=0.86,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0176 USER MOD Single : A 40 SER OG : rot -93:sc= 0.605 USER MOD Single : A 41 ASN : amide:sc= -1.34! C(o=-1.3!,f=-7.8!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.244 X(o=-0.24,f=0) USER MOD Single : A 47 LYS NZ :NH3+ -173:sc= -0.721 (180deg=-0.739) USER MOD Single : A 55 SER OG : rot 71:sc= 0.285 USER MOD Single : A 56 SER OG : rot 15:sc= 0.432 USER MOD Single : A 57 GLN : amide:sc= -8.05! C(o=-8!,f=-7.6!) USER MOD Single : A 59 SER OG : rot 51:sc= 0.894 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN :FLIP amide:sc= -1.23 F(o=-1.9!,f=-1.2) USER MOD Single : A 62 SER OG : rot 180:sc= -1.07 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -7.464 4.056 -4.815 1.00 0.00 N ATOM 2 CA GLY A -1 -6.616 5.236 -5.146 1.00 0.00 C ATOM 3 C GLY A -1 -5.401 4.780 -5.954 1.00 0.00 C ATOM 4 O GLY A -1 -4.265 4.873 -5.493 1.00 0.00 O ATOM 0 H1 GLY A -1 -8.291 4.366 -4.265 1.00 0.00 H new ATOM 0 H2 GLY A -1 -7.783 3.601 -5.694 1.00 0.00 H new ATOM 0 H3 GLY A -1 -6.910 3.377 -4.255 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -7.193 5.964 -5.717 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -6.292 5.733 -4.231 1.00 0.00 H new ATOM 10 N SER A 0 -5.648 4.286 -7.160 1.00 0.00 N ATOM 11 CA SER A 0 -4.565 3.822 -8.014 1.00 0.00 C ATOM 12 C SER A 0 -3.655 4.993 -8.391 1.00 0.00 C ATOM 13 O SER A 0 -2.433 4.906 -8.275 1.00 0.00 O ATOM 14 CB SER A 0 -5.145 3.192 -9.276 1.00 0.00 C ATOM 15 OG SER A 0 -4.087 2.719 -10.097 1.00 0.00 O ATOM 0 H SER A 0 -6.580 4.197 -7.565 1.00 0.00 H new ATOM 0 HA SER A 0 -3.978 3.079 -7.475 1.00 0.00 H new ATOM 0 HB2 SER A 0 -5.811 2.370 -9.012 1.00 0.00 H new ATOM 0 HB3 SER A 0 -5.742 3.924 -9.820 1.00 0.00 H new ATOM 0 HG SER A 0 -4.459 2.313 -10.908 1.00 0.00 H new ATOM 21 N MET A 1 -4.254 6.083 -8.844 1.00 0.00 N ATOM 22 CA MET A 1 -3.483 7.252 -9.233 1.00 0.00 C ATOM 23 C MET A 1 -3.402 8.242 -8.070 1.00 0.00 C ATOM 24 O MET A 1 -4.421 8.695 -7.551 1.00 0.00 O ATOM 25 CB MET A 1 -4.137 7.923 -10.434 1.00 0.00 C ATOM 26 CG MET A 1 -4.172 6.946 -11.605 1.00 0.00 C ATOM 27 SD MET A 1 -4.998 7.722 -13.015 1.00 0.00 S ATOM 28 CE MET A 1 -3.799 9.051 -13.283 1.00 0.00 C ATOM 0 H MET A 1 -5.264 6.182 -8.951 1.00 0.00 H new ATOM 0 HA MET A 1 -2.474 6.937 -9.500 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.149 8.240 -10.181 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.582 8.819 -10.711 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.158 6.654 -11.879 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.699 6.036 -11.317 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.806 9.341 -14.334 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.065 9.911 -12.668 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.803 8.703 -13.009 1.00 0.00 H new ATOM 38 N ALA A 2 -2.184 8.578 -7.673 1.00 0.00 N ATOM 39 CA ALA A 2 -1.981 9.514 -6.580 1.00 0.00 C ATOM 40 C ALA A 2 -0.834 10.463 -6.926 1.00 0.00 C ATOM 41 O ALA A 2 0.319 10.048 -7.029 1.00 0.00 O ATOM 42 CB ALA A 2 -1.651 8.752 -5.302 1.00 0.00 C ATOM 0 H ALA A 2 -1.325 8.218 -8.090 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.893 10.091 -6.426 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.500 9.459 -4.486 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.475 8.083 -5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.742 8.169 -5.450 1.00 0.00 H new ATOM 48 N ASP A 3 -1.156 11.735 -7.111 1.00 0.00 N ATOM 49 CA ASP A 3 -0.145 12.720 -7.451 1.00 0.00 C ATOM 50 C ASP A 3 0.271 13.500 -6.208 1.00 0.00 C ATOM 51 O ASP A 3 1.455 13.631 -5.903 1.00 0.00 O ATOM 52 CB ASP A 3 -0.700 13.683 -8.494 1.00 0.00 C ATOM 53 CG ASP A 3 0.298 14.816 -8.736 1.00 0.00 C ATOM 54 OD1 ASP A 3 1.387 14.530 -9.206 1.00 0.00 O ATOM 55 OD2 ASP A 3 -0.043 15.950 -8.443 1.00 0.00 O ATOM 0 H ASP A 3 -2.103 12.105 -7.032 1.00 0.00 H new ATOM 0 HA ASP A 3 0.727 12.206 -7.855 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.894 13.152 -9.426 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.652 14.091 -8.155 1.00 0.00 H new ATOM 60 N THR A 4 -0.714 14.021 -5.501 1.00 0.00 N ATOM 61 CA THR A 4 -0.452 14.791 -4.303 1.00 0.00 C ATOM 62 C THR A 4 -0.001 13.871 -3.168 1.00 0.00 C ATOM 63 O THR A 4 -0.421 12.718 -3.079 1.00 0.00 O ATOM 64 CB THR A 4 -1.718 15.536 -3.907 1.00 0.00 C ATOM 65 OG1 THR A 4 -2.778 14.609 -3.726 1.00 0.00 O ATOM 66 CG2 THR A 4 -2.086 16.520 -5.010 1.00 0.00 C ATOM 0 H THR A 4 -1.702 13.924 -5.736 1.00 0.00 H new ATOM 0 HA THR A 4 0.347 15.507 -4.498 1.00 0.00 H new ATOM 0 HB THR A 4 -1.548 16.076 -2.975 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.593 15.090 -3.469 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.993 17.057 -4.731 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.272 17.231 -5.150 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.257 15.977 -5.940 1.00 0.00 H new ATOM 74 N ARG A 5 0.862 14.391 -2.308 1.00 0.00 N ATOM 75 CA ARG A 5 1.368 13.612 -1.189 1.00 0.00 C ATOM 76 C ARG A 5 0.293 13.466 -0.114 1.00 0.00 C ATOM 77 O ARG A 5 -0.566 14.333 0.045 1.00 0.00 O ATOM 78 CB ARG A 5 2.591 14.300 -0.593 1.00 0.00 C ATOM 79 CG ARG A 5 3.714 14.324 -1.621 1.00 0.00 C ATOM 80 CD ARG A 5 4.932 15.025 -1.025 1.00 0.00 C ATOM 81 NE ARG A 5 6.063 14.916 -1.937 1.00 0.00 N ATOM 82 CZ ARG A 5 6.711 13.766 -2.108 1.00 0.00 C ATOM 83 NH1 ARG A 5 6.359 12.696 -1.438 1.00 0.00 N ATOM 84 NH2 ARG A 5 7.713 13.706 -2.948 1.00 0.00 N ATOM 0 H ARG A 5 1.224 15.343 -2.363 1.00 0.00 H new ATOM 0 HA ARG A 5 1.645 12.622 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.338 15.317 -0.292 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.916 13.773 0.304 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.974 13.307 -1.916 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.386 14.843 -2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.704 16.074 -0.839 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.185 14.579 -0.063 1.00 0.00 H new ATOM 0 HE ARG A 5 6.365 15.740 -2.457 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.582 12.740 -0.778 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.862 11.819 -1.576 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.994 14.538 -3.467 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.213 12.827 -3.083 1.00 0.00 H new ATOM 98 N ARG A 6 0.349 12.366 0.620 1.00 0.00 N ATOM 99 CA ARG A 6 -0.618 12.114 1.675 1.00 0.00 C ATOM 100 C ARG A 6 0.079 11.460 2.864 1.00 0.00 C ATOM 101 O ARG A 6 1.246 11.081 2.781 1.00 0.00 O ATOM 102 CB ARG A 6 -1.709 11.179 1.166 1.00 0.00 C ATOM 103 CG ARG A 6 -2.062 11.536 -0.272 1.00 0.00 C ATOM 104 CD ARG A 6 -3.133 10.578 -0.784 1.00 0.00 C ATOM 105 NE ARG A 6 -3.253 10.700 -2.230 1.00 0.00 N ATOM 106 CZ ARG A 6 -3.783 11.780 -2.798 1.00 0.00 C ATOM 107 NH1 ARG A 6 -4.261 12.753 -2.063 1.00 0.00 N ATOM 108 NH2 ARG A 6 -3.843 11.861 -4.100 1.00 0.00 N ATOM 0 H ARG A 6 1.052 11.636 0.505 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.062 13.062 1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.370 10.145 1.221 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.593 11.258 1.798 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.422 12.563 -0.325 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.174 11.476 -0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.875 9.553 -0.516 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.089 10.800 -0.310 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.922 9.938 -2.822 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.229 12.687 -1.046 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.665 13.577 -2.508 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.485 11.099 -4.675 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.248 12.686 -4.541 1.00 0.00 H new ATOM 122 N ARG A 7 -0.644 11.313 3.961 1.00 0.00 N ATOM 123 CA ARG A 7 -0.078 10.684 5.139 1.00 0.00 C ATOM 124 C ARG A 7 -0.342 9.180 5.080 1.00 0.00 C ATOM 125 O ARG A 7 -1.303 8.733 4.457 1.00 0.00 O ATOM 126 CB ARG A 7 -0.710 11.263 6.400 1.00 0.00 C ATOM 127 CG ARG A 7 0.273 11.137 7.559 1.00 0.00 C ATOM 128 CD ARG A 7 1.184 12.360 7.588 1.00 0.00 C ATOM 129 NE ARG A 7 0.420 13.530 7.997 1.00 0.00 N ATOM 130 CZ ARG A 7 0.977 14.738 8.047 1.00 0.00 C ATOM 131 NH1 ARG A 7 2.232 14.905 7.705 1.00 0.00 N ATOM 132 NH2 ARG A 7 0.264 15.763 8.438 1.00 0.00 N ATOM 0 H ARG A 7 -1.613 11.617 4.060 1.00 0.00 H new ATOM 0 HA ARG A 7 0.995 10.872 5.165 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.972 12.309 6.242 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.635 10.735 6.633 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.268 11.051 8.501 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.867 10.230 7.449 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.011 12.194 8.279 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.620 12.524 6.603 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.562 13.422 8.250 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.788 14.106 7.398 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.652 15.833 7.746 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.713 15.634 8.702 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.685 16.691 8.479 1.00 0.00 H new ATOM 146 N GLN A 8 0.509 8.407 5.731 1.00 0.00 N ATOM 147 CA GLN A 8 0.346 6.963 5.741 1.00 0.00 C ATOM 148 C GLN A 8 0.894 6.394 7.049 1.00 0.00 C ATOM 149 O GLN A 8 0.137 6.049 7.957 1.00 0.00 O ATOM 150 CB GLN A 8 1.081 6.352 4.545 1.00 0.00 C ATOM 151 CG GLN A 8 0.648 4.899 4.345 1.00 0.00 C ATOM 152 CD GLN A 8 1.413 3.974 5.299 1.00 0.00 C ATOM 153 OE1 GLN A 8 0.974 3.700 6.414 1.00 0.00 O ATOM 154 NE2 GLN A 8 2.554 3.484 4.898 1.00 0.00 N ATOM 0 H GLN A 8 1.314 8.750 6.256 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.713 6.716 5.665 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.869 6.929 3.645 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.158 6.399 4.708 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.424 4.805 4.520 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.830 4.598 3.313 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.911 3.716 3.971 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.089 2.869 5.511 1.00 0.00 H new ATOM 163 N ASN A 9 2.210 6.312 7.149 1.00 0.00 N ATOM 164 CA ASN A 9 2.822 5.795 8.350 1.00 0.00 C ATOM 165 C ASN A 9 2.866 6.898 9.398 1.00 0.00 C ATOM 166 O ASN A 9 3.411 7.967 9.168 1.00 0.00 O ATOM 167 CB ASN A 9 4.237 5.297 8.050 1.00 0.00 C ATOM 168 CG ASN A 9 5.267 6.225 8.699 1.00 0.00 C ATOM 169 OD1 ASN A 9 5.799 7.135 8.063 1.00 0.00 O ATOM 170 ND2 ASN A 9 5.559 6.033 9.955 1.00 0.00 N ATOM 0 H ASN A 9 2.864 6.594 6.419 1.00 0.00 H new ATOM 0 HA ASN A 9 2.235 4.957 8.726 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.362 4.282 8.427 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.397 5.259 6.973 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.234 6.640 10.420 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.112 5.276 10.473 1.00 0.00 H new ATOM 177 N HIS A 10 2.282 6.634 10.542 1.00 0.00 N ATOM 178 CA HIS A 10 2.274 7.606 11.617 1.00 0.00 C ATOM 179 C HIS A 10 3.385 7.281 12.617 1.00 0.00 C ATOM 180 O HIS A 10 3.733 8.094 13.474 1.00 0.00 O ATOM 181 CB HIS A 10 0.917 7.590 12.292 1.00 0.00 C ATOM 182 CG HIS A 10 -0.061 8.289 11.393 1.00 0.00 C ATOM 183 ND1 HIS A 10 -0.707 7.642 10.344 1.00 0.00 N ATOM 184 CD2 HIS A 10 -0.493 9.589 11.354 1.00 0.00 C ATOM 185 CE1 HIS A 10 -1.488 8.551 9.729 1.00 0.00 C ATOM 186 NE2 HIS A 10 -1.391 9.756 10.308 1.00 0.00 N ATOM 0 H HIS A 10 1.806 5.757 10.756 1.00 0.00 H new ATOM 0 HA HIS A 10 2.457 8.604 11.218 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.597 6.565 12.478 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.968 8.089 13.260 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.182 10.367 12.035 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.114 8.336 8.876 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.874 10.613 10.038 1.00 0.00 H new ATOM 195 N SER A 11 3.925 6.078 12.491 1.00 0.00 N ATOM 196 CA SER A 11 4.988 5.606 13.358 1.00 0.00 C ATOM 197 C SER A 11 6.101 6.646 13.488 1.00 0.00 C ATOM 198 O SER A 11 6.464 7.324 12.526 1.00 0.00 O ATOM 199 CB SER A 11 5.561 4.326 12.772 1.00 0.00 C ATOM 200 OG SER A 11 4.631 3.787 11.840 1.00 0.00 O ATOM 0 H SER A 11 3.636 5.403 11.783 1.00 0.00 H new ATOM 0 HA SER A 11 4.576 5.425 14.351 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.512 4.530 12.280 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.760 3.605 13.565 1.00 0.00 H new ATOM 0 HG SER A 11 5.094 3.171 11.235 1.00 0.00 H new ATOM 206 N CYS A 12 6.629 6.754 14.695 1.00 0.00 N ATOM 207 CA CYS A 12 7.690 7.688 14.990 1.00 0.00 C ATOM 208 C CYS A 12 8.955 7.388 14.155 1.00 0.00 C ATOM 209 O CYS A 12 9.102 6.307 13.579 1.00 0.00 O ATOM 210 CB CYS A 12 8.005 7.608 16.472 1.00 0.00 C ATOM 211 SG CYS A 12 8.977 6.130 16.823 1.00 0.00 S ATOM 0 H CYS A 12 6.331 6.195 15.494 1.00 0.00 H new ATOM 0 HA CYS A 12 7.362 8.694 14.729 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.555 8.496 16.783 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.079 7.589 17.047 1.00 0.00 H new ATOM 216 N ASP A 13 9.840 8.379 14.096 1.00 0.00 N ATOM 217 CA ASP A 13 11.097 8.310 13.337 1.00 0.00 C ATOM 218 C ASP A 13 11.759 6.923 13.303 1.00 0.00 C ATOM 219 O ASP A 13 12.011 6.378 12.234 1.00 0.00 O ATOM 220 CB ASP A 13 12.097 9.287 13.943 1.00 0.00 C ATOM 221 CG ASP A 13 12.267 10.493 13.030 1.00 0.00 C ATOM 222 OD1 ASP A 13 11.287 11.171 12.802 1.00 0.00 O ATOM 223 OD2 ASP A 13 13.376 10.716 12.571 1.00 0.00 O ATOM 0 H ASP A 13 9.708 9.268 14.579 1.00 0.00 H new ATOM 0 HA ASP A 13 10.830 8.557 12.309 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.752 9.610 14.925 1.00 0.00 H new ATOM 0 HB3 ASP A 13 13.058 8.793 14.089 1.00 0.00 H new ATOM 228 N PRO A 14 12.121 6.360 14.460 1.00 0.00 N ATOM 229 CA PRO A 14 12.832 5.079 14.531 1.00 0.00 C ATOM 230 C PRO A 14 12.082 3.881 13.937 1.00 0.00 C ATOM 231 O PRO A 14 12.692 3.025 13.294 1.00 0.00 O ATOM 232 CB PRO A 14 13.108 4.899 16.018 1.00 0.00 C ATOM 233 CG PRO A 14 12.045 5.731 16.706 1.00 0.00 C ATOM 234 CD PRO A 14 11.837 6.925 15.778 1.00 0.00 C ATOM 0 HA PRO A 14 13.732 5.109 13.917 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.042 3.851 16.310 1.00 0.00 H new ATOM 0 HB3 PRO A 14 14.110 5.240 16.280 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.123 5.166 16.839 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.369 6.050 17.697 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.821 7.315 15.841 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.510 7.748 16.020 1.00 0.00 H new ATOM 242 N CYS A 15 10.784 3.795 14.150 1.00 0.00 N ATOM 243 CA CYS A 15 10.039 2.670 13.625 1.00 0.00 C ATOM 244 C CYS A 15 9.726 2.858 12.143 1.00 0.00 C ATOM 245 O CYS A 15 9.880 1.930 11.356 1.00 0.00 O ATOM 246 CB CYS A 15 8.753 2.511 14.402 1.00 0.00 C ATOM 247 SG CYS A 15 9.127 2.411 16.158 1.00 0.00 S ATOM 0 H CYS A 15 10.233 4.476 14.672 1.00 0.00 H new ATOM 0 HA CYS A 15 10.650 1.774 13.731 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.091 3.354 14.207 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.228 1.612 14.079 1.00 0.00 H new ATOM 252 N ARG A 16 9.281 4.046 11.761 1.00 0.00 N ATOM 253 CA ARG A 16 8.957 4.284 10.364 1.00 0.00 C ATOM 254 C ARG A 16 10.152 3.897 9.484 1.00 0.00 C ATOM 255 O ARG A 16 9.982 3.335 8.402 1.00 0.00 O ATOM 256 CB ARG A 16 8.563 5.735 10.147 1.00 0.00 C ATOM 257 CG ARG A 16 9.794 6.605 10.191 1.00 0.00 C ATOM 258 CD ARG A 16 9.384 8.061 10.078 1.00 0.00 C ATOM 259 NE ARG A 16 8.481 8.248 8.950 1.00 0.00 N ATOM 260 CZ ARG A 16 8.910 8.169 7.693 1.00 0.00 C ATOM 261 NH1 ARG A 16 10.176 7.954 7.434 1.00 0.00 N ATOM 262 NH2 ARG A 16 8.060 8.320 6.709 1.00 0.00 N ATOM 0 H ARG A 16 9.139 4.842 12.382 1.00 0.00 H new ATOM 0 HA ARG A 16 8.105 3.665 10.084 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.061 5.846 9.186 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.856 6.049 10.915 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.337 6.440 11.121 1.00 0.00 H new ATOM 0 HG3 ARG A 16 10.469 6.341 9.377 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.897 8.381 10.999 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.268 8.686 9.952 1.00 0.00 H new ATOM 0 HE ARG A 16 7.496 8.444 9.128 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.842 7.846 8.199 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.496 7.895 6.467 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.075 8.497 6.908 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.382 8.261 5.743 1.00 0.00 H new ATOM 276 N LYS A 17 11.358 4.172 9.965 1.00 0.00 N ATOM 277 CA LYS A 17 12.559 3.818 9.222 1.00 0.00 C ATOM 278 C LYS A 17 12.689 2.293 9.147 1.00 0.00 C ATOM 279 O LYS A 17 13.005 1.733 8.098 1.00 0.00 O ATOM 280 CB LYS A 17 13.788 4.406 9.907 1.00 0.00 C ATOM 281 CG LYS A 17 13.712 5.930 9.869 1.00 0.00 C ATOM 282 CD LYS A 17 14.689 6.514 10.882 1.00 0.00 C ATOM 283 CE LYS A 17 14.382 7.994 11.091 1.00 0.00 C ATOM 284 NZ LYS A 17 15.143 8.502 12.268 1.00 0.00 N ATOM 0 H LYS A 17 11.529 4.635 10.858 1.00 0.00 H new ATOM 0 HA LYS A 17 12.486 4.224 8.213 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.843 4.060 10.939 1.00 0.00 H new ATOM 0 HB3 LYS A 17 14.694 4.064 9.407 1.00 0.00 H new ATOM 0 HG2 LYS A 17 13.950 6.292 8.869 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.698 6.260 10.094 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.612 5.979 11.828 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.713 6.390 10.529 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.651 8.561 10.200 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.313 8.135 11.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.690 9.366 12.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.151 7.778 13.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.120 8.716 11.983 1.00 0.00 H new ATOM 298 N GLY A 18 12.452 1.630 10.272 1.00 0.00 N ATOM 299 CA GLY A 18 12.553 0.175 10.327 1.00 0.00 C ATOM 300 C GLY A 18 11.238 -0.509 9.912 1.00 0.00 C ATOM 301 O GLY A 18 11.057 -1.702 10.148 1.00 0.00 O ATOM 0 H GLY A 18 12.190 2.072 11.153 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.358 -0.158 9.671 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.818 -0.132 11.339 1.00 0.00 H new ATOM 305 N LYS A 19 10.332 0.241 9.292 1.00 0.00 N ATOM 306 CA LYS A 19 9.058 -0.313 8.848 1.00 0.00 C ATOM 307 C LYS A 19 8.254 -0.867 10.030 1.00 0.00 C ATOM 308 O LYS A 19 7.528 -1.853 9.894 1.00 0.00 O ATOM 309 CB LYS A 19 9.303 -1.420 7.832 1.00 0.00 C ATOM 310 CG LYS A 19 10.096 -0.862 6.654 1.00 0.00 C ATOM 311 CD LYS A 19 10.283 -1.953 5.605 1.00 0.00 C ATOM 312 CE LYS A 19 11.055 -1.388 4.418 1.00 0.00 C ATOM 313 NZ LYS A 19 11.196 -2.439 3.369 1.00 0.00 N ATOM 0 H LYS A 19 10.456 1.232 9.086 1.00 0.00 H new ATOM 0 HA LYS A 19 8.481 0.488 8.387 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.850 -2.240 8.297 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.353 -1.827 7.485 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.572 -0.011 6.219 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.066 -0.499 6.994 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.822 -2.797 6.035 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.313 -2.327 5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.534 -0.521 4.011 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.039 -1.047 4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.723 -2.053 2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.711 -3.253 3.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.253 -2.744 3.055 1.00 0.00 H new ATOM 327 N ARG A 20 8.366 -0.217 11.177 1.00 0.00 N ATOM 328 CA ARG A 20 7.634 -0.636 12.354 1.00 0.00 C ATOM 329 C ARG A 20 6.547 0.387 12.641 1.00 0.00 C ATOM 330 O ARG A 20 6.794 1.589 12.666 1.00 0.00 O ATOM 331 CB ARG A 20 8.585 -0.760 13.539 1.00 0.00 C ATOM 332 CG ARG A 20 9.715 -1.716 13.174 1.00 0.00 C ATOM 333 CD ARG A 20 10.645 -1.888 14.369 1.00 0.00 C ATOM 334 NE ARG A 20 9.873 -2.257 15.546 1.00 0.00 N ATOM 335 CZ ARG A 20 9.331 -3.466 15.677 1.00 0.00 C ATOM 336 NH1 ARG A 20 9.508 -4.381 14.757 1.00 0.00 N ATOM 337 NH2 ARG A 20 8.623 -3.739 16.740 1.00 0.00 N ATOM 0 H ARG A 20 8.958 0.602 11.315 1.00 0.00 H new ATOM 0 HA ARG A 20 7.176 -1.610 12.184 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.989 0.218 13.800 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.049 -1.128 14.414 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.306 -2.682 12.877 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.271 -1.329 12.320 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.388 -2.656 14.155 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.188 -0.961 14.555 1.00 0.00 H new ATOM 0 HE ARG A 20 9.744 -1.571 16.290 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.066 -4.171 13.929 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.088 -5.304 14.868 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.490 -3.029 17.460 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.203 -4.662 16.850 1.00 0.00 H new ATOM 351 N ARG A 21 5.340 -0.093 12.840 1.00 0.00 N ATOM 352 CA ARG A 21 4.234 0.794 13.112 1.00 0.00 C ATOM 353 C ARG A 21 3.977 0.821 14.606 1.00 0.00 C ATOM 354 O ARG A 21 3.880 -0.220 15.252 1.00 0.00 O ATOM 355 CB ARG A 21 2.983 0.322 12.391 1.00 0.00 C ATOM 356 CG ARG A 21 3.234 0.281 10.884 1.00 0.00 C ATOM 357 CD ARG A 21 3.666 -1.123 10.467 1.00 0.00 C ATOM 358 NE ARG A 21 2.604 -2.075 10.763 1.00 0.00 N ATOM 359 CZ ARG A 21 2.744 -3.372 10.501 1.00 0.00 C ATOM 360 NH1 ARG A 21 3.859 -3.828 9.982 1.00 0.00 N ATOM 361 NH2 ARG A 21 1.766 -4.198 10.769 1.00 0.00 N ATOM 0 H ARG A 21 5.101 -1.084 12.819 1.00 0.00 H new ATOM 0 HA ARG A 21 4.484 1.794 12.757 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.699 -0.668 12.748 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.151 0.991 12.612 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.329 0.567 10.348 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.005 1.003 10.615 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.896 -1.141 9.402 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.577 -1.405 10.995 1.00 0.00 H new ATOM 0 HE ARG A 21 1.735 -1.741 11.180 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.626 -3.187 9.777 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.960 -4.823 9.784 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.900 -3.847 11.177 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.870 -5.193 10.570 1.00 0.00 H new ATOM 375 N CYS A 22 3.880 2.013 15.153 1.00 0.00 N ATOM 376 CA CYS A 22 3.646 2.143 16.578 1.00 0.00 C ATOM 377 C CYS A 22 2.292 2.777 16.873 1.00 0.00 C ATOM 378 O CYS A 22 1.496 3.054 15.978 1.00 0.00 O ATOM 379 CB CYS A 22 4.734 2.983 17.228 1.00 0.00 C ATOM 380 SG CYS A 22 5.617 3.970 15.998 1.00 0.00 S ATOM 0 H CYS A 22 3.958 2.894 14.645 1.00 0.00 H new ATOM 0 HA CYS A 22 3.659 1.135 16.993 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.292 3.640 17.977 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.437 2.333 17.750 1.00 0.00 H new ATOM 385 N ASP A 23 2.064 3.002 18.155 1.00 0.00 N ATOM 386 CA ASP A 23 0.831 3.606 18.626 1.00 0.00 C ATOM 387 C ASP A 23 0.816 5.092 18.262 1.00 0.00 C ATOM 388 O ASP A 23 -0.236 5.665 17.980 1.00 0.00 O ATOM 389 CB ASP A 23 0.758 3.451 20.140 1.00 0.00 C ATOM 390 CG ASP A 23 1.204 2.041 20.543 1.00 0.00 C ATOM 391 OD1 ASP A 23 0.389 1.138 20.462 1.00 0.00 O ATOM 392 OD2 ASP A 23 2.363 1.888 20.905 1.00 0.00 O ATOM 0 H ASP A 23 2.726 2.772 18.896 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.024 3.116 18.160 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.394 4.194 20.621 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.260 3.632 20.484 1.00 0.00 H new ATOM 397 N ALA A 24 1.996 5.700 18.286 1.00 0.00 N ATOM 398 CA ALA A 24 2.143 7.112 17.971 1.00 0.00 C ATOM 399 C ALA A 24 1.291 7.497 16.759 1.00 0.00 C ATOM 400 O ALA A 24 1.544 7.059 15.638 1.00 0.00 O ATOM 401 CB ALA A 24 3.605 7.408 17.662 1.00 0.00 C ATOM 0 H ALA A 24 2.870 5.231 18.523 1.00 0.00 H new ATOM 0 HA ALA A 24 1.809 7.693 18.831 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.720 8.466 17.425 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.217 7.162 18.529 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.925 6.809 16.810 1.00 0.00 H new ATOM 407 N PRO A 25 0.276 8.341 16.975 1.00 0.00 N ATOM 408 CA PRO A 25 -0.611 8.812 15.923 1.00 0.00 C ATOM 409 C PRO A 25 -0.025 10.030 15.215 1.00 0.00 C ATOM 410 O PRO A 25 1.169 10.302 15.320 1.00 0.00 O ATOM 411 CB PRO A 25 -1.886 9.168 16.675 1.00 0.00 C ATOM 412 CG PRO A 25 -1.439 9.512 18.095 1.00 0.00 C ATOM 413 CD PRO A 25 -0.056 8.885 18.288 1.00 0.00 C ATOM 0 HA PRO A 25 -0.774 8.074 15.138 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.394 10.012 16.208 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.587 8.334 16.675 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.397 10.592 18.236 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.146 9.122 18.828 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.676 9.626 18.609 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.075 8.105 19.049 1.00 0.00 H new ATOM 421 N GLU A 26 -0.865 10.779 14.519 1.00 0.00 N ATOM 422 CA GLU A 26 -0.391 11.971 13.842 1.00 0.00 C ATOM 423 C GLU A 26 -0.186 13.079 14.878 1.00 0.00 C ATOM 424 O GLU A 26 0.326 14.153 14.569 1.00 0.00 O ATOM 425 CB GLU A 26 -1.410 12.414 12.797 1.00 0.00 C ATOM 426 CG GLU A 26 -0.724 13.305 11.766 1.00 0.00 C ATOM 427 CD GLU A 26 -1.622 13.468 10.538 1.00 0.00 C ATOM 428 OE1 GLU A 26 -2.019 12.458 9.982 1.00 0.00 O ATOM 429 OE2 GLU A 26 -1.886 14.598 10.167 1.00 0.00 O ATOM 0 H GLU A 26 -1.861 10.586 14.410 1.00 0.00 H new ATOM 0 HA GLU A 26 0.553 11.760 13.339 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.848 11.544 12.308 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.226 12.955 13.276 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.509 14.281 12.202 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.231 12.869 11.473 1.00 0.00 H new ATOM 436 N ASN A 27 -0.594 12.802 16.111 1.00 0.00 N ATOM 437 CA ASN A 27 -0.463 13.761 17.185 1.00 0.00 C ATOM 438 C ASN A 27 0.265 13.123 18.369 1.00 0.00 C ATOM 439 O ASN A 27 -0.276 13.034 19.463 1.00 0.00 O ATOM 440 CB ASN A 27 -1.856 14.207 17.609 1.00 0.00 C ATOM 441 CG ASN A 27 -2.235 15.496 16.897 1.00 0.00 C ATOM 442 OD1 ASN A 27 -1.367 16.454 16.885 1.00 0.00 O flip ATOM 443 ND2 ASN A 27 -3.332 15.632 16.356 1.00 0.00 N flip ATOM 0 H ASN A 27 -1.019 11.916 16.386 1.00 0.00 H new ATOM 0 HA ASN A 27 0.115 14.621 16.847 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.582 13.428 17.376 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.885 14.357 18.688 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.007 14.868 16.373 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.566 16.509 15.890 1.00 0.00 H new ATOM 450 N ARG A 28 1.495 12.681 18.141 1.00 0.00 N ATOM 451 CA ARG A 28 2.279 12.061 19.190 1.00 0.00 C ATOM 452 C ARG A 28 2.637 13.104 20.251 1.00 0.00 C ATOM 453 O ARG A 28 2.723 12.793 21.434 1.00 0.00 O ATOM 454 CB ARG A 28 3.523 11.441 18.566 1.00 0.00 C ATOM 455 CG ARG A 28 4.789 11.969 19.218 1.00 0.00 C ATOM 456 CD ARG A 28 5.984 11.565 18.359 1.00 0.00 C ATOM 457 NE ARG A 28 7.226 11.993 18.989 1.00 0.00 N ATOM 458 CZ ARG A 28 7.546 13.281 19.096 1.00 0.00 C ATOM 459 NH1 ARG A 28 6.788 14.200 18.552 1.00 0.00 N ATOM 460 NH2 ARG A 28 8.643 13.629 19.717 1.00 0.00 N ATOM 0 H ARG A 28 1.967 12.742 17.239 1.00 0.00 H new ATOM 0 HA ARG A 28 1.708 11.274 19.683 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.483 10.357 18.670 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.544 11.658 17.498 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.741 13.054 19.313 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.893 11.565 20.225 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.992 10.484 18.220 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.897 12.013 17.369 1.00 0.00 H new ATOM 0 HE ARG A 28 7.866 11.289 19.357 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.946 13.931 18.042 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.039 15.185 18.638 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.251 12.915 20.118 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.891 14.615 19.801 1.00 0.00 H new ATOM 474 N ASN A 29 2.796 14.351 19.835 1.00 0.00 N ATOM 475 CA ASN A 29 3.089 15.410 20.790 1.00 0.00 C ATOM 476 C ASN A 29 1.838 15.626 21.628 1.00 0.00 C ATOM 477 O ASN A 29 1.876 15.660 22.856 1.00 0.00 O ATOM 478 CB ASN A 29 3.443 16.705 20.064 1.00 0.00 C ATOM 479 CG ASN A 29 4.797 16.571 19.370 1.00 0.00 C ATOM 480 OD1 ASN A 29 5.817 16.307 20.005 1.00 0.00 O ATOM 481 ND2 ASN A 29 4.846 16.750 18.078 1.00 0.00 N ATOM 0 H ASN A 29 2.729 14.652 18.863 1.00 0.00 H new ATOM 0 HA ASN A 29 3.938 15.128 21.413 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.672 16.941 19.330 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.471 17.532 20.774 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.736 16.671 17.586 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.994 16.969 17.561 1.00 0.00 H new ATOM 488 N GLU A 30 0.721 15.735 20.930 1.00 0.00 N ATOM 489 CA GLU A 30 -0.568 15.910 21.566 1.00 0.00 C ATOM 490 C GLU A 30 -0.916 14.652 22.369 1.00 0.00 C ATOM 491 O GLU A 30 -1.735 14.683 23.283 1.00 0.00 O ATOM 492 CB GLU A 30 -1.615 16.142 20.484 1.00 0.00 C ATOM 493 CG GLU A 30 -2.542 17.268 20.903 1.00 0.00 C ATOM 494 CD GLU A 30 -3.625 16.731 21.839 1.00 0.00 C ATOM 495 OE1 GLU A 30 -4.351 15.846 21.420 1.00 0.00 O ATOM 496 OE2 GLU A 30 -3.709 17.211 22.956 1.00 0.00 O ATOM 0 H GLU A 30 0.684 15.705 19.911 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.542 16.764 22.243 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.128 16.390 19.541 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.188 15.230 20.317 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.973 18.052 21.403 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.001 17.719 20.023 1.00 0.00 H new ATOM 503 N ALA A 31 -0.272 13.545 22.020 1.00 0.00 N ATOM 504 CA ALA A 31 -0.498 12.288 22.703 1.00 0.00 C ATOM 505 C ALA A 31 0.139 12.367 24.087 1.00 0.00 C ATOM 506 O ALA A 31 -0.461 11.980 25.084 1.00 0.00 O ATOM 507 CB ALA A 31 0.120 11.151 21.887 1.00 0.00 C ATOM 0 H ALA A 31 0.412 13.498 21.265 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.565 12.095 22.810 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.048 10.203 22.398 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.342 11.118 20.900 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.191 11.320 21.780 1.00 0.00 H new ATOM 513 N ASN A 32 1.351 12.900 24.137 1.00 0.00 N ATOM 514 CA ASN A 32 2.053 13.051 25.401 1.00 0.00 C ATOM 515 C ASN A 32 1.229 13.921 26.344 1.00 0.00 C ATOM 516 O ASN A 32 1.146 13.660 27.543 1.00 0.00 O ATOM 517 CB ASN A 32 3.403 13.716 25.163 1.00 0.00 C ATOM 518 CG ASN A 32 4.419 12.690 24.664 1.00 0.00 C ATOM 519 OD1 ASN A 32 5.258 12.204 25.421 1.00 0.00 O ATOM 520 ND2 ASN A 32 4.372 12.331 23.410 1.00 0.00 N ATOM 0 H ASN A 32 1.866 13.233 23.322 1.00 0.00 H new ATOM 0 HA ASN A 32 2.203 12.067 25.845 1.00 0.00 H new ATOM 0 HB2 ASN A 32 3.297 14.518 24.432 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.760 14.171 26.087 1.00 0.00 H new ATOM 0 HD21 ASN A 32 5.034 11.643 23.051 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.673 12.739 22.789 1.00 0.00 H new ATOM 527 N GLU A 33 0.621 14.955 25.790 1.00 0.00 N ATOM 528 CA GLU A 33 -0.197 15.860 26.581 1.00 0.00 C ATOM 529 C GLU A 33 -1.389 15.105 27.175 1.00 0.00 C ATOM 530 O GLU A 33 -1.748 15.293 28.336 1.00 0.00 O ATOM 531 CB GLU A 33 -0.694 16.996 25.693 1.00 0.00 C ATOM 532 CG GLU A 33 0.500 17.703 25.058 1.00 0.00 C ATOM 533 CD GLU A 33 0.029 18.578 23.897 1.00 0.00 C ATOM 534 OE1 GLU A 33 -1.170 18.682 23.708 1.00 0.00 O ATOM 535 OE2 GLU A 33 0.877 19.128 23.214 1.00 0.00 O ATOM 0 H GLU A 33 0.677 15.189 24.799 1.00 0.00 H new ATOM 0 HA GLU A 33 0.401 16.269 27.396 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.353 16.605 24.918 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.279 17.703 26.281 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.010 18.315 25.802 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.222 16.968 24.701 1.00 0.00 H new ATOM 542 N ASN A 34 -2.001 14.258 26.362 1.00 0.00 N ATOM 543 CA ASN A 34 -3.154 13.482 26.794 1.00 0.00 C ATOM 544 C ASN A 34 -2.764 12.427 27.833 1.00 0.00 C ATOM 545 O ASN A 34 -3.513 12.161 28.772 1.00 0.00 O ATOM 546 CB ASN A 34 -3.770 12.801 25.581 1.00 0.00 C ATOM 547 CG ASN A 34 -4.851 13.697 24.984 1.00 0.00 C ATOM 548 OD1 ASN A 34 -5.993 13.711 25.441 1.00 0.00 O ATOM 549 ND2 ASN A 34 -4.527 14.466 23.987 1.00 0.00 N ATOM 0 H ASN A 34 -1.718 14.090 25.397 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.872 14.157 27.259 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.001 12.597 24.836 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.198 11.841 25.869 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -5.223 15.089 23.576 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.577 14.447 23.616 1.00 0.00 H new ATOM 556 N GLY A 35 -1.604 11.819 27.658 1.00 0.00 N ATOM 557 CA GLY A 35 -1.154 10.788 28.588 1.00 0.00 C ATOM 558 C GLY A 35 -0.113 9.877 27.926 1.00 0.00 C ATOM 559 O GLY A 35 0.724 9.280 28.601 1.00 0.00 O ATOM 0 H GLY A 35 -0.960 12.015 26.891 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.725 11.254 29.475 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.006 10.194 28.920 1.00 0.00 H new ATOM 563 N TRP A 36 -0.174 9.790 26.603 1.00 0.00 N ATOM 564 CA TRP A 36 0.761 8.978 25.839 1.00 0.00 C ATOM 565 C TRP A 36 2.193 9.440 26.146 1.00 0.00 C ATOM 566 O TRP A 36 2.392 10.394 26.895 1.00 0.00 O ATOM 567 CB TRP A 36 0.432 9.173 24.364 1.00 0.00 C ATOM 568 CG TRP A 36 1.063 8.194 23.428 1.00 0.00 C ATOM 569 CD1 TRP A 36 0.640 6.932 23.207 1.00 0.00 C ATOM 570 CD2 TRP A 36 2.203 8.397 22.557 1.00 0.00 C ATOM 571 NE1 TRP A 36 1.458 6.353 22.254 1.00 0.00 N ATOM 572 CE2 TRP A 36 2.440 7.215 21.823 1.00 0.00 C ATOM 573 CE3 TRP A 36 3.045 9.490 22.348 1.00 0.00 C ATOM 574 CZ2 TRP A 36 3.484 7.127 20.900 1.00 0.00 C ATOM 575 CZ3 TRP A 36 4.094 9.408 21.426 1.00 0.00 C ATOM 576 CH2 TRP A 36 4.319 8.230 20.699 1.00 0.00 C ATOM 0 H TRP A 36 -0.867 10.276 26.035 1.00 0.00 H new ATOM 0 HA TRP A 36 0.682 7.922 26.099 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -0.650 9.121 24.241 1.00 0.00 H new ATOM 0 HB3 TRP A 36 0.738 10.177 24.071 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.198 6.454 23.693 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.346 5.399 21.911 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.886 10.404 22.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 3.645 6.214 20.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 4.738 10.261 21.272 1.00 0.00 H new ATOM 0 HH2 TRP A 36 5.131 8.175 19.989 1.00 0.00 H new ATOM 587 N VAL A 37 3.185 8.771 25.580 1.00 0.00 N ATOM 588 CA VAL A 37 4.564 9.138 25.826 1.00 0.00 C ATOM 589 C VAL A 37 5.491 8.145 25.132 1.00 0.00 C ATOM 590 O VAL A 37 5.890 7.134 25.706 1.00 0.00 O ATOM 591 CB VAL A 37 4.835 9.156 27.326 1.00 0.00 C ATOM 592 CG1 VAL A 37 4.349 7.855 27.965 1.00 0.00 C ATOM 593 CG2 VAL A 37 6.330 9.312 27.557 1.00 0.00 C ATOM 0 H VAL A 37 3.059 7.977 24.952 1.00 0.00 H new ATOM 0 HA VAL A 37 4.750 10.134 25.425 1.00 0.00 H new ATOM 0 HB VAL A 37 4.300 9.990 27.780 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.548 7.879 29.036 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.278 7.745 27.797 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.875 7.011 27.518 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.533 9.326 28.628 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.858 8.476 27.098 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.672 10.246 27.111 1.00 0.00 H new ATOM 603 N SER A 38 5.817 8.443 23.887 1.00 0.00 N ATOM 604 CA SER A 38 6.678 7.587 23.102 1.00 0.00 C ATOM 605 C SER A 38 5.972 6.266 22.804 1.00 0.00 C ATOM 606 O SER A 38 5.224 5.729 23.620 1.00 0.00 O ATOM 607 CB SER A 38 7.983 7.328 23.835 1.00 0.00 C ATOM 608 OG SER A 38 8.430 8.528 24.449 1.00 0.00 O ATOM 0 H SER A 38 5.494 9.278 23.398 1.00 0.00 H new ATOM 0 HA SER A 38 6.903 8.089 22.161 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.841 6.553 24.588 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.737 6.961 23.138 1.00 0.00 H new ATOM 0 HG SER A 38 9.271 8.359 24.923 1.00 0.00 H new ATOM 614 N CYS A 39 6.208 5.769 21.614 1.00 0.00 N ATOM 615 CA CYS A 39 5.601 4.536 21.173 1.00 0.00 C ATOM 616 C CYS A 39 6.196 3.348 21.924 1.00 0.00 C ATOM 617 O CYS A 39 7.261 3.448 22.536 1.00 0.00 O ATOM 618 CB CYS A 39 5.821 4.382 19.676 1.00 0.00 C ATOM 619 SG CYS A 39 7.564 4.032 19.325 1.00 0.00 S ATOM 0 H CYS A 39 6.823 6.205 20.927 1.00 0.00 H new ATOM 0 HA CYS A 39 4.532 4.564 21.382 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.197 3.575 19.292 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.516 5.293 19.162 1.00 0.00 H new ATOM 624 N SER A 40 5.495 2.225 21.878 1.00 0.00 N ATOM 625 CA SER A 40 5.949 1.026 22.560 1.00 0.00 C ATOM 626 C SER A 40 7.357 0.635 22.105 1.00 0.00 C ATOM 627 O SER A 40 8.146 0.122 22.894 1.00 0.00 O ATOM 628 CB SER A 40 4.976 -0.110 22.276 1.00 0.00 C ATOM 629 OG SER A 40 4.575 -0.053 20.915 1.00 0.00 O ATOM 0 H SER A 40 4.613 2.120 21.377 1.00 0.00 H new ATOM 0 HA SER A 40 5.985 1.224 23.631 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.447 -1.070 22.489 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.106 -0.031 22.927 1.00 0.00 H new ATOM 0 HG SER A 40 3.745 0.463 20.840 1.00 0.00 H new ATOM 635 N ASN A 41 7.676 0.880 20.843 1.00 0.00 N ATOM 636 CA ASN A 41 8.996 0.546 20.335 1.00 0.00 C ATOM 637 C ASN A 41 10.065 1.306 21.120 1.00 0.00 C ATOM 638 O ASN A 41 10.938 0.707 21.741 1.00 0.00 O ATOM 639 CB ASN A 41 9.089 0.919 18.861 1.00 0.00 C ATOM 640 CG ASN A 41 8.294 -0.068 18.001 1.00 0.00 C ATOM 641 OD1 ASN A 41 8.497 -1.279 18.065 1.00 0.00 O ATOM 642 ND2 ASN A 41 7.391 0.416 17.188 1.00 0.00 N ATOM 0 H ASN A 41 7.048 1.303 20.160 1.00 0.00 H new ATOM 0 HA ASN A 41 9.159 -0.526 20.450 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.707 1.929 18.712 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.133 0.924 18.547 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.846 -0.213 16.598 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.232 1.422 17.144 1.00 0.00 H new ATOM 649 N CYS A 42 9.994 2.628 21.082 1.00 0.00 N ATOM 650 CA CYS A 42 10.964 3.457 21.789 1.00 0.00 C ATOM 651 C CYS A 42 11.073 3.049 23.258 1.00 0.00 C ATOM 652 O CYS A 42 12.160 3.000 23.807 1.00 0.00 O ATOM 653 CB CYS A 42 10.555 4.918 21.724 1.00 0.00 C ATOM 654 SG CYS A 42 10.957 5.594 20.099 1.00 0.00 S ATOM 0 H CYS A 42 9.280 3.149 20.573 1.00 0.00 H new ATOM 0 HA CYS A 42 11.930 3.315 21.304 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.486 5.015 21.914 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.069 5.484 22.501 1.00 0.00 H new ATOM 659 N LYS A 43 9.950 2.785 23.900 1.00 0.00 N ATOM 660 CA LYS A 43 9.979 2.411 25.307 1.00 0.00 C ATOM 661 C LYS A 43 10.544 0.996 25.493 1.00 0.00 C ATOM 662 O LYS A 43 11.161 0.689 26.511 1.00 0.00 O ATOM 663 CB LYS A 43 8.576 2.487 25.877 1.00 0.00 C ATOM 664 CG LYS A 43 8.183 3.952 25.985 1.00 0.00 C ATOM 665 CD LYS A 43 6.765 4.068 26.511 1.00 0.00 C ATOM 666 CE LYS A 43 6.679 3.452 27.904 1.00 0.00 C ATOM 667 NZ LYS A 43 5.338 3.738 28.490 1.00 0.00 N ATOM 0 H LYS A 43 9.021 2.821 23.481 1.00 0.00 H new ATOM 0 HA LYS A 43 10.631 3.106 25.837 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.876 1.952 25.235 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.538 2.010 26.857 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.871 4.474 26.650 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.258 4.431 25.009 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.465 5.115 26.547 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.074 3.562 25.836 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.842 2.376 27.848 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.462 3.860 28.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.278 3.319 29.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.200 4.767 28.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.599 3.328 27.883 1.00 0.00 H new ATOM 681 N ARG A 44 10.312 0.139 24.514 1.00 0.00 N ATOM 682 CA ARG A 44 10.778 -1.240 24.578 1.00 0.00 C ATOM 683 C ARG A 44 12.284 -1.339 24.312 1.00 0.00 C ATOM 684 O ARG A 44 13.022 -1.974 25.065 1.00 0.00 O ATOM 685 CB ARG A 44 10.022 -2.062 23.533 1.00 0.00 C ATOM 686 CG ARG A 44 10.818 -3.305 23.170 1.00 0.00 C ATOM 687 CD ARG A 44 10.019 -4.155 22.193 1.00 0.00 C ATOM 688 NE ARG A 44 8.929 -4.823 22.889 1.00 0.00 N ATOM 689 CZ ARG A 44 8.072 -5.606 22.239 1.00 0.00 C ATOM 690 NH1 ARG A 44 8.195 -5.795 20.948 1.00 0.00 N ATOM 691 NH2 ARG A 44 7.102 -6.191 22.894 1.00 0.00 N ATOM 0 H ARG A 44 9.802 0.372 23.662 1.00 0.00 H new ATOM 0 HA ARG A 44 10.590 -1.623 25.581 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.044 -2.347 23.921 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.847 -1.459 22.642 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.772 -3.021 22.725 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.043 -3.880 24.068 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.622 -3.529 21.394 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.669 -4.894 21.725 1.00 0.00 H new ATOM 0 HE ARG A 44 8.820 -4.688 23.894 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.951 -5.341 20.436 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.535 -6.397 20.455 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.005 -6.046 23.899 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.443 -6.792 22.400 1.00 0.00 H new ATOM 705 N TRP A 45 12.722 -0.733 23.227 1.00 0.00 N ATOM 706 CA TRP A 45 14.121 -0.775 22.842 1.00 0.00 C ATOM 707 C TRP A 45 14.877 0.432 23.390 1.00 0.00 C ATOM 708 O TRP A 45 16.100 0.507 23.274 1.00 0.00 O ATOM 709 CB TRP A 45 14.204 -0.759 21.323 1.00 0.00 C ATOM 710 CG TRP A 45 13.391 -1.829 20.669 1.00 0.00 C ATOM 711 CD1 TRP A 45 12.053 -1.952 20.788 1.00 0.00 C ATOM 712 CD2 TRP A 45 13.824 -2.910 19.793 1.00 0.00 C ATOM 713 NE1 TRP A 45 11.635 -3.041 20.062 1.00 0.00 N ATOM 714 CE2 TRP A 45 12.684 -3.665 19.425 1.00 0.00 C ATOM 715 CE3 TRP A 45 15.073 -3.314 19.289 1.00 0.00 C ATOM 716 CZ2 TRP A 45 12.778 -4.776 18.590 1.00 0.00 C ATOM 717 CZ3 TRP A 45 15.172 -4.432 18.444 1.00 0.00 C ATOM 718 CH2 TRP A 45 14.026 -5.162 18.097 1.00 0.00 C ATOM 0 H TRP A 45 12.126 -0.202 22.592 1.00 0.00 H new ATOM 0 HA TRP A 45 14.572 -1.680 23.250 1.00 0.00 H new ATOM 0 HB2 TRP A 45 13.870 0.213 20.959 1.00 0.00 H new ATOM 0 HB3 TRP A 45 15.246 -0.871 21.023 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.413 -1.299 21.362 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.665 -3.350 20.002 1.00 0.00 H new ATOM 0 HE3 TRP A 45 15.962 -2.761 19.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 11.892 -5.335 18.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 16.136 -4.731 18.060 1.00 0.00 H new ATOM 0 HH2 TRP A 45 14.109 -6.022 17.449 1.00 0.00 H new ATOM 729 N ASN A 46 14.148 1.386 23.950 1.00 0.00 N ATOM 730 CA ASN A 46 14.771 2.595 24.469 1.00 0.00 C ATOM 731 C ASN A 46 15.447 3.310 23.302 1.00 0.00 C ATOM 732 O ASN A 46 16.670 3.383 23.215 1.00 0.00 O ATOM 733 CB ASN A 46 15.784 2.240 25.554 1.00 0.00 C ATOM 734 CG ASN A 46 15.054 1.925 26.857 1.00 0.00 C ATOM 735 OD1 ASN A 46 15.167 2.650 27.843 1.00 0.00 O ATOM 736 ND2 ASN A 46 14.300 0.866 26.897 1.00 0.00 N ATOM 0 H ASN A 46 13.134 1.348 24.056 1.00 0.00 H new ATOM 0 HA ASN A 46 14.025 3.249 24.920 1.00 0.00 H new ATOM 0 HB2 ASN A 46 16.379 1.381 25.243 1.00 0.00 H new ATOM 0 HB3 ASN A 46 16.475 3.069 25.705 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.796 0.631 27.752 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.213 0.271 26.073 1.00 0.00 H new ATOM 743 N LYS A 47 14.619 3.793 22.382 1.00 0.00 N ATOM 744 CA LYS A 47 15.106 4.453 21.186 1.00 0.00 C ATOM 745 C LYS A 47 14.954 5.983 21.299 1.00 0.00 C ATOM 746 O LYS A 47 15.535 6.604 22.188 1.00 0.00 O ATOM 747 CB LYS A 47 14.318 3.907 19.994 1.00 0.00 C ATOM 748 CG LYS A 47 14.240 2.383 20.101 1.00 0.00 C ATOM 749 CD LYS A 47 13.268 1.827 19.061 1.00 0.00 C ATOM 750 CE LYS A 47 13.836 2.040 17.663 1.00 0.00 C ATOM 751 NZ LYS A 47 12.882 1.505 16.647 1.00 0.00 N ATOM 0 H LYS A 47 13.603 3.737 22.447 1.00 0.00 H new ATOM 0 HA LYS A 47 16.169 4.251 21.053 1.00 0.00 H new ATOM 0 HB2 LYS A 47 13.315 4.335 19.978 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.802 4.194 19.060 1.00 0.00 H new ATOM 0 HG2 LYS A 47 15.229 1.950 19.952 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.915 2.098 21.102 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.099 0.765 19.238 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.301 2.322 19.151 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.011 3.102 17.489 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.800 1.539 17.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.321 1.543 15.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 12.644 0.519 16.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.015 2.080 16.648 1.00 0.00 H new ATOM 765 N ASP A 48 14.188 6.587 20.392 1.00 0.00 N ATOM 766 CA ASP A 48 13.997 8.025 20.399 1.00 0.00 C ATOM 767 C ASP A 48 12.703 8.389 19.675 1.00 0.00 C ATOM 768 O ASP A 48 12.668 8.477 18.448 1.00 0.00 O ATOM 769 CB ASP A 48 15.160 8.683 19.686 1.00 0.00 C ATOM 770 CG ASP A 48 14.970 10.200 19.681 1.00 0.00 C ATOM 771 OD1 ASP A 48 14.788 10.757 20.749 1.00 0.00 O ATOM 772 OD2 ASP A 48 15.006 10.778 18.607 1.00 0.00 O ATOM 0 H ASP A 48 13.693 6.098 19.646 1.00 0.00 H new ATOM 0 HA ASP A 48 13.940 8.371 21.431 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.096 8.426 20.182 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.229 8.312 18.663 1.00 0.00 H new ATOM 777 N CYS A 49 11.645 8.589 20.434 1.00 0.00 N ATOM 778 CA CYS A 49 10.361 8.930 19.844 1.00 0.00 C ATOM 779 C CYS A 49 10.346 10.376 19.356 1.00 0.00 C ATOM 780 O CYS A 49 10.254 11.312 20.150 1.00 0.00 O ATOM 781 CB CYS A 49 9.250 8.740 20.860 1.00 0.00 C ATOM 782 SG CYS A 49 7.859 7.959 20.025 1.00 0.00 S ATOM 0 H CYS A 49 11.645 8.523 21.452 1.00 0.00 H new ATOM 0 HA CYS A 49 10.202 8.268 18.993 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.593 8.121 21.689 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.951 9.700 21.282 1.00 0.00 H new ATOM 787 N THR A 50 10.408 10.554 18.047 1.00 0.00 N ATOM 788 CA THR A 50 10.373 11.891 17.482 1.00 0.00 C ATOM 789 C THR A 50 9.673 11.884 16.130 1.00 0.00 C ATOM 790 O THR A 50 9.681 10.888 15.409 1.00 0.00 O ATOM 791 CB THR A 50 11.786 12.436 17.320 1.00 0.00 C ATOM 792 OG1 THR A 50 11.736 13.665 16.605 1.00 0.00 O ATOM 793 CG2 THR A 50 12.639 11.434 16.555 1.00 0.00 C ATOM 0 H THR A 50 10.482 9.800 17.364 1.00 0.00 H new ATOM 0 HA THR A 50 9.817 12.532 18.166 1.00 0.00 H new ATOM 0 HB THR A 50 12.226 12.603 18.303 1.00 0.00 H new ATOM 0 HG1 THR A 50 12.614 14.098 16.638 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.649 11.828 16.441 1.00 0.00 H new ATOM 0 HG22 THR A 50 12.676 10.493 17.104 1.00 0.00 H new ATOM 0 HG23 THR A 50 12.204 11.262 15.571 1.00 0.00 H new ATOM 801 N PHE A 51 9.093 13.016 15.788 1.00 0.00 N ATOM 802 CA PHE A 51 8.418 13.172 14.526 1.00 0.00 C ATOM 803 C PHE A 51 9.267 14.054 13.627 1.00 0.00 C ATOM 804 O PHE A 51 8.780 14.964 12.966 1.00 0.00 O ATOM 805 CB PHE A 51 7.046 13.782 14.754 1.00 0.00 C ATOM 806 CG PHE A 51 6.051 12.673 15.012 1.00 0.00 C ATOM 807 CD1 PHE A 51 6.478 11.338 15.034 1.00 0.00 C ATOM 808 CD2 PHE A 51 4.700 12.975 15.220 1.00 0.00 C ATOM 809 CE1 PHE A 51 5.562 10.315 15.260 1.00 0.00 C ATOM 810 CE2 PHE A 51 3.782 11.944 15.445 1.00 0.00 C ATOM 811 CZ PHE A 51 4.216 10.613 15.465 1.00 0.00 C ATOM 0 H PHE A 51 9.079 13.848 16.378 1.00 0.00 H new ATOM 0 HA PHE A 51 8.280 12.204 14.044 1.00 0.00 H new ATOM 0 HB2 PHE A 51 7.075 14.467 15.601 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.743 14.364 13.884 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.520 11.103 14.875 1.00 0.00 H new ATOM 0 HD2 PHE A 51 4.367 14.002 15.207 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.895 9.288 15.277 1.00 0.00 H new ATOM 0 HE2 PHE A 51 2.739 12.175 15.603 1.00 0.00 H new ATOM 0 HZ PHE A 51 3.507 9.817 15.639 1.00 0.00 H new ATOM 821 N ASN A 52 10.548 13.750 13.609 1.00 0.00 N ATOM 822 CA ASN A 52 11.484 14.481 12.789 1.00 0.00 C ATOM 823 C ASN A 52 11.143 14.262 11.324 1.00 0.00 C ATOM 824 O ASN A 52 11.292 15.159 10.499 1.00 0.00 O ATOM 825 CB ASN A 52 12.879 13.971 13.057 1.00 0.00 C ATOM 826 CG ASN A 52 13.534 14.783 14.173 1.00 0.00 C ATOM 827 OD1 ASN A 52 12.903 15.626 14.809 1.00 0.00 O ATOM 828 ND2 ASN A 52 14.788 14.548 14.441 1.00 0.00 N ATOM 0 H ASN A 52 10.964 12.997 14.157 1.00 0.00 H new ATOM 0 HA ASN A 52 11.429 15.544 13.024 1.00 0.00 H new ATOM 0 HB2 ASN A 52 12.841 12.918 13.338 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.479 14.038 12.149 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.256 15.066 15.185 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.301 13.847 13.907 1.00 0.00 H new ATOM 835 N TRP A 53 10.663 13.067 11.009 1.00 0.00 N ATOM 836 CA TRP A 53 10.286 12.769 9.654 1.00 0.00 C ATOM 837 C TRP A 53 9.252 13.794 9.242 1.00 0.00 C ATOM 838 O TRP A 53 9.290 14.332 8.144 1.00 0.00 O ATOM 839 CB TRP A 53 9.726 11.351 9.552 1.00 0.00 C ATOM 840 CG TRP A 53 8.457 11.078 10.319 1.00 0.00 C ATOM 841 CD1 TRP A 53 8.334 10.949 11.658 1.00 0.00 C ATOM 842 CD2 TRP A 53 7.135 10.851 9.790 1.00 0.00 C ATOM 843 NE1 TRP A 53 7.022 10.651 11.965 1.00 0.00 N ATOM 844 CE2 TRP A 53 6.239 10.579 10.843 1.00 0.00 C ATOM 845 CE3 TRP A 53 6.657 10.864 8.494 1.00 0.00 C ATOM 846 CZ2 TRP A 53 4.894 10.317 10.594 1.00 0.00 C ATOM 847 CZ3 TRP A 53 5.314 10.610 8.237 1.00 0.00 C ATOM 848 CH2 TRP A 53 4.432 10.335 9.280 1.00 0.00 C ATOM 0 H TRP A 53 10.530 12.303 11.672 1.00 0.00 H new ATOM 0 HA TRP A 53 11.150 12.817 8.992 1.00 0.00 H new ATOM 0 HB2 TRP A 53 9.545 11.129 8.500 1.00 0.00 H new ATOM 0 HB3 TRP A 53 10.491 10.655 9.897 1.00 0.00 H new ATOM 0 HD1 TRP A 53 9.135 11.061 12.374 1.00 0.00 H new ATOM 0 HE1 TRP A 53 6.677 10.502 12.913 1.00 0.00 H new ATOM 0 HE3 TRP A 53 7.330 11.073 7.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 4.218 10.103 11.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 4.951 10.626 7.220 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.391 10.136 9.070 1.00 0.00 H new ATOM 859 N LEU A 54 8.355 14.069 10.169 1.00 0.00 N ATOM 860 CA LEU A 54 7.308 15.052 9.963 1.00 0.00 C ATOM 861 C LEU A 54 7.892 16.455 9.823 1.00 0.00 C ATOM 862 O LEU A 54 7.366 17.299 9.098 1.00 0.00 O ATOM 863 CB LEU A 54 6.397 14.995 11.168 1.00 0.00 C ATOM 864 CG LEU A 54 5.863 13.588 11.248 1.00 0.00 C ATOM 865 CD1 LEU A 54 4.880 13.458 12.377 1.00 0.00 C ATOM 866 CD2 LEU A 54 5.159 13.262 9.949 1.00 0.00 C ATOM 0 H LEU A 54 8.331 13.619 11.084 1.00 0.00 H new ATOM 0 HA LEU A 54 6.764 14.831 9.045 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.942 15.253 12.076 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.582 15.712 11.070 1.00 0.00 H new ATOM 0 HG LEU A 54 6.693 12.903 11.422 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.506 12.435 12.418 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.373 13.702 13.318 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.047 14.142 12.215 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.767 12.246 9.993 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.337 13.961 9.795 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.865 13.344 9.122 1.00 0.00 H new ATOM 878 N SER A 55 8.970 16.695 10.535 1.00 0.00 N ATOM 879 CA SER A 55 9.620 17.993 10.512 1.00 0.00 C ATOM 880 C SER A 55 10.349 18.228 9.180 1.00 0.00 C ATOM 881 O SER A 55 10.356 19.341 8.661 1.00 0.00 O ATOM 882 CB SER A 55 10.617 18.066 11.659 1.00 0.00 C ATOM 883 OG SER A 55 9.960 17.745 12.878 1.00 0.00 O ATOM 0 H SER A 55 9.419 16.008 11.140 1.00 0.00 H new ATOM 0 HA SER A 55 8.859 18.766 10.620 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.441 17.374 11.484 1.00 0.00 H new ATOM 0 HB3 SER A 55 11.048 19.066 11.718 1.00 0.00 H new ATOM 0 HG SER A 55 9.746 16.789 12.892 1.00 0.00 H new ATOM 889 N SER A 56 10.980 17.186 8.655 1.00 0.00 N ATOM 890 CA SER A 56 11.735 17.296 7.407 1.00 0.00 C ATOM 891 C SER A 56 10.833 17.274 6.160 1.00 0.00 C ATOM 892 O SER A 56 11.326 17.220 5.035 1.00 0.00 O ATOM 893 CB SER A 56 12.725 16.139 7.328 1.00 0.00 C ATOM 894 OG SER A 56 12.059 14.922 7.639 1.00 0.00 O ATOM 0 H SER A 56 10.986 16.255 9.071 1.00 0.00 H new ATOM 0 HA SER A 56 12.248 18.257 7.417 1.00 0.00 H new ATOM 0 HB2 SER A 56 13.157 16.084 6.329 1.00 0.00 H new ATOM 0 HB3 SER A 56 13.548 16.303 8.023 1.00 0.00 H new ATOM 0 HG SER A 56 11.090 15.058 7.592 1.00 0.00 H new ATOM 900 N GLN A 57 9.526 17.300 6.352 1.00 0.00 N ATOM 901 CA GLN A 57 8.602 17.266 5.219 1.00 0.00 C ATOM 902 C GLN A 57 8.401 18.659 4.616 1.00 0.00 C ATOM 903 O GLN A 57 9.062 19.026 3.647 1.00 0.00 O ATOM 904 CB GLN A 57 7.273 16.673 5.663 1.00 0.00 C ATOM 905 CG GLN A 57 7.566 15.518 6.597 1.00 0.00 C ATOM 906 CD GLN A 57 6.312 14.717 6.885 1.00 0.00 C ATOM 907 OE1 GLN A 57 5.201 15.244 6.927 1.00 0.00 O ATOM 908 NE2 GLN A 57 6.463 13.449 7.108 1.00 0.00 N ATOM 0 H GLN A 57 9.079 17.344 7.268 1.00 0.00 H new ATOM 0 HA GLN A 57 9.034 16.637 4.440 1.00 0.00 H new ATOM 0 HB2 GLN A 57 6.668 17.427 6.167 1.00 0.00 H new ATOM 0 HB3 GLN A 57 6.701 16.330 4.801 1.00 0.00 H new ATOM 0 HG2 GLN A 57 8.321 14.870 6.153 1.00 0.00 H new ATOM 0 HG3 GLN A 57 7.981 15.898 7.531 1.00 0.00 H new ATOM 0 HE21 GLN A 57 7.393 13.031 7.068 1.00 0.00 H new ATOM 0 HE22 GLN A 57 5.652 12.869 7.323 1.00 0.00 H new ATOM 917 N ARG A 58 7.481 19.427 5.188 1.00 0.00 N ATOM 918 CA ARG A 58 7.207 20.765 4.689 1.00 0.00 C ATOM 919 C ARG A 58 8.479 21.602 4.760 1.00 0.00 C ATOM 920 O ARG A 58 8.863 22.265 3.799 1.00 0.00 O ATOM 921 CB ARG A 58 6.113 21.412 5.533 1.00 0.00 C ATOM 922 CG ARG A 58 5.615 22.677 4.842 1.00 0.00 C ATOM 923 CD ARG A 58 4.472 23.278 5.654 1.00 0.00 C ATOM 924 NE ARG A 58 3.842 24.358 4.906 1.00 0.00 N ATOM 925 CZ ARG A 58 4.434 25.541 4.753 1.00 0.00 C ATOM 926 NH1 ARG A 58 5.602 25.778 5.297 1.00 0.00 N ATOM 927 NH2 ARG A 58 3.839 26.479 4.062 1.00 0.00 N ATOM 0 H ARG A 58 6.917 19.147 5.991 1.00 0.00 H new ATOM 0 HA ARG A 58 6.871 20.707 3.654 1.00 0.00 H new ATOM 0 HB2 ARG A 58 5.288 20.714 5.674 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.499 21.654 6.523 1.00 0.00 H new ATOM 0 HG2 ARG A 58 6.427 23.398 4.748 1.00 0.00 H new ATOM 0 HG3 ARG A 58 5.276 22.444 3.832 1.00 0.00 H new ATOM 0 HD2 ARG A 58 3.736 22.508 5.886 1.00 0.00 H new ATOM 0 HD3 ARG A 58 4.849 23.655 6.604 1.00 0.00 H new ATOM 0 HE ARG A 58 2.924 24.204 4.489 1.00 0.00 H new ATOM 0 HH11 ARG A 58 6.066 25.053 5.844 1.00 0.00 H new ATOM 0 HH12 ARG A 58 6.047 26.688 5.174 1.00 0.00 H new ATOM 0 HH21 ARG A 58 2.926 26.303 3.643 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.288 27.387 3.942 1.00 0.00 H new ATOM 941 N SER A 59 9.134 21.549 5.905 1.00 0.00 N ATOM 942 CA SER A 59 10.366 22.282 6.098 1.00 0.00 C ATOM 943 C SER A 59 11.542 21.319 5.992 1.00 0.00 C ATOM 944 O SER A 59 11.472 20.192 6.469 1.00 0.00 O ATOM 945 CB SER A 59 10.356 22.940 7.472 1.00 0.00 C ATOM 946 OG SER A 59 9.699 22.086 8.401 1.00 0.00 O ATOM 0 H SER A 59 8.832 21.006 6.714 1.00 0.00 H new ATOM 0 HA SER A 59 10.460 23.054 5.335 1.00 0.00 H new ATOM 0 HB2 SER A 59 11.377 23.136 7.801 1.00 0.00 H new ATOM 0 HB3 SER A 59 9.846 23.902 7.423 1.00 0.00 H new ATOM 0 HG SER A 59 10.081 21.185 8.344 1.00 0.00 H new ATOM 952 N LYS A 60 12.619 21.761 5.365 1.00 0.00 N ATOM 953 CA LYS A 60 13.793 20.915 5.219 1.00 0.00 C ATOM 954 C LYS A 60 14.497 20.756 6.570 1.00 0.00 C ATOM 955 O LYS A 60 15.633 21.196 6.733 1.00 0.00 O ATOM 956 CB LYS A 60 14.757 21.539 4.215 1.00 0.00 C ATOM 957 CG LYS A 60 14.068 21.695 2.864 1.00 0.00 C ATOM 958 CD LYS A 60 14.986 22.458 1.915 1.00 0.00 C ATOM 959 CE LYS A 60 14.296 22.634 0.567 1.00 0.00 C ATOM 960 NZ LYS A 60 15.163 23.448 -0.331 1.00 0.00 N ATOM 0 H LYS A 60 12.706 22.690 4.953 1.00 0.00 H new ATOM 0 HA LYS A 60 13.479 19.935 4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 60 15.093 22.511 4.576 1.00 0.00 H new ATOM 0 HB3 LYS A 60 15.643 20.913 4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 60 13.830 20.716 2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 60 13.125 22.228 2.983 1.00 0.00 H new ATOM 0 HD2 LYS A 60 15.234 23.432 2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 60 15.924 21.917 1.787 1.00 0.00 H new ATOM 0 HE2 LYS A 60 14.100 21.661 0.117 1.00 0.00 H new ATOM 0 HE3 LYS A 60 13.331 23.124 0.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 14.693 23.569 -1.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 15.329 24.381 0.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 16.073 22.963 -0.468 1.00 0.00 H new ATOM 974 N ASN A 61 13.827 20.142 7.540 1.00 0.00 N ATOM 975 CA ASN A 61 14.434 19.965 8.852 1.00 0.00 C ATOM 976 C ASN A 61 15.713 19.137 8.736 1.00 0.00 C ATOM 977 O ASN A 61 16.758 19.507 9.269 1.00 0.00 O ATOM 978 CB ASN A 61 13.456 19.276 9.789 1.00 0.00 C ATOM 979 CG ASN A 61 13.330 20.083 11.081 1.00 0.00 C ATOM 980 OD1 ASN A 61 12.318 20.897 11.197 1.00 0.00 O flip ATOM 981 ND2 ASN A 61 14.165 19.986 11.978 1.00 0.00 N flip ATOM 0 H ASN A 61 12.883 19.766 7.446 1.00 0.00 H new ATOM 0 HA ASN A 61 14.685 20.946 9.256 1.00 0.00 H new ATOM 0 HB2 ASN A 61 12.481 19.183 9.310 1.00 0.00 H new ATOM 0 HB3 ASN A 61 13.800 18.266 10.011 1.00 0.00 H new ATOM 0 HD21 ASN A 61 14.952 19.345 11.875 1.00 0.00 H new ATOM 0 HD22 ASN A 61 14.071 20.546 12.825 1.00 0.00 H new ATOM 988 N SER A 62 15.627 18.019 8.033 1.00 0.00 N ATOM 989 CA SER A 62 16.786 17.162 7.856 1.00 0.00 C ATOM 990 C SER A 62 17.698 17.745 6.777 1.00 0.00 C ATOM 991 O SER A 62 17.247 18.078 5.682 1.00 0.00 O ATOM 992 CB SER A 62 16.334 15.765 7.452 1.00 0.00 C ATOM 993 OG SER A 62 15.457 15.251 8.443 1.00 0.00 O ATOM 0 H SER A 62 14.775 17.687 7.580 1.00 0.00 H new ATOM 0 HA SER A 62 17.337 17.102 8.795 1.00 0.00 H new ATOM 0 HB2 SER A 62 15.830 15.798 6.486 1.00 0.00 H new ATOM 0 HB3 SER A 62 17.197 15.109 7.339 1.00 0.00 H new ATOM 0 HG SER A 62 15.163 14.352 8.185 1.00 0.00 H new ATOM 999 N SER A 63 18.979 17.869 7.094 1.00 0.00 N ATOM 1000 CA SER A 63 19.935 18.413 6.143 1.00 0.00 C ATOM 1001 C SER A 63 20.137 17.433 4.987 1.00 0.00 C ATOM 1002 O SER A 63 19.862 17.812 3.860 1.00 0.00 O ATOM 1003 CB SER A 63 21.266 18.667 6.842 1.00 0.00 C ATOM 1004 OG SER A 63 22.176 19.261 5.926 1.00 0.00 O ATOM 1005 OXT SER A 63 20.562 16.320 5.249 1.00 0.00 O ATOM 0 H SER A 63 19.377 17.603 7.995 1.00 0.00 H new ATOM 0 HA SER A 63 19.550 19.353 5.748 1.00 0.00 H new ATOM 0 HB2 SER A 63 21.119 19.322 7.701 1.00 0.00 H new ATOM 0 HB3 SER A 63 21.674 17.730 7.221 1.00 0.00 H new ATOM 0 HG SER A 63 23.031 19.426 6.375 1.00 0.00 H new TER 1011 SER A 63 HETATM 1012 ZN ZN A 64 7.747 4.112 16.972 1.00 0.00 ZN HETATM 1013 ZN ZN A 65 8.851 6.012 19.172 1.00 0.00 ZN