USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 506 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 41 SER OG : rot 180:sc= -0.0243 USER MOD Set 1.2: A 43 ASN : amide:sc= 1.88 K(o=1.9,f=-5.6!) USER MOD Set 2.1: A 10 GLN : amide:sc= -0.103 K(o=0.71,f=-8.3!) USER MOD Set 2.2: A 19 LYS NZ :NH3+ 150:sc= 0.812 (180deg=-1.08) USER MOD Single : A 1 MET CE :methyl 159:sc= -0.159 (180deg=-0.805) USER MOD Single : A 1 MET N :NH3+ -124:sc= 0.0743 (180deg=-0.0383) USER MOD Single : A 4 THR OG1 : rot -17:sc= 0.762 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 14 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.087) USER MOD Single : A 20 LYS NZ :NH3+ 167:sc= 1.14 (180deg=1.14) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.94 K(o=-1.9,f=-9.7!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.00605 USER MOD Single : A 35 LYS NZ :NH3+ -168:sc=-0.000612 (180deg=-0.0829) USER MOD Single : A 40 HIS : no HD1:sc= -0.0636 X(o=-0.064,f=-0.00051) USER MOD Single : A 42 THR OG1 : rot 9:sc= 0.937 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -167:sc= -0.0249 (180deg=-0.156) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.186 -11.081 -3.309 1.00 0.00 N ATOM 2 CA MET A 1 1.843 -10.598 -4.546 1.00 0.00 C ATOM 3 C MET A 1 2.844 -11.631 -5.049 1.00 0.00 C ATOM 4 O MET A 1 3.265 -12.506 -4.290 1.00 0.00 O ATOM 5 CB MET A 1 2.550 -9.262 -4.288 1.00 0.00 C ATOM 6 CG MET A 1 1.599 -8.111 -4.002 1.00 0.00 C ATOM 7 SD MET A 1 2.452 -6.535 -3.784 1.00 0.00 S ATOM 8 CE MET A 1 3.222 -6.339 -5.390 1.00 0.00 C ATOM 0 H1 MET A 1 0.154 -11.081 -3.441 1.00 0.00 H new ATOM 0 H2 MET A 1 1.508 -12.048 -3.100 1.00 0.00 H new ATOM 0 H3 MET A 1 1.434 -10.454 -2.517 1.00 0.00 H new ATOM 0 HA MET A 1 1.079 -10.448 -5.309 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.230 -9.378 -3.444 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.160 -9.010 -5.156 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.886 -8.023 -4.822 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.025 -8.335 -3.103 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.462 -5.288 -5.553 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.137 -6.930 -5.429 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.536 -6.679 -6.166 1.00 0.00 H new ATOM 20 N PRO A 2 3.213 -11.553 -6.344 1.00 0.00 N ATOM 21 CA PRO A 2 4.223 -12.429 -6.960 1.00 0.00 C ATOM 22 C PRO A 2 5.450 -12.648 -6.082 1.00 0.00 C ATOM 23 O PRO A 2 6.018 -13.741 -6.051 1.00 0.00 O ATOM 24 CB PRO A 2 4.600 -11.668 -8.224 1.00 0.00 C ATOM 25 CG PRO A 2 3.353 -10.952 -8.613 1.00 0.00 C ATOM 26 CD PRO A 2 2.631 -10.624 -7.332 1.00 0.00 C ATOM 0 HA PRO A 2 3.836 -13.433 -7.133 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.417 -10.971 -8.039 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.931 -12.345 -9.011 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.585 -10.045 -9.171 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.734 -11.574 -9.259 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.786 -9.585 -7.042 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.555 -10.770 -7.432 1.00 0.00 H new ATOM 34 N LEU A 3 5.868 -11.605 -5.389 1.00 0.00 N ATOM 35 CA LEU A 3 6.896 -11.740 -4.374 1.00 0.00 C ATOM 36 C LEU A 3 6.260 -12.225 -3.080 1.00 0.00 C ATOM 37 O LEU A 3 5.805 -11.423 -2.262 1.00 0.00 O ATOM 38 CB LEU A 3 7.606 -10.409 -4.148 1.00 0.00 C ATOM 39 CG LEU A 3 8.422 -9.895 -5.334 1.00 0.00 C ATOM 40 CD1 LEU A 3 9.096 -8.579 -4.981 1.00 0.00 C ATOM 41 CD2 LEU A 3 9.457 -10.925 -5.756 1.00 0.00 C ATOM 0 H LEU A 3 5.512 -10.657 -5.510 1.00 0.00 H new ATOM 0 HA LEU A 3 7.637 -12.465 -4.710 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.860 -9.658 -3.888 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.269 -10.511 -3.289 1.00 0.00 H new ATOM 0 HG LEU A 3 7.745 -9.725 -6.171 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.673 -8.225 -5.835 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.338 -7.839 -4.724 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.761 -8.727 -4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.028 -10.542 -6.601 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.131 -11.125 -4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.955 -11.848 -6.046 1.00 0.00 H new ATOM 53 N THR A 4 6.190 -13.535 -2.919 1.00 0.00 N ATOM 54 CA THR A 4 5.499 -14.122 -1.791 1.00 0.00 C ATOM 55 C THR A 4 6.470 -14.441 -0.656 1.00 0.00 C ATOM 56 O THR A 4 7.008 -15.549 -0.561 1.00 0.00 O ATOM 57 CB THR A 4 4.737 -15.393 -2.213 1.00 0.00 C ATOM 58 OG1 THR A 4 3.935 -15.113 -3.372 1.00 0.00 O ATOM 59 CG2 THR A 4 3.841 -15.895 -1.089 1.00 0.00 C ATOM 0 H THR A 4 6.606 -14.212 -3.559 1.00 0.00 H new ATOM 0 HA THR A 4 4.777 -13.389 -1.429 1.00 0.00 H new ATOM 0 HB THR A 4 5.469 -16.167 -2.444 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.831 -14.144 -3.471 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.316 -16.793 -1.416 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.449 -16.128 -0.215 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.115 -15.124 -0.830 1.00 0.00 H new ATOM 67 N ASP A 5 6.718 -13.439 0.172 1.00 0.00 N ATOM 68 CA ASP A 5 7.519 -13.602 1.377 1.00 0.00 C ATOM 69 C ASP A 5 6.711 -14.341 2.430 1.00 0.00 C ATOM 70 O ASP A 5 5.493 -14.485 2.289 1.00 0.00 O ATOM 71 CB ASP A 5 7.937 -12.236 1.920 1.00 0.00 C ATOM 72 CG ASP A 5 6.747 -11.337 2.183 1.00 0.00 C ATOM 73 OD1 ASP A 5 6.266 -10.692 1.228 1.00 0.00 O ATOM 74 OD2 ASP A 5 6.276 -11.286 3.338 1.00 0.00 O ATOM 0 H ASP A 5 6.371 -12.491 0.029 1.00 0.00 H new ATOM 0 HA ASP A 5 8.413 -14.176 1.133 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.500 -12.371 2.844 1.00 0.00 H new ATOM 0 HB3 ASP A 5 8.605 -11.752 1.207 1.00 0.00 H new ATOM 79 N PRO A 6 7.368 -14.837 3.484 1.00 0.00 N ATOM 80 CA PRO A 6 6.673 -15.487 4.586 1.00 0.00 C ATOM 81 C PRO A 6 5.722 -14.517 5.281 1.00 0.00 C ATOM 82 O PRO A 6 4.512 -14.754 5.332 1.00 0.00 O ATOM 83 CB PRO A 6 7.791 -15.949 5.529 1.00 0.00 C ATOM 84 CG PRO A 6 9.021 -15.216 5.106 1.00 0.00 C ATOM 85 CD PRO A 6 8.828 -14.810 3.670 1.00 0.00 C ATOM 0 HA PRO A 6 6.052 -16.319 4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.542 -15.726 6.567 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.937 -17.027 5.461 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.182 -14.340 5.735 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.901 -15.850 5.211 1.00 0.00 H new ATOM 0 HD2 PRO A 6 9.236 -13.818 3.478 1.00 0.00 H new ATOM 0 HD3 PRO A 6 9.330 -15.498 2.990 1.00 0.00 H new ATOM 93 N ALA A 7 6.274 -13.410 5.778 1.00 0.00 N ATOM 94 CA ALA A 7 5.486 -12.369 6.430 1.00 0.00 C ATOM 95 C ALA A 7 6.363 -11.188 6.826 1.00 0.00 C ATOM 96 O ALA A 7 7.042 -11.233 7.853 1.00 0.00 O ATOM 97 CB ALA A 7 4.773 -12.915 7.657 1.00 0.00 C ATOM 0 H ALA A 7 7.274 -13.212 5.740 1.00 0.00 H new ATOM 0 HA ALA A 7 4.739 -12.026 5.714 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.193 -12.120 8.125 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.106 -13.724 7.360 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.509 -13.293 8.367 1.00 0.00 H new ATOM 103 N LYS A 8 6.373 -10.153 5.997 1.00 0.00 N ATOM 104 CA LYS A 8 7.086 -8.922 6.328 1.00 0.00 C ATOM 105 C LYS A 8 6.302 -8.108 7.354 1.00 0.00 C ATOM 106 O LYS A 8 5.212 -8.501 7.778 1.00 0.00 O ATOM 107 CB LYS A 8 7.318 -8.063 5.077 1.00 0.00 C ATOM 108 CG LYS A 8 8.030 -8.777 3.943 1.00 0.00 C ATOM 109 CD LYS A 8 9.327 -9.408 4.401 1.00 0.00 C ATOM 110 CE LYS A 8 10.367 -8.365 4.773 1.00 0.00 C ATOM 111 NZ LYS A 8 11.632 -8.996 5.227 1.00 0.00 N ATOM 0 H LYS A 8 5.899 -10.139 5.094 1.00 0.00 H new ATOM 0 HA LYS A 8 8.051 -9.206 6.747 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.354 -7.704 4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.900 -7.185 5.358 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.377 -9.547 3.532 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.234 -8.069 3.140 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.134 -10.050 5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.720 -10.045 3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.566 -7.726 3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.975 -7.724 5.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.320 -8.256 5.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.445 -9.587 6.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.018 -9.588 4.464 1.00 0.00 H new ATOM 125 N LEU A 9 6.850 -6.960 7.733 1.00 0.00 N ATOM 126 CA LEU A 9 6.175 -6.047 8.653 1.00 0.00 C ATOM 127 C LEU A 9 5.167 -5.176 7.903 1.00 0.00 C ATOM 128 O LEU A 9 4.886 -4.041 8.296 1.00 0.00 O ATOM 129 CB LEU A 9 7.200 -5.160 9.368 1.00 0.00 C ATOM 130 CG LEU A 9 8.244 -5.904 10.200 1.00 0.00 C ATOM 131 CD1 LEU A 9 9.187 -4.918 10.865 1.00 0.00 C ATOM 132 CD2 LEU A 9 7.568 -6.780 11.237 1.00 0.00 C ATOM 0 H LEU A 9 7.764 -6.636 7.417 1.00 0.00 H new ATOM 0 HA LEU A 9 5.640 -6.641 9.394 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.717 -4.558 8.621 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.665 -4.469 10.020 1.00 0.00 H new ATOM 0 HG LEU A 9 8.826 -6.545 9.538 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.925 -5.462 11.454 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.695 -4.329 10.102 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.619 -4.255 11.517 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.325 -7.303 11.821 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.964 -6.160 11.899 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.929 -7.508 10.737 1.00 0.00 H new ATOM 144 N GLN A 10 4.620 -5.720 6.828 1.00 0.00 N ATOM 145 CA GLN A 10 3.651 -5.010 6.014 1.00 0.00 C ATOM 146 C GLN A 10 2.307 -5.718 6.037 1.00 0.00 C ATOM 147 O GLN A 10 2.132 -6.736 6.709 1.00 0.00 O ATOM 148 CB GLN A 10 4.151 -4.871 4.573 1.00 0.00 C ATOM 149 CG GLN A 10 5.257 -3.843 4.417 1.00 0.00 C ATOM 150 CD GLN A 10 5.923 -3.897 3.059 1.00 0.00 C ATOM 151 OE1 GLN A 10 5.296 -4.248 2.057 1.00 0.00 O ATOM 152 NE2 GLN A 10 7.189 -3.530 3.016 1.00 0.00 N ATOM 0 H GLN A 10 4.835 -6.661 6.498 1.00 0.00 H new ATOM 0 HA GLN A 10 3.525 -4.012 6.435 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.513 -5.839 4.227 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.315 -4.595 3.931 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.845 -2.846 4.575 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.008 -4.004 5.191 1.00 0.00 H new ATOM 0 HE21 GLN A 10 7.667 -3.247 3.871 1.00 0.00 H new ATOM 0 HE22 GLN A 10 7.690 -3.529 2.127 1.00 0.00 H new ATOM 161 N ILE A 11 1.377 -5.195 5.257 1.00 0.00 N ATOM 162 CA ILE A 11 -0.006 -5.652 5.269 1.00 0.00 C ATOM 163 C ILE A 11 -0.178 -7.028 4.616 1.00 0.00 C ATOM 164 O ILE A 11 -1.293 -7.532 4.503 1.00 0.00 O ATOM 165 CB ILE A 11 -0.914 -4.602 4.584 1.00 0.00 C ATOM 166 CG1 ILE A 11 -0.457 -4.301 3.152 1.00 0.00 C ATOM 167 CG2 ILE A 11 -0.925 -3.327 5.410 1.00 0.00 C ATOM 168 CD1 ILE A 11 -0.936 -5.305 2.127 1.00 0.00 C ATOM 0 H ILE A 11 1.558 -4.440 4.595 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.304 -5.764 6.311 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.922 -5.012 4.524 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.813 -3.311 2.869 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.632 -4.266 3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.564 -2.587 4.928 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.308 -3.543 6.407 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.089 -2.935 5.488 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.570 -5.020 1.140 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.558 -6.295 2.383 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.026 -5.324 2.118 1.00 0.00 H new ATOM 180 N VAL A 12 0.937 -7.632 4.217 1.00 0.00 N ATOM 181 CA VAL A 12 0.925 -8.930 3.547 1.00 0.00 C ATOM 182 C VAL A 12 0.280 -10.014 4.414 1.00 0.00 C ATOM 183 O VAL A 12 -0.405 -10.901 3.902 1.00 0.00 O ATOM 184 CB VAL A 12 2.354 -9.373 3.145 1.00 0.00 C ATOM 185 CG1 VAL A 12 2.945 -8.411 2.127 1.00 0.00 C ATOM 186 CG2 VAL A 12 3.264 -9.480 4.365 1.00 0.00 C ATOM 0 H VAL A 12 1.869 -7.239 4.347 1.00 0.00 H new ATOM 0 HA VAL A 12 0.325 -8.806 2.645 1.00 0.00 H new ATOM 0 HB VAL A 12 2.281 -10.361 2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.949 -8.739 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.317 -8.393 1.236 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.993 -7.411 2.557 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.260 -9.793 4.050 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.327 -8.510 4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.856 -10.214 5.060 1.00 0.00 H new ATOM 196 N GLN A 13 0.484 -9.930 5.726 1.00 0.00 N ATOM 197 CA GLN A 13 -0.066 -10.922 6.641 1.00 0.00 C ATOM 198 C GLN A 13 -1.479 -10.527 7.083 1.00 0.00 C ATOM 199 O GLN A 13 -1.695 -10.098 8.216 1.00 0.00 O ATOM 200 CB GLN A 13 0.863 -11.121 7.847 1.00 0.00 C ATOM 201 CG GLN A 13 0.423 -12.229 8.794 1.00 0.00 C ATOM 202 CD GLN A 13 1.489 -12.591 9.809 1.00 0.00 C ATOM 203 OE1 GLN A 13 2.312 -13.476 9.573 1.00 0.00 O ATOM 204 NE2 GLN A 13 1.490 -11.906 10.940 1.00 0.00 N ATOM 0 H GLN A 13 1.023 -9.190 6.176 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.137 -11.874 6.116 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.867 -11.344 7.486 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.924 -10.186 8.403 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.480 -11.916 9.318 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.164 -13.115 8.214 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.791 -11.180 11.097 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.190 -12.103 11.655 1.00 0.00 H new ATOM 213 N GLN A 14 -2.416 -10.641 6.144 1.00 0.00 N ATOM 214 CA GLN A 14 -3.841 -10.418 6.397 1.00 0.00 C ATOM 215 C GLN A 14 -4.123 -9.017 6.954 1.00 0.00 C ATOM 216 O GLN A 14 -4.319 -8.828 8.155 1.00 0.00 O ATOM 217 CB GLN A 14 -4.399 -11.506 7.327 1.00 0.00 C ATOM 218 CG GLN A 14 -5.886 -11.379 7.638 1.00 0.00 C ATOM 219 CD GLN A 14 -6.749 -11.237 6.400 1.00 0.00 C ATOM 220 OE1 GLN A 14 -7.159 -12.227 5.794 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.056 -10.001 6.033 1.00 0.00 N ATOM 0 H GLN A 14 -2.208 -10.893 5.178 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.355 -10.482 5.438 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.219 -12.480 6.873 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.843 -11.484 8.264 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -6.209 -12.256 8.198 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.042 -10.514 8.282 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -6.695 -9.207 6.563 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.653 -9.843 5.221 1.00 0.00 H new ATOM 230 N ARG A 15 -4.116 -8.035 6.065 1.00 0.00 N ATOM 231 CA ARG A 15 -4.533 -6.681 6.405 1.00 0.00 C ATOM 232 C ARG A 15 -5.491 -6.157 5.344 1.00 0.00 C ATOM 233 O ARG A 15 -5.317 -6.431 4.155 1.00 0.00 O ATOM 234 CB ARG A 15 -3.340 -5.731 6.537 1.00 0.00 C ATOM 235 CG ARG A 15 -2.701 -5.694 7.921 1.00 0.00 C ATOM 236 CD ARG A 15 -1.836 -6.914 8.188 1.00 0.00 C ATOM 237 NE ARG A 15 -1.315 -6.934 9.556 1.00 0.00 N ATOM 238 CZ ARG A 15 -0.093 -7.358 9.883 1.00 0.00 C ATOM 239 NH1 ARG A 15 0.751 -7.749 8.940 1.00 0.00 N ATOM 240 NH2 ARG A 15 0.295 -7.369 11.152 1.00 0.00 N ATOM 0 H ARG A 15 -3.824 -8.151 5.095 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.033 -6.722 7.373 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.581 -6.020 5.810 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.665 -4.724 6.275 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.094 -4.793 8.015 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.483 -5.632 8.678 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.420 -7.817 8.010 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.004 -6.928 7.484 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.923 -6.604 10.305 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.467 -7.726 7.960 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.685 -8.073 9.193 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.342 -7.052 11.883 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.230 -7.694 11.397 1.00 0.00 H new ATOM 254 N VAL A 16 -6.502 -5.417 5.777 1.00 0.00 N ATOM 255 CA VAL A 16 -7.479 -4.852 4.852 1.00 0.00 C ATOM 256 C VAL A 16 -6.979 -3.533 4.277 1.00 0.00 C ATOM 257 O VAL A 16 -7.459 -3.068 3.245 1.00 0.00 O ATOM 258 CB VAL A 16 -8.853 -4.635 5.525 1.00 0.00 C ATOM 259 CG1 VAL A 16 -9.481 -5.968 5.898 1.00 0.00 C ATOM 260 CG2 VAL A 16 -8.723 -3.745 6.752 1.00 0.00 C ATOM 0 H VAL A 16 -6.668 -5.194 6.758 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.606 -5.574 4.045 1.00 0.00 H new ATOM 0 HB VAL A 16 -9.505 -4.133 4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -10.448 -5.795 6.371 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.619 -6.569 4.999 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -8.827 -6.497 6.592 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.704 -3.608 7.207 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.051 -4.213 7.471 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.321 -2.776 6.457 1.00 0.00 H new ATOM 270 N PHE A 17 -6.010 -2.936 4.955 1.00 0.00 N ATOM 271 CA PHE A 17 -5.404 -1.703 4.489 1.00 0.00 C ATOM 272 C PHE A 17 -4.399 -2.003 3.390 1.00 0.00 C ATOM 273 O PHE A 17 -3.473 -2.792 3.577 1.00 0.00 O ATOM 274 CB PHE A 17 -4.724 -0.963 5.644 1.00 0.00 C ATOM 275 CG PHE A 17 -5.684 -0.479 6.693 1.00 0.00 C ATOM 276 CD1 PHE A 17 -6.384 0.704 6.514 1.00 0.00 C ATOM 277 CD2 PHE A 17 -5.889 -1.204 7.856 1.00 0.00 C ATOM 278 CE1 PHE A 17 -7.270 1.152 7.473 1.00 0.00 C ATOM 279 CE2 PHE A 17 -6.774 -0.760 8.819 1.00 0.00 C ATOM 280 CZ PHE A 17 -7.465 0.421 8.627 1.00 0.00 C ATOM 0 H PHE A 17 -5.627 -3.289 5.832 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.188 -1.060 4.088 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.993 -1.625 6.109 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.174 -0.111 5.245 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -6.234 1.282 5.614 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -5.350 -2.127 8.011 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.810 2.074 7.320 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.926 -1.335 9.721 1.00 0.00 H new ATOM 0 HZ PHE A 17 -8.157 0.771 9.379 1.00 0.00 H new ATOM 290 N LEU A 18 -4.603 -1.385 2.243 1.00 0.00 N ATOM 291 CA LEU A 18 -3.744 -1.595 1.091 1.00 0.00 C ATOM 292 C LEU A 18 -2.541 -0.670 1.128 1.00 0.00 C ATOM 293 O LEU A 18 -2.350 0.077 2.083 1.00 0.00 O ATOM 294 CB LEU A 18 -4.531 -1.380 -0.196 1.00 0.00 C ATOM 295 CG LEU A 18 -5.664 -2.382 -0.431 1.00 0.00 C ATOM 296 CD1 LEU A 18 -6.342 -2.117 -1.763 1.00 0.00 C ATOM 297 CD2 LEU A 18 -5.136 -3.807 -0.373 1.00 0.00 C ATOM 0 H LEU A 18 -5.365 -0.726 2.082 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.382 -2.623 1.122 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.951 -0.374 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.842 -1.428 -1.039 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.403 -2.258 0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.145 -2.839 -1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.756 -1.109 -1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.613 -2.213 -2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.955 -4.506 -0.542 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.376 -3.945 -1.142 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.697 -3.993 0.607 1.00 0.00 H new ATOM 309 N LYS A 19 -1.711 -0.750 0.102 1.00 0.00 N ATOM 310 CA LYS A 19 -0.523 0.083 0.017 1.00 0.00 C ATOM 311 C LYS A 19 -0.843 1.434 -0.613 1.00 0.00 C ATOM 312 O LYS A 19 -1.922 1.637 -1.176 1.00 0.00 O ATOM 313 CB LYS A 19 0.555 -0.625 -0.797 1.00 0.00 C ATOM 314 CG LYS A 19 0.956 -1.974 -0.230 1.00 0.00 C ATOM 315 CD LYS A 19 1.690 -1.829 1.091 1.00 0.00 C ATOM 316 CE LYS A 19 2.407 -3.116 1.466 1.00 0.00 C ATOM 317 NZ LYS A 19 3.250 -3.636 0.353 1.00 0.00 N ATOM 0 H LYS A 19 -1.838 -1.385 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.158 0.255 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.197 -0.761 -1.818 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.437 0.014 -0.851 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.067 -2.588 -0.087 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.592 -2.495 -0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.411 -1.015 1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.982 -1.562 1.876 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.032 -2.940 2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.672 -3.871 1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.063 -4.152 0.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.686 -4.278 -0.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.591 -2.841 -0.225 1.00 0.00 H new ATOM 331 N LYS A 20 0.103 2.354 -0.510 1.00 0.00 N ATOM 332 CA LYS A 20 -0.062 3.694 -1.054 1.00 0.00 C ATOM 333 C LYS A 20 0.715 3.858 -2.345 1.00 0.00 C ATOM 334 O LYS A 20 1.898 3.536 -2.414 1.00 0.00 O ATOM 335 CB LYS A 20 0.421 4.730 -0.048 1.00 0.00 C ATOM 336 CG LYS A 20 -0.130 4.514 1.346 1.00 0.00 C ATOM 337 CD LYS A 20 0.497 5.463 2.342 1.00 0.00 C ATOM 338 CE LYS A 20 1.998 5.259 2.439 1.00 0.00 C ATOM 339 NZ LYS A 20 2.605 6.230 3.384 1.00 0.00 N ATOM 0 H LYS A 20 1.000 2.196 -0.051 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.122 3.842 -1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.510 4.707 -0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.135 5.723 -0.394 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.211 4.656 1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.054 3.485 1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.287 6.491 2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.045 5.314 3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.210 4.242 2.770 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.449 5.374 1.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.579 5.938 3.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.616 7.175 2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.046 6.257 4.260 1.00 0.00 H new ATOM 353 N VAL A 21 0.052 4.382 -3.355 1.00 0.00 N ATOM 354 CA VAL A 21 0.681 4.613 -4.636 1.00 0.00 C ATOM 355 C VAL A 21 0.893 6.108 -4.855 1.00 0.00 C ATOM 356 O VAL A 21 -0.019 6.914 -4.682 1.00 0.00 O ATOM 357 CB VAL A 21 -0.148 3.998 -5.792 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.594 4.469 -5.751 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.483 4.320 -7.135 1.00 0.00 C ATOM 0 H VAL A 21 -0.929 4.657 -3.311 1.00 0.00 H new ATOM 0 HA VAL A 21 1.652 4.118 -4.632 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.148 2.916 -5.660 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.147 4.019 -6.575 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.047 4.172 -4.805 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.626 5.555 -5.843 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.115 3.879 -7.933 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.524 5.401 -7.268 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.493 3.911 -7.170 1.00 0.00 H new ATOM 369 N CYS A 22 2.125 6.470 -5.163 1.00 0.00 N ATOM 370 CA CYS A 22 2.484 7.844 -5.477 1.00 0.00 C ATOM 371 C CYS A 22 1.652 8.378 -6.632 1.00 0.00 C ATOM 372 O CYS A 22 1.525 7.727 -7.663 1.00 0.00 O ATOM 373 CB CYS A 22 3.965 7.895 -5.834 1.00 0.00 C ATOM 374 SG CYS A 22 4.591 9.506 -6.415 1.00 0.00 S ATOM 0 H CYS A 22 2.909 5.818 -5.203 1.00 0.00 H new ATOM 0 HA CYS A 22 2.286 8.470 -4.607 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.540 7.599 -4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.158 7.152 -6.608 1.00 0.00 H new ATOM 379 N ARG A 23 1.097 9.566 -6.458 1.00 0.00 N ATOM 380 CA ARG A 23 0.296 10.186 -7.507 1.00 0.00 C ATOM 381 C ARG A 23 1.182 10.931 -8.506 1.00 0.00 C ATOM 382 O ARG A 23 0.692 11.591 -9.419 1.00 0.00 O ATOM 383 CB ARG A 23 -0.769 11.107 -6.907 1.00 0.00 C ATOM 384 CG ARG A 23 -0.262 12.039 -5.820 1.00 0.00 C ATOM 385 CD ARG A 23 -1.425 12.756 -5.142 1.00 0.00 C ATOM 386 NE ARG A 23 -1.011 13.549 -3.984 1.00 0.00 N ATOM 387 CZ ARG A 23 -1.592 13.483 -2.783 1.00 0.00 C ATOM 388 NH1 ARG A 23 -2.561 12.605 -2.556 1.00 0.00 N ATOM 389 NH2 ARG A 23 -1.206 14.297 -1.809 1.00 0.00 N ATOM 0 H ARG A 23 1.184 10.120 -5.606 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.219 9.396 -8.052 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.204 11.706 -7.707 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.571 10.494 -6.496 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.303 11.471 -5.081 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.422 12.770 -6.250 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.914 13.408 -5.866 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.164 12.020 -4.826 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.229 14.193 -4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.865 11.977 -3.300 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.002 12.558 -1.637 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.463 14.976 -1.976 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.652 14.244 -0.893 1.00 0.00 H new ATOM 403 N LYS A 24 2.491 10.809 -8.323 1.00 0.00 N ATOM 404 CA LYS A 24 3.462 11.378 -9.247 1.00 0.00 C ATOM 405 C LYS A 24 4.039 10.292 -10.151 1.00 0.00 C ATOM 406 O LYS A 24 3.911 10.357 -11.371 1.00 0.00 O ATOM 407 CB LYS A 24 4.594 12.056 -8.466 1.00 0.00 C ATOM 408 CG LYS A 24 4.130 13.118 -7.472 1.00 0.00 C ATOM 409 CD LYS A 24 3.937 14.478 -8.130 1.00 0.00 C ATOM 410 CE LYS A 24 2.681 14.540 -8.984 1.00 0.00 C ATOM 411 NZ LYS A 24 2.916 15.266 -10.259 1.00 0.00 N ATOM 0 H LYS A 24 2.907 10.315 -7.534 1.00 0.00 H new ATOM 0 HA LYS A 24 2.957 12.119 -9.866 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.155 11.292 -7.927 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.283 12.516 -9.175 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.192 12.801 -7.016 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.862 13.206 -6.669 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.886 15.247 -7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.805 14.705 -8.749 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.338 13.528 -9.200 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.886 15.034 -8.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.037 15.287 -10.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.219 16.239 -10.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.657 14.780 -10.804 1.00 0.00 H new ATOM 425 N CYS A 25 4.653 9.281 -9.546 1.00 0.00 N ATOM 426 CA CYS A 25 5.308 8.229 -10.313 1.00 0.00 C ATOM 427 C CYS A 25 4.359 7.072 -10.556 1.00 0.00 C ATOM 428 O CYS A 25 4.409 6.411 -11.592 1.00 0.00 O ATOM 429 CB CYS A 25 6.529 7.674 -9.574 1.00 0.00 C ATOM 430 SG CYS A 25 7.564 8.911 -8.742 1.00 0.00 S ATOM 0 H CYS A 25 4.711 9.168 -8.534 1.00 0.00 H new ATOM 0 HA CYS A 25 5.617 8.678 -11.257 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.186 6.953 -8.832 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.147 7.128 -10.287 1.00 0.00 H new ATOM 435 N GLY A 26 3.489 6.840 -9.591 1.00 0.00 N ATOM 436 CA GLY A 26 2.758 5.600 -9.553 1.00 0.00 C ATOM 437 C GLY A 26 3.536 4.554 -8.786 1.00 0.00 C ATOM 438 O GLY A 26 3.333 3.353 -8.953 1.00 0.00 O ATOM 0 H GLY A 26 3.277 7.489 -8.834 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.787 5.757 -9.084 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.569 5.250 -10.568 1.00 0.00 H new ATOM 442 N ALA A 27 4.450 5.031 -7.948 1.00 0.00 N ATOM 443 CA ALA A 27 5.273 4.165 -7.126 1.00 0.00 C ATOM 444 C ALA A 27 4.536 3.782 -5.860 1.00 0.00 C ATOM 445 O ALA A 27 4.190 4.642 -5.047 1.00 0.00 O ATOM 446 CB ALA A 27 6.589 4.852 -6.785 1.00 0.00 C ATOM 0 H ALA A 27 4.637 6.026 -7.823 1.00 0.00 H new ATOM 0 HA ALA A 27 5.490 3.257 -7.689 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.196 4.190 -6.168 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.127 5.085 -7.704 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.388 5.774 -6.239 1.00 0.00 H new ATOM 452 N LEU A 28 4.292 2.497 -5.704 1.00 0.00 N ATOM 453 CA LEU A 28 3.566 1.994 -4.557 1.00 0.00 C ATOM 454 C LEU A 28 4.532 1.714 -3.418 1.00 0.00 C ATOM 455 O LEU A 28 5.431 0.881 -3.544 1.00 0.00 O ATOM 456 CB LEU A 28 2.791 0.728 -4.930 1.00 0.00 C ATOM 457 CG LEU A 28 1.953 0.839 -6.209 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.731 0.331 -7.414 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.641 0.087 -6.055 1.00 0.00 C ATOM 0 H LEU A 28 4.589 1.777 -6.363 1.00 0.00 H new ATOM 0 HA LEU A 28 2.849 2.748 -4.232 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.499 -0.093 -5.046 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.132 0.466 -4.102 1.00 0.00 H new ATOM 0 HG LEU A 28 1.725 1.892 -6.377 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.115 0.420 -8.309 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.638 0.923 -7.537 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.998 -0.715 -7.260 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.060 0.177 -6.973 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.846 -0.965 -5.857 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.075 0.509 -5.224 1.00 0.00 H new ATOM 471 N ASN A 29 4.349 2.420 -2.315 1.00 0.00 N ATOM 472 CA ASN A 29 5.235 2.307 -1.177 1.00 0.00 C ATOM 473 C ASN A 29 4.529 1.549 -0.068 1.00 0.00 C ATOM 474 O ASN A 29 3.296 1.485 -0.049 1.00 0.00 O ATOM 475 CB ASN A 29 5.642 3.700 -0.692 1.00 0.00 C ATOM 476 CG ASN A 29 6.526 4.428 -1.689 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.745 4.408 -1.582 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.922 5.064 -2.683 1.00 0.00 N ATOM 0 H ASN A 29 3.585 3.084 -2.187 1.00 0.00 H new ATOM 0 HA ASN A 29 6.135 1.765 -1.467 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.746 4.292 -0.506 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.169 3.611 0.258 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.475 5.555 -3.385 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.904 5.063 -2.745 1.00 0.00 H new ATOM 485 N PRO A 30 5.280 0.945 0.861 1.00 0.00 N ATOM 486 CA PRO A 30 4.678 0.249 1.985 1.00 0.00 C ATOM 487 C PRO A 30 3.897 1.213 2.862 1.00 0.00 C ATOM 488 O PRO A 30 4.183 2.409 2.886 1.00 0.00 O ATOM 489 CB PRO A 30 5.872 -0.334 2.749 1.00 0.00 C ATOM 490 CG PRO A 30 7.042 0.478 2.317 1.00 0.00 C ATOM 491 CD PRO A 30 6.755 0.896 0.898 1.00 0.00 C ATOM 0 HA PRO A 30 3.969 -0.516 1.670 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.722 -0.267 3.826 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.015 -1.388 2.512 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.173 1.347 2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.963 -0.103 2.374 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.197 1.864 0.665 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.154 0.182 0.178 1.00 0.00 H new ATOM 499 N ILE A 31 2.912 0.693 3.574 1.00 0.00 N ATOM 500 CA ILE A 31 2.117 1.505 4.487 1.00 0.00 C ATOM 501 C ILE A 31 3.013 2.111 5.574 1.00 0.00 C ATOM 502 O ILE A 31 2.652 3.089 6.222 1.00 0.00 O ATOM 503 CB ILE A 31 0.980 0.684 5.149 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.522 -0.324 6.182 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.163 -0.033 4.084 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.300 -1.485 5.588 1.00 0.00 C ATOM 0 H ILE A 31 2.641 -0.290 3.539 1.00 0.00 H new ATOM 0 HA ILE A 31 1.660 2.302 3.900 1.00 0.00 H new ATOM 0 HB ILE A 31 0.337 1.383 5.685 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.166 0.206 6.883 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.685 -0.721 6.756 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.632 -0.606 4.560 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.274 0.700 3.406 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.809 -0.707 3.522 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.642 -2.141 6.388 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.656 -2.045 4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.161 -1.103 5.039 1.00 0.00 H new ATOM 518 N ARG A 32 4.194 1.517 5.746 1.00 0.00 N ATOM 519 CA ARG A 32 5.166 1.972 6.734 1.00 0.00 C ATOM 520 C ARG A 32 5.968 3.158 6.211 1.00 0.00 C ATOM 521 O ARG A 32 6.470 3.965 6.990 1.00 0.00 O ATOM 522 CB ARG A 32 6.127 0.840 7.094 1.00 0.00 C ATOM 523 CG ARG A 32 5.442 -0.409 7.619 1.00 0.00 C ATOM 524 CD ARG A 32 4.659 -0.118 8.889 1.00 0.00 C ATOM 525 NE ARG A 32 4.104 -1.328 9.499 1.00 0.00 N ATOM 526 CZ ARG A 32 3.635 -1.379 10.747 1.00 0.00 C ATOM 527 NH1 ARG A 32 3.633 -0.288 11.502 1.00 0.00 N ATOM 528 NH2 ARG A 32 3.164 -2.518 11.241 1.00 0.00 N ATOM 0 H ARG A 32 4.501 0.709 5.205 1.00 0.00 H new ATOM 0 HA ARG A 32 4.614 2.282 7.621 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.710 0.578 6.211 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.830 1.199 7.845 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.770 -0.805 6.858 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.188 -1.179 7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.311 0.380 9.607 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.848 0.574 8.661 1.00 0.00 H new ATOM 0 HE ARG A 32 4.074 -2.180 8.938 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.990 0.591 11.129 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.274 -0.329 12.456 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.159 -3.360 10.666 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.807 -2.551 12.196 1.00 0.00 H new ATOM 542 N ALA A 33 6.090 3.254 4.892 1.00 0.00 N ATOM 543 CA ALA A 33 6.875 4.314 4.279 1.00 0.00 C ATOM 544 C ALA A 33 6.196 5.652 4.466 1.00 0.00 C ATOM 545 O ALA A 33 4.975 5.753 4.380 1.00 0.00 O ATOM 546 CB ALA A 33 7.080 4.046 2.801 1.00 0.00 C ATOM 0 H ALA A 33 5.656 2.611 4.230 1.00 0.00 H new ATOM 0 HA ALA A 33 7.848 4.338 4.769 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.670 4.852 2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.606 3.100 2.672 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.112 3.993 2.303 1.00 0.00 H new ATOM 552 N THR A 34 6.985 6.677 4.710 1.00 0.00 N ATOM 553 CA THR A 34 6.447 7.997 4.953 1.00 0.00 C ATOM 554 C THR A 34 6.207 8.741 3.648 1.00 0.00 C ATOM 555 O THR A 34 5.302 9.573 3.547 1.00 0.00 O ATOM 556 CB THR A 34 7.392 8.804 5.855 1.00 0.00 C ATOM 557 OG1 THR A 34 8.708 8.806 5.289 1.00 0.00 O ATOM 558 CG2 THR A 34 7.440 8.198 7.248 1.00 0.00 C ATOM 0 H THR A 34 8.003 6.620 4.745 1.00 0.00 H new ATOM 0 HA THR A 34 5.489 7.880 5.459 1.00 0.00 H new ATOM 0 HB THR A 34 7.021 9.826 5.928 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.311 9.323 5.864 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.114 8.781 7.875 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.441 8.207 7.683 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.800 7.171 7.186 1.00 0.00 H new ATOM 566 N LYS A 35 7.005 8.424 2.639 1.00 0.00 N ATOM 567 CA LYS A 35 6.864 9.059 1.352 1.00 0.00 C ATOM 568 C LYS A 35 7.368 8.154 0.247 1.00 0.00 C ATOM 569 O LYS A 35 7.847 7.048 0.488 1.00 0.00 O ATOM 570 CB LYS A 35 7.616 10.392 1.313 1.00 0.00 C ATOM 571 CG LYS A 35 9.128 10.257 1.347 1.00 0.00 C ATOM 572 CD LYS A 35 9.793 11.614 1.469 1.00 0.00 C ATOM 573 CE LYS A 35 11.223 11.494 1.974 1.00 0.00 C ATOM 574 NZ LYS A 35 11.867 12.821 2.148 1.00 0.00 N ATOM 0 H LYS A 35 7.752 7.732 2.693 1.00 0.00 H new ATOM 0 HA LYS A 35 5.803 9.251 1.194 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.331 10.930 0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.298 11.000 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.421 9.628 2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.473 9.760 0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.790 12.110 0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.218 12.242 2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.228 10.962 2.925 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.806 10.898 1.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.889 12.694 2.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.708 13.398 1.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.456 13.301 2.974 1.00 0.00 H new ATOM 588 N CYS A 36 7.253 8.663 -0.957 1.00 0.00 N ATOM 589 CA CYS A 36 7.649 7.961 -2.158 1.00 0.00 C ATOM 590 C CYS A 36 9.128 7.619 -2.145 1.00 0.00 C ATOM 591 O CYS A 36 9.961 8.480 -1.871 1.00 0.00 O ATOM 592 CB CYS A 36 7.368 8.872 -3.329 1.00 0.00 C ATOM 593 SG CYS A 36 7.697 8.171 -4.968 1.00 0.00 S ATOM 0 H CYS A 36 6.875 9.594 -1.134 1.00 0.00 H new ATOM 0 HA CYS A 36 7.092 7.026 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.322 9.175 -3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.966 9.776 -3.214 1.00 0.00 H new ATOM 598 N ARG A 37 9.449 6.377 -2.466 1.00 0.00 N ATOM 599 CA ARG A 37 10.837 5.961 -2.589 1.00 0.00 C ATOM 600 C ARG A 37 11.326 6.180 -4.018 1.00 0.00 C ATOM 601 O ARG A 37 12.320 5.598 -4.450 1.00 0.00 O ATOM 602 CB ARG A 37 10.998 4.496 -2.159 1.00 0.00 C ATOM 603 CG ARG A 37 10.205 3.507 -3.001 1.00 0.00 C ATOM 604 CD ARG A 37 10.095 2.147 -2.320 1.00 0.00 C ATOM 605 NE ARG A 37 11.404 1.608 -1.955 1.00 0.00 N ATOM 606 CZ ARG A 37 11.786 0.353 -2.181 1.00 0.00 C ATOM 607 NH1 ARG A 37 10.982 -0.489 -2.816 1.00 0.00 N ATOM 608 NH2 ARG A 37 12.986 -0.049 -1.787 1.00 0.00 N ATOM 0 H ARG A 37 8.768 5.639 -2.646 1.00 0.00 H new ATOM 0 HA ARG A 37 11.451 6.570 -1.926 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.054 4.230 -2.205 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.690 4.399 -1.118 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.207 3.904 -3.184 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.685 3.390 -3.973 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.479 2.239 -1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.588 1.448 -2.986 1.00 0.00 H new ATOM 0 HE ARG A 37 12.067 2.234 -1.498 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.065 -0.176 -3.134 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.281 -1.449 -2.986 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.612 0.602 -1.313 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.284 -1.010 -1.958 1.00 0.00 H new ATOM 622 N ARG A 38 10.601 7.018 -4.750 1.00 0.00 N ATOM 623 CA ARG A 38 11.025 7.454 -6.076 1.00 0.00 C ATOM 624 C ARG A 38 11.336 8.948 -6.090 1.00 0.00 C ATOM 625 O ARG A 38 12.427 9.354 -6.476 1.00 0.00 O ATOM 626 CB ARG A 38 9.959 7.137 -7.127 1.00 0.00 C ATOM 627 CG ARG A 38 10.232 5.876 -7.929 1.00 0.00 C ATOM 628 CD ARG A 38 10.351 4.649 -7.042 1.00 0.00 C ATOM 629 NE ARG A 38 10.567 3.439 -7.827 1.00 0.00 N ATOM 630 CZ ARG A 38 11.513 2.539 -7.570 1.00 0.00 C ATOM 631 NH1 ARG A 38 12.320 2.699 -6.530 1.00 0.00 N ATOM 632 NH2 ARG A 38 11.649 1.476 -8.351 1.00 0.00 N ATOM 0 H ARG A 38 9.711 7.412 -4.445 1.00 0.00 H new ATOM 0 HA ARG A 38 11.934 6.905 -6.323 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.994 7.037 -6.631 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.879 7.980 -7.813 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.429 5.725 -8.650 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.153 6.002 -8.499 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.177 4.783 -6.344 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.445 4.540 -6.447 1.00 0.00 H new ATOM 0 HE ARG A 38 9.953 3.272 -8.624 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.216 3.513 -5.925 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.044 2.008 -6.335 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.028 1.347 -9.150 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.375 0.787 -8.153 1.00 0.00 H new ATOM 646 N CYS A 39 10.386 9.764 -5.645 1.00 0.00 N ATOM 647 CA CYS A 39 10.561 11.219 -5.718 1.00 0.00 C ATOM 648 C CYS A 39 10.543 11.864 -4.338 1.00 0.00 C ATOM 649 O CYS A 39 10.832 13.050 -4.212 1.00 0.00 O ATOM 650 CB CYS A 39 9.520 11.891 -6.643 1.00 0.00 C ATOM 651 SG CYS A 39 7.768 11.666 -6.169 1.00 0.00 S ATOM 0 H CYS A 39 9.503 9.456 -5.237 1.00 0.00 H new ATOM 0 HA CYS A 39 11.546 11.383 -6.156 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.732 12.960 -6.680 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.656 11.504 -7.653 1.00 0.00 H new ATOM 656 N HIS A 40 10.207 11.084 -3.297 1.00 0.00 N ATOM 657 CA HIS A 40 10.267 11.582 -1.920 1.00 0.00 C ATOM 658 C HIS A 40 9.421 12.844 -1.756 1.00 0.00 C ATOM 659 O HIS A 40 9.758 13.741 -0.989 1.00 0.00 O ATOM 660 CB HIS A 40 11.720 11.876 -1.530 1.00 0.00 C ATOM 661 CG HIS A 40 12.646 10.719 -1.733 1.00 0.00 C ATOM 662 ND1 HIS A 40 13.655 10.718 -2.671 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.701 9.516 -1.122 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.297 9.568 -2.624 1.00 0.00 C ATOM 665 NE2 HIS A 40 13.738 8.820 -1.692 1.00 0.00 N ATOM 0 H HIS A 40 9.895 10.117 -3.385 1.00 0.00 H new ATOM 0 HA HIS A 40 9.865 10.811 -1.263 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.079 12.723 -2.114 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.752 12.175 -0.482 1.00 0.00 H new ATOM 0 HD2 HIS A 40 12.051 9.167 -0.333 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.137 9.286 -3.242 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.029 7.877 -1.436 1.00 0.00 H new ATOM 674 N SER A 41 8.289 12.867 -2.436 1.00 0.00 N ATOM 675 CA SER A 41 7.476 14.074 -2.538 1.00 0.00 C ATOM 676 C SER A 41 6.283 13.993 -1.592 1.00 0.00 C ATOM 677 O SER A 41 5.404 14.848 -1.613 1.00 0.00 O ATOM 678 CB SER A 41 7.010 14.261 -3.991 1.00 0.00 C ATOM 679 OG SER A 41 6.221 15.430 -4.158 1.00 0.00 O ATOM 0 H SER A 41 7.907 12.061 -2.930 1.00 0.00 H new ATOM 0 HA SER A 41 8.076 14.936 -2.248 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.880 14.316 -4.645 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.434 13.389 -4.300 1.00 0.00 H new ATOM 0 HG SER A 41 5.948 15.509 -5.096 1.00 0.00 H new ATOM 685 N THR A 42 6.272 12.952 -0.758 1.00 0.00 N ATOM 686 CA THR A 42 5.195 12.708 0.210 1.00 0.00 C ATOM 687 C THR A 42 3.811 12.705 -0.454 1.00 0.00 C ATOM 688 O THR A 42 2.793 12.912 0.201 1.00 0.00 O ATOM 689 CB THR A 42 5.231 13.728 1.380 1.00 0.00 C ATOM 690 OG1 THR A 42 5.009 15.070 0.915 1.00 0.00 O ATOM 691 CG2 THR A 42 6.571 13.660 2.095 1.00 0.00 C ATOM 0 H THR A 42 7.012 12.250 -0.733 1.00 0.00 H new ATOM 0 HA THR A 42 5.371 11.713 0.620 1.00 0.00 H new ATOM 0 HB THR A 42 4.430 13.464 2.071 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.741 15.050 -0.028 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.584 14.380 2.913 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.721 12.656 2.492 1.00 0.00 H new ATOM 0 HG23 THR A 42 7.371 13.895 1.392 1.00 0.00 H new ATOM 699 N ASN A 43 3.787 12.421 -1.753 1.00 0.00 N ATOM 700 CA ASN A 43 2.550 12.435 -2.522 1.00 0.00 C ATOM 701 C ASN A 43 2.100 11.019 -2.837 1.00 0.00 C ATOM 702 O ASN A 43 2.238 10.544 -3.966 1.00 0.00 O ATOM 703 CB ASN A 43 2.726 13.235 -3.818 1.00 0.00 C ATOM 704 CG ASN A 43 2.320 14.690 -3.669 1.00 0.00 C ATOM 705 OD1 ASN A 43 1.184 15.056 -3.955 1.00 0.00 O ATOM 706 ND2 ASN A 43 3.235 15.527 -3.216 1.00 0.00 N ATOM 0 H ASN A 43 4.615 12.177 -2.296 1.00 0.00 H new ATOM 0 HA ASN A 43 1.782 12.918 -1.918 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.768 13.183 -4.133 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.131 12.775 -4.607 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.008 16.514 -3.094 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.169 15.187 -2.988 1.00 0.00 H new ATOM 713 N LEU A 44 1.599 10.334 -1.822 1.00 0.00 N ATOM 714 CA LEU A 44 1.112 8.977 -1.986 1.00 0.00 C ATOM 715 C LEU A 44 -0.366 8.920 -1.643 1.00 0.00 C ATOM 716 O LEU A 44 -0.850 9.696 -0.822 1.00 0.00 O ATOM 717 CB LEU A 44 1.867 8.005 -1.075 1.00 0.00 C ATOM 718 CG LEU A 44 3.376 8.221 -0.968 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.972 7.260 0.047 1.00 0.00 C ATOM 720 CD2 LEU A 44 4.043 8.043 -2.318 1.00 0.00 C ATOM 0 H LEU A 44 1.519 10.699 -0.873 1.00 0.00 H new ATOM 0 HA LEU A 44 1.273 8.685 -3.024 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.439 8.069 -0.075 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.690 6.991 -1.433 1.00 0.00 H new ATOM 0 HG LEU A 44 3.554 9.243 -0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.048 7.423 0.115 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.517 7.432 1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.780 6.234 -0.267 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.117 8.202 -2.217 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.858 7.033 -2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.634 8.766 -3.024 1.00 0.00 H new ATOM 732 N ARG A 45 -1.068 7.999 -2.265 1.00 0.00 N ATOM 733 CA ARG A 45 -2.469 7.778 -1.964 1.00 0.00 C ATOM 734 C ARG A 45 -2.690 6.295 -1.700 1.00 0.00 C ATOM 735 O ARG A 45 -2.302 5.455 -2.507 1.00 0.00 O ATOM 736 CB ARG A 45 -3.350 8.264 -3.124 1.00 0.00 C ATOM 737 CG ARG A 45 -3.120 7.515 -4.427 1.00 0.00 C ATOM 738 CD ARG A 45 -2.771 8.455 -5.568 1.00 0.00 C ATOM 739 NE ARG A 45 -2.518 7.729 -6.812 1.00 0.00 N ATOM 740 CZ ARG A 45 -3.475 7.350 -7.662 1.00 0.00 C ATOM 741 NH1 ARG A 45 -4.752 7.582 -7.379 1.00 0.00 N ATOM 742 NH2 ARG A 45 -3.155 6.724 -8.786 1.00 0.00 N ATOM 0 H ARG A 45 -0.690 7.386 -2.988 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.747 8.346 -1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.397 8.164 -2.839 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.164 9.325 -3.289 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.315 6.793 -4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.016 6.950 -4.684 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.587 9.162 -5.719 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.889 9.038 -5.302 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.552 7.498 -7.044 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -5.005 8.051 -6.509 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.480 7.291 -8.031 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.177 6.532 -9.002 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.887 6.435 -9.435 1.00 0.00 H new ATOM 756 N LEU A 46 -3.265 5.965 -0.558 1.00 0.00 N ATOM 757 CA LEU A 46 -3.507 4.570 -0.237 1.00 0.00 C ATOM 758 C LEU A 46 -4.655 4.050 -1.084 1.00 0.00 C ATOM 759 O LEU A 46 -5.672 4.734 -1.245 1.00 0.00 O ATOM 760 CB LEU A 46 -3.793 4.395 1.254 1.00 0.00 C ATOM 761 CG LEU A 46 -3.635 2.964 1.773 1.00 0.00 C ATOM 762 CD1 LEU A 46 -2.717 2.929 2.979 1.00 0.00 C ATOM 763 CD2 LEU A 46 -4.988 2.361 2.113 1.00 0.00 C ATOM 0 H LEU A 46 -3.569 6.631 0.152 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.613 3.990 -0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.125 5.047 1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.810 4.730 1.456 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.184 2.365 0.982 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.619 1.902 3.332 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.735 3.313 2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.136 3.547 3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.851 1.344 2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.471 2.962 2.883 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.613 2.344 1.220 1.00 0.00 H new ATOM 775 N LYS A 47 -4.474 2.860 -1.648 1.00 0.00 N ATOM 776 CA LYS A 47 -5.471 2.268 -2.530 1.00 0.00 C ATOM 777 C LYS A 47 -6.826 2.159 -1.845 1.00 0.00 C ATOM 778 O LYS A 47 -6.915 2.132 -0.617 1.00 0.00 O ATOM 779 CB LYS A 47 -5.028 0.887 -3.017 1.00 0.00 C ATOM 780 CG LYS A 47 -4.033 0.922 -4.167 1.00 0.00 C ATOM 781 CD LYS A 47 -3.764 -0.475 -4.700 1.00 0.00 C ATOM 782 CE LYS A 47 -3.048 -0.438 -6.041 1.00 0.00 C ATOM 783 NZ LYS A 47 -2.890 -1.799 -6.614 1.00 0.00 N ATOM 0 H LYS A 47 -3.643 2.286 -1.509 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.569 2.931 -3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.583 0.345 -2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.908 0.325 -3.329 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.420 1.552 -4.968 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.099 1.372 -3.830 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.161 -1.029 -3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.707 -1.012 -4.806 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.608 0.187 -6.736 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.067 0.022 -5.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.398 -1.736 -7.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.334 -2.388 -5.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.827 -2.228 -6.754 1.00 0.00 H new ATOM 797 N LYS A 48 -7.870 2.112 -2.662 1.00 0.00 N ATOM 798 CA LYS A 48 -9.242 2.010 -2.184 1.00 0.00 C ATOM 799 C LYS A 48 -9.389 0.879 -1.166 1.00 0.00 C ATOM 800 O LYS A 48 -9.249 -0.298 -1.505 1.00 0.00 O ATOM 801 CB LYS A 48 -10.179 1.760 -3.370 1.00 0.00 C ATOM 802 CG LYS A 48 -11.648 1.862 -3.038 1.00 0.00 C ATOM 803 CD LYS A 48 -12.117 3.296 -3.073 1.00 0.00 C ATOM 804 CE LYS A 48 -13.516 3.372 -3.639 1.00 0.00 C ATOM 805 NZ LYS A 48 -13.948 4.773 -3.872 1.00 0.00 N ATOM 0 H LYS A 48 -7.789 2.144 -3.678 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.505 2.947 -1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -9.947 2.476 -4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.978 0.767 -3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -12.226 1.270 -3.748 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -11.830 1.441 -2.049 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -12.100 3.717 -2.068 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.438 3.894 -3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.558 2.819 -4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -14.211 2.888 -2.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.913 4.779 -4.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.934 5.295 -2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.301 5.228 -4.547 1.00 0.00 H new ATOM 819 N LYS A 49 -9.651 1.249 0.083 1.00 0.00 N ATOM 820 CA LYS A 49 -9.898 0.274 1.136 1.00 0.00 C ATOM 821 C LYS A 49 -11.159 -0.513 0.802 1.00 0.00 C ATOM 822 O LYS A 49 -11.265 -1.697 1.118 1.00 0.00 O ATOM 823 CB LYS A 49 -10.051 0.986 2.486 1.00 0.00 C ATOM 824 CG LYS A 49 -9.359 0.292 3.660 1.00 0.00 C ATOM 825 CD LYS A 49 -9.904 -1.108 3.917 1.00 0.00 C ATOM 826 CE LYS A 49 -11.409 -1.105 4.136 1.00 0.00 C ATOM 827 NZ LYS A 49 -11.809 -0.390 5.379 1.00 0.00 N ATOM 0 H LYS A 49 -9.698 2.221 0.390 1.00 0.00 H new ATOM 0 HA LYS A 49 -9.055 -0.413 1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -9.654 1.997 2.395 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -11.113 1.080 2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.289 0.231 3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.482 0.897 4.559 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.663 -1.751 3.071 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -9.412 -1.533 4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -11.895 -0.637 3.280 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -11.767 -2.133 4.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -12.844 -0.419 5.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -11.369 -0.851 6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -11.494 0.600 5.327 1.00 0.00 H new ATOM 841 N GLU A 50 -12.098 0.168 0.143 1.00 0.00 N ATOM 842 CA GLU A 50 -13.370 -0.422 -0.265 1.00 0.00 C ATOM 843 C GLU A 50 -14.233 -0.747 0.949 1.00 0.00 C ATOM 844 O GLU A 50 -13.858 -0.468 2.093 1.00 0.00 O ATOM 845 CB GLU A 50 -13.144 -1.679 -1.114 1.00 0.00 C ATOM 846 CG GLU A 50 -12.518 -1.394 -2.469 1.00 0.00 C ATOM 847 CD GLU A 50 -12.151 -2.653 -3.226 1.00 0.00 C ATOM 848 OE1 GLU A 50 -13.067 -3.397 -3.630 1.00 0.00 O ATOM 849 OE2 GLU A 50 -10.945 -2.900 -3.426 1.00 0.00 O ATOM 0 H GLU A 50 -11.995 1.147 -0.123 1.00 0.00 H new ATOM 0 HA GLU A 50 -13.898 0.312 -0.874 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -12.502 -2.368 -0.564 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -14.099 -2.183 -1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -13.213 -0.806 -3.068 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.624 -0.786 -2.330 1.00 0.00 H new ATOM 856 N LEU A 51 -15.402 -1.303 0.695 1.00 0.00 N ATOM 857 CA LEU A 51 -16.300 -1.695 1.764 1.00 0.00 C ATOM 858 C LEU A 51 -16.645 -3.167 1.632 1.00 0.00 C ATOM 859 O LEU A 51 -16.585 -3.729 0.537 1.00 0.00 O ATOM 860 CB LEU A 51 -17.591 -0.865 1.759 1.00 0.00 C ATOM 861 CG LEU A 51 -17.428 0.637 2.004 1.00 0.00 C ATOM 862 CD1 LEU A 51 -17.001 1.356 0.734 1.00 0.00 C ATOM 863 CD2 LEU A 51 -18.722 1.217 2.542 1.00 0.00 C ATOM 0 H LEU A 51 -15.752 -1.494 -0.244 1.00 0.00 H new ATOM 0 HA LEU A 51 -15.787 -1.514 2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -18.084 -1.004 0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -18.259 -1.266 2.521 1.00 0.00 H new ATOM 0 HG LEU A 51 -16.642 0.783 2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -16.893 2.421 0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -16.048 0.954 0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -17.756 1.209 -0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -18.598 2.286 2.714 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -19.521 1.056 1.819 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -18.978 0.726 3.481 1.00 0.00 H new ATOM 875 N PRO A 52 -17.004 -3.811 2.746 1.00 0.00 N ATOM 876 CA PRO A 52 -17.408 -5.211 2.741 1.00 0.00 C ATOM 877 C PRO A 52 -18.703 -5.411 1.960 1.00 0.00 C ATOM 878 O PRO A 52 -18.714 -6.043 0.902 1.00 0.00 O ATOM 879 CB PRO A 52 -17.613 -5.552 4.225 1.00 0.00 C ATOM 880 CG PRO A 52 -16.983 -4.434 4.986 1.00 0.00 C ATOM 881 CD PRO A 52 -17.045 -3.228 4.092 1.00 0.00 C ATOM 0 HA PRO A 52 -16.667 -5.850 2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -18.673 -5.640 4.464 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -17.149 -6.506 4.475 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -17.513 -4.253 5.921 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -15.952 -4.673 5.246 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -17.956 -2.652 4.254 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -16.206 -2.554 4.265 1.00 0.00 H new ATOM 889 N THR A 53 -19.787 -4.850 2.478 1.00 0.00 N ATOM 890 CA THR A 53 -21.082 -4.917 1.822 1.00 0.00 C ATOM 891 C THR A 53 -21.819 -3.592 1.997 1.00 0.00 C ATOM 892 O THR A 53 -22.277 -2.983 1.026 1.00 0.00 O ATOM 893 CB THR A 53 -21.939 -6.069 2.396 1.00 0.00 C ATOM 894 OG1 THR A 53 -21.176 -7.286 2.410 1.00 0.00 O ATOM 895 CG2 THR A 53 -23.203 -6.272 1.574 1.00 0.00 C ATOM 0 H THR A 53 -19.792 -4.338 3.360 1.00 0.00 H new ATOM 0 HA THR A 53 -20.917 -5.108 0.762 1.00 0.00 H new ATOM 0 HB THR A 53 -22.226 -5.803 3.413 1.00 0.00 H new ATOM 0 HG1 THR A 53 -21.724 -8.011 2.776 1.00 0.00 H new ATOM 0 HG21 THR A 53 -23.787 -7.088 2.000 1.00 0.00 H new ATOM 0 HG22 THR A 53 -23.796 -5.357 1.586 1.00 0.00 H new ATOM 0 HG23 THR A 53 -22.933 -6.516 0.547 1.00 0.00 H new ATOM 903 N LYS A 54 -21.911 -3.147 3.242 1.00 0.00 N ATOM 904 CA LYS A 54 -22.536 -1.873 3.559 1.00 0.00 C ATOM 905 C LYS A 54 -21.513 -0.951 4.215 1.00 0.00 C ATOM 906 O LYS A 54 -20.334 -1.301 4.322 1.00 0.00 O ATOM 907 CB LYS A 54 -23.736 -2.087 4.490 1.00 0.00 C ATOM 908 CG LYS A 54 -23.352 -2.546 5.890 1.00 0.00 C ATOM 909 CD LYS A 54 -24.575 -2.830 6.744 1.00 0.00 C ATOM 910 CE LYS A 54 -24.192 -3.112 8.190 1.00 0.00 C ATOM 911 NZ LYS A 54 -23.156 -4.174 8.300 1.00 0.00 N ATOM 0 H LYS A 54 -21.558 -3.654 4.053 1.00 0.00 H new ATOM 0 HA LYS A 54 -22.893 -1.411 2.639 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -24.297 -1.156 4.564 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -24.402 -2.826 4.045 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -22.739 -3.445 5.823 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -22.743 -1.780 6.370 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -25.253 -1.977 6.706 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -25.115 -3.685 6.336 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -23.822 -2.196 8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -25.079 -3.413 8.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -23.084 -4.488 9.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -23.420 -4.980 7.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -22.238 -3.797 7.989 1.00 0.00 H new ATOM 925 N LYS A 55 -21.957 0.220 4.654 1.00 0.00 N ATOM 926 CA LYS A 55 -21.075 1.160 5.322 1.00 0.00 C ATOM 927 C LYS A 55 -20.898 0.771 6.784 1.00 0.00 C ATOM 928 O LYS A 55 -21.735 0.068 7.359 1.00 0.00 O ATOM 929 CB LYS A 55 -21.618 2.587 5.214 1.00 0.00 C ATOM 930 CG LYS A 55 -21.728 3.091 3.783 1.00 0.00 C ATOM 931 CD LYS A 55 -22.055 4.575 3.735 1.00 0.00 C ATOM 932 CE LYS A 55 -20.961 5.405 4.386 1.00 0.00 C ATOM 933 NZ LYS A 55 -21.272 6.857 4.368 1.00 0.00 N ATOM 0 H LYS A 55 -22.921 0.538 4.558 1.00 0.00 H new ATOM 0 HA LYS A 55 -20.103 1.126 4.829 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -22.602 2.629 5.681 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -20.969 3.257 5.777 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -20.790 2.908 3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -22.501 2.530 3.258 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -22.183 4.888 2.699 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -23.002 4.757 4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -20.824 5.077 5.416 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -20.018 5.231 3.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -20.499 7.383 4.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -21.378 7.177 3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -22.158 7.029 4.885 1.00 0.00 H new ATOM 947 N GLY A 56 -19.811 1.221 7.378 1.00 0.00 N ATOM 948 CA GLY A 56 -19.512 0.868 8.745 1.00 0.00 C ATOM 949 C GLY A 56 -18.028 0.920 9.014 1.00 0.00 C ATOM 950 O GLY A 56 -17.544 1.963 9.498 1.00 0.00 O ATOM 951 OXT GLY A 56 -17.331 -0.068 8.708 1.00 0.00 O ATOM 0 H GLY A 56 -19.124 1.830 6.934 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -20.030 1.549 9.420 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -19.887 -0.134 8.954 1.00 0.00 H new TER 955 GLY A 56 HETATM 956 ZN ZN A 57 6.899 9.567 -6.615 1.00 0.00 ZN