USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Set 1.1: A 48 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 LYS NZ :NH3+ -135:sc= -0.125 (180deg=-0.431) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 132:sc= 0.108 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0201 USER MOD Single : A 12 TYR OH : rot 180:sc= -1.05 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.53! X(o=-2.5!,f=-2.1) USER MOD Single : A 17 SER OG : rot 180:sc= -1.38! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -137:sc=-0.00364 (180deg=-0.212) USER MOD Single : A 23 THR OG1 : rot 60:sc= 0.839 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0026 K(o=-0.0026,f=-1.8) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc=-0.00255 K(o=-0.0026,f=-0.77) USER MOD Single : A 40 LYS NZ :NH3+ -126:sc= -0.0412 (180deg=-0.391) USER MOD Single : A 42 MET CE :methyl 179:sc= -9.23! (180deg=-9.25!) USER MOD Single : A 45 GLN : amide:sc= -0.122 K(o=-0.12,f=-1.8!) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 THR OG1 : rot 100:sc= 0.387 USER MOD Single : A 54 THR OG1 : rot -121:sc= -0.992! USER MOD Single : A 58 GLN : amide:sc= -1.4 K(o=-1.4,f=-8.6!) USER MOD Single : A 59 GLN : amide:sc= -0.234 K(o=-0.23,f=-1.5!) USER MOD Single : A 61 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0455) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.013 9.563 -12.353 1.00 0.00 N ATOM 2 CA MET A 1 0.961 9.303 -13.377 1.00 0.00 C ATOM 3 C MET A 1 -0.350 10.001 -12.979 1.00 0.00 C ATOM 4 O MET A 1 -0.489 10.445 -11.856 1.00 0.00 O ATOM 5 CB MET A 1 0.779 7.786 -13.381 1.00 0.00 C ATOM 6 CG MET A 1 1.727 7.161 -14.407 1.00 0.00 C ATOM 7 SD MET A 1 2.131 5.470 -13.903 1.00 0.00 S ATOM 8 CE MET A 1 3.685 5.326 -14.819 1.00 0.00 C ATOM 0 H1 MET A 1 2.477 8.668 -12.097 1.00 0.00 H new ATOM 0 H2 MET A 1 2.719 10.221 -12.740 1.00 0.00 H new ATOM 0 H3 MET A 1 1.578 9.982 -11.506 1.00 0.00 H new ATOM 0 HA MET A 1 1.238 9.683 -14.360 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.982 7.382 -12.389 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.253 7.534 -13.623 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.262 7.157 -15.393 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.637 7.755 -14.487 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.117 4.340 -14.649 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.494 5.460 -15.884 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.381 6.091 -14.477 1.00 0.00 H new ATOM 20 N PRO A 2 -1.279 10.078 -13.909 1.00 0.00 N ATOM 21 CA PRO A 2 -2.580 10.732 -13.617 1.00 0.00 C ATOM 22 C PRO A 2 -3.429 9.839 -12.699 1.00 0.00 C ATOM 23 O PRO A 2 -3.392 8.629 -12.803 1.00 0.00 O ATOM 24 CB PRO A 2 -3.231 10.874 -14.991 1.00 0.00 C ATOM 25 CG PRO A 2 -2.607 9.804 -15.828 1.00 0.00 C ATOM 26 CD PRO A 2 -1.218 9.577 -15.294 1.00 0.00 C ATOM 0 HA PRO A 2 -2.474 11.688 -13.103 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.312 10.747 -14.930 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.049 11.862 -15.414 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.193 8.886 -15.779 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.573 10.105 -16.875 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.947 8.522 -15.325 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.473 10.115 -15.880 1.00 0.00 H new ATOM 34 N LYS A 3 -4.197 10.423 -11.795 1.00 0.00 N ATOM 35 CA LYS A 3 -5.048 9.604 -10.866 1.00 0.00 C ATOM 36 C LYS A 3 -4.181 8.586 -10.102 1.00 0.00 C ATOM 37 O LYS A 3 -3.835 7.544 -10.625 1.00 0.00 O ATOM 38 CB LYS A 3 -6.071 8.884 -11.756 1.00 0.00 C ATOM 39 CG LYS A 3 -6.856 9.908 -12.582 1.00 0.00 C ATOM 40 CD LYS A 3 -8.181 9.294 -13.037 1.00 0.00 C ATOM 41 CE LYS A 3 -7.946 8.438 -14.284 1.00 0.00 C ATOM 42 NZ LYS A 3 -8.173 9.361 -15.431 1.00 0.00 N ATOM 0 H LYS A 3 -4.268 11.432 -11.664 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.541 10.227 -10.119 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.561 8.184 -12.418 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.755 8.300 -11.140 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.043 10.803 -11.988 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.271 10.217 -13.448 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.604 8.684 -12.239 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.903 10.081 -13.254 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.935 8.031 -14.299 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.631 7.591 -14.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.030 8.847 -16.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.145 9.728 -15.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.502 10.154 -15.377 1.00 0.00 H new ATOM 56 N PHE A 4 -3.819 8.882 -8.868 1.00 0.00 N ATOM 57 CA PHE A 4 -2.958 7.918 -8.083 1.00 0.00 C ATOM 58 C PHE A 4 -3.590 6.513 -8.049 1.00 0.00 C ATOM 59 O PHE A 4 -4.776 6.354 -8.260 1.00 0.00 O ATOM 60 CB PHE A 4 -2.857 8.484 -6.655 1.00 0.00 C ATOM 61 CG PHE A 4 -1.937 7.618 -5.829 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.447 6.889 -4.749 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.575 7.540 -6.145 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.597 6.083 -3.983 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.276 6.734 -5.379 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.235 6.005 -4.299 1.00 0.00 C ATOM 0 H PHE A 4 -4.077 9.736 -8.374 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.976 7.818 -8.546 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.481 9.507 -6.684 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.846 8.521 -6.197 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.498 6.948 -4.506 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.181 8.101 -6.979 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.991 5.522 -3.149 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.327 6.675 -5.622 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.421 5.382 -3.709 1.00 0.00 H new ATOM 76 N TYR A 5 -2.798 5.492 -7.785 1.00 0.00 N ATOM 77 CA TYR A 5 -3.342 4.100 -7.733 1.00 0.00 C ATOM 78 C TYR A 5 -2.655 3.321 -6.594 1.00 0.00 C ATOM 79 O TYR A 5 -1.441 3.323 -6.489 1.00 0.00 O ATOM 80 CB TYR A 5 -2.996 3.498 -9.105 1.00 0.00 C ATOM 81 CG TYR A 5 -3.330 2.018 -9.140 1.00 0.00 C ATOM 82 CD1 TYR A 5 -2.385 1.102 -9.618 1.00 0.00 C ATOM 83 CD2 TYR A 5 -4.578 1.566 -8.696 1.00 0.00 C ATOM 84 CE1 TYR A 5 -2.688 -0.264 -9.652 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.882 0.200 -8.730 1.00 0.00 C ATOM 86 CZ TYR A 5 -3.936 -0.715 -9.208 1.00 0.00 C ATOM 87 OH TYR A 5 -4.235 -2.062 -9.241 1.00 0.00 O ATOM 0 H TYR A 5 -1.797 5.569 -7.604 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.414 4.065 -7.538 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.549 4.019 -9.886 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.936 3.642 -9.314 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.422 1.450 -9.961 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.307 2.272 -8.327 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.959 -0.970 -10.021 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.845 -0.148 -8.388 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.141 -2.204 -8.896 1.00 0.00 H new ATOM 97 N CYS A 6 -3.411 2.654 -5.744 1.00 0.00 N ATOM 98 CA CYS A 6 -2.776 1.885 -4.629 1.00 0.00 C ATOM 99 C CYS A 6 -2.995 0.378 -4.824 1.00 0.00 C ATOM 100 O CYS A 6 -3.992 -0.164 -4.383 1.00 0.00 O ATOM 101 CB CYS A 6 -3.471 2.361 -3.351 1.00 0.00 C ATOM 102 SG CYS A 6 -2.545 1.764 -1.913 1.00 0.00 S ATOM 0 H CYS A 6 -4.430 2.612 -5.777 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.699 2.050 -4.590 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.527 3.449 -3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.495 1.989 -3.319 1.00 0.00 H new ATOM 107 N ASP A 7 -2.073 -0.314 -5.471 1.00 0.00 N ATOM 108 CA ASP A 7 -2.254 -1.802 -5.669 1.00 0.00 C ATOM 109 C ASP A 7 -2.513 -2.493 -4.314 1.00 0.00 C ATOM 110 O ASP A 7 -3.284 -3.431 -4.235 1.00 0.00 O ATOM 111 CB ASP A 7 -0.953 -2.331 -6.300 1.00 0.00 C ATOM 112 CG ASP A 7 0.235 -2.015 -5.387 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.362 -2.670 -4.366 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.996 -1.123 -5.725 1.00 0.00 O ATOM 0 H ASP A 7 -1.217 0.078 -5.864 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.109 -2.009 -6.312 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.026 -3.407 -6.457 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.802 -1.876 -7.279 1.00 0.00 H new ATOM 119 N TYR A 8 -1.888 -2.030 -3.245 1.00 0.00 N ATOM 120 CA TYR A 8 -2.133 -2.671 -1.901 1.00 0.00 C ATOM 121 C TYR A 8 -3.626 -2.570 -1.534 1.00 0.00 C ATOM 122 O TYR A 8 -4.176 -3.468 -0.926 1.00 0.00 O ATOM 123 CB TYR A 8 -1.293 -1.892 -0.876 1.00 0.00 C ATOM 124 CG TYR A 8 0.173 -2.020 -1.216 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.842 -3.224 -0.976 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.862 -0.933 -1.768 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.202 -3.343 -1.289 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.221 -1.051 -2.081 1.00 0.00 C ATOM 129 CZ TYR A 8 2.891 -2.257 -1.843 1.00 0.00 C ATOM 130 OH TYR A 8 4.230 -2.375 -2.150 1.00 0.00 O ATOM 0 H TYR A 8 -1.231 -1.250 -3.244 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.858 -3.726 -1.916 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.585 -0.842 -0.875 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.478 -2.276 0.127 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.310 -4.062 -0.550 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.344 -0.003 -1.952 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.719 -4.273 -1.103 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.752 -0.212 -2.506 1.00 0.00 H new ATOM 0 HH TYR A 8 4.555 -1.531 -2.527 1.00 0.00 H new ATOM 140 N CYS A 9 -4.287 -1.486 -1.899 1.00 0.00 N ATOM 141 CA CYS A 9 -5.748 -1.349 -1.560 1.00 0.00 C ATOM 142 C CYS A 9 -6.660 -1.845 -2.707 1.00 0.00 C ATOM 143 O CYS A 9 -7.869 -1.779 -2.591 1.00 0.00 O ATOM 144 CB CYS A 9 -5.976 0.151 -1.326 1.00 0.00 C ATOM 145 SG CYS A 9 -5.370 0.606 0.314 1.00 0.00 S ATOM 0 H CYS A 9 -3.883 -0.701 -2.410 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.996 -1.954 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.459 0.731 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.037 0.386 -1.411 1.00 0.00 H new ATOM 150 N ASP A 10 -6.116 -2.339 -3.813 1.00 0.00 N ATOM 151 CA ASP A 10 -6.986 -2.821 -4.936 1.00 0.00 C ATOM 152 C ASP A 10 -8.009 -1.741 -5.336 1.00 0.00 C ATOM 153 O ASP A 10 -9.146 -2.046 -5.644 1.00 0.00 O ATOM 154 CB ASP A 10 -7.700 -4.062 -4.393 1.00 0.00 C ATOM 155 CG ASP A 10 -8.035 -5.006 -5.550 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.109 -5.514 -6.162 1.00 0.00 O ATOM 157 OD2 ASP A 10 -9.211 -5.204 -5.806 1.00 0.00 O ATOM 0 H ASP A 10 -5.113 -2.425 -3.977 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.403 -3.045 -5.829 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.066 -4.571 -3.667 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.612 -3.771 -3.872 1.00 0.00 H new ATOM 162 N THR A 11 -7.616 -0.483 -5.335 1.00 0.00 N ATOM 163 CA THR A 11 -8.569 0.602 -5.717 1.00 0.00 C ATOM 164 C THR A 11 -7.846 1.673 -6.548 1.00 0.00 C ATOM 165 O THR A 11 -6.633 1.673 -6.637 1.00 0.00 O ATOM 166 CB THR A 11 -9.072 1.186 -4.390 1.00 0.00 C ATOM 167 OG1 THR A 11 -9.985 2.241 -4.659 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.896 1.726 -3.572 1.00 0.00 C ATOM 0 H THR A 11 -6.678 -0.168 -5.086 1.00 0.00 H new ATOM 0 HA THR A 11 -9.392 0.232 -6.328 1.00 0.00 H new ATOM 0 HB THR A 11 -9.570 0.402 -3.820 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.310 2.616 -3.814 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.265 2.138 -2.633 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.196 0.917 -3.363 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.389 2.508 -4.137 1.00 0.00 H new ATOM 176 N TYR A 12 -8.577 2.579 -7.163 1.00 0.00 N ATOM 177 CA TYR A 12 -7.923 3.638 -7.988 1.00 0.00 C ATOM 178 C TYR A 12 -8.322 5.032 -7.480 1.00 0.00 C ATOM 179 O TYR A 12 -9.487 5.297 -7.249 1.00 0.00 O ATOM 180 CB TYR A 12 -8.460 3.404 -9.399 1.00 0.00 C ATOM 181 CG TYR A 12 -7.603 4.132 -10.406 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.039 5.343 -10.954 1.00 0.00 C ATOM 183 CD2 TYR A 12 -6.373 3.591 -10.798 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.246 6.013 -11.891 1.00 0.00 C ATOM 185 CE2 TYR A 12 -5.579 4.261 -11.735 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.015 5.473 -12.282 1.00 0.00 C ATOM 187 OH TYR A 12 -5.233 6.134 -13.207 1.00 0.00 O ATOM 0 H TYR A 12 -9.595 2.626 -7.126 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.835 3.591 -7.946 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.469 2.337 -9.621 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.491 3.752 -9.467 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.988 5.761 -10.653 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.036 2.655 -10.377 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.584 6.948 -12.313 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.630 3.843 -12.036 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.412 5.624 -13.365 1.00 0.00 H new ATOM 197 N LEU A 13 -7.371 5.932 -7.310 1.00 0.00 N ATOM 198 CA LEU A 13 -7.730 7.308 -6.823 1.00 0.00 C ATOM 199 C LEU A 13 -8.044 8.217 -8.022 1.00 0.00 C ATOM 200 O LEU A 13 -7.717 7.890 -9.149 1.00 0.00 O ATOM 201 CB LEU A 13 -6.506 7.828 -6.052 1.00 0.00 C ATOM 202 CG LEU A 13 -6.401 7.100 -4.710 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.661 5.775 -4.902 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.632 7.973 -3.712 1.00 0.00 C ATOM 0 H LEU A 13 -6.378 5.775 -7.485 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.612 7.293 -6.183 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.600 7.668 -6.636 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.595 8.902 -5.889 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.402 6.904 -4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.587 5.258 -3.945 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.208 5.152 -5.610 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.660 5.970 -5.288 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.558 7.454 -2.756 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.631 8.170 -4.097 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.159 8.917 -3.572 1.00 0.00 H new ATOM 216 N THR A 14 -8.684 9.349 -7.800 1.00 0.00 N ATOM 217 CA THR A 14 -9.017 10.255 -8.953 1.00 0.00 C ATOM 218 C THR A 14 -8.010 11.418 -9.073 1.00 0.00 C ATOM 219 O THR A 14 -7.754 11.894 -10.164 1.00 0.00 O ATOM 220 CB THR A 14 -10.446 10.774 -8.695 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.888 11.506 -9.829 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.492 11.685 -7.459 1.00 0.00 C ATOM 0 H THR A 14 -8.986 9.680 -6.884 1.00 0.00 H new ATOM 0 HA THR A 14 -8.959 9.716 -9.899 1.00 0.00 H new ATOM 0 HB THR A 14 -11.096 9.917 -8.516 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.797 11.837 -9.671 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.512 12.035 -7.303 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.162 11.127 -6.583 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.834 12.541 -7.613 1.00 0.00 H new ATOM 230 N HIS A 15 -7.436 11.885 -7.981 1.00 0.00 N ATOM 231 CA HIS A 15 -6.460 13.014 -8.079 1.00 0.00 C ATOM 232 C HIS A 15 -5.059 12.543 -7.660 1.00 0.00 C ATOM 233 O HIS A 15 -4.906 11.849 -6.673 1.00 0.00 O ATOM 234 CB HIS A 15 -6.976 14.083 -7.110 1.00 0.00 C ATOM 235 CG HIS A 15 -8.349 14.533 -7.531 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.672 14.793 -8.854 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.493 14.772 -6.811 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.964 15.169 -8.888 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.512 15.173 -7.671 1.00 0.00 N ATOM 0 H HIS A 15 -7.603 11.534 -7.038 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.379 13.396 -9.097 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.009 13.683 -6.097 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.294 14.933 -7.095 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.588 14.665 -5.741 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.493 15.435 -9.791 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.471 15.417 -7.424 1.00 0.00 H new ATOM 247 N ASP A 16 -4.032 12.918 -8.398 1.00 0.00 N ATOM 248 CA ASP A 16 -2.649 12.490 -8.028 1.00 0.00 C ATOM 249 C ASP A 16 -1.824 13.711 -7.596 1.00 0.00 C ATOM 250 O ASP A 16 -1.228 14.381 -8.419 1.00 0.00 O ATOM 251 CB ASP A 16 -2.067 11.864 -9.297 1.00 0.00 C ATOM 252 CG ASP A 16 -0.664 11.329 -9.005 1.00 0.00 C ATOM 253 OD1 ASP A 16 0.209 12.133 -8.723 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.487 10.124 -9.068 1.00 0.00 O ATOM 0 H ASP A 16 -4.098 13.498 -9.234 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.641 11.786 -7.195 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.711 11.056 -9.645 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.026 12.605 -10.095 1.00 0.00 H new ATOM 259 N SER A 17 -1.788 14.012 -6.315 1.00 0.00 N ATOM 260 CA SER A 17 -1.006 15.193 -5.841 1.00 0.00 C ATOM 261 C SER A 17 -0.262 14.843 -4.542 1.00 0.00 C ATOM 262 O SER A 17 -0.385 13.741 -4.048 1.00 0.00 O ATOM 263 CB SER A 17 -2.056 16.281 -5.593 1.00 0.00 C ATOM 264 OG SER A 17 -1.661 17.473 -6.260 1.00 0.00 O ATOM 0 H SER A 17 -2.267 13.489 -5.582 1.00 0.00 H new ATOM 0 HA SER A 17 -0.251 15.514 -6.559 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.030 15.953 -5.956 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.160 16.466 -4.524 1.00 0.00 H new ATOM 0 HG SER A 17 -2.331 18.172 -6.106 1.00 0.00 H new ATOM 270 N PRO A 18 0.491 15.789 -4.023 1.00 0.00 N ATOM 271 CA PRO A 18 1.248 15.539 -2.770 1.00 0.00 C ATOM 272 C PRO A 18 0.300 15.444 -1.557 1.00 0.00 C ATOM 273 O PRO A 18 0.592 14.746 -0.605 1.00 0.00 O ATOM 274 CB PRO A 18 2.174 16.748 -2.656 1.00 0.00 C ATOM 275 CG PRO A 18 1.499 17.829 -3.437 1.00 0.00 C ATOM 276 CD PRO A 18 0.712 17.157 -4.531 1.00 0.00 C ATOM 0 HA PRO A 18 1.792 14.595 -2.788 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.313 17.041 -1.616 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.162 16.528 -3.060 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.843 18.416 -2.795 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.233 18.517 -3.857 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.231 17.671 -4.718 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.262 17.149 -5.472 1.00 0.00 H new ATOM 284 N SER A 19 -0.832 16.126 -1.578 1.00 0.00 N ATOM 285 CA SER A 19 -1.772 16.036 -0.408 1.00 0.00 C ATOM 286 C SER A 19 -2.747 14.865 -0.608 1.00 0.00 C ATOM 287 O SER A 19 -3.004 14.112 0.311 1.00 0.00 O ATOM 288 CB SER A 19 -2.535 17.367 -0.362 1.00 0.00 C ATOM 289 OG SER A 19 -2.957 17.620 0.972 1.00 0.00 O ATOM 0 H SER A 19 -1.139 16.729 -2.341 1.00 0.00 H new ATOM 0 HA SER A 19 -1.235 15.861 0.524 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.897 18.178 -0.714 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.397 17.328 -1.027 1.00 0.00 H new ATOM 0 HG SER A 19 -3.443 18.470 1.006 1.00 0.00 H new ATOM 295 N VAL A 20 -3.290 14.698 -1.799 1.00 0.00 N ATOM 296 CA VAL A 20 -4.248 13.553 -2.029 1.00 0.00 C ATOM 297 C VAL A 20 -3.538 12.216 -1.749 1.00 0.00 C ATOM 298 O VAL A 20 -4.024 11.407 -0.981 1.00 0.00 O ATOM 299 CB VAL A 20 -4.690 13.635 -3.505 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.613 12.455 -3.847 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.438 14.954 -3.738 1.00 0.00 C ATOM 0 H VAL A 20 -3.117 15.292 -2.610 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.110 13.614 -1.365 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.809 13.592 -4.145 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.919 12.523 -4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.081 11.518 -3.685 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.495 12.486 -3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.752 15.015 -4.780 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.315 14.994 -3.092 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.779 15.791 -3.508 1.00 0.00 H new ATOM 311 N ARG A 21 -2.391 11.975 -2.359 1.00 0.00 N ATOM 312 CA ARG A 21 -1.670 10.673 -2.099 1.00 0.00 C ATOM 313 C ARG A 21 -1.377 10.539 -0.598 1.00 0.00 C ATOM 314 O ARG A 21 -1.688 9.528 0.005 1.00 0.00 O ATOM 315 CB ARG A 21 -0.356 10.723 -2.896 1.00 0.00 C ATOM 316 CG ARG A 21 -0.652 10.515 -4.382 1.00 0.00 C ATOM 317 CD ARG A 21 0.530 11.014 -5.216 1.00 0.00 C ATOM 318 NE ARG A 21 1.681 10.162 -4.805 1.00 0.00 N ATOM 319 CZ ARG A 21 2.725 10.704 -4.241 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.545 11.430 -4.949 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.948 10.521 -2.969 1.00 0.00 N ATOM 0 H ARG A 21 -1.930 12.608 -3.012 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.273 9.817 -2.404 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.138 11.683 -2.744 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.328 9.953 -2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.832 9.459 -4.583 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.559 11.051 -4.661 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.329 10.917 -6.283 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.731 12.068 -5.024 1.00 0.00 H new ATOM 0 HE ARG A 21 1.653 9.155 -4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.370 11.574 -5.944 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.361 11.854 -4.508 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.306 9.954 -2.415 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.764 10.945 -2.528 1.00 0.00 H new ATOM 335 N LYS A 22 -0.805 11.556 0.020 1.00 0.00 N ATOM 336 CA LYS A 22 -0.533 11.463 1.500 1.00 0.00 C ATOM 337 C LYS A 22 -1.868 11.296 2.240 1.00 0.00 C ATOM 338 O LYS A 22 -1.971 10.513 3.165 1.00 0.00 O ATOM 339 CB LYS A 22 0.152 12.775 1.916 1.00 0.00 C ATOM 340 CG LYS A 22 1.653 12.679 1.639 1.00 0.00 C ATOM 341 CD LYS A 22 2.391 13.750 2.445 1.00 0.00 C ATOM 342 CE LYS A 22 2.587 13.265 3.883 1.00 0.00 C ATOM 343 NZ LYS A 22 3.763 12.354 3.824 1.00 0.00 N ATOM 0 H LYS A 22 -0.520 12.428 -0.425 1.00 0.00 H new ATOM 0 HA LYS A 22 0.104 10.612 1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.277 13.612 1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.021 12.968 2.975 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.021 11.689 1.908 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.846 12.812 0.575 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.357 13.963 1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.823 14.680 2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.768 14.100 4.560 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.702 12.744 4.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.574 11.506 4.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.936 12.074 2.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.601 12.844 4.197 1.00 0.00 H new ATOM 357 N THR A 23 -2.909 12.005 1.823 1.00 0.00 N ATOM 358 CA THR A 23 -4.249 11.841 2.503 1.00 0.00 C ATOM 359 C THR A 23 -4.628 10.349 2.490 1.00 0.00 C ATOM 360 O THR A 23 -5.080 9.810 3.483 1.00 0.00 O ATOM 361 CB THR A 23 -5.260 12.668 1.681 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.902 14.041 1.742 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.673 12.491 2.246 1.00 0.00 C ATOM 0 H THR A 23 -2.888 12.677 1.056 1.00 0.00 H new ATOM 0 HA THR A 23 -4.234 12.180 3.539 1.00 0.00 H new ATOM 0 HB THR A 23 -5.243 12.323 0.647 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.002 14.161 1.373 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.377 13.080 1.657 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.954 11.439 2.201 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.695 12.829 3.282 1.00 0.00 H new ATOM 371 N HIS A 24 -4.412 9.671 1.377 1.00 0.00 N ATOM 372 CA HIS A 24 -4.728 8.202 1.329 1.00 0.00 C ATOM 373 C HIS A 24 -3.831 7.461 2.338 1.00 0.00 C ATOM 374 O HIS A 24 -4.267 6.533 2.992 1.00 0.00 O ATOM 375 CB HIS A 24 -4.414 7.726 -0.105 1.00 0.00 C ATOM 376 CG HIS A 24 -4.679 6.246 -0.211 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.936 5.731 -0.487 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.860 5.160 -0.036 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.835 4.388 -0.464 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.588 3.988 -0.191 1.00 0.00 N ATOM 0 H HIS A 24 -4.037 10.066 0.515 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.770 8.006 1.582 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.029 8.269 -0.823 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.374 7.939 -0.351 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.782 6.270 -0.673 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.805 5.209 0.189 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.661 3.716 -0.644 1.00 0.00 H new ATOM 388 N CYS A 25 -2.578 7.860 2.466 1.00 0.00 N ATOM 389 CA CYS A 25 -1.667 7.166 3.429 1.00 0.00 C ATOM 390 C CYS A 25 -1.639 7.911 4.775 1.00 0.00 C ATOM 391 O CYS A 25 -0.583 8.251 5.276 1.00 0.00 O ATOM 392 CB CYS A 25 -0.285 7.203 2.771 1.00 0.00 C ATOM 393 SG CYS A 25 0.744 5.877 3.448 1.00 0.00 S ATOM 0 H CYS A 25 -2.156 8.630 1.947 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.994 6.147 3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.382 7.087 1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.187 8.170 2.947 1.00 0.00 H new ATOM 0 HG CYS A 25 1.916 5.908 2.887 1.00 0.00 H new ATOM 399 N SER A 26 -2.788 8.161 5.370 1.00 0.00 N ATOM 400 CA SER A 26 -2.809 8.874 6.682 1.00 0.00 C ATOM 401 C SER A 26 -3.371 7.945 7.770 1.00 0.00 C ATOM 402 O SER A 26 -4.133 8.372 8.617 1.00 0.00 O ATOM 403 CB SER A 26 -3.731 10.074 6.470 1.00 0.00 C ATOM 404 OG SER A 26 -3.199 11.201 7.155 1.00 0.00 O ATOM 0 H SER A 26 -3.703 7.902 5.002 1.00 0.00 H new ATOM 0 HA SER A 26 -1.815 9.183 7.004 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.825 10.292 5.406 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.732 9.848 6.839 1.00 0.00 H new ATOM 0 HG SER A 26 -3.787 11.973 7.020 1.00 0.00 H new ATOM 410 N GLY A 27 -3.007 6.678 7.753 1.00 0.00 N ATOM 411 CA GLY A 27 -3.531 5.737 8.785 1.00 0.00 C ATOM 412 C GLY A 27 -2.412 4.798 9.249 1.00 0.00 C ATOM 413 O GLY A 27 -1.548 4.430 8.475 1.00 0.00 O ATOM 0 H GLY A 27 -2.373 6.264 7.070 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.924 6.296 9.634 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.358 5.157 8.375 1.00 0.00 H new ATOM 417 N ARG A 28 -2.429 4.385 10.501 1.00 0.00 N ATOM 418 CA ARG A 28 -1.362 3.442 10.987 1.00 0.00 C ATOM 419 C ARG A 28 -1.670 1.988 10.561 1.00 0.00 C ATOM 420 O ARG A 28 -0.826 1.121 10.695 1.00 0.00 O ATOM 421 CB ARG A 28 -1.346 3.553 12.519 1.00 0.00 C ATOM 422 CG ARG A 28 -0.190 2.721 13.079 1.00 0.00 C ATOM 423 CD ARG A 28 0.031 3.079 14.550 1.00 0.00 C ATOM 424 NE ARG A 28 1.243 2.312 14.952 1.00 0.00 N ATOM 425 CZ ARG A 28 1.120 1.119 15.467 1.00 0.00 C ATOM 426 NH1 ARG A 28 0.495 0.959 16.601 1.00 0.00 N ATOM 427 NH2 ARG A 28 1.621 0.086 14.846 1.00 0.00 N ATOM 0 H ARG A 28 -3.124 4.655 11.197 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.395 3.702 10.557 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.236 4.596 12.818 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.293 3.202 12.930 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.412 1.658 12.982 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.719 2.910 12.507 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.181 4.151 14.678 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.831 2.803 15.158 1.00 0.00 H new ATOM 0 HE ARG A 28 2.169 2.719 14.825 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.102 1.766 17.085 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.399 0.027 17.003 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.108 0.211 13.959 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.525 -0.847 15.248 1.00 0.00 H new ATOM 441 N LYS A 29 -2.858 1.701 10.044 1.00 0.00 N ATOM 442 CA LYS A 29 -3.166 0.292 9.619 1.00 0.00 C ATOM 443 C LYS A 29 -2.791 0.053 8.140 1.00 0.00 C ATOM 444 O LYS A 29 -2.646 -1.082 7.730 1.00 0.00 O ATOM 445 CB LYS A 29 -4.676 0.101 9.822 1.00 0.00 C ATOM 446 CG LYS A 29 -4.946 -0.330 11.265 1.00 0.00 C ATOM 447 CD LYS A 29 -6.363 0.084 11.666 1.00 0.00 C ATOM 448 CE LYS A 29 -6.529 -0.063 13.180 1.00 0.00 C ATOM 449 NZ LYS A 29 -6.296 1.304 13.726 1.00 0.00 N ATOM 0 H LYS A 29 -3.611 2.374 9.903 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.586 -0.420 10.206 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.203 1.030 9.604 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.055 -0.651 9.130 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.831 -1.410 11.361 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.219 0.129 11.935 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.550 1.116 11.368 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.095 -0.536 11.147 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.525 -0.426 13.435 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.815 -0.778 13.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.393 1.285 14.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.338 1.620 13.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.995 1.962 13.325 1.00 0.00 H new ATOM 463 N HIS A 30 -2.639 1.094 7.325 1.00 0.00 N ATOM 464 CA HIS A 30 -2.276 0.868 5.869 1.00 0.00 C ATOM 465 C HIS A 30 -1.090 -0.108 5.743 1.00 0.00 C ATOM 466 O HIS A 30 -1.085 -0.966 4.879 1.00 0.00 O ATOM 467 CB HIS A 30 -1.881 2.237 5.292 1.00 0.00 C ATOM 468 CG HIS A 30 -1.943 2.181 3.789 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.812 2.021 3.005 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.996 2.254 2.915 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.210 2.003 1.719 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.534 2.141 1.607 1.00 0.00 N ATOM 0 H HIS A 30 -2.748 2.070 7.600 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.119 0.433 5.331 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.553 3.010 5.666 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.875 2.504 5.616 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.147 1.933 3.341 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.030 2.380 3.199 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.540 1.891 0.879 1.00 0.00 H new ATOM 480 N LYS A 31 -0.095 0.001 6.604 1.00 0.00 N ATOM 481 CA LYS A 31 1.066 -0.955 6.513 1.00 0.00 C ATOM 482 C LYS A 31 0.560 -2.373 6.800 1.00 0.00 C ATOM 483 O LYS A 31 0.765 -3.277 6.010 1.00 0.00 O ATOM 484 CB LYS A 31 2.092 -0.524 7.574 1.00 0.00 C ATOM 485 CG LYS A 31 3.505 -0.819 7.066 1.00 0.00 C ATOM 486 CD LYS A 31 4.461 -0.944 8.256 1.00 0.00 C ATOM 487 CE LYS A 31 4.612 -2.418 8.639 1.00 0.00 C ATOM 488 NZ LYS A 31 5.751 -2.914 7.816 1.00 0.00 N ATOM 0 H LYS A 31 -0.036 0.694 7.350 1.00 0.00 H new ATOM 0 HA LYS A 31 1.523 -0.944 5.524 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.985 0.540 7.788 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.911 -1.056 8.508 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.509 -1.741 6.485 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.838 -0.022 6.401 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.433 -0.523 8.000 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.080 -0.375 9.104 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.816 -2.530 9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.700 -2.976 8.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.917 -3.920 8.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.526 -2.800 6.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.607 -2.369 8.043 1.00 0.00 H new ATOM 502 N GLU A 32 -0.126 -2.576 7.910 1.00 0.00 N ATOM 503 CA GLU A 32 -0.668 -3.951 8.205 1.00 0.00 C ATOM 504 C GLU A 32 -1.652 -4.350 7.093 1.00 0.00 C ATOM 505 O GLU A 32 -1.676 -5.487 6.661 1.00 0.00 O ATOM 506 CB GLU A 32 -1.396 -3.865 9.556 1.00 0.00 C ATOM 507 CG GLU A 32 -0.392 -4.065 10.692 1.00 0.00 C ATOM 508 CD GLU A 32 -0.814 -3.231 11.903 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.799 -3.586 12.528 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.147 -2.248 12.182 1.00 0.00 O ATOM 0 H GLU A 32 -0.331 -1.864 8.611 1.00 0.00 H new ATOM 0 HA GLU A 32 0.126 -4.697 8.247 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.886 -2.896 9.656 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.177 -4.624 9.609 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.341 -5.119 10.964 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.605 -3.771 10.365 1.00 0.00 H new ATOM 517 N ASN A 33 -2.456 -3.416 6.610 1.00 0.00 N ATOM 518 CA ASN A 33 -3.427 -3.755 5.505 1.00 0.00 C ATOM 519 C ASN A 33 -2.672 -4.360 4.306 1.00 0.00 C ATOM 520 O ASN A 33 -3.159 -5.275 3.668 1.00 0.00 O ATOM 521 CB ASN A 33 -4.100 -2.435 5.091 1.00 0.00 C ATOM 522 CG ASN A 33 -5.226 -2.103 6.079 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.143 -2.448 7.242 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.283 -1.445 5.671 1.00 0.00 N ATOM 0 H ASN A 33 -2.481 -2.447 6.929 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.164 -4.486 5.839 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.366 -1.629 5.076 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.501 -2.520 4.081 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.031 -1.224 6.328 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.357 -1.153 4.696 1.00 0.00 H new ATOM 531 N VAL A 34 -1.485 -3.867 3.997 1.00 0.00 N ATOM 532 CA VAL A 34 -0.717 -4.447 2.832 1.00 0.00 C ATOM 533 C VAL A 34 -0.493 -5.956 3.054 1.00 0.00 C ATOM 534 O VAL A 34 -0.557 -6.733 2.118 1.00 0.00 O ATOM 535 CB VAL A 34 0.622 -3.681 2.765 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.572 -4.341 1.753 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.343 -2.240 2.329 1.00 0.00 C ATOM 0 H VAL A 34 -1.022 -3.103 4.490 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.260 -4.340 1.893 1.00 0.00 H new ATOM 0 HB VAL A 34 1.093 -3.698 3.748 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.510 -3.787 1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.768 -5.370 2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.112 -4.335 0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.281 -1.687 2.278 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.131 -2.242 1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.320 -1.763 3.051 1.00 0.00 H new ATOM 547 N LYS A 35 -0.242 -6.388 4.279 1.00 0.00 N ATOM 548 CA LYS A 35 -0.033 -7.866 4.522 1.00 0.00 C ATOM 549 C LYS A 35 -1.232 -8.657 3.976 1.00 0.00 C ATOM 550 O LYS A 35 -1.064 -9.694 3.364 1.00 0.00 O ATOM 551 CB LYS A 35 0.079 -8.056 6.044 1.00 0.00 C ATOM 552 CG LYS A 35 0.894 -9.315 6.343 1.00 0.00 C ATOM 553 CD LYS A 35 0.647 -9.750 7.789 1.00 0.00 C ATOM 554 CE LYS A 35 1.853 -10.543 8.298 1.00 0.00 C ATOM 555 NZ LYS A 35 1.630 -10.685 9.763 1.00 0.00 N ATOM 0 H LYS A 35 -0.174 -5.795 5.106 1.00 0.00 H new ATOM 0 HA LYS A 35 0.865 -8.226 4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.556 -7.186 6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.914 -8.140 6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.612 -10.115 5.658 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.955 -9.120 6.187 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.481 -8.876 8.419 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.254 -10.361 7.847 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.919 -11.517 7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.786 -10.019 8.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.417 -11.219 10.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.579 -9.742 10.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.738 -11.193 9.931 1.00 0.00 H new ATOM 569 N ASP A 36 -2.438 -8.164 4.173 1.00 0.00 N ATOM 570 CA ASP A 36 -3.638 -8.897 3.633 1.00 0.00 C ATOM 571 C ASP A 36 -3.525 -9.058 2.102 1.00 0.00 C ATOM 572 O ASP A 36 -4.061 -9.997 1.543 1.00 0.00 O ATOM 573 CB ASP A 36 -4.872 -8.049 3.982 1.00 0.00 C ATOM 574 CG ASP A 36 -6.139 -8.788 3.548 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.303 -8.994 2.357 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.925 -9.134 4.415 1.00 0.00 O ATOM 0 H ASP A 36 -2.642 -7.300 4.676 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.710 -9.894 4.067 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.901 -7.854 5.054 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.814 -7.081 3.484 1.00 0.00 H new ATOM 581 N TYR A 37 -2.837 -8.158 1.413 1.00 0.00 N ATOM 582 CA TYR A 37 -2.720 -8.306 -0.083 1.00 0.00 C ATOM 583 C TYR A 37 -1.798 -9.486 -0.426 1.00 0.00 C ATOM 584 O TYR A 37 -2.175 -10.367 -1.175 1.00 0.00 O ATOM 585 CB TYR A 37 -2.125 -6.993 -0.614 1.00 0.00 C ATOM 586 CG TYR A 37 -2.132 -7.013 -2.123 1.00 0.00 C ATOM 587 CD1 TYR A 37 -3.187 -6.418 -2.826 1.00 0.00 C ATOM 588 CD2 TYR A 37 -1.084 -7.625 -2.822 1.00 0.00 C ATOM 589 CE1 TYR A 37 -3.193 -6.436 -4.225 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.091 -7.643 -4.221 1.00 0.00 C ATOM 591 CZ TYR A 37 -2.147 -7.049 -4.923 1.00 0.00 C ATOM 592 OH TYR A 37 -2.153 -7.067 -6.304 1.00 0.00 O ATOM 0 H TYR A 37 -2.364 -7.348 1.813 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.692 -8.503 -0.535 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.703 -6.145 -0.248 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.107 -6.867 -0.246 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.996 -5.945 -2.288 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -0.270 -8.083 -2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.006 -5.976 -4.767 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.282 -8.115 -4.759 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.353 -7.531 -6.629 1.00 0.00 H new ATOM 602 N TYR A 38 -0.595 -9.519 0.116 1.00 0.00 N ATOM 603 CA TYR A 38 0.327 -10.664 -0.193 1.00 0.00 C ATOM 604 C TYR A 38 0.324 -11.709 0.946 1.00 0.00 C ATOM 605 O TYR A 38 1.325 -12.348 1.204 1.00 0.00 O ATOM 606 CB TYR A 38 1.728 -10.047 -0.425 1.00 0.00 C ATOM 607 CG TYR A 38 2.372 -9.571 0.866 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.202 -10.433 1.596 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.160 -8.262 1.321 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.811 -9.992 2.775 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.767 -7.822 2.501 1.00 0.00 C ATOM 612 CZ TYR A 38 3.592 -8.687 3.229 1.00 0.00 C ATOM 613 OH TYR A 38 4.193 -8.250 4.392 1.00 0.00 O ATOM 0 H TYR A 38 -0.219 -8.813 0.749 1.00 0.00 H new ATOM 0 HA TYR A 38 0.003 -11.207 -1.081 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.374 -10.786 -0.899 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.643 -9.208 -1.116 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.372 -11.441 1.247 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.526 -7.592 0.759 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.450 -10.659 3.335 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.599 -6.814 2.851 1.00 0.00 H new ATOM 0 HH TYR A 38 3.937 -7.320 4.563 1.00 0.00 H new ATOM 623 N GLN A 39 -0.799 -11.912 1.614 1.00 0.00 N ATOM 624 CA GLN A 39 -0.836 -12.940 2.714 1.00 0.00 C ATOM 625 C GLN A 39 -1.030 -14.344 2.120 1.00 0.00 C ATOM 626 O GLN A 39 -0.452 -15.303 2.595 1.00 0.00 O ATOM 627 CB GLN A 39 -2.025 -12.573 3.619 1.00 0.00 C ATOM 628 CG GLN A 39 -1.623 -12.733 5.088 1.00 0.00 C ATOM 629 CD GLN A 39 -2.634 -12.001 5.978 1.00 0.00 C ATOM 630 OE1 GLN A 39 -2.337 -10.949 6.508 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.827 -12.511 6.170 1.00 0.00 N ATOM 0 H GLN A 39 -1.676 -11.418 1.447 1.00 0.00 H new ATOM 0 HA GLN A 39 0.097 -12.948 3.278 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.338 -11.547 3.427 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.878 -13.213 3.393 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.587 -13.790 5.353 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.623 -12.330 5.248 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.081 -13.394 5.727 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.500 -12.025 6.762 1.00 0.00 H new ATOM 640 N LYS A 40 -1.825 -14.474 1.076 1.00 0.00 N ATOM 641 CA LYS A 40 -2.029 -15.827 0.457 1.00 0.00 C ATOM 642 C LYS A 40 -1.161 -15.999 -0.809 1.00 0.00 C ATOM 643 O LYS A 40 -1.449 -16.838 -1.642 1.00 0.00 O ATOM 644 CB LYS A 40 -3.509 -15.881 0.081 1.00 0.00 C ATOM 645 CG LYS A 40 -4.041 -17.300 0.289 1.00 0.00 C ATOM 646 CD LYS A 40 -5.538 -17.335 -0.029 1.00 0.00 C ATOM 647 CE LYS A 40 -5.737 -17.446 -1.541 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.475 -18.878 -1.860 1.00 0.00 N ATOM 0 H LYS A 40 -2.335 -13.710 0.632 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.744 -16.622 1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.075 -15.177 0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.641 -15.581 -0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.505 -17.999 -0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.869 -17.617 1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.007 -18.181 0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.021 -16.433 0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.748 -17.156 -1.828 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.052 -16.790 -2.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.751 -18.941 -2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.138 -19.368 -1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.353 -19.326 -2.192 1.00 0.00 H new ATOM 662 N TRP A 41 -0.104 -15.225 -0.966 1.00 0.00 N ATOM 663 CA TRP A 41 0.760 -15.374 -2.184 1.00 0.00 C ATOM 664 C TRP A 41 2.044 -16.142 -1.826 1.00 0.00 C ATOM 665 O TRP A 41 2.414 -17.081 -2.506 1.00 0.00 O ATOM 666 CB TRP A 41 1.089 -13.942 -2.636 1.00 0.00 C ATOM 667 CG TRP A 41 1.768 -13.948 -3.978 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.579 -14.868 -4.956 1.00 0.00 C ATOM 669 CD2 TRP A 41 2.735 -12.992 -4.504 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.371 -14.539 -6.040 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.101 -13.390 -5.811 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.325 -11.828 -3.976 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.019 -12.661 -6.569 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.249 -11.092 -4.736 1.00 0.00 C ATOM 675 CH2 TRP A 41 4.596 -11.508 -6.029 1.00 0.00 C ATOM 0 H TRP A 41 0.193 -14.504 -0.308 1.00 0.00 H new ATOM 0 HA TRP A 41 0.261 -15.934 -2.975 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.173 -13.353 -2.689 1.00 0.00 H new ATOM 0 HB3 TRP A 41 1.734 -13.462 -1.899 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.917 -15.719 -4.897 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.411 -15.080 -6.904 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.066 -11.499 -2.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.281 -12.985 -7.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.695 -10.200 -4.322 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.308 -10.938 -6.607 1.00 0.00 H new ATOM 686 N MET A 42 2.723 -15.758 -0.763 1.00 0.00 N ATOM 687 CA MET A 42 3.974 -16.478 -0.372 1.00 0.00 C ATOM 688 C MET A 42 3.870 -16.960 1.085 1.00 0.00 C ATOM 689 O MET A 42 3.981 -18.141 1.358 1.00 0.00 O ATOM 690 CB MET A 42 5.094 -15.442 -0.521 1.00 0.00 C ATOM 691 CG MET A 42 5.939 -15.770 -1.759 1.00 0.00 C ATOM 692 SD MET A 42 6.413 -14.241 -2.605 1.00 0.00 S ATOM 693 CE MET A 42 5.311 -14.421 -4.030 1.00 0.00 C ATOM 0 H MET A 42 2.462 -14.981 -0.156 1.00 0.00 H new ATOM 0 HA MET A 42 4.155 -17.360 -0.987 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.669 -14.443 -0.613 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.722 -15.440 0.370 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.830 -16.324 -1.465 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.374 -16.410 -2.436 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.426 -13.561 -4.690 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.564 -15.332 -4.573 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.278 -14.479 -3.686 1.00 0.00 H new ATOM 703 N GLU A 43 3.659 -16.061 2.031 1.00 0.00 N ATOM 704 CA GLU A 43 3.549 -16.475 3.469 1.00 0.00 C ATOM 705 C GLU A 43 4.777 -17.296 3.897 1.00 0.00 C ATOM 706 O GLU A 43 4.657 -18.251 4.641 1.00 0.00 O ATOM 707 CB GLU A 43 2.277 -17.326 3.555 1.00 0.00 C ATOM 708 CG GLU A 43 1.705 -17.250 4.971 1.00 0.00 C ATOM 709 CD GLU A 43 0.957 -18.546 5.291 1.00 0.00 C ATOM 710 OE1 GLU A 43 1.543 -19.400 5.936 1.00 0.00 O ATOM 711 OE2 GLU A 43 -0.187 -18.662 4.886 1.00 0.00 O ATOM 0 H GLU A 43 3.559 -15.060 1.864 1.00 0.00 H new ATOM 0 HA GLU A 43 3.504 -15.611 4.132 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.540 -16.971 2.835 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.501 -18.361 3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.508 -17.094 5.691 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.031 -16.398 5.057 1.00 0.00 H new ATOM 718 N GLU A 44 5.958 -16.933 3.438 1.00 0.00 N ATOM 719 CA GLU A 44 7.182 -17.699 3.829 1.00 0.00 C ATOM 720 C GLU A 44 8.386 -16.750 3.946 1.00 0.00 C ATOM 721 O GLU A 44 8.968 -16.612 5.005 1.00 0.00 O ATOM 722 CB GLU A 44 7.397 -18.710 2.697 1.00 0.00 C ATOM 723 CG GLU A 44 7.742 -20.080 3.288 1.00 0.00 C ATOM 724 CD GLU A 44 6.477 -20.726 3.855 1.00 0.00 C ATOM 725 OE1 GLU A 44 6.043 -20.304 4.914 1.00 0.00 O ATOM 726 OE2 GLU A 44 5.963 -21.633 3.220 1.00 0.00 O ATOM 0 H GLU A 44 6.122 -16.143 2.813 1.00 0.00 H new ATOM 0 HA GLU A 44 7.072 -18.191 4.796 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.498 -18.783 2.086 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.201 -18.373 2.043 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.177 -20.720 2.520 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.490 -19.971 4.073 1.00 0.00 H new ATOM 733 N GLN A 45 8.765 -16.091 2.868 1.00 0.00 N ATOM 734 CA GLN A 45 9.929 -15.153 2.932 1.00 0.00 C ATOM 735 C GLN A 45 9.769 -14.026 1.897 1.00 0.00 C ATOM 736 O GLN A 45 10.425 -14.024 0.872 1.00 0.00 O ATOM 737 CB GLN A 45 11.150 -16.016 2.609 1.00 0.00 C ATOM 738 CG GLN A 45 12.345 -15.541 3.439 1.00 0.00 C ATOM 739 CD GLN A 45 13.644 -16.064 2.813 1.00 0.00 C ATOM 740 OE1 GLN A 45 13.728 -16.214 1.610 1.00 0.00 O ATOM 741 NE2 GLN A 45 14.669 -16.350 3.578 1.00 0.00 N ATOM 0 H GLN A 45 8.318 -16.165 1.954 1.00 0.00 H new ATOM 0 HA GLN A 45 10.017 -14.671 3.906 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.936 -17.063 2.826 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.383 -15.952 1.546 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.362 -14.452 3.481 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.254 -15.898 4.465 1.00 0.00 H new ATOM 0 HE21 GLN A 45 14.602 -16.225 4.588 1.00 0.00 H new ATOM 0 HE22 GLN A 45 15.534 -16.697 3.163 1.00 0.00 H new ATOM 750 N ALA A 46 8.898 -13.070 2.152 1.00 0.00 N ATOM 751 CA ALA A 46 8.703 -11.955 1.176 1.00 0.00 C ATOM 752 C ALA A 46 8.405 -10.641 1.914 1.00 0.00 C ATOM 753 O ALA A 46 7.295 -10.143 1.878 1.00 0.00 O ATOM 754 CB ALA A 46 7.506 -12.381 0.325 1.00 0.00 C ATOM 0 H ALA A 46 8.320 -13.019 2.991 1.00 0.00 H new ATOM 0 HA ALA A 46 9.592 -11.777 0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.297 -11.613 -0.419 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.733 -13.321 -0.178 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.633 -12.513 0.965 1.00 0.00 H new ATOM 760 N GLN A 47 9.389 -10.068 2.575 1.00 0.00 N ATOM 761 CA GLN A 47 9.152 -8.781 3.297 1.00 0.00 C ATOM 762 C GLN A 47 10.130 -7.694 2.808 1.00 0.00 C ATOM 763 O GLN A 47 10.519 -6.826 3.566 1.00 0.00 O ATOM 764 CB GLN A 47 9.393 -9.099 4.773 1.00 0.00 C ATOM 765 CG GLN A 47 8.318 -8.421 5.625 1.00 0.00 C ATOM 766 CD GLN A 47 8.693 -8.529 7.108 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.999 -9.169 7.873 1.00 0.00 O ATOM 768 NE2 GLN A 47 9.768 -7.928 7.556 1.00 0.00 N ATOM 0 H GLN A 47 10.338 -10.436 2.643 1.00 0.00 H new ATOM 0 HA GLN A 47 8.147 -8.396 3.122 1.00 0.00 H new ATOM 0 HB2 GLN A 47 9.371 -10.177 4.932 1.00 0.00 H new ATOM 0 HB3 GLN A 47 10.382 -8.753 5.074 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.220 -7.374 5.340 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.350 -8.891 5.449 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.354 -7.389 6.918 1.00 0.00 H new ATOM 0 HE22 GLN A 47 10.018 -7.999 8.542 1.00 0.00 H new ATOM 777 N SER A 48 10.522 -7.724 1.547 1.00 0.00 N ATOM 778 CA SER A 48 11.460 -6.674 1.030 1.00 0.00 C ATOM 779 C SER A 48 10.682 -5.660 0.175 1.00 0.00 C ATOM 780 O SER A 48 10.815 -4.464 0.357 1.00 0.00 O ATOM 781 CB SER A 48 12.490 -7.420 0.175 1.00 0.00 C ATOM 782 OG SER A 48 13.777 -6.860 0.396 1.00 0.00 O ATOM 0 H SER A 48 10.234 -8.424 0.864 1.00 0.00 H new ATOM 0 HA SER A 48 11.941 -6.121 1.837 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.493 -8.480 0.431 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.225 -7.347 -0.880 1.00 0.00 H new ATOM 0 HG SER A 48 14.439 -7.336 -0.148 1.00 0.00 H new ATOM 788 N LEU A 49 9.861 -6.124 -0.749 1.00 0.00 N ATOM 789 CA LEU A 49 9.068 -5.164 -1.599 1.00 0.00 C ATOM 790 C LEU A 49 8.133 -4.283 -0.737 1.00 0.00 C ATOM 791 O LEU A 49 7.722 -3.224 -1.174 1.00 0.00 O ATOM 792 CB LEU A 49 8.243 -6.017 -2.587 1.00 0.00 C ATOM 793 CG LEU A 49 7.269 -6.934 -1.820 1.00 0.00 C ATOM 794 CD1 LEU A 49 5.857 -6.782 -2.392 1.00 0.00 C ATOM 795 CD2 LEU A 49 7.714 -8.398 -1.956 1.00 0.00 C ATOM 0 H LEU A 49 9.707 -7.112 -0.949 1.00 0.00 H new ATOM 0 HA LEU A 49 9.739 -4.485 -2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.686 -5.367 -3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.911 -6.619 -3.203 1.00 0.00 H new ATOM 0 HG LEU A 49 7.270 -6.650 -0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.172 -7.432 -1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.533 -5.746 -2.291 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.860 -7.060 -3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.022 -9.041 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.720 -8.680 -3.009 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.716 -8.513 -1.544 1.00 0.00 H new ATOM 807 N ILE A 50 7.789 -4.693 0.475 1.00 0.00 N ATOM 808 CA ILE A 50 6.882 -3.838 1.319 1.00 0.00 C ATOM 809 C ILE A 50 7.692 -2.718 1.993 1.00 0.00 C ATOM 810 O ILE A 50 7.237 -1.593 2.078 1.00 0.00 O ATOM 811 CB ILE A 50 6.272 -4.770 2.382 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.530 -5.928 1.695 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.301 -3.982 3.266 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.391 -5.393 0.817 1.00 0.00 C ATOM 0 H ILE A 50 8.093 -5.566 0.906 1.00 0.00 H new ATOM 0 HA ILE A 50 6.105 -3.366 0.717 1.00 0.00 H new ATOM 0 HB ILE A 50 7.071 -5.176 3.003 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.227 -6.503 1.086 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.129 -6.607 2.447 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.872 -4.646 4.017 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.836 -3.172 3.761 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.503 -3.567 2.650 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.877 -6.227 0.339 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.685 -4.838 1.435 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.800 -4.733 0.052 1.00 0.00 H new ATOM 826 N ASP A 51 8.887 -3.009 2.468 1.00 0.00 N ATOM 827 CA ASP A 51 9.706 -1.933 3.129 1.00 0.00 C ATOM 828 C ASP A 51 10.395 -1.070 2.061 1.00 0.00 C ATOM 829 O ASP A 51 10.455 0.139 2.184 1.00 0.00 O ATOM 830 CB ASP A 51 10.754 -2.649 3.996 1.00 0.00 C ATOM 831 CG ASP A 51 11.050 -1.807 5.239 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.633 -2.206 6.313 1.00 0.00 O ATOM 833 OD2 ASP A 51 11.690 -0.778 5.094 1.00 0.00 O ATOM 0 H ASP A 51 9.325 -3.929 2.428 1.00 0.00 H new ATOM 0 HA ASP A 51 9.083 -1.275 3.735 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.388 -3.633 4.289 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.668 -2.806 3.424 1.00 0.00 H new ATOM 838 N LYS A 52 10.912 -1.677 1.009 1.00 0.00 N ATOM 839 CA LYS A 52 11.592 -0.861 -0.064 1.00 0.00 C ATOM 840 C LYS A 52 10.618 0.179 -0.652 1.00 0.00 C ATOM 841 O LYS A 52 11.027 1.261 -1.031 1.00 0.00 O ATOM 842 CB LYS A 52 12.033 -1.846 -1.158 1.00 0.00 C ATOM 843 CG LYS A 52 13.192 -1.240 -1.952 1.00 0.00 C ATOM 844 CD LYS A 52 13.901 -2.341 -2.746 1.00 0.00 C ATOM 845 CE LYS A 52 15.066 -2.901 -1.923 1.00 0.00 C ATOM 846 NZ LYS A 52 14.599 -4.234 -1.449 1.00 0.00 N ATOM 0 H LYS A 52 10.894 -2.684 0.847 1.00 0.00 H new ATOM 0 HA LYS A 52 12.444 -0.318 0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.340 -2.791 -0.709 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.198 -2.065 -1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.820 -0.471 -2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.896 -0.755 -1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.198 -3.138 -2.989 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.269 -1.942 -3.691 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.969 -2.991 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.308 -2.247 -1.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.833 -4.346 -0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.569 -4.306 -1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.069 -4.982 -1.998 1.00 0.00 H new ATOM 860 N THR A 53 9.335 -0.130 -0.735 1.00 0.00 N ATOM 861 CA THR A 53 8.363 0.866 -1.305 1.00 0.00 C ATOM 862 C THR A 53 7.792 1.759 -0.191 1.00 0.00 C ATOM 863 O THR A 53 7.597 2.944 -0.388 1.00 0.00 O ATOM 864 CB THR A 53 7.243 0.044 -1.964 1.00 0.00 C ATOM 865 OG1 THR A 53 7.804 -0.820 -2.942 1.00 0.00 O ATOM 866 CG2 THR A 53 6.238 0.986 -2.629 1.00 0.00 C ATOM 0 H THR A 53 8.927 -1.016 -0.437 1.00 0.00 H new ATOM 0 HA THR A 53 8.847 1.524 -2.026 1.00 0.00 H new ATOM 0 HB THR A 53 6.733 -0.549 -1.204 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.898 -1.721 -2.567 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.445 0.401 -3.095 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.807 1.648 -1.878 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.745 1.581 -3.389 1.00 0.00 H new ATOM 874 N THR A 54 7.523 1.209 0.979 1.00 0.00 N ATOM 875 CA THR A 54 6.965 2.064 2.090 1.00 0.00 C ATOM 876 C THR A 54 8.032 3.049 2.595 1.00 0.00 C ATOM 877 O THR A 54 7.723 4.179 2.923 1.00 0.00 O ATOM 878 CB THR A 54 6.549 1.109 3.220 1.00 0.00 C ATOM 879 OG1 THR A 54 7.636 0.253 3.539 1.00 0.00 O ATOM 880 CG2 THR A 54 5.351 0.271 2.771 1.00 0.00 C ATOM 0 H THR A 54 7.662 0.225 1.210 1.00 0.00 H new ATOM 0 HA THR A 54 6.116 2.650 1.739 1.00 0.00 H new ATOM 0 HB THR A 54 6.272 1.689 4.101 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.368 -0.680 3.403 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.058 -0.405 3.574 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.517 0.929 2.529 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.623 -0.309 1.889 1.00 0.00 H new ATOM 888 N ALA A 55 9.285 2.639 2.663 1.00 0.00 N ATOM 889 CA ALA A 55 10.351 3.584 3.154 1.00 0.00 C ATOM 890 C ALA A 55 10.653 4.641 2.079 1.00 0.00 C ATOM 891 O ALA A 55 10.831 5.805 2.387 1.00 0.00 O ATOM 892 CB ALA A 55 11.603 2.737 3.432 1.00 0.00 C ATOM 0 H ALA A 55 9.611 1.708 2.405 1.00 0.00 H new ATOM 0 HA ALA A 55 10.027 4.107 4.054 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.406 3.381 3.791 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.374 1.986 4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.919 2.242 2.514 1.00 0.00 H new ATOM 898 N ALA A 56 10.708 4.253 0.820 1.00 0.00 N ATOM 899 CA ALA A 56 10.992 5.258 -0.262 1.00 0.00 C ATOM 900 C ALA A 56 9.682 5.751 -0.900 1.00 0.00 C ATOM 901 O ALA A 56 9.538 5.752 -2.109 1.00 0.00 O ATOM 902 CB ALA A 56 11.840 4.527 -1.299 1.00 0.00 C ATOM 0 H ALA A 56 10.570 3.295 0.499 1.00 0.00 H new ATOM 0 HA ALA A 56 11.505 6.134 0.135 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.081 5.207 -2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.762 4.177 -0.834 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.284 3.675 -1.689 1.00 0.00 H new ATOM 908 N PHE A 57 8.728 6.172 -0.102 1.00 0.00 N ATOM 909 CA PHE A 57 7.431 6.667 -0.679 1.00 0.00 C ATOM 910 C PHE A 57 7.480 8.191 -0.873 1.00 0.00 C ATOM 911 O PHE A 57 6.981 8.705 -1.856 1.00 0.00 O ATOM 912 CB PHE A 57 6.342 6.291 0.336 1.00 0.00 C ATOM 913 CG PHE A 57 4.985 6.401 -0.319 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.625 5.511 -1.338 1.00 0.00 C ATOM 915 CD2 PHE A 57 4.087 7.394 0.094 1.00 0.00 C ATOM 916 CE1 PHE A 57 3.368 5.613 -1.945 1.00 0.00 C ATOM 917 CE2 PHE A 57 2.830 7.495 -0.514 1.00 0.00 C ATOM 918 CZ PHE A 57 2.470 6.604 -1.532 1.00 0.00 C ATOM 0 H PHE A 57 8.788 6.195 0.916 1.00 0.00 H new ATOM 0 HA PHE A 57 7.234 6.224 -1.655 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.502 5.275 0.698 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.394 6.950 1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.317 4.746 -1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.364 8.081 0.880 1.00 0.00 H new ATOM 0 HE1 PHE A 57 3.091 4.927 -2.732 1.00 0.00 H new ATOM 0 HE2 PHE A 57 2.137 8.261 -0.197 1.00 0.00 H new ATOM 0 HZ PHE A 57 1.499 6.681 -1.999 1.00 0.00 H new ATOM 928 N GLN A 58 8.073 8.920 0.053 1.00 0.00 N ATOM 929 CA GLN A 58 8.139 10.406 -0.097 1.00 0.00 C ATOM 930 C GLN A 58 9.600 10.865 -0.239 1.00 0.00 C ATOM 931 O GLN A 58 9.967 11.464 -1.232 1.00 0.00 O ATOM 932 CB GLN A 58 7.525 10.963 1.190 1.00 0.00 C ATOM 933 CG GLN A 58 6.660 12.182 0.860 1.00 0.00 C ATOM 934 CD GLN A 58 7.540 13.437 0.810 1.00 0.00 C ATOM 935 OE1 GLN A 58 8.713 13.353 0.505 1.00 0.00 O ATOM 936 NE2 GLN A 58 7.025 14.608 1.097 1.00 0.00 N ATOM 0 H GLN A 58 8.509 8.548 0.897 1.00 0.00 H new ATOM 0 HA GLN A 58 7.611 10.753 -0.985 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.922 10.198 1.678 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.313 11.242 1.890 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.160 12.037 -0.098 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.880 12.302 1.612 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.041 14.683 1.354 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.609 15.444 1.064 1.00 0.00 H new ATOM 945 N GLN A 59 10.437 10.592 0.742 1.00 0.00 N ATOM 946 CA GLN A 59 11.865 11.023 0.646 1.00 0.00 C ATOM 947 C GLN A 59 12.799 9.895 1.116 1.00 0.00 C ATOM 948 O GLN A 59 13.643 9.438 0.368 1.00 0.00 O ATOM 949 CB GLN A 59 11.977 12.236 1.570 1.00 0.00 C ATOM 950 CG GLN A 59 13.013 13.213 1.010 1.00 0.00 C ATOM 951 CD GLN A 59 13.625 14.025 2.158 1.00 0.00 C ATOM 952 OE1 GLN A 59 13.829 13.505 3.237 1.00 0.00 O ATOM 953 NE2 GLN A 59 13.929 15.286 1.977 1.00 0.00 N ATOM 0 H GLN A 59 10.190 10.093 1.597 1.00 0.00 H new ATOM 0 HA GLN A 59 12.154 11.263 -0.377 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.009 12.728 1.659 1.00 0.00 H new ATOM 0 HB3 GLN A 59 12.266 11.918 2.571 1.00 0.00 H new ATOM 0 HG2 GLN A 59 13.794 12.667 0.480 1.00 0.00 H new ATOM 0 HG3 GLN A 59 12.545 13.881 0.287 1.00 0.00 H new ATOM 0 HE21 GLN A 59 13.760 15.727 1.073 1.00 0.00 H new ATOM 0 HE22 GLN A 59 14.335 15.827 2.740 1.00 0.00 H new ATOM 962 N GLY A 60 12.661 9.440 2.347 1.00 0.00 N ATOM 963 CA GLY A 60 13.549 8.345 2.845 1.00 0.00 C ATOM 964 C GLY A 60 15.012 8.815 2.814 1.00 0.00 C ATOM 965 O GLY A 60 15.734 8.531 1.877 1.00 0.00 O ATOM 0 H GLY A 60 11.974 9.781 3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.267 8.067 3.861 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.429 7.456 2.226 1.00 0.00 H new ATOM 969 N LYS A 61 15.458 9.529 3.828 1.00 0.00 N ATOM 970 CA LYS A 61 16.873 10.008 3.841 1.00 0.00 C ATOM 971 C LYS A 61 17.533 9.673 5.181 1.00 0.00 C ATOM 972 O LYS A 61 18.208 8.658 5.249 1.00 0.00 O ATOM 973 CB LYS A 61 16.779 11.524 3.654 1.00 0.00 C ATOM 974 CG LYS A 61 18.117 12.061 3.140 1.00 0.00 C ATOM 975 CD LYS A 61 17.866 13.214 2.165 1.00 0.00 C ATOM 976 CE LYS A 61 17.651 14.510 2.949 1.00 0.00 C ATOM 977 NZ LYS A 61 19.022 15.025 3.224 1.00 0.00 N ATOM 978 OXT LYS A 61 17.354 10.435 6.116 1.00 0.00 O ATOM 0 H LYS A 61 14.902 9.796 4.640 1.00 0.00 H new ATOM 0 HA LYS A 61 17.476 9.537 3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.984 11.765 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 61 16.523 12.002 4.599 1.00 0.00 H new ATOM 0 HG2 LYS A 61 18.728 12.404 3.975 1.00 0.00 H new ATOM 0 HG3 LYS A 61 18.673 11.266 2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 61 18.714 13.323 1.488 1.00 0.00 H new ATOM 0 HD3 LYS A 61 16.992 13.000 1.550 1.00 0.00 H new ATOM 0 HE2 LYS A 61 17.068 15.228 2.373 1.00 0.00 H new ATOM 0 HE3 LYS A 61 17.105 14.326 3.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 19.020 15.559 4.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 19.684 14.227 3.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 19.320 15.650 2.448 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.737 2.191 0.006 1.00 0.00 ZN