USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=20 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 3 LYS NZ :NH3+ -166:sc= -0.993 (180deg=-1.46) USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -118:sc= -1.09 (180deg=-2.66!) USER MOD Single : A 1 MET N :NH3+ -144:sc= -2.19! (180deg=-5.3!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 150:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0681 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.71! C(o=-2.7!,f=-2!) USER MOD Single : A 17 SER OG : rot 180:sc= -1.44! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 59:sc= 0.82 USER MOD Single : A 25 CYS SG : rot 50:sc= 0.00166 USER MOD Single : A 26 SER OG : rot 78:sc= 0.205 USER MOD Single : A 29 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0125) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.3 K(o=-0.3,f=-2.2!) 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 K(o=0,f=-0.66) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 158:sc= -6.35! (180deg=-7.07!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.0729 X(o=-0.073,f=-0.41) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 94:sc= 0.0698 USER MOD Single : A 54 THR OG1 : rot -111:sc= -0.959! USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.884 10.861 -16.004 1.00 0.00 N ATOM 2 CA MET A 1 -1.298 11.881 -15.068 1.00 0.00 C ATOM 3 C MET A 1 -2.268 12.180 -13.909 1.00 0.00 C ATOM 4 O MET A 1 -1.870 12.137 -12.762 1.00 0.00 O ATOM 5 CB MET A 1 -1.053 13.146 -15.907 1.00 0.00 C ATOM 6 CG MET A 1 0.358 13.678 -15.641 1.00 0.00 C ATOM 7 SD MET A 1 0.336 14.741 -14.175 1.00 0.00 S ATOM 8 CE MET A 1 0.882 13.494 -12.982 1.00 0.00 C ATOM 0 H1 MET A 1 -1.128 10.243 -16.361 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.589 10.289 -15.497 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.341 11.345 -16.803 1.00 0.00 H new ATOM 0 HA MET A 1 -0.373 11.517 -14.621 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.173 12.920 -16.967 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.792 13.908 -15.658 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.049 12.848 -15.491 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.716 14.239 -16.505 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.104 13.340 -12.235 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.078 12.555 -13.501 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.794 13.834 -12.491 1.00 0.00 H new ATOM 20 N PRO A 2 -3.513 12.478 -14.229 1.00 0.00 N ATOM 21 CA PRO A 2 -4.502 12.783 -13.168 1.00 0.00 C ATOM 22 C PRO A 2 -5.012 11.483 -12.525 1.00 0.00 C ATOM 23 O PRO A 2 -4.775 10.406 -13.034 1.00 0.00 O ATOM 24 CB PRO A 2 -5.624 13.498 -13.912 1.00 0.00 C ATOM 25 CG PRO A 2 -5.530 13.024 -15.329 1.00 0.00 C ATOM 26 CD PRO A 2 -4.113 12.562 -15.571 1.00 0.00 C ATOM 0 HA PRO A 2 -4.089 13.384 -12.358 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.596 13.257 -13.481 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.508 14.580 -13.852 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.232 12.209 -15.506 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.792 13.827 -16.018 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.092 11.596 -16.075 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.570 13.264 -16.204 1.00 0.00 H new ATOM 34 N LYS A 3 -5.719 11.573 -11.410 1.00 0.00 N ATOM 35 CA LYS A 3 -6.250 10.342 -10.725 1.00 0.00 C ATOM 36 C LYS A 3 -5.091 9.428 -10.281 1.00 0.00 C ATOM 37 O LYS A 3 -4.249 9.052 -11.074 1.00 0.00 O ATOM 38 CB LYS A 3 -7.155 9.626 -11.746 1.00 0.00 C ATOM 39 CG LYS A 3 -8.623 9.808 -11.354 1.00 0.00 C ATOM 40 CD LYS A 3 -9.415 8.557 -11.740 1.00 0.00 C ATOM 41 CE LYS A 3 -10.860 8.948 -12.062 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.434 9.398 -10.764 1.00 0.00 N ATOM 0 H LYS A 3 -5.950 12.452 -10.946 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.810 10.602 -9.827 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.983 10.029 -12.744 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.908 8.565 -11.784 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.704 9.986 -10.282 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.038 10.683 -11.855 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.956 8.075 -12.603 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.395 7.835 -10.924 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.897 9.743 -12.807 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.417 8.103 -12.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.469 9.456 -10.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.181 8.718 -10.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.053 10.335 -10.522 1.00 0.00 H new ATOM 56 N PHE A 4 -5.040 9.064 -9.013 1.00 0.00 N ATOM 57 CA PHE A 4 -3.929 8.177 -8.530 1.00 0.00 C ATOM 58 C PHE A 4 -4.443 6.742 -8.334 1.00 0.00 C ATOM 59 O PHE A 4 -5.632 6.520 -8.231 1.00 0.00 O ATOM 60 CB PHE A 4 -3.475 8.779 -7.194 1.00 0.00 C ATOM 61 CG PHE A 4 -2.320 7.981 -6.638 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.109 7.919 -7.338 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.462 7.300 -5.424 1.00 0.00 C ATOM 64 CE1 PHE A 4 -0.040 7.179 -6.822 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.393 6.560 -4.907 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.181 6.499 -5.606 1.00 0.00 C ATOM 0 H PHE A 4 -5.715 9.342 -8.300 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.107 8.125 -9.244 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.176 9.818 -7.336 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.303 8.779 -6.485 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.000 8.443 -8.276 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.397 7.346 -4.886 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.894 7.132 -7.362 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.502 6.036 -3.969 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.644 5.928 -5.207 1.00 0.00 H new ATOM 76 N TYR A 5 -3.559 5.764 -8.284 1.00 0.00 N ATOM 77 CA TYR A 5 -4.012 4.351 -8.100 1.00 0.00 C ATOM 78 C TYR A 5 -3.165 3.651 -7.021 1.00 0.00 C ATOM 79 O TYR A 5 -1.957 3.793 -6.991 1.00 0.00 O ATOM 80 CB TYR A 5 -3.799 3.693 -9.469 1.00 0.00 C ATOM 81 CG TYR A 5 -4.179 2.229 -9.408 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.181 1.252 -9.314 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.525 1.853 -9.444 1.00 0.00 C ATOM 84 CE1 TYR A 5 -3.531 -0.103 -9.257 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.876 0.498 -9.387 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.878 -0.479 -9.293 1.00 0.00 C ATOM 87 OH TYR A 5 -5.223 -1.815 -9.237 1.00 0.00 O ATOM 0 H TYR A 5 -2.550 5.888 -8.363 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.049 4.287 -7.771 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.400 4.201 -10.223 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.757 3.794 -9.771 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.141 1.543 -9.285 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.294 2.607 -9.516 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.761 -0.857 -9.185 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.916 0.207 -9.416 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.198 -1.903 -9.272 1.00 0.00 H new ATOM 97 N CYS A 6 -3.787 2.888 -6.144 1.00 0.00 N ATOM 98 CA CYS A 6 -3.004 2.176 -5.086 1.00 0.00 C ATOM 99 C CYS A 6 -3.077 0.657 -5.308 1.00 0.00 C ATOM 100 O CYS A 6 -4.044 0.022 -4.929 1.00 0.00 O ATOM 101 CB CYS A 6 -3.668 2.547 -3.757 1.00 0.00 C ATOM 102 SG CYS A 6 -2.643 1.943 -2.390 1.00 0.00 S ATOM 0 H CYS A 6 -4.795 2.731 -6.119 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.952 2.459 -5.103 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.789 3.628 -3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.665 2.110 -3.700 1.00 0.00 H new ATOM 107 N ASP A 7 -2.064 0.062 -5.913 1.00 0.00 N ATOM 108 CA ASP A 7 -2.104 -1.431 -6.141 1.00 0.00 C ATOM 109 C ASP A 7 -2.301 -2.170 -4.803 1.00 0.00 C ATOM 110 O ASP A 7 -3.001 -3.164 -4.743 1.00 0.00 O ATOM 111 CB ASP A 7 -0.761 -1.827 -6.790 1.00 0.00 C ATOM 112 CG ASP A 7 0.406 -1.507 -5.847 1.00 0.00 C ATOM 113 OD1 ASP A 7 1.423 -2.172 -5.954 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.264 -0.608 -5.036 1.00 0.00 O ATOM 0 H ASP A 7 -1.226 0.534 -6.253 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.937 -1.704 -6.789 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.764 -2.891 -7.026 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.633 -1.292 -7.731 1.00 0.00 H new ATOM 119 N TYR A 8 -1.708 -1.687 -3.726 1.00 0.00 N ATOM 120 CA TYR A 8 -1.898 -2.379 -2.398 1.00 0.00 C ATOM 121 C TYR A 8 -3.392 -2.403 -2.024 1.00 0.00 C ATOM 122 O TYR A 8 -3.859 -3.340 -1.403 1.00 0.00 O ATOM 123 CB TYR A 8 -1.114 -1.567 -1.357 1.00 0.00 C ATOM 124 CG TYR A 8 0.365 -1.649 -1.654 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.083 -2.800 -1.314 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.017 -0.572 -2.267 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.454 -2.876 -1.586 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.387 -0.649 -2.540 1.00 0.00 C ATOM 129 CZ TYR A 8 3.107 -1.800 -2.199 1.00 0.00 C ATOM 130 OH TYR A 8 4.458 -1.875 -2.468 1.00 0.00 O ATOM 0 H TYR A 8 -1.112 -0.860 -3.707 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.544 -3.409 -2.441 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.440 -0.527 -1.372 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.315 -1.950 -0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.580 -3.630 -0.841 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.463 0.317 -2.529 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.008 -3.765 -1.323 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.890 0.181 -3.014 1.00 0.00 H new ATOM 0 HH TYR A 8 4.664 -1.339 -3.262 1.00 0.00 H new ATOM 140 N CYS A 9 -4.150 -1.384 -2.392 1.00 0.00 N ATOM 141 CA CYS A 9 -5.612 -1.374 -2.044 1.00 0.00 C ATOM 142 C CYS A 9 -6.489 -1.911 -3.199 1.00 0.00 C ATOM 143 O CYS A 9 -7.698 -1.963 -3.069 1.00 0.00 O ATOM 144 CB CYS A 9 -5.956 0.097 -1.766 1.00 0.00 C ATOM 145 SG CYS A 9 -5.356 0.556 -0.124 1.00 0.00 S ATOM 0 H CYS A 9 -3.821 -0.570 -2.912 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.807 -2.021 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.502 0.737 -2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.034 0.247 -1.826 1.00 0.00 H new ATOM 150 N ASP A 10 -5.917 -2.313 -4.327 1.00 0.00 N ATOM 151 CA ASP A 10 -6.754 -2.836 -5.459 1.00 0.00 C ATOM 152 C ASP A 10 -7.882 -1.845 -5.807 1.00 0.00 C ATOM 153 O ASP A 10 -8.986 -2.247 -6.124 1.00 0.00 O ATOM 154 CB ASP A 10 -7.339 -4.157 -4.954 1.00 0.00 C ATOM 155 CG ASP A 10 -7.828 -4.987 -6.141 1.00 0.00 C ATOM 156 OD1 ASP A 10 -8.892 -4.680 -6.655 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.132 -5.914 -6.518 1.00 0.00 O ATOM 0 H ASP A 10 -4.913 -2.299 -4.504 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.165 -2.971 -6.366 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.584 -4.711 -4.396 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.164 -3.963 -4.268 1.00 0.00 H new ATOM 162 N THR A 11 -7.614 -0.556 -5.752 1.00 0.00 N ATOM 163 CA THR A 11 -8.672 0.447 -6.084 1.00 0.00 C ATOM 164 C THR A 11 -8.044 1.651 -6.801 1.00 0.00 C ATOM 165 O THR A 11 -6.835 1.755 -6.891 1.00 0.00 O ATOM 166 CB THR A 11 -9.271 0.866 -4.734 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.288 1.834 -4.953 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.184 1.462 -3.836 1.00 0.00 C ATOM 0 H THR A 11 -6.710 -0.161 -5.492 1.00 0.00 H new ATOM 0 HA THR A 11 -9.434 0.042 -6.750 1.00 0.00 H new ATOM 0 HB THR A 11 -9.694 -0.011 -4.243 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.674 2.103 -4.093 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.621 1.755 -2.882 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.405 0.719 -3.665 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.751 2.337 -4.321 1.00 0.00 H new ATOM 176 N TYR A 12 -8.848 2.557 -7.315 1.00 0.00 N ATOM 177 CA TYR A 12 -8.272 3.738 -8.023 1.00 0.00 C ATOM 178 C TYR A 12 -8.715 5.039 -7.333 1.00 0.00 C ATOM 179 O TYR A 12 -9.895 5.279 -7.160 1.00 0.00 O ATOM 180 CB TYR A 12 -8.836 3.656 -9.440 1.00 0.00 C ATOM 181 CG TYR A 12 -7.874 4.288 -10.425 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.307 5.544 -10.167 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.543 3.602 -11.599 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.412 6.110 -11.083 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.649 4.169 -12.515 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.085 5.422 -12.258 1.00 0.00 C ATOM 187 OH TYR A 12 -5.203 5.981 -13.160 1.00 0.00 O ATOM 0 H TYR A 12 -9.867 2.526 -7.273 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.182 3.737 -8.018 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.011 2.614 -9.709 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.800 4.164 -9.485 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.561 6.075 -9.261 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.978 2.634 -11.799 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.974 7.077 -10.883 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.395 3.638 -13.421 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.084 5.374 -13.920 1.00 0.00 H new ATOM 197 N LEU A 13 -7.782 5.886 -6.943 1.00 0.00 N ATOM 198 CA LEU A 13 -8.178 7.175 -6.271 1.00 0.00 C ATOM 199 C LEU A 13 -8.736 8.154 -7.316 1.00 0.00 C ATOM 200 O LEU A 13 -8.652 7.907 -8.504 1.00 0.00 O ATOM 201 CB LEU A 13 -6.905 7.751 -5.628 1.00 0.00 C ATOM 202 CG LEU A 13 -6.564 6.956 -4.365 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.564 5.851 -4.711 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.946 7.892 -3.324 1.00 0.00 C ATOM 0 H LEU A 13 -6.779 5.744 -7.058 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.950 7.009 -5.520 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.076 7.705 -6.334 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.054 8.802 -5.380 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.473 6.511 -3.961 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.321 5.285 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.002 5.183 -5.453 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.655 6.296 -5.116 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.703 7.326 -2.425 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.037 8.337 -3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.657 8.680 -3.076 1.00 0.00 H new ATOM 216 N THR A 14 -9.313 9.259 -6.887 1.00 0.00 N ATOM 217 CA THR A 14 -9.877 10.236 -7.879 1.00 0.00 C ATOM 218 C THR A 14 -8.923 11.427 -8.112 1.00 0.00 C ATOM 219 O THR A 14 -8.883 11.974 -9.198 1.00 0.00 O ATOM 220 CB THR A 14 -11.230 10.703 -7.302 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.898 11.501 -8.268 1.00 0.00 O ATOM 222 CG2 THR A 14 -11.033 11.525 -6.019 1.00 0.00 C ATOM 0 H THR A 14 -9.416 9.522 -5.907 1.00 0.00 H new ATOM 0 HA THR A 14 -10.006 9.768 -8.855 1.00 0.00 H new ATOM 0 HB THR A 14 -11.823 9.821 -7.059 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.759 11.799 -7.907 1.00 0.00 H new ATOM 0 HG21 THR A 14 -12.004 11.840 -5.636 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.528 10.915 -5.270 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.427 12.404 -6.239 1.00 0.00 H new ATOM 230 N HIS A 15 -8.159 11.840 -7.118 1.00 0.00 N ATOM 231 CA HIS A 15 -7.230 12.995 -7.322 1.00 0.00 C ATOM 232 C HIS A 15 -5.771 12.543 -7.161 1.00 0.00 C ATOM 233 O HIS A 15 -5.462 11.728 -6.311 1.00 0.00 O ATOM 234 CB HIS A 15 -7.595 14.006 -6.231 1.00 0.00 C ATOM 235 CG HIS A 15 -9.032 14.429 -6.379 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.606 14.695 -7.614 1.00 0.00 N ATOM 237 CD2 HIS A 15 -10.023 14.640 -5.453 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.888 15.046 -7.397 1.00 0.00 C ATOM 239 NE2 HIS A 15 -11.193 15.029 -6.097 1.00 0.00 N ATOM 0 H HIS A 15 -8.143 11.428 -6.185 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.325 13.420 -8.321 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.437 13.564 -5.247 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.943 14.877 -6.298 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.911 14.522 -4.385 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.585 15.309 -8.179 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -12.091 15.253 -5.668 1.00 0.00 H new ATOM 247 N ASP A 16 -4.866 13.070 -7.962 1.00 0.00 N ATOM 248 CA ASP A 16 -3.432 12.671 -7.842 1.00 0.00 C ATOM 249 C ASP A 16 -2.580 13.893 -7.466 1.00 0.00 C ATOM 250 O ASP A 16 -2.152 14.639 -8.327 1.00 0.00 O ATOM 251 CB ASP A 16 -3.046 12.152 -9.227 1.00 0.00 C ATOM 252 CG ASP A 16 -1.599 11.656 -9.202 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.720 12.463 -8.946 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.393 10.476 -9.440 1.00 0.00 O ATOM 0 H ASP A 16 -5.064 13.757 -8.690 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.272 11.918 -7.070 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.714 11.343 -9.523 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.157 12.944 -9.968 1.00 0.00 H new ATOM 259 N SER A 17 -2.334 14.109 -6.190 1.00 0.00 N ATOM 260 CA SER A 17 -1.515 15.287 -5.773 1.00 0.00 C ATOM 261 C SER A 17 -0.534 14.882 -4.661 1.00 0.00 C ATOM 262 O SER A 17 -0.540 13.746 -4.228 1.00 0.00 O ATOM 263 CB SER A 17 -2.531 16.310 -5.258 1.00 0.00 C ATOM 264 OG SER A 17 -2.301 17.561 -5.893 1.00 0.00 O ATOM 0 H SER A 17 -2.666 13.520 -5.426 1.00 0.00 H new ATOM 0 HA SER A 17 -0.915 15.688 -6.590 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.545 15.967 -5.462 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.442 16.416 -4.177 1.00 0.00 H new ATOM 0 HG SER A 17 -2.951 18.218 -5.567 1.00 0.00 H new ATOM 270 N PRO A 18 0.282 15.819 -4.227 1.00 0.00 N ATOM 271 CA PRO A 18 1.263 15.520 -3.153 1.00 0.00 C ATOM 272 C PRO A 18 0.555 15.330 -1.797 1.00 0.00 C ATOM 273 O PRO A 18 1.012 14.565 -0.969 1.00 0.00 O ATOM 274 CB PRO A 18 2.168 16.749 -3.134 1.00 0.00 C ATOM 275 CG PRO A 18 1.338 17.852 -3.704 1.00 0.00 C ATOM 276 CD PRO A 18 0.375 17.221 -4.675 1.00 0.00 C ATOM 0 HA PRO A 18 1.814 14.596 -3.330 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.493 16.984 -2.120 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.068 16.585 -3.727 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.801 18.378 -2.915 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.966 18.587 -4.207 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.597 17.713 -4.649 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.740 17.289 -5.700 1.00 0.00 H new ATOM 284 N SER A 19 -0.556 16.004 -1.561 1.00 0.00 N ATOM 285 CA SER A 19 -1.267 15.825 -0.249 1.00 0.00 C ATOM 286 C SER A 19 -2.300 14.692 -0.361 1.00 0.00 C ATOM 287 O SER A 19 -2.430 13.884 0.537 1.00 0.00 O ATOM 288 CB SER A 19 -1.964 17.159 0.050 1.00 0.00 C ATOM 289 OG SER A 19 -1.919 17.409 1.449 1.00 0.00 O ATOM 0 H SER A 19 -0.993 16.659 -2.210 1.00 0.00 H new ATOM 0 HA SER A 19 -0.573 15.558 0.548 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.474 17.968 -0.492 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.998 17.127 -0.292 1.00 0.00 H new ATOM 0 HG SER A 19 -2.362 18.261 1.643 1.00 0.00 H new ATOM 295 N VAL A 20 -3.034 14.619 -1.456 1.00 0.00 N ATOM 296 CA VAL A 20 -4.055 13.514 -1.597 1.00 0.00 C ATOM 297 C VAL A 20 -3.360 12.144 -1.509 1.00 0.00 C ATOM 298 O VAL A 20 -3.736 11.310 -0.706 1.00 0.00 O ATOM 299 CB VAL A 20 -4.718 13.699 -2.979 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.712 12.555 -3.252 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.457 15.041 -3.009 1.00 0.00 C ATOM 0 H VAL A 20 -2.974 15.263 -2.245 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.800 13.556 -0.802 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.947 13.685 -3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.172 12.698 -4.230 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.183 11.602 -3.236 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.485 12.554 -2.484 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.927 15.176 -3.983 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.222 15.053 -2.233 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.749 15.850 -2.833 1.00 0.00 H new ATOM 311 N ARG A 21 -2.353 11.898 -2.327 1.00 0.00 N ATOM 312 CA ARG A 21 -1.650 10.562 -2.266 1.00 0.00 C ATOM 313 C ARG A 21 -1.124 10.312 -0.844 1.00 0.00 C ATOM 314 O ARG A 21 -1.370 9.269 -0.269 1.00 0.00 O ATOM 315 CB ARG A 21 -0.483 10.627 -3.263 1.00 0.00 C ATOM 316 CG ARG A 21 -1.014 10.415 -4.683 1.00 0.00 C ATOM 317 CD ARG A 21 -0.010 10.975 -5.694 1.00 0.00 C ATOM 318 NE ARG A 21 1.225 10.167 -5.499 1.00 0.00 N ATOM 319 CZ ARG A 21 2.175 10.604 -4.718 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.506 9.930 -3.651 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.795 11.717 -5.004 1.00 0.00 N ATOM 0 H ARG A 21 -1.992 12.551 -3.023 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.329 9.747 -2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.018 11.592 -3.191 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.258 9.865 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.177 9.353 -4.867 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.978 10.910 -4.800 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.384 10.884 -6.714 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.179 12.034 -5.517 1.00 0.00 H new ATOM 0 HE ARG A 21 1.329 9.271 -5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.022 9.061 -3.426 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.249 10.273 -3.041 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.537 12.245 -5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.537 12.059 -4.394 1.00 0.00 H new ATOM 335 N LYS A 22 -0.420 11.266 -0.261 1.00 0.00 N ATOM 336 CA LYS A 22 0.084 11.053 1.143 1.00 0.00 C ATOM 337 C LYS A 22 -1.119 10.907 2.083 1.00 0.00 C ATOM 338 O LYS A 22 -1.121 10.062 2.960 1.00 0.00 O ATOM 339 CB LYS A 22 0.916 12.288 1.523 1.00 0.00 C ATOM 340 CG LYS A 22 2.084 11.861 2.416 1.00 0.00 C ATOM 341 CD LYS A 22 2.374 12.959 3.443 1.00 0.00 C ATOM 342 CE LYS A 22 2.794 12.322 4.771 1.00 0.00 C ATOM 343 NZ LYS A 22 2.299 13.259 5.818 1.00 0.00 N ATOM 0 H LYS A 22 -0.178 12.161 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 22 0.695 10.154 1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.291 12.778 0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.292 13.014 2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.843 10.928 2.925 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.970 11.674 1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.164 13.614 3.076 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.489 13.578 3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.357 11.330 4.889 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.876 12.202 4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.548 12.892 6.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.737 14.193 5.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.265 13.348 5.744 1.00 0.00 H new ATOM 357 N THR A 23 -2.165 11.700 1.894 1.00 0.00 N ATOM 358 CA THR A 23 -3.382 11.558 2.779 1.00 0.00 C ATOM 359 C THR A 23 -3.858 10.094 2.721 1.00 0.00 C ATOM 360 O THR A 23 -4.175 9.499 3.734 1.00 0.00 O ATOM 361 CB THR A 23 -4.456 12.505 2.205 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.004 13.847 2.315 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.768 12.350 2.980 1.00 0.00 C ATOM 0 H THR A 23 -2.227 12.425 1.179 1.00 0.00 H new ATOM 0 HA THR A 23 -3.173 11.811 3.818 1.00 0.00 H new ATOM 0 HB THR A 23 -4.629 12.253 1.159 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.159 13.948 1.829 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.518 13.024 2.565 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.120 11.322 2.898 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.602 12.594 4.029 1.00 0.00 H new ATOM 371 N HIS A 24 -3.874 9.502 1.542 1.00 0.00 N ATOM 372 CA HIS A 24 -4.291 8.062 1.439 1.00 0.00 C ATOM 373 C HIS A 24 -3.304 7.188 2.240 1.00 0.00 C ATOM 374 O HIS A 24 -3.694 6.205 2.842 1.00 0.00 O ATOM 375 CB HIS A 24 -4.234 7.694 -0.059 1.00 0.00 C ATOM 376 CG HIS A 24 -4.587 6.240 -0.235 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.890 5.802 -0.412 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.812 5.111 -0.224 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.856 4.458 -0.493 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.609 3.987 -0.384 1.00 0.00 N ATOM 0 H HIS A 24 -3.620 9.948 0.660 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.292 7.901 1.840 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.927 8.318 -0.624 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.237 7.887 -0.454 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.722 6.389 -0.470 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.738 5.098 -0.108 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.729 3.837 -0.629 1.00 0.00 H new ATOM 388 N CYS A 25 -2.028 7.533 2.250 1.00 0.00 N ATOM 389 CA CYS A 25 -1.034 6.712 3.008 1.00 0.00 C ATOM 390 C CYS A 25 -0.706 7.374 4.356 1.00 0.00 C ATOM 391 O CYS A 25 0.441 7.424 4.756 1.00 0.00 O ATOM 392 CB CYS A 25 0.211 6.681 2.121 1.00 0.00 C ATOM 393 SG CYS A 25 1.201 5.218 2.513 1.00 0.00 S ATOM 0 H CYS A 25 -1.641 8.344 1.767 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.412 5.713 3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.079 6.665 1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.802 7.584 2.275 1.00 0.00 H new ATOM 0 HG CYS A 25 0.438 4.166 2.516 1.00 0.00 H new ATOM 399 N SER A 26 -1.697 7.879 5.061 1.00 0.00 N ATOM 400 CA SER A 26 -1.420 8.527 6.378 1.00 0.00 C ATOM 401 C SER A 26 -2.082 7.730 7.511 1.00 0.00 C ATOM 402 O SER A 26 -2.596 8.304 8.454 1.00 0.00 O ATOM 403 CB SER A 26 -2.036 9.923 6.273 1.00 0.00 C ATOM 404 OG SER A 26 -1.023 10.858 5.924 1.00 0.00 O ATOM 0 H SER A 26 -2.677 7.868 4.779 1.00 0.00 H new ATOM 0 HA SER A 26 -0.354 8.569 6.600 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.827 9.929 5.523 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.495 10.203 7.221 1.00 0.00 H new ATOM 0 HG SER A 26 -0.836 10.794 4.964 1.00 0.00 H new ATOM 410 N GLY A 27 -2.078 6.412 7.435 1.00 0.00 N ATOM 411 CA GLY A 27 -2.711 5.601 8.512 1.00 0.00 C ATOM 412 C GLY A 27 -1.883 4.334 8.758 1.00 0.00 C ATOM 413 O GLY A 27 -1.589 3.599 7.835 1.00 0.00 O ATOM 0 H GLY A 27 -1.663 5.874 6.674 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.779 6.186 9.429 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.729 5.333 8.228 1.00 0.00 H new ATOM 417 N ARG A 28 -1.517 4.058 9.996 1.00 0.00 N ATOM 418 CA ARG A 28 -0.718 2.807 10.275 1.00 0.00 C ATOM 419 C ARG A 28 -1.446 1.566 9.708 1.00 0.00 C ATOM 420 O ARG A 28 -0.813 0.591 9.348 1.00 0.00 O ATOM 421 CB ARG A 28 -0.597 2.702 11.806 1.00 0.00 C ATOM 422 CG ARG A 28 0.223 1.464 12.178 1.00 0.00 C ATOM 423 CD ARG A 28 0.105 1.205 13.682 1.00 0.00 C ATOM 424 NE ARG A 28 1.152 2.062 14.304 1.00 0.00 N ATOM 425 CZ ARG A 28 0.826 2.925 15.227 1.00 0.00 C ATOM 426 NH1 ARG A 28 0.545 2.514 16.434 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.781 4.198 14.943 1.00 0.00 N ATOM 0 H ARG A 28 -1.731 4.632 10.812 1.00 0.00 H new ATOM 0 HA ARG A 28 0.263 2.852 9.803 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.121 3.598 12.205 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.588 2.641 12.255 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.133 0.598 11.620 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.268 1.611 11.905 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.888 1.464 14.050 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.267 0.153 13.915 1.00 0.00 H new ATOM 0 HE ARG A 28 2.124 1.974 14.008 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.580 1.519 16.655 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.290 3.188 17.156 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.001 4.518 14.000 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.526 4.873 15.664 1.00 0.00 H new ATOM 441 N LYS A 29 -2.767 1.591 9.621 1.00 0.00 N ATOM 442 CA LYS A 29 -3.501 0.395 9.070 1.00 0.00 C ATOM 443 C LYS A 29 -3.036 0.095 7.636 1.00 0.00 C ATOM 444 O LYS A 29 -2.965 -1.055 7.242 1.00 0.00 O ATOM 445 CB LYS A 29 -4.996 0.749 9.073 1.00 0.00 C ATOM 446 CG LYS A 29 -5.825 -0.535 9.007 1.00 0.00 C ATOM 447 CD LYS A 29 -7.280 -0.223 9.367 1.00 0.00 C ATOM 448 CE LYS A 29 -8.067 -1.529 9.490 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.842 -1.983 10.890 1.00 0.00 N ATOM 0 H LYS A 29 -3.357 2.374 9.903 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.305 -0.491 9.674 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.246 1.310 9.974 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.230 1.390 8.223 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.771 -0.964 8.007 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.420 -1.277 9.695 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.323 0.330 10.306 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.727 0.412 8.602 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.127 -1.371 9.292 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.715 -2.271 8.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.881 -3.022 10.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.908 -1.659 11.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.579 -1.586 11.507 1.00 0.00 H new ATOM 463 N HIS A 30 -2.724 1.108 6.840 1.00 0.00 N ATOM 464 CA HIS A 30 -2.272 0.834 5.421 1.00 0.00 C ATOM 465 C HIS A 30 -1.125 -0.193 5.410 1.00 0.00 C ATOM 466 O HIS A 30 -1.077 -1.059 4.556 1.00 0.00 O ATOM 467 CB HIS A 30 -1.785 2.170 4.839 1.00 0.00 C ATOM 468 CG HIS A 30 -1.868 2.116 3.337 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.753 1.931 2.536 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.932 2.214 2.479 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.172 1.924 1.255 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.495 2.093 1.164 1.00 0.00 N ATOM 0 H HIS A 30 -2.761 2.092 7.104 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.090 0.423 4.830 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.394 2.990 5.219 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.759 2.364 5.152 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.209 1.820 2.857 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.959 2.363 2.780 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.518 1.797 0.405 1.00 0.00 H new ATOM 480 N LYS A 31 -0.206 -0.117 6.358 1.00 0.00 N ATOM 481 CA LYS A 31 0.917 -1.121 6.380 1.00 0.00 C ATOM 482 C LYS A 31 0.330 -2.524 6.581 1.00 0.00 C ATOM 483 O LYS A 31 0.577 -3.418 5.793 1.00 0.00 O ATOM 484 CB LYS A 31 1.830 -0.749 7.560 1.00 0.00 C ATOM 485 CG LYS A 31 3.034 -1.693 7.591 1.00 0.00 C ATOM 486 CD LYS A 31 4.204 -1.005 8.296 1.00 0.00 C ATOM 487 CE LYS A 31 5.283 -2.040 8.625 1.00 0.00 C ATOM 488 NZ LYS A 31 6.512 -1.243 8.891 1.00 0.00 N ATOM 0 H LYS A 31 -0.185 0.581 7.101 1.00 0.00 H new ATOM 0 HA LYS A 31 1.481 -1.114 5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.166 0.283 7.462 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.277 -0.817 8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.773 -2.615 8.111 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.319 -1.969 6.576 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.617 -0.223 7.659 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.858 -0.522 9.210 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.005 -2.638 9.493 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.433 -2.732 7.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.297 -1.884 9.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.756 -0.689 8.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.342 -0.599 9.689 1.00 0.00 H new ATOM 502 N GLU A 32 -0.470 -2.722 7.614 1.00 0.00 N ATOM 503 CA GLU A 32 -1.089 -4.081 7.820 1.00 0.00 C ATOM 504 C GLU A 32 -1.959 -4.426 6.600 1.00 0.00 C ATOM 505 O GLU A 32 -1.973 -5.553 6.142 1.00 0.00 O ATOM 506 CB GLU A 32 -1.957 -3.995 9.086 1.00 0.00 C ATOM 507 CG GLU A 32 -1.121 -4.382 10.307 1.00 0.00 C ATOM 508 CD GLU A 32 -0.980 -5.904 10.367 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.948 -6.581 10.064 1.00 0.00 O ATOM 510 OE2 GLU A 32 0.093 -6.366 10.716 1.00 0.00 O ATOM 0 H GLU A 32 -0.716 -2.017 8.309 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.329 -4.855 7.933 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.346 -2.984 9.205 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.817 -4.659 8.996 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.137 -3.917 10.249 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.595 -4.014 11.217 1.00 0.00 H new ATOM 517 N ASN A 33 -2.677 -3.457 6.055 1.00 0.00 N ATOM 518 CA ASN A 33 -3.532 -3.744 4.845 1.00 0.00 C ATOM 519 C ASN A 33 -2.665 -4.330 3.718 1.00 0.00 C ATOM 520 O ASN A 33 -3.087 -5.230 3.015 1.00 0.00 O ATOM 521 CB ASN A 33 -4.135 -2.399 4.403 1.00 0.00 C ATOM 522 CG ASN A 33 -5.353 -2.070 5.276 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.971 -2.959 5.827 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.731 -0.824 5.429 1.00 0.00 N ATOM 0 H ASN A 33 -2.707 -2.494 6.391 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.314 -4.467 5.076 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.389 -1.609 4.489 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.429 -2.448 3.354 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.541 -0.604 6.009 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.215 -0.074 4.968 1.00 0.00 H new ATOM 531 N VAL A 34 -1.450 -3.839 3.541 1.00 0.00 N ATOM 532 CA VAL A 34 -0.569 -4.401 2.451 1.00 0.00 C ATOM 533 C VAL A 34 -0.357 -5.908 2.684 1.00 0.00 C ATOM 534 O VAL A 34 -0.356 -6.684 1.747 1.00 0.00 O ATOM 535 CB VAL A 34 0.768 -3.634 2.528 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.788 -4.231 1.543 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.513 -2.164 2.176 1.00 0.00 C ATOM 0 H VAL A 34 -1.037 -3.087 4.093 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.018 -4.284 1.465 1.00 0.00 H new ATOM 0 HB VAL A 34 1.173 -3.715 3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.725 -3.678 1.610 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.965 -5.277 1.792 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.397 -4.161 0.528 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.450 -1.610 2.227 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.106 -2.097 1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.199 -1.739 2.884 1.00 0.00 H new ATOM 547 N LYS A 35 -0.194 -6.337 3.925 1.00 0.00 N ATOM 548 CA LYS A 35 -0.002 -7.815 4.186 1.00 0.00 C ATOM 549 C LYS A 35 -1.161 -8.605 3.557 1.00 0.00 C ATOM 550 O LYS A 35 -0.953 -9.655 2.978 1.00 0.00 O ATOM 551 CB LYS A 35 0.001 -7.999 5.714 1.00 0.00 C ATOM 552 CG LYS A 35 0.669 -9.333 6.075 1.00 0.00 C ATOM 553 CD LYS A 35 -0.396 -10.349 6.499 1.00 0.00 C ATOM 554 CE LYS A 35 -0.862 -10.036 7.923 1.00 0.00 C ATOM 555 NZ LYS A 35 -2.171 -10.732 8.062 1.00 0.00 N ATOM 0 H LYS A 35 -0.185 -5.742 4.753 1.00 0.00 H new ATOM 0 HA LYS A 35 0.929 -8.179 3.751 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.534 -7.175 6.188 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.020 -7.978 6.094 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.228 -9.714 5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.385 -9.185 6.883 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.242 -10.313 5.812 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.011 -11.359 6.452 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.144 -10.394 8.661 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.968 -8.962 8.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.554 -10.564 9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.836 -10.366 7.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.038 -11.753 7.918 1.00 0.00 H new ATOM 569 N ASP A 36 -2.377 -8.100 3.646 1.00 0.00 N ATOM 570 CA ASP A 36 -3.534 -8.833 3.020 1.00 0.00 C ATOM 571 C ASP A 36 -3.290 -9.008 1.509 1.00 0.00 C ATOM 572 O ASP A 36 -3.694 -10.002 0.933 1.00 0.00 O ATOM 573 CB ASP A 36 -4.787 -7.972 3.255 1.00 0.00 C ATOM 574 CG ASP A 36 -6.020 -8.712 2.736 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.081 -8.960 1.543 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.885 -9.019 3.540 1.00 0.00 O ATOM 0 H ASP A 36 -2.615 -7.227 4.117 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.653 -9.824 3.458 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.899 -7.757 4.318 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.684 -7.014 2.745 1.00 0.00 H new ATOM 581 N TYR A 37 -2.629 -8.063 0.858 1.00 0.00 N ATOM 582 CA TYR A 37 -2.375 -8.222 -0.619 1.00 0.00 C ATOM 583 C TYR A 37 -1.462 -9.435 -0.858 1.00 0.00 C ATOM 584 O TYR A 37 -1.799 -10.324 -1.619 1.00 0.00 O ATOM 585 CB TYR A 37 -1.684 -6.935 -1.095 1.00 0.00 C ATOM 586 CG TYR A 37 -1.480 -6.992 -2.590 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.405 -7.714 -3.121 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.365 -6.324 -3.444 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.214 -7.768 -4.507 1.00 0.00 C ATOM 590 CE2 TYR A 37 -2.175 -6.379 -4.830 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.100 -7.099 -5.361 1.00 0.00 C ATOM 592 OH TYR A 37 -0.913 -7.153 -6.728 1.00 0.00 O ATOM 0 H TYR A 37 -2.263 -7.208 1.277 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.304 -8.385 -1.165 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.289 -6.067 -0.833 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.725 -6.818 -0.591 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.277 -8.230 -2.461 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.194 -5.766 -3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.616 -8.325 -4.917 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.859 -5.865 -5.489 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.616 -6.637 -7.175 1.00 0.00 H new ATOM 602 N TYR A 38 -0.316 -9.491 -0.206 1.00 0.00 N ATOM 603 CA TYR A 38 0.597 -10.665 -0.400 1.00 0.00 C ATOM 604 C TYR A 38 0.467 -11.663 0.769 1.00 0.00 C ATOM 605 O TYR A 38 1.430 -12.294 1.156 1.00 0.00 O ATOM 606 CB TYR A 38 2.031 -10.096 -0.529 1.00 0.00 C ATOM 607 CG TYR A 38 2.536 -9.505 0.778 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.224 -10.311 1.696 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.337 -8.147 1.061 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.705 -9.761 2.890 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.815 -7.599 2.254 1.00 0.00 C ATOM 612 CZ TYR A 38 3.499 -8.406 3.170 1.00 0.00 C ATOM 613 OH TYR A 38 3.974 -7.864 4.348 1.00 0.00 O ATOM 0 H TYR A 38 0.020 -8.781 0.444 1.00 0.00 H new ATOM 0 HA TYR A 38 0.337 -11.227 -1.297 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.706 -10.888 -0.852 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.047 -9.328 -1.303 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.383 -11.358 1.482 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.812 -7.522 0.354 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.236 -10.383 3.596 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.657 -6.553 2.469 1.00 0.00 H new ATOM 0 HH TYR A 38 3.747 -6.911 4.385 1.00 0.00 H new ATOM 623 N GLN A 39 -0.721 -11.835 1.323 1.00 0.00 N ATOM 624 CA GLN A 39 -0.882 -12.817 2.455 1.00 0.00 C ATOM 625 C GLN A 39 -0.918 -14.256 1.912 1.00 0.00 C ATOM 626 O GLN A 39 -0.402 -15.166 2.535 1.00 0.00 O ATOM 627 CB GLN A 39 -2.211 -12.478 3.149 1.00 0.00 C ATOM 628 CG GLN A 39 -2.193 -13.018 4.581 1.00 0.00 C ATOM 629 CD GLN A 39 -3.630 -13.125 5.106 1.00 0.00 C ATOM 630 OE1 GLN A 39 -4.421 -12.222 4.919 1.00 0.00 O ATOM 631 NE2 GLN A 39 -4.008 -14.196 5.761 1.00 0.00 N ATOM 0 H GLN A 39 -1.572 -11.346 1.045 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.047 -12.749 3.152 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.363 -11.399 3.158 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.043 -12.913 2.596 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.712 -13.996 4.606 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.608 -12.358 5.222 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.347 -14.956 5.920 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.963 -14.269 6.111 1.00 0.00 H new ATOM 640 N LYS A 40 -1.510 -14.474 0.755 1.00 0.00 N ATOM 641 CA LYS A 40 -1.556 -15.864 0.188 1.00 0.00 C ATOM 642 C LYS A 40 -0.511 -16.050 -0.933 1.00 0.00 C ATOM 643 O LYS A 40 -0.643 -16.941 -1.752 1.00 0.00 O ATOM 644 CB LYS A 40 -2.962 -16.021 -0.388 1.00 0.00 C ATOM 645 CG LYS A 40 -3.897 -16.594 0.680 1.00 0.00 C ATOM 646 CD LYS A 40 -5.350 -16.386 0.251 1.00 0.00 C ATOM 647 CE LYS A 40 -6.263 -16.468 1.477 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.608 -17.912 1.604 1.00 0.00 N ATOM 0 H LYS A 40 -1.958 -13.757 0.185 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.331 -16.606 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.335 -15.056 -0.731 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.938 -16.680 -1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.697 -17.656 0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.716 -16.105 1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.461 -15.416 -0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.636 -17.143 -0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.757 -16.103 2.371 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.157 -15.859 1.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.233 -18.049 2.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.094 -18.230 0.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.738 -18.467 1.735 1.00 0.00 H new ATOM 662 N TRP A 41 0.523 -15.232 -0.983 1.00 0.00 N ATOM 663 CA TRP A 41 1.555 -15.393 -2.057 1.00 0.00 C ATOM 664 C TRP A 41 2.846 -15.978 -1.457 1.00 0.00 C ATOM 665 O TRP A 41 3.357 -16.973 -1.934 1.00 0.00 O ATOM 666 CB TRP A 41 1.800 -13.982 -2.602 1.00 0.00 C ATOM 667 CG TRP A 41 2.506 -14.044 -3.926 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.293 -14.974 -4.889 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.527 -13.145 -4.450 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.118 -14.703 -5.965 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.897 -13.585 -5.742 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.162 -12.001 -3.932 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.862 -12.916 -6.495 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.135 -11.325 -4.688 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.483 -11.781 -5.966 1.00 0.00 C ATOM 0 H TRP A 41 0.692 -14.467 -0.330 1.00 0.00 H new ATOM 0 HA TRP A 41 1.230 -16.073 -2.845 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.850 -13.459 -2.714 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.397 -13.410 -1.892 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.593 -15.794 -4.826 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.148 -15.261 -6.819 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.900 -11.641 -2.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.127 -13.272 -7.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.617 -10.449 -4.281 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.231 -11.256 -6.542 1.00 0.00 H new ATOM 686 N MET A 42 3.373 -15.372 -0.411 1.00 0.00 N ATOM 687 CA MET A 42 4.621 -15.904 0.215 1.00 0.00 C ATOM 688 C MET A 42 4.541 -15.757 1.744 1.00 0.00 C ATOM 689 O MET A 42 5.413 -15.175 2.361 1.00 0.00 O ATOM 690 CB MET A 42 5.750 -15.045 -0.356 1.00 0.00 C ATOM 691 CG MET A 42 6.441 -15.798 -1.496 1.00 0.00 C ATOM 692 SD MET A 42 7.197 -14.611 -2.632 1.00 0.00 S ATOM 693 CE MET A 42 6.075 -14.890 -4.024 1.00 0.00 C ATOM 0 H MET A 42 2.990 -14.536 0.030 1.00 0.00 H new ATOM 0 HA MET A 42 4.777 -16.962 0.004 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.352 -14.098 -0.721 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.471 -14.807 0.426 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.201 -16.469 -1.095 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.718 -16.417 -2.028 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.090 -14.022 -4.683 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.395 -15.772 -4.578 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.063 -15.044 -3.650 1.00 0.00 H new ATOM 703 N GLU A 43 3.497 -16.277 2.364 1.00 0.00 N ATOM 704 CA GLU A 43 3.368 -16.153 3.867 1.00 0.00 C ATOM 705 C GLU A 43 4.662 -16.597 4.578 1.00 0.00 C ATOM 706 O GLU A 43 5.027 -16.044 5.598 1.00 0.00 O ATOM 707 CB GLU A 43 2.205 -17.069 4.283 1.00 0.00 C ATOM 708 CG GLU A 43 1.775 -16.732 5.712 1.00 0.00 C ATOM 709 CD GLU A 43 2.497 -17.656 6.695 1.00 0.00 C ATOM 710 OE1 GLU A 43 2.642 -18.826 6.381 1.00 0.00 O ATOM 711 OE2 GLU A 43 2.893 -17.177 7.745 1.00 0.00 O ATOM 0 H GLU A 43 2.736 -16.776 1.903 1.00 0.00 H new ATOM 0 HA GLU A 43 3.187 -15.115 4.148 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.365 -16.941 3.600 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.511 -18.113 4.221 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.008 -15.691 5.937 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.696 -16.847 5.815 1.00 0.00 H new ATOM 718 N GLU A 44 5.359 -17.593 4.058 1.00 0.00 N ATOM 719 CA GLU A 44 6.630 -18.056 4.736 1.00 0.00 C ATOM 720 C GLU A 44 7.574 -16.866 4.987 1.00 0.00 C ATOM 721 O GLU A 44 7.890 -16.554 6.121 1.00 0.00 O ATOM 722 CB GLU A 44 7.298 -19.059 3.781 1.00 0.00 C ATOM 723 CG GLU A 44 6.817 -20.474 4.109 1.00 0.00 C ATOM 724 CD GLU A 44 5.439 -20.702 3.485 1.00 0.00 C ATOM 725 OE1 GLU A 44 5.380 -21.339 2.445 1.00 0.00 O ATOM 726 OE2 GLU A 44 4.467 -20.238 4.056 1.00 0.00 O ATOM 0 H GLU A 44 5.109 -18.099 3.208 1.00 0.00 H new ATOM 0 HA GLU A 44 6.409 -18.511 5.702 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.055 -18.811 2.748 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.382 -19.001 3.876 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.527 -21.208 3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.766 -20.611 5.189 1.00 0.00 H new ATOM 733 N GLN A 45 8.026 -16.198 3.945 1.00 0.00 N ATOM 734 CA GLN A 45 8.946 -15.035 4.145 1.00 0.00 C ATOM 735 C GLN A 45 8.721 -13.978 3.050 1.00 0.00 C ATOM 736 O GLN A 45 9.260 -14.086 1.965 1.00 0.00 O ATOM 737 CB GLN A 45 10.354 -15.623 4.039 1.00 0.00 C ATOM 738 CG GLN A 45 11.265 -14.960 5.076 1.00 0.00 C ATOM 739 CD GLN A 45 12.731 -15.200 4.698 1.00 0.00 C ATOM 740 OE1 GLN A 45 13.187 -16.327 4.690 1.00 0.00 O ATOM 741 NE2 GLN A 45 13.500 -14.187 4.381 1.00 0.00 N ATOM 0 H GLN A 45 7.797 -16.409 2.974 1.00 0.00 H new ATOM 0 HA GLN A 45 8.779 -14.539 5.101 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.323 -16.700 4.203 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.751 -15.464 3.036 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.061 -13.890 5.123 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.063 -15.367 6.067 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.123 -13.239 4.386 1.00 0.00 H new ATOM 0 HE22 GLN A 45 14.476 -14.346 4.129 1.00 0.00 H new ATOM 750 N ALA A 46 7.931 -12.959 3.322 1.00 0.00 N ATOM 751 CA ALA A 46 7.685 -11.908 2.287 1.00 0.00 C ATOM 752 C ALA A 46 7.521 -10.530 2.948 1.00 0.00 C ATOM 753 O ALA A 46 6.435 -9.981 2.986 1.00 0.00 O ATOM 754 CB ALA A 46 6.391 -12.331 1.591 1.00 0.00 C ATOM 0 H ALA A 46 7.452 -12.815 4.211 1.00 0.00 H new ATOM 0 HA ALA A 46 8.515 -11.821 1.585 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.142 -11.607 0.815 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.525 -13.315 1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.582 -12.373 2.321 1.00 0.00 H new ATOM 760 N GLN A 47 8.591 -9.959 3.460 1.00 0.00 N ATOM 761 CA GLN A 47 8.486 -8.614 4.101 1.00 0.00 C ATOM 762 C GLN A 47 9.682 -7.732 3.701 1.00 0.00 C ATOM 763 O GLN A 47 10.152 -6.930 4.488 1.00 0.00 O ATOM 764 CB GLN A 47 8.492 -8.884 5.607 1.00 0.00 C ATOM 765 CG GLN A 47 7.439 -8.003 6.292 1.00 0.00 C ATOM 766 CD GLN A 47 7.985 -7.496 7.634 1.00 0.00 C ATOM 767 OE1 GLN A 47 9.088 -6.991 7.697 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.258 -7.607 8.720 1.00 0.00 N ATOM 0 H GLN A 47 9.525 -10.368 3.459 1.00 0.00 H new ATOM 0 HA GLN A 47 7.587 -8.082 3.789 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.281 -9.936 5.799 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.479 -8.676 6.020 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.183 -7.160 5.650 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.523 -8.572 6.452 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.331 -8.030 8.672 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.619 -7.270 9.612 1.00 0.00 H new ATOM 777 N SER A 48 10.173 -7.858 2.482 1.00 0.00 N ATOM 778 CA SER A 48 11.326 -7.011 2.044 1.00 0.00 C ATOM 779 C SER A 48 10.842 -5.972 1.019 1.00 0.00 C ATOM 780 O SER A 48 11.066 -4.787 1.183 1.00 0.00 O ATOM 781 CB SER A 48 12.325 -7.977 1.404 1.00 0.00 C ATOM 782 OG SER A 48 13.644 -7.480 1.589 1.00 0.00 O ATOM 0 H SER A 48 9.823 -8.509 1.779 1.00 0.00 H new ATOM 0 HA SER A 48 11.778 -6.465 2.872 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.230 -8.966 1.853 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.111 -8.087 0.341 1.00 0.00 H new ATOM 0 HG SER A 48 14.286 -8.098 1.181 1.00 0.00 H new ATOM 788 N LEU A 49 10.170 -6.403 -0.032 1.00 0.00 N ATOM 789 CA LEU A 49 9.666 -5.416 -1.054 1.00 0.00 C ATOM 790 C LEU A 49 8.661 -4.420 -0.427 1.00 0.00 C ATOM 791 O LEU A 49 8.448 -3.349 -0.967 1.00 0.00 O ATOM 792 CB LEU A 49 8.986 -6.237 -2.172 1.00 0.00 C ATOM 793 CG LEU A 49 7.775 -7.009 -1.611 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.549 -6.760 -2.493 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.082 -8.513 -1.585 1.00 0.00 C ATOM 0 H LEU A 49 9.951 -7.380 -0.225 1.00 0.00 H new ATOM 0 HA LEU A 49 10.492 -4.823 -1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.663 -5.573 -2.974 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.702 -6.936 -2.606 1.00 0.00 H new ATOM 0 HG LEU A 49 7.573 -6.662 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.696 -7.307 -2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.322 -5.694 -2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.755 -7.101 -3.508 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.223 -9.053 -1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.292 -8.859 -2.597 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.950 -8.696 -0.952 1.00 0.00 H new ATOM 807 N ILE A 50 8.042 -4.743 0.698 1.00 0.00 N ATOM 808 CA ILE A 50 7.066 -3.776 1.315 1.00 0.00 C ATOM 809 C ILE A 50 7.829 -2.623 1.990 1.00 0.00 C ATOM 810 O ILE A 50 7.424 -1.480 1.906 1.00 0.00 O ATOM 811 CB ILE A 50 6.260 -4.569 2.362 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.528 -5.740 1.680 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.238 -3.649 3.041 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.555 -5.219 0.615 1.00 0.00 C ATOM 0 H ILE A 50 8.169 -5.619 1.205 1.00 0.00 H new ATOM 0 HA ILE A 50 6.407 -3.343 0.563 1.00 0.00 H new ATOM 0 HB ILE A 50 6.945 -4.961 3.114 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.253 -6.412 1.221 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.984 -6.320 2.425 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.672 -4.216 3.780 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.759 -2.828 3.535 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.556 -3.247 2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.047 -6.060 0.144 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.818 -4.566 1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.107 -4.660 -0.140 1.00 0.00 H new ATOM 826 N ASP A 51 8.932 -2.908 2.656 1.00 0.00 N ATOM 827 CA ASP A 51 9.703 -1.801 3.326 1.00 0.00 C ATOM 828 C ASP A 51 10.486 -0.995 2.276 1.00 0.00 C ATOM 829 O ASP A 51 10.557 0.217 2.350 1.00 0.00 O ATOM 830 CB ASP A 51 10.671 -2.471 4.314 1.00 0.00 C ATOM 831 CG ASP A 51 9.876 -3.112 5.453 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.328 -3.033 6.582 1.00 0.00 O ATOM 833 OD2 ASP A 51 8.828 -3.671 5.175 1.00 0.00 O ATOM 0 H ASP A 51 9.326 -3.843 2.763 1.00 0.00 H new ATOM 0 HA ASP A 51 9.035 -1.112 3.842 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.265 -3.227 3.801 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.368 -1.734 4.713 1.00 0.00 H new ATOM 838 N LYS A 52 11.074 -1.655 1.296 1.00 0.00 N ATOM 839 CA LYS A 52 11.851 -0.898 0.246 1.00 0.00 C ATOM 840 C LYS A 52 10.953 0.144 -0.448 1.00 0.00 C ATOM 841 O LYS A 52 11.413 1.212 -0.808 1.00 0.00 O ATOM 842 CB LYS A 52 12.340 -1.935 -0.778 1.00 0.00 C ATOM 843 CG LYS A 52 13.516 -2.717 -0.190 1.00 0.00 C ATOM 844 CD LYS A 52 14.179 -3.548 -1.290 1.00 0.00 C ATOM 845 CE LYS A 52 15.015 -2.633 -2.189 1.00 0.00 C ATOM 846 NZ LYS A 52 16.109 -3.501 -2.708 1.00 0.00 N ATOM 0 H LYS A 52 11.052 -2.668 1.177 1.00 0.00 H new ATOM 0 HA LYS A 52 12.686 -0.362 0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.530 -2.616 -1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.644 -1.437 -1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.240 -2.030 0.248 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.169 -3.368 0.612 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.812 -4.317 -0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.420 -4.061 -1.881 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.416 -2.224 -3.002 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.414 -1.787 -1.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.726 -2.945 -3.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.666 -3.871 -1.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.699 -4.294 -3.242 1.00 0.00 H new ATOM 860 N THR A 53 9.679 -0.147 -0.638 1.00 0.00 N ATOM 861 CA THR A 53 8.779 0.853 -1.310 1.00 0.00 C ATOM 862 C THR A 53 8.129 1.773 -0.262 1.00 0.00 C ATOM 863 O THR A 53 7.980 2.960 -0.489 1.00 0.00 O ATOM 864 CB THR A 53 7.706 0.039 -2.050 1.00 0.00 C ATOM 865 OG1 THR A 53 8.336 -0.852 -2.960 1.00 0.00 O ATOM 866 CG2 THR A 53 6.782 0.985 -2.818 1.00 0.00 C ATOM 0 H THR A 53 9.231 -1.021 -0.361 1.00 0.00 H new ATOM 0 HA THR A 53 9.335 1.489 -1.999 1.00 0.00 H new ATOM 0 HB THR A 53 7.120 -0.530 -1.328 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.457 -1.725 -2.532 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.022 0.405 -3.342 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.300 1.669 -2.120 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.365 1.556 -3.541 1.00 0.00 H new ATOM 874 N THR A 54 7.744 1.245 0.885 1.00 0.00 N ATOM 875 CA THR A 54 7.109 2.125 1.933 1.00 0.00 C ATOM 876 C THR A 54 8.162 3.053 2.564 1.00 0.00 C ATOM 877 O THR A 54 7.862 4.183 2.903 1.00 0.00 O ATOM 878 CB THR A 54 6.521 1.188 3.002 1.00 0.00 C ATOM 879 OG1 THR A 54 7.549 0.352 3.512 1.00 0.00 O ATOM 880 CG2 THR A 54 5.420 0.326 2.383 1.00 0.00 C ATOM 0 H THR A 54 7.839 0.262 1.138 1.00 0.00 H new ATOM 0 HA THR A 54 6.336 2.755 1.494 1.00 0.00 H new ATOM 0 HB THR A 54 6.098 1.782 3.812 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.395 -0.571 3.220 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.006 -0.336 3.143 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.631 0.969 1.993 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.837 -0.270 1.571 1.00 0.00 H new ATOM 888 N ALA A 55 9.391 2.599 2.724 1.00 0.00 N ATOM 889 CA ALA A 55 10.440 3.487 3.335 1.00 0.00 C ATOM 890 C ALA A 55 11.178 4.272 2.238 1.00 0.00 C ATOM 891 O ALA A 55 11.479 5.439 2.410 1.00 0.00 O ATOM 892 CB ALA A 55 11.413 2.558 4.074 1.00 0.00 C ATOM 0 H ALA A 55 9.708 1.666 2.462 1.00 0.00 H new ATOM 0 HA ALA A 55 9.997 4.216 4.014 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.200 3.151 4.539 1.00 0.00 H new ATOM 0 HB2 ALA A 55 10.874 2.004 4.842 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.857 1.858 3.366 1.00 0.00 H new ATOM 898 N ALA A 56 11.469 3.652 1.112 1.00 0.00 N ATOM 899 CA ALA A 56 12.185 4.389 0.013 1.00 0.00 C ATOM 900 C ALA A 56 11.178 4.940 -1.011 1.00 0.00 C ATOM 901 O ALA A 56 11.317 4.721 -2.202 1.00 0.00 O ATOM 902 CB ALA A 56 13.106 3.366 -0.647 1.00 0.00 C ATOM 0 H ALA A 56 11.244 2.678 0.908 1.00 0.00 H new ATOM 0 HA ALA A 56 12.744 5.239 0.403 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.657 3.842 -1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.809 2.980 0.091 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.511 2.545 -1.046 1.00 0.00 H new ATOM 908 N PHE A 57 10.173 5.655 -0.566 1.00 0.00 N ATOM 909 CA PHE A 57 9.168 6.221 -1.528 1.00 0.00 C ATOM 910 C PHE A 57 9.573 7.646 -1.937 1.00 0.00 C ATOM 911 O PHE A 57 9.779 7.921 -3.105 1.00 0.00 O ATOM 912 CB PHE A 57 7.825 6.236 -0.785 1.00 0.00 C ATOM 913 CG PHE A 57 6.706 5.962 -1.762 1.00 0.00 C ATOM 914 CD1 PHE A 57 6.478 6.837 -2.830 1.00 0.00 C ATOM 915 CD2 PHE A 57 5.896 4.832 -1.598 1.00 0.00 C ATOM 916 CE1 PHE A 57 5.440 6.584 -3.735 1.00 0.00 C ATOM 917 CE2 PHE A 57 4.859 4.577 -2.503 1.00 0.00 C ATOM 918 CZ PHE A 57 4.631 5.454 -3.571 1.00 0.00 C ATOM 0 H PHE A 57 10.003 5.872 0.416 1.00 0.00 H new ATOM 0 HA PHE A 57 9.107 5.626 -2.439 1.00 0.00 H new ATOM 0 HB2 PHE A 57 7.825 5.484 0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.674 7.203 -0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 57 7.103 7.708 -2.956 1.00 0.00 H new ATOM 0 HD2 PHE A 57 6.071 4.157 -0.773 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.264 7.260 -4.559 1.00 0.00 H new ATOM 0 HE2 PHE A 57 4.235 3.704 -2.378 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.830 5.258 -4.269 1.00 0.00 H new ATOM 928 N GLN A 58 9.688 8.556 -0.991 1.00 0.00 N ATOM 929 CA GLN A 58 10.079 9.957 -1.343 1.00 0.00 C ATOM 930 C GLN A 58 10.872 10.600 -0.192 1.00 0.00 C ATOM 931 O GLN A 58 10.547 11.685 0.256 1.00 0.00 O ATOM 932 CB GLN A 58 8.755 10.691 -1.562 1.00 0.00 C ATOM 933 CG GLN A 58 9.012 11.990 -2.328 1.00 0.00 C ATOM 934 CD GLN A 58 7.752 12.864 -2.293 1.00 0.00 C ATOM 935 OE1 GLN A 58 6.652 12.351 -2.226 1.00 0.00 O ATOM 936 NE2 GLN A 58 7.859 14.169 -2.334 1.00 0.00 N ATOM 0 H GLN A 58 9.528 8.386 0.002 1.00 0.00 H new ATOM 0 HA GLN A 58 10.720 9.997 -2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 58 8.064 10.058 -2.119 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.285 10.909 -0.603 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.851 12.526 -1.885 1.00 0.00 H new ATOM 0 HG3 GLN A 58 9.285 11.768 -3.360 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.780 14.604 -2.390 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.021 14.750 -2.310 1.00 0.00 H new ATOM 945 N GLN A 59 11.907 9.944 0.293 1.00 0.00 N ATOM 946 CA GLN A 59 12.706 10.528 1.411 1.00 0.00 C ATOM 947 C GLN A 59 14.165 10.737 0.972 1.00 0.00 C ATOM 948 O GLN A 59 14.674 11.841 1.017 1.00 0.00 O ATOM 949 CB GLN A 59 12.627 9.495 2.537 1.00 0.00 C ATOM 950 CG GLN A 59 13.360 10.024 3.771 1.00 0.00 C ATOM 951 CD GLN A 59 13.526 8.893 4.793 1.00 0.00 C ATOM 952 OE1 GLN A 59 14.629 8.602 5.214 1.00 0.00 O ATOM 953 NE2 GLN A 59 12.475 8.235 5.217 1.00 0.00 N ATOM 0 H GLN A 59 12.227 9.034 -0.039 1.00 0.00 H new ATOM 0 HA GLN A 59 12.327 11.501 1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.585 9.288 2.781 1.00 0.00 H new ATOM 0 HB3 GLN A 59 13.072 8.554 2.213 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.336 10.417 3.486 1.00 0.00 H new ATOM 0 HG3 GLN A 59 12.801 10.849 4.213 1.00 0.00 H new ATOM 0 HE21 GLN A 59 11.548 8.475 4.867 1.00 0.00 H new ATOM 0 HE22 GLN A 59 12.584 7.483 5.897 1.00 0.00 H new ATOM 962 N GLY A 60 14.843 9.689 0.547 1.00 0.00 N ATOM 963 CA GLY A 60 16.263 9.846 0.111 1.00 0.00 C ATOM 964 C GLY A 60 16.541 8.929 -1.090 1.00 0.00 C ATOM 965 O GLY A 60 16.884 9.395 -2.161 1.00 0.00 O ATOM 0 H GLY A 60 14.472 8.741 0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 60 16.458 10.884 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 60 16.935 9.599 0.933 1.00 0.00 H new ATOM 969 N LYS A 61 16.399 7.629 -0.925 1.00 0.00 N ATOM 970 CA LYS A 61 16.659 6.697 -2.063 1.00 0.00 C ATOM 971 C LYS A 61 15.383 5.928 -2.420 1.00 0.00 C ATOM 972 O LYS A 61 14.393 6.110 -1.731 1.00 0.00 O ATOM 973 CB LYS A 61 17.737 5.741 -1.553 1.00 0.00 C ATOM 974 CG LYS A 61 18.454 5.097 -2.741 1.00 0.00 C ATOM 975 CD LYS A 61 18.984 3.720 -2.334 1.00 0.00 C ATOM 976 CE LYS A 61 18.915 2.771 -3.532 1.00 0.00 C ATOM 977 NZ LYS A 61 17.553 2.170 -3.467 1.00 0.00 N ATOM 978 OXT LYS A 61 15.420 5.172 -3.376 1.00 0.00 O ATOM 0 H LYS A 61 16.115 7.181 -0.054 1.00 0.00 H new ATOM 0 HA LYS A 61 16.974 7.223 -2.964 1.00 0.00 H new ATOM 0 HB2 LYS A 61 18.452 6.281 -0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 61 17.288 4.971 -0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 61 17.769 5.000 -3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 61 19.276 5.732 -3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 61 20.012 3.804 -1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 61 18.396 3.322 -1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 61 19.066 3.306 -4.469 1.00 0.00 H new ATOM 0 HE3 LYS A 61 19.688 2.005 -3.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 17.428 1.506 -4.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 17.441 1.662 -2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 16.838 2.923 -3.531 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.755 2.183 -0.391 1.00 0.00 ZN