USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 CYS SG : rot 90:sc= 0.524 USER MOD Set 1.2: A 45 CYS SG : rot -67:sc= -0.734 USER MOD Set 1.3: A 47 ASN : amide:sc= 0.0388 K(o=-5.3,f=-3.6) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -6.43! K(o=-5.3!,f=-3.5) USER MOD Set 1.5: A 61 CYS SG : rot 113:sc= 1.32 USER MOD Set 2.1: A 28 CYS SG : rot 157:sc= 0.657 USER MOD Set 2.2: A 31 CYS SG : rot -41:sc= 1.47 USER MOD Set 2.3: A 50 CYS SG : rot -126:sc= 0.523 USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0604 (180deg=0) USER MOD Single : A 2 SER OG : rot 22:sc= 1.22 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -3:sc= 1 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.155 X(o=-0.16,f=-0.23) USER MOD Single : A 10 HIS : no HD1:sc= -1.02 K(o=-1,f=-2.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.516 K(o=-0.52,f=0.086) USER MOD Single : A 33 LYS NZ :NH3+ -170:sc=-0.00228 (180deg=-0.0892) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -0.527 X(o=-0.53,f=-0.6) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -7.3! C(o=-7.3!,f=-7.9!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= 0 K(o=0,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -54.472 52.868 -31.660 1.00 0.00 N ATOM 2 CA GLY A 1 -53.471 52.649 -30.632 1.00 0.00 C ATOM 3 C GLY A 1 -52.178 52.090 -31.192 1.00 0.00 C ATOM 4 O GLY A 1 -51.888 52.245 -32.378 1.00 0.00 O ATOM 0 H1 GLY A 1 -54.831 53.842 -31.593 1.00 0.00 H new ATOM 0 H2 GLY A 1 -54.045 52.720 -32.597 1.00 0.00 H new ATOM 0 H3 GLY A 1 -55.257 52.199 -31.528 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -53.266 53.591 -30.123 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -53.867 51.962 -29.884 1.00 0.00 H new ATOM 8 N SER A 2 -51.398 51.437 -30.336 1.00 0.00 N ATOM 9 CA SER A 2 -50.125 50.858 -30.750 1.00 0.00 C ATOM 10 C SER A 2 -49.627 49.848 -29.720 1.00 0.00 C ATOM 11 O SER A 2 -50.080 49.838 -28.575 1.00 0.00 O ATOM 12 CB SER A 2 -49.081 51.957 -30.950 1.00 0.00 C ATOM 13 OG SER A 2 -49.212 52.559 -32.226 1.00 0.00 O ATOM 0 H SER A 2 -51.625 51.296 -29.352 1.00 0.00 H new ATOM 0 HA SER A 2 -50.281 50.339 -31.696 1.00 0.00 H new ATOM 0 HB2 SER A 2 -49.192 52.714 -30.174 1.00 0.00 H new ATOM 0 HB3 SER A 2 -48.081 51.537 -30.844 1.00 0.00 H new ATOM 0 HG SER A 2 -50.119 52.411 -32.566 1.00 0.00 H new ATOM 19 N SER A 3 -48.692 49.000 -30.136 1.00 0.00 N ATOM 20 CA SER A 3 -48.134 47.984 -29.251 1.00 0.00 C ATOM 21 C SER A 3 -46.954 47.278 -29.912 1.00 0.00 C ATOM 22 O SER A 3 -46.641 47.524 -31.076 1.00 0.00 O ATOM 23 CB SER A 3 -49.208 46.962 -28.873 1.00 0.00 C ATOM 24 OG SER A 3 -49.595 46.189 -29.996 1.00 0.00 O ATOM 0 H SER A 3 -48.305 48.996 -31.080 1.00 0.00 H new ATOM 0 HA SER A 3 -47.779 48.479 -28.347 1.00 0.00 H new ATOM 0 HB2 SER A 3 -48.830 46.306 -28.089 1.00 0.00 H new ATOM 0 HB3 SER A 3 -50.078 47.478 -28.465 1.00 0.00 H new ATOM 0 HG SER A 3 -50.281 45.543 -29.727 1.00 0.00 H new ATOM 30 N GLY A 4 -46.302 46.398 -29.158 1.00 0.00 N ATOM 31 CA GLY A 4 -45.163 45.669 -29.686 1.00 0.00 C ATOM 32 C GLY A 4 -44.771 44.493 -28.813 1.00 0.00 C ATOM 33 O GLY A 4 -45.275 44.344 -27.700 1.00 0.00 O ATOM 0 H GLY A 4 -46.542 46.177 -28.192 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -45.398 45.311 -30.688 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -44.314 46.346 -29.780 1.00 0.00 H new ATOM 37 N SER A 5 -43.872 43.656 -29.319 1.00 0.00 N ATOM 38 CA SER A 5 -43.417 42.485 -28.579 1.00 0.00 C ATOM 39 C SER A 5 -42.074 41.994 -29.111 1.00 0.00 C ATOM 40 O SER A 5 -41.789 42.102 -30.303 1.00 0.00 O ATOM 41 CB SER A 5 -44.454 41.364 -28.670 1.00 0.00 C ATOM 42 OG SER A 5 -45.644 41.712 -27.984 1.00 0.00 O ATOM 0 H SER A 5 -43.444 43.767 -30.238 1.00 0.00 H new ATOM 0 HA SER A 5 -43.292 42.772 -27.535 1.00 0.00 H new ATOM 0 HB2 SER A 5 -44.681 41.158 -29.716 1.00 0.00 H new ATOM 0 HB3 SER A 5 -44.042 40.448 -28.247 1.00 0.00 H new ATOM 0 HG SER A 5 -45.531 42.587 -27.556 1.00 0.00 H new ATOM 48 N SER A 6 -41.252 41.454 -28.216 1.00 0.00 N ATOM 49 CA SER A 6 -39.936 40.950 -28.593 1.00 0.00 C ATOM 50 C SER A 6 -39.906 39.426 -28.552 1.00 0.00 C ATOM 51 O SER A 6 -39.716 38.769 -29.575 1.00 0.00 O ATOM 52 CB SER A 6 -38.863 41.518 -27.663 1.00 0.00 C ATOM 53 OG SER A 6 -38.825 42.933 -27.731 1.00 0.00 O ATOM 0 H SER A 6 -41.474 41.354 -27.225 1.00 0.00 H new ATOM 0 HA SER A 6 -39.729 41.273 -29.613 1.00 0.00 H new ATOM 0 HB2 SER A 6 -39.063 41.205 -26.638 1.00 0.00 H new ATOM 0 HB3 SER A 6 -37.889 41.112 -27.936 1.00 0.00 H new ATOM 0 HG SER A 6 -38.132 43.271 -27.126 1.00 0.00 H new ATOM 59 N GLY A 7 -40.096 38.868 -27.359 1.00 0.00 N ATOM 60 CA GLY A 7 -40.087 37.425 -27.205 1.00 0.00 C ATOM 61 C GLY A 7 -38.750 36.903 -26.718 1.00 0.00 C ATOM 62 O GLY A 7 -37.739 37.024 -27.411 1.00 0.00 O ATOM 0 H GLY A 7 -40.256 39.390 -26.497 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -40.866 37.133 -26.501 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -40.330 36.959 -28.160 1.00 0.00 H new ATOM 66 N ILE A 8 -38.743 36.321 -25.524 1.00 0.00 N ATOM 67 CA ILE A 8 -37.519 35.779 -24.946 1.00 0.00 C ATOM 68 C ILE A 8 -37.779 34.438 -24.268 1.00 0.00 C ATOM 69 O ILE A 8 -38.614 34.336 -23.368 1.00 0.00 O ATOM 70 CB ILE A 8 -36.903 36.749 -23.920 1.00 0.00 C ATOM 71 CG1 ILE A 8 -36.574 38.087 -24.585 1.00 0.00 C ATOM 72 CG2 ILE A 8 -35.656 36.140 -23.298 1.00 0.00 C ATOM 73 CD1 ILE A 8 -36.380 39.219 -23.601 1.00 0.00 C ATOM 0 H ILE A 8 -39.571 36.212 -24.938 1.00 0.00 H new ATOM 0 HA ILE A 8 -36.817 35.639 -25.768 1.00 0.00 H new ATOM 0 HB ILE A 8 -37.630 36.927 -23.128 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -35.668 37.975 -25.180 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -37.377 38.349 -25.274 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -35.232 36.837 -22.575 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -35.918 35.210 -22.794 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -34.923 35.936 -24.078 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -36.150 40.136 -24.143 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -37.293 39.359 -23.022 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -35.557 38.979 -22.928 1.00 0.00 H new ATOM 85 N HIS A 9 -37.057 33.411 -24.704 1.00 0.00 N ATOM 86 CA HIS A 9 -37.207 32.075 -24.138 1.00 0.00 C ATOM 87 C HIS A 9 -35.898 31.297 -24.226 1.00 0.00 C ATOM 88 O HIS A 9 -35.294 31.198 -25.295 1.00 0.00 O ATOM 89 CB HIS A 9 -38.317 31.313 -24.862 1.00 0.00 C ATOM 90 CG HIS A 9 -39.696 31.739 -24.461 1.00 0.00 C ATOM 91 ND1 HIS A 9 -40.171 31.632 -23.171 1.00 0.00 N ATOM 92 CD2 HIS A 9 -40.704 32.276 -25.188 1.00 0.00 C ATOM 93 CE1 HIS A 9 -41.412 32.084 -23.122 1.00 0.00 C ATOM 94 NE2 HIS A 9 -41.759 32.481 -24.333 1.00 0.00 N ATOM 0 H HIS A 9 -36.362 33.478 -25.448 1.00 0.00 H new ATOM 0 HA HIS A 9 -37.476 32.181 -23.087 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -38.201 31.452 -25.937 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -38.203 30.247 -24.665 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -40.682 32.501 -26.244 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -42.036 32.122 -22.241 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -42.663 32.876 -24.591 1.00 0.00 H new ATOM 102 N HIS A 10 -35.464 30.746 -23.097 1.00 0.00 N ATOM 103 CA HIS A 10 -34.226 29.977 -23.047 1.00 0.00 C ATOM 104 C HIS A 10 -34.030 29.351 -21.670 1.00 0.00 C ATOM 105 O HIS A 10 -33.902 30.057 -20.668 1.00 0.00 O ATOM 106 CB HIS A 10 -33.033 30.869 -23.390 1.00 0.00 C ATOM 107 CG HIS A 10 -31.734 30.127 -23.469 1.00 0.00 C ATOM 108 ND1 HIS A 10 -31.209 29.414 -22.412 1.00 0.00 N ATOM 109 CD2 HIS A 10 -30.854 29.989 -24.488 1.00 0.00 C ATOM 110 CE1 HIS A 10 -30.062 28.871 -22.777 1.00 0.00 C ATOM 111 NE2 HIS A 10 -29.823 29.204 -24.032 1.00 0.00 N ATOM 0 H HIS A 10 -35.952 30.818 -22.204 1.00 0.00 H new ATOM 0 HA HIS A 10 -34.295 29.176 -23.783 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -33.220 31.361 -24.345 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -32.949 31.654 -22.638 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -30.945 30.416 -25.476 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -29.427 28.258 -22.154 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -29.006 28.924 -24.575 1.00 0.00 H new ATOM 119 N LEU A 11 -34.008 28.024 -21.626 1.00 0.00 N ATOM 120 CA LEU A 11 -33.828 27.303 -20.370 1.00 0.00 C ATOM 121 C LEU A 11 -32.956 26.067 -20.572 1.00 0.00 C ATOM 122 O LEU A 11 -33.327 25.123 -21.270 1.00 0.00 O ATOM 123 CB LEU A 11 -35.185 26.895 -19.795 1.00 0.00 C ATOM 124 CG LEU A 11 -35.923 27.967 -18.992 1.00 0.00 C ATOM 125 CD1 LEU A 11 -37.427 27.758 -19.080 1.00 0.00 C ATOM 126 CD2 LEU A 11 -35.465 27.958 -17.541 1.00 0.00 C ATOM 0 H LEU A 11 -34.112 27.425 -22.445 1.00 0.00 H new ATOM 0 HA LEU A 11 -33.327 27.968 -19.666 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -35.826 26.580 -20.618 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -35.039 26.025 -19.154 1.00 0.00 H new ATOM 0 HG LEU A 11 -35.686 28.941 -19.420 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -37.936 28.530 -18.503 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -37.742 27.817 -20.122 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -37.682 26.777 -18.679 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -36.001 28.727 -16.985 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -35.671 26.982 -17.101 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -34.394 28.158 -17.496 1.00 0.00 H new ATOM 138 N PRO A 12 -31.770 26.071 -19.946 1.00 0.00 N ATOM 139 CA PRO A 12 -30.823 24.956 -20.039 1.00 0.00 C ATOM 140 C PRO A 12 -31.316 23.713 -19.308 1.00 0.00 C ATOM 141 O PRO A 12 -32.269 23.758 -18.529 1.00 0.00 O ATOM 142 CB PRO A 12 -29.561 25.506 -19.369 1.00 0.00 C ATOM 143 CG PRO A 12 -30.056 26.558 -18.437 1.00 0.00 C ATOM 144 CD PRO A 12 -31.264 27.163 -19.098 1.00 0.00 C ATOM 0 HA PRO A 12 -30.670 24.636 -21.070 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -29.024 24.723 -18.833 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -28.871 25.921 -20.104 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -30.314 26.131 -17.468 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -29.290 27.313 -18.258 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -32.006 27.480 -18.366 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -31.002 28.042 -19.688 1.00 0.00 H new ATOM 152 N PRO A 13 -30.654 22.574 -19.561 1.00 0.00 N ATOM 153 CA PRO A 13 -31.007 21.297 -18.935 1.00 0.00 C ATOM 154 C PRO A 13 -30.680 21.271 -17.446 1.00 0.00 C ATOM 155 O PRO A 13 -29.673 21.830 -17.011 1.00 0.00 O ATOM 156 CB PRO A 13 -30.145 20.282 -19.689 1.00 0.00 C ATOM 157 CG PRO A 13 -28.983 21.068 -20.188 1.00 0.00 C ATOM 158 CD PRO A 13 -29.508 22.447 -20.478 1.00 0.00 C ATOM 0 HA PRO A 13 -32.077 21.096 -18.994 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -29.823 19.472 -19.034 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -30.697 19.827 -20.511 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -28.187 21.102 -19.444 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -28.562 20.614 -21.085 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -28.755 23.212 -20.289 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -29.813 22.550 -21.519 1.00 0.00 H new ATOM 166 N VAL A 14 -31.537 20.618 -16.667 1.00 0.00 N ATOM 167 CA VAL A 14 -31.338 20.518 -15.226 1.00 0.00 C ATOM 168 C VAL A 14 -31.231 19.063 -14.786 1.00 0.00 C ATOM 169 O VAL A 14 -32.118 18.253 -15.059 1.00 0.00 O ATOM 170 CB VAL A 14 -32.486 21.194 -14.453 1.00 0.00 C ATOM 171 CG1 VAL A 14 -33.819 20.554 -14.808 1.00 0.00 C ATOM 172 CG2 VAL A 14 -32.233 21.122 -12.955 1.00 0.00 C ATOM 0 H VAL A 14 -32.376 20.150 -17.010 1.00 0.00 H new ATOM 0 HA VAL A 14 -30.404 21.033 -14.999 1.00 0.00 H new ATOM 0 HB VAL A 14 -32.527 22.244 -14.742 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -34.618 21.045 -14.252 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -34.001 20.662 -15.877 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -33.795 19.495 -14.550 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -33.054 21.604 -12.424 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -32.165 20.079 -12.647 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -31.299 21.632 -12.719 1.00 0.00 H new ATOM 182 N LYS A 15 -30.140 18.736 -14.102 1.00 0.00 N ATOM 183 CA LYS A 15 -29.916 17.378 -13.621 1.00 0.00 C ATOM 184 C LYS A 15 -29.118 17.386 -12.321 1.00 0.00 C ATOM 185 O LYS A 15 -28.254 18.237 -12.117 1.00 0.00 O ATOM 186 CB LYS A 15 -29.178 16.555 -14.680 1.00 0.00 C ATOM 187 CG LYS A 15 -30.093 15.963 -15.737 1.00 0.00 C ATOM 188 CD LYS A 15 -29.303 15.260 -16.828 1.00 0.00 C ATOM 189 CE LYS A 15 -28.605 16.256 -17.741 1.00 0.00 C ATOM 190 NZ LYS A 15 -28.285 15.662 -19.069 1.00 0.00 N ATOM 0 H LYS A 15 -29.396 19.394 -13.868 1.00 0.00 H new ATOM 0 HA LYS A 15 -30.887 16.923 -13.428 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -28.436 17.187 -15.167 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -28.636 15.748 -14.188 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -30.780 15.256 -15.271 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -30.700 16.754 -16.178 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -28.563 14.600 -16.375 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -29.972 14.633 -17.417 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -29.241 17.130 -17.878 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -27.686 16.601 -17.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -27.810 16.372 -19.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -27.657 14.843 -18.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -29.164 15.356 -19.533 1.00 0.00 H new ATOM 204 N ALA A 16 -29.414 16.431 -11.445 1.00 0.00 N ATOM 205 CA ALA A 16 -28.722 16.326 -10.167 1.00 0.00 C ATOM 206 C ALA A 16 -28.186 14.916 -9.946 1.00 0.00 C ATOM 207 O ALA A 16 -28.935 13.939 -9.916 1.00 0.00 O ATOM 208 CB ALA A 16 -29.652 16.724 -9.029 1.00 0.00 C ATOM 0 H ALA A 16 -30.128 15.719 -11.598 1.00 0.00 H new ATOM 0 HA ALA A 16 -27.873 17.010 -10.185 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -29.122 16.641 -8.080 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -29.982 17.753 -9.172 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -30.519 16.063 -9.020 1.00 0.00 H new ATOM 214 N PRO A 17 -26.859 14.804 -9.789 1.00 0.00 N ATOM 215 CA PRO A 17 -26.194 13.516 -9.568 1.00 0.00 C ATOM 216 C PRO A 17 -26.504 12.931 -8.195 1.00 0.00 C ATOM 217 O PRO A 17 -26.577 13.655 -7.202 1.00 0.00 O ATOM 218 CB PRO A 17 -24.706 13.862 -9.678 1.00 0.00 C ATOM 219 CG PRO A 17 -24.626 15.307 -9.322 1.00 0.00 C ATOM 220 CD PRO A 17 -25.905 15.926 -9.813 1.00 0.00 C ATOM 0 HA PRO A 17 -26.524 12.760 -10.280 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -24.107 13.254 -9.001 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -24.331 13.681 -10.685 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -24.517 15.438 -8.245 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -23.761 15.777 -9.789 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -26.229 16.743 -9.168 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -25.793 16.337 -10.816 1.00 0.00 H new ATOM 402 N HIS A 27 -5.235 5.441 -5.969 1.00 0.00 N ATOM 403 CA HIS A 27 -4.806 5.056 -7.309 1.00 0.00 C ATOM 404 C HIS A 27 -3.291 4.880 -7.365 1.00 0.00 C ATOM 405 O HIS A 27 -2.551 5.552 -6.645 1.00 0.00 O ATOM 406 CB HIS A 27 -5.247 6.106 -8.330 1.00 0.00 C ATOM 407 CG HIS A 27 -5.014 7.515 -7.878 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.989 8.490 -7.924 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.912 8.111 -7.368 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.494 9.625 -7.463 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.235 9.422 -7.118 1.00 0.00 N ATOM 0 HA HIS A 27 -5.274 4.103 -7.554 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.711 5.940 -9.265 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.308 5.972 -8.542 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.955 7.642 -7.190 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.028 10.560 -7.382 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.606 10.124 -6.729 1.00 0.00 H new ATOM 419 N CYS A 28 -2.837 3.972 -8.222 1.00 0.00 N ATOM 420 CA CYS A 28 -1.411 3.706 -8.371 1.00 0.00 C ATOM 421 C CYS A 28 -0.638 5.001 -8.601 1.00 0.00 C ATOM 422 O CYS A 28 -1.128 5.923 -9.254 1.00 0.00 O ATOM 423 CB CYS A 28 -1.170 2.741 -9.533 1.00 0.00 C ATOM 424 SG CYS A 28 0.576 2.274 -9.762 1.00 0.00 S ATOM 0 H CYS A 28 -3.436 3.408 -8.824 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.053 3.249 -7.448 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.758 1.838 -9.369 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.536 3.198 -10.452 1.00 0.00 H new ATOM 0 HG CYS A 28 0.643 1.140 -10.394 1.00 0.00 H new ATOM 429 N PHE A 29 0.575 5.063 -8.061 1.00 0.00 N ATOM 430 CA PHE A 29 1.417 6.245 -8.207 1.00 0.00 C ATOM 431 C PHE A 29 2.360 6.097 -9.398 1.00 0.00 C ATOM 432 O PHE A 29 2.847 7.087 -9.945 1.00 0.00 O ATOM 433 CB PHE A 29 2.224 6.483 -6.929 1.00 0.00 C ATOM 434 CG PHE A 29 2.964 7.790 -6.922 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.280 8.989 -7.048 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.343 7.820 -6.788 1.00 0.00 C ATOM 437 CE1 PHE A 29 2.959 10.193 -7.043 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.026 9.022 -6.781 1.00 0.00 C ATOM 439 CZ PHE A 29 4.333 10.209 -6.908 1.00 0.00 C ATOM 0 H PHE A 29 0.997 4.309 -7.519 1.00 0.00 H new ATOM 0 HA PHE A 29 0.769 7.103 -8.384 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.551 6.451 -6.072 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.938 5.669 -6.803 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.205 8.982 -7.151 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.890 6.894 -6.688 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.415 11.121 -7.145 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.101 9.032 -6.676 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.865 11.149 -6.902 1.00 0.00 H new ATOM 449 N LEU A 30 2.614 4.855 -9.793 1.00 0.00 N ATOM 450 CA LEU A 30 3.499 4.576 -10.918 1.00 0.00 C ATOM 451 C LEU A 30 2.789 4.826 -12.245 1.00 0.00 C ATOM 452 O LEU A 30 3.140 5.745 -12.986 1.00 0.00 O ATOM 453 CB LEU A 30 3.994 3.130 -10.857 1.00 0.00 C ATOM 454 CG LEU A 30 4.843 2.660 -12.039 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.166 3.409 -12.077 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.080 1.159 -11.962 1.00 0.00 C ATOM 0 H LEU A 30 2.220 4.025 -9.351 1.00 0.00 H new ATOM 0 HA LEU A 30 4.353 5.250 -10.851 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.577 3.005 -9.944 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.128 2.474 -10.774 1.00 0.00 H new ATOM 0 HG LEU A 30 4.300 2.875 -12.960 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.757 3.061 -12.925 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.976 4.477 -12.181 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.714 3.226 -11.153 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.686 0.842 -12.811 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.601 0.920 -11.035 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.123 0.638 -11.985 1.00 0.00 H new ATOM 468 N CYS A 31 1.787 4.004 -12.538 1.00 0.00 N ATOM 469 CA CYS A 31 1.025 4.136 -13.774 1.00 0.00 C ATOM 470 C CYS A 31 -0.110 5.142 -13.609 1.00 0.00 C ATOM 471 O CYS A 31 -0.290 6.033 -14.438 1.00 0.00 O ATOM 472 CB CYS A 31 0.461 2.778 -14.197 1.00 0.00 C ATOM 473 SG CYS A 31 -0.594 1.987 -12.940 1.00 0.00 S ATOM 0 H CYS A 31 1.484 3.239 -11.936 1.00 0.00 H new ATOM 0 HA CYS A 31 1.699 4.500 -14.550 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.117 2.906 -15.113 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.289 2.110 -14.433 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.064 2.150 -11.764 1.00 0.00 H new ATOM 478 N GLY A 32 -0.873 4.993 -12.530 1.00 0.00 N ATOM 479 CA GLY A 32 -1.981 5.895 -12.275 1.00 0.00 C ATOM 480 C GLY A 32 -3.326 5.203 -12.372 1.00 0.00 C ATOM 481 O GLY A 32 -4.357 5.854 -12.545 1.00 0.00 O ATOM 0 H GLY A 32 -0.744 4.264 -11.828 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.870 6.330 -11.282 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.947 6.718 -12.989 1.00 0.00 H new ATOM 485 N LYS A 33 -3.318 3.879 -12.261 1.00 0.00 N ATOM 486 CA LYS A 33 -4.546 3.097 -12.337 1.00 0.00 C ATOM 487 C LYS A 33 -5.318 3.166 -11.023 1.00 0.00 C ATOM 488 O LYS A 33 -4.751 2.975 -9.947 1.00 0.00 O ATOM 489 CB LYS A 33 -4.227 1.639 -12.678 1.00 0.00 C ATOM 490 CG LYS A 33 -5.457 0.753 -12.770 1.00 0.00 C ATOM 491 CD LYS A 33 -5.080 -0.718 -12.839 1.00 0.00 C ATOM 492 CE LYS A 33 -4.289 -1.032 -14.099 1.00 0.00 C ATOM 493 NZ LYS A 33 -5.124 -0.900 -15.326 1.00 0.00 N ATOM 0 H LYS A 33 -2.474 3.325 -12.118 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.168 3.520 -13.126 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.693 1.605 -13.628 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.555 1.236 -11.920 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.097 0.926 -11.904 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.036 1.023 -13.653 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.490 -0.985 -11.962 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.983 -1.328 -12.814 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.434 -0.360 -14.168 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.893 -2.046 -14.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.605 -1.282 -16.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.011 -1.429 -15.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.340 0.104 -15.493 1.00 0.00 H new ATOM 507 N LYS A 34 -6.615 3.438 -11.118 1.00 0.00 N ATOM 508 CA LYS A 34 -7.466 3.529 -9.937 1.00 0.00 C ATOM 509 C LYS A 34 -7.385 2.251 -9.108 1.00 0.00 C ATOM 510 O LYS A 34 -7.278 1.151 -9.652 1.00 0.00 O ATOM 511 CB LYS A 34 -8.916 3.792 -10.348 1.00 0.00 C ATOM 512 CG LYS A 34 -9.642 2.554 -10.846 1.00 0.00 C ATOM 513 CD LYS A 34 -9.447 2.358 -12.340 1.00 0.00 C ATOM 514 CE LYS A 34 -10.231 3.384 -13.144 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.615 2.918 -13.438 1.00 0.00 N ATOM 0 H LYS A 34 -7.100 3.599 -12.001 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.111 4.360 -9.327 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.458 4.202 -9.496 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.931 4.551 -11.130 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.276 1.677 -10.312 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -10.706 2.641 -10.625 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -8.387 2.436 -12.583 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.765 1.354 -12.621 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.273 4.323 -12.592 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -9.710 3.588 -14.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.117 3.645 -13.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.575 2.036 -13.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.121 2.748 -12.545 1.00 0.00 H new ATOM 604 N PHE A 41 -2.615 -1.735 -2.438 1.00 0.00 N ATOM 605 CA PHE A 41 -1.485 -2.265 -1.684 1.00 0.00 C ATOM 606 C PHE A 41 -0.532 -1.145 -1.274 1.00 0.00 C ATOM 607 O PHE A 41 -0.628 -0.023 -1.769 1.00 0.00 O ATOM 608 CB PHE A 41 -0.735 -3.309 -2.513 1.00 0.00 C ATOM 609 CG PHE A 41 -1.584 -4.485 -2.905 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.086 -5.345 -1.941 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.878 -4.731 -4.236 1.00 0.00 C ATOM 612 CE1 PHE A 41 -2.867 -6.428 -2.298 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.659 -5.812 -4.599 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.153 -6.662 -3.628 1.00 0.00 C ATOM 0 HA PHE A 41 -1.873 -2.738 -0.782 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.346 -2.835 -3.414 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.124 -3.665 -1.944 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.864 -5.167 -0.899 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.493 -4.071 -4.999 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.253 -7.090 -1.537 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.883 -5.992 -5.640 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.762 -7.508 -3.909 1.00 0.00 H new ATOM 624 N GLU A 42 0.386 -1.460 -0.365 1.00 0.00 N ATOM 625 CA GLU A 42 1.355 -0.481 0.112 1.00 0.00 C ATOM 626 C GLU A 42 2.778 -1.016 -0.016 1.00 0.00 C ATOM 627 O GLU A 42 3.024 -2.209 0.168 1.00 0.00 O ATOM 628 CB GLU A 42 1.066 -0.114 1.569 1.00 0.00 C ATOM 629 CG GLU A 42 1.479 -1.188 2.561 1.00 0.00 C ATOM 630 CD GLU A 42 0.418 -2.257 2.738 1.00 0.00 C ATOM 631 OE1 GLU A 42 -0.777 -1.944 2.559 1.00 0.00 O ATOM 632 OE2 GLU A 42 0.785 -3.408 3.056 1.00 0.00 O ATOM 0 H GLU A 42 0.479 -2.385 0.055 1.00 0.00 H new ATOM 0 HA GLU A 42 1.265 0.412 -0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.587 0.812 1.812 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.001 0.081 1.681 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.405 -1.653 2.223 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.688 -0.725 3.526 1.00 0.00 H new ATOM 639 N CYS A 43 3.712 -0.126 -0.334 1.00 0.00 N ATOM 640 CA CYS A 43 5.111 -0.507 -0.488 1.00 0.00 C ATOM 641 C CYS A 43 5.953 0.034 0.664 1.00 0.00 C ATOM 642 O CYS A 43 5.520 0.922 1.399 1.00 0.00 O ATOM 643 CB CYS A 43 5.658 0.010 -1.820 1.00 0.00 C ATOM 644 SG CYS A 43 7.283 -0.676 -2.273 1.00 0.00 S ATOM 0 H CYS A 43 3.525 0.865 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 43 5.168 -1.595 -0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.944 -0.224 -2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.735 1.096 -1.772 1.00 0.00 H new ATOM 0 HG CYS A 43 7.117 -1.764 -2.965 1.00 0.00 H new ATOM 649 N ARG A 44 7.157 -0.507 0.814 1.00 0.00 N ATOM 650 CA ARG A 44 8.059 -0.080 1.877 1.00 0.00 C ATOM 651 C ARG A 44 8.239 1.435 1.861 1.00 0.00 C ATOM 652 O ARG A 44 8.369 2.067 2.910 1.00 0.00 O ATOM 653 CB ARG A 44 9.418 -0.767 1.728 1.00 0.00 C ATOM 654 CG ARG A 44 9.326 -2.279 1.611 1.00 0.00 C ATOM 655 CD ARG A 44 9.471 -2.953 2.966 1.00 0.00 C ATOM 656 NE ARG A 44 8.246 -2.861 3.757 1.00 0.00 N ATOM 657 CZ ARG A 44 7.854 -3.796 4.615 1.00 0.00 C ATOM 658 NH1 ARG A 44 8.586 -4.887 4.793 1.00 0.00 N ATOM 659 NH2 ARG A 44 6.727 -3.640 5.298 1.00 0.00 N ATOM 0 H ARG A 44 7.531 -1.242 0.213 1.00 0.00 H new ATOM 0 HA ARG A 44 7.617 -0.366 2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.920 -0.373 0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.039 -0.515 2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.369 -2.553 1.168 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.104 -2.641 0.938 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.732 -4.002 2.823 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.292 -2.492 3.514 1.00 0.00 H new ATOM 0 HE ARG A 44 7.660 -2.034 3.644 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.453 -5.010 4.270 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.282 -5.603 5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.161 -2.802 5.164 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.426 -4.358 5.957 1.00 0.00 H new ATOM 673 N CYS A 45 8.245 2.013 0.665 1.00 0.00 N ATOM 674 CA CYS A 45 8.409 3.453 0.511 1.00 0.00 C ATOM 675 C CYS A 45 7.189 4.200 1.042 1.00 0.00 C ATOM 676 O CYS A 45 7.311 5.279 1.620 1.00 0.00 O ATOM 677 CB CYS A 45 8.637 3.808 -0.960 1.00 0.00 C ATOM 678 SG CYS A 45 7.452 3.029 -2.104 1.00 0.00 S ATOM 0 H CYS A 45 8.138 1.505 -0.213 1.00 0.00 H new ATOM 0 HA CYS A 45 9.280 3.757 1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.579 4.890 -1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.647 3.511 -1.242 1.00 0.00 H new ATOM 0 HG CYS A 45 7.636 1.742 -2.109 1.00 0.00 H new ATOM 683 N GLY A 46 6.011 3.616 0.843 1.00 0.00 N ATOM 684 CA GLY A 46 4.786 4.239 1.307 1.00 0.00 C ATOM 685 C GLY A 46 3.950 4.793 0.171 1.00 0.00 C ATOM 686 O GLY A 46 3.186 5.740 0.357 1.00 0.00 O ATOM 0 H GLY A 46 5.884 2.722 0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.199 3.508 1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.031 5.044 1.999 1.00 0.00 H new ATOM 690 N ASN A 47 4.095 4.203 -1.011 1.00 0.00 N ATOM 691 CA ASN A 47 3.349 4.645 -2.183 1.00 0.00 C ATOM 692 C ASN A 47 2.319 3.599 -2.599 1.00 0.00 C ATOM 693 O ASN A 47 2.628 2.412 -2.692 1.00 0.00 O ATOM 694 CB ASN A 47 4.303 4.927 -3.345 1.00 0.00 C ATOM 695 CG ASN A 47 5.029 6.250 -3.189 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.405 7.297 -3.017 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.355 6.207 -3.247 1.00 0.00 N ATOM 0 H ASN A 47 4.723 3.417 -1.182 1.00 0.00 H new ATOM 0 HA ASN A 47 2.823 5.564 -1.922 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.033 4.121 -3.416 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.742 4.932 -4.279 1.00 0.00 H new ATOM 0 HD21 ASN A 47 6.898 7.065 -3.147 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.831 5.316 -3.391 1.00 0.00 H new ATOM 704 N ASN A 48 1.094 4.049 -2.849 1.00 0.00 N ATOM 705 CA ASN A 48 0.018 3.152 -3.255 1.00 0.00 C ATOM 706 C ASN A 48 0.137 2.794 -4.733 1.00 0.00 C ATOM 707 O ASN A 48 0.052 3.663 -5.602 1.00 0.00 O ATOM 708 CB ASN A 48 -1.343 3.797 -2.982 1.00 0.00 C ATOM 709 CG ASN A 48 -2.477 3.071 -3.679 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.932 2.022 -3.222 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.939 3.627 -4.793 1.00 0.00 N ATOM 0 H ASN A 48 0.821 5.029 -2.778 1.00 0.00 H new ATOM 0 HA ASN A 48 0.102 2.236 -2.670 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.528 3.808 -1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.323 4.836 -3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.701 3.184 -5.306 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.532 4.497 -5.135 1.00 0.00 H new ATOM 718 N PHE A 49 0.332 1.510 -5.012 1.00 0.00 N ATOM 719 CA PHE A 49 0.463 1.037 -6.385 1.00 0.00 C ATOM 720 C PHE A 49 -0.592 -0.020 -6.699 1.00 0.00 C ATOM 721 O PHE A 49 -1.216 -0.579 -5.796 1.00 0.00 O ATOM 722 CB PHE A 49 1.862 0.461 -6.618 1.00 0.00 C ATOM 723 CG PHE A 49 2.965 1.449 -6.366 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.124 2.554 -7.186 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.845 1.271 -5.310 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.138 3.465 -6.957 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.860 2.179 -5.076 1.00 0.00 C ATOM 728 CZ PHE A 49 5.008 3.276 -5.901 1.00 0.00 C ATOM 0 H PHE A 49 0.403 0.778 -4.305 1.00 0.00 H new ATOM 0 HA PHE A 49 0.312 1.886 -7.051 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.003 -0.403 -5.969 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.933 0.103 -7.645 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.448 2.706 -8.014 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.736 0.413 -4.663 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.250 4.323 -7.603 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.537 2.031 -4.248 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.803 3.985 -5.721 1.00 0.00 H new ATOM 738 N CYS A 50 -0.787 -0.288 -7.986 1.00 0.00 N ATOM 739 CA CYS A 50 -1.767 -1.276 -8.421 1.00 0.00 C ATOM 740 C CYS A 50 -1.246 -2.693 -8.199 1.00 0.00 C ATOM 741 O CYS A 50 -0.065 -2.894 -7.917 1.00 0.00 O ATOM 742 CB CYS A 50 -2.106 -1.071 -9.899 1.00 0.00 C ATOM 743 SG CYS A 50 -0.694 -1.303 -11.025 1.00 0.00 S ATOM 0 H CYS A 50 -0.279 0.165 -8.746 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.670 -1.143 -7.826 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.898 -1.766 -10.179 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.503 -0.065 -10.034 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.554 -0.246 -11.769 1.00 0.00 H new ATOM 748 N ALA A 51 -2.136 -3.672 -8.330 1.00 0.00 N ATOM 749 CA ALA A 51 -1.766 -5.070 -8.146 1.00 0.00 C ATOM 750 C ALA A 51 -0.601 -5.453 -9.052 1.00 0.00 C ATOM 751 O ALA A 51 0.190 -6.336 -8.721 1.00 0.00 O ATOM 752 CB ALA A 51 -2.963 -5.971 -8.412 1.00 0.00 C ATOM 0 H ALA A 51 -3.118 -3.522 -8.563 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.447 -5.204 -7.112 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.673 -7.012 -8.271 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.767 -5.721 -7.720 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.307 -5.826 -9.436 1.00 0.00 H new ATOM 758 N SER A 52 -0.503 -4.785 -10.196 1.00 0.00 N ATOM 759 CA SER A 52 0.564 -5.059 -11.152 1.00 0.00 C ATOM 760 C SER A 52 1.878 -4.432 -10.695 1.00 0.00 C ATOM 761 O SER A 52 2.954 -4.989 -10.915 1.00 0.00 O ATOM 762 CB SER A 52 0.186 -4.527 -12.536 1.00 0.00 C ATOM 763 OG SER A 52 0.931 -5.176 -13.553 1.00 0.00 O ATOM 0 H SER A 52 -1.149 -4.050 -10.484 1.00 0.00 H new ATOM 0 HA SER A 52 0.698 -6.139 -11.210 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.880 -4.678 -12.709 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.366 -3.453 -12.578 1.00 0.00 H new ATOM 0 HG SER A 52 0.670 -4.820 -14.428 1.00 0.00 H new ATOM 769 N HIS A 53 1.781 -3.270 -10.058 1.00 0.00 N ATOM 770 CA HIS A 53 2.962 -2.566 -9.569 1.00 0.00 C ATOM 771 C HIS A 53 2.954 -2.487 -8.045 1.00 0.00 C ATOM 772 O HIS A 53 3.562 -1.592 -7.458 1.00 0.00 O ATOM 773 CB HIS A 53 3.026 -1.160 -10.164 1.00 0.00 C ATOM 774 CG HIS A 53 2.944 -1.138 -11.660 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.547 -0.028 -12.375 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.211 -2.098 -12.575 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.572 -0.307 -13.666 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.973 -1.557 -13.814 1.00 0.00 N ATOM 0 H HIS A 53 0.898 -2.796 -9.868 1.00 0.00 H new ATOM 0 HA HIS A 53 3.844 -3.125 -9.882 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.210 -0.564 -9.755 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.956 -0.684 -9.852 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.549 -3.103 -12.369 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.309 0.371 -14.464 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.087 -2.041 -14.704 1.00 0.00 H new ATOM 786 N ARG A 54 2.261 -3.427 -7.412 1.00 0.00 N ATOM 787 CA ARG A 54 2.173 -3.462 -5.957 1.00 0.00 C ATOM 788 C ARG A 54 3.515 -3.845 -5.340 1.00 0.00 C ATOM 789 O ARG A 54 3.827 -3.450 -4.216 1.00 0.00 O ATOM 790 CB ARG A 54 1.094 -4.453 -5.514 1.00 0.00 C ATOM 791 CG ARG A 54 1.516 -5.908 -5.638 1.00 0.00 C ATOM 792 CD ARG A 54 0.396 -6.849 -5.224 1.00 0.00 C ATOM 793 NE ARG A 54 0.909 -8.115 -4.707 1.00 0.00 N ATOM 794 CZ ARG A 54 0.153 -9.192 -4.518 1.00 0.00 C ATOM 795 NH1 ARG A 54 -1.141 -9.156 -4.804 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.693 -10.308 -4.044 1.00 0.00 N ATOM 0 H ARG A 54 1.752 -4.175 -7.884 1.00 0.00 H new ATOM 0 HA ARG A 54 1.905 -2.464 -5.610 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.828 -4.248 -4.477 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.197 -4.291 -6.111 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.807 -6.117 -6.667 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.393 -6.088 -5.016 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.218 -6.369 -4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.250 -7.042 -6.080 1.00 0.00 H new ATOM 0 HE ARG A 54 1.901 -8.176 -4.479 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.559 -8.301 -5.170 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.719 -9.984 -4.658 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.689 -10.340 -3.825 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.112 -11.134 -3.899 1.00 0.00 H new ATOM 810 N TYR A 55 4.303 -4.615 -6.081 1.00 0.00 N ATOM 811 CA TYR A 55 5.610 -5.053 -5.606 1.00 0.00 C ATOM 812 C TYR A 55 6.641 -3.937 -5.740 1.00 0.00 C ATOM 813 O TYR A 55 6.538 -3.084 -6.622 1.00 0.00 O ATOM 814 CB TYR A 55 6.072 -6.286 -6.385 1.00 0.00 C ATOM 815 CG TYR A 55 4.965 -7.280 -6.658 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.098 -7.107 -7.730 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.788 -8.392 -5.844 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.085 -8.012 -7.982 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.779 -9.303 -6.090 1.00 0.00 C ATOM 820 CZ TYR A 55 2.930 -9.108 -7.160 1.00 0.00 C ATOM 821 OH TYR A 55 1.923 -10.013 -7.409 1.00 0.00 O ATOM 0 H TYR A 55 4.060 -4.949 -7.013 1.00 0.00 H new ATOM 0 HA TYR A 55 5.517 -5.312 -4.551 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.503 -5.966 -7.333 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.865 -6.783 -5.826 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.218 -6.251 -8.377 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.450 -8.547 -5.005 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.418 -7.862 -8.818 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.655 -10.163 -5.448 1.00 0.00 H new ATOM 0 HH TYR A 55 1.952 -10.727 -6.738 1.00 0.00 H new ATOM 831 N ALA A 56 7.636 -3.950 -4.859 1.00 0.00 N ATOM 832 CA ALA A 56 8.688 -2.942 -4.880 1.00 0.00 C ATOM 833 C ALA A 56 9.480 -3.001 -6.181 1.00 0.00 C ATOM 834 O ALA A 56 9.605 -2.002 -6.888 1.00 0.00 O ATOM 835 CB ALA A 56 9.615 -3.122 -3.687 1.00 0.00 C ATOM 0 H ALA A 56 7.735 -4.648 -4.122 1.00 0.00 H new ATOM 0 HA ALA A 56 8.218 -1.961 -4.816 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.396 -2.362 -3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.044 -3.021 -2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.070 -4.112 -3.726 1.00 0.00 H new ATOM 841 N GLU A 57 10.013 -4.179 -6.491 1.00 0.00 N ATOM 842 CA GLU A 57 10.795 -4.367 -7.708 1.00 0.00 C ATOM 843 C GLU A 57 10.005 -3.923 -8.936 1.00 0.00 C ATOM 844 O GLU A 57 10.550 -3.301 -9.846 1.00 0.00 O ATOM 845 CB GLU A 57 11.206 -5.833 -7.855 1.00 0.00 C ATOM 846 CG GLU A 57 10.029 -6.790 -7.942 1.00 0.00 C ATOM 847 CD GLU A 57 10.402 -8.210 -7.563 1.00 0.00 C ATOM 848 OE1 GLU A 57 10.918 -8.940 -8.435 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.178 -8.592 -6.395 1.00 0.00 O ATOM 0 H GLU A 57 9.918 -5.017 -5.917 1.00 0.00 H new ATOM 0 HA GLU A 57 11.692 -3.752 -7.632 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.819 -5.942 -8.750 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.829 -6.114 -7.006 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.232 -6.440 -7.286 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.633 -6.781 -8.957 1.00 0.00 H new ATOM 856 N ALA A 58 8.716 -4.248 -8.953 1.00 0.00 N ATOM 857 CA ALA A 58 7.850 -3.883 -10.067 1.00 0.00 C ATOM 858 C ALA A 58 8.030 -2.416 -10.443 1.00 0.00 C ATOM 859 O ALA A 58 8.037 -2.064 -11.624 1.00 0.00 O ATOM 860 CB ALA A 58 6.396 -4.166 -9.720 1.00 0.00 C ATOM 0 H ALA A 58 8.249 -4.764 -8.207 1.00 0.00 H new ATOM 0 HA ALA A 58 8.131 -4.490 -10.928 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.761 -3.889 -10.561 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.273 -5.228 -9.507 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.111 -3.585 -8.843 1.00 0.00 H new ATOM 866 N HIS A 59 8.176 -1.564 -9.434 1.00 0.00 N ATOM 867 CA HIS A 59 8.355 -0.134 -9.660 1.00 0.00 C ATOM 868 C HIS A 59 9.721 0.327 -9.159 1.00 0.00 C ATOM 869 O HIS A 59 9.860 1.432 -8.636 1.00 0.00 O ATOM 870 CB HIS A 59 7.249 0.657 -8.962 1.00 0.00 C ATOM 871 CG HIS A 59 7.265 0.522 -7.470 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.420 -0.322 -6.782 1.00 0.00 N ATOM 873 CD2 HIS A 59 8.033 1.129 -6.535 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.666 -0.227 -5.487 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.640 0.647 -5.311 1.00 0.00 N ATOM 0 H HIS A 59 8.174 -1.839 -8.452 1.00 0.00 H new ATOM 0 HA HIS A 59 8.299 0.049 -10.733 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.346 1.711 -9.224 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.282 0.323 -9.338 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.715 -0.925 -7.206 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.810 1.857 -6.718 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.157 -0.772 -4.706 1.00 0.00 H new ATOM 883 N GLY A 60 10.726 -0.528 -9.322 1.00 0.00 N ATOM 884 CA GLY A 60 12.066 -0.189 -8.880 1.00 0.00 C ATOM 885 C GLY A 60 12.067 0.629 -7.604 1.00 0.00 C ATOM 886 O GLY A 60 12.585 1.745 -7.574 1.00 0.00 O ATOM 0 H GLY A 60 10.636 -1.449 -9.752 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.635 -1.105 -8.721 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.574 0.370 -9.666 1.00 0.00 H new ATOM 890 N CYS A 61 11.484 0.074 -6.547 1.00 0.00 N ATOM 891 CA CYS A 61 11.417 0.760 -5.262 1.00 0.00 C ATOM 892 C CYS A 61 12.719 1.501 -4.973 1.00 0.00 C ATOM 893 O CYS A 61 13.777 1.142 -5.487 1.00 0.00 O ATOM 894 CB CYS A 61 11.126 -0.240 -4.141 1.00 0.00 C ATOM 895 SG CYS A 61 10.537 0.525 -2.597 1.00 0.00 S ATOM 0 H CYS A 61 11.051 -0.849 -6.555 1.00 0.00 H new ATOM 0 HA CYS A 61 10.608 1.489 -5.309 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.378 -0.952 -4.489 1.00 0.00 H new ATOM 0 HB3 CYS A 61 12.033 -0.807 -3.930 1.00 0.00 H new ATOM 0 HG CYS A 61 9.300 0.183 -2.388 1.00 0.00 H new ATOM 900 N ASN A 62 12.631 2.538 -4.146 1.00 0.00 N ATOM 901 CA ASN A 62 13.802 3.331 -3.788 1.00 0.00 C ATOM 902 C ASN A 62 14.115 3.198 -2.301 1.00 0.00 C ATOM 903 O ASN A 62 15.272 3.038 -1.911 1.00 0.00 O ATOM 904 CB ASN A 62 13.576 4.802 -4.144 1.00 0.00 C ATOM 905 CG ASN A 62 13.848 5.091 -5.607 1.00 0.00 C ATOM 906 OD1 ASN A 62 13.549 4.275 -6.479 1.00 0.00 O ATOM 907 ND2 ASN A 62 14.417 6.259 -5.883 1.00 0.00 N ATOM 0 H ASN A 62 11.762 2.849 -3.712 1.00 0.00 H new ATOM 0 HA ASN A 62 14.653 2.954 -4.355 1.00 0.00 H new ATOM 0 HB2 ASN A 62 12.548 5.076 -3.907 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.223 5.426 -3.527 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.623 6.510 -6.850 1.00 0.00 H new ATOM 0 HD22 ASN A 62 14.648 6.905 -5.128 1.00 0.00 H new