USER MOD reduce.3.24.130724 H: found=0, std=0, add=636, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 633 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 1 MET N :NH3+ -118:sc= -0.866 (180deg=-5.44!) USER MOD Set 1.2: A 63 SER OG : rot 180:sc= 0.881 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0382) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.271 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot -62:sc= 0.861 USER MOD Single : A 17 SER OG : rot -57:sc= 0.628 USER MOD Single : A 19 THR OG1 : rot -173:sc= 0.421 USER MOD Single : A 22 ASN : amide:sc= -0.146 K(o=-0.15,f=-2.1!) USER MOD Single : A 23 THR OG1 : rot 162:sc= 1.2 USER MOD Single : A 28 LYS NZ :NH3+ -119:sc= 0.205 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -51:sc= 1.15 USER MOD Single : A 40 ASN : amide:sc= -2.09 X(o=-2.1,f=-2.3) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 110:sc= -0.659 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.0507 K(o=-0.051,f=-1.2) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 MET CE :methyl 144:sc= 0 (180deg=-0.7) USER MOD Single : A 67 THR OG1 : rot 56:sc= 0.303 USER MOD Single : A 69 HIS : no HE2:sc= -4.77! C(o=-4.8!,f=-6.4!) USER MOD Single : A 70 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.520 -0.306 0.291 1.00 70.44 N ATOM 2 CA MET A 1 2.340 -0.378 -0.913 1.00 63.00 C ATOM 3 C MET A 1 1.683 -1.263 -1.967 1.00 30.50 C ATOM 4 O MET A 1 1.265 -0.784 -3.022 1.00 20.30 O ATOM 5 CB MET A 1 3.733 -0.914 -0.576 1.00 32.52 C ATOM 6 CG MET A 1 4.800 -0.509 -1.580 1.00 12.35 C ATOM 7 SD MET A 1 6.442 -1.098 -1.124 1.00 11.21 S ATOM 8 CE MET A 1 7.444 0.321 -1.562 1.00 61.51 C ATOM 0 H1 MET A 1 1.224 0.678 0.451 1.00 70.44 H new ATOM 0 H2 MET A 1 0.679 -0.906 0.175 1.00 70.44 H new ATOM 0 H3 MET A 1 2.072 -0.638 1.107 1.00 70.44 H new ATOM 0 HA MET A 1 2.434 0.629 -1.318 1.00 63.00 H new ATOM 0 HB2 MET A 1 4.021 -0.556 0.412 1.00 32.52 H new ATOM 0 HB3 MET A 1 3.691 -2.002 -0.522 1.00 32.52 H new ATOM 0 HG2 MET A 1 4.537 -0.902 -2.562 1.00 12.35 H new ATOM 0 HG3 MET A 1 4.819 0.577 -1.666 1.00 12.35 H new ATOM 0 HE1 MET A 1 8.490 0.111 -1.338 1.00 61.51 H new ATOM 0 HE2 MET A 1 7.335 0.528 -2.627 1.00 61.51 H new ATOM 0 HE3 MET A 1 7.117 1.188 -0.988 1.00 61.51 H new ATOM 18 N LEU A 2 1.595 -2.556 -1.675 1.00 71.54 N ATOM 19 CA LEU A 2 0.988 -3.509 -2.599 1.00 23.44 C ATOM 20 C LEU A 2 -0.381 -3.957 -2.097 1.00 63.40 C ATOM 21 O LEU A 2 -0.518 -4.420 -0.964 1.00 22.23 O ATOM 22 CB LEU A 2 1.900 -4.724 -2.781 1.00 30.12 C ATOM 23 CG LEU A 2 1.303 -5.901 -3.553 1.00 64.22 C ATOM 24 CD1 LEU A 2 2.361 -6.557 -4.427 1.00 23.42 C ATOM 25 CD2 LEU A 2 0.697 -6.915 -2.595 1.00 35.43 C ATOM 0 H LEU A 2 1.936 -2.969 -0.807 1.00 71.54 H new ATOM 0 HA LEU A 2 0.857 -3.013 -3.561 1.00 23.44 H new ATOM 0 HB2 LEU A 2 2.805 -4.400 -3.295 1.00 30.12 H new ATOM 0 HB3 LEU A 2 2.202 -5.078 -1.795 1.00 30.12 H new ATOM 0 HG LEU A 2 0.510 -5.523 -4.199 1.00 64.22 H new ATOM 0 HD11 LEU A 2 1.918 -7.393 -4.969 1.00 23.42 H new ATOM 0 HD12 LEU A 2 2.749 -5.828 -5.138 1.00 23.42 H new ATOM 0 HD13 LEU A 2 3.175 -6.921 -3.801 1.00 23.42 H new ATOM 0 HD21 LEU A 2 0.277 -7.746 -3.162 1.00 35.43 H new ATOM 0 HD22 LEU A 2 1.470 -7.288 -1.923 1.00 35.43 H new ATOM 0 HD23 LEU A 2 -0.091 -6.439 -2.012 1.00 35.43 H new ATOM 37 N LEU A 3 -1.391 -3.819 -2.948 1.00 71.23 N ATOM 38 CA LEU A 3 -2.750 -4.212 -2.593 1.00 14.03 C ATOM 39 C LEU A 3 -3.442 -4.902 -3.764 1.00 40.43 C ATOM 40 O LEU A 3 -3.177 -4.591 -4.926 1.00 32.20 O ATOM 41 CB LEU A 3 -3.558 -2.988 -2.157 1.00 74.41 C ATOM 42 CG LEU A 3 -4.122 -2.121 -3.283 1.00 0.30 C ATOM 43 CD1 LEU A 3 -5.031 -1.039 -2.720 1.00 22.24 C ATOM 44 CD2 LEU A 3 -2.994 -1.502 -4.095 1.00 44.12 C ATOM 0 H LEU A 3 -1.295 -3.438 -3.889 1.00 71.23 H new ATOM 0 HA LEU A 3 -2.693 -4.917 -1.763 1.00 14.03 H new ATOM 0 HB2 LEU A 3 -4.387 -3.327 -1.536 1.00 74.41 H new ATOM 0 HB3 LEU A 3 -2.923 -2.364 -1.528 1.00 74.41 H new ATOM 0 HG LEU A 3 -4.713 -2.756 -3.943 1.00 0.30 H new ATOM 0 HD11 LEU A 3 -5.423 -0.432 -3.536 1.00 22.24 H new ATOM 0 HD12 LEU A 3 -5.858 -1.502 -2.183 1.00 22.24 H new ATOM 0 HD13 LEU A 3 -4.464 -0.406 -2.037 1.00 22.24 H new ATOM 0 HD21 LEU A 3 -3.414 -0.888 -4.892 1.00 44.12 H new ATOM 0 HD22 LEU A 3 -2.377 -0.881 -3.446 1.00 44.12 H new ATOM 0 HD23 LEU A 3 -2.382 -2.293 -4.530 1.00 44.12 H new ATOM 56 N LYS A 4 -4.331 -5.838 -3.452 1.00 15.23 N ATOM 57 CA LYS A 4 -5.065 -6.570 -4.477 1.00 50.13 C ATOM 58 C LYS A 4 -6.554 -6.242 -4.420 1.00 44.45 C ATOM 59 O LYS A 4 -7.242 -6.597 -3.464 1.00 22.14 O ATOM 60 CB LYS A 4 -4.857 -8.076 -4.305 1.00 32.31 C ATOM 61 CG LYS A 4 -5.801 -8.920 -5.143 1.00 73.44 C ATOM 62 CD LYS A 4 -6.912 -9.521 -4.298 1.00 62.52 C ATOM 63 CE LYS A 4 -6.676 -11.001 -4.038 1.00 63.44 C ATOM 64 NZ LYS A 4 -7.475 -11.496 -2.883 1.00 62.23 N ATOM 0 H LYS A 4 -4.561 -6.108 -2.496 1.00 15.23 H new ATOM 0 HA LYS A 4 -4.681 -6.265 -5.450 1.00 50.13 H new ATOM 0 HB2 LYS A 4 -3.829 -8.325 -4.569 1.00 32.31 H new ATOM 0 HB3 LYS A 4 -4.988 -8.335 -3.254 1.00 32.31 H new ATOM 0 HG2 LYS A 4 -6.235 -8.307 -5.933 1.00 73.44 H new ATOM 0 HG3 LYS A 4 -5.241 -9.718 -5.630 1.00 73.44 H new ATOM 0 HD2 LYS A 4 -6.977 -8.989 -3.349 1.00 62.52 H new ATOM 0 HD3 LYS A 4 -7.868 -9.387 -4.804 1.00 62.52 H new ATOM 0 HE2 LYS A 4 -6.935 -11.572 -4.930 1.00 63.44 H new ATOM 0 HE3 LYS A 4 -5.617 -11.172 -3.846 1.00 63.44 H new ATOM 0 HZ1 LYS A 4 -7.187 -12.469 -2.653 1.00 62.23 H new ATOM 0 HZ2 LYS A 4 -7.311 -10.882 -2.059 1.00 62.23 H new ATOM 0 HZ3 LYS A 4 -8.485 -11.483 -3.129 1.00 62.23 H new ATOM 78 N VAL A 5 -7.045 -5.562 -5.452 1.00 70.40 N ATOM 79 CA VAL A 5 -8.453 -5.189 -5.520 1.00 43.35 C ATOM 80 C VAL A 5 -9.192 -6.022 -6.561 1.00 54.31 C ATOM 81 O VAL A 5 -8.762 -6.126 -7.710 1.00 21.01 O ATOM 82 CB VAL A 5 -8.621 -3.696 -5.860 1.00 11.32 C ATOM 83 CG1 VAL A 5 -8.032 -2.828 -4.758 1.00 44.15 C ATOM 84 CG2 VAL A 5 -7.978 -3.379 -7.201 1.00 50.15 C ATOM 0 H VAL A 5 -6.489 -5.259 -6.251 1.00 70.40 H new ATOM 0 HA VAL A 5 -8.880 -5.381 -4.536 1.00 43.35 H new ATOM 0 HB VAL A 5 -9.686 -3.476 -5.933 1.00 11.32 H new ATOM 0 HG11 VAL A 5 -8.160 -1.777 -5.016 1.00 44.15 H new ATOM 0 HG12 VAL A 5 -8.544 -3.036 -3.818 1.00 44.15 H new ATOM 0 HG13 VAL A 5 -6.970 -3.048 -4.650 1.00 44.15 H new ATOM 0 HG21 VAL A 5 -8.106 -2.320 -7.425 1.00 50.15 H new ATOM 0 HG22 VAL A 5 -6.915 -3.615 -7.159 1.00 50.15 H new ATOM 0 HG23 VAL A 5 -8.451 -3.975 -7.981 1.00 50.15 H new ATOM 94 N LYS A 6 -10.309 -6.614 -6.152 1.00 13.22 N ATOM 95 CA LYS A 6 -11.112 -7.437 -7.048 1.00 71.22 C ATOM 96 C LYS A 6 -12.580 -7.026 -6.996 1.00 31.31 C ATOM 97 O LYS A 6 -13.188 -6.990 -5.926 1.00 33.34 O ATOM 98 CB LYS A 6 -10.972 -8.916 -6.679 1.00 1.44 C ATOM 99 CG LYS A 6 -11.395 -9.229 -5.254 1.00 22.21 C ATOM 100 CD LYS A 6 -10.805 -10.545 -4.774 1.00 0.31 C ATOM 101 CE LYS A 6 -11.890 -11.511 -4.324 1.00 72.03 C ATOM 102 NZ LYS A 6 -11.358 -12.887 -4.122 1.00 74.34 N ATOM 0 H LYS A 6 -10.679 -6.539 -5.204 1.00 13.22 H new ATOM 0 HA LYS A 6 -10.747 -7.286 -8.064 1.00 71.22 H new ATOM 0 HB2 LYS A 6 -11.572 -9.512 -7.367 1.00 1.44 H new ATOM 0 HB3 LYS A 6 -9.934 -9.220 -6.816 1.00 1.44 H new ATOM 0 HG2 LYS A 6 -11.075 -8.423 -4.593 1.00 22.21 H new ATOM 0 HG3 LYS A 6 -12.483 -9.275 -5.198 1.00 22.21 H new ATOM 0 HD2 LYS A 6 -10.223 -10.998 -5.576 1.00 0.31 H new ATOM 0 HD3 LYS A 6 -10.118 -10.357 -3.949 1.00 0.31 H new ATOM 0 HE2 LYS A 6 -12.333 -11.153 -3.395 1.00 72.03 H new ATOM 0 HE3 LYS A 6 -12.686 -11.535 -5.068 1.00 72.03 H new ATOM 0 HZ1 LYS A 6 -12.128 -13.515 -3.816 1.00 74.34 H new ATOM 0 HZ2 LYS A 6 -10.958 -13.239 -5.015 1.00 74.34 H new ATOM 0 HZ3 LYS A 6 -10.616 -12.869 -3.394 1.00 74.34 H new ATOM 116 N THR A 7 -13.146 -6.718 -8.159 1.00 4.01 N ATOM 117 CA THR A 7 -14.542 -6.310 -8.246 1.00 31.25 C ATOM 118 C THR A 7 -15.458 -7.517 -8.412 1.00 31.31 C ATOM 119 O THR A 7 -14.992 -8.645 -8.575 1.00 72.10 O ATOM 120 CB THR A 7 -14.772 -5.340 -9.419 1.00 52.33 C ATOM 121 OG1 THR A 7 -16.119 -4.854 -9.397 1.00 32.31 O ATOM 122 CG2 THR A 7 -14.497 -6.024 -10.750 1.00 23.45 C ATOM 0 H THR A 7 -12.658 -6.744 -9.054 1.00 4.01 H new ATOM 0 HA THR A 7 -14.781 -5.801 -7.312 1.00 31.25 H new ATOM 0 HB THR A 7 -14.082 -4.503 -9.309 1.00 52.33 H new ATOM 0 HG1 THR A 7 -16.256 -4.236 -10.145 1.00 32.31 H new ATOM 0 HG21 THR A 7 -14.666 -5.319 -11.563 1.00 23.45 H new ATOM 0 HG22 THR A 7 -13.463 -6.367 -10.776 1.00 23.45 H new ATOM 0 HG23 THR A 7 -15.165 -6.878 -10.865 1.00 23.45 H new ATOM 130 N VAL A 8 -16.764 -7.273 -8.370 1.00 72.55 N ATOM 131 CA VAL A 8 -17.746 -8.341 -8.519 1.00 12.13 C ATOM 132 C VAL A 8 -17.651 -8.988 -9.896 1.00 54.50 C ATOM 133 O VAL A 8 -18.190 -10.071 -10.123 1.00 11.21 O ATOM 134 CB VAL A 8 -19.180 -7.818 -8.307 1.00 25.45 C ATOM 135 CG1 VAL A 8 -19.571 -6.864 -9.424 1.00 40.22 C ATOM 136 CG2 VAL A 8 -20.161 -8.977 -8.216 1.00 23.31 C ATOM 0 H VAL A 8 -17.167 -6.346 -8.234 1.00 72.55 H new ATOM 0 HA VAL A 8 -17.522 -9.086 -7.755 1.00 12.13 H new ATOM 0 HB VAL A 8 -19.213 -7.269 -7.366 1.00 25.45 H new ATOM 0 HG11 VAL A 8 -20.587 -6.505 -9.257 1.00 40.22 H new ATOM 0 HG12 VAL A 8 -18.884 -6.017 -9.436 1.00 40.22 H new ATOM 0 HG13 VAL A 8 -19.523 -7.384 -10.381 1.00 40.22 H new ATOM 0 HG21 VAL A 8 -21.169 -8.590 -8.066 1.00 23.31 H new ATOM 0 HG22 VAL A 8 -20.128 -9.555 -9.139 1.00 23.31 H new ATOM 0 HG23 VAL A 8 -19.890 -9.618 -7.377 1.00 23.31 H new ATOM 146 N SER A 9 -16.962 -8.316 -10.813 1.00 13.21 N ATOM 147 CA SER A 9 -16.799 -8.823 -12.170 1.00 71.32 C ATOM 148 C SER A 9 -15.651 -9.826 -12.241 1.00 35.00 C ATOM 149 O SER A 9 -15.230 -10.228 -13.325 1.00 32.14 O ATOM 150 CB SER A 9 -16.544 -7.669 -13.142 1.00 23.25 C ATOM 151 OG SER A 9 -17.438 -7.719 -14.239 1.00 72.24 O ATOM 0 H SER A 9 -16.508 -7.419 -10.641 1.00 13.21 H new ATOM 0 HA SER A 9 -17.721 -9.331 -12.454 1.00 71.32 H new ATOM 0 HB2 SER A 9 -16.656 -6.719 -12.620 1.00 23.25 H new ATOM 0 HB3 SER A 9 -15.517 -7.714 -13.504 1.00 23.25 H new ATOM 0 HG SER A 9 -17.255 -6.970 -14.844 1.00 72.24 H new ATOM 157 N ASN A 10 -15.150 -10.225 -11.077 1.00 34.45 N ATOM 158 CA ASN A 10 -14.051 -11.181 -11.005 1.00 42.20 C ATOM 159 C ASN A 10 -12.775 -10.587 -11.594 1.00 2.45 C ATOM 160 O ASN A 10 -11.910 -11.310 -12.087 1.00 63.34 O ATOM 161 CB ASN A 10 -14.417 -12.468 -11.747 1.00 41.20 C ATOM 162 CG ASN A 10 -14.214 -13.705 -10.894 1.00 10.14 C ATOM 163 OD1 ASN A 10 -13.122 -14.271 -10.851 1.00 5.22 O ATOM 164 ND2 ASN A 10 -15.269 -14.131 -10.209 1.00 52.30 N ATOM 0 H ASN A 10 -15.487 -9.901 -10.170 1.00 34.45 H new ATOM 0 HA ASN A 10 -13.873 -11.413 -9.955 1.00 42.20 H new ATOM 0 HB2 ASN A 10 -15.458 -12.417 -12.066 1.00 41.20 H new ATOM 0 HB3 ASN A 10 -13.811 -12.549 -12.649 1.00 41.20 H new ATOM 0 HD21 ASN A 10 -15.193 -14.958 -9.617 1.00 52.30 H new ATOM 0 HD22 ASN A 10 -16.155 -13.631 -10.274 1.00 52.30 H new ATOM 171 N LYS A 11 -12.664 -9.264 -11.537 1.00 1.20 N ATOM 172 CA LYS A 11 -11.494 -8.570 -12.062 1.00 25.50 C ATOM 173 C LYS A 11 -10.520 -8.221 -10.941 1.00 64.41 C ATOM 174 O LYS A 11 -10.607 -7.151 -10.340 1.00 14.31 O ATOM 175 CB LYS A 11 -11.917 -7.298 -12.799 1.00 11.33 C ATOM 176 CG LYS A 11 -12.645 -7.565 -14.105 1.00 1.31 C ATOM 177 CD LYS A 11 -12.899 -6.279 -14.874 1.00 74.32 C ATOM 178 CE LYS A 11 -12.761 -6.491 -16.374 1.00 54.31 C ATOM 179 NZ LYS A 11 -13.906 -5.904 -17.125 1.00 20.14 N ATOM 0 H LYS A 11 -13.371 -8.650 -11.132 1.00 1.20 H new ATOM 0 HA LYS A 11 -10.991 -9.237 -12.762 1.00 25.50 H new ATOM 0 HB2 LYS A 11 -12.562 -6.708 -12.147 1.00 11.33 H new ATOM 0 HB3 LYS A 11 -11.032 -6.695 -13.003 1.00 11.33 H new ATOM 0 HG2 LYS A 11 -12.056 -8.247 -14.718 1.00 1.31 H new ATOM 0 HG3 LYS A 11 -13.594 -8.061 -13.899 1.00 1.31 H new ATOM 0 HD2 LYS A 11 -13.899 -5.910 -14.648 1.00 74.32 H new ATOM 0 HD3 LYS A 11 -12.195 -5.513 -14.547 1.00 74.32 H new ATOM 0 HE2 LYS A 11 -11.831 -6.041 -16.720 1.00 54.31 H new ATOM 0 HE3 LYS A 11 -12.697 -7.558 -16.586 1.00 54.31 H new ATOM 0 HZ1 LYS A 11 -13.775 -6.069 -18.143 1.00 20.14 H new ATOM 0 HZ2 LYS A 11 -14.792 -6.351 -16.813 1.00 20.14 H new ATOM 0 HZ3 LYS A 11 -13.952 -4.881 -16.944 1.00 20.14 H new ATOM 193 N VAL A 12 -9.591 -9.131 -10.666 1.00 25.43 N ATOM 194 CA VAL A 12 -8.598 -8.918 -9.619 1.00 34.32 C ATOM 195 C VAL A 12 -7.329 -8.292 -10.184 1.00 43.13 C ATOM 196 O VAL A 12 -6.779 -8.768 -11.178 1.00 54.44 O ATOM 197 CB VAL A 12 -8.236 -10.238 -8.912 1.00 42.02 C ATOM 198 CG1 VAL A 12 -7.425 -9.965 -7.654 1.00 71.24 C ATOM 199 CG2 VAL A 12 -9.493 -11.029 -8.585 1.00 30.42 C ATOM 0 H VAL A 12 -9.505 -10.023 -11.154 1.00 25.43 H new ATOM 0 HA VAL A 12 -9.044 -8.237 -8.894 1.00 34.32 H new ATOM 0 HB VAL A 12 -7.624 -10.836 -9.587 1.00 42.02 H new ATOM 0 HG11 VAL A 12 -7.179 -10.909 -7.168 1.00 71.24 H new ATOM 0 HG12 VAL A 12 -6.506 -9.443 -7.920 1.00 71.24 H new ATOM 0 HG13 VAL A 12 -8.009 -9.347 -6.972 1.00 71.24 H new ATOM 0 HG21 VAL A 12 -9.219 -11.958 -8.086 1.00 30.42 H new ATOM 0 HG22 VAL A 12 -10.133 -10.440 -7.928 1.00 30.42 H new ATOM 0 HG23 VAL A 12 -10.030 -11.257 -9.506 1.00 30.42 H new ATOM 209 N ILE A 13 -6.867 -7.223 -9.544 1.00 54.33 N ATOM 210 CA ILE A 13 -5.661 -6.532 -9.983 1.00 11.03 C ATOM 211 C ILE A 13 -4.673 -6.367 -8.833 1.00 15.24 C ATOM 212 O ILE A 13 -4.961 -5.685 -7.849 1.00 24.41 O ATOM 213 CB ILE A 13 -5.987 -5.145 -10.567 1.00 75.15 C ATOM 214 CG1 ILE A 13 -7.068 -5.263 -11.645 1.00 25.12 C ATOM 215 CG2 ILE A 13 -4.732 -4.501 -11.137 1.00 20.53 C ATOM 216 CD1 ILE A 13 -6.654 -6.114 -12.825 1.00 24.53 C ATOM 0 H ILE A 13 -7.310 -6.817 -8.720 1.00 54.33 H new ATOM 0 HA ILE A 13 -5.210 -7.148 -10.761 1.00 11.03 H new ATOM 0 HB ILE A 13 -6.366 -4.510 -9.766 1.00 75.15 H new ATOM 0 HG12 ILE A 13 -7.969 -5.686 -11.200 1.00 25.12 H new ATOM 0 HG13 ILE A 13 -7.326 -4.265 -12.000 1.00 25.12 H new ATOM 0 HG21 ILE A 13 -4.979 -3.521 -11.546 1.00 20.53 H new ATOM 0 HG22 ILE A 13 -3.990 -4.388 -10.347 1.00 20.53 H new ATOM 0 HG23 ILE A 13 -4.326 -5.132 -11.928 1.00 20.53 H new ATOM 0 HD11 ILE A 13 -7.468 -6.153 -13.549 1.00 24.53 H new ATOM 0 HD12 ILE A 13 -5.771 -5.680 -13.295 1.00 24.53 H new ATOM 0 HD13 ILE A 13 -6.424 -7.123 -12.483 1.00 24.53 H new ATOM 228 N GLN A 14 -3.509 -6.994 -8.965 1.00 40.42 N ATOM 229 CA GLN A 14 -2.478 -6.915 -7.937 1.00 12.31 C ATOM 230 C GLN A 14 -1.367 -5.957 -8.353 1.00 2.43 C ATOM 231 O GLN A 14 -0.603 -6.240 -9.276 1.00 21.21 O ATOM 232 CB GLN A 14 -1.895 -8.302 -7.662 1.00 13.12 C ATOM 233 CG GLN A 14 -1.519 -9.065 -8.922 1.00 11.42 C ATOM 234 CD GLN A 14 -0.931 -10.430 -8.624 1.00 4.41 C ATOM 235 OE1 GLN A 14 -1.605 -11.451 -8.755 1.00 71.43 O ATOM 236 NE2 GLN A 14 0.334 -10.454 -8.220 1.00 42.12 N ATOM 0 H GLN A 14 -3.256 -7.562 -9.773 1.00 40.42 H new ATOM 0 HA GLN A 14 -2.938 -6.535 -7.025 1.00 12.31 H new ATOM 0 HB2 GLN A 14 -1.011 -8.197 -7.033 1.00 13.12 H new ATOM 0 HB3 GLN A 14 -2.621 -8.886 -7.096 1.00 13.12 H new ATOM 0 HG2 GLN A 14 -2.403 -9.183 -9.548 1.00 11.42 H new ATOM 0 HG3 GLN A 14 -0.799 -8.481 -9.495 1.00 11.42 H new ATOM 0 HE21 GLN A 14 0.856 -9.583 -8.125 1.00 42.12 H new ATOM 0 HE22 GLN A 14 0.784 -11.344 -8.005 1.00 42.12 H new ATOM 245 N ILE A 15 -1.283 -4.822 -7.666 1.00 61.10 N ATOM 246 CA ILE A 15 -0.264 -3.823 -7.964 1.00 54.11 C ATOM 247 C ILE A 15 0.623 -3.564 -6.751 1.00 50.23 C ATOM 248 O ILE A 15 0.198 -3.737 -5.608 1.00 65.23 O ATOM 249 CB ILE A 15 -0.896 -2.493 -8.418 1.00 23.44 C ATOM 250 CG1 ILE A 15 -1.810 -1.938 -7.324 1.00 32.54 C ATOM 251 CG2 ILE A 15 -1.669 -2.689 -9.713 1.00 60.01 C ATOM 252 CD1 ILE A 15 -3.227 -2.463 -7.397 1.00 30.23 C ATOM 0 H ILE A 15 -1.908 -4.572 -6.900 1.00 61.10 H new ATOM 0 HA ILE A 15 0.343 -4.223 -8.776 1.00 54.11 H new ATOM 0 HB ILE A 15 -0.099 -1.772 -8.599 1.00 23.44 H new ATOM 0 HG12 ILE A 15 -1.389 -2.186 -6.350 1.00 32.54 H new ATOM 0 HG13 ILE A 15 -1.830 -0.851 -7.395 1.00 32.54 H new ATOM 0 HG21 ILE A 15 -2.110 -1.741 -10.021 1.00 60.01 H new ATOM 0 HG22 ILE A 15 -0.992 -3.044 -10.490 1.00 60.01 H new ATOM 0 HG23 ILE A 15 -2.460 -3.423 -9.557 1.00 60.01 H new ATOM 0 HD11 ILE A 15 -3.818 -2.027 -6.592 1.00 30.23 H new ATOM 0 HD12 ILE A 15 -3.666 -2.192 -8.357 1.00 30.23 H new ATOM 0 HD13 ILE A 15 -3.219 -3.548 -7.295 1.00 30.23 H new ATOM 264 N THR A 16 1.859 -3.145 -7.007 1.00 74.34 N ATOM 265 CA THR A 16 2.806 -2.861 -5.937 1.00 65.15 C ATOM 266 C THR A 16 3.284 -1.415 -5.996 1.00 11.42 C ATOM 267 O THR A 16 4.476 -1.150 -6.148 1.00 64.23 O ATOM 268 CB THR A 16 4.028 -3.796 -6.006 1.00 65.34 C ATOM 269 OG1 THR A 16 4.992 -3.418 -5.017 1.00 14.43 O ATOM 270 CG2 THR A 16 4.667 -3.751 -7.386 1.00 62.33 C ATOM 0 H THR A 16 2.227 -2.995 -7.947 1.00 74.34 H new ATOM 0 HA THR A 16 2.281 -3.030 -4.997 1.00 65.15 H new ATOM 0 HB THR A 16 3.689 -4.814 -5.812 1.00 65.34 H new ATOM 0 HG1 THR A 16 5.310 -2.509 -5.200 1.00 14.43 H new ATOM 0 HG21 THR A 16 5.528 -4.419 -7.410 1.00 62.33 H new ATOM 0 HG22 THR A 16 3.940 -4.068 -8.134 1.00 62.33 H new ATOM 0 HG23 THR A 16 4.991 -2.733 -7.604 1.00 62.33 H new ATOM 278 N SER A 17 2.346 -0.481 -5.873 1.00 33.12 N ATOM 279 CA SER A 17 2.671 0.940 -5.915 1.00 31.33 C ATOM 280 C SER A 17 1.470 1.784 -5.500 1.00 52.44 C ATOM 281 O SER A 17 0.726 2.285 -6.346 1.00 24.53 O ATOM 282 CB SER A 17 3.129 1.338 -7.319 1.00 1.51 C ATOM 283 OG SER A 17 3.003 2.736 -7.519 1.00 73.40 O ATOM 0 H SER A 17 1.355 -0.683 -5.743 1.00 33.12 H new ATOM 0 HA SER A 17 3.482 1.124 -5.211 1.00 31.33 H new ATOM 0 HB2 SER A 17 4.167 1.039 -7.465 1.00 1.51 H new ATOM 0 HB3 SER A 17 2.536 0.806 -8.063 1.00 1.51 H new ATOM 0 HG SER A 17 2.075 3.007 -7.360 1.00 73.40 H new ATOM 289 N LEU A 18 1.286 1.939 -4.194 1.00 1.11 N ATOM 290 CA LEU A 18 0.175 2.723 -3.665 1.00 44.31 C ATOM 291 C LEU A 18 0.665 4.060 -3.116 1.00 70.41 C ATOM 292 O LEU A 18 1.815 4.186 -2.694 1.00 12.44 O ATOM 293 CB LEU A 18 -0.549 1.942 -2.567 1.00 43.40 C ATOM 294 CG LEU A 18 -2.001 1.564 -2.859 1.00 32.00 C ATOM 295 CD1 LEU A 18 -2.625 0.872 -1.657 1.00 5.13 C ATOM 296 CD2 LEU A 18 -2.806 2.797 -3.244 1.00 73.50 C ATOM 0 H LEU A 18 1.892 1.532 -3.481 1.00 1.11 H new ATOM 0 HA LEU A 18 -0.520 2.919 -4.481 1.00 44.31 H new ATOM 0 HB2 LEU A 18 0.011 1.028 -2.370 1.00 43.40 H new ATOM 0 HB3 LEU A 18 -0.526 2.534 -1.652 1.00 43.40 H new ATOM 0 HG LEU A 18 -2.013 0.869 -3.699 1.00 32.00 H new ATOM 0 HD11 LEU A 18 -3.659 0.610 -1.884 1.00 5.13 H new ATOM 0 HD12 LEU A 18 -2.064 -0.034 -1.427 1.00 5.13 H new ATOM 0 HD13 LEU A 18 -2.601 1.542 -0.798 1.00 5.13 H new ATOM 0 HD21 LEU A 18 -3.837 2.509 -3.448 1.00 73.50 H new ATOM 0 HD22 LEU A 18 -2.785 3.515 -2.425 1.00 73.50 H new ATOM 0 HD23 LEU A 18 -2.373 3.251 -4.135 1.00 73.50 H new ATOM 308 N THR A 19 -0.216 5.055 -3.123 1.00 52.12 N ATOM 309 CA THR A 19 0.125 6.382 -2.625 1.00 63.43 C ATOM 310 C THR A 19 -0.087 6.475 -1.119 1.00 31.23 C ATOM 311 O THR A 19 -0.537 5.520 -0.485 1.00 62.33 O ATOM 312 CB THR A 19 -0.710 7.474 -3.319 1.00 13.13 C ATOM 313 OG1 THR A 19 -1.248 6.974 -4.548 1.00 22.41 O ATOM 314 CG2 THR A 19 0.135 8.709 -3.594 1.00 70.54 C ATOM 0 H THR A 19 -1.172 4.967 -3.468 1.00 52.12 H new ATOM 0 HA THR A 19 1.179 6.543 -2.851 1.00 63.43 H new ATOM 0 HB THR A 19 -1.527 7.753 -2.653 1.00 13.13 H new ATOM 0 HG1 THR A 19 -1.685 7.704 -5.035 1.00 22.41 H new ATOM 0 HG21 THR A 19 -0.476 9.466 -4.085 1.00 70.54 H new ATOM 0 HG22 THR A 19 0.518 9.105 -2.653 1.00 70.54 H new ATOM 0 HG23 THR A 19 0.970 8.442 -4.241 1.00 70.54 H new ATOM 322 N ASP A 20 0.238 7.631 -0.551 1.00 24.34 N ATOM 323 CA ASP A 20 0.081 7.849 0.883 1.00 44.34 C ATOM 324 C ASP A 20 -0.791 9.071 1.154 1.00 43.24 C ATOM 325 O ASP A 20 -0.984 9.465 2.304 1.00 55.11 O ATOM 326 CB ASP A 20 1.448 8.025 1.546 1.00 2.41 C ATOM 327 CG ASP A 20 2.435 8.753 0.654 1.00 21.04 C ATOM 328 OD1 ASP A 20 2.303 9.986 0.506 1.00 22.34 O ATOM 329 OD2 ASP A 20 3.339 8.089 0.104 1.00 51.51 O ATOM 0 H ASP A 20 0.612 8.431 -1.061 1.00 24.34 H new ATOM 0 HA ASP A 20 -0.410 6.973 1.308 1.00 44.34 H new ATOM 0 HB2 ASP A 20 1.328 8.578 2.478 1.00 2.41 H new ATOM 0 HB3 ASP A 20 1.851 7.046 1.806 1.00 2.41 H new ATOM 334 N ASP A 21 -1.313 9.667 0.087 1.00 1.14 N ATOM 335 CA ASP A 21 -2.164 10.845 0.210 1.00 74.41 C ATOM 336 C ASP A 21 -3.639 10.453 0.190 1.00 42.40 C ATOM 337 O ASP A 21 -4.408 10.851 1.064 1.00 72.13 O ATOM 338 CB ASP A 21 -1.871 11.832 -0.920 1.00 42.43 C ATOM 339 CG ASP A 21 -1.313 13.147 -0.410 1.00 70.41 C ATOM 340 OD1 ASP A 21 -2.114 14.010 0.003 1.00 15.14 O ATOM 341 OD2 ASP A 21 -0.075 13.312 -0.425 1.00 71.03 O ATOM 0 H ASP A 21 -1.162 9.354 -0.872 1.00 1.14 H new ATOM 0 HA ASP A 21 -1.946 11.323 1.165 1.00 74.41 H new ATOM 0 HB2 ASP A 21 -1.160 11.384 -1.615 1.00 42.43 H new ATOM 0 HB3 ASP A 21 -2.787 12.022 -1.479 1.00 42.43 H new ATOM 346 N ASN A 22 -4.025 9.673 -0.814 1.00 32.21 N ATOM 347 CA ASN A 22 -5.408 9.229 -0.949 1.00 0.23 C ATOM 348 C ASN A 22 -5.505 7.710 -0.844 1.00 44.25 C ATOM 349 O ASN A 22 -6.395 7.177 -0.181 1.00 61.04 O ATOM 350 CB ASN A 22 -5.988 9.698 -2.285 1.00 21.13 C ATOM 351 CG ASN A 22 -6.428 11.149 -2.247 1.00 33.43 C ATOM 352 OD1 ASN A 22 -6.549 11.744 -1.176 1.00 51.42 O ATOM 353 ND2 ASN A 22 -6.671 11.724 -3.419 1.00 20.13 N ATOM 0 H ASN A 22 -3.400 9.335 -1.546 1.00 32.21 H new ATOM 0 HA ASN A 22 -5.985 9.669 -0.136 1.00 0.23 H new ATOM 0 HB2 ASN A 22 -5.241 9.568 -3.068 1.00 21.13 H new ATOM 0 HB3 ASN A 22 -6.839 9.070 -2.549 1.00 21.13 H new ATOM 0 HD21 ASN A 22 -6.971 12.698 -3.457 1.00 20.13 H new ATOM 0 HD22 ASN A 22 -6.557 11.192 -4.282 1.00 20.13 H new ATOM 360 N THR A 23 -4.581 7.017 -1.504 1.00 12.21 N ATOM 361 CA THR A 23 -4.562 5.560 -1.487 1.00 1.15 C ATOM 362 C THR A 23 -5.847 4.986 -2.073 1.00 4.11 C ATOM 363 O THR A 23 -5.891 4.609 -3.244 1.00 41.13 O ATOM 364 CB THR A 23 -4.376 5.018 -0.057 1.00 35.32 C ATOM 365 OG1 THR A 23 -3.093 5.400 0.449 1.00 24.15 O ATOM 366 CG2 THR A 23 -4.507 3.502 -0.032 1.00 5.33 C ATOM 0 H THR A 23 -3.836 7.442 -2.057 1.00 12.21 H new ATOM 0 HA THR A 23 -3.716 5.248 -2.099 1.00 1.15 H new ATOM 0 HB THR A 23 -5.156 5.445 0.574 1.00 35.32 H new ATOM 0 HG1 THR A 23 -3.087 5.312 1.425 1.00 24.15 H new ATOM 0 HG21 THR A 23 -4.372 3.142 0.988 1.00 5.33 H new ATOM 0 HG22 THR A 23 -5.496 3.216 -0.390 1.00 5.33 H new ATOM 0 HG23 THR A 23 -3.747 3.060 -0.676 1.00 5.33 H new ATOM 374 N ILE A 24 -6.890 4.923 -1.252 1.00 44.31 N ATOM 375 CA ILE A 24 -8.176 4.397 -1.691 1.00 61.31 C ATOM 376 C ILE A 24 -8.877 5.372 -2.630 1.00 75.14 C ATOM 377 O ILE A 24 -9.347 4.989 -3.702 1.00 22.14 O ATOM 378 CB ILE A 24 -9.100 4.098 -0.496 1.00 2.34 C ATOM 379 CG1 ILE A 24 -8.403 3.163 0.494 1.00 20.43 C ATOM 380 CG2 ILE A 24 -10.409 3.490 -0.977 1.00 24.14 C ATOM 381 CD1 ILE A 24 -7.710 3.888 1.626 1.00 11.14 C ATOM 0 H ILE A 24 -6.869 5.230 -0.279 1.00 44.31 H new ATOM 0 HA ILE A 24 -7.972 3.468 -2.223 1.00 61.31 H new ATOM 0 HB ILE A 24 -9.324 5.035 0.014 1.00 2.34 H new ATOM 0 HG12 ILE A 24 -9.139 2.475 0.911 1.00 20.43 H new ATOM 0 HG13 ILE A 24 -7.671 2.560 -0.043 1.00 20.43 H new ATOM 0 HG21 ILE A 24 -11.051 3.284 -0.121 1.00 24.14 H new ATOM 0 HG22 ILE A 24 -10.910 4.189 -1.647 1.00 24.14 H new ATOM 0 HG23 ILE A 24 -10.205 2.561 -1.509 1.00 24.14 H new ATOM 0 HD11 ILE A 24 -7.238 3.162 2.288 1.00 11.14 H new ATOM 0 HD12 ILE A 24 -6.951 4.556 1.219 1.00 11.14 H new ATOM 0 HD13 ILE A 24 -8.441 4.469 2.187 1.00 11.14 H new ATOM 393 N ALA A 25 -8.943 6.635 -2.222 1.00 34.33 N ATOM 394 CA ALA A 25 -9.584 7.666 -3.028 1.00 40.23 C ATOM 395 C ALA A 25 -8.926 7.778 -4.399 1.00 52.25 C ATOM 396 O ALA A 25 -9.602 7.986 -5.407 1.00 32.55 O ATOM 397 CB ALA A 25 -9.537 9.005 -2.307 1.00 41.12 C ATOM 0 H ALA A 25 -8.560 6.969 -1.337 1.00 34.33 H new ATOM 0 HA ALA A 25 -10.626 7.382 -3.176 1.00 40.23 H new ATOM 0 HB1 ALA A 25 -10.019 9.766 -2.921 1.00 41.12 H new ATOM 0 HB2 ALA A 25 -10.059 8.923 -1.354 1.00 41.12 H new ATOM 0 HB3 ALA A 25 -8.499 9.286 -2.130 1.00 41.12 H new ATOM 403 N GLU A 26 -7.604 7.640 -4.430 1.00 13.53 N ATOM 404 CA GLU A 26 -6.856 7.728 -5.678 1.00 53.23 C ATOM 405 C GLU A 26 -7.156 6.532 -6.578 1.00 14.44 C ATOM 406 O GLU A 26 -7.293 6.674 -7.794 1.00 11.25 O ATOM 407 CB GLU A 26 -5.354 7.803 -5.395 1.00 35.22 C ATOM 408 CG GLU A 26 -4.497 7.800 -6.649 1.00 54.44 C ATOM 409 CD GLU A 26 -3.669 9.063 -6.793 1.00 34.33 C ATOM 410 OE1 GLU A 26 -2.617 9.160 -6.127 1.00 61.34 O ATOM 411 OE2 GLU A 26 -4.074 9.953 -7.569 1.00 44.02 O ATOM 0 H GLU A 26 -7.030 7.467 -3.605 1.00 13.53 H new ATOM 0 HA GLU A 26 -7.167 8.636 -6.194 1.00 53.23 H new ATOM 0 HB2 GLU A 26 -5.145 8.708 -4.825 1.00 35.22 H new ATOM 0 HB3 GLU A 26 -5.068 6.958 -4.768 1.00 35.22 H new ATOM 0 HG2 GLU A 26 -3.834 6.935 -6.629 1.00 54.44 H new ATOM 0 HG3 GLU A 26 -5.139 7.689 -7.523 1.00 54.44 H new ATOM 418 N LEU A 27 -7.257 5.355 -5.971 1.00 71.44 N ATOM 419 CA LEU A 27 -7.541 4.133 -6.716 1.00 64.42 C ATOM 420 C LEU A 27 -8.944 4.172 -7.313 1.00 21.44 C ATOM 421 O LEU A 27 -9.134 3.905 -8.499 1.00 62.54 O ATOM 422 CB LEU A 27 -7.395 2.912 -5.806 1.00 64.11 C ATOM 423 CG LEU A 27 -6.315 1.904 -6.203 1.00 13.11 C ATOM 424 CD1 LEU A 27 -5.473 1.521 -4.996 1.00 43.32 C ATOM 425 CD2 LEU A 27 -6.944 0.668 -6.830 1.00 51.42 C ATOM 0 H LEU A 27 -7.147 5.221 -4.966 1.00 71.44 H new ATOM 0 HA LEU A 27 -6.822 4.059 -7.532 1.00 64.42 H new ATOM 0 HB2 LEU A 27 -7.184 3.261 -4.795 1.00 64.11 H new ATOM 0 HB3 LEU A 27 -8.353 2.393 -5.771 1.00 64.11 H new ATOM 0 HG LEU A 27 -5.663 2.371 -6.942 1.00 13.11 H new ATOM 0 HD11 LEU A 27 -4.710 0.803 -5.298 1.00 43.32 H new ATOM 0 HD12 LEU A 27 -4.993 2.411 -4.590 1.00 43.32 H new ATOM 0 HD13 LEU A 27 -6.111 1.073 -4.234 1.00 43.32 H new ATOM 0 HD21 LEU A 27 -6.161 -0.038 -7.106 1.00 51.42 H new ATOM 0 HD22 LEU A 27 -7.619 0.200 -6.113 1.00 51.42 H new ATOM 0 HD23 LEU A 27 -7.503 0.956 -7.720 1.00 51.42 H new ATOM 437 N LYS A 28 -9.925 4.508 -6.482 1.00 40.10 N ATOM 438 CA LYS A 28 -11.311 4.586 -6.927 1.00 14.14 C ATOM 439 C LYS A 28 -11.494 5.706 -7.946 1.00 63.11 C ATOM 440 O LYS A 28 -12.222 5.554 -8.926 1.00 14.24 O ATOM 441 CB LYS A 28 -12.240 4.814 -5.731 1.00 43.14 C ATOM 442 CG LYS A 28 -12.015 6.143 -5.031 1.00 42.14 C ATOM 443 CD LYS A 28 -12.867 6.265 -3.779 1.00 51.24 C ATOM 444 CE LYS A 28 -14.351 6.273 -4.114 1.00 1.32 C ATOM 445 NZ LYS A 28 -15.155 6.936 -3.050 1.00 55.24 N ATOM 0 H LYS A 28 -9.786 4.731 -5.496 1.00 40.10 H new ATOM 0 HA LYS A 28 -11.567 3.640 -7.404 1.00 14.14 H new ATOM 0 HB2 LYS A 28 -13.275 4.762 -6.070 1.00 43.14 H new ATOM 0 HB3 LYS A 28 -12.099 4.006 -5.013 1.00 43.14 H new ATOM 0 HG2 LYS A 28 -10.962 6.242 -4.767 1.00 42.14 H new ATOM 0 HG3 LYS A 28 -12.251 6.959 -5.714 1.00 42.14 H new ATOM 0 HD2 LYS A 28 -12.649 5.435 -3.107 1.00 51.24 H new ATOM 0 HD3 LYS A 28 -12.608 7.181 -3.249 1.00 51.24 H new ATOM 0 HE2 LYS A 28 -14.507 6.789 -5.062 1.00 1.32 H new ATOM 0 HE3 LYS A 28 -14.699 5.249 -4.247 1.00 1.32 H new ATOM 0 HZ1 LYS A 28 -15.833 6.255 -2.652 1.00 55.24 H new ATOM 0 HZ2 LYS A 28 -14.522 7.275 -2.297 1.00 55.24 H new ATOM 0 HZ3 LYS A 28 -15.672 7.742 -3.457 1.00 55.24 H new ATOM 459 N GLY A 29 -10.825 6.831 -7.709 1.00 70.43 N ATOM 460 CA GLY A 29 -10.926 7.959 -8.617 1.00 20.33 C ATOM 461 C GLY A 29 -10.295 7.676 -9.966 1.00 33.12 C ATOM 462 O GLY A 29 -10.756 8.176 -10.992 1.00 71.43 O ATOM 0 H GLY A 29 -10.215 6.981 -6.905 1.00 70.43 H new ATOM 0 HA2 GLY A 29 -11.976 8.216 -8.757 1.00 20.33 H new ATOM 0 HA3 GLY A 29 -10.443 8.827 -8.168 1.00 20.33 H new ATOM 466 N LYS A 30 -9.237 6.873 -9.965 1.00 45.25 N ATOM 467 CA LYS A 30 -8.540 6.524 -11.198 1.00 10.10 C ATOM 468 C LYS A 30 -9.339 5.505 -12.004 1.00 65.32 C ATOM 469 O LYS A 30 -9.366 5.555 -13.235 1.00 23.14 O ATOM 470 CB LYS A 30 -7.151 5.965 -10.882 1.00 42.23 C ATOM 471 CG LYS A 30 -6.146 7.028 -10.472 1.00 15.13 C ATOM 472 CD LYS A 30 -5.455 7.638 -11.679 1.00 40.14 C ATOM 473 CE LYS A 30 -3.964 7.335 -11.680 1.00 54.50 C ATOM 474 NZ LYS A 30 -3.162 8.501 -11.218 1.00 5.50 N ATOM 0 H LYS A 30 -8.843 6.451 -9.124 1.00 45.25 H new ATOM 0 HA LYS A 30 -8.433 7.430 -11.795 1.00 10.10 H new ATOM 0 HB2 LYS A 30 -7.238 5.231 -10.081 1.00 42.23 H new ATOM 0 HB3 LYS A 30 -6.773 5.438 -11.758 1.00 42.23 H new ATOM 0 HG2 LYS A 30 -6.653 7.811 -9.908 1.00 15.13 H new ATOM 0 HG3 LYS A 30 -5.401 6.589 -9.809 1.00 15.13 H new ATOM 0 HD2 LYS A 30 -5.907 7.251 -12.592 1.00 40.14 H new ATOM 0 HD3 LYS A 30 -5.608 8.717 -11.680 1.00 40.14 H new ATOM 0 HE2 LYS A 30 -3.767 6.479 -11.034 1.00 54.50 H new ATOM 0 HE3 LYS A 30 -3.651 7.054 -12.686 1.00 54.50 H new ATOM 0 HZ1 LYS A 30 -2.152 8.255 -11.233 1.00 5.50 H new ATOM 0 HZ2 LYS A 30 -3.331 9.310 -11.849 1.00 5.50 H new ATOM 0 HZ3 LYS A 30 -3.443 8.753 -10.249 1.00 5.50 H new ATOM 488 N LEU A 31 -9.988 4.582 -11.304 1.00 34.31 N ATOM 489 CA LEU A 31 -10.790 3.551 -11.955 1.00 24.12 C ATOM 490 C LEU A 31 -12.039 4.152 -12.590 1.00 41.54 C ATOM 491 O LEU A 31 -12.387 3.827 -13.725 1.00 13.03 O ATOM 492 CB LEU A 31 -11.186 2.472 -10.945 1.00 50.13 C ATOM 493 CG LEU A 31 -11.455 1.081 -11.520 1.00 40.04 C ATOM 494 CD1 LEU A 31 -12.645 1.115 -12.466 1.00 54.52 C ATOM 495 CD2 LEU A 31 -10.220 0.551 -12.234 1.00 22.11 C ATOM 0 H LEU A 31 -9.975 4.526 -10.286 1.00 34.31 H new ATOM 0 HA LEU A 31 -10.187 3.099 -12.742 1.00 24.12 H new ATOM 0 HB2 LEU A 31 -10.393 2.389 -10.202 1.00 50.13 H new ATOM 0 HB3 LEU A 31 -12.081 2.805 -10.419 1.00 50.13 H new ATOM 0 HG LEU A 31 -11.691 0.408 -10.696 1.00 40.04 H new ATOM 0 HD11 LEU A 31 -12.821 0.116 -12.865 1.00 54.52 H new ATOM 0 HD12 LEU A 31 -13.530 1.451 -11.926 1.00 54.52 H new ATOM 0 HD13 LEU A 31 -12.438 1.802 -13.286 1.00 54.52 H new ATOM 0 HD21 LEU A 31 -10.430 -0.440 -12.637 1.00 22.11 H new ATOM 0 HD22 LEU A 31 -9.953 1.225 -13.048 1.00 22.11 H new ATOM 0 HD23 LEU A 31 -9.391 0.488 -11.529 1.00 22.11 H new ATOM 507 N GLU A 32 -12.707 5.033 -11.852 1.00 31.13 N ATOM 508 CA GLU A 32 -13.917 5.681 -12.345 1.00 22.33 C ATOM 509 C GLU A 32 -13.594 6.639 -13.487 1.00 43.41 C ATOM 510 O GLU A 32 -14.336 6.728 -14.464 1.00 50.34 O ATOM 511 CB GLU A 32 -14.615 6.437 -11.212 1.00 60.42 C ATOM 512 CG GLU A 32 -13.726 7.459 -10.525 1.00 13.35 C ATOM 513 CD GLU A 32 -13.796 8.826 -11.178 1.00 64.23 C ATOM 514 OE1 GLU A 32 -14.515 8.965 -12.189 1.00 60.44 O ATOM 515 OE2 GLU A 32 -13.130 9.757 -10.678 1.00 21.41 O ATOM 0 H GLU A 32 -12.431 5.314 -10.911 1.00 31.13 H new ATOM 0 HA GLU A 32 -14.586 4.907 -12.721 1.00 22.33 H new ATOM 0 HB2 GLU A 32 -15.494 6.943 -11.611 1.00 60.42 H new ATOM 0 HB3 GLU A 32 -14.969 5.720 -10.472 1.00 60.42 H new ATOM 0 HG2 GLU A 32 -14.019 7.545 -9.479 1.00 13.35 H new ATOM 0 HG3 GLU A 32 -12.695 7.106 -10.539 1.00 13.35 H new ATOM 522 N GLU A 33 -12.481 7.355 -13.355 1.00 21.41 N ATOM 523 CA GLU A 33 -12.060 8.308 -14.375 1.00 74.44 C ATOM 524 C GLU A 33 -11.645 7.587 -15.655 1.00 25.15 C ATOM 525 O GLU A 33 -11.876 8.078 -16.759 1.00 63.24 O ATOM 526 CB GLU A 33 -10.902 9.163 -13.859 1.00 43.22 C ATOM 527 CG GLU A 33 -10.644 10.407 -14.694 1.00 34.33 C ATOM 528 CD GLU A 33 -11.674 11.494 -14.454 1.00 34.51 C ATOM 529 OE1 GLU A 33 -11.466 12.318 -13.540 1.00 2.21 O ATOM 530 OE2 GLU A 33 -12.689 11.519 -15.181 1.00 73.04 O ATOM 0 H GLU A 33 -11.855 7.293 -12.552 1.00 21.41 H new ATOM 0 HA GLU A 33 -12.907 8.956 -14.602 1.00 74.44 H new ATOM 0 HB2 GLU A 33 -11.112 9.462 -12.832 1.00 43.22 H new ATOM 0 HB3 GLU A 33 -9.996 8.557 -13.836 1.00 43.22 H new ATOM 0 HG2 GLU A 33 -9.652 10.795 -14.464 1.00 34.33 H new ATOM 0 HG3 GLU A 33 -10.645 10.138 -15.750 1.00 34.33 H new ATOM 537 N SER A 34 -11.029 6.420 -15.496 1.00 21.44 N ATOM 538 CA SER A 34 -10.576 5.633 -16.637 1.00 33.43 C ATOM 539 C SER A 34 -11.759 5.181 -17.488 1.00 62.24 C ATOM 540 O SER A 34 -11.723 5.269 -18.715 1.00 43.12 O ATOM 541 CB SER A 34 -9.782 4.415 -16.160 1.00 44.14 C ATOM 542 OG SER A 34 -10.642 3.417 -15.638 1.00 4.42 O ATOM 0 H SER A 34 -10.832 5.999 -14.588 1.00 21.44 H new ATOM 0 HA SER A 34 -9.930 6.263 -17.248 1.00 33.43 H new ATOM 0 HB2 SER A 34 -9.206 4.005 -16.990 1.00 44.14 H new ATOM 0 HB3 SER A 34 -9.067 4.720 -15.395 1.00 44.14 H new ATOM 0 HG SER A 34 -11.246 3.818 -14.978 1.00 4.42 H new ATOM 548 N GLU A 35 -12.806 4.697 -16.827 1.00 65.42 N ATOM 549 CA GLU A 35 -13.999 4.230 -17.523 1.00 42.04 C ATOM 550 C GLU A 35 -14.926 5.396 -17.856 1.00 24.12 C ATOM 551 O GLU A 35 -15.938 5.224 -18.533 1.00 14.51 O ATOM 552 CB GLU A 35 -14.743 3.199 -16.672 1.00 0.42 C ATOM 553 CG GLU A 35 -14.176 1.794 -16.783 1.00 5.31 C ATOM 554 CD GLU A 35 -14.752 1.023 -17.954 1.00 50.24 C ATOM 555 OE1 GLU A 35 -15.441 1.644 -18.791 1.00 31.01 O ATOM 556 OE2 GLU A 35 -14.515 -0.200 -18.035 1.00 22.03 O ATOM 0 H GLU A 35 -12.852 4.618 -15.811 1.00 65.42 H new ATOM 0 HA GLU A 35 -13.684 3.761 -18.455 1.00 42.04 H new ATOM 0 HB2 GLU A 35 -14.713 3.512 -15.628 1.00 0.42 H new ATOM 0 HB3 GLU A 35 -15.791 3.183 -16.970 1.00 0.42 H new ATOM 0 HG2 GLU A 35 -13.093 1.851 -16.888 1.00 5.31 H new ATOM 0 HG3 GLU A 35 -14.379 1.251 -15.860 1.00 5.31 H new ATOM 563 N GLY A 36 -14.571 6.583 -17.373 1.00 64.11 N ATOM 564 CA GLY A 36 -15.380 7.760 -17.628 1.00 74.22 C ATOM 565 C GLY A 36 -16.412 8.000 -16.544 1.00 74.41 C ATOM 566 O GLY A 36 -16.581 9.126 -16.077 1.00 52.52 O ATOM 0 H GLY A 36 -13.737 6.750 -16.810 1.00 64.11 H new ATOM 0 HA2 GLY A 36 -14.732 8.633 -17.708 1.00 74.22 H new ATOM 0 HA3 GLY A 36 -15.885 7.649 -18.588 1.00 74.22 H new ATOM 570 N ILE A 37 -17.105 6.939 -16.144 1.00 31.22 N ATOM 571 CA ILE A 37 -18.126 7.040 -15.109 1.00 11.05 C ATOM 572 C ILE A 37 -18.067 5.848 -14.160 1.00 21.24 C ATOM 573 O ILE A 37 -17.601 4.764 -14.513 1.00 3.34 O ATOM 574 CB ILE A 37 -19.538 7.128 -15.717 1.00 72.21 C ATOM 575 CG1 ILE A 37 -19.722 6.054 -16.791 1.00 70.40 C ATOM 576 CG2 ILE A 37 -19.779 8.513 -16.299 1.00 31.23 C ATOM 577 CD1 ILE A 37 -21.146 5.931 -17.285 1.00 74.31 C ATOM 0 H ILE A 37 -16.978 6.000 -16.521 1.00 31.22 H new ATOM 0 HA ILE A 37 -17.921 7.955 -14.553 1.00 11.05 H new ATOM 0 HB ILE A 37 -20.269 6.955 -14.927 1.00 72.21 H new ATOM 0 HG12 ILE A 37 -19.071 6.281 -17.636 1.00 70.40 H new ATOM 0 HG13 ILE A 37 -19.401 5.092 -16.391 1.00 70.40 H new ATOM 0 HG21 ILE A 37 -20.781 8.559 -16.725 1.00 31.23 H new ATOM 0 HG22 ILE A 37 -19.685 9.260 -15.511 1.00 31.23 H new ATOM 0 HG23 ILE A 37 -19.044 8.713 -17.079 1.00 31.23 H new ATOM 0 HD11 ILE A 37 -21.202 5.151 -18.044 1.00 74.31 H new ATOM 0 HD12 ILE A 37 -21.799 5.673 -16.451 1.00 74.31 H new ATOM 0 HD13 ILE A 37 -21.465 6.880 -17.716 1.00 74.31 H new ATOM 589 N PRO A 38 -18.552 6.049 -12.925 1.00 40.24 N ATOM 590 CA PRO A 38 -18.568 5.001 -11.900 1.00 42.53 C ATOM 591 C PRO A 38 -19.567 3.894 -12.218 1.00 42.34 C ATOM 592 O PRO A 38 -20.665 4.157 -12.706 1.00 15.35 O ATOM 593 CB PRO A 38 -18.986 5.751 -10.633 1.00 51.31 C ATOM 594 CG PRO A 38 -19.753 6.930 -11.126 1.00 22.31 C ATOM 595 CD PRO A 38 -19.123 7.315 -12.436 1.00 0.22 C ATOM 0 HA PRO A 38 -17.605 4.498 -11.816 1.00 42.53 H new ATOM 0 HB2 PRO A 38 -19.598 5.123 -9.985 1.00 51.31 H new ATOM 0 HB3 PRO A 38 -18.118 6.059 -10.051 1.00 51.31 H new ATOM 0 HG2 PRO A 38 -20.807 6.683 -11.257 1.00 22.31 H new ATOM 0 HG3 PRO A 38 -19.705 7.753 -10.413 1.00 22.31 H new ATOM 0 HD2 PRO A 38 -19.858 7.720 -13.132 1.00 0.22 H new ATOM 0 HD3 PRO A 38 -18.355 8.078 -12.304 1.00 0.22 H new ATOM 603 N GLY A 39 -19.178 2.654 -11.939 1.00 22.11 N ATOM 604 CA GLY A 39 -20.052 1.525 -12.202 1.00 4.42 C ATOM 605 C GLY A 39 -21.436 1.715 -11.615 1.00 53.31 C ATOM 606 O GLY A 39 -22.439 1.461 -12.280 1.00 75.11 O ATOM 0 H GLY A 39 -18.273 2.411 -11.536 1.00 22.11 H new ATOM 0 HA2 GLY A 39 -20.135 1.376 -13.279 1.00 4.42 H new ATOM 0 HA3 GLY A 39 -19.606 0.620 -11.789 1.00 4.42 H new ATOM 610 N ASN A 40 -21.491 2.162 -10.365 1.00 13.43 N ATOM 611 CA ASN A 40 -22.764 2.384 -9.687 1.00 62.15 C ATOM 612 C ASN A 40 -22.543 2.793 -8.234 1.00 62.53 C ATOM 613 O ASN A 40 -22.785 3.939 -7.858 1.00 32.34 O ATOM 614 CB ASN A 40 -23.624 1.120 -9.748 1.00 54.34 C ATOM 615 CG ASN A 40 -24.970 1.368 -10.402 1.00 12.41 C ATOM 616 OD1 ASN A 40 -25.898 1.872 -9.767 1.00 65.35 O ATOM 617 ND2 ASN A 40 -25.083 1.015 -11.677 1.00 63.10 N ATOM 0 H ASN A 40 -20.669 2.378 -9.800 1.00 13.43 H new ATOM 0 HA ASN A 40 -23.283 3.194 -10.198 1.00 62.15 H new ATOM 0 HB2 ASN A 40 -23.091 0.347 -10.302 1.00 54.34 H new ATOM 0 HB3 ASN A 40 -23.778 0.740 -8.738 1.00 54.34 H new ATOM 0 HD21 ASN A 40 -25.965 1.158 -12.170 1.00 63.10 H new ATOM 0 HD22 ASN A 40 -24.288 0.601 -12.164 1.00 63.10 H new ATOM 624 N MET A 41 -22.080 1.847 -7.423 1.00 75.31 N ATOM 625 CA MET A 41 -21.825 2.109 -6.012 1.00 21.05 C ATOM 626 C MET A 41 -20.329 2.242 -5.746 1.00 23.15 C ATOM 627 O MET A 41 -19.899 3.114 -4.990 1.00 24.44 O ATOM 628 CB MET A 41 -22.411 0.990 -5.149 1.00 23.24 C ATOM 629 CG MET A 41 -23.905 1.129 -4.905 1.00 4.12 C ATOM 630 SD MET A 41 -24.434 0.344 -3.370 1.00 71.14 S ATOM 631 CE MET A 41 -25.974 1.205 -3.063 1.00 52.32 C ATOM 0 H MET A 41 -21.874 0.893 -7.719 1.00 75.31 H new ATOM 0 HA MET A 41 -22.308 3.050 -5.750 1.00 21.05 H new ATOM 0 HB2 MET A 41 -22.218 0.032 -5.631 1.00 23.24 H new ATOM 0 HB3 MET A 41 -21.894 0.974 -4.189 1.00 23.24 H new ATOM 0 HG2 MET A 41 -24.168 2.186 -4.877 1.00 4.12 H new ATOM 0 HG3 MET A 41 -24.448 0.687 -5.740 1.00 4.12 H new ATOM 0 HE1 MET A 41 -26.424 0.829 -2.144 1.00 52.32 H new ATOM 0 HE2 MET A 41 -25.780 2.273 -2.962 1.00 52.32 H new ATOM 0 HE3 MET A 41 -26.657 1.037 -3.896 1.00 52.32 H new ATOM 641 N ILE A 42 -19.542 1.373 -6.371 1.00 23.24 N ATOM 642 CA ILE A 42 -18.094 1.395 -6.201 1.00 72.32 C ATOM 643 C ILE A 42 -17.714 1.400 -4.725 1.00 25.24 C ATOM 644 O ILE A 42 -16.968 2.267 -4.268 1.00 54.01 O ATOM 645 CB ILE A 42 -17.466 2.623 -6.886 1.00 23.30 C ATOM 646 CG1 ILE A 42 -18.058 2.813 -8.284 1.00 65.31 C ATOM 647 CG2 ILE A 42 -15.954 2.471 -6.961 1.00 3.30 C ATOM 648 CD1 ILE A 42 -17.856 1.620 -9.193 1.00 13.14 C ATOM 0 H ILE A 42 -19.882 0.645 -6.999 1.00 23.24 H new ATOM 0 HA ILE A 42 -17.707 0.490 -6.670 1.00 72.32 H new ATOM 0 HB ILE A 42 -17.694 3.508 -6.293 1.00 23.30 H new ATOM 0 HG12 ILE A 42 -19.125 3.014 -8.194 1.00 65.31 H new ATOM 0 HG13 ILE A 42 -17.606 3.691 -8.745 1.00 65.31 H new ATOM 0 HG21 ILE A 42 -15.524 3.346 -7.448 1.00 3.30 H new ATOM 0 HG22 ILE A 42 -15.547 2.379 -5.954 1.00 3.30 H new ATOM 0 HG23 ILE A 42 -15.706 1.578 -7.535 1.00 3.30 H new ATOM 0 HD11 ILE A 42 -18.301 1.825 -10.167 1.00 13.14 H new ATOM 0 HD12 ILE A 42 -16.789 1.431 -9.314 1.00 13.14 H new ATOM 0 HD13 ILE A 42 -18.332 0.743 -8.754 1.00 13.14 H new ATOM 660 N ARG A 43 -18.229 0.425 -3.983 1.00 22.30 N ATOM 661 CA ARG A 43 -17.942 0.316 -2.558 1.00 14.24 C ATOM 662 C ARG A 43 -17.201 -0.982 -2.249 1.00 54.41 C ATOM 663 O ARG A 43 -17.717 -2.075 -2.486 1.00 10.11 O ATOM 664 CB ARG A 43 -19.239 0.380 -1.749 1.00 34.12 C ATOM 665 CG ARG A 43 -19.572 1.773 -1.241 1.00 13.25 C ATOM 666 CD ARG A 43 -18.955 2.030 0.125 1.00 3.21 C ATOM 667 NE ARG A 43 -17.694 2.761 0.027 1.00 53.41 N ATOM 668 CZ ARG A 43 -17.617 4.061 -0.237 1.00 52.01 C ATOM 669 NH1 ARG A 43 -18.722 4.769 -0.428 1.00 30.21 N ATOM 670 NH2 ARG A 43 -16.433 4.655 -0.310 1.00 51.33 N ATOM 0 H ARG A 43 -18.847 -0.301 -4.345 1.00 22.30 H new ATOM 0 HA ARG A 43 -17.304 1.154 -2.277 1.00 14.24 H new ATOM 0 HB2 ARG A 43 -20.062 0.022 -2.368 1.00 34.12 H new ATOM 0 HB3 ARG A 43 -19.161 -0.298 -0.899 1.00 34.12 H new ATOM 0 HG2 ARG A 43 -19.210 2.517 -1.951 1.00 13.25 H new ATOM 0 HG3 ARG A 43 -20.654 1.891 -1.181 1.00 13.25 H new ATOM 0 HD2 ARG A 43 -19.656 2.596 0.739 1.00 3.21 H new ATOM 0 HD3 ARG A 43 -18.785 1.079 0.631 1.00 3.21 H new ATOM 0 HE ARG A 43 -16.825 2.245 0.169 1.00 53.41 H new ATOM 0 HH11 ARG A 43 -19.634 4.316 -0.372 1.00 30.21 H new ATOM 0 HH12 ARG A 43 -18.660 5.767 -0.630 1.00 30.21 H new ATOM 0 HH21 ARG A 43 -15.581 4.114 -0.163 1.00 51.33 H new ATOM 0 HH22 ARG A 43 -16.375 5.653 -0.513 1.00 51.33 H new ATOM 684 N LEU A 44 -15.990 -0.853 -1.720 1.00 65.34 N ATOM 685 CA LEU A 44 -15.177 -2.016 -1.380 1.00 5.34 C ATOM 686 C LEU A 44 -15.143 -2.233 0.130 1.00 44.12 C ATOM 687 O LEU A 44 -15.357 -1.302 0.907 1.00 73.25 O ATOM 688 CB LEU A 44 -13.754 -1.842 -1.913 1.00 44.44 C ATOM 689 CG LEU A 44 -13.012 -0.586 -1.452 1.00 35.21 C ATOM 690 CD1 LEU A 44 -11.964 -0.939 -0.409 1.00 4.23 C ATOM 691 CD2 LEU A 44 -12.372 0.121 -2.637 1.00 62.02 C ATOM 0 H LEU A 44 -15.549 0.044 -1.517 1.00 65.34 H new ATOM 0 HA LEU A 44 -15.628 -2.892 -1.845 1.00 5.34 H new ATOM 0 HB2 LEU A 44 -13.169 -2.713 -1.620 1.00 44.44 H new ATOM 0 HB3 LEU A 44 -13.794 -1.837 -3.002 1.00 44.44 H new ATOM 0 HG LEU A 44 -13.733 0.093 -0.997 1.00 35.21 H new ATOM 0 HD11 LEU A 44 -11.446 -0.034 -0.093 1.00 4.23 H new ATOM 0 HD12 LEU A 44 -12.448 -1.400 0.452 1.00 4.23 H new ATOM 0 HD13 LEU A 44 -11.245 -1.637 -0.837 1.00 4.23 H new ATOM 0 HD21 LEU A 44 -11.849 1.012 -2.290 1.00 62.02 H new ATOM 0 HD22 LEU A 44 -11.663 -0.550 -3.122 1.00 62.02 H new ATOM 0 HD23 LEU A 44 -13.145 0.409 -3.350 1.00 62.02 H new ATOM 703 N VAL A 45 -14.869 -3.468 0.539 1.00 53.22 N ATOM 704 CA VAL A 45 -14.804 -3.807 1.955 1.00 24.03 C ATOM 705 C VAL A 45 -13.385 -4.185 2.365 1.00 45.14 C ATOM 706 O VAL A 45 -12.792 -5.110 1.808 1.00 51.30 O ATOM 707 CB VAL A 45 -15.752 -4.971 2.298 1.00 33.02 C ATOM 708 CG1 VAL A 45 -15.768 -5.223 3.798 1.00 10.02 C ATOM 709 CG2 VAL A 45 -17.154 -4.685 1.783 1.00 55.43 C ATOM 0 H VAL A 45 -14.689 -4.250 -0.091 1.00 53.22 H new ATOM 0 HA VAL A 45 -15.115 -2.920 2.507 1.00 24.03 H new ATOM 0 HB VAL A 45 -15.385 -5.872 1.806 1.00 33.02 H new ATOM 0 HG11 VAL A 45 -16.443 -6.049 4.021 1.00 10.02 H new ATOM 0 HG12 VAL A 45 -14.763 -5.475 4.135 1.00 10.02 H new ATOM 0 HG13 VAL A 45 -16.109 -4.326 4.314 1.00 10.02 H new ATOM 0 HG21 VAL A 45 -17.811 -5.518 2.034 1.00 55.43 H new ATOM 0 HG22 VAL A 45 -17.532 -3.773 2.245 1.00 55.43 H new ATOM 0 HG23 VAL A 45 -17.125 -4.559 0.701 1.00 55.43 H new ATOM 719 N TYR A 46 -12.845 -3.464 3.341 1.00 62.00 N ATOM 720 CA TYR A 46 -11.494 -3.722 3.824 1.00 24.24 C ATOM 721 C TYR A 46 -11.524 -4.443 5.169 1.00 53.41 C ATOM 722 O TYR A 46 -11.990 -3.895 6.168 1.00 51.34 O ATOM 723 CB TYR A 46 -10.716 -2.411 3.953 1.00 33.13 C ATOM 724 CG TYR A 46 -9.248 -2.542 3.617 1.00 51.13 C ATOM 725 CD1 TYR A 46 -8.838 -3.097 2.411 1.00 72.21 C ATOM 726 CD2 TYR A 46 -8.271 -2.109 4.504 1.00 24.25 C ATOM 727 CE1 TYR A 46 -7.498 -3.219 2.100 1.00 61.32 C ATOM 728 CE2 TYR A 46 -6.928 -2.226 4.201 1.00 21.01 C ATOM 729 CZ TYR A 46 -6.547 -2.782 2.998 1.00 64.21 C ATOM 730 OH TYR A 46 -5.210 -2.901 2.691 1.00 14.20 O ATOM 0 H TYR A 46 -13.322 -2.696 3.813 1.00 62.00 H new ATOM 0 HA TYR A 46 -10.993 -4.364 3.099 1.00 24.24 H new ATOM 0 HB2 TYR A 46 -11.165 -1.666 3.297 1.00 33.13 H new ATOM 0 HB3 TYR A 46 -10.815 -2.039 4.973 1.00 33.13 H new ATOM 0 HD1 TYR A 46 -9.580 -3.439 1.705 1.00 72.21 H new ATOM 0 HD2 TYR A 46 -8.566 -1.673 5.447 1.00 24.25 H new ATOM 0 HE1 TYR A 46 -7.197 -3.654 1.159 1.00 61.32 H new ATOM 0 HE2 TYR A 46 -6.181 -1.884 4.902 1.00 21.01 H new ATOM 0 HH TYR A 46 -4.832 -2.012 2.527 1.00 14.20 H new ATOM 740 N GLN A 47 -11.024 -5.674 5.185 1.00 42.33 N ATOM 741 CA GLN A 47 -10.994 -6.470 6.406 1.00 44.12 C ATOM 742 C GLN A 47 -12.389 -6.594 7.009 1.00 3.25 C ATOM 743 O GLN A 47 -12.548 -6.628 8.229 1.00 44.40 O ATOM 744 CB GLN A 47 -10.038 -5.845 7.424 1.00 52.22 C ATOM 745 CG GLN A 47 -9.131 -6.855 8.107 1.00 63.32 C ATOM 746 CD GLN A 47 -8.753 -6.442 9.516 1.00 75.23 C ATOM 747 OE1 GLN A 47 -9.528 -6.622 10.456 1.00 23.21 O ATOM 748 NE2 GLN A 47 -7.558 -5.885 9.669 1.00 11.35 N ATOM 0 H GLN A 47 -10.634 -6.142 4.367 1.00 42.33 H new ATOM 0 HA GLN A 47 -10.639 -7.468 6.151 1.00 44.12 H new ATOM 0 HB2 GLN A 47 -9.423 -5.098 6.922 1.00 52.22 H new ATOM 0 HB3 GLN A 47 -10.620 -5.321 8.182 1.00 52.22 H new ATOM 0 HG2 GLN A 47 -9.631 -7.823 8.138 1.00 63.32 H new ATOM 0 HG3 GLN A 47 -8.225 -6.983 7.515 1.00 63.32 H new ATOM 0 HE21 GLN A 47 -6.949 -5.755 8.861 1.00 11.35 H new ATOM 0 HE22 GLN A 47 -7.249 -5.587 10.594 1.00 11.35 H new ATOM 757 N GLY A 48 -13.398 -6.661 6.146 1.00 0.04 N ATOM 758 CA GLY A 48 -14.767 -6.780 6.614 1.00 42.24 C ATOM 759 C GLY A 48 -15.361 -5.444 7.015 1.00 64.14 C ATOM 760 O GLY A 48 -16.488 -5.379 7.506 1.00 62.13 O ATOM 0 H GLY A 48 -13.292 -6.635 5.132 1.00 0.04 H new ATOM 0 HA2 GLY A 48 -15.379 -7.225 5.829 1.00 42.24 H new ATOM 0 HA3 GLY A 48 -14.799 -7.459 7.466 1.00 42.24 H new ATOM 764 N LYS A 49 -14.601 -4.374 6.807 1.00 65.22 N ATOM 765 CA LYS A 49 -15.057 -3.033 7.150 1.00 2.40 C ATOM 766 C LYS A 49 -15.415 -2.242 5.896 1.00 62.14 C ATOM 767 O LYS A 49 -15.020 -2.607 4.788 1.00 12.24 O ATOM 768 CB LYS A 49 -13.977 -2.291 7.942 1.00 71.51 C ATOM 769 CG LYS A 49 -14.419 -1.881 9.336 1.00 52.11 C ATOM 770 CD LYS A 49 -14.751 -3.090 10.194 1.00 1.04 C ATOM 771 CE LYS A 49 -13.509 -3.912 10.504 1.00 41.52 C ATOM 772 NZ LYS A 49 -13.762 -4.920 11.570 1.00 73.02 N ATOM 0 H LYS A 49 -13.666 -4.410 6.402 1.00 65.22 H new ATOM 0 HA LYS A 49 -15.951 -3.128 7.766 1.00 2.40 H new ATOM 0 HB2 LYS A 49 -13.095 -2.927 8.022 1.00 71.51 H new ATOM 0 HB3 LYS A 49 -13.679 -1.401 7.388 1.00 71.51 H new ATOM 0 HG2 LYS A 49 -13.629 -1.301 9.813 1.00 52.11 H new ATOM 0 HG3 LYS A 49 -15.292 -1.233 9.266 1.00 52.11 H new ATOM 0 HD2 LYS A 49 -15.212 -2.761 11.125 1.00 1.04 H new ATOM 0 HD3 LYS A 49 -15.482 -3.713 9.679 1.00 1.04 H new ATOM 0 HE2 LYS A 49 -13.173 -4.418 9.599 1.00 41.52 H new ATOM 0 HE3 LYS A 49 -12.703 -3.248 10.816 1.00 41.52 H new ATOM 0 HZ1 LYS A 49 -12.891 -5.459 11.752 1.00 73.02 H new ATOM 0 HZ2 LYS A 49 -14.058 -4.436 12.442 1.00 73.02 H new ATOM 0 HZ3 LYS A 49 -14.514 -5.570 11.262 1.00 73.02 H new ATOM 786 N GLN A 50 -16.163 -1.159 6.078 1.00 44.53 N ATOM 787 CA GLN A 50 -16.572 -0.317 4.960 1.00 52.13 C ATOM 788 C GLN A 50 -15.994 1.088 5.095 1.00 23.31 C ATOM 789 O GLN A 50 -15.593 1.503 6.183 1.00 15.54 O ATOM 790 CB GLN A 50 -18.098 -0.247 4.879 1.00 71.24 C ATOM 791 CG GLN A 50 -18.778 -1.599 5.030 1.00 43.43 C ATOM 792 CD GLN A 50 -19.413 -1.783 6.394 1.00 71.14 C ATOM 793 OE1 GLN A 50 -18.967 -1.202 7.383 1.00 4.30 O ATOM 794 NE2 GLN A 50 -20.462 -2.595 6.454 1.00 62.45 N ATOM 0 H GLN A 50 -16.498 -0.844 6.988 1.00 44.53 H new ATOM 0 HA GLN A 50 -16.186 -0.762 4.043 1.00 52.13 H new ATOM 0 HB2 GLN A 50 -18.464 0.424 5.656 1.00 71.24 H new ATOM 0 HB3 GLN A 50 -18.383 0.189 3.922 1.00 71.24 H new ATOM 0 HG2 GLN A 50 -19.542 -1.705 4.260 1.00 43.43 H new ATOM 0 HG3 GLN A 50 -18.047 -2.390 4.864 1.00 43.43 H new ATOM 0 HE21 GLN A 50 -20.799 -3.056 5.609 1.00 62.45 H new ATOM 0 HE22 GLN A 50 -20.931 -2.757 7.345 1.00 62.45 H new ATOM 803 N LEU A 51 -15.952 1.814 3.984 1.00 41.50 N ATOM 804 CA LEU A 51 -15.422 3.174 3.978 1.00 24.52 C ATOM 805 C LEU A 51 -13.943 3.183 4.353 1.00 32.13 C ATOM 806 O LEU A 51 -13.589 3.019 5.520 1.00 4.31 O ATOM 807 CB LEU A 51 -16.211 4.054 4.948 1.00 12.22 C ATOM 808 CG LEU A 51 -17.733 3.916 4.894 1.00 70.14 C ATOM 809 CD1 LEU A 51 -18.383 4.736 5.997 1.00 35.30 C ATOM 810 CD2 LEU A 51 -18.259 4.341 3.530 1.00 4.12 C ATOM 0 H LEU A 51 -16.278 1.485 3.075 1.00 41.50 H new ATOM 0 HA LEU A 51 -15.525 3.574 2.969 1.00 24.52 H new ATOM 0 HB2 LEU A 51 -15.882 3.828 5.962 1.00 12.22 H new ATOM 0 HB3 LEU A 51 -15.954 5.095 4.754 1.00 12.22 H new ATOM 0 HG LEU A 51 -17.989 2.868 5.050 1.00 70.14 H new ATOM 0 HD11 LEU A 51 -19.466 4.625 5.943 1.00 35.30 H new ATOM 0 HD12 LEU A 51 -18.031 4.385 6.967 1.00 35.30 H new ATOM 0 HD13 LEU A 51 -18.119 5.786 5.873 1.00 35.30 H new ATOM 0 HD21 LEU A 51 -19.344 4.236 3.510 1.00 4.12 H new ATOM 0 HD22 LEU A 51 -17.991 5.381 3.345 1.00 4.12 H new ATOM 0 HD23 LEU A 51 -17.819 3.710 2.758 1.00 4.12 H new ATOM 822 N GLU A 52 -13.086 3.377 3.356 1.00 50.41 N ATOM 823 CA GLU A 52 -11.646 3.410 3.583 1.00 61.54 C ATOM 824 C GLU A 52 -11.045 4.718 3.077 1.00 24.21 C ATOM 825 O GLU A 52 -9.850 4.967 3.237 1.00 23.04 O ATOM 826 CB GLU A 52 -10.972 2.224 2.889 1.00 25.01 C ATOM 827 CG GLU A 52 -11.706 0.908 3.082 1.00 70.12 C ATOM 828 CD GLU A 52 -11.726 0.457 4.530 1.00 40.54 C ATOM 829 OE1 GLU A 52 -10.698 0.628 5.217 1.00 25.04 O ATOM 830 OE2 GLU A 52 -12.769 -0.065 4.975 1.00 61.44 O ATOM 0 H GLU A 52 -13.363 3.514 2.384 1.00 50.41 H new ATOM 0 HA GLU A 52 -11.471 3.342 4.657 1.00 61.54 H new ATOM 0 HB2 GLU A 52 -10.895 2.434 1.822 1.00 25.01 H new ATOM 0 HB3 GLU A 52 -9.955 2.122 3.268 1.00 25.01 H new ATOM 0 HG2 GLU A 52 -12.730 1.012 2.724 1.00 70.12 H new ATOM 0 HG3 GLU A 52 -11.231 0.139 2.473 1.00 70.12 H new ATOM 837 N ASP A 53 -11.881 5.549 2.466 1.00 52.03 N ATOM 838 CA ASP A 53 -11.434 6.832 1.937 1.00 44.24 C ATOM 839 C ASP A 53 -10.728 7.648 3.015 1.00 43.21 C ATOM 840 O ASP A 53 -9.713 8.293 2.753 1.00 24.34 O ATOM 841 CB ASP A 53 -12.620 7.620 1.378 1.00 31.44 C ATOM 842 CG ASP A 53 -12.311 8.261 0.040 1.00 1.31 C ATOM 843 OD1 ASP A 53 -11.436 9.152 -0.003 1.00 72.25 O ATOM 844 OD2 ASP A 53 -12.943 7.872 -0.964 1.00 11.30 O ATOM 0 H ASP A 53 -12.873 5.357 2.325 1.00 52.03 H new ATOM 0 HA ASP A 53 -10.726 6.637 1.132 1.00 44.24 H new ATOM 0 HB2 ASP A 53 -13.476 6.954 1.269 1.00 31.44 H new ATOM 0 HB3 ASP A 53 -12.907 8.394 2.090 1.00 31.44 H new ATOM 849 N GLU A 54 -11.273 7.616 4.227 1.00 73.22 N ATOM 850 CA GLU A 54 -10.696 8.354 5.344 1.00 41.43 C ATOM 851 C GLU A 54 -9.363 7.745 5.768 1.00 31.43 C ATOM 852 O GLU A 54 -8.537 8.406 6.398 1.00 33.55 O ATOM 853 CB GLU A 54 -11.663 8.369 6.529 1.00 34.30 C ATOM 854 CG GLU A 54 -11.984 9.765 7.037 1.00 64.45 C ATOM 855 CD GLU A 54 -10.964 10.269 8.040 1.00 73.24 C ATOM 856 OE1 GLU A 54 -10.907 9.715 9.157 1.00 1.23 O ATOM 857 OE2 GLU A 54 -10.224 11.217 7.706 1.00 45.41 O ATOM 0 H GLU A 54 -12.113 7.087 4.460 1.00 73.22 H new ATOM 0 HA GLU A 54 -10.520 9.378 5.016 1.00 41.43 H new ATOM 0 HB2 GLU A 54 -12.590 7.876 6.236 1.00 34.30 H new ATOM 0 HB3 GLU A 54 -11.235 7.785 7.344 1.00 34.30 H new ATOM 0 HG2 GLU A 54 -12.029 10.453 6.193 1.00 64.45 H new ATOM 0 HG3 GLU A 54 -12.971 9.762 7.499 1.00 64.45 H new ATOM 864 N LYS A 55 -9.160 6.479 5.419 1.00 74.20 N ATOM 865 CA LYS A 55 -7.929 5.778 5.762 1.00 63.20 C ATOM 866 C LYS A 55 -6.945 5.804 4.597 1.00 50.15 C ATOM 867 O LYS A 55 -6.255 4.820 4.332 1.00 21.52 O ATOM 868 CB LYS A 55 -8.234 4.330 6.153 1.00 23.01 C ATOM 869 CG LYS A 55 -8.689 4.172 7.593 1.00 13.24 C ATOM 870 CD LYS A 55 -10.144 4.578 7.766 1.00 65.51 C ATOM 871 CE LYS A 55 -10.883 3.621 8.688 1.00 32.33 C ATOM 872 NZ LYS A 55 -10.556 3.866 10.120 1.00 1.31 N ATOM 0 H LYS A 55 -9.833 5.917 4.898 1.00 74.20 H new ATOM 0 HA LYS A 55 -7.474 6.289 6.610 1.00 63.20 H new ATOM 0 HB2 LYS A 55 -9.007 3.939 5.492 1.00 23.01 H new ATOM 0 HB3 LYS A 55 -7.342 3.724 5.994 1.00 23.01 H new ATOM 0 HG2 LYS A 55 -8.560 3.136 7.905 1.00 13.24 H new ATOM 0 HG3 LYS A 55 -8.061 4.781 8.243 1.00 13.24 H new ATOM 0 HD2 LYS A 55 -10.195 5.588 8.172 1.00 65.51 H new ATOM 0 HD3 LYS A 55 -10.635 4.600 6.793 1.00 65.51 H new ATOM 0 HE2 LYS A 55 -11.957 3.729 8.537 1.00 32.33 H new ATOM 0 HE3 LYS A 55 -10.626 2.594 8.427 1.00 32.33 H new ATOM 0 HZ1 LYS A 55 -11.080 3.193 10.716 1.00 1.31 H new ATOM 0 HZ2 LYS A 55 -9.535 3.739 10.270 1.00 1.31 H new ATOM 0 HZ3 LYS A 55 -10.825 4.837 10.376 1.00 1.31 H new ATOM 886 N ARG A 56 -6.885 6.937 3.904 1.00 33.10 N ATOM 887 CA ARG A 56 -5.986 7.091 2.767 1.00 25.12 C ATOM 888 C ARG A 56 -4.575 6.633 3.125 1.00 45.12 C ATOM 889 O ARG A 56 -4.164 5.524 2.781 1.00 71.15 O ATOM 890 CB ARG A 56 -5.958 8.549 2.305 1.00 74.11 C ATOM 891 CG ARG A 56 -6.161 9.549 3.431 1.00 31.14 C ATOM 892 CD ARG A 56 -7.574 10.111 3.430 1.00 32.31 C ATOM 893 NE ARG A 56 -7.599 11.532 3.767 1.00 63.42 N ATOM 894 CZ ARG A 56 -8.703 12.269 3.762 1.00 54.25 C ATOM 895 NH1 ARG A 56 -9.868 11.723 3.439 1.00 23.10 N ATOM 896 NH2 ARG A 56 -8.645 13.556 4.080 1.00 41.02 N ATOM 0 H ARG A 56 -7.449 7.762 4.111 1.00 33.10 H new ATOM 0 HA ARG A 56 -6.358 6.467 1.954 1.00 25.12 H new ATOM 0 HB2 ARG A 56 -5.002 8.749 1.821 1.00 74.11 H new ATOM 0 HB3 ARG A 56 -6.734 8.698 1.554 1.00 74.11 H new ATOM 0 HG2 ARG A 56 -5.961 9.067 4.388 1.00 31.14 H new ATOM 0 HG3 ARG A 56 -5.444 10.364 3.329 1.00 31.14 H new ATOM 0 HD2 ARG A 56 -8.022 9.964 2.447 1.00 32.31 H new ATOM 0 HD3 ARG A 56 -8.184 9.558 4.144 1.00 32.31 H new ATOM 0 HE ARG A 56 -6.720 11.983 4.020 1.00 63.42 H new ATOM 0 HH11 ARG A 56 -9.917 10.734 3.194 1.00 23.10 H new ATOM 0 HH12 ARG A 56 -10.715 12.292 3.436 1.00 23.10 H new ATOM 0 HH21 ARG A 56 -7.751 13.980 4.329 1.00 41.02 H new ATOM 0 HH22 ARG A 56 -9.494 14.121 4.076 1.00 41.02 H new ATOM 910 N LEU A 57 -3.836 7.494 3.817 1.00 54.25 N ATOM 911 CA LEU A 57 -2.471 7.179 4.221 1.00 44.02 C ATOM 912 C LEU A 57 -2.445 5.983 5.167 1.00 10.12 C ATOM 913 O LEU A 57 -1.521 5.170 5.134 1.00 43.43 O ATOM 914 CB LEU A 57 -1.825 8.391 4.894 1.00 23.05 C ATOM 915 CG LEU A 57 -0.296 8.423 4.895 1.00 41.35 C ATOM 916 CD1 LEU A 57 0.208 9.836 5.148 1.00 21.40 C ATOM 917 CD2 LEU A 57 0.258 7.462 5.936 1.00 12.45 C ATOM 0 H LEU A 57 -4.160 8.416 4.110 1.00 54.25 H new ATOM 0 HA LEU A 57 -1.903 6.923 3.326 1.00 44.02 H new ATOM 0 HB2 LEU A 57 -2.187 9.292 4.399 1.00 23.05 H new ATOM 0 HB3 LEU A 57 -2.170 8.435 5.927 1.00 23.05 H new ATOM 0 HG LEU A 57 0.055 8.104 3.914 1.00 41.35 H new ATOM 0 HD11 LEU A 57 1.298 9.839 5.145 1.00 21.40 H new ATOM 0 HD12 LEU A 57 -0.159 10.499 4.364 1.00 21.40 H new ATOM 0 HD13 LEU A 57 -0.153 10.183 6.116 1.00 21.40 H new ATOM 0 HD21 LEU A 57 1.347 7.499 5.922 1.00 12.45 H new ATOM 0 HD22 LEU A 57 -0.102 7.749 6.924 1.00 12.45 H new ATOM 0 HD23 LEU A 57 -0.074 6.449 5.709 1.00 12.45 H new ATOM 929 N LYS A 58 -3.467 5.880 6.010 1.00 52.12 N ATOM 930 CA LYS A 58 -3.565 4.782 6.964 1.00 72.11 C ATOM 931 C LYS A 58 -3.557 3.436 6.247 1.00 61.33 C ATOM 932 O LYS A 58 -3.151 2.422 6.815 1.00 64.35 O ATOM 933 CB LYS A 58 -4.839 4.918 7.801 1.00 54.15 C ATOM 934 CG LYS A 58 -4.576 5.091 9.286 1.00 21.13 C ATOM 935 CD LYS A 58 -5.142 3.933 10.091 1.00 2.14 C ATOM 936 CE LYS A 58 -5.634 4.391 11.456 1.00 61.12 C ATOM 937 NZ LYS A 58 -5.986 3.240 12.333 1.00 12.31 N ATOM 0 H LYS A 58 -4.240 6.544 6.052 1.00 52.12 H new ATOM 0 HA LYS A 58 -2.698 4.828 7.623 1.00 72.11 H new ATOM 0 HB2 LYS A 58 -5.411 5.773 7.440 1.00 54.15 H new ATOM 0 HB3 LYS A 58 -5.458 4.034 7.651 1.00 54.15 H new ATOM 0 HG2 LYS A 58 -3.503 5.166 9.460 1.00 21.13 H new ATOM 0 HG3 LYS A 58 -5.021 6.025 9.629 1.00 21.13 H new ATOM 0 HD2 LYS A 58 -5.964 3.474 9.542 1.00 2.14 H new ATOM 0 HD3 LYS A 58 -4.376 3.167 10.217 1.00 2.14 H new ATOM 0 HE2 LYS A 58 -4.862 4.992 11.937 1.00 61.12 H new ATOM 0 HE3 LYS A 58 -6.506 5.033 11.331 1.00 61.12 H new ATOM 0 HZ1 LYS A 58 -6.317 3.593 13.254 1.00 12.31 H new ATOM 0 HZ2 LYS A 58 -6.740 2.681 11.886 1.00 12.31 H new ATOM 0 HZ3 LYS A 58 -5.147 2.641 12.473 1.00 12.31 H new ATOM 951 N ASP A 59 -4.006 3.434 4.997 1.00 72.14 N ATOM 952 CA ASP A 59 -4.048 2.212 4.201 1.00 40.51 C ATOM 953 C ASP A 59 -2.687 1.925 3.575 1.00 23.33 C ATOM 954 O ASP A 59 -2.429 0.815 3.108 1.00 1.03 O ATOM 955 CB ASP A 59 -5.112 2.327 3.108 1.00 64.42 C ATOM 956 CG ASP A 59 -6.445 1.745 3.535 1.00 51.15 C ATOM 957 OD1 ASP A 59 -6.793 1.870 4.728 1.00 65.32 O ATOM 958 OD2 ASP A 59 -7.142 1.166 2.675 1.00 4.11 O ATOM 0 H ASP A 59 -4.346 4.265 4.513 1.00 72.14 H new ATOM 0 HA ASP A 59 -4.305 1.385 4.862 1.00 40.51 H new ATOM 0 HB2 ASP A 59 -5.245 3.376 2.843 1.00 64.42 H new ATOM 0 HB3 ASP A 59 -4.765 1.813 2.211 1.00 64.42 H new ATOM 963 N TYR A 60 -1.820 2.931 3.568 1.00 0.35 N ATOM 964 CA TYR A 60 -0.486 2.788 2.997 1.00 73.40 C ATOM 965 C TYR A 60 0.419 1.981 3.923 1.00 61.13 C ATOM 966 O TYR A 60 1.449 1.458 3.499 1.00 62.41 O ATOM 967 CB TYR A 60 0.130 4.163 2.734 1.00 33.22 C ATOM 968 CG TYR A 60 1.484 4.102 2.064 1.00 32.23 C ATOM 969 CD1 TYR A 60 1.635 3.521 0.811 1.00 5.51 C ATOM 970 CD2 TYR A 60 2.612 4.626 2.684 1.00 35.34 C ATOM 971 CE1 TYR A 60 2.871 3.463 0.196 1.00 71.01 C ATOM 972 CE2 TYR A 60 3.851 4.573 2.076 1.00 73.00 C ATOM 973 CZ TYR A 60 3.975 3.990 0.832 1.00 3.21 C ATOM 974 OH TYR A 60 5.208 3.935 0.222 1.00 55.11 O ATOM 0 H TYR A 60 -2.017 3.855 3.952 1.00 0.35 H new ATOM 0 HA TYR A 60 -0.579 2.253 2.052 1.00 73.40 H new ATOM 0 HB2 TYR A 60 -0.549 4.743 2.109 1.00 33.22 H new ATOM 0 HB3 TYR A 60 0.226 4.696 3.680 1.00 33.22 H new ATOM 0 HD1 TYR A 60 0.772 3.108 0.310 1.00 5.51 H new ATOM 0 HD2 TYR A 60 2.518 5.083 3.658 1.00 35.34 H new ATOM 0 HE1 TYR A 60 2.972 3.007 -0.778 1.00 71.01 H new ATOM 0 HE2 TYR A 60 4.717 4.985 2.572 1.00 73.00 H new ATOM 0 HH TYR A 60 5.879 4.351 0.802 1.00 55.11 H new ATOM 984 N GLN A 61 0.026 1.885 5.189 1.00 55.14 N ATOM 985 CA GLN A 61 0.801 1.142 6.175 1.00 10.41 C ATOM 986 C GLN A 61 0.508 -0.352 6.085 1.00 12.54 C ATOM 987 O GLN A 61 1.067 -1.150 6.837 1.00 43.35 O ATOM 988 CB GLN A 61 0.493 1.651 7.585 1.00 63.14 C ATOM 989 CG GLN A 61 0.734 3.142 7.760 1.00 75.35 C ATOM 990 CD GLN A 61 1.682 3.450 8.901 1.00 22.01 C ATOM 991 OE1 GLN A 61 1.282 3.480 10.065 1.00 11.12 O ATOM 992 NE2 GLN A 61 2.948 3.681 8.573 1.00 1.03 N ATOM 0 H GLN A 61 -0.824 2.312 5.556 1.00 55.14 H new ATOM 0 HA GLN A 61 1.858 1.299 5.962 1.00 10.41 H new ATOM 0 HB2 GLN A 61 -0.547 1.429 7.823 1.00 63.14 H new ATOM 0 HB3 GLN A 61 1.107 1.106 8.301 1.00 63.14 H new ATOM 0 HG2 GLN A 61 1.140 3.552 6.835 1.00 75.35 H new ATOM 0 HG3 GLN A 61 -0.218 3.641 7.939 1.00 75.35 H new ATOM 0 HE21 GLN A 61 3.236 3.646 7.595 1.00 1.03 H new ATOM 0 HE22 GLN A 61 3.632 3.894 9.299 1.00 1.03 H new ATOM 1001 N MET A 62 -0.373 -0.722 5.162 1.00 71.21 N ATOM 1002 CA MET A 62 -0.740 -2.121 4.974 1.00 63.21 C ATOM 1003 C MET A 62 0.240 -2.819 4.035 1.00 11.54 C ATOM 1004 O MET A 62 1.005 -3.687 4.455 1.00 34.10 O ATOM 1005 CB MET A 62 -2.161 -2.228 4.418 1.00 42.24 C ATOM 1006 CG MET A 62 -3.158 -1.319 5.118 1.00 5.30 C ATOM 1007 SD MET A 62 -3.422 -1.775 6.842 1.00 22.42 S ATOM 1008 CE MET A 62 -4.646 -0.562 7.330 1.00 60.30 C ATOM 0 H MET A 62 -0.846 -0.073 4.533 1.00 71.21 H new ATOM 0 HA MET A 62 -0.700 -2.615 5.945 1.00 63.21 H new ATOM 0 HB2 MET A 62 -2.146 -1.986 3.355 1.00 42.24 H new ATOM 0 HB3 MET A 62 -2.500 -3.260 4.505 1.00 42.24 H new ATOM 0 HG2 MET A 62 -2.802 -0.290 5.069 1.00 5.30 H new ATOM 0 HG3 MET A 62 -4.110 -1.353 4.587 1.00 5.30 H new ATOM 0 HE1 MET A 62 -5.350 -1.016 8.028 1.00 60.30 H new ATOM 0 HE2 MET A 62 -4.151 0.281 7.811 1.00 60.30 H new ATOM 0 HE3 MET A 62 -5.183 -0.212 6.448 1.00 60.30 H new ATOM 1018 N SER A 63 0.211 -2.433 2.764 1.00 50.32 N ATOM 1019 CA SER A 63 1.094 -3.024 1.765 1.00 32.22 C ATOM 1020 C SER A 63 0.903 -4.537 1.699 1.00 2.52 C ATOM 1021 O SER A 63 1.800 -5.268 1.282 1.00 61.51 O ATOM 1022 CB SER A 63 2.553 -2.696 2.086 1.00 63.32 C ATOM 1023 OG SER A 63 2.687 -1.362 2.544 1.00 24.25 O ATOM 0 H SER A 63 -0.414 -1.713 2.401 1.00 50.32 H new ATOM 0 HA SER A 63 0.839 -2.600 0.794 1.00 32.22 H new ATOM 0 HB2 SER A 63 2.925 -3.384 2.846 1.00 63.32 H new ATOM 0 HB3 SER A 63 3.166 -2.842 1.197 1.00 63.32 H new ATOM 0 HG SER A 63 3.629 -1.178 2.744 1.00 24.25 H new ATOM 1029 N ALA A 64 -0.272 -4.997 2.115 1.00 72.14 N ATOM 1030 CA ALA A 64 -0.583 -6.421 2.101 1.00 24.23 C ATOM 1031 C ALA A 64 -2.003 -6.678 2.592 1.00 14.01 C ATOM 1032 O ALA A 64 -2.246 -7.605 3.364 1.00 2.53 O ATOM 1033 CB ALA A 64 0.419 -7.188 2.953 1.00 53.42 C ATOM 0 H ALA A 64 -1.024 -4.404 2.466 1.00 72.14 H new ATOM 0 HA ALA A 64 -0.514 -6.773 1.072 1.00 24.23 H new ATOM 0 HB1 ALA A 64 0.175 -8.250 2.934 1.00 53.42 H new ATOM 0 HB2 ALA A 64 1.423 -7.039 2.556 1.00 53.42 H new ATOM 0 HB3 ALA A 64 0.377 -6.825 3.980 1.00 53.42 H new ATOM 1039 N GLY A 65 -2.940 -5.850 2.139 1.00 70.10 N ATOM 1040 CA GLY A 65 -4.325 -6.004 2.544 1.00 71.23 C ATOM 1041 C GLY A 65 -5.246 -6.272 1.370 1.00 42.03 C ATOM 1042 O GLY A 65 -5.374 -5.441 0.471 1.00 33.21 O ATOM 0 H GLY A 65 -2.764 -5.076 1.499 1.00 70.10 H new ATOM 0 HA2 GLY A 65 -4.403 -6.824 3.257 1.00 71.23 H new ATOM 0 HA3 GLY A 65 -4.652 -5.101 3.060 1.00 71.23 H new ATOM 1046 N ALA A 66 -5.887 -7.436 1.376 1.00 31.01 N ATOM 1047 CA ALA A 66 -6.801 -7.811 0.304 1.00 44.21 C ATOM 1048 C ALA A 66 -7.979 -6.846 0.224 1.00 44.21 C ATOM 1049 O ALA A 66 -8.565 -6.479 1.243 1.00 72.12 O ATOM 1050 CB ALA A 66 -7.296 -9.235 0.506 1.00 25.30 C ATOM 0 H ALA A 66 -5.790 -8.136 2.112 1.00 31.01 H new ATOM 0 HA ALA A 66 -6.257 -7.758 -0.639 1.00 44.21 H new ATOM 0 HB1 ALA A 66 -7.978 -9.501 -0.302 1.00 25.30 H new ATOM 0 HB2 ALA A 66 -6.447 -9.919 0.505 1.00 25.30 H new ATOM 0 HB3 ALA A 66 -7.818 -9.307 1.460 1.00 25.30 H new ATOM 1056 N THR A 67 -8.321 -6.436 -0.994 1.00 24.22 N ATOM 1057 CA THR A 67 -9.427 -5.512 -1.207 1.00 34.15 C ATOM 1058 C THR A 67 -10.462 -6.103 -2.158 1.00 4.30 C ATOM 1059 O THR A 67 -10.113 -6.749 -3.146 1.00 52.13 O ATOM 1060 CB THR A 67 -8.935 -4.167 -1.772 1.00 50.35 C ATOM 1061 OG1 THR A 67 -7.512 -4.194 -1.933 1.00 74.02 O ATOM 1062 CG2 THR A 67 -9.325 -3.018 -0.854 1.00 62.32 C ATOM 0 H THR A 67 -7.847 -6.730 -1.848 1.00 24.22 H new ATOM 0 HA THR A 67 -9.888 -5.341 -0.234 1.00 34.15 H new ATOM 0 HB THR A 67 -9.407 -4.012 -2.742 1.00 50.35 H new ATOM 0 HG1 THR A 67 -7.262 -4.949 -2.505 1.00 74.02 H new ATOM 0 HG21 THR A 67 -8.966 -2.079 -1.274 1.00 62.32 H new ATOM 0 HG22 THR A 67 -10.410 -2.982 -0.758 1.00 62.32 H new ATOM 0 HG23 THR A 67 -8.878 -3.170 0.129 1.00 62.32 H new ATOM 1070 N PHE A 68 -11.735 -5.877 -1.854 1.00 54.52 N ATOM 1071 CA PHE A 68 -12.821 -6.387 -2.683 1.00 53.01 C ATOM 1072 C PHE A 68 -13.820 -5.281 -3.013 1.00 23.21 C ATOM 1073 O PHE A 68 -14.508 -4.767 -2.131 1.00 20.25 O ATOM 1074 CB PHE A 68 -13.535 -7.539 -1.973 1.00 31.01 C ATOM 1075 CG PHE A 68 -14.814 -7.956 -2.642 1.00 44.51 C ATOM 1076 CD1 PHE A 68 -16.010 -7.332 -2.329 1.00 13.43 C ATOM 1077 CD2 PHE A 68 -14.819 -8.972 -3.584 1.00 43.52 C ATOM 1078 CE1 PHE A 68 -17.189 -7.712 -2.943 1.00 24.10 C ATOM 1079 CE2 PHE A 68 -15.994 -9.356 -4.202 1.00 63.10 C ATOM 1080 CZ PHE A 68 -17.180 -8.727 -3.880 1.00 53.52 C ATOM 0 H PHE A 68 -12.040 -5.344 -1.040 1.00 54.52 H new ATOM 0 HA PHE A 68 -12.391 -6.754 -3.615 1.00 53.01 H new ATOM 0 HB2 PHE A 68 -12.864 -8.396 -1.924 1.00 31.01 H new ATOM 0 HB3 PHE A 68 -13.751 -7.244 -0.946 1.00 31.01 H new ATOM 0 HD1 PHE A 68 -16.022 -6.539 -1.596 1.00 13.43 H new ATOM 0 HD2 PHE A 68 -13.895 -9.469 -3.838 1.00 43.52 H new ATOM 0 HE1 PHE A 68 -18.115 -7.216 -2.691 1.00 24.10 H new ATOM 0 HE2 PHE A 68 -15.984 -10.148 -4.936 1.00 63.10 H new ATOM 0 HZ PHE A 68 -18.099 -9.028 -4.360 1.00 53.52 H new ATOM 1090 N HIS A 69 -13.893 -4.919 -4.290 1.00 25.51 N ATOM 1091 CA HIS A 69 -14.807 -3.875 -4.738 1.00 5.44 C ATOM 1092 C HIS A 69 -16.163 -4.464 -5.113 1.00 10.41 C ATOM 1093 O HIS A 69 -16.245 -5.577 -5.632 1.00 1.54 O ATOM 1094 CB HIS A 69 -14.214 -3.127 -5.932 1.00 40.24 C ATOM 1095 CG HIS A 69 -12.967 -2.365 -5.604 1.00 13.45 C ATOM 1096 ND1 HIS A 69 -12.700 -1.107 -6.103 1.00 31.40 N ATOM 1097 CD2 HIS A 69 -11.913 -2.688 -4.819 1.00 10.03 C ATOM 1098 CE1 HIS A 69 -11.534 -0.691 -5.641 1.00 75.21 C ATOM 1099 NE2 HIS A 69 -11.036 -1.632 -4.859 1.00 14.21 N ATOM 0 H HIS A 69 -13.330 -5.333 -5.033 1.00 25.51 H new ATOM 0 HA HIS A 69 -14.951 -3.174 -3.915 1.00 5.44 H new ATOM 0 HB2 HIS A 69 -13.995 -3.842 -6.725 1.00 40.24 H new ATOM 0 HB3 HIS A 69 -14.960 -2.435 -6.323 1.00 40.24 H new ATOM 0 HD1 HIS A 69 -13.308 -0.580 -6.730 1.00 31.40 H new ATOM 0 HD2 HIS A 69 -11.785 -3.606 -4.264 1.00 10.03 H new ATOM 0 HE1 HIS A 69 -11.068 0.257 -5.865 1.00 75.21 H new ATOM 1107 N MET A 70 -17.224 -3.709 -4.846 1.00 74.43 N ATOM 1108 CA MET A 70 -18.577 -4.157 -5.157 1.00 30.32 C ATOM 1109 C MET A 70 -19.330 -3.099 -5.958 1.00 24.53 C ATOM 1110 O MET A 70 -19.351 -1.925 -5.588 1.00 63.32 O ATOM 1111 CB MET A 70 -19.339 -4.477 -3.870 1.00 33.25 C ATOM 1112 CG MET A 70 -20.827 -4.705 -4.085 1.00 22.03 C ATOM 1113 SD MET A 70 -21.508 -5.945 -2.967 1.00 54.10 S ATOM 1114 CE MET A 70 -21.834 -4.949 -1.515 1.00 14.34 C ATOM 0 H MET A 70 -17.173 -2.786 -4.416 1.00 74.43 H new ATOM 0 HA MET A 70 -18.504 -5.061 -5.762 1.00 30.32 H new ATOM 0 HB2 MET A 70 -18.906 -5.367 -3.413 1.00 33.25 H new ATOM 0 HB3 MET A 70 -19.204 -3.658 -3.164 1.00 33.25 H new ATOM 0 HG2 MET A 70 -21.359 -3.764 -3.945 1.00 22.03 H new ATOM 0 HG3 MET A 70 -20.998 -5.017 -5.115 1.00 22.03 H new ATOM 0 HE1 MET A 70 -22.259 -5.576 -0.732 1.00 14.34 H new ATOM 0 HE2 MET A 70 -20.903 -4.507 -1.160 1.00 14.34 H new ATOM 0 HE3 MET A 70 -22.538 -4.157 -1.768 1.00 14.34 H new ATOM 1124 N VAL A 71 -19.946 -3.523 -7.056 1.00 73.05 N ATOM 1125 CA VAL A 71 -20.701 -2.612 -7.909 1.00 63.11 C ATOM 1126 C VAL A 71 -22.130 -3.103 -8.108 1.00 52.05 C ATOM 1127 O VAL A 71 -22.365 -4.108 -8.780 1.00 51.41 O ATOM 1128 CB VAL A 71 -20.030 -2.446 -9.286 1.00 23.44 C ATOM 1129 CG1 VAL A 71 -20.845 -1.514 -10.169 1.00 32.25 C ATOM 1130 CG2 VAL A 71 -18.607 -1.933 -9.126 1.00 25.42 C ATOM 0 H VAL A 71 -19.937 -4.491 -7.376 1.00 73.05 H new ATOM 0 HA VAL A 71 -20.719 -1.647 -7.403 1.00 63.11 H new ATOM 0 HB VAL A 71 -19.988 -3.422 -9.770 1.00 23.44 H new ATOM 0 HG11 VAL A 71 -20.355 -1.409 -11.137 1.00 32.25 H new ATOM 0 HG12 VAL A 71 -21.844 -1.927 -10.310 1.00 32.25 H new ATOM 0 HG13 VAL A 71 -20.921 -0.536 -9.693 1.00 32.25 H new ATOM 0 HG21 VAL A 71 -18.148 -1.822 -10.108 1.00 25.42 H new ATOM 0 HG22 VAL A 71 -18.623 -0.967 -8.621 1.00 25.42 H new ATOM 0 HG23 VAL A 71 -18.029 -2.642 -8.534 1.00 25.42 H new ATOM 1140 N VAL A 72 -23.083 -2.387 -7.521 1.00 14.04 N ATOM 1141 CA VAL A 72 -24.491 -2.748 -7.635 1.00 33.34 C ATOM 1142 C VAL A 72 -25.147 -2.040 -8.815 1.00 3.44 C ATOM 1143 O VAL A 72 -25.438 -0.846 -8.751 1.00 12.33 O ATOM 1144 CB VAL A 72 -25.265 -2.403 -6.348 1.00 73.44 C ATOM 1145 CG1 VAL A 72 -26.502 -3.279 -6.218 1.00 73.04 C ATOM 1146 CG2 VAL A 72 -24.366 -2.552 -5.130 1.00 54.12 C ATOM 0 H VAL A 72 -22.906 -1.553 -6.961 1.00 14.04 H new ATOM 0 HA VAL A 72 -24.529 -3.825 -7.795 1.00 33.34 H new ATOM 0 HB VAL A 72 -25.589 -1.364 -6.407 1.00 73.44 H new ATOM 0 HG11 VAL A 72 -27.036 -3.021 -5.303 1.00 73.04 H new ATOM 0 HG12 VAL A 72 -27.154 -3.118 -7.077 1.00 73.04 H new ATOM 0 HG13 VAL A 72 -26.204 -4.327 -6.181 1.00 73.04 H new ATOM 0 HG21 VAL A 72 -24.929 -2.304 -4.230 1.00 54.12 H new ATOM 0 HG22 VAL A 72 -24.010 -3.580 -5.064 1.00 54.12 H new ATOM 0 HG23 VAL A 72 -23.514 -1.878 -5.222 1.00 54.12 H new ATOM 1156 N ALA A 73 -25.376 -2.784 -9.892 1.00 13.25 N ATOM 1157 CA ALA A 73 -26.000 -2.227 -11.086 1.00 21.52 C ATOM 1158 C ALA A 73 -27.103 -3.143 -11.606 1.00 13.41 C ATOM 1159 O ALA A 73 -26.831 -4.149 -12.261 1.00 74.53 O ATOM 1160 CB ALA A 73 -24.954 -1.991 -12.166 1.00 35.32 C ATOM 0 H ALA A 73 -25.139 -3.774 -9.962 1.00 13.25 H new ATOM 0 HA ALA A 73 -26.452 -1.272 -10.819 1.00 21.52 H new ATOM 0 HB1 ALA A 73 -25.433 -1.575 -13.052 1.00 35.32 H new ATOM 0 HB2 ALA A 73 -24.202 -1.292 -11.798 1.00 35.32 H new ATOM 0 HB3 ALA A 73 -24.476 -2.936 -12.422 1.00 35.32 H new ATOM 1166 N LEU A 74 -28.349 -2.787 -11.310 1.00 25.43 N ATOM 1167 CA LEU A 74 -29.494 -3.578 -11.747 1.00 52.52 C ATOM 1168 C LEU A 74 -30.520 -2.701 -12.459 1.00 31.31 C ATOM 1169 O LEU A 74 -30.639 -2.738 -13.684 1.00 33.13 O ATOM 1170 CB LEU A 74 -30.144 -4.275 -10.551 1.00 54.10 C ATOM 1171 CG LEU A 74 -29.451 -5.545 -10.056 1.00 40.40 C ATOM 1172 CD1 LEU A 74 -28.456 -5.215 -8.954 1.00 14.41 C ATOM 1173 CD2 LEU A 74 -30.477 -6.556 -9.566 1.00 22.01 C ATOM 0 H LEU A 74 -28.591 -1.957 -10.770 1.00 25.43 H new ATOM 0 HA LEU A 74 -29.138 -4.332 -12.449 1.00 52.52 H new ATOM 0 HB2 LEU A 74 -30.192 -3.566 -9.725 1.00 54.10 H new ATOM 0 HB3 LEU A 74 -31.171 -4.525 -10.816 1.00 54.10 H new ATOM 0 HG LEU A 74 -28.905 -5.987 -10.890 1.00 40.40 H new ATOM 0 HD11 LEU A 74 -27.973 -6.131 -8.614 1.00 14.41 H new ATOM 0 HD12 LEU A 74 -27.702 -4.528 -9.338 1.00 14.41 H new ATOM 0 HD13 LEU A 74 -28.979 -4.749 -8.119 1.00 14.41 H new ATOM 0 HD21 LEU A 74 -29.966 -7.453 -9.218 1.00 22.01 H new ATOM 0 HD22 LEU A 74 -31.051 -6.124 -8.746 1.00 22.01 H new ATOM 0 HD23 LEU A 74 -31.150 -6.816 -10.383 1.00 22.01 H new ATOM 1185 N ARG A 75 -31.257 -1.913 -11.683 1.00 40.02 N ATOM 1186 CA ARG A 75 -32.272 -1.026 -12.240 1.00 20.55 C ATOM 1187 C ARG A 75 -33.251 -1.803 -13.115 1.00 51.12 C ATOM 1188 O ARG A 75 -33.179 -3.028 -13.208 1.00 40.24 O ATOM 1189 CB ARG A 75 -31.614 0.088 -13.056 1.00 34.14 C ATOM 1190 CG ARG A 75 -31.047 1.212 -12.205 1.00 13.52 C ATOM 1191 CD ARG A 75 -29.829 0.756 -11.418 1.00 31.55 C ATOM 1192 NE ARG A 75 -30.189 0.260 -10.092 1.00 23.23 N ATOM 1193 CZ ARG A 75 -29.297 -0.061 -9.160 1.00 74.05 C ATOM 1194 NH1 ARG A 75 -28.001 0.062 -9.409 1.00 22.41 N ATOM 1195 NH2 ARG A 75 -29.703 -0.505 -7.978 1.00 24.24 N ATOM 0 H ARG A 75 -31.171 -1.870 -10.668 1.00 40.02 H new ATOM 0 HA ARG A 75 -32.825 -0.582 -11.412 1.00 20.55 H new ATOM 0 HB2 ARG A 75 -30.813 -0.339 -13.659 1.00 34.14 H new ATOM 0 HB3 ARG A 75 -32.348 0.502 -13.748 1.00 34.14 H new ATOM 0 HG2 ARG A 75 -30.775 2.052 -12.844 1.00 13.52 H new ATOM 0 HG3 ARG A 75 -31.813 1.570 -11.517 1.00 13.52 H new ATOM 0 HD2 ARG A 75 -29.313 -0.029 -11.971 1.00 31.55 H new ATOM 0 HD3 ARG A 75 -29.131 1.587 -11.317 1.00 31.55 H new ATOM 0 HE ARG A 75 -31.179 0.154 -9.869 1.00 23.23 H new ATOM 0 HH11 ARG A 75 -27.686 0.404 -10.317 1.00 22.41 H new ATOM 0 HH12 ARG A 75 -27.318 -0.185 -8.692 1.00 22.41 H new ATOM 0 HH21 ARG A 75 -30.700 -0.600 -7.784 1.00 24.24 H new ATOM 0 HH22 ARG A 75 -29.018 -0.751 -7.263 1.00 24.24 H new ATOM 1209 N ALA A 76 -34.166 -1.081 -13.754 1.00 62.25 N ATOM 1210 CA ALA A 76 -35.158 -1.702 -14.623 1.00 51.33 C ATOM 1211 C ALA A 76 -36.081 -2.623 -13.833 1.00 24.14 C ATOM 1212 O ALA A 76 -35.736 -3.075 -12.742 1.00 31.24 O ATOM 1213 CB ALA A 76 -34.472 -2.472 -15.742 1.00 52.21 C ATOM 0 H ALA A 76 -34.241 -0.066 -13.686 1.00 62.25 H new ATOM 0 HA ALA A 76 -35.766 -0.911 -15.061 1.00 51.33 H new ATOM 0 HB1 ALA A 76 -35.225 -2.930 -16.383 1.00 52.21 H new ATOM 0 HB2 ALA A 76 -33.860 -1.789 -16.332 1.00 52.21 H new ATOM 0 HB3 ALA A 76 -33.838 -3.249 -15.314 1.00 52.21 H new ATOM 1219 N GLY A 77 -37.256 -2.897 -14.391 1.00 31.25 N ATOM 1220 CA GLY A 77 -38.210 -3.763 -13.723 1.00 13.13 C ATOM 1221 C GLY A 77 -38.920 -3.069 -12.577 1.00 52.34 C ATOM 1222 O GLY A 77 -39.251 -3.697 -11.571 1.00 74.33 O ATOM 0 H GLY A 77 -37.564 -2.535 -15.293 1.00 31.25 H new ATOM 0 HA2 GLY A 77 -38.948 -4.111 -14.446 1.00 13.13 H new ATOM 0 HA3 GLY A 77 -37.693 -4.645 -13.345 1.00 13.13 H new ATOM 1226 N CYS A 78 -39.153 -1.770 -12.728 1.00 51.33 N ATOM 1227 CA CYS A 78 -39.826 -0.989 -11.697 1.00 12.44 C ATOM 1228 C CYS A 78 -39.091 -1.098 -10.365 1.00 23.40 C ATOM 1229 O CYS A 78 -38.277 -0.241 -10.022 1.00 31.52 O ATOM 1230 CB CYS A 78 -41.273 -1.458 -11.534 1.00 64.34 C ATOM 1231 SG CYS A 78 -42.230 -1.443 -13.068 1.00 52.20 S ATOM 0 H CYS A 78 -38.886 -1.236 -13.555 1.00 51.33 H new ATOM 0 HA CYS A 78 -39.823 0.055 -12.009 1.00 12.44 H new ATOM 0 HB2 CYS A 78 -41.272 -2.470 -11.128 1.00 64.34 H new ATOM 0 HB3 CYS A 78 -41.770 -0.821 -10.802 1.00 64.34 H new ATOM 0 HG CYS A 78 -43.439 -1.858 -12.829 1.00 52.20 H new TER 1237 CYS A 78