USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 592 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 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 6 HIS : no HD1:sc= -0.564 X(o=0.76,f=0.87) USER MOD Set 2.2: A 20 TYR OH : rot 47:sc= 1.32 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 11 THR OG1 : rot -167:sc= 1.57 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 16 ASN : amide:sc= -11.3! C(o=-11!,f=-16!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 129:sc= -4.43! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.0885 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= -0.64 USER MOD Single : A 49 THR OG1 : rot -91:sc= -1.15 USER MOD Single : A 53 ASN : amide:sc= -0.35 X(o=-0.35,f=-0.0063) USER MOD Single : A 54 ASN : amide:sc= -2.61! X(o=-2.6!,f=-2.1) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 177:sc= -7.02! (180deg=-7.31!) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.294 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -0.35 K(o=-0.35,f=-2.7!) USER MOD Single : A 70 LYS NZ :NH3+ 152:sc= -0.581 (180deg=-2.93!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot -60:sc= 1.13 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 SER OG : rot 91:sc= -6.2! USER MOD Single : A 90 SER OG : rot -168:sc= -0.893! USER MOD ----------------------------------------------------------------- ATOM 71 N HIS A 6 -7.150 -7.858 -3.973 1.00 0.00 N ATOM 72 CA HIS A 6 -6.692 -7.774 -2.556 1.00 0.00 C ATOM 73 C HIS A 6 -7.198 -6.481 -1.909 1.00 0.00 C ATOM 74 O HIS A 6 -6.746 -6.086 -0.853 1.00 0.00 O ATOM 75 CB HIS A 6 -5.165 -7.775 -2.633 1.00 0.00 C ATOM 76 CG HIS A 6 -4.635 -9.061 -2.061 1.00 0.00 C ATOM 77 ND1 HIS A 6 -3.347 -9.508 -2.315 1.00 0.00 N ATOM 78 CD2 HIS A 6 -5.206 -10.008 -1.248 1.00 0.00 C ATOM 79 CE1 HIS A 6 -3.188 -10.675 -1.665 1.00 0.00 C ATOM 80 NE2 HIS A 6 -4.291 -11.026 -0.999 1.00 0.00 N ATOM 0 HA HIS A 6 -7.070 -8.598 -1.951 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.842 -7.665 -3.668 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.762 -6.926 -2.081 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -6.213 -9.969 -0.860 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -2.279 -11.257 -1.680 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -4.432 -11.861 -0.430 1.00 0.00 H new ATOM 88 N THR A 7 -8.136 -5.822 -2.534 1.00 0.00 N ATOM 89 CA THR A 7 -8.673 -4.557 -1.956 1.00 0.00 C ATOM 90 C THR A 7 -9.803 -4.865 -0.968 1.00 0.00 C ATOM 91 O THR A 7 -10.584 -5.774 -1.173 1.00 0.00 O ATOM 92 CB THR A 7 -9.207 -3.769 -3.152 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.331 -4.634 -4.271 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.241 -2.632 -3.488 1.00 0.00 C ATOM 0 H THR A 7 -8.554 -6.105 -3.420 1.00 0.00 H new ATOM 0 HA THR A 7 -7.914 -3.999 -1.407 1.00 0.00 H new ATOM 0 HB THR A 7 -10.184 -3.352 -2.906 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.675 -4.130 -5.038 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.622 -2.071 -4.341 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.148 -1.968 -2.629 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.263 -3.046 -3.734 1.00 0.00 H new ATOM 102 N CYS A 8 -9.893 -4.116 0.100 1.00 0.00 N ATOM 103 CA CYS A 8 -10.971 -4.358 1.106 1.00 0.00 C ATOM 104 C CYS A 8 -12.227 -4.910 0.422 1.00 0.00 C ATOM 105 O CYS A 8 -12.520 -4.587 -0.712 1.00 0.00 O ATOM 106 CB CYS A 8 -11.255 -2.984 1.718 1.00 0.00 C ATOM 107 SG CYS A 8 -11.832 -1.854 0.427 1.00 0.00 S ATOM 0 H CYS A 8 -9.264 -3.344 0.320 1.00 0.00 H new ATOM 0 HA CYS A 8 -10.675 -5.089 1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.007 -3.072 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -10.353 -2.589 2.185 1.00 0.00 H new ATOM 112 N ILE A 9 -12.966 -5.746 1.099 1.00 0.00 N ATOM 113 CA ILE A 9 -14.196 -6.324 0.478 1.00 0.00 C ATOM 114 C ILE A 9 -15.396 -5.398 0.689 1.00 0.00 C ATOM 115 O ILE A 9 -16.325 -5.384 -0.095 1.00 0.00 O ATOM 116 CB ILE A 9 -14.412 -7.657 1.195 1.00 0.00 C ATOM 117 CG1 ILE A 9 -15.741 -8.267 0.743 1.00 0.00 C ATOM 118 CG2 ILE A 9 -14.448 -7.425 2.708 1.00 0.00 C ATOM 119 CD1 ILE A 9 -15.587 -8.840 -0.667 1.00 0.00 C ATOM 0 H ILE A 9 -12.774 -6.054 2.052 1.00 0.00 H new ATOM 0 HA ILE A 9 -14.088 -6.451 -0.599 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.595 -8.337 0.951 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -16.047 -9.052 1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -16.524 -7.509 0.755 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -14.602 -8.376 3.218 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -13.503 -6.988 3.032 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -15.264 -6.746 2.953 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -16.534 -9.274 -0.989 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -15.301 -8.044 -1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -14.816 -9.611 -0.664 1.00 0.00 H new ATOM 131 N ASP A 10 -15.388 -4.627 1.739 1.00 0.00 N ATOM 132 CA ASP A 10 -16.534 -3.707 1.992 1.00 0.00 C ATOM 133 C ASP A 10 -16.244 -2.833 3.213 1.00 0.00 C ATOM 134 O ASP A 10 -17.129 -2.495 3.972 1.00 0.00 O ATOM 135 CB ASP A 10 -17.728 -4.625 2.259 1.00 0.00 C ATOM 136 CG ASP A 10 -18.761 -4.458 1.144 1.00 0.00 C ATOM 137 OD1 ASP A 10 -18.354 -4.234 0.016 1.00 0.00 O ATOM 138 OD2 ASP A 10 -19.941 -4.556 1.437 1.00 0.00 O ATOM 0 H ASP A 10 -14.641 -4.593 2.432 1.00 0.00 H new ATOM 0 HA ASP A 10 -16.719 -3.034 1.155 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -17.398 -5.663 2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -18.176 -4.385 3.223 1.00 0.00 H new ATOM 143 N THR A 11 -15.007 -2.469 3.408 1.00 0.00 N ATOM 144 CA THR A 11 -14.659 -1.619 4.582 1.00 0.00 C ATOM 145 C THR A 11 -14.920 -0.144 4.262 1.00 0.00 C ATOM 146 O THR A 11 -15.300 0.204 3.160 1.00 0.00 O ATOM 147 CB THR A 11 -13.167 -1.864 4.819 1.00 0.00 C ATOM 148 OG1 THR A 11 -12.807 -1.370 6.102 1.00 0.00 O ATOM 149 CG2 THR A 11 -12.352 -1.145 3.744 1.00 0.00 C ATOM 0 H THR A 11 -14.223 -2.723 2.807 1.00 0.00 H new ATOM 0 HA THR A 11 -15.256 -1.862 5.461 1.00 0.00 H new ATOM 0 HB THR A 11 -12.961 -2.933 4.770 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.831 -1.330 6.175 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.290 -1.321 3.914 1.00 0.00 H new ATOM 0 HG22 THR A 11 -12.630 -1.526 2.761 1.00 0.00 H new ATOM 0 HG23 THR A 11 -12.555 -0.075 3.789 1.00 0.00 H new ATOM 157 N ASN A 12 -14.716 0.725 5.212 1.00 0.00 N ATOM 158 CA ASN A 12 -14.950 2.175 4.957 1.00 0.00 C ATOM 159 C ASN A 12 -13.815 2.738 4.103 1.00 0.00 C ATOM 160 O ASN A 12 -12.690 2.853 4.546 1.00 0.00 O ATOM 161 CB ASN A 12 -14.959 2.827 6.340 1.00 0.00 C ATOM 162 CG ASN A 12 -16.132 3.804 6.438 1.00 0.00 C ATOM 163 OD1 ASN A 12 -16.326 4.626 5.564 1.00 0.00 O ATOM 164 ND2 ASN A 12 -16.927 3.750 7.471 1.00 0.00 N ATOM 0 H ASN A 12 -14.398 0.495 6.153 1.00 0.00 H new ATOM 0 HA ASN A 12 -15.880 2.360 4.419 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -15.043 2.063 7.113 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -14.020 3.352 6.512 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.711 4.398 7.545 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -16.764 3.060 8.204 1.00 0.00 H new ATOM 171 N VAL A 13 -14.099 3.078 2.878 1.00 0.00 N ATOM 172 CA VAL A 13 -13.034 3.622 1.991 1.00 0.00 C ATOM 173 C VAL A 13 -13.555 4.819 1.193 1.00 0.00 C ATOM 174 O VAL A 13 -14.222 4.656 0.190 1.00 0.00 O ATOM 175 CB VAL A 13 -12.681 2.468 1.055 1.00 0.00 C ATOM 176 CG1 VAL A 13 -11.556 2.899 0.111 1.00 0.00 C ATOM 177 CG2 VAL A 13 -12.221 1.268 1.884 1.00 0.00 C ATOM 0 H VAL A 13 -15.023 3.003 2.452 1.00 0.00 H new ATOM 0 HA VAL A 13 -12.171 3.976 2.555 1.00 0.00 H new ATOM 0 HB VAL A 13 -13.558 2.193 0.469 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.305 2.075 -0.556 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -11.883 3.756 -0.478 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.677 3.174 0.694 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.968 0.442 1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.344 1.545 2.469 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -13.023 0.961 2.555 1.00 0.00 H new ATOM 187 N PRO A 14 -13.223 5.990 1.666 1.00 0.00 N ATOM 188 CA PRO A 14 -13.653 7.237 0.988 1.00 0.00 C ATOM 189 C PRO A 14 -13.036 7.315 -0.411 1.00 0.00 C ATOM 190 O PRO A 14 -12.026 6.703 -0.689 1.00 0.00 O ATOM 191 CB PRO A 14 -13.114 8.357 1.881 1.00 0.00 C ATOM 192 CG PRO A 14 -12.712 7.701 3.166 1.00 0.00 C ATOM 193 CD PRO A 14 -12.428 6.256 2.864 1.00 0.00 C ATOM 0 HA PRO A 14 -14.733 7.297 0.857 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.264 8.854 1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.874 9.119 2.053 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.830 8.186 3.585 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.507 7.789 3.907 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.366 6.085 2.686 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.721 5.609 3.691 1.00 0.00 H new ATOM 201 N ASP A 15 -13.636 8.066 -1.294 1.00 0.00 N ATOM 202 CA ASP A 15 -13.081 8.182 -2.674 1.00 0.00 C ATOM 203 C ASP A 15 -11.625 8.642 -2.627 1.00 0.00 C ATOM 204 O ASP A 15 -11.045 8.796 -1.571 1.00 0.00 O ATOM 205 CB ASP A 15 -13.953 9.234 -3.362 1.00 0.00 C ATOM 206 CG ASP A 15 -14.921 8.544 -4.323 1.00 0.00 C ATOM 207 OD1 ASP A 15 -14.486 7.653 -5.034 1.00 0.00 O ATOM 208 OD2 ASP A 15 -16.083 8.919 -4.333 1.00 0.00 O ATOM 0 H ASP A 15 -14.485 8.604 -1.121 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.093 7.229 -3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.508 9.805 -2.618 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -13.327 9.942 -3.905 1.00 0.00 H new ATOM 213 N ASN A 16 -11.034 8.864 -3.769 1.00 0.00 N ATOM 214 CA ASN A 16 -9.617 9.323 -3.810 1.00 0.00 C ATOM 215 C ASN A 16 -8.757 8.537 -2.815 1.00 0.00 C ATOM 216 O ASN A 16 -7.770 9.034 -2.308 1.00 0.00 O ATOM 217 CB ASN A 16 -9.681 10.806 -3.436 1.00 0.00 C ATOM 218 CG ASN A 16 -9.895 10.966 -1.929 1.00 0.00 C ATOM 219 OD1 ASN A 16 -9.221 10.343 -1.134 1.00 0.00 O ATOM 220 ND2 ASN A 16 -10.815 11.787 -1.500 1.00 0.00 N ATOM 0 H ASN A 16 -11.475 8.746 -4.681 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.159 9.166 -4.787 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.758 11.303 -3.734 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.493 11.290 -3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.967 11.904 -0.498 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.382 12.311 -2.167 1.00 0.00 H new ATOM 227 N ALA A 17 -9.114 7.312 -2.539 1.00 0.00 N ATOM 228 CA ALA A 17 -8.301 6.502 -1.584 1.00 0.00 C ATOM 229 C ALA A 17 -8.231 5.044 -2.046 1.00 0.00 C ATOM 230 O ALA A 17 -9.047 4.586 -2.820 1.00 0.00 O ATOM 231 CB ALA A 17 -9.036 6.599 -0.246 1.00 0.00 C ATOM 0 H ALA A 17 -9.928 6.838 -2.930 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.275 6.865 -1.514 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.496 6.026 0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.093 7.643 0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.043 6.197 -0.354 1.00 0.00 H new ATOM 237 N ALA A 18 -7.262 4.313 -1.569 1.00 0.00 N ATOM 238 CA ALA A 18 -7.135 2.884 -1.970 1.00 0.00 C ATOM 239 C ALA A 18 -7.107 1.996 -0.723 1.00 0.00 C ATOM 240 O ALA A 18 -6.409 2.275 0.233 1.00 0.00 O ATOM 241 CB ALA A 18 -5.802 2.799 -2.717 1.00 0.00 C ATOM 0 H ALA A 18 -6.551 4.645 -0.917 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.968 2.548 -2.587 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.634 1.774 -3.046 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.828 3.459 -3.584 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.993 3.104 -2.053 1.00 0.00 H new ATOM 247 N CYS A 19 -7.861 0.931 -0.721 1.00 0.00 N ATOM 248 CA CYS A 19 -7.874 0.033 0.469 1.00 0.00 C ATOM 249 C CYS A 19 -7.225 -1.309 0.127 1.00 0.00 C ATOM 250 O CYS A 19 -7.356 -1.809 -0.973 1.00 0.00 O ATOM 251 CB CYS A 19 -9.351 -0.154 0.812 1.00 0.00 C ATOM 252 SG CYS A 19 -10.140 -1.183 -0.452 1.00 0.00 S ATOM 0 H CYS A 19 -8.467 0.644 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.314 0.450 1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.451 -0.622 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.847 0.815 0.869 1.00 0.00 H new ATOM 257 N TYR A 20 -6.528 -1.894 1.059 1.00 0.00 N ATOM 258 CA TYR A 20 -5.871 -3.204 0.781 1.00 0.00 C ATOM 259 C TYR A 20 -6.240 -4.227 1.859 1.00 0.00 C ATOM 260 O TYR A 20 -6.235 -3.934 3.037 1.00 0.00 O ATOM 261 CB TYR A 20 -4.373 -2.911 0.811 1.00 0.00 C ATOM 262 CG TYR A 20 -3.607 -4.159 0.444 1.00 0.00 C ATOM 263 CD1 TYR A 20 -3.500 -4.545 -0.898 1.00 0.00 C ATOM 264 CD2 TYR A 20 -3.008 -4.933 1.445 1.00 0.00 C ATOM 265 CE1 TYR A 20 -2.793 -5.704 -1.237 1.00 0.00 C ATOM 266 CE2 TYR A 20 -2.300 -6.091 1.105 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.192 -6.478 -0.237 1.00 0.00 C ATOM 268 OH TYR A 20 -1.495 -7.620 -0.571 1.00 0.00 O ATOM 0 H TYR A 20 -6.384 -1.525 1.999 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.185 -3.626 -0.174 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.135 -2.108 0.114 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.078 -2.570 1.803 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.963 -3.949 -1.670 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.092 -4.636 2.480 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.711 -6.002 -2.272 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.837 -6.687 1.878 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.886 -7.426 -1.314 1.00 0.00 H new ATOM 278 N ARG A 21 -6.554 -5.429 1.459 1.00 0.00 N ATOM 279 CA ARG A 21 -6.921 -6.479 2.454 1.00 0.00 C ATOM 280 C ARG A 21 -5.767 -7.477 2.607 1.00 0.00 C ATOM 281 O ARG A 21 -5.154 -7.882 1.639 1.00 0.00 O ATOM 282 CB ARG A 21 -8.155 -7.166 1.866 1.00 0.00 C ATOM 283 CG ARG A 21 -8.279 -8.582 2.432 1.00 0.00 C ATOM 284 CD ARG A 21 -9.555 -9.236 1.899 1.00 0.00 C ATOM 285 NE ARG A 21 -10.280 -9.705 3.111 1.00 0.00 N ATOM 286 CZ ARG A 21 -11.479 -10.211 3.001 1.00 0.00 C ATOM 287 NH1 ARG A 21 -12.044 -10.305 1.829 1.00 0.00 N ATOM 288 NH2 ARG A 21 -12.113 -10.622 4.066 1.00 0.00 N ATOM 0 H ARG A 21 -6.573 -5.731 0.485 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.121 -6.067 3.443 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.050 -6.590 2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.078 -7.204 0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.409 -9.175 2.150 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.303 -8.549 3.521 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.155 -8.526 1.330 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.324 -10.066 1.231 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.840 -9.631 4.028 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.549 -9.983 0.997 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.980 -10.700 1.745 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.672 -10.548 4.983 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.049 -11.017 3.981 1.00 0.00 H new ATOM 302 N TYR A 22 -5.467 -7.875 3.812 1.00 0.00 N ATOM 303 CA TYR A 22 -4.354 -8.845 4.020 1.00 0.00 C ATOM 304 C TYR A 22 -4.814 -10.263 3.669 1.00 0.00 C ATOM 305 O TYR A 22 -5.950 -10.486 3.301 1.00 0.00 O ATOM 306 CB TYR A 22 -4.007 -8.744 5.505 1.00 0.00 C ATOM 307 CG TYR A 22 -2.594 -9.225 5.726 1.00 0.00 C ATOM 308 CD1 TYR A 22 -1.539 -8.661 4.999 1.00 0.00 C ATOM 309 CD2 TYR A 22 -2.338 -10.237 6.660 1.00 0.00 C ATOM 310 CE1 TYR A 22 -0.228 -9.108 5.204 1.00 0.00 C ATOM 311 CE2 TYR A 22 -1.027 -10.683 6.866 1.00 0.00 C ATOM 312 CZ TYR A 22 0.028 -10.119 6.137 1.00 0.00 C ATOM 313 OH TYR A 22 1.320 -10.561 6.340 1.00 0.00 O ATOM 0 H TYR A 22 -5.943 -7.571 4.661 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.494 -8.626 3.387 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.109 -7.713 5.844 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.702 -9.343 6.093 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.736 -7.880 4.279 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.151 -10.673 7.221 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.585 -8.673 4.642 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.829 -11.462 7.587 1.00 0.00 H new ATOM 0 HH TYR A 22 1.322 -11.265 7.022 1.00 0.00 H new ATOM 323 N LEU A 23 -3.937 -11.222 3.780 1.00 0.00 N ATOM 324 CA LEU A 23 -4.317 -12.627 3.453 1.00 0.00 C ATOM 325 C LEU A 23 -5.203 -13.210 4.555 1.00 0.00 C ATOM 326 O LEU A 23 -5.968 -14.127 4.329 1.00 0.00 O ATOM 327 CB LEU A 23 -2.991 -13.386 3.369 1.00 0.00 C ATOM 328 CG LEU A 23 -2.316 -13.087 2.030 1.00 0.00 C ATOM 329 CD1 LEU A 23 -1.358 -11.905 2.195 1.00 0.00 C ATOM 330 CD2 LEU A 23 -1.531 -14.317 1.570 1.00 0.00 C ATOM 0 H LEU A 23 -2.972 -11.094 4.084 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.885 -12.695 2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.339 -13.092 4.191 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.166 -14.457 3.469 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.075 -12.840 1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.876 -11.691 1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.915 -11.028 2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.599 -12.153 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.049 -14.105 0.615 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.772 -14.563 2.313 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.212 -15.160 1.454 1.00 0.00 H new ATOM 342 N ASP A 24 -5.105 -12.691 5.749 1.00 0.00 N ATOM 343 CA ASP A 24 -5.939 -13.224 6.866 1.00 0.00 C ATOM 344 C ASP A 24 -7.381 -12.721 6.741 1.00 0.00 C ATOM 345 O ASP A 24 -8.215 -12.988 7.584 1.00 0.00 O ATOM 346 CB ASP A 24 -5.290 -12.681 8.138 1.00 0.00 C ATOM 347 CG ASP A 24 -5.986 -13.277 9.362 1.00 0.00 C ATOM 348 OD1 ASP A 24 -6.613 -14.315 9.215 1.00 0.00 O ATOM 349 OD2 ASP A 24 -5.882 -12.689 10.424 1.00 0.00 O ATOM 0 H ASP A 24 -4.484 -11.922 6.000 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.984 -14.313 6.863 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.229 -12.931 8.152 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.362 -11.594 8.160 1.00 0.00 H new ATOM 354 N GLY A 25 -7.682 -12.000 5.697 1.00 0.00 N ATOM 355 CA GLY A 25 -9.071 -11.485 5.522 1.00 0.00 C ATOM 356 C GLY A 25 -9.200 -10.112 6.184 1.00 0.00 C ATOM 357 O GLY A 25 -10.261 -9.522 6.206 1.00 0.00 O ATOM 0 H GLY A 25 -7.028 -11.745 4.957 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.311 -11.412 4.461 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.785 -12.180 5.963 1.00 0.00 H new ATOM 361 N THR A 26 -8.130 -9.597 6.722 1.00 0.00 N ATOM 362 CA THR A 26 -8.199 -8.259 7.378 1.00 0.00 C ATOM 363 C THR A 26 -8.582 -7.190 6.353 1.00 0.00 C ATOM 364 O THR A 26 -8.896 -7.489 5.218 1.00 0.00 O ATOM 365 CB THR A 26 -6.789 -8.007 7.916 1.00 0.00 C ATOM 366 OG1 THR A 26 -5.922 -7.690 6.836 1.00 0.00 O ATOM 367 CG2 THR A 26 -6.281 -9.260 8.631 1.00 0.00 C ATOM 0 H THR A 26 -7.212 -10.042 6.737 1.00 0.00 H new ATOM 0 HA THR A 26 -8.948 -8.224 8.169 1.00 0.00 H new ATOM 0 HB THR A 26 -6.812 -7.175 8.620 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.435 -6.864 7.039 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.277 -9.079 9.014 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.947 -9.501 9.460 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.257 -10.094 7.930 1.00 0.00 H new ATOM 375 N GLU A 27 -8.557 -5.944 6.741 1.00 0.00 N ATOM 376 CA GLU A 27 -8.919 -4.859 5.784 1.00 0.00 C ATOM 377 C GLU A 27 -8.138 -3.584 6.114 1.00 0.00 C ATOM 378 O GLU A 27 -7.844 -3.303 7.259 1.00 0.00 O ATOM 379 CB GLU A 27 -10.419 -4.638 5.984 1.00 0.00 C ATOM 380 CG GLU A 27 -11.202 -5.654 5.149 1.00 0.00 C ATOM 381 CD GLU A 27 -12.099 -6.486 6.066 1.00 0.00 C ATOM 382 OE1 GLU A 27 -12.869 -5.894 6.803 1.00 0.00 O ATOM 383 OE2 GLU A 27 -12.001 -7.701 6.015 1.00 0.00 O ATOM 0 H GLU A 27 -8.302 -5.630 7.678 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.681 -5.120 4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.675 -4.744 7.038 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.690 -3.624 5.690 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.806 -5.138 4.402 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.514 -6.304 4.609 1.00 0.00 H new ATOM 390 N GLU A 28 -7.799 -2.810 5.120 1.00 0.00 N ATOM 391 CA GLU A 28 -7.038 -1.555 5.378 1.00 0.00 C ATOM 392 C GLU A 28 -7.396 -0.495 4.333 1.00 0.00 C ATOM 393 O GLU A 28 -7.548 -0.789 3.165 1.00 0.00 O ATOM 394 CB GLU A 28 -5.566 -1.952 5.254 1.00 0.00 C ATOM 395 CG GLU A 28 -4.695 -0.695 5.239 1.00 0.00 C ATOM 396 CD GLU A 28 -4.567 -0.142 6.660 1.00 0.00 C ATOM 397 OE1 GLU A 28 -4.286 -0.922 7.554 1.00 0.00 O ATOM 398 OE2 GLU A 28 -4.757 1.051 6.829 1.00 0.00 O ATOM 0 H GLU A 28 -8.016 -2.992 4.140 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.265 -1.128 6.355 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.281 -2.594 6.087 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.409 -2.526 4.341 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.708 -0.929 4.839 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.135 0.057 4.584 1.00 0.00 H new ATOM 405 N TRP A 29 -7.530 0.737 4.743 1.00 0.00 N ATOM 406 CA TRP A 29 -7.874 1.813 3.767 1.00 0.00 C ATOM 407 C TRP A 29 -6.794 2.895 3.773 1.00 0.00 C ATOM 408 O TRP A 29 -6.489 3.478 4.795 1.00 0.00 O ATOM 409 CB TRP A 29 -9.214 2.392 4.234 1.00 0.00 C ATOM 410 CG TRP A 29 -9.363 2.222 5.714 1.00 0.00 C ATOM 411 CD1 TRP A 29 -9.331 3.231 6.617 1.00 0.00 C ATOM 412 CD2 TRP A 29 -9.569 0.998 6.475 1.00 0.00 C ATOM 413 NE1 TRP A 29 -9.506 2.702 7.882 1.00 0.00 N ATOM 414 CE2 TRP A 29 -9.657 1.330 7.847 1.00 0.00 C ATOM 415 CE3 TRP A 29 -9.689 -0.355 6.111 1.00 0.00 C ATOM 416 CZ2 TRP A 29 -9.855 0.354 8.824 1.00 0.00 C ATOM 417 CZ3 TRP A 29 -9.889 -1.340 7.091 1.00 0.00 C ATOM 418 CH2 TRP A 29 -9.973 -0.985 8.445 1.00 0.00 C ATOM 0 H TRP A 29 -7.417 1.046 5.709 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.940 1.427 2.750 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -9.272 3.449 3.974 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.034 1.892 3.719 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -9.192 4.277 6.387 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.522 3.258 8.737 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -9.627 -0.638 5.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.917 0.632 9.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -9.979 -2.376 6.801 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -10.129 -1.747 9.194 1.00 0.00 H new ATOM 429 N ARG A 30 -6.217 3.170 2.637 1.00 0.00 N ATOM 430 CA ARG A 30 -5.159 4.219 2.572 1.00 0.00 C ATOM 431 C ARG A 30 -5.440 5.169 1.407 1.00 0.00 C ATOM 432 O ARG A 30 -6.169 4.844 0.492 1.00 0.00 O ATOM 433 CB ARG A 30 -3.854 3.459 2.341 1.00 0.00 C ATOM 434 CG ARG A 30 -2.725 4.131 3.125 1.00 0.00 C ATOM 435 CD ARG A 30 -2.574 3.453 4.489 1.00 0.00 C ATOM 436 NE ARG A 30 -2.160 2.057 4.181 1.00 0.00 N ATOM 437 CZ ARG A 30 -1.629 1.312 5.113 1.00 0.00 C ATOM 438 NH1 ARG A 30 -1.458 1.790 6.315 1.00 0.00 N ATOM 439 NH2 ARG A 30 -1.269 0.087 4.841 1.00 0.00 N ATOM 0 H ARG A 30 -6.432 2.714 1.750 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.118 4.823 3.478 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.964 2.422 2.658 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.613 3.443 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.791 4.062 2.568 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.941 5.191 3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.828 3.960 5.101 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.511 3.473 5.046 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.291 1.682 3.242 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.739 2.747 6.528 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.043 1.207 7.042 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.403 -0.287 3.902 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.854 -0.496 5.568 1.00 0.00 H new ATOM 453 N CYS A 31 -4.873 6.343 1.432 1.00 0.00 N ATOM 454 CA CYS A 31 -5.118 7.307 0.324 1.00 0.00 C ATOM 455 C CYS A 31 -3.870 7.445 -0.552 1.00 0.00 C ATOM 456 O CYS A 31 -2.763 7.192 -0.117 1.00 0.00 O ATOM 457 CB CYS A 31 -5.444 8.631 1.015 1.00 0.00 C ATOM 458 SG CYS A 31 -7.221 8.714 1.341 1.00 0.00 S ATOM 0 H CYS A 31 -4.252 6.676 2.170 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.925 6.982 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.887 8.714 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.139 9.467 0.386 1.00 0.00 H new ATOM 463 N LEU A 32 -4.041 7.843 -1.783 1.00 0.00 N ATOM 464 CA LEU A 32 -2.869 7.996 -2.691 1.00 0.00 C ATOM 465 C LEU A 32 -1.864 8.990 -2.099 1.00 0.00 C ATOM 466 O LEU A 32 -2.045 9.497 -1.011 1.00 0.00 O ATOM 467 CB LEU A 32 -3.450 8.532 -4.000 1.00 0.00 C ATOM 468 CG LEU A 32 -4.634 7.663 -4.428 1.00 0.00 C ATOM 469 CD1 LEU A 32 -5.835 8.554 -4.746 1.00 0.00 C ATOM 470 CD2 LEU A 32 -4.251 6.862 -5.676 1.00 0.00 C ATOM 0 H LEU A 32 -4.944 8.069 -2.200 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.334 7.057 -2.837 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.772 9.565 -3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.685 8.531 -4.777 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.894 6.980 -3.619 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.678 7.934 -5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.108 9.127 -3.860 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.577 9.238 -5.555 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.093 6.242 -5.983 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.992 7.547 -6.483 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.395 6.226 -5.451 1.00 0.00 H new ATOM 482 N LEU A 33 -0.805 9.270 -2.810 1.00 0.00 N ATOM 483 CA LEU A 33 0.211 10.231 -2.288 1.00 0.00 C ATOM 484 C LEU A 33 -0.265 11.672 -2.492 1.00 0.00 C ATOM 485 O LEU A 33 0.118 12.570 -1.770 1.00 0.00 O ATOM 486 CB LEU A 33 1.471 9.961 -3.111 1.00 0.00 C ATOM 487 CG LEU A 33 1.895 8.501 -2.932 1.00 0.00 C ATOM 488 CD1 LEU A 33 1.380 7.671 -4.109 1.00 0.00 C ATOM 489 CD2 LEU A 33 3.423 8.419 -2.881 1.00 0.00 C ATOM 0 H LEU A 33 -0.599 8.876 -3.728 1.00 0.00 H new ATOM 0 HA LEU A 33 0.386 10.105 -1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.282 10.169 -4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.275 10.626 -2.794 1.00 0.00 H new ATOM 0 HG LEU A 33 1.477 8.112 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.682 6.632 -3.981 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.292 7.731 -4.148 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.798 8.059 -5.038 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.728 7.380 -2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.839 8.808 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.791 9.011 -2.043 1.00 0.00 H new ATOM 501 N THR A 34 -1.097 11.900 -3.472 1.00 0.00 N ATOM 502 CA THR A 34 -1.595 13.285 -3.718 1.00 0.00 C ATOM 503 C THR A 34 -2.726 13.623 -2.744 1.00 0.00 C ATOM 504 O THR A 34 -3.375 14.643 -2.862 1.00 0.00 O ATOM 505 CB THR A 34 -2.114 13.268 -5.158 1.00 0.00 C ATOM 506 OG1 THR A 34 -1.544 12.167 -5.853 1.00 0.00 O ATOM 507 CG2 THR A 34 -1.728 14.571 -5.858 1.00 0.00 C ATOM 0 H THR A 34 -1.453 11.190 -4.112 1.00 0.00 H new ATOM 0 HA THR A 34 -0.818 14.035 -3.572 1.00 0.00 H new ATOM 0 HB THR A 34 -3.200 13.171 -5.151 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.877 12.154 -6.775 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.098 14.557 -6.883 1.00 0.00 H new ATOM 0 HG22 THR A 34 -2.167 15.414 -5.325 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.643 14.672 -5.866 1.00 0.00 H new ATOM 515 N PHE A 35 -2.967 12.774 -1.782 1.00 0.00 N ATOM 516 CA PHE A 35 -4.057 13.046 -0.801 1.00 0.00 C ATOM 517 C PHE A 35 -3.565 12.786 0.625 1.00 0.00 C ATOM 518 O PHE A 35 -2.620 12.054 0.842 1.00 0.00 O ATOM 519 CB PHE A 35 -5.169 12.064 -1.167 1.00 0.00 C ATOM 520 CG PHE A 35 -6.446 12.822 -1.443 1.00 0.00 C ATOM 521 CD1 PHE A 35 -7.282 13.195 -0.383 1.00 0.00 C ATOM 522 CD2 PHE A 35 -6.797 13.146 -2.759 1.00 0.00 C ATOM 523 CE1 PHE A 35 -8.468 13.894 -0.641 1.00 0.00 C ATOM 524 CE2 PHE A 35 -7.982 13.844 -3.016 1.00 0.00 C ATOM 525 CZ PHE A 35 -8.818 14.217 -1.956 1.00 0.00 C ATOM 0 H PHE A 35 -2.456 11.904 -1.633 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.395 14.082 -0.837 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.882 11.485 -2.044 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.324 11.355 -0.354 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.012 12.944 0.632 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.153 12.857 -3.576 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -9.112 14.184 0.176 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -8.252 14.095 -4.031 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.734 14.754 -2.154 1.00 0.00 H new ATOM 535 N LYS A 36 -4.207 13.370 1.601 1.00 0.00 N ATOM 536 CA LYS A 36 -3.779 13.144 3.011 1.00 0.00 C ATOM 537 C LYS A 36 -5.001 12.817 3.873 1.00 0.00 C ATOM 538 O LYS A 36 -5.977 13.540 3.882 1.00 0.00 O ATOM 539 CB LYS A 36 -3.148 14.465 3.453 1.00 0.00 C ATOM 540 CG LYS A 36 -1.629 14.386 3.285 1.00 0.00 C ATOM 541 CD LYS A 36 -1.011 13.741 4.528 1.00 0.00 C ATOM 542 CE LYS A 36 -1.081 14.722 5.701 1.00 0.00 C ATOM 543 NZ LYS A 36 -1.020 13.868 6.919 1.00 0.00 N ATOM 0 H LYS A 36 -5.007 13.992 1.483 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.081 12.312 3.108 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.548 15.288 2.860 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.399 14.670 4.494 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.380 13.803 2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.216 15.384 3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.542 12.822 4.776 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.025 13.466 4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.253 15.430 5.673 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.001 15.306 5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.063 14.469 7.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.824 13.208 6.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.130 13.329 6.921 1.00 0.00 H new ATOM 557 N GLU A 37 -4.955 11.733 4.595 1.00 0.00 N ATOM 558 CA GLU A 37 -6.117 11.363 5.449 1.00 0.00 C ATOM 559 C GLU A 37 -5.868 11.763 6.904 1.00 0.00 C ATOM 560 O GLU A 37 -4.857 11.426 7.487 1.00 0.00 O ATOM 561 CB GLU A 37 -6.241 9.847 5.317 1.00 0.00 C ATOM 562 CG GLU A 37 -7.441 9.514 4.430 1.00 0.00 C ATOM 563 CD GLU A 37 -7.498 8.005 4.192 1.00 0.00 C ATOM 564 OE1 GLU A 37 -6.454 7.376 4.245 1.00 0.00 O ATOM 565 OE2 GLU A 37 -8.587 7.502 3.961 1.00 0.00 O ATOM 0 H GLU A 37 -4.165 11.089 4.631 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.029 11.874 5.141 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.330 9.432 4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.364 9.394 6.301 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.362 9.853 4.904 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.360 10.040 3.479 1.00 0.00 H new ATOM 572 N GLU A 38 -6.788 12.474 7.497 1.00 0.00 N ATOM 573 CA GLU A 38 -6.609 12.890 8.917 1.00 0.00 C ATOM 574 C GLU A 38 -7.937 12.765 9.669 1.00 0.00 C ATOM 575 O GLU A 38 -8.802 13.613 9.565 1.00 0.00 O ATOM 576 CB GLU A 38 -6.164 14.351 8.849 1.00 0.00 C ATOM 577 CG GLU A 38 -5.393 14.709 10.121 1.00 0.00 C ATOM 578 CD GLU A 38 -3.890 14.637 9.846 1.00 0.00 C ATOM 579 OE1 GLU A 38 -3.338 15.635 9.413 1.00 0.00 O ATOM 580 OE2 GLU A 38 -3.316 13.584 10.073 1.00 0.00 O ATOM 0 H GLU A 38 -7.656 12.785 7.060 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.884 12.270 9.444 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.535 14.510 7.973 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.032 15.002 8.741 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.665 15.711 10.453 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.659 14.023 10.925 1.00 0.00 H new ATOM 587 N GLY A 39 -8.105 11.715 10.425 1.00 0.00 N ATOM 588 CA GLY A 39 -9.378 11.538 11.182 1.00 0.00 C ATOM 589 C GLY A 39 -10.274 10.533 10.456 1.00 0.00 C ATOM 590 O GLY A 39 -11.465 10.469 10.690 1.00 0.00 O ATOM 0 H GLY A 39 -7.417 10.972 10.552 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -9.166 11.187 12.192 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -9.891 12.495 11.278 1.00 0.00 H new ATOM 594 N GLY A 40 -9.714 9.747 9.578 1.00 0.00 N ATOM 595 CA GLY A 40 -10.540 8.747 8.841 1.00 0.00 C ATOM 596 C GLY A 40 -11.054 9.368 7.540 1.00 0.00 C ATOM 597 O GLY A 40 -11.657 8.706 6.720 1.00 0.00 O ATOM 0 H GLY A 40 -8.722 9.753 9.339 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.946 7.859 8.623 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.378 8.426 9.459 1.00 0.00 H new ATOM 601 N LYS A 41 -10.811 10.635 7.342 1.00 0.00 N ATOM 602 CA LYS A 41 -11.276 11.298 6.092 1.00 0.00 C ATOM 603 C LYS A 41 -10.081 11.581 5.182 1.00 0.00 C ATOM 604 O LYS A 41 -8.962 11.699 5.636 1.00 0.00 O ATOM 605 CB LYS A 41 -11.924 12.605 6.552 1.00 0.00 C ATOM 606 CG LYS A 41 -13.445 12.497 6.416 1.00 0.00 C ATOM 607 CD LYS A 41 -14.112 13.043 7.680 1.00 0.00 C ATOM 608 CE LYS A 41 -15.632 12.988 7.520 1.00 0.00 C ATOM 609 NZ LYS A 41 -16.174 13.467 8.822 1.00 0.00 N ATOM 0 H LYS A 41 -10.310 11.240 7.993 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.973 10.680 5.526 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.655 12.812 7.588 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -11.553 13.437 5.954 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -13.783 13.056 5.543 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -13.734 11.458 6.260 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -13.806 12.458 8.547 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.791 14.069 7.859 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -15.965 13.620 6.697 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -15.969 11.975 7.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -17.213 13.458 8.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -15.846 12.842 9.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -15.842 14.436 9.001 1.00 0.00 H new ATOM 623 N CYS A 42 -10.304 11.686 3.902 1.00 0.00 N ATOM 624 CA CYS A 42 -9.173 11.954 2.970 1.00 0.00 C ATOM 625 C CYS A 42 -9.314 13.346 2.348 1.00 0.00 C ATOM 626 O CYS A 42 -10.329 13.680 1.771 1.00 0.00 O ATOM 627 CB CYS A 42 -9.279 10.867 1.901 1.00 0.00 C ATOM 628 SG CYS A 42 -7.677 10.665 1.085 1.00 0.00 S ATOM 0 H CYS A 42 -11.219 11.598 3.461 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.207 11.935 3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.590 9.926 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -10.041 11.135 1.169 1.00 0.00 H new ATOM 633 N VAL A 43 -8.297 14.156 2.463 1.00 0.00 N ATOM 634 CA VAL A 43 -8.359 15.530 1.882 1.00 0.00 C ATOM 635 C VAL A 43 -7.127 15.777 1.009 1.00 0.00 C ATOM 636 O VAL A 43 -6.168 15.033 1.068 1.00 0.00 O ATOM 637 CB VAL A 43 -8.359 16.470 3.090 1.00 0.00 C ATOM 638 CG1 VAL A 43 -9.287 15.913 4.173 1.00 0.00 C ATOM 639 CG2 VAL A 43 -6.937 16.585 3.648 1.00 0.00 C ATOM 0 H VAL A 43 -7.423 13.926 2.935 1.00 0.00 H new ATOM 0 HA VAL A 43 -9.236 15.680 1.252 1.00 0.00 H new ATOM 0 HB VAL A 43 -8.710 17.455 2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -9.286 16.583 5.033 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.299 15.831 3.778 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -8.937 14.928 4.481 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -6.937 17.254 4.508 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.586 15.600 3.955 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.275 16.983 2.879 1.00 0.00 H new ATOM 649 N PRO A 44 -7.186 16.824 0.231 1.00 0.00 N ATOM 650 CA PRO A 44 -6.048 17.169 -0.651 1.00 0.00 C ATOM 651 C PRO A 44 -4.778 17.324 0.187 1.00 0.00 C ATOM 652 O PRO A 44 -4.802 17.883 1.267 1.00 0.00 O ATOM 653 CB PRO A 44 -6.450 18.501 -1.290 1.00 0.00 C ATOM 654 CG PRO A 44 -7.660 18.973 -0.540 1.00 0.00 C ATOM 655 CD PRO A 44 -8.294 17.768 0.102 1.00 0.00 C ATOM 0 HA PRO A 44 -5.840 16.406 -1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.640 19.227 -1.220 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.673 18.374 -2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -7.380 19.707 0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -8.363 19.462 -1.215 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.728 18.012 1.072 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -9.097 17.362 -0.513 1.00 0.00 H new ATOM 663 N ALA A 45 -3.672 16.829 -0.290 1.00 0.00 N ATOM 664 CA ALA A 45 -2.410 16.945 0.495 1.00 0.00 C ATOM 665 C ALA A 45 -1.362 17.739 -0.287 1.00 0.00 C ATOM 666 O ALA A 45 -1.681 18.504 -1.175 1.00 0.00 O ATOM 667 CB ALA A 45 -1.942 15.506 0.703 1.00 0.00 C ATOM 0 H ALA A 45 -3.585 16.350 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.562 17.469 1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.014 15.504 1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.705 14.950 1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.772 15.035 -0.265 1.00 0.00 H new ATOM 673 N SER A 46 -0.111 17.563 0.042 1.00 0.00 N ATOM 674 CA SER A 46 0.965 18.303 -0.677 1.00 0.00 C ATOM 675 C SER A 46 2.303 18.105 0.039 1.00 0.00 C ATOM 676 O SER A 46 3.326 17.885 -0.580 1.00 0.00 O ATOM 677 CB SER A 46 0.541 19.769 -0.627 1.00 0.00 C ATOM 678 OG SER A 46 -0.219 19.999 0.552 1.00 0.00 O ATOM 0 H SER A 46 0.213 16.937 0.779 1.00 0.00 H new ATOM 0 HA SER A 46 1.095 17.955 -1.702 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.420 20.414 -0.639 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.049 20.019 -1.508 1.00 0.00 H new ATOM 0 HG SER A 46 -0.491 20.940 0.587 1.00 0.00 H new ATOM 684 N ASN A 47 2.303 18.183 1.343 1.00 0.00 N ATOM 685 CA ASN A 47 3.573 18.001 2.102 1.00 0.00 C ATOM 686 C ASN A 47 3.810 16.517 2.400 1.00 0.00 C ATOM 687 O ASN A 47 4.789 16.149 3.020 1.00 0.00 O ATOM 688 CB ASN A 47 3.371 18.783 3.401 1.00 0.00 C ATOM 689 CG ASN A 47 4.258 20.029 3.390 1.00 0.00 C ATOM 690 OD1 ASN A 47 5.202 20.123 4.148 1.00 0.00 O ATOM 691 ND2 ASN A 47 3.992 20.997 2.556 1.00 0.00 N ATOM 0 H ASN A 47 1.478 18.365 1.915 1.00 0.00 H new ATOM 0 HA ASN A 47 4.440 18.352 1.543 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.325 19.070 3.506 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.618 18.156 4.258 1.00 0.00 H new ATOM 0 HD21 ASN A 47 4.577 21.832 2.541 1.00 0.00 H new ATOM 0 HD22 ASN A 47 3.199 20.918 1.919 1.00 0.00 H new ATOM 698 N VAL A 48 2.925 15.662 1.967 1.00 0.00 N ATOM 699 CA VAL A 48 3.105 14.205 2.230 1.00 0.00 C ATOM 700 C VAL A 48 4.461 13.738 1.694 1.00 0.00 C ATOM 701 O VAL A 48 4.812 13.995 0.560 1.00 0.00 O ATOM 702 CB VAL A 48 1.966 13.521 1.476 1.00 0.00 C ATOM 703 CG1 VAL A 48 2.150 13.730 -0.029 1.00 0.00 C ATOM 704 CG2 VAL A 48 1.977 12.022 1.785 1.00 0.00 C ATOM 0 H VAL A 48 2.085 15.908 1.443 1.00 0.00 H new ATOM 0 HA VAL A 48 3.085 13.971 3.294 1.00 0.00 H new ATOM 0 HB VAL A 48 1.015 13.951 1.790 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.337 13.242 -0.566 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.143 14.797 -0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.101 13.300 -0.342 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.164 11.534 1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.929 11.593 1.472 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.846 11.870 2.856 1.00 0.00 H new ATOM 714 N THR A 49 5.228 13.056 2.503 1.00 0.00 N ATOM 715 CA THR A 49 6.564 12.579 2.039 1.00 0.00 C ATOM 716 C THR A 49 7.233 11.733 3.126 1.00 0.00 C ATOM 717 O THR A 49 6.655 11.464 4.160 1.00 0.00 O ATOM 718 CB THR A 49 7.369 13.853 1.784 1.00 0.00 C ATOM 719 OG1 THR A 49 6.799 14.926 2.521 1.00 0.00 O ATOM 720 CG2 THR A 49 7.345 14.188 0.292 1.00 0.00 C ATOM 0 H THR A 49 4.988 12.809 3.463 1.00 0.00 H new ATOM 0 HA THR A 49 6.493 11.953 1.149 1.00 0.00 H new ATOM 0 HB THR A 49 8.400 13.699 2.101 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.136 15.388 1.967 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.920 15.097 0.114 1.00 0.00 H new ATOM 0 HG22 THR A 49 7.783 13.365 -0.273 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.315 14.341 -0.030 1.00 0.00 H new ATOM 728 N CYS A 50 8.450 11.313 2.901 1.00 0.00 N ATOM 729 CA CYS A 50 9.153 10.487 3.925 1.00 0.00 C ATOM 730 C CYS A 50 8.904 11.060 5.320 1.00 0.00 C ATOM 731 O CYS A 50 8.607 10.340 6.253 1.00 0.00 O ATOM 732 CB CYS A 50 10.635 10.578 3.563 1.00 0.00 C ATOM 733 SG CYS A 50 11.307 8.911 3.353 1.00 0.00 S ATOM 0 H CYS A 50 8.986 11.506 2.055 1.00 0.00 H new ATOM 0 HA CYS A 50 8.803 9.455 3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.762 11.151 2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.180 11.106 4.346 1.00 0.00 H new ATOM 738 N LYS A 51 9.018 12.350 5.471 1.00 0.00 N ATOM 739 CA LYS A 51 8.780 12.965 6.807 1.00 0.00 C ATOM 740 C LYS A 51 7.440 12.484 7.366 1.00 0.00 C ATOM 741 O LYS A 51 7.229 12.445 8.562 1.00 0.00 O ATOM 742 CB LYS A 51 8.751 14.472 6.555 1.00 0.00 C ATOM 743 CG LYS A 51 7.796 14.778 5.398 1.00 0.00 C ATOM 744 CD LYS A 51 7.113 16.126 5.641 1.00 0.00 C ATOM 745 CE LYS A 51 7.556 17.123 4.568 1.00 0.00 C ATOM 746 NZ LYS A 51 7.919 18.358 5.318 1.00 0.00 N ATOM 0 H LYS A 51 9.265 13.004 4.729 1.00 0.00 H new ATOM 0 HA LYS A 51 9.547 12.695 7.533 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.429 14.996 7.455 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.753 14.831 6.319 1.00 0.00 H new ATOM 0 HG2 LYS A 51 8.345 14.801 4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.048 13.990 5.312 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.030 16.007 5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.370 16.503 6.631 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.405 16.741 4.001 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.756 17.316 3.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.234 19.090 4.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.090 18.702 5.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.688 18.145 5.986 1.00 0.00 H new ATOM 760 N ASP A 52 6.534 12.110 6.504 1.00 0.00 N ATOM 761 CA ASP A 52 5.207 11.625 6.975 1.00 0.00 C ATOM 762 C ASP A 52 5.167 10.094 6.936 1.00 0.00 C ATOM 763 O ASP A 52 6.126 9.432 7.279 1.00 0.00 O ATOM 764 CB ASP A 52 4.196 12.214 5.992 1.00 0.00 C ATOM 765 CG ASP A 52 4.324 13.738 5.981 1.00 0.00 C ATOM 766 OD1 ASP A 52 4.406 14.314 7.052 1.00 0.00 O ATOM 767 OD2 ASP A 52 4.339 14.304 4.900 1.00 0.00 O ATOM 0 H ASP A 52 6.657 12.120 5.491 1.00 0.00 H new ATOM 0 HA ASP A 52 4.995 11.925 8.001 1.00 0.00 H new ATOM 0 HB2 ASP A 52 4.371 11.816 4.992 1.00 0.00 H new ATOM 0 HB3 ASP A 52 3.184 11.925 6.278 1.00 0.00 H new ATOM 772 N ASN A 53 4.069 9.527 6.517 1.00 0.00 N ATOM 773 CA ASN A 53 3.978 8.050 6.452 1.00 0.00 C ATOM 774 C ASN A 53 4.398 7.565 5.067 1.00 0.00 C ATOM 775 O ASN A 53 3.716 7.770 4.084 1.00 0.00 O ATOM 776 CB ASN A 53 2.504 7.733 6.708 1.00 0.00 C ATOM 777 CG ASN A 53 2.337 6.233 6.951 1.00 0.00 C ATOM 778 OD1 ASN A 53 1.479 5.603 6.365 1.00 0.00 O ATOM 779 ND2 ASN A 53 3.126 5.630 7.797 1.00 0.00 N ATOM 0 H ASN A 53 3.232 10.028 6.217 1.00 0.00 H new ATOM 0 HA ASN A 53 4.630 7.560 7.175 1.00 0.00 H new ATOM 0 HB2 ASN A 53 2.146 8.294 7.571 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.901 8.043 5.854 1.00 0.00 H new ATOM 0 HD21 ASN A 53 3.023 4.630 7.967 1.00 0.00 H new ATOM 0 HD22 ASN A 53 3.846 6.159 8.289 1.00 0.00 H new ATOM 786 N ASN A 54 5.515 6.911 5.000 1.00 0.00 N ATOM 787 CA ASN A 54 6.011 6.381 3.693 1.00 0.00 C ATOM 788 C ASN A 54 5.702 7.359 2.552 1.00 0.00 C ATOM 789 O ASN A 54 5.547 6.968 1.414 1.00 0.00 O ATOM 790 CB ASN A 54 5.245 5.071 3.497 1.00 0.00 C ATOM 791 CG ASN A 54 6.196 3.887 3.653 1.00 0.00 C ATOM 792 OD1 ASN A 54 6.038 3.080 4.550 1.00 0.00 O ATOM 793 ND2 ASN A 54 7.187 3.742 2.818 1.00 0.00 N ATOM 0 H ASN A 54 6.118 6.715 5.799 1.00 0.00 H new ATOM 0 HA ASN A 54 7.092 6.239 3.690 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.437 4.999 4.226 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.785 5.052 2.509 1.00 0.00 H new ATOM 0 HD21 ASN A 54 7.827 2.954 2.918 1.00 0.00 H new ATOM 0 HD22 ASN A 54 7.322 4.417 2.065 1.00 0.00 H new ATOM 800 N GLY A 55 5.606 8.627 2.846 1.00 0.00 N ATOM 801 CA GLY A 55 5.301 9.621 1.774 1.00 0.00 C ATOM 802 C GLY A 55 4.178 9.080 0.885 1.00 0.00 C ATOM 803 O GLY A 55 4.100 9.383 -0.289 1.00 0.00 O ATOM 0 H GLY A 55 5.725 9.019 3.780 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.003 10.571 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.192 9.813 1.177 1.00 0.00 H new ATOM 807 N GLY A 56 3.310 8.272 1.434 1.00 0.00 N ATOM 808 CA GLY A 56 2.199 7.704 0.621 1.00 0.00 C ATOM 809 C GLY A 56 2.634 6.348 0.064 1.00 0.00 C ATOM 810 O GLY A 56 2.056 5.831 -0.869 1.00 0.00 O ATOM 0 H GLY A 56 3.324 7.981 2.412 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.304 7.590 1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.944 8.382 -0.194 1.00 0.00 H new ATOM 814 N CYS A 57 3.660 5.779 0.633 1.00 0.00 N ATOM 815 CA CYS A 57 4.157 4.465 0.149 1.00 0.00 C ATOM 816 C CYS A 57 3.778 3.363 1.146 1.00 0.00 C ATOM 817 O CYS A 57 2.734 3.410 1.764 1.00 0.00 O ATOM 818 CB CYS A 57 5.670 4.653 0.087 1.00 0.00 C ATOM 819 SG CYS A 57 6.070 5.913 -1.149 1.00 0.00 S ATOM 0 H CYS A 57 4.178 6.173 1.419 1.00 0.00 H new ATOM 0 HA CYS A 57 3.736 4.168 -0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.050 4.952 1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.154 3.711 -0.169 1.00 0.00 H new ATOM 824 N ALA A 58 4.615 2.374 1.308 1.00 0.00 N ATOM 825 CA ALA A 58 4.292 1.277 2.268 1.00 0.00 C ATOM 826 C ALA A 58 5.571 0.757 2.932 1.00 0.00 C ATOM 827 O ALA A 58 6.658 0.953 2.426 1.00 0.00 O ATOM 828 CB ALA A 58 3.643 0.185 1.415 1.00 0.00 C ATOM 0 H ALA A 58 5.505 2.277 0.820 1.00 0.00 H new ATOM 0 HA ALA A 58 3.635 1.610 3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 58 3.375 -0.660 2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 58 2.746 0.580 0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 58 4.345 -0.144 0.649 1.00 0.00 H new ATOM 834 N PRO A 59 5.392 0.111 4.052 1.00 0.00 N ATOM 835 CA PRO A 59 6.544 -0.445 4.806 1.00 0.00 C ATOM 836 C PRO A 59 7.356 -1.396 3.923 1.00 0.00 C ATOM 837 O PRO A 59 8.571 -1.417 3.970 1.00 0.00 O ATOM 838 CB PRO A 59 5.898 -1.202 5.966 1.00 0.00 C ATOM 839 CG PRO A 59 4.508 -0.662 6.076 1.00 0.00 C ATOM 840 CD PRO A 59 4.114 -0.158 4.714 1.00 0.00 C ATOM 0 HA PRO A 59 7.237 0.325 5.144 1.00 0.00 H new ATOM 0 HB2 PRO A 59 5.887 -2.275 5.776 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.453 -1.048 6.892 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.820 -1.438 6.412 1.00 0.00 H new ATOM 0 HG3 PRO A 59 4.465 0.142 6.810 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.530 -0.899 4.168 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.503 0.742 4.783 1.00 0.00 H new ATOM 848 N GLU A 60 6.698 -2.183 3.118 1.00 0.00 N ATOM 849 CA GLU A 60 7.437 -3.132 2.233 1.00 0.00 C ATOM 850 C GLU A 60 8.119 -2.371 1.093 1.00 0.00 C ATOM 851 O GLU A 60 8.773 -2.952 0.251 1.00 0.00 O ATOM 852 CB GLU A 60 6.365 -4.075 1.683 1.00 0.00 C ATOM 853 CG GLU A 60 6.832 -5.524 1.837 1.00 0.00 C ATOM 854 CD GLU A 60 5.934 -6.441 1.004 1.00 0.00 C ATOM 855 OE1 GLU A 60 4.744 -6.177 0.944 1.00 0.00 O ATOM 856 OE2 GLU A 60 6.451 -7.393 0.441 1.00 0.00 O ATOM 0 H GLU A 60 5.682 -2.212 3.033 1.00 0.00 H new ATOM 0 HA GLU A 60 8.220 -3.671 2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.426 -3.926 2.216 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.174 -3.853 0.633 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.868 -5.620 1.513 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.798 -5.819 2.886 1.00 0.00 H new ATOM 863 N ALA A 61 7.971 -1.075 1.059 1.00 0.00 N ATOM 864 CA ALA A 61 8.609 -0.279 -0.027 1.00 0.00 C ATOM 865 C ALA A 61 9.594 0.729 0.569 1.00 0.00 C ATOM 866 O ALA A 61 9.437 1.177 1.688 1.00 0.00 O ATOM 867 CB ALA A 61 7.454 0.445 -0.719 1.00 0.00 C ATOM 0 H ALA A 61 7.435 -0.533 1.737 1.00 0.00 H new ATOM 0 HA ALA A 61 9.172 -0.903 -0.721 1.00 0.00 H new ATOM 0 HB1 ALA A 61 7.843 1.055 -1.534 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.752 -0.287 -1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.942 1.084 0.000 1.00 0.00 H new ATOM 873 N GLU A 62 10.606 1.092 -0.168 1.00 0.00 N ATOM 874 CA GLU A 62 11.597 2.072 0.358 1.00 0.00 C ATOM 875 C GLU A 62 11.171 3.491 -0.018 1.00 0.00 C ATOM 876 O GLU A 62 10.583 3.719 -1.057 1.00 0.00 O ATOM 877 CB GLU A 62 12.921 1.707 -0.318 1.00 0.00 C ATOM 878 CG GLU A 62 14.074 1.939 0.662 1.00 0.00 C ATOM 879 CD GLU A 62 14.937 0.679 0.742 1.00 0.00 C ATOM 880 OE1 GLU A 62 14.376 -0.389 0.934 1.00 0.00 O ATOM 881 OE2 GLU A 62 16.144 0.802 0.610 1.00 0.00 O ATOM 0 H GLU A 62 10.790 0.753 -1.112 1.00 0.00 H new ATOM 0 HA GLU A 62 11.679 2.039 1.444 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.904 0.665 -0.636 1.00 0.00 H new ATOM 0 HB3 GLU A 62 13.063 2.312 -1.214 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.678 2.786 0.336 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.682 2.188 1.648 1.00 0.00 H new ATOM 888 N CYS A 63 11.442 4.447 0.827 1.00 0.00 N ATOM 889 CA CYS A 63 11.029 5.844 0.524 1.00 0.00 C ATOM 890 C CYS A 63 12.217 6.669 0.023 1.00 0.00 C ATOM 891 O CYS A 63 13.192 6.870 0.720 1.00 0.00 O ATOM 892 CB CYS A 63 10.520 6.399 1.853 1.00 0.00 C ATOM 893 SG CYS A 63 10.343 8.196 1.729 1.00 0.00 S ATOM 0 H CYS A 63 11.931 4.320 1.713 1.00 0.00 H new ATOM 0 HA CYS A 63 10.272 5.882 -0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 63 9.562 5.945 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 63 11.214 6.146 2.655 1.00 0.00 H new ATOM 898 N LYS A 64 12.123 7.159 -1.180 1.00 0.00 N ATOM 899 CA LYS A 64 13.220 7.992 -1.750 1.00 0.00 C ATOM 900 C LYS A 64 12.617 9.253 -2.370 1.00 0.00 C ATOM 901 O LYS A 64 11.685 9.185 -3.145 1.00 0.00 O ATOM 902 CB LYS A 64 13.871 7.118 -2.824 1.00 0.00 C ATOM 903 CG LYS A 64 14.854 6.148 -2.165 1.00 0.00 C ATOM 904 CD LYS A 64 16.249 6.775 -2.140 1.00 0.00 C ATOM 905 CE LYS A 64 17.237 5.849 -2.855 1.00 0.00 C ATOM 906 NZ LYS A 64 18.520 6.011 -2.116 1.00 0.00 N ATOM 0 H LYS A 64 11.326 7.017 -1.800 1.00 0.00 H new ATOM 0 HA LYS A 64 13.947 8.307 -1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 64 13.107 6.564 -3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 64 14.391 7.743 -3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.529 5.917 -1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 64 14.876 5.207 -2.714 1.00 0.00 H new ATOM 0 HD2 LYS A 64 16.230 7.750 -2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 64 16.567 6.939 -1.111 1.00 0.00 H new ATOM 0 HE2 LYS A 64 16.896 4.814 -2.832 1.00 0.00 H new ATOM 0 HE3 LYS A 64 17.348 6.124 -3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 19.248 5.407 -2.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 18.824 7.005 -2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 18.386 5.735 -1.122 1.00 0.00 H new ATOM 920 N MET A 65 13.122 10.405 -2.025 1.00 0.00 N ATOM 921 CA MET A 65 12.544 11.658 -2.592 1.00 0.00 C ATOM 922 C MET A 65 13.629 12.533 -3.223 1.00 0.00 C ATOM 923 O MET A 65 14.758 12.569 -2.774 1.00 0.00 O ATOM 924 CB MET A 65 11.894 12.379 -1.407 1.00 0.00 C ATOM 925 CG MET A 65 12.533 11.916 -0.096 1.00 0.00 C ATOM 926 SD MET A 65 12.106 13.078 1.225 1.00 0.00 S ATOM 927 CE MET A 65 10.404 13.406 0.701 1.00 0.00 C ATOM 0 H MET A 65 13.903 10.534 -1.381 1.00 0.00 H new ATOM 0 HA MET A 65 11.826 11.442 -3.383 1.00 0.00 H new ATOM 0 HB2 MET A 65 12.012 13.457 -1.518 1.00 0.00 H new ATOM 0 HB3 MET A 65 10.823 12.176 -1.390 1.00 0.00 H new ATOM 0 HG2 MET A 65 12.184 10.915 0.158 1.00 0.00 H new ATOM 0 HG3 MET A 65 13.616 11.857 -0.207 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.924 14.071 1.419 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.410 13.877 -0.282 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.852 12.468 0.650 1.00 0.00 H new ATOM 937 N THR A 66 13.285 13.234 -4.269 1.00 0.00 N ATOM 938 CA THR A 66 14.277 14.113 -4.951 1.00 0.00 C ATOM 939 C THR A 66 14.555 15.368 -4.117 1.00 0.00 C ATOM 940 O THR A 66 14.016 15.549 -3.043 1.00 0.00 O ATOM 941 CB THR A 66 13.622 14.490 -6.281 1.00 0.00 C ATOM 942 OG1 THR A 66 14.453 15.411 -6.972 1.00 0.00 O ATOM 943 CG2 THR A 66 12.258 15.127 -6.016 1.00 0.00 C ATOM 0 H THR A 66 12.353 13.235 -4.683 1.00 0.00 H new ATOM 0 HA THR A 66 15.236 13.613 -5.090 1.00 0.00 H new ATOM 0 HB THR A 66 13.490 13.595 -6.889 1.00 0.00 H new ATOM 0 HG1 THR A 66 14.035 15.652 -7.825 1.00 0.00 H new ATOM 0 HG21 THR A 66 11.792 15.396 -6.964 1.00 0.00 H new ATOM 0 HG22 THR A 66 11.622 14.418 -5.487 1.00 0.00 H new ATOM 0 HG23 THR A 66 12.387 16.023 -5.408 1.00 0.00 H new ATOM 951 N ASP A 67 15.400 16.231 -4.611 1.00 0.00 N ATOM 952 CA ASP A 67 15.736 17.481 -3.867 1.00 0.00 C ATOM 953 C ASP A 67 14.489 18.349 -3.672 1.00 0.00 C ATOM 954 O ASP A 67 14.488 19.286 -2.897 1.00 0.00 O ATOM 955 CB ASP A 67 16.755 18.203 -4.749 1.00 0.00 C ATOM 956 CG ASP A 67 16.075 18.675 -6.035 1.00 0.00 C ATOM 957 OD1 ASP A 67 15.334 19.642 -5.970 1.00 0.00 O ATOM 958 OD2 ASP A 67 16.305 18.061 -7.063 1.00 0.00 O ATOM 0 H ASP A 67 15.877 16.124 -5.506 1.00 0.00 H new ATOM 0 HA ASP A 67 16.127 17.269 -2.872 1.00 0.00 H new ATOM 0 HB2 ASP A 67 17.176 19.055 -4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 67 17.583 17.535 -4.987 1.00 0.00 H new ATOM 963 N SER A 68 13.426 18.045 -4.364 1.00 0.00 N ATOM 964 CA SER A 68 12.182 18.853 -4.211 1.00 0.00 C ATOM 965 C SER A 68 11.340 18.261 -3.089 1.00 0.00 C ATOM 966 O SER A 68 10.207 18.642 -2.869 1.00 0.00 O ATOM 967 CB SER A 68 11.459 18.732 -5.552 1.00 0.00 C ATOM 968 OG SER A 68 10.703 19.914 -5.784 1.00 0.00 O ATOM 0 H SER A 68 13.364 17.273 -5.028 1.00 0.00 H new ATOM 0 HA SER A 68 12.380 19.895 -3.960 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.180 18.584 -6.356 1.00 0.00 H new ATOM 0 HB3 SER A 68 10.803 17.861 -5.548 1.00 0.00 H new ATOM 0 HG SER A 68 10.239 19.842 -6.644 1.00 0.00 H new ATOM 974 N ASN A 69 11.897 17.321 -2.380 1.00 0.00 N ATOM 975 CA ASN A 69 11.155 16.680 -1.268 1.00 0.00 C ATOM 976 C ASN A 69 9.987 15.861 -1.819 1.00 0.00 C ATOM 977 O ASN A 69 8.952 15.736 -1.195 1.00 0.00 O ATOM 978 CB ASN A 69 10.651 17.832 -0.399 1.00 0.00 C ATOM 979 CG ASN A 69 10.972 17.544 1.069 1.00 0.00 C ATOM 980 OD1 ASN A 69 11.861 16.771 1.367 1.00 0.00 O ATOM 981 ND2 ASN A 69 10.283 18.138 2.004 1.00 0.00 N ATOM 0 H ASN A 69 12.843 16.968 -2.527 1.00 0.00 H new ATOM 0 HA ASN A 69 11.780 15.994 -0.697 1.00 0.00 H new ATOM 0 HB2 ASN A 69 11.120 18.766 -0.708 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.576 17.956 -0.529 1.00 0.00 H new ATOM 0 HD21 ASN A 69 10.490 17.954 2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 69 9.537 18.787 1.754 1.00 0.00 H new ATOM 988 N LYS A 70 10.150 15.298 -2.983 1.00 0.00 N ATOM 989 CA LYS A 70 9.057 14.480 -3.579 1.00 0.00 C ATOM 990 C LYS A 70 9.235 13.013 -3.182 1.00 0.00 C ATOM 991 O LYS A 70 10.102 12.330 -3.685 1.00 0.00 O ATOM 992 CB LYS A 70 9.222 14.649 -5.090 1.00 0.00 C ATOM 993 CG LYS A 70 7.858 14.930 -5.723 1.00 0.00 C ATOM 994 CD LYS A 70 7.003 13.661 -5.679 1.00 0.00 C ATOM 995 CE LYS A 70 6.255 13.590 -4.345 1.00 0.00 C ATOM 996 NZ LYS A 70 5.566 14.904 -4.220 1.00 0.00 N ATOM 0 H LYS A 70 10.995 15.369 -3.549 1.00 0.00 H new ATOM 0 HA LYS A 70 8.068 14.789 -3.240 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.909 15.468 -5.302 1.00 0.00 H new ATOM 0 HB3 LYS A 70 9.657 13.748 -5.522 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.357 15.737 -5.189 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.985 15.260 -6.754 1.00 0.00 H new ATOM 0 HD2 LYS A 70 6.293 13.660 -6.506 1.00 0.00 H new ATOM 0 HD3 LYS A 70 7.634 12.781 -5.800 1.00 0.00 H new ATOM 0 HE2 LYS A 70 5.540 12.767 -4.336 1.00 0.00 H new ATOM 0 HE3 LYS A 70 6.942 13.424 -3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 4.707 14.792 -3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 6.202 15.587 -3.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.307 15.252 -5.165 1.00 0.00 H new ATOM 1010 N ILE A 71 8.435 12.523 -2.275 1.00 0.00 N ATOM 1011 CA ILE A 71 8.582 11.108 -1.846 1.00 0.00 C ATOM 1012 C ILE A 71 8.029 10.154 -2.910 1.00 0.00 C ATOM 1013 O ILE A 71 6.927 10.312 -3.396 1.00 0.00 O ATOM 1014 CB ILE A 71 7.771 11.022 -0.556 1.00 0.00 C ATOM 1015 CG1 ILE A 71 8.382 9.952 0.346 1.00 0.00 C ATOM 1016 CG2 ILE A 71 6.317 10.665 -0.883 1.00 0.00 C ATOM 1017 CD1 ILE A 71 8.304 8.602 -0.359 1.00 0.00 C ATOM 0 H ILE A 71 7.688 13.042 -1.814 1.00 0.00 H new ATOM 0 HA ILE A 71 9.623 10.821 -1.701 1.00 0.00 H new ATOM 0 HB ILE A 71 7.790 11.984 -0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 71 9.419 10.199 0.573 1.00 0.00 H new ATOM 0 HG13 ILE A 71 7.849 9.912 1.296 1.00 0.00 H new ATOM 0 HG21 ILE A 71 5.741 10.604 0.040 1.00 0.00 H new ATOM 0 HG22 ILE A 71 5.890 11.433 -1.528 1.00 0.00 H new ATOM 0 HG23 ILE A 71 6.285 9.703 -1.395 1.00 0.00 H new ATOM 0 HD11 ILE A 71 8.739 7.833 0.279 1.00 0.00 H new ATOM 0 HD12 ILE A 71 7.262 8.358 -0.563 1.00 0.00 H new ATOM 0 HD13 ILE A 71 8.856 8.649 -1.298 1.00 0.00 H new ATOM 1029 N VAL A 72 8.792 9.156 -3.267 1.00 0.00 N ATOM 1030 CA VAL A 72 8.322 8.177 -4.288 1.00 0.00 C ATOM 1031 C VAL A 72 8.173 6.798 -3.641 1.00 0.00 C ATOM 1032 O VAL A 72 8.764 6.520 -2.617 1.00 0.00 O ATOM 1033 CB VAL A 72 9.417 8.158 -5.355 1.00 0.00 C ATOM 1034 CG1 VAL A 72 9.178 6.987 -6.311 1.00 0.00 C ATOM 1035 CG2 VAL A 72 9.385 9.470 -6.139 1.00 0.00 C ATOM 0 H VAL A 72 9.724 8.976 -2.894 1.00 0.00 H new ATOM 0 HA VAL A 72 7.354 8.443 -4.713 1.00 0.00 H new ATOM 0 HB VAL A 72 10.390 8.043 -4.876 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.958 6.973 -7.072 1.00 0.00 H new ATOM 0 HG12 VAL A 72 9.199 6.051 -5.752 1.00 0.00 H new ATOM 0 HG13 VAL A 72 8.206 7.101 -6.791 1.00 0.00 H new ATOM 0 HG21 VAL A 72 10.165 9.458 -6.900 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.412 9.584 -6.618 1.00 0.00 H new ATOM 0 HG23 VAL A 72 9.555 10.305 -5.459 1.00 0.00 H new ATOM 1045 N CYS A 73 7.388 5.930 -4.219 1.00 0.00 N ATOM 1046 CA CYS A 73 7.216 4.582 -3.610 1.00 0.00 C ATOM 1047 C CYS A 73 7.993 3.529 -4.402 1.00 0.00 C ATOM 1048 O CYS A 73 7.881 3.430 -5.607 1.00 0.00 O ATOM 1049 CB CYS A 73 5.715 4.302 -3.684 1.00 0.00 C ATOM 1050 SG CYS A 73 4.823 5.521 -2.689 1.00 0.00 S ATOM 0 H CYS A 73 6.863 6.094 -5.078 1.00 0.00 H new ATOM 0 HA CYS A 73 7.592 4.547 -2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.377 4.345 -4.719 1.00 0.00 H new ATOM 0 HB3 CYS A 73 5.504 3.296 -3.321 1.00 0.00 H new ATOM 1055 N LYS A 74 8.775 2.736 -3.722 1.00 0.00 N ATOM 1056 CA LYS A 74 9.558 1.676 -4.416 1.00 0.00 C ATOM 1057 C LYS A 74 9.614 0.423 -3.540 1.00 0.00 C ATOM 1058 O LYS A 74 10.149 0.444 -2.449 1.00 0.00 O ATOM 1059 CB LYS A 74 10.956 2.267 -4.600 1.00 0.00 C ATOM 1060 CG LYS A 74 11.957 1.141 -4.868 1.00 0.00 C ATOM 1061 CD LYS A 74 12.748 1.453 -6.141 1.00 0.00 C ATOM 1062 CE LYS A 74 12.821 0.201 -7.017 1.00 0.00 C ATOM 1063 NZ LYS A 74 14.206 -0.315 -6.838 1.00 0.00 N ATOM 0 H LYS A 74 8.905 2.777 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 74 9.116 1.386 -5.369 1.00 0.00 H new ATOM 0 HB2 LYS A 74 10.957 2.974 -5.430 1.00 0.00 H new ATOM 0 HB3 LYS A 74 11.248 2.822 -3.708 1.00 0.00 H new ATOM 0 HG2 LYS A 74 12.636 1.035 -4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 74 11.432 0.192 -4.977 1.00 0.00 H new ATOM 0 HD2 LYS A 74 12.270 2.265 -6.689 1.00 0.00 H new ATOM 0 HD3 LYS A 74 13.753 1.789 -5.884 1.00 0.00 H new ATOM 0 HE2 LYS A 74 12.082 -0.539 -6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 74 12.620 0.438 -8.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 14.333 -1.175 -7.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 14.888 0.408 -7.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 14.366 -0.539 -5.835 1.00 0.00 H new ATOM 1077 N CYS A 75 9.074 -0.668 -4.002 1.00 0.00 N ATOM 1078 CA CYS A 75 9.109 -1.911 -3.183 1.00 0.00 C ATOM 1079 C CYS A 75 9.660 -3.073 -4.008 1.00 0.00 C ATOM 1080 O CYS A 75 9.187 -3.358 -5.091 1.00 0.00 O ATOM 1081 CB CYS A 75 7.659 -2.180 -2.789 1.00 0.00 C ATOM 1082 SG CYS A 75 7.544 -3.824 -2.040 1.00 0.00 S ATOM 0 H CYS A 75 8.612 -0.754 -4.907 1.00 0.00 H new ATOM 0 HA CYS A 75 9.752 -1.804 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 75 7.313 -1.422 -2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 75 7.014 -2.120 -3.666 1.00 0.00 H new ATOM 1087 N THR A 76 10.654 -3.745 -3.504 1.00 0.00 N ATOM 1088 CA THR A 76 11.233 -4.892 -4.260 1.00 0.00 C ATOM 1089 C THR A 76 11.960 -5.844 -3.308 1.00 0.00 C ATOM 1090 O THR A 76 13.041 -6.318 -3.595 1.00 0.00 O ATOM 1091 CB THR A 76 12.219 -4.257 -5.243 1.00 0.00 C ATOM 1092 OG1 THR A 76 13.083 -5.260 -5.757 1.00 0.00 O ATOM 1093 CG2 THR A 76 13.045 -3.188 -4.523 1.00 0.00 C ATOM 0 H THR A 76 11.092 -3.552 -2.603 1.00 0.00 H new ATOM 0 HA THR A 76 10.469 -5.480 -4.769 1.00 0.00 H new ATOM 0 HB THR A 76 11.669 -3.795 -6.063 1.00 0.00 H new ATOM 0 HG1 THR A 76 13.579 -5.674 -5.020 1.00 0.00 H new ATOM 0 HG21 THR A 76 13.747 -2.737 -5.224 1.00 0.00 H new ATOM 0 HG22 THR A 76 12.381 -2.419 -4.129 1.00 0.00 H new ATOM 0 HG23 THR A 76 13.597 -3.646 -3.702 1.00 0.00 H new ATOM 1101 N LYS A 77 11.374 -6.129 -2.177 1.00 0.00 N ATOM 1102 CA LYS A 77 12.030 -7.054 -1.208 1.00 0.00 C ATOM 1103 C LYS A 77 11.950 -8.495 -1.719 1.00 0.00 C ATOM 1104 O LYS A 77 11.481 -9.382 -1.034 1.00 0.00 O ATOM 1105 CB LYS A 77 11.232 -6.901 0.088 1.00 0.00 C ATOM 1106 CG LYS A 77 12.195 -6.786 1.271 1.00 0.00 C ATOM 1107 CD LYS A 77 11.409 -6.436 2.537 1.00 0.00 C ATOM 1108 CE LYS A 77 12.174 -6.930 3.767 1.00 0.00 C ATOM 1109 NZ LYS A 77 11.245 -6.708 4.911 1.00 0.00 N ATOM 0 H LYS A 77 10.469 -5.762 -1.882 1.00 0.00 H new ATOM 0 HA LYS A 77 13.086 -6.824 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 77 10.598 -6.016 0.035 1.00 0.00 H new ATOM 0 HB3 LYS A 77 10.572 -7.758 0.225 1.00 0.00 H new ATOM 0 HG2 LYS A 77 12.730 -7.725 1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 77 12.943 -6.019 1.071 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.259 -5.358 2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.421 -6.894 2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 77 12.438 -7.983 3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 77 13.105 -6.379 3.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 11.698 -7.023 5.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 11.017 -5.696 4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 10.371 -7.250 4.759 1.00 0.00 H new ATOM 1123 N GLU A 78 12.405 -8.736 -2.918 1.00 0.00 N ATOM 1124 CA GLU A 78 12.356 -10.119 -3.472 1.00 0.00 C ATOM 1125 C GLU A 78 10.921 -10.650 -3.445 1.00 0.00 C ATOM 1126 O GLU A 78 10.433 -11.098 -2.426 1.00 0.00 O ATOM 1127 CB GLU A 78 13.253 -10.946 -2.553 1.00 0.00 C ATOM 1128 CG GLU A 78 14.682 -10.948 -3.099 1.00 0.00 C ATOM 1129 CD GLU A 78 15.671 -11.076 -1.940 1.00 0.00 C ATOM 1130 OE1 GLU A 78 15.262 -11.531 -0.884 1.00 0.00 O ATOM 1131 OE2 GLU A 78 16.822 -10.715 -2.127 1.00 0.00 O ATOM 0 H GLU A 78 12.809 -8.034 -3.539 1.00 0.00 H new ATOM 0 HA GLU A 78 12.688 -10.160 -4.509 1.00 0.00 H new ATOM 0 HB2 GLU A 78 13.238 -10.532 -1.545 1.00 0.00 H new ATOM 0 HB3 GLU A 78 12.878 -11.967 -2.484 1.00 0.00 H new ATOM 0 HG2 GLU A 78 14.815 -11.775 -3.797 1.00 0.00 H new ATOM 0 HG3 GLU A 78 14.872 -10.029 -3.653 1.00 0.00 H new ATOM 1138 N GLY A 79 10.239 -10.605 -4.557 1.00 0.00 N ATOM 1139 CA GLY A 79 8.838 -11.109 -4.593 1.00 0.00 C ATOM 1140 C GLY A 79 7.890 -10.031 -4.064 1.00 0.00 C ATOM 1141 O GLY A 79 6.806 -10.319 -3.599 1.00 0.00 O ATOM 0 H GLY A 79 10.592 -10.241 -5.442 1.00 0.00 H new ATOM 0 HA2 GLY A 79 8.564 -11.379 -5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 79 8.750 -12.012 -3.989 1.00 0.00 H new ATOM 1145 N SER A 80 8.290 -8.791 -4.132 1.00 0.00 N ATOM 1146 CA SER A 80 7.408 -7.695 -3.633 1.00 0.00 C ATOM 1147 C SER A 80 7.034 -6.755 -4.781 1.00 0.00 C ATOM 1148 O SER A 80 7.872 -6.345 -5.561 1.00 0.00 O ATOM 1149 CB SER A 80 8.245 -6.962 -2.587 1.00 0.00 C ATOM 1150 OG SER A 80 9.215 -6.157 -3.244 1.00 0.00 O ATOM 0 H SER A 80 9.187 -8.488 -4.511 1.00 0.00 H new ATOM 0 HA SER A 80 6.474 -8.071 -3.216 1.00 0.00 H new ATOM 0 HB2 SER A 80 7.604 -6.341 -1.961 1.00 0.00 H new ATOM 0 HB3 SER A 80 8.736 -7.679 -1.929 1.00 0.00 H new ATOM 0 HG SER A 80 8.848 -5.261 -3.397 1.00 0.00 H new ATOM 1156 N GLU A 81 5.781 -6.408 -4.890 1.00 0.00 N ATOM 1157 CA GLU A 81 5.351 -5.495 -5.988 1.00 0.00 C ATOM 1158 C GLU A 81 4.346 -4.464 -5.464 1.00 0.00 C ATOM 1159 O GLU A 81 3.268 -4.815 -5.028 1.00 0.00 O ATOM 1160 CB GLU A 81 4.695 -6.405 -7.026 1.00 0.00 C ATOM 1161 CG GLU A 81 5.744 -6.856 -8.044 1.00 0.00 C ATOM 1162 CD GLU A 81 6.094 -8.324 -7.799 1.00 0.00 C ATOM 1163 OE1 GLU A 81 5.365 -9.175 -8.281 1.00 0.00 O ATOM 1164 OE2 GLU A 81 7.087 -8.572 -7.135 1.00 0.00 O ATOM 0 H GLU A 81 5.036 -6.717 -4.266 1.00 0.00 H new ATOM 0 HA GLU A 81 6.187 -4.934 -6.407 1.00 0.00 H new ATOM 0 HB2 GLU A 81 4.251 -7.272 -6.537 1.00 0.00 H new ATOM 0 HB3 GLU A 81 3.887 -5.876 -7.531 1.00 0.00 H new ATOM 0 HG2 GLU A 81 5.363 -6.726 -9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 81 6.638 -6.239 -7.958 1.00 0.00 H new ATOM 1171 N PRO A 82 4.737 -3.220 -5.531 1.00 0.00 N ATOM 1172 CA PRO A 82 3.862 -2.117 -5.060 1.00 0.00 C ATOM 1173 C PRO A 82 2.595 -2.042 -5.919 1.00 0.00 C ATOM 1174 O PRO A 82 2.594 -2.434 -7.069 1.00 0.00 O ATOM 1175 CB PRO A 82 4.713 -0.859 -5.241 1.00 0.00 C ATOM 1176 CG PRO A 82 5.808 -1.246 -6.187 1.00 0.00 C ATOM 1177 CD PRO A 82 6.017 -2.730 -6.045 1.00 0.00 C ATOM 0 HA PRO A 82 3.532 -2.250 -4.030 1.00 0.00 H new ATOM 0 HB2 PRO A 82 4.119 -0.039 -5.644 1.00 0.00 H new ATOM 0 HB3 PRO A 82 5.120 -0.520 -4.288 1.00 0.00 H new ATOM 0 HG2 PRO A 82 5.538 -0.992 -7.212 1.00 0.00 H new ATOM 0 HG3 PRO A 82 6.725 -0.705 -5.956 1.00 0.00 H new ATOM 0 HD2 PRO A 82 6.266 -3.191 -7.001 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.835 -2.954 -5.360 1.00 0.00 H new ATOM 1185 N LEU A 83 1.516 -1.551 -5.371 1.00 0.00 N ATOM 1186 CA LEU A 83 0.258 -1.464 -6.166 1.00 0.00 C ATOM 1187 C LEU A 83 -0.149 -0.005 -6.378 1.00 0.00 C ATOM 1188 O LEU A 83 -0.304 0.751 -5.442 1.00 0.00 O ATOM 1189 CB LEU A 83 -0.780 -2.224 -5.341 1.00 0.00 C ATOM 1190 CG LEU A 83 -1.206 -3.487 -6.091 1.00 0.00 C ATOM 1191 CD1 LEU A 83 -2.450 -4.080 -5.428 1.00 0.00 C ATOM 1192 CD2 LEU A 83 -1.522 -3.139 -7.547 1.00 0.00 C ATOM 0 H LEU A 83 1.451 -1.208 -4.413 1.00 0.00 H new ATOM 0 HA LEU A 83 0.366 -1.889 -7.164 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.364 -2.489 -4.369 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.647 -1.590 -5.155 1.00 0.00 H new ATOM 0 HG LEU A 83 -0.395 -4.215 -6.061 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -2.753 -4.980 -5.963 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -2.225 -4.332 -4.392 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -3.260 -3.351 -5.456 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -1.825 -4.041 -8.079 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -2.331 -2.409 -7.579 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -0.635 -2.719 -8.021 1.00 0.00 H new ATOM 1204 N PHE A 84 -0.305 0.381 -7.617 1.00 0.00 N ATOM 1205 CA PHE A 84 -0.684 1.786 -7.956 1.00 0.00 C ATOM 1206 C PHE A 84 0.097 2.793 -7.111 1.00 0.00 C ATOM 1207 O PHE A 84 0.967 3.486 -7.596 1.00 0.00 O ATOM 1208 CB PHE A 84 -2.190 1.937 -7.684 1.00 0.00 C ATOM 1209 CG PHE A 84 -2.756 0.734 -6.965 1.00 0.00 C ATOM 1210 CD1 PHE A 84 -3.157 -0.391 -7.694 1.00 0.00 C ATOM 1211 CD2 PHE A 84 -2.909 0.756 -5.570 1.00 0.00 C ATOM 1212 CE1 PHE A 84 -3.712 -1.494 -7.031 1.00 0.00 C ATOM 1213 CE2 PHE A 84 -3.460 -0.349 -4.910 1.00 0.00 C ATOM 1214 CZ PHE A 84 -3.863 -1.474 -5.641 1.00 0.00 C ATOM 0 H PHE A 84 -0.183 -0.230 -8.424 1.00 0.00 H new ATOM 0 HA PHE A 84 -0.449 1.987 -9.001 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -2.363 2.832 -7.086 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -2.717 2.077 -8.628 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -3.039 -0.409 -8.767 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -2.602 1.624 -5.006 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -4.024 -2.361 -7.595 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -3.574 -0.334 -3.836 1.00 0.00 H new ATOM 0 HZ PHE A 84 -4.290 -2.325 -5.131 1.00 0.00 H new ATOM 1224 N GLU A 85 -0.226 2.887 -5.859 1.00 0.00 N ATOM 1225 CA GLU A 85 0.479 3.862 -4.975 1.00 0.00 C ATOM 1226 C GLU A 85 1.681 3.213 -4.290 1.00 0.00 C ATOM 1227 O GLU A 85 2.620 3.880 -3.904 1.00 0.00 O ATOM 1228 CB GLU A 85 -0.566 4.278 -3.937 1.00 0.00 C ATOM 1229 CG GLU A 85 -1.882 4.613 -4.642 1.00 0.00 C ATOM 1230 CD GLU A 85 -1.615 5.591 -5.786 1.00 0.00 C ATOM 1231 OE1 GLU A 85 -1.265 6.725 -5.501 1.00 0.00 O ATOM 1232 OE2 GLU A 85 -1.763 5.191 -6.928 1.00 0.00 O ATOM 0 H GLU A 85 -0.949 2.332 -5.402 1.00 0.00 H new ATOM 0 HA GLU A 85 0.867 4.711 -5.538 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -0.721 3.473 -3.219 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.212 5.142 -3.375 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -2.342 3.703 -5.028 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -2.585 5.050 -3.933 1.00 0.00 H new ATOM 1239 N GLY A 86 1.656 1.924 -4.119 1.00 0.00 N ATOM 1240 CA GLY A 86 2.792 1.246 -3.439 1.00 0.00 C ATOM 1241 C GLY A 86 2.391 0.973 -1.993 1.00 0.00 C ATOM 1242 O GLY A 86 2.872 0.052 -1.364 1.00 0.00 O ATOM 0 H GLY A 86 0.899 1.310 -4.420 1.00 0.00 H new ATOM 0 HA2 GLY A 86 3.037 0.314 -3.948 1.00 0.00 H new ATOM 0 HA3 GLY A 86 3.684 1.872 -3.474 1.00 0.00 H new ATOM 1246 N VAL A 87 1.495 1.768 -1.466 1.00 0.00 N ATOM 1247 CA VAL A 87 1.035 1.556 -0.068 1.00 0.00 C ATOM 1248 C VAL A 87 0.858 0.061 0.181 1.00 0.00 C ATOM 1249 O VAL A 87 1.081 -0.438 1.267 1.00 0.00 O ATOM 1250 CB VAL A 87 -0.307 2.276 0.005 1.00 0.00 C ATOM 1251 CG1 VAL A 87 -0.899 2.124 1.407 1.00 0.00 C ATOM 1252 CG2 VAL A 87 -0.108 3.761 -0.307 1.00 0.00 C ATOM 0 H VAL A 87 1.063 2.556 -1.948 1.00 0.00 H new ATOM 0 HA VAL A 87 1.737 1.929 0.677 1.00 0.00 H new ATOM 0 HB VAL A 87 -0.990 1.839 -0.724 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -1.858 2.640 1.455 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -1.044 1.067 1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -0.217 2.557 2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -1.068 4.276 -0.255 1.00 0.00 H new ATOM 0 HG22 VAL A 87 0.577 4.197 0.420 1.00 0.00 H new ATOM 0 HG23 VAL A 87 0.308 3.870 -1.309 1.00 0.00 H new ATOM 1262 N PHE A 88 0.468 -0.654 -0.834 1.00 0.00 N ATOM 1263 CA PHE A 88 0.281 -2.124 -0.697 1.00 0.00 C ATOM 1264 C PHE A 88 1.156 -2.830 -1.729 1.00 0.00 C ATOM 1265 O PHE A 88 0.834 -2.876 -2.898 1.00 0.00 O ATOM 1266 CB PHE A 88 -1.199 -2.370 -0.994 1.00 0.00 C ATOM 1267 CG PHE A 88 -2.022 -1.210 -0.490 1.00 0.00 C ATOM 1268 CD1 PHE A 88 -2.252 -1.055 0.882 1.00 0.00 C ATOM 1269 CD2 PHE A 88 -2.556 -0.291 -1.399 1.00 0.00 C ATOM 1270 CE1 PHE A 88 -3.019 0.020 1.344 1.00 0.00 C ATOM 1271 CE2 PHE A 88 -3.323 0.786 -0.936 1.00 0.00 C ATOM 1272 CZ PHE A 88 -3.556 0.940 0.435 1.00 0.00 C ATOM 0 H PHE A 88 0.269 -0.280 -1.762 1.00 0.00 H new ATOM 0 HA PHE A 88 0.556 -2.497 0.289 1.00 0.00 H new ATOM 0 HB2 PHE A 88 -1.348 -2.495 -2.067 1.00 0.00 H new ATOM 0 HB3 PHE A 88 -1.526 -3.294 -0.517 1.00 0.00 H new ATOM 0 HD1 PHE A 88 -1.838 -1.764 1.583 1.00 0.00 H new ATOM 0 HD2 PHE A 88 -2.377 -0.412 -2.457 1.00 0.00 H new ATOM 0 HE1 PHE A 88 -3.197 0.140 2.402 1.00 0.00 H new ATOM 0 HE2 PHE A 88 -3.734 1.497 -1.637 1.00 0.00 H new ATOM 0 HZ PHE A 88 -4.150 1.768 0.792 1.00 0.00 H new ATOM 1282 N CYS A 89 2.267 -3.366 -1.319 1.00 0.00 N ATOM 1283 CA CYS A 89 3.156 -4.045 -2.299 1.00 0.00 C ATOM 1284 C CYS A 89 3.123 -5.560 -2.095 1.00 0.00 C ATOM 1285 O CYS A 89 3.358 -6.059 -1.013 1.00 0.00 O ATOM 1286 CB CYS A 89 4.547 -3.485 -2.011 1.00 0.00 C ATOM 1287 SG CYS A 89 5.804 -4.563 -2.742 1.00 0.00 S ATOM 0 H CYS A 89 2.598 -3.365 -0.354 1.00 0.00 H new ATOM 0 HA CYS A 89 2.849 -3.869 -3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 89 4.636 -2.478 -2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 89 4.702 -3.407 -0.935 1.00 0.00 H new ATOM 1292 N SER A 90 2.826 -6.292 -3.133 1.00 0.00 N ATOM 1293 CA SER A 90 2.774 -7.778 -3.008 1.00 0.00 C ATOM 1294 C SER A 90 1.664 -8.185 -2.035 1.00 0.00 C ATOM 1295 O SER A 90 1.715 -9.301 -1.544 1.00 0.00 O ATOM 1296 CB SER A 90 4.141 -8.177 -2.458 1.00 0.00 C ATOM 1297 OG SER A 90 4.699 -9.193 -3.280 1.00 0.00 O ATOM 1298 OXT SER A 90 0.783 -7.375 -1.800 1.00 0.00 O ATOM 0 H SER A 90 2.617 -5.927 -4.062 1.00 0.00 H new ATOM 0 HA SER A 90 2.560 -8.267 -3.959 1.00 0.00 H new ATOM 0 HB2 SER A 90 4.802 -7.311 -2.431 1.00 0.00 H new ATOM 0 HB3 SER A 90 4.043 -8.535 -1.433 1.00 0.00 H new ATOM 0 HG SER A 90 5.480 -9.582 -2.834 1.00 0.00 H new