USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 HIS : no HD1:sc= -4.64! C(o=-7.7!,f=-9.3!) USER MOD Set 1.2: A 27 ASN : amide:sc= -3.06! C(o=-7.7!,f=-14!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc=0.000793 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -4.05! K(o=-4!,f=-2.8) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0487) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.457 K(o=-0.46,f=-3.7!) USER MOD Single : A 33 LYS NZ :NH3+ -160:sc= -0.0267 (180deg=-0.536) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.863 -20.203 -11.722 1.00 0.00 N ATOM 2 CA GLY A 1 12.842 -21.036 -11.114 1.00 0.00 C ATOM 3 C GLY A 1 12.050 -20.301 -10.052 1.00 0.00 C ATOM 4 O GLY A 1 12.450 -20.257 -8.888 1.00 0.00 O ATOM 0 H1 GLY A 1 14.376 -20.752 -12.441 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.416 -19.378 -12.170 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.529 -19.882 -10.991 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.162 -21.394 -11.887 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.311 -21.914 -10.670 1.00 0.00 H new ATOM 8 N SER A 2 10.924 -19.719 -10.452 1.00 0.00 N ATOM 9 CA SER A 2 10.076 -18.976 -9.527 1.00 0.00 C ATOM 10 C SER A 2 9.442 -19.911 -8.502 1.00 0.00 C ATOM 11 O SER A 2 9.418 -21.128 -8.686 1.00 0.00 O ATOM 12 CB SER A 2 8.986 -18.225 -10.292 1.00 0.00 C ATOM 13 OG SER A 2 7.966 -19.108 -10.725 1.00 0.00 O ATOM 0 H SER A 2 10.578 -19.748 -11.411 1.00 0.00 H new ATOM 0 HA SER A 2 10.701 -18.255 -8.999 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.556 -17.453 -9.654 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.424 -17.720 -11.153 1.00 0.00 H new ATOM 0 HG SER A 2 7.280 -18.603 -11.210 1.00 0.00 H new ATOM 19 N SER A 3 8.929 -19.332 -7.421 1.00 0.00 N ATOM 20 CA SER A 3 8.297 -20.113 -6.363 1.00 0.00 C ATOM 21 C SER A 3 7.391 -19.234 -5.506 1.00 0.00 C ATOM 22 O SER A 3 7.519 -18.010 -5.502 1.00 0.00 O ATOM 23 CB SER A 3 9.361 -20.777 -5.486 1.00 0.00 C ATOM 24 OG SER A 3 10.255 -19.816 -4.953 1.00 0.00 O ATOM 0 H SER A 3 8.938 -18.326 -7.255 1.00 0.00 H new ATOM 0 HA SER A 3 7.687 -20.886 -6.830 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.879 -21.320 -4.673 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.916 -21.508 -6.073 1.00 0.00 H new ATOM 0 HG SER A 3 10.924 -20.265 -4.395 1.00 0.00 H new ATOM 30 N GLY A 4 6.476 -19.868 -4.781 1.00 0.00 N ATOM 31 CA GLY A 4 5.561 -19.130 -3.930 1.00 0.00 C ATOM 32 C GLY A 4 4.210 -18.911 -4.582 1.00 0.00 C ATOM 33 O GLY A 4 3.172 -19.029 -3.931 1.00 0.00 O ATOM 0 H GLY A 4 6.351 -20.880 -4.767 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.425 -19.670 -2.993 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.001 -18.165 -3.680 1.00 0.00 H new ATOM 37 N SER A 5 4.223 -18.590 -5.872 1.00 0.00 N ATOM 38 CA SER A 5 2.990 -18.348 -6.612 1.00 0.00 C ATOM 39 C SER A 5 1.949 -17.670 -5.726 1.00 0.00 C ATOM 40 O SER A 5 0.767 -18.012 -5.766 1.00 0.00 O ATOM 41 CB SER A 5 2.433 -19.664 -7.159 1.00 0.00 C ATOM 42 OG SER A 5 3.217 -20.141 -8.238 1.00 0.00 O ATOM 0 H SER A 5 5.074 -18.492 -6.426 1.00 0.00 H new ATOM 0 HA SER A 5 3.219 -17.684 -7.446 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.409 -20.410 -6.365 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.405 -19.518 -7.490 1.00 0.00 H new ATOM 0 HG SER A 5 2.841 -20.984 -8.568 1.00 0.00 H new ATOM 48 N SER A 6 2.398 -16.707 -4.928 1.00 0.00 N ATOM 49 CA SER A 6 1.507 -15.983 -4.029 1.00 0.00 C ATOM 50 C SER A 6 0.721 -14.917 -4.786 1.00 0.00 C ATOM 51 O SER A 6 1.146 -14.448 -5.840 1.00 0.00 O ATOM 52 CB SER A 6 2.307 -15.336 -2.896 1.00 0.00 C ATOM 53 OG SER A 6 3.356 -14.533 -3.408 1.00 0.00 O ATOM 0 H SER A 6 3.373 -16.410 -4.886 1.00 0.00 H new ATOM 0 HA SER A 6 0.801 -16.696 -3.604 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.645 -14.727 -2.281 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.720 -16.110 -2.249 1.00 0.00 H new ATOM 0 HG SER A 6 3.851 -14.129 -2.665 1.00 0.00 H new ATOM 59 N GLY A 7 -0.430 -14.538 -4.238 1.00 0.00 N ATOM 60 CA GLY A 7 -1.258 -13.530 -4.873 1.00 0.00 C ATOM 61 C GLY A 7 -2.657 -13.478 -4.292 1.00 0.00 C ATOM 62 O GLY A 7 -3.640 -13.715 -4.995 1.00 0.00 O ATOM 0 H GLY A 7 -0.803 -14.911 -3.365 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.786 -12.554 -4.762 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.319 -13.735 -5.942 1.00 0.00 H new ATOM 66 N THR A 8 -2.749 -13.169 -3.002 1.00 0.00 N ATOM 67 CA THR A 8 -4.037 -13.089 -2.325 1.00 0.00 C ATOM 68 C THR A 8 -4.603 -11.675 -2.384 1.00 0.00 C ATOM 69 O THR A 8 -3.878 -10.698 -2.201 1.00 0.00 O ATOM 70 CB THR A 8 -3.925 -13.524 -0.852 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.203 -13.424 -0.213 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.913 -12.664 -0.109 1.00 0.00 C ATOM 0 H THR A 8 -1.946 -12.970 -2.405 1.00 0.00 H new ATOM 0 HA THR A 8 -4.711 -13.769 -2.847 1.00 0.00 H new ATOM 0 HB THR A 8 -3.586 -14.560 -0.827 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.124 -13.704 0.723 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.851 -12.990 0.929 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.935 -12.764 -0.580 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.227 -11.621 -0.144 1.00 0.00 H new ATOM 80 N GLY A 9 -5.904 -11.573 -2.641 1.00 0.00 N ATOM 81 CA GLY A 9 -6.545 -10.273 -2.720 1.00 0.00 C ATOM 82 C GLY A 9 -7.749 -10.165 -1.806 1.00 0.00 C ATOM 83 O GLY A 9 -8.864 -9.918 -2.265 1.00 0.00 O ATOM 0 H GLY A 9 -6.525 -12.367 -2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.823 -9.499 -2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.855 -10.086 -3.748 1.00 0.00 H new ATOM 87 N GLU A 10 -7.525 -10.352 -0.509 1.00 0.00 N ATOM 88 CA GLU A 10 -8.603 -10.277 0.471 1.00 0.00 C ATOM 89 C GLU A 10 -8.636 -8.904 1.138 1.00 0.00 C ATOM 90 O GLU A 10 -9.643 -8.200 1.081 1.00 0.00 O ATOM 91 CB GLU A 10 -8.436 -11.367 1.531 1.00 0.00 C ATOM 92 CG GLU A 10 -8.960 -12.725 1.095 1.00 0.00 C ATOM 93 CD GLU A 10 -10.442 -12.704 0.776 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.181 -11.944 1.438 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.864 -13.446 -0.135 1.00 0.00 O ATOM 0 H GLU A 10 -6.608 -10.556 -0.113 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.547 -10.431 -0.052 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.379 -11.458 1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.955 -11.061 2.439 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.408 -13.058 0.216 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.772 -13.453 1.884 1.00 0.00 H new ATOM 102 N ASN A 11 -7.527 -8.533 1.770 1.00 0.00 N ATOM 103 CA ASN A 11 -7.429 -7.246 2.449 1.00 0.00 C ATOM 104 C ASN A 11 -7.896 -6.114 1.540 1.00 0.00 C ATOM 105 O ASN A 11 -7.825 -6.200 0.313 1.00 0.00 O ATOM 106 CB ASN A 11 -5.990 -6.993 2.901 1.00 0.00 C ATOM 107 CG ASN A 11 -5.506 -8.027 3.900 1.00 0.00 C ATOM 108 OD1 ASN A 11 -6.297 -8.795 4.446 1.00 0.00 O ATOM 109 ND2 ASN A 11 -4.201 -8.050 4.142 1.00 0.00 N ATOM 0 H ASN A 11 -6.684 -9.105 1.826 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.078 -7.275 3.325 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.333 -6.997 2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.922 -6.001 3.347 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.817 -8.724 4.804 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.582 -7.394 3.666 1.00 0.00 H new ATOM 116 N PRO A 12 -8.385 -5.026 2.153 1.00 0.00 N ATOM 117 CA PRO A 12 -8.871 -3.855 1.417 1.00 0.00 C ATOM 118 C PRO A 12 -7.743 -3.086 0.739 1.00 0.00 C ATOM 119 O PRO A 12 -7.816 -2.777 -0.451 1.00 0.00 O ATOM 120 CB PRO A 12 -9.523 -2.998 2.506 1.00 0.00 C ATOM 121 CG PRO A 12 -8.833 -3.396 3.765 1.00 0.00 C ATOM 122 CD PRO A 12 -8.499 -4.854 3.611 1.00 0.00 C ATOM 0 HA PRO A 12 -9.549 -4.134 0.610 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.394 -1.935 2.303 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.595 -3.183 2.567 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.931 -2.803 3.920 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.475 -3.232 4.630 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.569 -5.109 4.120 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.277 -5.491 4.031 1.00 0.00 H new ATOM 130 N PHE A 13 -6.699 -2.780 1.502 1.00 0.00 N ATOM 131 CA PHE A 13 -5.555 -2.046 0.975 1.00 0.00 C ATOM 132 C PHE A 13 -4.276 -2.427 1.715 1.00 0.00 C ATOM 133 O PHE A 13 -4.207 -2.339 2.941 1.00 0.00 O ATOM 134 CB PHE A 13 -5.792 -0.539 1.086 1.00 0.00 C ATOM 135 CG PHE A 13 -7.102 -0.093 0.501 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.207 0.205 -0.848 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.228 0.026 1.299 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.411 0.616 -1.389 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.435 0.436 0.764 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.526 0.730 -0.582 1.00 0.00 C ATOM 0 H PHE A 13 -6.622 -3.029 2.488 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.439 -2.311 -0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.755 -0.250 2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.981 -0.014 0.582 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.339 0.115 -1.484 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.162 -0.204 2.352 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.480 0.848 -2.442 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.305 0.526 1.398 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.468 1.049 -1.003 1.00 0.00 H new ATOM 150 N ILE A 14 -3.267 -2.850 0.962 1.00 0.00 N ATOM 151 CA ILE A 14 -1.991 -3.244 1.546 1.00 0.00 C ATOM 152 C ILE A 14 -0.844 -2.423 0.966 1.00 0.00 C ATOM 153 O ILE A 14 -0.844 -2.086 -0.218 1.00 0.00 O ATOM 154 CB ILE A 14 -1.704 -4.740 1.315 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.891 -5.587 1.778 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.434 -5.154 2.044 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.946 -6.953 1.133 1.00 0.00 C ATOM 0 H ILE A 14 -3.308 -2.929 -0.054 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.063 -3.057 2.617 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.558 -4.906 0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.841 -5.707 2.860 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.816 -5.053 1.559 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.244 -6.213 1.871 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.407 -4.569 1.671 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.554 -4.976 3.113 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.812 -7.498 1.508 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.027 -6.842 0.052 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.038 -7.506 1.374 1.00 0.00 H new ATOM 169 N CYS A 15 0.133 -2.104 1.809 1.00 0.00 N ATOM 170 CA CYS A 15 1.287 -1.323 1.381 1.00 0.00 C ATOM 171 C CYS A 15 2.302 -2.204 0.658 1.00 0.00 C ATOM 172 O CYS A 15 2.647 -3.288 1.129 1.00 0.00 O ATOM 173 CB CYS A 15 1.948 -0.649 2.586 1.00 0.00 C ATOM 174 SG CYS A 15 3.297 0.494 2.150 1.00 0.00 S ATOM 0 H CYS A 15 0.148 -2.375 2.792 1.00 0.00 H new ATOM 0 HA CYS A 15 0.939 -0.556 0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.189 -0.102 3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.339 -1.419 3.250 1.00 0.00 H new ATOM 179 N SER A 16 2.777 -1.730 -0.489 1.00 0.00 N ATOM 180 CA SER A 16 3.750 -2.476 -1.280 1.00 0.00 C ATOM 181 C SER A 16 5.137 -2.398 -0.649 1.00 0.00 C ATOM 182 O SER A 16 6.018 -3.198 -0.962 1.00 0.00 O ATOM 183 CB SER A 16 3.797 -1.935 -2.711 1.00 0.00 C ATOM 184 OG SER A 16 2.736 -2.460 -3.490 1.00 0.00 O ATOM 0 H SER A 16 2.504 -0.833 -0.892 1.00 0.00 H new ATOM 0 HA SER A 16 3.439 -3.520 -1.304 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.736 -0.847 -2.694 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.751 -2.193 -3.170 1.00 0.00 H new ATOM 0 HG SER A 16 2.787 -2.098 -4.399 1.00 0.00 H new ATOM 190 N GLU A 17 5.322 -1.428 0.241 1.00 0.00 N ATOM 191 CA GLU A 17 6.601 -1.245 0.916 1.00 0.00 C ATOM 192 C GLU A 17 6.778 -2.269 2.034 1.00 0.00 C ATOM 193 O GLU A 17 7.631 -3.153 1.953 1.00 0.00 O ATOM 194 CB GLU A 17 6.705 0.171 1.485 1.00 0.00 C ATOM 195 CG GLU A 17 6.687 1.257 0.422 1.00 0.00 C ATOM 196 CD GLU A 17 8.042 1.459 -0.228 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.844 0.501 -0.237 1.00 0.00 O ATOM 198 OE2 GLU A 17 8.301 2.573 -0.728 1.00 0.00 O ATOM 0 H GLU A 17 4.603 -0.757 0.511 1.00 0.00 H new ATOM 0 HA GLU A 17 7.394 -1.393 0.183 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.879 0.337 2.176 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.626 0.255 2.062 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.956 0.999 -0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.360 2.195 0.871 1.00 0.00 H new ATOM 205 N CYS A 18 5.966 -2.142 3.078 1.00 0.00 N ATOM 206 CA CYS A 18 6.031 -3.053 4.214 1.00 0.00 C ATOM 207 C CYS A 18 4.945 -4.121 4.118 1.00 0.00 C ATOM 208 O CYS A 18 5.226 -5.316 4.194 1.00 0.00 O ATOM 209 CB CYS A 18 5.886 -2.279 5.525 1.00 0.00 C ATOM 210 SG CYS A 18 4.478 -1.122 5.554 1.00 0.00 S ATOM 0 H CYS A 18 5.254 -1.416 3.161 1.00 0.00 H new ATOM 0 HA CYS A 18 7.003 -3.546 4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.775 -2.990 6.344 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.804 -1.722 5.709 1.00 0.00 H new ATOM 215 N GLY A 19 3.702 -3.679 3.950 1.00 0.00 N ATOM 216 CA GLY A 19 2.592 -4.609 3.846 1.00 0.00 C ATOM 217 C GLY A 19 1.591 -4.444 4.972 1.00 0.00 C ATOM 218 O GLY A 19 1.132 -5.427 5.554 1.00 0.00 O ATOM 0 H GLY A 19 3.444 -2.694 3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.087 -4.463 2.891 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.975 -5.629 3.851 1.00 0.00 H new ATOM 222 N LYS A 20 1.252 -3.198 5.283 1.00 0.00 N ATOM 223 CA LYS A 20 0.298 -2.906 6.347 1.00 0.00 C ATOM 224 C LYS A 20 -1.101 -2.691 5.780 1.00 0.00 C ATOM 225 O LYS A 20 -1.288 -1.923 4.836 1.00 0.00 O ATOM 226 CB LYS A 20 0.739 -1.667 7.129 1.00 0.00 C ATOM 227 CG LYS A 20 0.108 -1.560 8.506 1.00 0.00 C ATOM 228 CD LYS A 20 0.985 -0.769 9.462 1.00 0.00 C ATOM 229 CE LYS A 20 0.358 -0.674 10.845 1.00 0.00 C ATOM 230 NZ LYS A 20 0.369 -1.985 11.550 1.00 0.00 N ATOM 0 H LYS A 20 1.624 -2.373 4.813 1.00 0.00 H new ATOM 0 HA LYS A 20 0.270 -3.763 7.021 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.824 -1.682 7.236 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.488 -0.776 6.553 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.867 -1.080 8.424 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.061 -2.559 8.908 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.963 -1.243 9.537 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.146 0.233 9.065 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.899 0.062 11.439 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.669 -0.319 10.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.043 -1.855 12.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.264 -2.648 11.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.336 -2.369 11.555 1.00 0.00 H new ATOM 244 N VAL A 21 -2.082 -3.372 6.363 1.00 0.00 N ATOM 245 CA VAL A 21 -3.465 -3.254 5.918 1.00 0.00 C ATOM 246 C VAL A 21 -4.144 -2.044 6.550 1.00 0.00 C ATOM 247 O VAL A 21 -4.083 -1.848 7.764 1.00 0.00 O ATOM 248 CB VAL A 21 -4.275 -4.519 6.257 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.724 -4.358 5.824 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.648 -5.743 5.607 1.00 0.00 C ATOM 0 H VAL A 21 -1.944 -4.012 7.145 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.439 -3.129 4.836 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.258 -4.661 7.338 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.280 -5.262 6.072 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.166 -3.507 6.341 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.766 -4.190 4.748 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.233 -6.628 5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.632 -5.612 4.525 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.629 -5.867 5.972 1.00 0.00 H new ATOM 260 N PHE A 22 -4.793 -1.235 5.719 1.00 0.00 N ATOM 261 CA PHE A 22 -5.484 -0.043 6.196 1.00 0.00 C ATOM 262 C PHE A 22 -6.967 -0.095 5.841 1.00 0.00 C ATOM 263 O PHE A 22 -7.356 -0.686 4.833 1.00 0.00 O ATOM 264 CB PHE A 22 -4.849 1.214 5.598 1.00 0.00 C ATOM 265 CG PHE A 22 -3.417 1.415 6.006 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.389 0.838 5.279 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.100 2.181 7.116 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.071 1.020 5.652 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.784 2.367 7.494 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.768 1.787 6.761 1.00 0.00 C ATOM 0 H PHE A 22 -4.855 -1.383 4.712 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.389 -0.009 7.281 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.904 1.157 4.511 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.430 2.085 5.901 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.620 0.239 4.411 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.891 2.638 7.693 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.279 0.563 5.078 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.550 2.966 8.362 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.261 1.932 7.054 1.00 0.00 H new ATOM 280 N THR A 23 -7.792 0.527 6.678 1.00 0.00 N ATOM 281 CA THR A 23 -9.232 0.550 6.455 1.00 0.00 C ATOM 282 C THR A 23 -9.561 0.978 5.029 1.00 0.00 C ATOM 283 O THR A 23 -10.137 0.210 4.257 1.00 0.00 O ATOM 284 CB THR A 23 -9.938 1.501 7.440 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.710 1.069 8.786 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.433 1.554 7.165 1.00 0.00 C ATOM 0 H THR A 23 -7.487 1.021 7.516 1.00 0.00 H new ATOM 0 HA THR A 23 -9.593 -0.465 6.619 1.00 0.00 H new ATOM 0 HB THR A 23 -9.525 2.501 7.305 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.160 1.680 9.406 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.909 2.232 7.873 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.604 1.911 6.150 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.859 0.557 7.275 1.00 0.00 H new ATOM 294 N HIS A 24 -9.191 2.207 4.685 1.00 0.00 N ATOM 295 CA HIS A 24 -9.446 2.737 3.350 1.00 0.00 C ATOM 296 C HIS A 24 -8.163 3.276 2.725 1.00 0.00 C ATOM 297 O HIS A 24 -7.187 3.552 3.424 1.00 0.00 O ATOM 298 CB HIS A 24 -10.501 3.842 3.410 1.00 0.00 C ATOM 299 CG HIS A 24 -10.508 4.595 4.704 1.00 0.00 C ATOM 300 ND1 HIS A 24 -11.652 5.124 5.262 1.00 0.00 N ATOM 301 CD2 HIS A 24 -9.500 4.904 5.554 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.349 5.728 6.396 1.00 0.00 C ATOM 303 NE2 HIS A 24 -10.049 5.609 6.597 1.00 0.00 N ATOM 0 H HIS A 24 -8.714 2.855 5.312 1.00 0.00 H new ATOM 0 HA HIS A 24 -9.818 1.923 2.728 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.328 4.542 2.593 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.485 3.402 3.250 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.459 4.644 5.434 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.046 6.233 7.048 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.536 5.980 7.397 1.00 0.00 H new ATOM 311 N LYS A 25 -8.170 3.422 1.405 1.00 0.00 N ATOM 312 CA LYS A 25 -7.007 3.928 0.685 1.00 0.00 C ATOM 313 C LYS A 25 -6.501 5.224 1.310 1.00 0.00 C ATOM 314 O LYS A 25 -5.304 5.510 1.290 1.00 0.00 O ATOM 315 CB LYS A 25 -7.356 4.162 -0.787 1.00 0.00 C ATOM 316 CG LYS A 25 -8.306 5.326 -1.010 1.00 0.00 C ATOM 317 CD LYS A 25 -9.151 5.125 -2.257 1.00 0.00 C ATOM 318 CE LYS A 25 -10.466 5.883 -2.167 1.00 0.00 C ATOM 319 NZ LYS A 25 -10.955 6.306 -3.508 1.00 0.00 N ATOM 0 H LYS A 25 -8.968 3.197 0.811 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.216 3.181 0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.437 4.342 -1.345 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.804 3.255 -1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.957 5.437 -0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.735 6.250 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.595 5.461 -3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.351 4.062 -2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.216 5.253 -1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.337 6.761 -1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.853 6.819 -3.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.251 6.928 -3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.103 5.467 -4.104 1.00 0.00 H new ATOM 333 N THR A 26 -7.421 6.006 1.867 1.00 0.00 N ATOM 334 CA THR A 26 -7.069 7.271 2.498 1.00 0.00 C ATOM 335 C THR A 26 -6.054 7.063 3.617 1.00 0.00 C ATOM 336 O THR A 26 -5.113 7.841 3.766 1.00 0.00 O ATOM 337 CB THR A 26 -8.311 7.979 3.072 1.00 0.00 C ATOM 338 OG1 THR A 26 -9.111 8.504 2.007 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.907 9.104 4.012 1.00 0.00 C ATOM 0 H THR A 26 -8.416 5.784 1.894 1.00 0.00 H new ATOM 0 HA THR A 26 -6.629 7.899 1.723 1.00 0.00 H new ATOM 0 HB THR A 26 -8.891 7.248 3.635 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.899 8.951 2.380 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.801 9.589 4.405 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.323 8.697 4.837 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.307 9.834 3.469 1.00 0.00 H new ATOM 347 N ASN A 27 -6.253 6.008 4.401 1.00 0.00 N ATOM 348 CA ASN A 27 -5.354 5.698 5.507 1.00 0.00 C ATOM 349 C ASN A 27 -4.010 5.196 4.991 1.00 0.00 C ATOM 350 O ASN A 27 -2.955 5.566 5.510 1.00 0.00 O ATOM 351 CB ASN A 27 -5.985 4.649 6.425 1.00 0.00 C ATOM 352 CG ASN A 27 -6.832 5.272 7.519 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.968 4.858 7.751 1.00 0.00 O ATOM 354 ND2 ASN A 27 -6.280 6.272 8.196 1.00 0.00 N ATOM 0 H ASN A 27 -7.028 5.354 4.291 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.186 6.614 6.074 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.602 3.975 5.831 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.198 4.046 6.878 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.801 6.731 8.943 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.335 6.582 7.969 1.00 0.00 H new ATOM 361 N LEU A 28 -4.053 4.351 3.966 1.00 0.00 N ATOM 362 CA LEU A 28 -2.838 3.798 3.379 1.00 0.00 C ATOM 363 C LEU A 28 -1.967 4.902 2.788 1.00 0.00 C ATOM 364 O LEU A 28 -0.759 4.944 3.021 1.00 0.00 O ATOM 365 CB LEU A 28 -3.192 2.777 2.295 1.00 0.00 C ATOM 366 CG LEU A 28 -2.111 2.510 1.247 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.043 1.581 1.806 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.725 1.920 -0.014 1.00 0.00 C ATOM 0 H LEU A 28 -4.916 4.034 3.525 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.275 3.301 4.169 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.441 1.833 2.780 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.091 3.118 1.782 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.640 3.459 0.989 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.282 1.402 1.046 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.582 2.041 2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.499 0.633 2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.941 1.736 -0.749 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.222 0.981 0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.452 2.620 -0.426 1.00 0.00 H new ATOM 380 N ILE A 29 -2.589 5.795 2.026 1.00 0.00 N ATOM 381 CA ILE A 29 -1.870 6.902 1.406 1.00 0.00 C ATOM 382 C ILE A 29 -1.135 7.734 2.451 1.00 0.00 C ATOM 383 O ILE A 29 0.002 8.155 2.235 1.00 0.00 O ATOM 384 CB ILE A 29 -2.822 7.817 0.614 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.491 7.036 -0.519 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.066 9.017 0.063 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.872 7.545 -0.871 1.00 0.00 C ATOM 0 H ILE A 29 -3.588 5.774 1.823 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.146 6.463 0.720 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.599 8.179 1.288 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.858 7.084 -1.405 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.561 5.986 -0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.752 9.655 -0.494 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.632 9.584 0.887 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.271 8.674 -0.599 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.285 6.945 -1.681 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.520 7.472 0.002 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.806 8.586 -1.188 1.00 0.00 H new ATOM 399 N ILE A 30 -1.790 7.966 3.583 1.00 0.00 N ATOM 400 CA ILE A 30 -1.197 8.745 4.663 1.00 0.00 C ATOM 401 C ILE A 30 0.038 8.051 5.228 1.00 0.00 C ATOM 402 O ILE A 30 1.003 8.704 5.627 1.00 0.00 O ATOM 403 CB ILE A 30 -2.204 8.985 5.803 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.392 9.807 5.299 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.525 9.686 6.970 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.586 9.774 6.227 1.00 0.00 C ATOM 0 H ILE A 30 -2.732 7.626 3.776 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.908 9.706 4.237 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.575 8.020 6.150 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.076 10.841 5.163 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.692 9.434 4.320 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.249 9.849 7.768 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.709 9.066 7.342 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.129 10.646 6.638 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.390 10.378 5.807 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.928 8.746 6.344 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.302 10.175 7.200 1.00 0.00 H new ATOM 418 N HIS A 31 0.001 6.722 5.257 1.00 0.00 N ATOM 419 CA HIS A 31 1.119 5.938 5.771 1.00 0.00 C ATOM 420 C HIS A 31 2.253 5.877 4.753 1.00 0.00 C ATOM 421 O HIS A 31 3.378 6.288 5.038 1.00 0.00 O ATOM 422 CB HIS A 31 0.657 4.524 6.124 1.00 0.00 C ATOM 423 CG HIS A 31 1.732 3.490 5.979 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.585 3.143 7.005 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.087 2.725 4.921 1.00 0.00 C ATOM 426 CE1 HIS A 31 3.421 2.211 6.584 1.00 0.00 C ATOM 427 NE2 HIS A 31 3.139 1.938 5.323 1.00 0.00 N ATOM 0 H HIS A 31 -0.790 6.166 4.931 1.00 0.00 H new ATOM 0 HA HIS A 31 1.490 6.426 6.672 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.292 4.515 7.151 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.184 4.255 5.485 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.572 3.544 7.943 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.629 2.732 3.943 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.202 1.751 7.171 1.00 0.00 H new ATOM 435 N GLN A 32 1.950 5.361 3.566 1.00 0.00 N ATOM 436 CA GLN A 32 2.945 5.245 2.507 1.00 0.00 C ATOM 437 C GLN A 32 3.922 6.416 2.547 1.00 0.00 C ATOM 438 O GLN A 32 5.091 6.276 2.188 1.00 0.00 O ATOM 439 CB GLN A 32 2.261 5.182 1.140 1.00 0.00 C ATOM 440 CG GLN A 32 1.421 3.932 0.937 1.00 0.00 C ATOM 441 CD GLN A 32 0.752 3.893 -0.423 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.292 4.511 -0.632 1.00 0.00 O ATOM 443 NE2 GLN A 32 1.352 3.165 -1.357 1.00 0.00 N ATOM 0 H GLN A 32 1.024 5.017 3.314 1.00 0.00 H new ATOM 0 HA GLN A 32 3.504 4.323 2.668 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.626 6.060 1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.021 5.229 0.360 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.053 3.051 1.052 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.659 3.881 1.714 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.216 2.669 -1.140 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.949 3.102 -2.292 1.00 0.00 H new ATOM 452 N LYS A 33 3.434 7.572 2.986 1.00 0.00 N ATOM 453 CA LYS A 33 4.263 8.768 3.074 1.00 0.00 C ATOM 454 C LYS A 33 5.596 8.458 3.747 1.00 0.00 C ATOM 455 O LYS A 33 6.657 8.835 3.247 1.00 0.00 O ATOM 456 CB LYS A 33 3.531 9.865 3.851 1.00 0.00 C ATOM 457 CG LYS A 33 2.187 10.241 3.251 1.00 0.00 C ATOM 458 CD LYS A 33 1.826 11.685 3.553 1.00 0.00 C ATOM 459 CE LYS A 33 2.332 12.624 2.469 1.00 0.00 C ATOM 460 NZ LYS A 33 3.700 13.131 2.768 1.00 0.00 N ATOM 0 H LYS A 33 2.468 7.705 3.286 1.00 0.00 H new ATOM 0 HA LYS A 33 4.460 9.118 2.061 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.381 9.533 4.878 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.162 10.753 3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.214 10.090 2.172 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.414 9.582 3.646 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.744 11.780 3.642 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.251 11.974 4.514 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.339 12.103 1.512 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.647 13.466 2.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.877 13.997 2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.778 13.342 3.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.402 12.409 2.510 1.00 0.00 H new ATOM 474 N ILE A 34 5.535 7.768 4.881 1.00 0.00 N ATOM 475 CA ILE A 34 6.738 7.405 5.620 1.00 0.00 C ATOM 476 C ILE A 34 7.734 6.676 4.724 1.00 0.00 C ATOM 477 O ILE A 34 8.941 6.708 4.965 1.00 0.00 O ATOM 478 CB ILE A 34 6.407 6.515 6.832 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.908 5.146 6.366 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.370 7.190 7.717 1.00 0.00 C ATOM 481 CD1 ILE A 34 6.159 4.039 7.366 1.00 0.00 C ATOM 0 H ILE A 34 4.665 7.449 5.308 1.00 0.00 H new ATOM 0 HA ILE A 34 7.184 8.335 5.974 1.00 0.00 H new ATOM 0 HB ILE A 34 7.316 6.370 7.416 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.838 5.207 6.165 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.395 4.892 5.425 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.146 6.549 8.570 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.760 8.143 8.073 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.459 7.362 7.144 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.780 3.097 6.969 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.230 3.950 7.549 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.649 4.271 8.301 1.00 0.00 H new ATOM 493 N HIS A 35 7.220 6.020 3.689 1.00 0.00 N ATOM 494 CA HIS A 35 8.065 5.283 2.755 1.00 0.00 C ATOM 495 C HIS A 35 8.623 6.211 1.680 1.00 0.00 C ATOM 496 O HIS A 35 9.169 5.757 0.674 1.00 0.00 O ATOM 497 CB HIS A 35 7.274 4.148 2.105 1.00 0.00 C ATOM 498 CG HIS A 35 6.962 3.022 3.042 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.903 2.103 3.454 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.804 2.672 3.650 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.338 1.234 4.273 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.064 1.557 4.409 1.00 0.00 N ATOM 0 H HIS A 35 6.223 5.983 3.475 1.00 0.00 H new ATOM 0 HA HIS A 35 8.899 4.860 3.314 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.341 4.548 1.707 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.841 3.759 1.259 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.883 2.095 3.171 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.853 3.176 3.556 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.833 0.401 4.750 1.00 0.00 H new ATOM 510 N THR A 36 8.482 7.515 1.898 1.00 0.00 N ATOM 511 CA THR A 36 8.969 8.507 0.948 1.00 0.00 C ATOM 512 C THR A 36 9.134 9.869 1.611 1.00 0.00 C ATOM 513 O THR A 36 8.226 10.358 2.283 1.00 0.00 O ATOM 514 CB THR A 36 8.019 8.646 -0.256 1.00 0.00 C ATOM 515 OG1 THR A 36 8.619 9.470 -1.262 1.00 0.00 O ATOM 516 CG2 THR A 36 6.688 9.247 0.171 1.00 0.00 C ATOM 0 H THR A 36 8.034 7.909 2.725 1.00 0.00 H new ATOM 0 HA THR A 36 9.940 8.158 0.597 1.00 0.00 H new ATOM 0 HB THR A 36 7.837 7.651 -0.663 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.009 9.552 -2.025 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.034 9.335 -0.696 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.220 8.602 0.915 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.856 10.234 0.601 1.00 0.00 H new ATOM 524 N GLY A 37 10.299 10.480 1.418 1.00 0.00 N ATOM 525 CA GLY A 37 10.561 11.781 2.004 1.00 0.00 C ATOM 526 C GLY A 37 9.365 12.708 1.916 1.00 0.00 C ATOM 527 O GLY A 37 8.520 12.727 2.810 1.00 0.00 O ATOM 0 H GLY A 37 11.066 10.097 0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.843 11.655 3.049 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.410 12.240 1.498 1.00 0.00 H new ATOM 531 N GLU A 38 9.293 13.479 0.835 1.00 0.00 N ATOM 532 CA GLU A 38 8.192 14.414 0.636 1.00 0.00 C ATOM 533 C GLU A 38 8.019 15.318 1.853 1.00 0.00 C ATOM 534 O GLU A 38 6.899 15.582 2.289 1.00 0.00 O ATOM 535 CB GLU A 38 6.892 13.655 0.362 1.00 0.00 C ATOM 536 CG GLU A 38 5.816 14.506 -0.292 1.00 0.00 C ATOM 537 CD GLU A 38 6.234 15.030 -1.652 1.00 0.00 C ATOM 538 OE1 GLU A 38 7.115 14.408 -2.282 1.00 0.00 O ATOM 539 OE2 GLU A 38 5.680 16.062 -2.086 1.00 0.00 O ATOM 0 H GLU A 38 9.984 13.474 0.084 1.00 0.00 H new ATOM 0 HA GLU A 38 8.430 15.037 -0.227 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.108 12.801 -0.280 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.508 13.258 1.302 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.906 13.916 -0.398 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.577 15.347 0.359 1.00 0.00 H new ATOM 546 N ARG A 39 9.137 15.789 2.396 1.00 0.00 N ATOM 547 CA ARG A 39 9.110 16.662 3.564 1.00 0.00 C ATOM 548 C ARG A 39 10.497 17.231 3.849 1.00 0.00 C ATOM 549 O ARG A 39 11.521 16.615 3.552 1.00 0.00 O ATOM 550 CB ARG A 39 8.599 15.898 4.787 1.00 0.00 C ATOM 551 CG ARG A 39 9.480 14.724 5.184 1.00 0.00 C ATOM 552 CD ARG A 39 10.547 15.142 6.184 1.00 0.00 C ATOM 553 NE ARG A 39 11.304 13.999 6.686 1.00 0.00 N ATOM 554 CZ ARG A 39 11.969 14.005 7.836 1.00 0.00 C ATOM 555 NH1 ARG A 39 11.970 15.090 8.599 1.00 0.00 N ATOM 556 NH2 ARG A 39 12.635 12.925 8.225 1.00 0.00 N ATOM 0 H ARG A 39 10.072 15.581 2.046 1.00 0.00 H new ATOM 0 HA ARG A 39 8.433 17.490 3.353 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.524 16.586 5.629 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.592 15.533 4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.864 13.935 5.616 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.955 14.307 4.296 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.229 15.849 5.712 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.077 15.661 7.020 1.00 0.00 H new ATOM 0 HE ARG A 39 11.323 13.149 6.123 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.459 15.922 8.303 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.481 15.092 9.482 1.00 0.00 H new ATOM 0 HH21 ARG A 39 12.637 12.089 7.641 1.00 0.00 H new ATOM 0 HH22 ARG A 39 13.145 12.931 9.108 1.00 0.00 H new ATOM 570 N PRO A 40 10.533 18.435 4.440 1.00 0.00 N ATOM 571 CA PRO A 40 11.787 19.113 4.778 1.00 0.00 C ATOM 572 C PRO A 40 12.530 18.424 5.917 1.00 0.00 C ATOM 573 O PRO A 40 12.355 18.771 7.085 1.00 0.00 O ATOM 574 CB PRO A 40 11.331 20.510 5.206 1.00 0.00 C ATOM 575 CG PRO A 40 9.928 20.324 5.673 1.00 0.00 C ATOM 576 CD PRO A 40 9.351 19.226 4.823 1.00 0.00 C ATOM 0 HA PRO A 40 12.487 19.115 3.942 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.963 20.907 6.000 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.382 21.215 4.376 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.901 20.055 6.729 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.355 21.245 5.563 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.628 18.627 5.377 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.833 19.623 3.950 1.00 0.00 H new ATOM 584 N SER A 41 13.360 17.445 5.570 1.00 0.00 N ATOM 585 CA SER A 41 14.128 16.705 6.564 1.00 0.00 C ATOM 586 C SER A 41 14.779 17.654 7.566 1.00 0.00 C ATOM 587 O SER A 41 14.829 17.373 8.762 1.00 0.00 O ATOM 588 CB SER A 41 15.199 15.852 5.882 1.00 0.00 C ATOM 589 OG SER A 41 14.613 14.878 5.035 1.00 0.00 O ATOM 0 H SER A 41 13.518 17.146 4.608 1.00 0.00 H new ATOM 0 HA SER A 41 13.442 16.051 7.103 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.862 16.492 5.301 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.812 15.360 6.637 1.00 0.00 H new ATOM 0 HG SER A 41 15.319 14.347 4.610 1.00 0.00 H new ATOM 595 N GLY A 42 15.277 18.781 7.066 1.00 0.00 N ATOM 596 CA GLY A 42 15.918 19.755 7.929 1.00 0.00 C ATOM 597 C GLY A 42 15.263 19.842 9.293 1.00 0.00 C ATOM 598 O GLY A 42 14.040 19.789 9.422 1.00 0.00 O ATOM 0 H GLY A 42 15.248 19.036 6.079 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.969 19.492 8.050 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.887 20.734 7.452 1.00 0.00 H new ATOM 602 N PRO A 43 16.088 19.976 10.342 1.00 0.00 N ATOM 603 CA PRO A 43 15.603 20.072 11.723 1.00 0.00 C ATOM 604 C PRO A 43 14.884 21.388 11.995 1.00 0.00 C ATOM 605 O PRO A 43 14.133 21.508 12.963 1.00 0.00 O ATOM 606 CB PRO A 43 16.885 19.980 12.555 1.00 0.00 C ATOM 607 CG PRO A 43 17.962 20.466 11.648 1.00 0.00 C ATOM 608 CD PRO A 43 17.556 20.046 10.262 1.00 0.00 C ATOM 0 HA PRO A 43 14.872 19.297 11.954 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.818 20.593 13.454 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.073 18.957 12.880 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.068 21.549 11.713 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.926 20.035 11.920 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.883 20.766 9.512 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.990 19.084 9.991 1.00 0.00 H new ATOM 616 N SER A 44 15.118 22.374 11.134 1.00 0.00 N ATOM 617 CA SER A 44 14.494 23.684 11.284 1.00 0.00 C ATOM 618 C SER A 44 12.993 23.604 11.024 1.00 0.00 C ATOM 619 O SER A 44 12.516 23.989 9.957 1.00 0.00 O ATOM 620 CB SER A 44 15.136 24.690 10.328 1.00 0.00 C ATOM 621 OG SER A 44 15.094 26.002 10.863 1.00 0.00 O ATOM 0 H SER A 44 15.735 22.291 10.326 1.00 0.00 H new ATOM 0 HA SER A 44 14.650 24.018 12.310 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.171 24.405 10.137 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.617 24.668 9.370 1.00 0.00 H new ATOM 0 HG SER A 44 15.512 26.626 10.233 1.00 0.00 H new ATOM 627 N SER A 45 12.255 23.100 12.008 1.00 0.00 N ATOM 628 CA SER A 45 10.808 22.965 11.885 1.00 0.00 C ATOM 629 C SER A 45 10.154 24.322 11.648 1.00 0.00 C ATOM 630 O SER A 45 9.957 25.101 12.580 1.00 0.00 O ATOM 631 CB SER A 45 10.226 22.318 13.144 1.00 0.00 C ATOM 632 OG SER A 45 9.048 21.590 12.845 1.00 0.00 O ATOM 0 H SER A 45 12.635 22.779 12.898 1.00 0.00 H new ATOM 0 HA SER A 45 10.599 22.326 11.027 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.965 21.652 13.590 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.004 23.088 13.883 1.00 0.00 H new ATOM 0 HG SER A 45 8.697 21.185 13.665 1.00 0.00 H new ATOM 638 N GLY A 46 9.819 24.600 10.391 1.00 0.00 N ATOM 639 CA GLY A 46 9.190 25.863 10.053 1.00 0.00 C ATOM 640 C GLY A 46 7.955 25.684 9.193 1.00 0.00 C ATOM 641 O GLY A 46 7.490 26.658 8.602 1.00 0.00 O ATOM 0 H GLY A 46 9.972 23.973 9.601 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.918 26.387 10.970 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.907 26.493 9.527 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 4.403 0.645 4.269 1.00 0.00 ZN