USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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 Single : A 1 GLY N :NH3+ -107:sc= 1.1 (180deg=0.00603) USER MOD Single : A 4 HIS : no HD1:sc= -0.115 X(o=-0.11,f=-0.021) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 157:sc= 0.809 (180deg=0.0165) USER MOD Single : A 19 MET CE :methyl 178:sc= 0 (180deg=-0.0233) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.579 K(o=-0.58,f=-1.7) USER MOD Single : A 31 HIS : no HD1:sc= -0.449 X(o=-0.45,f=-0.45) USER MOD Single : A 33 THR OG1 : rot -32:sc= 0.153 USER MOD Single : A 34 ASN : amide:sc= -0.0242 X(o=-0.024,f=-0.05) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.757 8.498 1.740 1.00 0.00 N ATOM 2 CA GLY A 1 -15.344 9.071 3.027 1.00 0.00 C ATOM 3 C GLY A 1 -15.825 8.160 4.133 1.00 0.00 C ATOM 4 O GLY A 1 -15.317 7.048 4.244 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.927 8.103 1.254 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.454 7.744 1.904 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.183 9.241 1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.260 9.174 3.065 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.763 10.070 3.149 1.00 0.00 H new ATOM 8 N LEU A 2 -16.775 8.618 4.961 1.00 0.00 N ATOM 9 CA LEU A 2 -17.335 7.806 6.051 1.00 0.00 C ATOM 10 C LEU A 2 -18.184 6.664 5.483 1.00 0.00 C ATOM 11 O LEU A 2 -18.463 5.691 6.180 1.00 0.00 O ATOM 12 CB LEU A 2 -18.226 8.663 6.975 1.00 0.00 C ATOM 13 CG LEU A 2 -17.525 9.352 8.157 1.00 0.00 C ATOM 14 CD1 LEU A 2 -16.924 8.338 9.137 1.00 0.00 C ATOM 15 CD2 LEU A 2 -16.436 10.325 7.707 1.00 0.00 C ATOM 0 H LEU A 2 -17.174 9.554 4.895 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.499 7.403 6.623 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -18.707 9.431 6.369 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -19.018 8.027 7.371 1.00 0.00 H new ATOM 0 HG LEU A 2 -18.304 9.920 8.666 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.439 8.868 9.957 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.716 7.703 9.534 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.190 7.722 8.618 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.974 10.783 8.581 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.679 9.786 7.137 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.877 11.101 7.081 1.00 0.00 H new ATOM 27 N GLU A 3 -18.605 6.797 4.230 1.00 0.00 N ATOM 28 CA GLU A 3 -19.402 5.874 3.453 1.00 0.00 C ATOM 29 C GLU A 3 -18.746 5.820 2.061 1.00 0.00 C ATOM 30 O GLU A 3 -17.661 6.380 1.859 1.00 0.00 O ATOM 31 CB GLU A 3 -20.860 6.365 3.369 1.00 0.00 C ATOM 32 CG GLU A 3 -21.543 6.768 4.693 1.00 0.00 C ATOM 33 CD GLU A 3 -21.245 8.210 5.154 1.00 0.00 C ATOM 34 OE1 GLU A 3 -20.816 9.063 4.340 1.00 0.00 O ATOM 35 OE2 GLU A 3 -21.526 8.531 6.329 1.00 0.00 O ATOM 0 H GLU A 3 -18.372 7.631 3.690 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.435 4.883 3.906 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -20.890 7.223 2.698 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.456 5.578 2.907 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -22.621 6.651 4.581 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -21.227 6.077 5.475 1.00 0.00 H new ATOM 42 N HIS A 4 -19.391 5.174 1.086 1.00 0.00 N ATOM 43 CA HIS A 4 -18.913 5.037 -0.292 1.00 0.00 C ATOM 44 C HIS A 4 -17.500 4.444 -0.337 1.00 0.00 C ATOM 45 O HIS A 4 -16.659 4.844 -1.142 1.00 0.00 O ATOM 46 CB HIS A 4 -19.049 6.385 -1.032 1.00 0.00 C ATOM 47 CG HIS A 4 -19.010 6.303 -2.542 1.00 0.00 C ATOM 48 ND1 HIS A 4 -18.597 7.296 -3.402 1.00 0.00 N ATOM 49 CD2 HIS A 4 -19.503 5.286 -3.310 1.00 0.00 C ATOM 50 CE1 HIS A 4 -18.888 6.904 -4.652 1.00 0.00 C ATOM 51 NE2 HIS A 4 -19.435 5.678 -4.652 1.00 0.00 N ATOM 0 H HIS A 4 -20.290 4.717 1.239 1.00 0.00 H new ATOM 0 HA HIS A 4 -19.539 4.321 -0.825 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -19.989 6.850 -0.734 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -18.247 7.045 -0.700 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -19.880 4.342 -2.945 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -18.707 7.495 -5.538 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -19.739 5.141 -5.464 1.00 0.00 H new ATOM 59 N MET A 5 -17.216 3.521 0.579 1.00 0.00 N ATOM 60 CA MET A 5 -15.929 2.853 0.693 1.00 0.00 C ATOM 61 C MET A 5 -15.892 1.645 -0.249 1.00 0.00 C ATOM 62 O MET A 5 -16.937 1.201 -0.737 1.00 0.00 O ATOM 63 CB MET A 5 -15.723 2.396 2.148 1.00 0.00 C ATOM 64 CG MET A 5 -16.066 3.465 3.202 1.00 0.00 C ATOM 65 SD MET A 5 -15.776 2.944 4.915 1.00 0.00 S ATOM 66 CE MET A 5 -14.073 3.519 5.121 1.00 0.00 C ATOM 0 H MET A 5 -17.892 3.212 1.277 1.00 0.00 H new ATOM 0 HA MET A 5 -15.130 3.541 0.416 1.00 0.00 H new ATOM 0 HB2 MET A 5 -16.336 1.513 2.330 1.00 0.00 H new ATOM 0 HB3 MET A 5 -14.684 2.094 2.278 1.00 0.00 H new ATOM 0 HG2 MET A 5 -15.475 4.359 3.001 1.00 0.00 H new ATOM 0 HG3 MET A 5 -17.114 3.744 3.092 1.00 0.00 H new ATOM 0 HE1 MET A 5 -13.727 3.280 6.127 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.432 3.026 4.390 1.00 0.00 H new ATOM 0 HE3 MET A 5 -14.032 4.598 4.970 1.00 0.00 H new ATOM 76 N ALA A 6 -14.701 1.119 -0.525 1.00 0.00 N ATOM 77 CA ALA A 6 -14.489 -0.046 -1.373 1.00 0.00 C ATOM 78 C ALA A 6 -13.293 -0.831 -0.832 1.00 0.00 C ATOM 79 O ALA A 6 -12.414 -0.261 -0.174 1.00 0.00 O ATOM 80 CB ALA A 6 -14.265 0.387 -2.825 1.00 0.00 C ATOM 0 H ALA A 6 -13.833 1.505 -0.153 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.370 -0.687 -1.359 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -14.108 -0.494 -3.447 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -15.139 0.932 -3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -13.388 1.032 -2.881 1.00 0.00 H new ATOM 86 N ASP A 7 -13.233 -2.124 -1.133 1.00 0.00 N ATOM 87 CA ASP A 7 -12.161 -3.035 -0.711 1.00 0.00 C ATOM 88 C ASP A 7 -11.142 -3.235 -1.831 1.00 0.00 C ATOM 89 O ASP A 7 -10.093 -3.841 -1.627 1.00 0.00 O ATOM 90 CB ASP A 7 -12.711 -4.411 -0.342 1.00 0.00 C ATOM 91 CG ASP A 7 -13.375 -5.066 -1.546 1.00 0.00 C ATOM 92 OD1 ASP A 7 -12.670 -5.702 -2.362 1.00 0.00 O ATOM 93 OD2 ASP A 7 -14.612 -4.920 -1.658 1.00 0.00 O ATOM 0 H ASP A 7 -13.948 -2.586 -1.694 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.689 -2.576 0.158 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.903 -5.045 0.024 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.432 -4.314 0.469 1.00 0.00 H new ATOM 98 N GLU A 8 -11.429 -2.704 -3.015 1.00 0.00 N ATOM 99 CA GLU A 8 -10.585 -2.776 -4.198 1.00 0.00 C ATOM 100 C GLU A 8 -9.187 -2.174 -3.967 1.00 0.00 C ATOM 101 O GLU A 8 -8.247 -2.453 -4.711 1.00 0.00 O ATOM 102 CB GLU A 8 -11.347 -2.087 -5.336 1.00 0.00 C ATOM 103 CG GLU A 8 -11.579 -0.571 -5.149 1.00 0.00 C ATOM 104 CD GLU A 8 -10.412 0.321 -5.576 1.00 0.00 C ATOM 105 OE1 GLU A 8 -9.966 0.187 -6.741 1.00 0.00 O ATOM 106 OE2 GLU A 8 -10.009 1.181 -4.761 1.00 0.00 O ATOM 0 H GLU A 8 -12.294 -2.190 -3.181 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.387 -3.816 -4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.799 -2.243 -6.265 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -12.315 -2.575 -5.451 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.464 -0.282 -5.716 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.797 -0.379 -4.098 1.00 0.00 H new ATOM 113 N GLU A 9 -9.066 -1.386 -2.899 1.00 0.00 N ATOM 114 CA GLU A 9 -7.890 -0.683 -2.432 1.00 0.00 C ATOM 115 C GLU A 9 -7.080 -1.502 -1.398 1.00 0.00 C ATOM 116 O GLU A 9 -6.045 -1.026 -0.914 1.00 0.00 O ATOM 117 CB GLU A 9 -8.414 0.623 -1.799 1.00 0.00 C ATOM 118 CG GLU A 9 -7.485 1.809 -2.021 1.00 0.00 C ATOM 119 CD GLU A 9 -7.977 3.115 -1.390 1.00 0.00 C ATOM 120 OE1 GLU A 9 -9.052 3.640 -1.749 1.00 0.00 O ATOM 121 OE2 GLU A 9 -7.231 3.682 -0.556 1.00 0.00 O ATOM 0 H GLU A 9 -9.866 -1.214 -2.290 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.203 -0.499 -3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.394 0.854 -2.216 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.551 0.472 -0.728 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.503 1.569 -1.614 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.357 1.961 -3.093 1.00 0.00 H new ATOM 128 N LYS A 10 -7.553 -2.696 -1.012 1.00 0.00 N ATOM 129 CA LYS A 10 -6.937 -3.583 -0.024 1.00 0.00 C ATOM 130 C LYS A 10 -5.791 -4.439 -0.552 1.00 0.00 C ATOM 131 O LYS A 10 -6.007 -5.533 -1.081 1.00 0.00 O ATOM 132 CB LYS A 10 -7.994 -4.493 0.635 1.00 0.00 C ATOM 133 CG LYS A 10 -9.097 -3.756 1.410 1.00 0.00 C ATOM 134 CD LYS A 10 -8.728 -3.424 2.861 1.00 0.00 C ATOM 135 CE LYS A 10 -7.680 -2.315 2.945 1.00 0.00 C ATOM 136 NZ LYS A 10 -7.481 -1.862 4.330 1.00 0.00 N ATOM 0 H LYS A 10 -8.413 -3.083 -1.399 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.498 -2.908 0.711 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.461 -5.102 -0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.488 -5.177 1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.337 -2.831 0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.999 -4.368 1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.624 -3.118 3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.348 -4.320 3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.734 -2.676 2.540 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.991 -1.473 2.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.763 -1.109 4.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.378 -1.495 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.161 -2.661 4.914 1.00 0.00 H new ATOM 150 N LEU A 11 -4.562 -3.990 -0.283 1.00 0.00 N ATOM 151 CA LEU A 11 -3.330 -4.665 -0.666 1.00 0.00 C ATOM 152 C LEU A 11 -3.277 -6.110 -0.134 1.00 0.00 C ATOM 153 O LEU A 11 -3.914 -6.408 0.886 1.00 0.00 O ATOM 154 CB LEU A 11 -2.126 -3.850 -0.142 1.00 0.00 C ATOM 155 CG LEU A 11 -1.683 -2.699 -1.056 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.099 -3.201 -2.377 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.815 -1.714 -1.327 1.00 0.00 C ATOM 0 H LEU A 11 -4.398 -3.120 0.223 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.293 -4.726 -1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.379 -3.442 0.836 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.283 -4.526 0.003 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.896 -2.175 -0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.800 -2.350 -2.989 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.229 -3.827 -2.176 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.851 -3.784 -2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.456 -0.917 -1.978 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.641 -2.234 -1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.158 -1.286 -0.385 1.00 0.00 H new ATOM 169 N PRO A 12 -2.487 -6.986 -0.787 1.00 0.00 N ATOM 170 CA PRO A 12 -2.338 -8.388 -0.415 1.00 0.00 C ATOM 171 C PRO A 12 -1.707 -8.597 0.965 1.00 0.00 C ATOM 172 O PRO A 12 -1.095 -7.677 1.511 1.00 0.00 O ATOM 173 CB PRO A 12 -1.449 -9.017 -1.485 1.00 0.00 C ATOM 174 CG PRO A 12 -0.804 -7.869 -2.241 1.00 0.00 C ATOM 175 CD PRO A 12 -1.715 -6.683 -1.983 1.00 0.00 C ATOM 0 HA PRO A 12 -3.326 -8.845 -0.354 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.692 -9.657 -1.033 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.035 -9.643 -2.157 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.208 -7.677 -1.883 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.729 -8.088 -3.306 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.132 -5.773 -1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.375 -6.512 -2.834 1.00 0.00 H new ATOM 183 N PRO A 13 -1.783 -9.822 1.517 1.00 0.00 N ATOM 184 CA PRO A 13 -1.221 -10.147 2.811 1.00 0.00 C ATOM 185 C PRO A 13 0.288 -9.928 2.787 1.00 0.00 C ATOM 186 O PRO A 13 1.015 -10.485 1.959 1.00 0.00 O ATOM 187 CB PRO A 13 -1.615 -11.596 3.108 1.00 0.00 C ATOM 188 CG PRO A 13 -1.876 -12.183 1.726 1.00 0.00 C ATOM 189 CD PRO A 13 -2.454 -10.985 0.973 1.00 0.00 C ATOM 0 HA PRO A 13 -1.603 -9.505 3.605 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.819 -12.130 3.627 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.501 -11.650 3.741 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.962 -12.554 1.262 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.576 -13.017 1.763 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.278 -11.074 -0.099 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.533 -10.917 1.114 1.00 0.00 H new ATOM 197 N GLY A 14 0.751 -9.095 3.707 1.00 0.00 N ATOM 198 CA GLY A 14 2.136 -8.712 3.893 1.00 0.00 C ATOM 199 C GLY A 14 2.417 -7.338 3.315 1.00 0.00 C ATOM 200 O GLY A 14 3.315 -6.652 3.801 1.00 0.00 O ATOM 0 H GLY A 14 0.132 -8.644 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.376 -8.716 4.956 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.785 -9.447 3.417 1.00 0.00 H new ATOM 204 N TRP A 15 1.684 -6.928 2.279 1.00 0.00 N ATOM 205 CA TRP A 15 1.868 -5.636 1.664 1.00 0.00 C ATOM 206 C TRP A 15 0.975 -4.628 2.367 1.00 0.00 C ATOM 207 O TRP A 15 -0.186 -4.885 2.695 1.00 0.00 O ATOM 208 CB TRP A 15 1.593 -5.683 0.171 1.00 0.00 C ATOM 209 CG TRP A 15 2.619 -6.446 -0.602 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.631 -7.772 -0.856 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.826 -5.916 -1.210 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.737 -8.089 -1.621 1.00 0.00 N ATOM 213 CE2 TRP A 15 4.500 -6.969 -1.897 1.00 0.00 C ATOM 214 CE3 TRP A 15 4.402 -4.632 -1.245 1.00 0.00 C ATOM 215 CZ2 TRP A 15 5.675 -6.735 -2.633 1.00 0.00 C ATOM 216 CZ3 TRP A 15 5.575 -4.390 -1.982 1.00 0.00 C ATOM 217 CH2 TRP A 15 6.209 -5.435 -2.678 1.00 0.00 C ATOM 0 H TRP A 15 0.949 -7.491 1.851 1.00 0.00 H new ATOM 0 HA TRP A 15 2.909 -5.331 1.773 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.615 -6.134 0.004 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.544 -4.664 -0.213 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.889 -8.478 -0.513 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.962 -9.031 -1.942 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.938 -3.824 -0.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 6.162 -7.544 -3.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.992 -3.394 -2.014 1.00 0.00 H new ATOM 0 HH2 TRP A 15 7.106 -5.239 -3.247 1.00 0.00 H new ATOM 228 N GLU A 16 1.497 -3.422 2.496 1.00 0.00 N ATOM 229 CA GLU A 16 0.853 -2.313 3.154 1.00 0.00 C ATOM 230 C GLU A 16 1.081 -1.047 2.363 1.00 0.00 C ATOM 231 O GLU A 16 2.218 -0.714 2.031 1.00 0.00 O ATOM 232 CB GLU A 16 1.488 -2.146 4.541 1.00 0.00 C ATOM 233 CG GLU A 16 0.768 -2.971 5.616 1.00 0.00 C ATOM 234 CD GLU A 16 -0.505 -2.249 6.066 1.00 0.00 C ATOM 235 OE1 GLU A 16 -1.479 -2.198 5.279 1.00 0.00 O ATOM 236 OE2 GLU A 16 -0.499 -1.654 7.171 1.00 0.00 O ATOM 0 H GLU A 16 2.418 -3.185 2.129 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.218 -2.501 3.235 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.535 -2.446 4.497 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.470 -1.093 4.822 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.517 -3.956 5.223 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.428 -3.127 6.469 1.00 0.00 H new ATOM 243 N LYS A 17 0.002 -0.363 1.997 1.00 0.00 N ATOM 244 CA LYS A 17 0.121 0.888 1.278 1.00 0.00 C ATOM 245 C LYS A 17 0.525 1.925 2.311 1.00 0.00 C ATOM 246 O LYS A 17 -0.151 2.063 3.335 1.00 0.00 O ATOM 247 CB LYS A 17 -1.195 1.230 0.595 1.00 0.00 C ATOM 248 CG LYS A 17 -1.038 2.492 -0.267 1.00 0.00 C ATOM 249 CD LYS A 17 -2.252 2.713 -1.167 1.00 0.00 C ATOM 250 CE LYS A 17 -3.432 3.343 -0.436 1.00 0.00 C ATOM 251 NZ LYS A 17 -4.639 3.249 -1.274 1.00 0.00 N ATOM 0 H LYS A 17 -0.956 -0.656 2.188 1.00 0.00 H new ATOM 0 HA LYS A 17 0.865 0.840 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.517 0.395 -0.027 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.971 1.388 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.900 3.359 0.379 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.141 2.405 -0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.966 3.353 -2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.562 1.757 -1.589 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.597 2.836 0.515 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.216 4.387 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.485 3.304 -0.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.649 4.033 -1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.637 2.343 -1.786 1.00 0.00 H new ATOM 265 N ARG A 18 1.637 2.602 2.073 1.00 0.00 N ATOM 266 CA ARG A 18 2.194 3.637 2.931 1.00 0.00 C ATOM 267 C ARG A 18 2.378 4.893 2.089 1.00 0.00 C ATOM 268 O ARG A 18 2.072 4.906 0.897 1.00 0.00 O ATOM 269 CB ARG A 18 3.550 3.156 3.483 1.00 0.00 C ATOM 270 CG ARG A 18 3.525 1.890 4.355 1.00 0.00 C ATOM 271 CD ARG A 18 3.488 2.217 5.852 1.00 0.00 C ATOM 272 NE ARG A 18 3.287 0.995 6.649 1.00 0.00 N ATOM 273 CZ ARG A 18 2.106 0.498 7.032 1.00 0.00 C ATOM 274 NH1 ARG A 18 0.967 1.127 6.759 1.00 0.00 N ATOM 275 NH2 ARG A 18 2.056 -0.656 7.681 1.00 0.00 N ATOM 0 H ARG A 18 2.201 2.438 1.239 1.00 0.00 H new ATOM 0 HA ARG A 18 1.532 3.850 3.771 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.217 2.977 2.640 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.986 3.965 4.069 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.654 1.289 4.095 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.406 1.285 4.139 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.420 2.700 6.147 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.684 2.925 6.055 1.00 0.00 H new ATOM 0 HE ARG A 18 4.122 0.483 6.934 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.982 2.009 6.247 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.079 0.728 7.062 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.917 -1.163 7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.157 -1.038 7.974 1.00 0.00 H new ATOM 289 N MET A 19 2.839 5.965 2.722 1.00 0.00 N ATOM 290 CA MET A 19 3.118 7.235 2.092 1.00 0.00 C ATOM 291 C MET A 19 4.461 7.660 2.663 1.00 0.00 C ATOM 292 O MET A 19 4.676 7.615 3.874 1.00 0.00 O ATOM 293 CB MET A 19 2.026 8.293 2.307 1.00 0.00 C ATOM 294 CG MET A 19 2.362 9.481 1.391 1.00 0.00 C ATOM 295 SD MET A 19 1.427 11.013 1.595 1.00 0.00 S ATOM 296 CE MET A 19 -0.171 10.525 0.903 1.00 0.00 C ATOM 0 H MET A 19 3.033 5.966 3.723 1.00 0.00 H new ATOM 0 HA MET A 19 3.142 7.133 1.007 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.043 7.887 2.067 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.994 8.608 3.350 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.418 9.716 1.525 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.238 9.151 0.360 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.873 11.354 0.988 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.047 10.261 -0.147 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.557 9.665 1.450 1.00 0.00 H new ATOM 306 N GLU A 20 5.381 8.036 1.787 1.00 0.00 N ATOM 307 CA GLU A 20 6.714 8.461 2.168 1.00 0.00 C ATOM 308 C GLU A 20 6.619 9.756 2.953 1.00 0.00 C ATOM 309 O GLU A 20 5.988 10.697 2.479 1.00 0.00 O ATOM 310 CB GLU A 20 7.584 8.689 0.928 1.00 0.00 C ATOM 311 CG GLU A 20 7.702 7.413 0.095 1.00 0.00 C ATOM 312 CD GLU A 20 8.864 7.484 -0.884 1.00 0.00 C ATOM 313 OE1 GLU A 20 9.020 8.531 -1.551 1.00 0.00 O ATOM 314 OE2 GLU A 20 9.611 6.482 -0.956 1.00 0.00 O ATOM 0 H GLU A 20 5.218 8.054 0.780 1.00 0.00 H new ATOM 0 HA GLU A 20 7.169 7.681 2.778 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.154 9.485 0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.577 9.021 1.233 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.836 6.558 0.757 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.774 7.249 -0.453 1.00 0.00 H new ATOM 321 N ARG A 21 7.159 9.819 4.168 1.00 0.00 N ATOM 322 CA ARG A 21 7.128 11.062 4.945 1.00 0.00 C ATOM 323 C ARG A 21 8.127 12.064 4.375 1.00 0.00 C ATOM 324 O ARG A 21 7.908 13.267 4.483 1.00 0.00 O ATOM 325 CB ARG A 21 7.408 10.794 6.426 1.00 0.00 C ATOM 326 CG ARG A 21 6.142 10.254 7.106 1.00 0.00 C ATOM 327 CD ARG A 21 6.440 9.715 8.503 1.00 0.00 C ATOM 328 NE ARG A 21 7.221 8.469 8.433 1.00 0.00 N ATOM 329 CZ ARG A 21 7.329 7.566 9.409 1.00 0.00 C ATOM 330 NH1 ARG A 21 6.830 7.810 10.614 1.00 0.00 N ATOM 331 NH2 ARG A 21 7.983 6.437 9.205 1.00 0.00 N ATOM 0 H ARG A 21 7.618 9.036 4.634 1.00 0.00 H new ATOM 0 HA ARG A 21 6.128 11.488 4.871 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.221 10.075 6.527 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.732 11.712 6.916 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.398 11.047 7.173 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.710 9.462 6.495 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.991 10.462 9.075 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.505 9.533 9.033 1.00 0.00 H new ATOM 0 HE ARG A 21 7.722 8.280 7.565 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.358 8.695 10.801 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.918 7.113 11.353 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.409 6.251 8.297 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.062 5.751 9.955 1.00 0.00 H new ATOM 345 N SER A 22 9.183 11.570 3.731 1.00 0.00 N ATOM 346 CA SER A 22 10.233 12.380 3.150 1.00 0.00 C ATOM 347 C SER A 22 9.801 13.196 1.928 1.00 0.00 C ATOM 348 O SER A 22 10.342 14.281 1.713 1.00 0.00 O ATOM 349 CB SER A 22 11.379 11.442 2.757 1.00 0.00 C ATOM 350 OG SER A 22 11.748 10.622 3.853 1.00 0.00 O ATOM 0 H SER A 22 9.328 10.569 3.600 1.00 0.00 H new ATOM 0 HA SER A 22 10.531 13.113 3.900 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.075 10.819 1.916 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.238 12.026 2.427 1.00 0.00 H new ATOM 0 HG SER A 22 12.480 10.028 3.585 1.00 0.00 H new ATOM 356 N SER A 23 8.850 12.698 1.132 1.00 0.00 N ATOM 357 CA SER A 23 8.392 13.388 -0.075 1.00 0.00 C ATOM 358 C SER A 23 6.878 13.421 -0.261 1.00 0.00 C ATOM 359 O SER A 23 6.382 14.232 -1.042 1.00 0.00 O ATOM 360 CB SER A 23 9.027 12.690 -1.281 1.00 0.00 C ATOM 361 OG SER A 23 10.440 12.629 -1.160 1.00 0.00 O ATOM 0 H SER A 23 8.379 11.810 1.306 1.00 0.00 H new ATOM 0 HA SER A 23 8.697 14.430 0.023 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.624 11.681 -1.373 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.761 13.224 -2.194 1.00 0.00 H new ATOM 0 HG SER A 23 10.816 12.177 -1.944 1.00 0.00 H new ATOM 367 N GLY A 24 6.127 12.576 0.441 1.00 0.00 N ATOM 368 CA GLY A 24 4.687 12.525 0.314 1.00 0.00 C ATOM 369 C GLY A 24 4.388 11.841 -1.002 1.00 0.00 C ATOM 370 O GLY A 24 3.984 12.483 -1.970 1.00 0.00 O ATOM 0 H GLY A 24 6.508 11.910 1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.245 11.975 1.145 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.261 13.528 0.334 1.00 0.00 H new ATOM 374 N ARG A 25 4.655 10.539 -1.064 1.00 0.00 N ATOM 375 CA ARG A 25 4.418 9.740 -2.252 1.00 0.00 C ATOM 376 C ARG A 25 3.845 8.426 -1.782 1.00 0.00 C ATOM 377 O ARG A 25 4.360 7.881 -0.809 1.00 0.00 O ATOM 378 CB ARG A 25 5.741 9.551 -3.002 1.00 0.00 C ATOM 379 CG ARG A 25 5.478 9.223 -4.479 1.00 0.00 C ATOM 380 CD ARG A 25 5.030 10.463 -5.247 1.00 0.00 C ATOM 381 NE ARG A 25 5.052 10.254 -6.695 1.00 0.00 N ATOM 382 CZ ARG A 25 4.917 11.231 -7.598 1.00 0.00 C ATOM 383 NH1 ARG A 25 4.628 12.477 -7.233 1.00 0.00 N ATOM 384 NH2 ARG A 25 5.075 10.977 -8.885 1.00 0.00 N ATOM 0 H ARG A 25 5.044 10.010 -0.284 1.00 0.00 H new ATOM 0 HA ARG A 25 3.722 10.218 -2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.342 10.457 -2.926 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.316 8.748 -2.541 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.384 8.819 -4.932 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.713 8.450 -4.552 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.022 10.736 -4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.680 11.300 -4.993 1.00 0.00 H new ATOM 0 HE ARG A 25 5.178 9.302 -7.038 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.505 12.704 -6.246 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.530 13.206 -7.940 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.301 10.032 -9.194 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.971 11.726 -9.569 1.00 0.00 H new ATOM 398 N VAL A 26 2.755 7.962 -2.372 1.00 0.00 N ATOM 399 CA VAL A 26 2.146 6.704 -1.958 1.00 0.00 C ATOM 400 C VAL A 26 2.945 5.571 -2.594 1.00 0.00 C ATOM 401 O VAL A 26 3.421 5.711 -3.719 1.00 0.00 O ATOM 402 CB VAL A 26 0.656 6.687 -2.344 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.069 5.453 -1.799 1.00 0.00 C ATOM 404 CG2 VAL A 26 -0.056 7.921 -1.772 1.00 0.00 C ATOM 0 H VAL A 26 2.274 8.435 -3.137 1.00 0.00 H new ATOM 0 HA VAL A 26 2.176 6.580 -0.876 1.00 0.00 H new ATOM 0 HB VAL A 26 0.622 6.677 -3.433 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.117 5.486 -2.097 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.395 4.552 -2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.001 5.442 -0.711 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.109 7.896 -2.053 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.030 7.920 -0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.405 8.825 -2.171 1.00 0.00 H new ATOM 414 N TYR A 27 3.126 4.476 -1.862 1.00 0.00 N ATOM 415 CA TYR A 27 3.859 3.293 -2.293 1.00 0.00 C ATOM 416 C TYR A 27 3.369 2.096 -1.479 1.00 0.00 C ATOM 417 O TYR A 27 2.544 2.248 -0.574 1.00 0.00 O ATOM 418 CB TYR A 27 5.373 3.515 -2.101 1.00 0.00 C ATOM 419 CG TYR A 27 5.882 3.427 -0.671 1.00 0.00 C ATOM 420 CD1 TYR A 27 5.657 4.470 0.248 1.00 0.00 C ATOM 421 CD2 TYR A 27 6.604 2.291 -0.269 1.00 0.00 C ATOM 422 CE1 TYR A 27 6.130 4.363 1.570 1.00 0.00 C ATOM 423 CE2 TYR A 27 7.056 2.163 1.053 1.00 0.00 C ATOM 424 CZ TYR A 27 6.812 3.193 1.981 1.00 0.00 C ATOM 425 OH TYR A 27 7.217 3.042 3.273 1.00 0.00 O ATOM 0 H TYR A 27 2.752 4.386 -0.917 1.00 0.00 H new ATOM 0 HA TYR A 27 3.684 3.101 -3.352 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.907 2.779 -2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.629 4.497 -2.497 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.120 5.354 -0.062 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.813 1.509 -0.984 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.973 5.172 2.268 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.590 1.276 1.358 1.00 0.00 H new ATOM 0 HH TYR A 27 7.668 2.178 3.376 1.00 0.00 H new ATOM 435 N TYR A 28 3.869 0.901 -1.778 1.00 0.00 N ATOM 436 CA TYR A 28 3.512 -0.327 -1.082 1.00 0.00 C ATOM 437 C TYR A 28 4.746 -0.854 -0.381 1.00 0.00 C ATOM 438 O TYR A 28 5.847 -0.745 -0.912 1.00 0.00 O ATOM 439 CB TYR A 28 2.975 -1.370 -2.061 1.00 0.00 C ATOM 440 CG TYR A 28 1.876 -0.839 -2.944 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.700 -0.336 -2.366 1.00 0.00 C ATOM 442 CD2 TYR A 28 2.049 -0.810 -4.336 1.00 0.00 C ATOM 443 CE1 TYR A 28 -0.315 0.188 -3.178 1.00 0.00 C ATOM 444 CE2 TYR A 28 1.031 -0.307 -5.155 1.00 0.00 C ATOM 445 CZ TYR A 28 -0.147 0.204 -4.581 1.00 0.00 C ATOM 446 OH TYR A 28 -1.113 0.708 -5.387 1.00 0.00 O ATOM 0 H TYR A 28 4.547 0.758 -2.526 1.00 0.00 H new ATOM 0 HA TYR A 28 2.726 -0.119 -0.355 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.793 -1.729 -2.685 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.601 -2.227 -1.501 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.577 -0.353 -1.293 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.966 -1.175 -4.775 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.220 0.577 -2.734 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.150 -0.311 -6.228 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.828 0.639 -6.322 1.00 0.00 H new ATOM 456 N PHE A 29 4.566 -1.503 0.764 1.00 0.00 N ATOM 457 CA PHE A 29 5.656 -2.055 1.554 1.00 0.00 C ATOM 458 C PHE A 29 5.304 -3.458 2.007 1.00 0.00 C ATOM 459 O PHE A 29 4.238 -3.642 2.584 1.00 0.00 O ATOM 460 CB PHE A 29 5.913 -1.151 2.752 1.00 0.00 C ATOM 461 CG PHE A 29 7.106 -1.613 3.551 1.00 0.00 C ATOM 462 CD1 PHE A 29 6.941 -2.569 4.568 1.00 0.00 C ATOM 463 CD2 PHE A 29 8.387 -1.120 3.248 1.00 0.00 C ATOM 464 CE1 PHE A 29 8.055 -3.004 5.302 1.00 0.00 C ATOM 465 CE2 PHE A 29 9.496 -1.552 3.988 1.00 0.00 C ATOM 466 CZ PHE A 29 9.324 -2.484 5.020 1.00 0.00 C ATOM 0 H PHE A 29 3.645 -1.662 1.174 1.00 0.00 H new ATOM 0 HA PHE A 29 6.561 -2.108 0.949 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.078 -0.130 2.409 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.031 -1.134 3.392 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.961 -2.967 4.784 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.517 -0.409 2.446 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.934 -3.739 6.084 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.480 -1.168 3.764 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.176 -2.803 5.602 1.00 0.00 H new ATOM 476 N ASN A 30 6.146 -4.443 1.723 1.00 0.00 N ATOM 477 CA ASN A 30 5.937 -5.841 2.092 1.00 0.00 C ATOM 478 C ASN A 30 6.681 -6.144 3.381 1.00 0.00 C ATOM 479 O ASN A 30 7.860 -6.491 3.328 1.00 0.00 O ATOM 480 CB ASN A 30 6.417 -6.782 0.987 1.00 0.00 C ATOM 481 CG ASN A 30 5.896 -8.208 1.112 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.122 -8.545 2.002 1.00 0.00 O ATOM 483 ND2 ASN A 30 6.315 -9.074 0.206 1.00 0.00 N ATOM 0 H ASN A 30 7.018 -4.290 1.216 1.00 0.00 H new ATOM 0 HA ASN A 30 4.868 -6.001 2.235 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.110 -6.378 0.022 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.507 -6.803 0.991 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.995 -10.042 0.239 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.959 -8.775 -0.526 1.00 0.00 H new ATOM 490 N HIS A 31 6.052 -6.012 4.547 1.00 0.00 N ATOM 491 CA HIS A 31 6.729 -6.276 5.821 1.00 0.00 C ATOM 492 C HIS A 31 7.201 -7.719 5.983 1.00 0.00 C ATOM 493 O HIS A 31 8.006 -8.012 6.866 1.00 0.00 O ATOM 494 CB HIS A 31 5.863 -5.822 7.001 1.00 0.00 C ATOM 495 CG HIS A 31 4.596 -6.616 7.181 1.00 0.00 C ATOM 496 ND1 HIS A 31 4.452 -7.759 7.939 1.00 0.00 N ATOM 497 CD2 HIS A 31 3.364 -6.283 6.685 1.00 0.00 C ATOM 498 CE1 HIS A 31 3.154 -8.106 7.897 1.00 0.00 C ATOM 499 NE2 HIS A 31 2.456 -7.229 7.159 1.00 0.00 N ATOM 0 H HIS A 31 5.078 -5.725 4.639 1.00 0.00 H new ATOM 0 HA HIS A 31 7.641 -5.680 5.812 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.452 -5.888 7.916 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.604 -4.772 6.864 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.137 -5.443 6.045 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.732 -8.970 8.389 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.452 -7.250 6.979 1.00 0.00 H new ATOM 507 N ILE A 32 6.742 -8.625 5.128 1.00 0.00 N ATOM 508 CA ILE A 32 7.136 -10.022 5.192 1.00 0.00 C ATOM 509 C ILE A 32 8.584 -10.169 4.751 1.00 0.00 C ATOM 510 O ILE A 32 9.298 -10.989 5.321 1.00 0.00 O ATOM 511 CB ILE A 32 6.190 -10.847 4.301 1.00 0.00 C ATOM 512 CG1 ILE A 32 4.824 -10.918 5.022 1.00 0.00 C ATOM 513 CG2 ILE A 32 6.736 -12.240 3.948 1.00 0.00 C ATOM 514 CD1 ILE A 32 3.751 -11.727 4.294 1.00 0.00 C ATOM 0 H ILE A 32 6.089 -8.411 4.375 1.00 0.00 H new ATOM 0 HA ILE A 32 7.062 -10.391 6.215 1.00 0.00 H new ATOM 0 HB ILE A 32 6.088 -10.354 3.334 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.974 -11.350 6.012 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.455 -9.903 5.170 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.017 -12.764 3.319 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.679 -12.136 3.412 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.900 -12.809 4.863 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.830 -11.718 4.877 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.564 -11.286 3.315 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.092 -12.755 4.170 1.00 0.00 H new ATOM 526 N THR A 33 9.019 -9.406 3.746 1.00 0.00 N ATOM 527 CA THR A 33 10.387 -9.502 3.231 1.00 0.00 C ATOM 528 C THR A 33 11.116 -8.163 3.266 1.00 0.00 C ATOM 529 O THR A 33 12.283 -8.114 2.894 1.00 0.00 O ATOM 530 CB THR A 33 10.334 -10.169 1.839 1.00 0.00 C ATOM 531 OG1 THR A 33 11.607 -10.534 1.325 1.00 0.00 O ATOM 532 CG2 THR A 33 9.658 -9.265 0.812 1.00 0.00 C ATOM 0 H THR A 33 8.441 -8.712 3.271 1.00 0.00 H new ATOM 0 HA THR A 33 10.992 -10.134 3.881 1.00 0.00 H new ATOM 0 HB THR A 33 9.756 -11.079 1.997 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.281 -9.895 1.637 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.638 -9.766 -0.156 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.638 -9.051 1.131 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.215 -8.332 0.726 1.00 0.00 H new ATOM 540 N ASN A 34 10.468 -7.103 3.754 1.00 0.00 N ATOM 541 CA ASN A 34 10.973 -5.732 3.836 1.00 0.00 C ATOM 542 C ASN A 34 11.009 -5.094 2.441 1.00 0.00 C ATOM 543 O ASN A 34 11.766 -4.148 2.195 1.00 0.00 O ATOM 544 CB ASN A 34 12.347 -5.670 4.518 1.00 0.00 C ATOM 545 CG ASN A 34 12.578 -4.320 5.172 1.00 0.00 C ATOM 546 OD1 ASN A 34 13.158 -3.396 4.608 1.00 0.00 O ATOM 547 ND2 ASN A 34 12.113 -4.174 6.397 1.00 0.00 N ATOM 0 H ASN A 34 9.521 -7.184 4.124 1.00 0.00 H new ATOM 0 HA ASN A 34 10.288 -5.157 4.459 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.419 -6.457 5.269 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.129 -5.859 3.783 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.233 -3.287 6.886 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.633 -4.948 6.856 1.00 0.00 H new ATOM 554 N ALA A 35 10.293 -5.684 1.476 1.00 0.00 N ATOM 555 CA ALA A 35 10.251 -5.163 0.123 1.00 0.00 C ATOM 556 C ALA A 35 9.342 -3.947 0.135 1.00 0.00 C ATOM 557 O ALA A 35 8.661 -3.643 1.109 1.00 0.00 O ATOM 558 CB ALA A 35 9.799 -6.220 -0.897 1.00 0.00 C ATOM 0 H ALA A 35 9.736 -6.526 1.618 1.00 0.00 H new ATOM 0 HA ALA A 35 11.253 -4.878 -0.198 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.784 -5.780 -1.894 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.493 -7.061 -0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.799 -6.570 -0.640 1.00 0.00 H new ATOM 564 N SER A 36 9.332 -3.241 -0.973 1.00 0.00 N ATOM 565 CA SER A 36 8.549 -2.070 -1.214 1.00 0.00 C ATOM 566 C SER A 36 8.552 -1.823 -2.701 1.00 0.00 C ATOM 567 O SER A 36 9.573 -2.061 -3.349 1.00 0.00 O ATOM 568 CB SER A 36 9.130 -0.902 -0.435 1.00 0.00 C ATOM 569 OG SER A 36 10.330 -0.360 -0.945 1.00 0.00 O ATOM 0 H SER A 36 9.910 -3.493 -1.775 1.00 0.00 H new ATOM 0 HA SER A 36 7.520 -2.195 -0.877 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.383 -0.109 -0.395 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.307 -1.226 0.591 1.00 0.00 H new ATOM 0 HG SER A 36 10.620 0.384 -0.377 1.00 0.00 H new ATOM 575 N GLN A 37 7.409 -1.425 -3.244 1.00 0.00 N ATOM 576 CA GLN A 37 7.293 -1.140 -4.651 1.00 0.00 C ATOM 577 C GLN A 37 6.137 -0.170 -4.883 1.00 0.00 C ATOM 578 O GLN A 37 5.303 0.044 -4.006 1.00 0.00 O ATOM 579 CB GLN A 37 7.082 -2.440 -5.462 1.00 0.00 C ATOM 580 CG GLN A 37 8.398 -3.100 -5.900 1.00 0.00 C ATOM 581 CD GLN A 37 8.189 -4.003 -7.106 1.00 0.00 C ATOM 582 OE1 GLN A 37 7.834 -3.529 -8.185 1.00 0.00 O ATOM 583 NE2 GLN A 37 8.382 -5.297 -6.942 1.00 0.00 N ATOM 0 H GLN A 37 6.546 -1.294 -2.717 1.00 0.00 H new ATOM 0 HA GLN A 37 8.220 -0.680 -4.994 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.511 -3.147 -4.860 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.483 -2.217 -6.345 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.130 -2.330 -6.142 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.808 -3.682 -5.074 1.00 0.00 H new ATOM 0 HE21 GLN A 37 8.676 -5.658 -6.034 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.237 -5.937 -7.723 1.00 0.00 H new ATOM 592 N TRP A 38 6.058 0.387 -6.087 1.00 0.00 N ATOM 593 CA TRP A 38 5.020 1.331 -6.499 1.00 0.00 C ATOM 594 C TRP A 38 3.922 0.626 -7.295 1.00 0.00 C ATOM 595 O TRP A 38 2.810 1.139 -7.425 1.00 0.00 O ATOM 596 CB TRP A 38 5.659 2.419 -7.362 1.00 0.00 C ATOM 597 CG TRP A 38 6.905 3.009 -6.787 1.00 0.00 C ATOM 598 CD1 TRP A 38 8.141 2.492 -6.941 1.00 0.00 C ATOM 599 CD2 TRP A 38 7.055 4.143 -5.888 1.00 0.00 C ATOM 600 NE1 TRP A 38 9.049 3.245 -6.225 1.00 0.00 N ATOM 601 CE2 TRP A 38 8.431 4.264 -5.538 1.00 0.00 C ATOM 602 CE3 TRP A 38 6.155 5.049 -5.297 1.00 0.00 C ATOM 603 CZ2 TRP A 38 8.894 5.240 -4.645 1.00 0.00 C ATOM 604 CZ3 TRP A 38 6.606 6.015 -4.382 1.00 0.00 C ATOM 605 CH2 TRP A 38 7.968 6.113 -4.057 1.00 0.00 C ATOM 0 H TRP A 38 6.733 0.190 -6.826 1.00 0.00 H new ATOM 0 HA TRP A 38 4.567 1.768 -5.609 1.00 0.00 H new ATOM 0 HB2 TRP A 38 5.888 2.001 -8.342 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.932 3.216 -7.518 1.00 0.00 H new ATOM 0 HD1 TRP A 38 8.383 1.622 -7.534 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.053 3.068 -6.207 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.106 5.001 -5.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.946 5.318 -4.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.897 6.689 -3.924 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.303 6.861 -3.354 1.00 0.00 H new ATOM 616 N GLU A 39 4.235 -0.544 -7.848 1.00 0.00 N ATOM 617 CA GLU A 39 3.315 -1.351 -8.634 1.00 0.00 C ATOM 618 C GLU A 39 2.500 -2.263 -7.728 1.00 0.00 C ATOM 619 O GLU A 39 2.991 -2.701 -6.690 1.00 0.00 O ATOM 620 CB GLU A 39 4.117 -2.205 -9.616 1.00 0.00 C ATOM 621 CG GLU A 39 4.914 -1.349 -10.603 1.00 0.00 C ATOM 622 CD GLU A 39 4.040 -0.397 -11.427 1.00 0.00 C ATOM 623 OE1 GLU A 39 2.908 -0.777 -11.806 1.00 0.00 O ATOM 624 OE2 GLU A 39 4.466 0.751 -11.695 1.00 0.00 O ATOM 0 H GLU A 39 5.160 -0.964 -7.757 1.00 0.00 H new ATOM 0 HA GLU A 39 2.635 -0.692 -9.173 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.799 -2.850 -9.062 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.439 -2.857 -10.167 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.654 -0.767 -10.053 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.463 -2.004 -11.280 1.00 0.00 H new ATOM 631 N ARG A 40 1.260 -2.561 -8.125 1.00 0.00 N ATOM 632 CA ARG A 40 0.352 -3.414 -7.373 1.00 0.00 C ATOM 633 C ARG A 40 0.974 -4.802 -7.175 1.00 0.00 C ATOM 634 O ARG A 40 1.190 -5.515 -8.163 1.00 0.00 O ATOM 635 CB ARG A 40 -1.020 -3.515 -8.060 1.00 0.00 C ATOM 636 CG ARG A 40 -1.954 -2.385 -7.610 1.00 0.00 C ATOM 637 CD ARG A 40 -3.297 -2.431 -8.357 1.00 0.00 C ATOM 638 NE ARG A 40 -4.462 -2.505 -7.460 1.00 0.00 N ATOM 639 CZ ARG A 40 -5.080 -3.620 -7.044 1.00 0.00 C ATOM 640 NH1 ARG A 40 -4.651 -4.826 -7.406 1.00 0.00 N ATOM 641 NH2 ARG A 40 -6.128 -3.535 -6.235 1.00 0.00 N ATOM 0 H ARG A 40 0.858 -2.208 -8.993 1.00 0.00 H new ATOM 0 HA ARG A 40 0.191 -2.963 -6.394 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.891 -3.474 -9.142 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.474 -4.479 -7.829 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.131 -2.463 -6.537 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.473 -1.423 -7.784 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.386 -1.544 -8.984 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.305 -3.294 -9.023 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.837 -1.619 -7.121 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.836 -4.917 -8.012 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.137 -5.660 -7.077 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.464 -2.622 -5.929 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.598 -4.383 -5.919 1.00 0.00 H new ATOM 655 N PRO A 41 1.281 -5.193 -5.931 1.00 0.00 N ATOM 656 CA PRO A 41 1.854 -6.490 -5.621 1.00 0.00 C ATOM 657 C PRO A 41 0.814 -7.603 -5.745 1.00 0.00 C ATOM 658 O PRO A 41 -0.315 -7.397 -6.187 1.00 0.00 O ATOM 659 CB PRO A 41 2.347 -6.382 -4.180 1.00 0.00 C ATOM 660 CG PRO A 41 1.463 -5.310 -3.566 1.00 0.00 C ATOM 661 CD PRO A 41 1.078 -4.413 -4.724 1.00 0.00 C ATOM 0 HA PRO A 41 2.657 -6.742 -6.314 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.248 -7.331 -3.653 1.00 0.00 H new ATOM 0 HB3 PRO A 41 3.400 -6.103 -4.139 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.582 -5.746 -3.094 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.995 -4.753 -2.795 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.040 -4.093 -4.639 1.00 0.00 H new ATOM 0 HD3 PRO A 41 1.690 -3.511 -4.737 1.00 0.00 H new ATOM 669 N SER A 42 1.220 -8.800 -5.338 1.00 0.00 N ATOM 670 CA SER A 42 0.459 -10.013 -5.312 1.00 0.00 C ATOM 671 C SER A 42 0.980 -10.807 -4.115 1.00 0.00 C ATOM 672 O SER A 42 2.182 -10.962 -3.888 1.00 0.00 O ATOM 673 CB SER A 42 0.596 -10.766 -6.642 1.00 0.00 C ATOM 674 OG SER A 42 1.926 -10.799 -7.125 1.00 0.00 O ATOM 0 H SER A 42 2.169 -8.943 -4.993 1.00 0.00 H new ATOM 0 HA SER A 42 -0.610 -9.831 -5.199 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.237 -11.787 -6.514 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.044 -10.294 -7.388 1.00 0.00 H new ATOM 0 HG SER A 42 1.954 -11.292 -7.972 1.00 0.00 H new ATOM 680 N GLY A 43 0.043 -11.247 -3.298 1.00 0.00 N ATOM 681 CA GLY A 43 0.207 -12.050 -2.100 1.00 0.00 C ATOM 682 C GLY A 43 -1.039 -12.902 -2.021 1.00 0.00 C ATOM 683 O GLY A 43 -2.154 -12.344 -2.021 1.00 0.00 O ATOM 0 H GLY A 43 -0.939 -11.033 -3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.103 -12.667 -2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.311 -11.421 -1.216 1.00 0.00 H new TER 687 GLY A 43