USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 333 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 Single : A 1 GLY N :NH3+ -107:sc= 0.0218 (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 25:sc= 0.544 USER MOD Single : A 6 SER OG : rot 180:sc= -0.116 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.02 K(o=-2,f=-3.4) USER MOD Single : A 30 LYS NZ :NH3+ -152:sc= -1.06 (180deg=-2.17!) USER MOD Single : A 32 GLN : amide:sc= -0.0166 X(o=-0.017,f=-0.038) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -7:sc= 0.733 USER MOD Single : A 37 LYS NZ :NH3+ -158:sc= -0.138 (180deg=-0.546) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 31:sc= 0.0154 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0347 USER MOD Single : A 45 SER OG : rot 18:sc= 0.497! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.928 -17.111 -7.029 1.00 0.00 N ATOM 2 CA GLY A 1 10.513 -16.928 -6.763 1.00 0.00 C ATOM 3 C GLY A 1 9.655 -17.970 -7.453 1.00 0.00 C ATOM 4 O GLY A 1 9.974 -18.417 -8.554 1.00 0.00 O ATOM 0 H1 GLY A 1 12.396 -17.482 -6.178 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.050 -17.784 -7.812 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.353 -16.198 -7.288 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.340 -16.973 -5.688 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.210 -15.935 -7.094 1.00 0.00 H new ATOM 8 N SER A 2 8.563 -18.359 -6.802 1.00 0.00 N ATOM 9 CA SER A 2 7.659 -19.360 -7.357 1.00 0.00 C ATOM 10 C SER A 2 6.397 -19.483 -6.507 1.00 0.00 C ATOM 11 O SER A 2 6.468 -19.588 -5.283 1.00 0.00 O ATOM 12 CB SER A 2 8.360 -20.717 -7.449 1.00 0.00 C ATOM 13 OG SER A 2 7.445 -21.740 -7.800 1.00 0.00 O ATOM 0 H SER A 2 8.283 -17.997 -5.891 1.00 0.00 H new ATOM 0 HA SER A 2 7.372 -19.039 -8.358 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.158 -20.668 -8.190 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.827 -20.954 -6.493 1.00 0.00 H new ATOM 0 HG SER A 2 7.917 -22.597 -7.854 1.00 0.00 H new ATOM 19 N SER A 3 5.243 -19.468 -7.167 1.00 0.00 N ATOM 20 CA SER A 3 3.965 -19.574 -6.474 1.00 0.00 C ATOM 21 C SER A 3 3.989 -18.785 -5.168 1.00 0.00 C ATOM 22 O SER A 3 3.516 -19.258 -4.135 1.00 0.00 O ATOM 23 CB SER A 3 3.634 -21.041 -6.191 1.00 0.00 C ATOM 24 OG SER A 3 3.340 -21.737 -7.389 1.00 0.00 O ATOM 0 H SER A 3 5.167 -19.383 -8.181 1.00 0.00 H new ATOM 0 HA SER A 3 3.194 -19.153 -7.119 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.476 -21.517 -5.688 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.782 -21.101 -5.513 1.00 0.00 H new ATOM 0 HG SER A 3 3.134 -22.672 -7.182 1.00 0.00 H new ATOM 30 N GLY A 4 4.543 -17.578 -5.223 1.00 0.00 N ATOM 31 CA GLY A 4 4.619 -16.742 -4.039 1.00 0.00 C ATOM 32 C GLY A 4 3.255 -16.273 -3.573 1.00 0.00 C ATOM 33 O GLY A 4 2.480 -17.050 -3.015 1.00 0.00 O ATOM 0 H GLY A 4 4.941 -17.164 -6.066 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.103 -17.298 -3.236 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.246 -15.875 -4.249 1.00 0.00 H new ATOM 37 N SER A 5 2.961 -14.996 -3.799 1.00 0.00 N ATOM 38 CA SER A 5 1.683 -14.423 -3.393 1.00 0.00 C ATOM 39 C SER A 5 0.627 -14.628 -4.475 1.00 0.00 C ATOM 40 O SER A 5 0.766 -14.134 -5.594 1.00 0.00 O ATOM 41 CB SER A 5 1.842 -12.930 -3.095 1.00 0.00 C ATOM 42 OG SER A 5 2.216 -12.215 -4.260 1.00 0.00 O ATOM 0 H SER A 5 3.590 -14.339 -4.261 1.00 0.00 H new ATOM 0 HA SER A 5 1.354 -14.934 -2.488 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.905 -12.532 -2.705 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.595 -12.789 -2.320 1.00 0.00 H new ATOM 0 HG SER A 5 1.919 -12.706 -5.055 1.00 0.00 H new ATOM 48 N SER A 6 -0.428 -15.359 -4.132 1.00 0.00 N ATOM 49 CA SER A 6 -1.506 -15.634 -5.074 1.00 0.00 C ATOM 50 C SER A 6 -2.406 -14.413 -5.241 1.00 0.00 C ATOM 51 O SER A 6 -2.583 -13.905 -6.348 1.00 0.00 O ATOM 52 CB SER A 6 -2.334 -16.830 -4.599 1.00 0.00 C ATOM 53 OG SER A 6 -2.828 -16.620 -3.288 1.00 0.00 O ATOM 0 H SER A 6 -0.559 -15.772 -3.209 1.00 0.00 H new ATOM 0 HA SER A 6 -1.060 -15.870 -6.040 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.167 -16.994 -5.283 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.722 -17.732 -4.620 1.00 0.00 H new ATOM 0 HG SER A 6 -3.355 -17.398 -3.009 1.00 0.00 H new ATOM 59 N GLY A 7 -2.972 -13.946 -4.132 1.00 0.00 N ATOM 60 CA GLY A 7 -3.847 -12.789 -4.176 1.00 0.00 C ATOM 61 C GLY A 7 -3.445 -11.721 -3.178 1.00 0.00 C ATOM 62 O GLY A 7 -2.813 -12.014 -2.163 1.00 0.00 O ATOM 0 H GLY A 7 -2.840 -14.348 -3.204 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.835 -12.366 -5.181 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.871 -13.104 -3.974 1.00 0.00 H new ATOM 66 N THR A 8 -3.812 -10.476 -3.467 1.00 0.00 N ATOM 67 CA THR A 8 -3.484 -9.360 -2.589 1.00 0.00 C ATOM 68 C THR A 8 -4.740 -8.615 -2.154 1.00 0.00 C ATOM 69 O THR A 8 -4.861 -8.201 -1.001 1.00 0.00 O ATOM 70 CB THR A 8 -2.525 -8.368 -3.275 1.00 0.00 C ATOM 71 OG1 THR A 8 -2.211 -7.293 -2.383 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.141 -7.813 -4.550 1.00 0.00 C ATOM 0 H THR A 8 -4.336 -10.216 -4.302 1.00 0.00 H new ATOM 0 HA THR A 8 -2.993 -9.782 -1.712 1.00 0.00 H new ATOM 0 HB THR A 8 -1.611 -8.902 -3.535 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.600 -6.668 -2.826 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.445 -7.115 -5.016 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.351 -8.631 -5.239 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.069 -7.294 -4.310 1.00 0.00 H new ATOM 80 N GLY A 9 -5.676 -8.447 -3.084 1.00 0.00 N ATOM 81 CA GLY A 9 -6.912 -7.752 -2.776 1.00 0.00 C ATOM 82 C GLY A 9 -7.671 -7.339 -4.022 1.00 0.00 C ATOM 83 O GLY A 9 -7.242 -7.623 -5.140 1.00 0.00 O ATOM 0 H GLY A 9 -5.600 -8.780 -4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.545 -8.396 -2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.689 -6.867 -2.180 1.00 0.00 H new ATOM 87 N GLU A 10 -8.802 -6.669 -3.829 1.00 0.00 N ATOM 88 CA GLU A 10 -9.623 -6.220 -4.947 1.00 0.00 C ATOM 89 C GLU A 10 -9.940 -4.732 -4.826 1.00 0.00 C ATOM 90 O GLU A 10 -11.087 -4.314 -4.990 1.00 0.00 O ATOM 91 CB GLU A 10 -10.923 -7.025 -5.011 1.00 0.00 C ATOM 92 CG GLU A 10 -10.707 -8.510 -5.253 1.00 0.00 C ATOM 93 CD GLU A 10 -11.924 -9.186 -5.852 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.210 -8.946 -7.044 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.592 -9.955 -5.129 1.00 0.00 O ATOM 0 H GLU A 10 -9.171 -6.425 -2.910 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.059 -6.381 -5.866 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.469 -6.893 -4.077 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.551 -6.623 -5.806 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.856 -8.646 -5.920 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.454 -8.995 -4.310 1.00 0.00 H new ATOM 102 N LYS A 11 -8.916 -3.936 -4.537 1.00 0.00 N ATOM 103 CA LYS A 11 -9.082 -2.495 -4.394 1.00 0.00 C ATOM 104 C LYS A 11 -9.132 -1.815 -5.759 1.00 0.00 C ATOM 105 O LYS A 11 -8.459 -2.222 -6.707 1.00 0.00 O ATOM 106 CB LYS A 11 -7.940 -1.909 -3.562 1.00 0.00 C ATOM 107 CG LYS A 11 -8.226 -1.883 -2.070 1.00 0.00 C ATOM 108 CD LYS A 11 -8.705 -3.235 -1.570 1.00 0.00 C ATOM 109 CE LYS A 11 -8.584 -3.346 -0.058 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.344 -4.749 0.378 1.00 0.00 N ATOM 0 H LYS A 11 -7.961 -4.266 -4.397 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.027 -2.313 -3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.036 -2.491 -3.740 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.737 -0.894 -3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.324 -1.594 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.981 -1.127 -1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.743 -3.386 -1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.122 -4.026 -2.042 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.767 -2.713 0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.496 -2.972 0.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.267 -4.782 1.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.136 -5.349 0.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.461 -5.098 -0.046 1.00 0.00 H new ATOM 124 N PRO A 12 -9.945 -0.753 -5.863 1.00 0.00 N ATOM 125 CA PRO A 12 -10.099 0.007 -7.107 1.00 0.00 C ATOM 126 C PRO A 12 -8.849 0.807 -7.456 1.00 0.00 C ATOM 127 O PRO A 12 -8.619 1.141 -8.619 1.00 0.00 O ATOM 128 CB PRO A 12 -11.269 0.947 -6.805 1.00 0.00 C ATOM 129 CG PRO A 12 -11.259 1.101 -5.324 1.00 0.00 C ATOM 130 CD PRO A 12 -10.776 -0.213 -4.774 1.00 0.00 C ATOM 0 HA PRO A 12 -10.268 -0.644 -7.965 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.143 1.908 -7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.213 0.528 -7.153 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.602 1.916 -5.021 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.255 1.338 -4.950 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.200 -0.078 -3.858 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.606 -0.878 -4.534 1.00 0.00 H new ATOM 138 N TYR A 13 -8.045 1.111 -6.444 1.00 0.00 N ATOM 139 CA TYR A 13 -6.819 1.874 -6.644 1.00 0.00 C ATOM 140 C TYR A 13 -5.614 1.125 -6.085 1.00 0.00 C ATOM 141 O TYR A 13 -5.532 0.866 -4.884 1.00 0.00 O ATOM 142 CB TYR A 13 -6.934 3.247 -5.979 1.00 0.00 C ATOM 143 CG TYR A 13 -8.221 3.971 -6.302 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.364 4.678 -7.490 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.294 3.948 -5.420 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.538 5.341 -7.789 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.473 4.607 -5.712 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.590 5.303 -6.897 1.00 0.00 C ATOM 149 OH TYR A 13 -11.762 5.961 -7.192 1.00 0.00 O ATOM 0 H TYR A 13 -8.220 0.841 -5.476 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.675 2.008 -7.716 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.857 3.126 -4.899 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.092 3.864 -6.291 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.543 4.709 -8.191 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.205 3.406 -4.490 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.632 5.886 -8.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.298 4.577 -5.016 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.402 5.834 -6.461 1.00 0.00 H new ATOM 159 N ILE A 14 -4.680 0.780 -6.965 1.00 0.00 N ATOM 160 CA ILE A 14 -3.477 0.062 -6.560 1.00 0.00 C ATOM 161 C ILE A 14 -2.220 0.797 -7.012 1.00 0.00 C ATOM 162 O ILE A 14 -2.132 1.258 -8.151 1.00 0.00 O ATOM 163 CB ILE A 14 -3.456 -1.367 -7.132 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.669 -2.157 -6.635 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.164 -2.073 -6.747 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.049 -3.311 -7.536 1.00 0.00 C ATOM 0 H ILE A 14 -4.733 0.986 -7.963 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.492 0.009 -5.471 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.505 -1.308 -8.219 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.459 -2.540 -5.637 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.520 -1.482 -6.544 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.164 -3.082 -7.159 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.314 -1.519 -7.145 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.087 -2.124 -5.661 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.916 -3.826 -7.122 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.291 -2.933 -8.529 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.214 -4.008 -7.607 1.00 0.00 H new ATOM 178 N CYS A 15 -1.247 0.903 -6.113 1.00 0.00 N ATOM 179 CA CYS A 15 0.007 1.580 -6.418 1.00 0.00 C ATOM 180 C CYS A 15 0.925 0.681 -7.241 1.00 0.00 C ATOM 181 O CYS A 15 1.458 -0.307 -6.737 1.00 0.00 O ATOM 182 CB CYS A 15 0.711 2.000 -5.126 1.00 0.00 C ATOM 183 SG CYS A 15 2.219 2.989 -5.389 1.00 0.00 S ATOM 0 H CYS A 15 -1.304 0.528 -5.166 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.223 2.469 -7.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.014 2.574 -4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.970 1.106 -4.559 1.00 0.00 H new ATOM 188 N ALA A 16 1.104 1.031 -8.511 1.00 0.00 N ATOM 189 CA ALA A 16 1.958 0.258 -9.403 1.00 0.00 C ATOM 190 C ALA A 16 3.420 0.347 -8.978 1.00 0.00 C ATOM 191 O ALA A 16 4.182 -0.604 -9.141 1.00 0.00 O ATOM 192 CB ALA A 16 1.794 0.737 -10.838 1.00 0.00 C ATOM 0 H ALA A 16 0.669 1.845 -8.945 1.00 0.00 H new ATOM 0 HA ALA A 16 1.652 -0.786 -9.343 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.438 0.150 -11.493 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.756 0.615 -11.146 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.071 1.789 -10.904 1.00 0.00 H new ATOM 198 N GLU A 17 3.804 1.498 -8.433 1.00 0.00 N ATOM 199 CA GLU A 17 5.175 1.710 -7.986 1.00 0.00 C ATOM 200 C GLU A 17 5.638 0.568 -7.086 1.00 0.00 C ATOM 201 O GLU A 17 6.652 -0.077 -7.353 1.00 0.00 O ATOM 202 CB GLU A 17 5.291 3.041 -7.240 1.00 0.00 C ATOM 203 CG GLU A 17 4.875 4.243 -8.071 1.00 0.00 C ATOM 204 CD GLU A 17 5.990 4.747 -8.967 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.591 3.922 -9.687 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.262 5.966 -8.948 1.00 0.00 O ATOM 0 H GLU A 17 3.185 2.296 -8.291 1.00 0.00 H new ATOM 0 HA GLU A 17 5.817 1.737 -8.867 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.674 3.000 -6.342 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.322 3.176 -6.912 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.014 3.976 -8.684 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.556 5.046 -7.407 1.00 0.00 H new ATOM 213 N CYS A 18 4.887 0.325 -6.016 1.00 0.00 N ATOM 214 CA CYS A 18 5.218 -0.738 -5.075 1.00 0.00 C ATOM 215 C CYS A 18 4.253 -1.911 -5.217 1.00 0.00 C ATOM 216 O CYS A 18 4.668 -3.068 -5.263 1.00 0.00 O ATOM 217 CB CYS A 18 5.184 -0.206 -3.641 1.00 0.00 C ATOM 218 SG CYS A 18 3.595 0.545 -3.164 1.00 0.00 S ATOM 0 H CYS A 18 4.045 0.850 -5.780 1.00 0.00 H new ATOM 0 HA CYS A 18 6.224 -1.090 -5.302 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.407 -1.024 -2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.974 0.535 -3.521 1.00 0.00 H new ATOM 223 N GLY A 19 2.962 -1.603 -5.287 1.00 0.00 N ATOM 224 CA GLY A 19 1.957 -2.642 -5.423 1.00 0.00 C ATOM 225 C GLY A 19 0.995 -2.676 -4.253 1.00 0.00 C ATOM 226 O GLY A 19 0.341 -3.689 -4.005 1.00 0.00 O ATOM 0 H GLY A 19 2.594 -0.653 -5.252 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.397 -2.483 -6.345 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.450 -3.610 -5.512 1.00 0.00 H new ATOM 230 N LYS A 20 0.909 -1.565 -3.528 1.00 0.00 N ATOM 231 CA LYS A 20 0.021 -1.471 -2.375 1.00 0.00 C ATOM 232 C LYS A 20 -1.426 -1.279 -2.818 1.00 0.00 C ATOM 233 O LYS A 20 -1.703 -0.545 -3.767 1.00 0.00 O ATOM 234 CB LYS A 20 0.446 -0.311 -1.471 1.00 0.00 C ATOM 235 CG LYS A 20 1.483 -0.700 -0.431 1.00 0.00 C ATOM 236 CD LYS A 20 2.192 0.520 0.133 1.00 0.00 C ATOM 237 CE LYS A 20 3.615 0.190 0.558 1.00 0.00 C ATOM 238 NZ LYS A 20 3.648 -0.600 1.819 1.00 0.00 N ATOM 0 H LYS A 20 1.443 -0.717 -3.719 1.00 0.00 H new ATOM 0 HA LYS A 20 0.092 -2.404 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.847 0.492 -2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.434 0.085 -0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.000 -1.248 0.378 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.215 -1.372 -0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.209 1.311 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.635 0.903 0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.110 -0.371 -0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.177 1.114 0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.635 -0.805 2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.198 -0.055 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.134 -1.493 1.682 1.00 0.00 H new ATOM 252 N ALA A 21 -2.345 -1.942 -2.124 1.00 0.00 N ATOM 253 CA ALA A 21 -3.764 -1.841 -2.444 1.00 0.00 C ATOM 254 C ALA A 21 -4.432 -0.736 -1.634 1.00 0.00 C ATOM 255 O ALA A 21 -4.455 -0.782 -0.403 1.00 0.00 O ATOM 256 CB ALA A 21 -4.457 -3.173 -2.197 1.00 0.00 C ATOM 0 H ALA A 21 -2.133 -2.555 -1.337 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.856 -1.587 -3.500 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.516 -3.083 -2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.005 -3.940 -2.825 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.348 -3.451 -1.149 1.00 0.00 H new ATOM 262 N PHE A 22 -4.975 0.257 -2.330 1.00 0.00 N ATOM 263 CA PHE A 22 -5.643 1.375 -1.675 1.00 0.00 C ATOM 264 C PHE A 22 -7.087 1.501 -2.151 1.00 0.00 C ATOM 265 O PHE A 22 -7.394 1.248 -3.317 1.00 0.00 O ATOM 266 CB PHE A 22 -4.889 2.678 -1.947 1.00 0.00 C ATOM 267 CG PHE A 22 -3.474 2.668 -1.443 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.203 2.846 -0.096 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.415 2.482 -2.317 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.902 2.837 0.371 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.112 2.471 -1.856 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.855 2.650 -0.510 1.00 0.00 C ATOM 0 H PHE A 22 -4.965 0.310 -3.349 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.648 1.184 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.883 2.867 -3.020 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.427 3.504 -1.481 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.018 2.994 0.597 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.610 2.344 -3.370 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.705 2.976 1.424 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.295 2.323 -2.547 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.162 2.644 -0.148 1.00 0.00 H new ATOM 282 N THR A 23 -7.973 1.894 -1.240 1.00 0.00 N ATOM 283 CA THR A 23 -9.385 2.052 -1.565 1.00 0.00 C ATOM 284 C THR A 23 -9.724 3.512 -1.844 1.00 0.00 C ATOM 285 O THR A 23 -10.535 3.814 -2.719 1.00 0.00 O ATOM 286 CB THR A 23 -10.284 1.535 -0.427 1.00 0.00 C ATOM 287 OG1 THR A 23 -11.659 1.596 -0.823 1.00 0.00 O ATOM 288 CG2 THR A 23 -10.080 2.355 0.839 1.00 0.00 C ATOM 0 H THR A 23 -7.737 2.109 -0.271 1.00 0.00 H new ATOM 0 HA THR A 23 -9.572 1.461 -2.462 1.00 0.00 H new ATOM 0 HB THR A 23 -10.011 0.500 -0.220 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.224 1.264 -0.095 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.726 1.971 1.629 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.039 2.284 1.155 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.329 3.398 0.641 1.00 0.00 H new ATOM 296 N ILE A 24 -9.099 4.413 -1.094 1.00 0.00 N ATOM 297 CA ILE A 24 -9.335 5.842 -1.262 1.00 0.00 C ATOM 298 C ILE A 24 -8.383 6.438 -2.294 1.00 0.00 C ATOM 299 O ILE A 24 -7.187 6.579 -2.042 1.00 0.00 O ATOM 300 CB ILE A 24 -9.171 6.600 0.068 1.00 0.00 C ATOM 301 CG1 ILE A 24 -9.927 5.880 1.187 1.00 0.00 C ATOM 302 CG2 ILE A 24 -9.663 8.033 -0.075 1.00 0.00 C ATOM 303 CD1 ILE A 24 -9.738 6.512 2.548 1.00 0.00 C ATOM 0 H ILE A 24 -8.426 4.179 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.362 5.954 -1.610 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.113 6.624 0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.990 5.867 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.596 4.842 1.228 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.541 8.556 0.873 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.085 8.541 -0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.717 8.030 -0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.302 5.950 3.292 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.680 6.501 2.810 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -10.095 7.542 2.524 1.00 0.00 H new ATOM 315 N ARG A 25 -8.924 6.789 -3.457 1.00 0.00 N ATOM 316 CA ARG A 25 -8.124 7.371 -4.527 1.00 0.00 C ATOM 317 C ARG A 25 -7.074 8.324 -3.964 1.00 0.00 C ATOM 318 O ARG A 25 -5.943 8.374 -4.449 1.00 0.00 O ATOM 319 CB ARG A 25 -9.022 8.112 -5.519 1.00 0.00 C ATOM 320 CG ARG A 25 -9.690 9.345 -4.932 1.00 0.00 C ATOM 321 CD ARG A 25 -10.744 9.909 -5.871 1.00 0.00 C ATOM 322 NE ARG A 25 -10.149 10.647 -6.982 1.00 0.00 N ATOM 323 CZ ARG A 25 -10.808 10.965 -8.091 1.00 0.00 C ATOM 324 NH1 ARG A 25 -12.078 10.611 -8.235 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.197 11.638 -9.057 1.00 0.00 N ATOM 0 H ARG A 25 -9.913 6.680 -3.681 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.613 6.561 -5.046 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.428 8.408 -6.383 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.791 7.429 -5.880 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.151 9.091 -3.977 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.937 10.106 -4.730 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.354 9.095 -6.262 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.411 10.568 -5.314 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.174 10.934 -6.902 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.550 10.094 -7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.582 10.856 -9.087 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.220 11.912 -8.949 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.704 11.882 -9.908 1.00 0.00 H new ATOM 339 N SER A 26 -7.456 9.079 -2.939 1.00 0.00 N ATOM 340 CA SER A 26 -6.550 10.034 -2.313 1.00 0.00 C ATOM 341 C SER A 26 -5.424 9.313 -1.578 1.00 0.00 C ATOM 342 O SER A 26 -4.251 9.647 -1.735 1.00 0.00 O ATOM 343 CB SER A 26 -7.315 10.934 -1.341 1.00 0.00 C ATOM 344 OG SER A 26 -7.888 12.041 -2.014 1.00 0.00 O ATOM 0 H SER A 26 -8.387 9.048 -2.524 1.00 0.00 H new ATOM 0 HA SER A 26 -6.112 10.650 -3.098 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.099 10.359 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.641 11.288 -0.561 1.00 0.00 H new ATOM 0 HG SER A 26 -8.373 12.600 -1.371 1.00 0.00 H new ATOM 350 N ASN A 27 -5.792 8.320 -0.774 1.00 0.00 N ATOM 351 CA ASN A 27 -4.814 7.551 -0.013 1.00 0.00 C ATOM 352 C ASN A 27 -3.643 7.133 -0.898 1.00 0.00 C ATOM 353 O ASN A 27 -2.503 7.047 -0.438 1.00 0.00 O ATOM 354 CB ASN A 27 -5.472 6.312 0.598 1.00 0.00 C ATOM 355 CG ASN A 27 -6.184 6.620 1.902 1.00 0.00 C ATOM 356 OD1 ASN A 27 -6.768 7.692 2.065 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.138 5.679 2.837 1.00 0.00 N ATOM 0 H ASN A 27 -6.760 8.029 -0.633 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.434 8.185 0.788 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.185 5.895 -0.113 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.713 5.549 0.773 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.598 5.829 3.735 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.642 4.806 2.658 1.00 0.00 H new ATOM 364 N LEU A 28 -3.931 6.875 -2.168 1.00 0.00 N ATOM 365 CA LEU A 28 -2.902 6.467 -3.119 1.00 0.00 C ATOM 366 C LEU A 28 -2.089 7.668 -3.590 1.00 0.00 C ATOM 367 O LEU A 28 -0.877 7.571 -3.785 1.00 0.00 O ATOM 368 CB LEU A 28 -3.539 5.765 -4.320 1.00 0.00 C ATOM 369 CG LEU A 28 -2.620 5.514 -5.515 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.542 4.502 -5.157 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.424 5.037 -6.716 1.00 0.00 C ATOM 0 H LEU A 28 -4.869 6.941 -2.564 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.230 5.773 -2.614 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.938 4.807 -3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.386 6.362 -4.658 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.134 6.454 -5.778 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.897 4.336 -6.020 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.946 4.883 -4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.009 3.561 -4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.753 4.863 -7.557 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.938 4.109 -6.464 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.158 5.796 -6.988 1.00 0.00 H new ATOM 383 N ILE A 29 -2.763 8.799 -3.768 1.00 0.00 N ATOM 384 CA ILE A 29 -2.101 10.020 -4.212 1.00 0.00 C ATOM 385 C ILE A 29 -1.079 10.497 -3.186 1.00 0.00 C ATOM 386 O ILE A 29 0.095 10.684 -3.503 1.00 0.00 O ATOM 387 CB ILE A 29 -3.117 11.149 -4.470 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.143 10.711 -5.518 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.401 12.413 -4.919 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.424 11.514 -5.481 1.00 0.00 C ATOM 0 H ILE A 29 -3.766 8.896 -3.612 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.591 9.780 -5.145 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.644 11.364 -3.540 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.698 10.798 -6.509 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.379 9.658 -5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.132 13.201 -5.097 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.705 12.732 -4.143 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.852 12.213 -5.839 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.105 11.149 -6.250 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.892 11.408 -4.502 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.200 12.565 -5.664 1.00 0.00 H new ATOM 402 N LYS A 30 -1.533 10.689 -1.952 1.00 0.00 N ATOM 403 CA LYS A 30 -0.659 11.140 -0.876 1.00 0.00 C ATOM 404 C LYS A 30 0.537 10.207 -0.719 1.00 0.00 C ATOM 405 O LYS A 30 1.602 10.619 -0.258 1.00 0.00 O ATOM 406 CB LYS A 30 -1.435 11.218 0.441 1.00 0.00 C ATOM 407 CG LYS A 30 -2.225 9.960 0.756 1.00 0.00 C ATOM 408 CD LYS A 30 -1.405 8.978 1.577 1.00 0.00 C ATOM 409 CE LYS A 30 -1.468 9.303 3.061 1.00 0.00 C ATOM 410 NZ LYS A 30 -0.576 10.440 3.419 1.00 0.00 N ATOM 0 H LYS A 30 -2.502 10.539 -1.672 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.291 12.133 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.736 11.411 1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.119 12.066 0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.131 10.225 1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.540 9.485 -0.173 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.773 7.966 1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.368 9.000 1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.494 9.546 3.336 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.184 8.423 3.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.271 10.344 4.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.258 10.436 2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.091 11.336 3.301 1.00 0.00 H new ATOM 424 N HIS A 31 0.355 8.949 -1.106 1.00 0.00 N ATOM 425 CA HIS A 31 1.421 7.957 -1.010 1.00 0.00 C ATOM 426 C HIS A 31 2.513 8.233 -2.039 1.00 0.00 C ATOM 427 O HIS A 31 3.699 8.236 -1.712 1.00 0.00 O ATOM 428 CB HIS A 31 0.857 6.550 -1.212 1.00 0.00 C ATOM 429 CG HIS A 31 1.912 5.496 -1.346 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.729 5.112 -0.304 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.281 4.742 -2.409 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.556 4.169 -0.720 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.304 3.926 -1.994 1.00 0.00 N ATOM 0 H HIS A 31 -0.520 8.592 -1.489 1.00 0.00 H new ATOM 0 HA HIS A 31 1.859 8.025 -0.014 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.212 6.302 -0.369 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.232 6.543 -2.105 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.700 5.496 0.641 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.851 4.776 -3.399 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.310 3.680 -0.121 1.00 0.00 H new ATOM 441 N GLN A 32 2.104 8.463 -3.283 1.00 0.00 N ATOM 442 CA GLN A 32 3.049 8.737 -4.359 1.00 0.00 C ATOM 443 C GLN A 32 4.194 9.616 -3.866 1.00 0.00 C ATOM 444 O GLN A 32 5.297 9.582 -4.413 1.00 0.00 O ATOM 445 CB GLN A 32 2.337 9.416 -5.530 1.00 0.00 C ATOM 446 CG GLN A 32 1.485 8.466 -6.357 1.00 0.00 C ATOM 447 CD GLN A 32 0.606 9.191 -7.357 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.053 10.112 -8.041 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.653 8.777 -7.447 1.00 0.00 N ATOM 0 H GLN A 32 1.125 8.465 -3.570 1.00 0.00 H new ATOM 0 HA GLN A 32 3.463 7.787 -4.696 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.705 10.216 -5.145 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.081 9.880 -6.177 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.135 7.770 -6.888 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.858 7.873 -5.691 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.981 8.010 -6.860 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.292 9.226 -8.103 1.00 0.00 H new ATOM 458 N LYS A 33 3.925 10.404 -2.831 1.00 0.00 N ATOM 459 CA LYS A 33 4.933 11.292 -2.263 1.00 0.00 C ATOM 460 C LYS A 33 6.166 10.508 -1.826 1.00 0.00 C ATOM 461 O LYS A 33 7.293 10.860 -2.176 1.00 0.00 O ATOM 462 CB LYS A 33 4.354 12.058 -1.071 1.00 0.00 C ATOM 463 CG LYS A 33 3.656 13.350 -1.459 1.00 0.00 C ATOM 464 CD LYS A 33 3.616 14.332 -0.300 1.00 0.00 C ATOM 465 CE LYS A 33 2.944 13.725 0.922 1.00 0.00 C ATOM 466 NZ LYS A 33 3.022 14.628 2.104 1.00 0.00 N ATOM 0 H LYS A 33 3.017 10.446 -2.368 1.00 0.00 H new ATOM 0 HA LYS A 33 5.231 12.002 -3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.646 11.416 -0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.158 12.285 -0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.173 13.804 -2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.640 13.131 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.631 14.637 -0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.080 15.232 -0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.899 13.514 0.695 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.417 12.772 1.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.553 14.178 2.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.019 14.809 2.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.548 15.528 1.885 1.00 0.00 H new ATOM 480 N ILE A 34 5.944 9.444 -1.062 1.00 0.00 N ATOM 481 CA ILE A 34 7.038 8.609 -0.580 1.00 0.00 C ATOM 482 C ILE A 34 7.773 7.944 -1.739 1.00 0.00 C ATOM 483 O ILE A 34 8.911 7.497 -1.591 1.00 0.00 O ATOM 484 CB ILE A 34 6.532 7.521 0.385 1.00 0.00 C ATOM 485 CG1 ILE A 34 5.804 6.420 -0.389 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.617 8.129 1.437 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.711 5.295 -0.837 1.00 0.00 C ATOM 0 H ILE A 34 5.017 9.140 -0.763 1.00 0.00 H new ATOM 0 HA ILE A 34 7.725 9.265 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 34 7.390 7.078 0.890 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.012 6.010 0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.324 6.859 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.268 7.347 2.111 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.165 8.880 2.006 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.761 8.596 0.949 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.127 4.551 -1.379 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.488 5.692 -1.490 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.172 4.830 0.035 1.00 0.00 H new ATOM 499 N HIS A 35 7.115 7.883 -2.892 1.00 0.00 N ATOM 500 CA HIS A 35 7.707 7.274 -4.078 1.00 0.00 C ATOM 501 C HIS A 35 8.503 8.302 -4.877 1.00 0.00 C ATOM 502 O HIS A 35 9.464 7.960 -5.567 1.00 0.00 O ATOM 503 CB HIS A 35 6.619 6.658 -4.958 1.00 0.00 C ATOM 504 CG HIS A 35 6.318 5.229 -4.626 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.294 4.263 -4.504 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.141 4.605 -4.388 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.730 3.105 -4.207 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.424 3.286 -4.131 1.00 0.00 N ATOM 0 H HIS A 35 6.172 8.247 -3.031 1.00 0.00 H new ATOM 0 HA HIS A 35 8.388 6.488 -3.751 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.706 7.246 -4.858 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.927 6.723 -6.002 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.295 4.418 -4.624 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.161 5.060 -4.398 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.249 2.170 -4.053 1.00 0.00 H new ATOM 516 N THR A 36 8.096 9.564 -4.780 1.00 0.00 N ATOM 517 CA THR A 36 8.769 10.641 -5.494 1.00 0.00 C ATOM 518 C THR A 36 9.947 11.182 -4.692 1.00 0.00 C ATOM 519 O THR A 36 10.154 12.393 -4.612 1.00 0.00 O ATOM 520 CB THR A 36 7.801 11.798 -5.807 1.00 0.00 C ATOM 521 OG1 THR A 36 7.235 12.305 -4.593 1.00 0.00 O ATOM 522 CG2 THR A 36 6.689 11.338 -6.737 1.00 0.00 C ATOM 0 H THR A 36 7.303 9.865 -4.213 1.00 0.00 H new ATOM 0 HA THR A 36 9.134 10.219 -6.430 1.00 0.00 H new ATOM 0 HB THR A 36 8.364 12.588 -6.303 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.497 11.729 -3.845 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.019 12.172 -6.943 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.121 10.980 -7.672 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.129 10.531 -6.264 1.00 0.00 H new ATOM 530 N LYS A 37 10.717 10.276 -4.098 1.00 0.00 N ATOM 531 CA LYS A 37 11.877 10.661 -3.303 1.00 0.00 C ATOM 532 C LYS A 37 12.888 9.522 -3.229 1.00 0.00 C ATOM 533 O LYS A 37 12.673 8.535 -2.526 1.00 0.00 O ATOM 534 CB LYS A 37 11.442 11.064 -1.892 1.00 0.00 C ATOM 535 CG LYS A 37 10.759 12.419 -1.829 1.00 0.00 C ATOM 536 CD LYS A 37 10.830 13.015 -0.433 1.00 0.00 C ATOM 537 CE LYS A 37 10.483 14.496 -0.442 1.00 0.00 C ATOM 538 NZ LYS A 37 11.459 15.290 -1.240 1.00 0.00 N ATOM 0 H LYS A 37 10.558 9.270 -4.152 1.00 0.00 H new ATOM 0 HA LYS A 37 12.352 11.514 -3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.764 10.306 -1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 37 12.316 11.077 -1.241 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.230 13.098 -2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.716 12.316 -2.129 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.144 12.483 0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.832 12.877 -0.028 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.482 14.632 -0.852 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.461 14.870 0.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.429 16.284 -0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.417 14.912 -1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.214 15.229 -2.249 1.00 0.00 H new ATOM 552 N GLN A 38 13.990 9.667 -3.957 1.00 0.00 N ATOM 553 CA GLN A 38 15.035 8.649 -3.972 1.00 0.00 C ATOM 554 C GLN A 38 15.195 8.013 -2.595 1.00 0.00 C ATOM 555 O GLN A 38 15.880 8.552 -1.726 1.00 0.00 O ATOM 556 CB GLN A 38 16.363 9.258 -4.423 1.00 0.00 C ATOM 557 CG GLN A 38 16.535 9.295 -5.933 1.00 0.00 C ATOM 558 CD GLN A 38 17.956 9.617 -6.351 1.00 0.00 C ATOM 559 OE1 GLN A 38 18.895 8.902 -6.002 1.00 0.00 O ATOM 560 NE2 GLN A 38 18.121 10.698 -7.105 1.00 0.00 N ATOM 0 H GLN A 38 14.183 10.479 -4.544 1.00 0.00 H new ATOM 0 HA GLN A 38 14.741 7.873 -4.679 1.00 0.00 H new ATOM 0 HB2 GLN A 38 16.439 10.273 -4.032 1.00 0.00 H new ATOM 0 HB3 GLN A 38 17.182 8.686 -3.986 1.00 0.00 H new ATOM 0 HG2 GLN A 38 16.247 8.331 -6.351 1.00 0.00 H new ATOM 0 HG3 GLN A 38 15.859 10.040 -6.354 1.00 0.00 H new ATOM 0 HE21 GLN A 38 17.314 11.262 -7.371 1.00 0.00 H new ATOM 0 HE22 GLN A 38 19.055 10.964 -7.418 1.00 0.00 H new ATOM 569 N LYS A 39 14.558 6.862 -2.403 1.00 0.00 N ATOM 570 CA LYS A 39 14.630 6.151 -1.132 1.00 0.00 C ATOM 571 C LYS A 39 15.998 5.502 -0.948 1.00 0.00 C ATOM 572 O LYS A 39 16.677 5.145 -1.911 1.00 0.00 O ATOM 573 CB LYS A 39 13.534 5.085 -1.059 1.00 0.00 C ATOM 574 CG LYS A 39 13.772 3.903 -1.983 1.00 0.00 C ATOM 575 CD LYS A 39 13.362 4.220 -3.411 1.00 0.00 C ATOM 576 CE LYS A 39 12.942 2.966 -4.162 1.00 0.00 C ATOM 577 NZ LYS A 39 12.011 3.275 -5.282 1.00 0.00 N ATOM 0 H LYS A 39 13.986 6.402 -3.112 1.00 0.00 H new ATOM 0 HA LYS A 39 14.480 6.874 -0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.458 4.724 -0.033 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.577 5.543 -1.308 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.826 3.628 -1.959 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.209 3.041 -1.625 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.539 4.934 -3.404 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.193 4.696 -3.932 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.827 2.464 -4.553 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.462 2.273 -3.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.749 2.394 -5.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.155 3.731 -4.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.478 3.916 -5.955 1.00 0.00 H new ATOM 591 N PRO A 40 16.414 5.344 0.317 1.00 0.00 N ATOM 592 CA PRO A 40 17.703 4.736 0.656 1.00 0.00 C ATOM 593 C PRO A 40 17.736 3.241 0.356 1.00 0.00 C ATOM 594 O PRO A 40 18.702 2.735 -0.215 1.00 0.00 O ATOM 595 CB PRO A 40 17.826 4.981 2.162 1.00 0.00 C ATOM 596 CG PRO A 40 16.421 5.110 2.641 1.00 0.00 C ATOM 597 CD PRO A 40 15.656 5.747 1.514 1.00 0.00 C ATOM 0 HA PRO A 40 18.520 5.161 0.073 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.339 4.156 2.657 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.400 5.884 2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.004 4.135 2.894 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.370 5.722 3.542 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.626 5.392 1.476 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.616 6.831 1.618 1.00 0.00 H new ATOM 605 N SER A 41 16.676 2.541 0.744 1.00 0.00 N ATOM 606 CA SER A 41 16.585 1.103 0.518 1.00 0.00 C ATOM 607 C SER A 41 15.386 0.766 -0.363 1.00 0.00 C ATOM 608 O SER A 41 14.281 1.260 -0.143 1.00 0.00 O ATOM 609 CB SER A 41 16.476 0.362 1.852 1.00 0.00 C ATOM 610 OG SER A 41 15.305 0.743 2.554 1.00 0.00 O ATOM 0 H SER A 41 15.868 2.946 1.216 1.00 0.00 H new ATOM 0 HA SER A 41 17.492 0.783 0.005 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.463 -0.713 1.674 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.354 0.574 2.462 1.00 0.00 H new ATOM 0 HG SER A 41 14.602 0.981 1.914 1.00 0.00 H new ATOM 616 N GLY A 42 15.613 -0.081 -1.362 1.00 0.00 N ATOM 617 CA GLY A 42 14.543 -0.471 -2.262 1.00 0.00 C ATOM 618 C GLY A 42 14.552 -1.956 -2.565 1.00 0.00 C ATOM 619 O GLY A 42 15.605 -2.592 -2.630 1.00 0.00 O ATOM 0 H GLY A 42 16.519 -0.504 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.584 -0.199 -1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.635 0.087 -3.194 1.00 0.00 H new ATOM 623 N PRO A 43 13.356 -2.533 -2.753 1.00 0.00 N ATOM 624 CA PRO A 43 13.204 -3.960 -3.052 1.00 0.00 C ATOM 625 C PRO A 43 13.705 -4.317 -4.448 1.00 0.00 C ATOM 626 O PRO A 43 13.342 -3.673 -5.432 1.00 0.00 O ATOM 627 CB PRO A 43 11.693 -4.183 -2.954 1.00 0.00 C ATOM 628 CG PRO A 43 11.093 -2.849 -3.237 1.00 0.00 C ATOM 629 CD PRO A 43 12.060 -1.836 -2.690 1.00 0.00 C ATOM 0 HA PRO A 43 13.786 -4.583 -2.373 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.356 -4.929 -3.673 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.409 -4.543 -1.965 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.943 -2.707 -4.307 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.116 -2.752 -2.763 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.065 -0.923 -3.286 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.807 -1.549 -1.669 1.00 0.00 H new ATOM 637 N SER A 44 14.542 -5.346 -4.525 1.00 0.00 N ATOM 638 CA SER A 44 15.097 -5.787 -5.800 1.00 0.00 C ATOM 639 C SER A 44 14.053 -6.546 -6.613 1.00 0.00 C ATOM 640 O SER A 44 13.782 -6.209 -7.765 1.00 0.00 O ATOM 641 CB SER A 44 16.323 -6.672 -5.569 1.00 0.00 C ATOM 642 OG SER A 44 16.026 -7.730 -4.674 1.00 0.00 O ATOM 0 H SER A 44 14.851 -5.890 -3.720 1.00 0.00 H new ATOM 0 HA SER A 44 15.398 -4.903 -6.362 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.665 -7.081 -6.520 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.139 -6.071 -5.169 1.00 0.00 H new ATOM 0 HG SER A 44 16.825 -8.282 -4.544 1.00 0.00 H new ATOM 648 N SER A 45 13.470 -7.574 -6.003 1.00 0.00 N ATOM 649 CA SER A 45 12.459 -8.385 -6.671 1.00 0.00 C ATOM 650 C SER A 45 11.551 -7.517 -7.538 1.00 0.00 C ATOM 651 O SER A 45 10.960 -6.549 -7.062 1.00 0.00 O ATOM 652 CB SER A 45 11.622 -9.145 -5.640 1.00 0.00 C ATOM 653 OG SER A 45 10.710 -8.280 -4.985 1.00 0.00 O ATOM 0 H SER A 45 13.681 -7.864 -5.048 1.00 0.00 H new ATOM 0 HA SER A 45 12.970 -9.101 -7.314 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.075 -9.949 -6.132 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.279 -9.610 -4.905 1.00 0.00 H new ATOM 0 HG SER A 45 10.596 -7.463 -5.514 1.00 0.00 H new ATOM 659 N GLY A 46 11.448 -7.871 -8.815 1.00 0.00 N ATOM 660 CA GLY A 46 10.612 -7.115 -9.729 1.00 0.00 C ATOM 661 C GLY A 46 11.108 -7.184 -11.160 1.00 0.00 C ATOM 662 O GLY A 46 11.555 -8.246 -11.589 1.00 0.00 O ATOM 0 H GLY A 46 11.928 -8.668 -9.233 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.592 -7.496 -9.683 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.579 -6.074 -9.409 1.00 0.00 H new TER 666 GLY A 46 HETATM 667 ZN ZN A 201 3.505 2.708 -3.503 1.00 0.00 ZN