USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 CYS SG : rot -115:sc= 0.678 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -4.39! C(o=-7.4!,f=-7.5!) USER MOD Set 1.3: A 30 CYS SG : rot -77:sc= -3.72! USER MOD Single : A 4 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.0047) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.657 USER MOD Single : A 11 THR OG1 : rot 92:sc= 0.671 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 177:sc=0.000966 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.217 X(o=-0.22,f=-0.33) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 0.543 -2.930 -3.622 1.00 10.00 N ATOM 31 CA ALA A 3 0.299 -2.893 -5.052 1.00 10.00 C ATOM 32 C ALA A 3 1.551 -3.102 -5.888 1.00 10.00 C ATOM 33 O ALA A 3 1.516 -3.960 -6.747 1.00 10.00 O ATOM 34 CB ALA A 3 -0.311 -1.554 -5.448 1.00 10.00 C ATOM 0 HA ALA A 3 -0.383 -3.719 -5.254 1.00 10.00 H new ATOM 0 HB1 ALA A 3 -0.489 -1.539 -6.523 1.00 10.00 H new ATOM 0 HB2 ALA A 3 -1.255 -1.415 -4.922 1.00 10.00 H new ATOM 0 HB3 ALA A 3 0.375 -0.749 -5.183 1.00 10.00 H new ATOM 40 N GLN A 4 2.645 -2.373 -5.619 1.00 10.00 N ATOM 41 CA GLN A 4 3.948 -2.587 -6.265 1.00 10.00 C ATOM 42 C GLN A 4 4.396 -4.053 -6.295 1.00 10.00 C ATOM 43 O GLN A 4 4.992 -4.502 -7.266 1.00 10.00 O ATOM 44 CB GLN A 4 5.023 -1.747 -5.553 1.00 10.00 C ATOM 45 CG GLN A 4 4.982 -0.275 -5.976 1.00 10.00 C ATOM 46 CD GLN A 4 5.610 -0.081 -7.352 1.00 10.00 C ATOM 47 OE1 GLN A 4 6.791 0.167 -7.505 1.00 10.00 O ATOM 48 NE2 GLN A 4 4.835 -0.201 -8.405 1.00 10.00 N ATOM 0 H GLN A 4 2.649 -1.611 -4.941 1.00 10.00 H new ATOM 0 HA GLN A 4 3.825 -2.276 -7.302 1.00 10.00 H new ATOM 0 HB2 GLN A 4 4.881 -1.817 -4.475 1.00 10.00 H new ATOM 0 HB3 GLN A 4 6.008 -2.159 -5.773 1.00 10.00 H new ATOM 0 HG2 GLN A 4 3.949 0.073 -5.992 1.00 10.00 H new ATOM 0 HG3 GLN A 4 5.512 0.332 -5.242 1.00 10.00 H new ATOM 0 HE21 GLN A 4 3.843 -0.409 -8.287 1.00 10.00 H new ATOM 0 HE22 GLN A 4 5.225 -0.086 -9.341 1.00 10.00 H new ATOM 57 N PHE A 5 4.025 -4.816 -5.271 1.00 10.00 N ATOM 58 CA PHE A 5 4.192 -6.256 -5.190 1.00 10.00 C ATOM 59 C PHE A 5 3.029 -7.028 -5.804 1.00 10.00 C ATOM 60 O PHE A 5 3.274 -7.963 -6.537 1.00 10.00 O ATOM 61 CB PHE A 5 4.252 -6.598 -3.718 1.00 10.00 C ATOM 62 CG PHE A 5 4.749 -7.978 -3.480 1.00 10.00 C ATOM 63 CD1 PHE A 5 3.893 -9.092 -3.635 1.00 10.00 C ATOM 64 CD2 PHE A 5 6.075 -8.132 -3.063 1.00 10.00 C ATOM 65 CE1 PHE A 5 4.389 -10.377 -3.390 1.00 10.00 C ATOM 66 CE2 PHE A 5 6.534 -9.415 -2.771 1.00 10.00 C ATOM 67 CZ PHE A 5 5.722 -10.542 -2.981 1.00 10.00 C ATOM 0 H PHE A 5 3.580 -4.426 -4.440 1.00 10.00 H new ATOM 0 HA PHE A 5 5.090 -6.534 -5.742 1.00 10.00 H new ATOM 0 HB2 PHE A 5 4.902 -5.887 -3.208 1.00 10.00 H new ATOM 0 HB3 PHE A 5 3.259 -6.491 -3.282 1.00 10.00 H new ATOM 0 HD1 PHE A 5 2.866 -8.953 -3.940 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.728 -7.277 -2.969 1.00 10.00 H new ATOM 0 HE1 PHE A 5 3.749 -11.238 -3.515 1.00 10.00 H new ATOM 0 HE2 PHE A 5 7.531 -9.545 -2.377 1.00 10.00 H new ATOM 0 HZ PHE A 5 6.122 -11.533 -2.828 1.00 10.00 H new ATOM 77 N LYS A 6 1.767 -6.657 -5.576 1.00 10.00 N ATOM 78 CA LYS A 6 0.576 -7.271 -6.174 1.00 10.00 C ATOM 79 C LYS A 6 0.633 -7.237 -7.686 1.00 10.00 C ATOM 80 O LYS A 6 0.155 -8.160 -8.315 1.00 10.00 O ATOM 81 CB LYS A 6 -0.703 -6.580 -5.667 1.00 10.00 C ATOM 82 CG LYS A 6 -1.839 -7.604 -5.559 1.00 10.00 C ATOM 83 CD LYS A 6 -3.026 -7.027 -4.773 1.00 10.00 C ATOM 84 CE LYS A 6 -3.676 -8.112 -3.902 1.00 10.00 C ATOM 85 NZ LYS A 6 -4.952 -8.576 -4.492 1.00 10.00 N ATOM 0 H LYS A 6 1.536 -5.890 -4.945 1.00 10.00 H new ATOM 0 HA LYS A 6 0.554 -8.316 -5.866 1.00 10.00 H new ATOM 0 HB2 LYS A 6 -0.519 -6.123 -4.695 1.00 10.00 H new ATOM 0 HB3 LYS A 6 -0.988 -5.778 -6.347 1.00 10.00 H new ATOM 0 HG2 LYS A 6 -2.166 -7.896 -6.557 1.00 10.00 H new ATOM 0 HG3 LYS A 6 -1.475 -8.506 -5.066 1.00 10.00 H new ATOM 0 HD2 LYS A 6 -2.687 -6.203 -4.145 1.00 10.00 H new ATOM 0 HD3 LYS A 6 -3.763 -6.618 -5.464 1.00 10.00 H new ATOM 0 HE2 LYS A 6 -2.993 -8.955 -3.796 1.00 10.00 H new ATOM 0 HE3 LYS A 6 -3.856 -7.720 -2.901 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 -5.370 -9.309 -3.883 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 -5.610 -7.774 -4.570 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 -4.774 -8.971 -5.437 1.00 10.00 H new ATOM 99 N GLU A 7 1.288 -6.233 -8.252 1.00 10.00 N ATOM 100 CA GLU A 7 1.534 -6.133 -9.673 1.00 10.00 C ATOM 101 C GLU A 7 2.686 -7.026 -10.070 1.00 10.00 C ATOM 102 O GLU A 7 2.576 -7.702 -11.068 1.00 10.00 O ATOM 103 CB GLU A 7 1.833 -4.691 -10.086 1.00 10.00 C ATOM 104 CG GLU A 7 1.233 -4.379 -11.461 1.00 10.00 C ATOM 105 CD GLU A 7 1.574 -2.944 -11.895 1.00 10.00 C ATOM 106 OE1 GLU A 7 1.611 -2.051 -11.012 1.00 10.00 O ATOM 107 OE2 GLU A 7 1.791 -2.753 -13.113 1.00 10.00 O ATOM 0 H GLU A 7 1.669 -5.451 -7.719 1.00 10.00 H new ATOM 0 HA GLU A 7 0.630 -6.457 -10.189 1.00 10.00 H new ATOM 0 HB2 GLU A 7 1.427 -4.004 -9.343 1.00 10.00 H new ATOM 0 HB3 GLU A 7 2.911 -4.532 -10.111 1.00 10.00 H new ATOM 0 HG2 GLU A 7 1.614 -5.086 -12.198 1.00 10.00 H new ATOM 0 HG3 GLU A 7 0.151 -4.506 -11.427 1.00 10.00 H new ATOM 114 N CYS A 8 3.741 -7.141 -9.263 1.00 10.00 N ATOM 115 CA CYS A 8 4.815 -8.064 -9.573 1.00 10.00 C ATOM 116 C CYS A 8 4.349 -9.490 -9.427 1.00 10.00 C ATOM 117 O CYS A 8 4.647 -10.256 -10.298 1.00 10.00 O ATOM 118 CB CYS A 8 5.980 -7.833 -8.629 1.00 10.00 C ATOM 119 SG CYS A 8 7.588 -8.068 -9.418 1.00 10.00 S ATOM 0 H CYS A 8 3.868 -6.610 -8.401 1.00 10.00 H new ATOM 0 HA CYS A 8 5.127 -7.891 -10.603 1.00 10.00 H new ATOM 0 HB2 CYS A 8 5.922 -6.820 -8.231 1.00 10.00 H new ATOM 0 HB3 CYS A 8 5.894 -8.514 -7.782 1.00 10.00 H new ATOM 124 N TYR A 9 3.576 -9.861 -8.418 1.00 10.00 N ATOM 125 CA TYR A 9 3.041 -11.196 -8.212 1.00 10.00 C ATOM 126 C TYR A 9 2.099 -11.594 -9.333 1.00 10.00 C ATOM 127 O TYR A 9 2.287 -12.647 -9.925 1.00 10.00 O ATOM 128 CB TYR A 9 2.278 -11.176 -6.894 1.00 10.00 C ATOM 129 CG TYR A 9 1.988 -12.534 -6.348 1.00 10.00 C ATOM 130 CD1 TYR A 9 0.849 -13.253 -6.765 1.00 10.00 C ATOM 131 CD2 TYR A 9 2.866 -13.079 -5.402 1.00 10.00 C ATOM 132 CE1 TYR A 9 0.576 -14.500 -6.181 1.00 10.00 C ATOM 133 CE2 TYR A 9 2.577 -14.316 -4.841 1.00 10.00 C ATOM 134 CZ TYR A 9 1.444 -15.037 -5.190 1.00 10.00 C ATOM 135 OH TYR A 9 1.285 -16.226 -4.558 1.00 10.00 O ATOM 0 H TYR A 9 3.292 -9.208 -7.687 1.00 10.00 H new ATOM 0 HA TYR A 9 3.856 -11.920 -8.196 1.00 10.00 H new ATOM 0 HB2 TYR A 9 2.855 -10.614 -6.159 1.00 10.00 H new ATOM 0 HB3 TYR A 9 1.338 -10.643 -7.037 1.00 10.00 H new ATOM 0 HD1 TYR A 9 0.195 -12.850 -7.524 1.00 10.00 H new ATOM 0 HD2 TYR A 9 3.758 -12.543 -5.112 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -0.299 -15.055 -6.486 1.00 10.00 H new ATOM 0 HE2 TYR A 9 3.256 -14.730 -4.110 1.00 10.00 H new ATOM 0 HH TYR A 9 2.020 -16.360 -3.923 1.00 10.00 H new ATOM 145 N ASP A 10 1.104 -10.754 -9.643 1.00 10.00 N ATOM 146 CA ASP A 10 0.126 -11.016 -10.706 1.00 10.00 C ATOM 147 C ASP A 10 0.834 -11.126 -12.059 1.00 10.00 C ATOM 148 O ASP A 10 0.696 -12.110 -12.794 1.00 10.00 O ATOM 149 CB ASP A 10 -0.899 -9.870 -10.761 1.00 10.00 C ATOM 150 CG ASP A 10 -2.262 -10.314 -11.275 1.00 10.00 C ATOM 151 OD1 ASP A 10 -2.379 -10.530 -12.504 1.00 10.00 O ATOM 152 OD2 ASP A 10 -3.175 -10.438 -10.425 1.00 10.00 O ATOM 0 H ASP A 10 0.954 -9.868 -9.160 1.00 10.00 H new ATOM 0 HA ASP A 10 -0.384 -11.955 -10.491 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -1.014 -9.445 -9.764 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -0.515 -9.077 -11.403 1.00 10.00 H new ATOM 157 N THR A 11 1.656 -10.119 -12.364 1.00 10.00 N ATOM 158 CA THR A 11 2.402 -10.033 -13.613 1.00 10.00 C ATOM 159 C THR A 11 3.436 -11.139 -13.721 1.00 10.00 C ATOM 160 O THR A 11 3.499 -11.809 -14.750 1.00 10.00 O ATOM 161 CB THR A 11 3.062 -8.663 -13.755 1.00 10.00 C ATOM 162 OG1 THR A 11 2.058 -7.676 -13.771 1.00 10.00 O ATOM 163 CG2 THR A 11 3.778 -8.447 -15.066 1.00 10.00 C ATOM 0 H THR A 11 1.822 -9.331 -11.738 1.00 10.00 H new ATOM 0 HA THR A 11 1.693 -10.162 -14.430 1.00 10.00 H new ATOM 0 HB THR A 11 3.768 -8.607 -12.927 1.00 10.00 H new ATOM 0 HG1 THR A 11 1.898 -7.357 -12.858 1.00 10.00 H new ATOM 0 HG21 THR A 11 4.217 -7.449 -15.081 1.00 10.00 H new ATOM 0 HG22 THR A 11 4.566 -9.192 -15.177 1.00 10.00 H new ATOM 0 HG23 THR A 11 3.069 -8.544 -15.888 1.00 10.00 H new ATOM 171 N CYS A 12 4.174 -11.389 -12.644 1.00 10.00 N ATOM 172 CA CYS A 12 5.112 -12.486 -12.553 1.00 10.00 C ATOM 173 C CYS A 12 4.367 -13.772 -12.809 1.00 10.00 C ATOM 174 O CYS A 12 4.771 -14.517 -13.682 1.00 10.00 O ATOM 175 CB CYS A 12 5.829 -12.541 -11.210 1.00 10.00 C ATOM 176 SG CYS A 12 7.041 -13.859 -11.229 1.00 10.00 S ATOM 0 H CYS A 12 4.131 -10.820 -11.798 1.00 10.00 H new ATOM 0 HA CYS A 12 5.889 -12.335 -13.303 1.00 10.00 H new ATOM 0 HB2 CYS A 12 6.317 -11.588 -11.008 1.00 10.00 H new ATOM 0 HB3 CYS A 12 5.109 -12.707 -10.409 1.00 10.00 H new ATOM 0 HG CYS A 12 6.701 -14.774 -10.370 1.00 10.00 H new ATOM 181 N HIS A 13 3.201 -13.990 -12.184 1.00 10.00 N ATOM 182 CA HIS A 13 2.370 -15.164 -12.416 1.00 10.00 C ATOM 183 C HIS A 13 2.046 -15.343 -13.884 1.00 10.00 C ATOM 184 O HIS A 13 1.976 -16.480 -14.310 1.00 10.00 O ATOM 185 CB HIS A 13 1.059 -15.087 -11.646 1.00 10.00 C ATOM 186 CG HIS A 13 0.539 -16.419 -11.207 1.00 10.00 C ATOM 187 ND1 HIS A 13 -0.755 -16.833 -11.381 1.00 10.00 N ATOM 188 CD2 HIS A 13 1.227 -17.364 -10.491 1.00 10.00 C ATOM 189 CE1 HIS A 13 -0.837 -18.034 -10.779 1.00 10.00 C ATOM 190 NE2 HIS A 13 0.348 -18.408 -10.272 1.00 10.00 N ATOM 0 H HIS A 13 2.811 -13.345 -11.497 1.00 10.00 H new ATOM 0 HA HIS A 13 2.952 -16.016 -12.065 1.00 10.00 H new ATOM 0 HB2 HIS A 13 1.200 -14.455 -10.769 1.00 10.00 H new ATOM 0 HB3 HIS A 13 0.309 -14.602 -12.271 1.00 10.00 H new ATOM 0 HD2 HIS A 13 2.254 -17.304 -10.163 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -1.741 -18.622 -10.712 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.560 -19.294 -9.813 1.00 10.00 H new ATOM 199 N LYS A 14 1.813 -14.268 -14.640 1.00 10.00 N ATOM 200 CA LYS A 14 1.638 -14.320 -16.097 1.00 10.00 C ATOM 201 C LYS A 14 2.822 -14.969 -16.797 1.00 10.00 C ATOM 202 O LYS A 14 2.664 -16.094 -17.249 1.00 10.00 O ATOM 203 CB LYS A 14 1.368 -12.914 -16.643 1.00 10.00 C ATOM 204 CG LYS A 14 -0.008 -12.869 -17.277 1.00 10.00 C ATOM 205 CD LYS A 14 -0.352 -11.417 -17.597 1.00 10.00 C ATOM 206 CE LYS A 14 -1.773 -11.345 -18.153 1.00 10.00 C ATOM 207 NZ LYS A 14 -2.054 -9.988 -18.679 1.00 10.00 N ATOM 0 H LYS A 14 1.739 -13.326 -14.256 1.00 10.00 H new ATOM 0 HA LYS A 14 0.774 -14.950 -16.307 1.00 10.00 H new ATOM 0 HB2 LYS A 14 1.432 -12.182 -15.838 1.00 10.00 H new ATOM 0 HB3 LYS A 14 2.127 -12.647 -17.378 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.025 -13.471 -18.186 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.750 -13.293 -16.600 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.269 -10.805 -16.699 1.00 10.00 H new ATOM 0 HD3 LYS A 14 0.355 -11.015 -18.322 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -1.898 -12.082 -18.946 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -2.490 -11.594 -17.370 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -3.024 -9.955 -19.053 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.955 -9.291 -17.913 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.381 -9.764 -19.440 1.00 10.00 H new ATOM 221 N GLU A 15 3.981 -14.310 -16.830 1.00 10.00 N ATOM 222 CA GLU A 15 5.220 -14.893 -17.392 1.00 10.00 C ATOM 223 C GLU A 15 5.653 -16.205 -16.683 1.00 10.00 C ATOM 224 O GLU A 15 6.375 -17.052 -17.199 1.00 10.00 O ATOM 225 CB GLU A 15 6.353 -13.861 -17.292 1.00 10.00 C ATOM 226 CG GLU A 15 7.515 -14.238 -18.227 1.00 10.00 C ATOM 227 CD GLU A 15 8.874 -14.108 -17.531 1.00 10.00 C ATOM 228 OE1 GLU A 15 9.169 -14.953 -16.654 1.00 10.00 O ATOM 229 OE2 GLU A 15 9.616 -13.166 -17.895 1.00 10.00 O ATOM 0 H GLU A 15 4.097 -13.362 -16.472 1.00 10.00 H new ATOM 0 HA GLU A 15 5.013 -15.148 -18.431 1.00 10.00 H new ATOM 0 HB2 GLU A 15 5.975 -12.872 -17.553 1.00 10.00 H new ATOM 0 HB3 GLU A 15 6.710 -13.804 -16.264 1.00 10.00 H new ATOM 0 HG2 GLU A 15 7.382 -15.262 -18.576 1.00 10.00 H new ATOM 0 HG3 GLU A 15 7.495 -13.596 -19.108 1.00 10.00 H new ATOM 236 N CYS A 16 5.123 -16.445 -15.491 1.00 10.00 N ATOM 237 CA CYS A 16 5.365 -17.650 -14.750 1.00 10.00 C ATOM 238 C CYS A 16 4.546 -18.795 -15.300 1.00 10.00 C ATOM 239 O CYS A 16 5.101 -19.768 -15.774 1.00 10.00 O ATOM 240 CB CYS A 16 5.049 -17.480 -13.280 1.00 10.00 C ATOM 241 SG CYS A 16 5.566 -18.917 -12.324 1.00 10.00 S ATOM 0 H CYS A 16 4.504 -15.789 -15.014 1.00 10.00 H new ATOM 0 HA CYS A 16 6.426 -17.874 -14.855 1.00 10.00 H new ATOM 0 HB2 CYS A 16 5.549 -16.589 -12.900 1.00 10.00 H new ATOM 0 HB3 CYS A 16 3.978 -17.323 -13.153 1.00 10.00 H new ATOM 246 N SER A 17 3.215 -18.741 -15.171 1.00 10.00 N ATOM 247 CA SER A 17 2.279 -19.729 -15.699 1.00 10.00 C ATOM 248 C SER A 17 2.449 -19.912 -17.198 1.00 10.00 C ATOM 249 O SER A 17 2.102 -20.985 -17.671 1.00 10.00 O ATOM 250 CB SER A 17 0.831 -19.290 -15.494 1.00 10.00 C ATOM 251 OG SER A 17 0.087 -20.311 -14.868 1.00 10.00 O ATOM 0 H SER A 17 2.748 -17.980 -14.678 1.00 10.00 H new ATOM 0 HA SER A 17 2.493 -20.653 -15.162 1.00 10.00 H new ATOM 0 HB2 SER A 17 0.802 -18.386 -14.885 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.381 -19.042 -16.455 1.00 10.00 H new ATOM 0 HG SER A 17 -0.825 -19.995 -14.700 1.00 10.00 H new ATOM 257 N ASP A 18 3.012 -18.922 -17.916 1.00 10.00 N ATOM 258 CA ASP A 18 3.476 -19.048 -19.313 1.00 10.00 C ATOM 259 C ASP A 18 4.391 -20.260 -19.503 1.00 10.00 C ATOM 260 O ASP A 18 4.186 -21.067 -20.409 1.00 10.00 O ATOM 261 CB ASP A 18 4.199 -17.762 -19.763 1.00 10.00 C ATOM 262 CG ASP A 18 5.151 -17.902 -20.977 1.00 10.00 C ATOM 263 OD1 ASP A 18 4.798 -18.594 -21.957 1.00 10.00 O ATOM 264 OD2 ASP A 18 6.222 -17.263 -20.927 1.00 10.00 O ATOM 0 H ASP A 18 3.161 -17.989 -17.532 1.00 10.00 H new ATOM 0 HA ASP A 18 2.593 -19.197 -19.934 1.00 10.00 H new ATOM 0 HB2 ASP A 18 3.446 -17.012 -20.003 1.00 10.00 H new ATOM 0 HB3 ASP A 18 4.773 -17.379 -18.920 1.00 10.00 H new ATOM 269 N LYS A 19 5.299 -20.512 -18.549 1.00 10.00 N ATOM 270 CA LYS A 19 6.132 -21.704 -18.571 1.00 10.00 C ATOM 271 C LYS A 19 5.354 -23.021 -18.642 1.00 10.00 C ATOM 272 O LYS A 19 5.956 -24.070 -18.868 1.00 10.00 O ATOM 273 CB LYS A 19 7.098 -21.669 -17.376 1.00 10.00 C ATOM 274 CG LYS A 19 8.513 -21.274 -17.798 1.00 10.00 C ATOM 275 CD LYS A 19 9.471 -22.450 -17.590 1.00 10.00 C ATOM 276 CE LYS A 19 10.902 -21.932 -17.467 1.00 10.00 C ATOM 277 NZ LYS A 19 11.539 -21.815 -18.797 1.00 10.00 N ATOM 0 H LYS A 19 5.469 -19.898 -17.753 1.00 10.00 H new ATOM 0 HA LYS A 19 6.697 -21.682 -19.503 1.00 10.00 H new ATOM 0 HB2 LYS A 19 6.730 -20.962 -16.633 1.00 10.00 H new ATOM 0 HB3 LYS A 19 7.122 -22.649 -16.899 1.00 10.00 H new ATOM 0 HG2 LYS A 19 8.518 -20.972 -18.845 1.00 10.00 H new ATOM 0 HG3 LYS A 19 8.848 -20.415 -17.217 1.00 10.00 H new ATOM 0 HD2 LYS A 19 9.195 -23.002 -16.691 1.00 10.00 H new ATOM 0 HD3 LYS A 19 9.396 -23.145 -18.426 1.00 10.00 H new ATOM 0 HE2 LYS A 19 10.900 -20.960 -16.974 1.00 10.00 H new ATOM 0 HE3 LYS A 19 11.484 -22.606 -16.839 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 12.511 -21.461 -18.687 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 11.560 -22.748 -19.255 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 10.994 -21.153 -19.386 1.00 10.00 H new ATOM 291 N GLY A 20 4.045 -22.955 -18.411 1.00 10.00 N ATOM 292 CA GLY A 20 3.096 -24.049 -18.450 1.00 10.00 C ATOM 293 C GLY A 20 3.181 -24.833 -17.149 1.00 10.00 C ATOM 294 O GLY A 20 2.818 -26.002 -17.101 1.00 10.00 O ATOM 0 H GLY A 20 3.595 -22.071 -18.176 1.00 10.00 H new ATOM 0 HA2 GLY A 20 2.086 -23.665 -18.591 1.00 10.00 H new ATOM 0 HA3 GLY A 20 3.310 -24.702 -19.296 1.00 10.00 H new ATOM 298 N ASN A 21 3.720 -24.214 -16.092 1.00 10.00 N ATOM 299 CA ASN A 21 3.798 -24.826 -14.783 1.00 10.00 C ATOM 300 C ASN A 21 2.439 -24.846 -14.069 1.00 10.00 C ATOM 301 O ASN A 21 1.438 -24.273 -14.501 1.00 10.00 O ATOM 302 CB ASN A 21 4.875 -24.113 -13.962 1.00 10.00 C ATOM 303 CG ASN A 21 6.158 -24.907 -13.894 1.00 10.00 C ATOM 304 OD1 ASN A 21 6.190 -26.099 -13.649 1.00 10.00 O ATOM 305 ND2 ASN A 21 7.267 -24.233 -14.006 1.00 10.00 N ATOM 0 H ASN A 21 4.112 -23.273 -16.132 1.00 10.00 H new ATOM 0 HA ASN A 21 4.079 -25.873 -14.899 1.00 10.00 H new ATOM 0 HB2 ASN A 21 5.077 -23.136 -14.401 1.00 10.00 H new ATOM 0 HB3 ASN A 21 4.504 -23.938 -12.952 1.00 10.00 H new ATOM 0 HD21 ASN A 21 8.164 -24.704 -13.888 1.00 10.00 H new ATOM 0 HD22 ASN A 21 7.238 -23.234 -14.211 1.00 10.00 H new ATOM 312 N GLY A 22 2.428 -25.436 -12.880 1.00 10.00 N ATOM 313 CA GLY A 22 1.244 -25.416 -12.038 1.00 10.00 C ATOM 314 C GLY A 22 1.064 -24.051 -11.402 1.00 10.00 C ATOM 315 O GLY A 22 1.996 -23.542 -10.794 1.00 10.00 O ATOM 0 H GLY A 22 3.224 -25.932 -12.480 1.00 10.00 H new ATOM 0 HA2 GLY A 22 0.365 -25.665 -12.632 1.00 10.00 H new ATOM 0 HA3 GLY A 22 1.330 -26.176 -11.262 1.00 10.00 H new ATOM 319 N PHE A 23 -0.146 -23.497 -11.474 1.00 10.00 N ATOM 320 CA PHE A 23 -0.545 -22.218 -10.886 1.00 10.00 C ATOM 321 C PHE A 23 0.031 -22.003 -9.503 1.00 10.00 C ATOM 322 O PHE A 23 0.731 -21.020 -9.313 1.00 10.00 O ATOM 323 CB PHE A 23 -2.077 -22.166 -10.797 1.00 10.00 C ATOM 324 CG PHE A 23 -2.690 -20.865 -11.224 1.00 10.00 C ATOM 325 CD1 PHE A 23 -2.367 -20.323 -12.487 1.00 10.00 C ATOM 326 CD2 PHE A 23 -3.588 -20.203 -10.359 1.00 10.00 C ATOM 327 CE1 PHE A 23 -2.948 -19.111 -12.893 1.00 10.00 C ATOM 328 CE2 PHE A 23 -4.172 -18.995 -10.769 1.00 10.00 C ATOM 329 CZ PHE A 23 -3.857 -18.450 -12.035 1.00 10.00 C ATOM 0 H PHE A 23 -0.914 -23.951 -11.969 1.00 10.00 H new ATOM 0 HA PHE A 23 -0.156 -21.429 -11.530 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -2.490 -22.965 -11.413 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -2.374 -22.371 -9.768 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -1.676 -20.838 -13.138 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -3.823 -20.622 -9.392 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -2.702 -18.686 -13.855 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -4.863 -18.481 -10.117 1.00 10.00 H new ATOM 0 HZ PHE A 23 -4.314 -17.523 -12.349 1.00 10.00 H new ATOM 339 N THR A 24 -0.250 -22.934 -8.586 1.00 10.00 N ATOM 340 CA THR A 24 0.238 -22.955 -7.207 1.00 10.00 C ATOM 341 C THR A 24 1.743 -22.794 -7.151 1.00 10.00 C ATOM 342 O THR A 24 2.236 -21.876 -6.520 1.00 10.00 O ATOM 343 CB THR A 24 -0.191 -24.250 -6.499 1.00 10.00 C ATOM 344 OG1 THR A 24 -1.342 -23.934 -5.766 1.00 10.00 O ATOM 345 CG2 THR A 24 0.862 -24.829 -5.545 1.00 10.00 C ATOM 0 H THR A 24 -0.852 -23.730 -8.797 1.00 10.00 H new ATOM 0 HA THR A 24 -0.209 -22.109 -6.685 1.00 10.00 H new ATOM 0 HB THR A 24 -0.350 -25.016 -7.258 1.00 10.00 H new ATOM 0 HG1 THR A 24 -1.659 -24.732 -5.294 1.00 10.00 H new ATOM 0 HG21 THR A 24 0.477 -25.741 -5.089 1.00 10.00 H new ATOM 0 HG22 THR A 24 1.771 -25.057 -6.102 1.00 10.00 H new ATOM 0 HG23 THR A 24 1.087 -24.101 -4.766 1.00 10.00 H new ATOM 353 N PHE A 25 2.485 -23.688 -7.806 1.00 10.00 N ATOM 354 CA PHE A 25 3.933 -23.614 -7.882 1.00 10.00 C ATOM 355 C PHE A 25 4.378 -22.266 -8.405 1.00 10.00 C ATOM 356 O PHE A 25 5.253 -21.656 -7.814 1.00 10.00 O ATOM 357 CB PHE A 25 4.423 -24.714 -8.815 1.00 10.00 C ATOM 358 CG PHE A 25 5.862 -24.555 -9.236 1.00 10.00 C ATOM 359 CD1 PHE A 25 6.891 -24.955 -8.364 1.00 10.00 C ATOM 360 CD2 PHE A 25 6.174 -23.952 -10.474 1.00 10.00 C ATOM 361 CE1 PHE A 25 8.232 -24.810 -8.754 1.00 10.00 C ATOM 362 CE2 PHE A 25 7.515 -23.787 -10.846 1.00 10.00 C ATOM 363 CZ PHE A 25 8.545 -24.240 -10.003 1.00 10.00 C ATOM 0 H PHE A 25 2.089 -24.487 -8.300 1.00 10.00 H new ATOM 0 HA PHE A 25 4.353 -23.744 -6.885 1.00 10.00 H new ATOM 0 HB2 PHE A 25 4.303 -25.678 -8.321 1.00 10.00 H new ATOM 0 HB3 PHE A 25 3.793 -24.731 -9.704 1.00 10.00 H new ATOM 0 HD1 PHE A 25 6.650 -25.372 -7.397 1.00 10.00 H new ATOM 0 HD2 PHE A 25 5.384 -23.620 -11.131 1.00 10.00 H new ATOM 0 HE1 PHE A 25 9.024 -25.136 -8.096 1.00 10.00 H new ATOM 0 HE2 PHE A 25 7.758 -23.310 -11.784 1.00 10.00 H new ATOM 0 HZ PHE A 25 9.576 -24.151 -10.313 1.00 10.00 H new ATOM 373 N CYS A 26 3.733 -21.785 -9.463 1.00 10.00 N ATOM 374 CA CYS A 26 3.972 -20.476 -9.986 1.00 10.00 C ATOM 375 C CYS A 26 3.728 -19.386 -8.971 1.00 10.00 C ATOM 376 O CYS A 26 4.482 -18.445 -8.955 1.00 10.00 O ATOM 377 CB CYS A 26 3.102 -20.248 -11.215 1.00 10.00 C ATOM 378 SG CYS A 26 4.154 -20.369 -12.646 1.00 10.00 S ATOM 0 H CYS A 26 3.025 -22.311 -9.975 1.00 10.00 H new ATOM 0 HA CYS A 26 5.027 -20.425 -10.257 1.00 10.00 H new ATOM 0 HB2 CYS A 26 2.304 -20.989 -11.262 1.00 10.00 H new ATOM 0 HB3 CYS A 26 2.626 -19.269 -11.171 1.00 10.00 H new ATOM 383 N GLU A 27 2.709 -19.507 -8.133 1.00 10.00 N ATOM 384 CA GLU A 27 2.402 -18.614 -7.034 1.00 10.00 C ATOM 385 C GLU A 27 3.458 -18.670 -5.958 1.00 10.00 C ATOM 386 O GLU A 27 4.161 -17.689 -5.839 1.00 10.00 O ATOM 387 CB GLU A 27 1.051 -18.967 -6.401 1.00 10.00 C ATOM 388 CG GLU A 27 0.026 -17.884 -6.674 1.00 10.00 C ATOM 389 CD GLU A 27 -0.996 -17.739 -5.514 1.00 10.00 C ATOM 390 OE1 GLU A 27 -1.129 -18.688 -4.705 1.00 10.00 O ATOM 391 OE2 GLU A 27 -1.733 -16.729 -5.539 1.00 10.00 O ATOM 0 H GLU A 27 2.040 -20.273 -8.209 1.00 10.00 H new ATOM 0 HA GLU A 27 2.367 -17.608 -7.452 1.00 10.00 H new ATOM 0 HB2 GLU A 27 0.696 -19.918 -6.799 1.00 10.00 H new ATOM 0 HB3 GLU A 27 1.172 -19.096 -5.325 1.00 10.00 H new ATOM 0 HG2 GLU A 27 0.536 -16.933 -6.827 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -0.505 -18.113 -7.598 1.00 10.00 H new ATOM 398 N MET A 28 3.627 -19.786 -5.234 1.00 10.00 N ATOM 399 CA MET A 28 4.649 -19.955 -4.190 1.00 10.00 C ATOM 400 C MET A 28 6.050 -19.524 -4.645 1.00 10.00 C ATOM 401 O MET A 28 6.898 -19.130 -3.847 1.00 10.00 O ATOM 402 CB MET A 28 4.720 -21.444 -3.804 1.00 10.00 C ATOM 403 CG MET A 28 4.117 -21.725 -2.432 1.00 10.00 C ATOM 404 SD MET A 28 5.229 -22.714 -1.395 1.00 10.00 S ATOM 405 CE MET A 28 4.721 -22.104 0.231 1.00 10.00 C ATOM 0 H MET A 28 3.045 -20.614 -5.360 1.00 10.00 H new ATOM 0 HA MET A 28 4.356 -19.322 -3.352 1.00 10.00 H new ATOM 0 HB2 MET A 28 4.196 -22.035 -4.555 1.00 10.00 H new ATOM 0 HB3 MET A 28 5.761 -21.768 -3.812 1.00 10.00 H new ATOM 0 HG2 MET A 28 3.897 -20.782 -1.932 1.00 10.00 H new ATOM 0 HG3 MET A 28 3.170 -22.250 -2.552 1.00 10.00 H new ATOM 0 HE1 MET A 28 5.303 -22.604 1.005 1.00 10.00 H new ATOM 0 HE2 MET A 28 4.892 -21.029 0.286 1.00 10.00 H new ATOM 0 HE3 MET A 28 3.662 -22.311 0.383 1.00 10.00 H new ATOM 415 N LYS A 29 6.307 -19.644 -5.952 1.00 10.00 N ATOM 416 CA LYS A 29 7.503 -19.149 -6.591 1.00 10.00 C ATOM 417 C LYS A 29 7.461 -17.670 -6.853 1.00 10.00 C ATOM 418 O LYS A 29 8.307 -17.045 -6.252 1.00 10.00 O ATOM 419 CB LYS A 29 7.787 -19.884 -7.884 1.00 10.00 C ATOM 420 CG LYS A 29 9.295 -19.896 -8.128 1.00 10.00 C ATOM 421 CD LYS A 29 9.880 -21.216 -7.594 1.00 10.00 C ATOM 422 CE LYS A 29 11.247 -20.975 -6.956 1.00 10.00 C ATOM 423 NZ LYS A 29 11.612 -22.101 -6.062 1.00 10.00 N ATOM 0 H LYS A 29 5.665 -20.101 -6.599 1.00 10.00 H new ATOM 0 HA LYS A 29 8.311 -19.337 -5.884 1.00 10.00 H new ATOM 0 HB2 LYS A 29 7.406 -20.904 -7.829 1.00 10.00 H new ATOM 0 HB3 LYS A 29 7.275 -19.397 -8.714 1.00 10.00 H new ATOM 0 HG2 LYS A 29 9.505 -19.795 -9.193 1.00 10.00 H new ATOM 0 HG3 LYS A 29 9.764 -19.048 -7.629 1.00 10.00 H new ATOM 0 HD2 LYS A 29 9.201 -21.651 -6.861 1.00 10.00 H new ATOM 0 HD3 LYS A 29 9.973 -21.935 -8.408 1.00 10.00 H new ATOM 0 HE2 LYS A 29 12.002 -20.862 -7.734 1.00 10.00 H new ATOM 0 HE3 LYS A 29 11.231 -20.044 -6.389 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 12.544 -21.919 -5.638 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 10.900 -22.191 -5.309 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 11.648 -22.983 -6.612 1.00 10.00 H new ATOM 437 N CYS A 30 6.549 -17.144 -7.680 1.00 10.00 N ATOM 438 CA CYS A 30 6.323 -15.712 -7.923 1.00 10.00 C ATOM 439 C CYS A 30 6.250 -14.881 -6.627 1.00 10.00 C ATOM 440 O CYS A 30 6.607 -13.706 -6.610 1.00 10.00 O ATOM 441 CB CYS A 30 4.997 -15.522 -8.673 1.00 10.00 C ATOM 442 SG CYS A 30 4.992 -16.010 -10.394 1.00 10.00 S ATOM 0 H CYS A 30 5.918 -17.732 -8.224 1.00 10.00 H new ATOM 0 HA CYS A 30 7.175 -15.362 -8.505 1.00 10.00 H new ATOM 0 HB2 CYS A 30 4.224 -16.088 -8.153 1.00 10.00 H new ATOM 0 HB3 CYS A 30 4.716 -14.470 -8.613 1.00 10.00 H new ATOM 0 HG CYS A 30 5.598 -15.105 -11.104 1.00 10.00 H new ATOM 447 N ASP A 31 5.832 -15.521 -5.534 1.00 10.00 N ATOM 448 CA ASP A 31 5.826 -14.974 -4.186 1.00 10.00 C ATOM 449 C ASP A 31 7.234 -14.615 -3.728 1.00 10.00 C ATOM 450 O ASP A 31 7.588 -13.460 -3.511 1.00 10.00 O ATOM 451 CB ASP A 31 5.215 -15.999 -3.197 1.00 10.00 C ATOM 452 CG ASP A 31 4.513 -15.329 -2.017 1.00 10.00 C ATOM 453 OD1 ASP A 31 4.307 -14.095 -2.049 1.00 10.00 O ATOM 454 OD2 ASP A 31 4.109 -16.107 -1.129 1.00 10.00 O ATOM 0 H ASP A 31 5.474 -16.475 -5.571 1.00 10.00 H new ATOM 0 HA ASP A 31 5.222 -14.067 -4.200 1.00 10.00 H new ATOM 0 HB2 ASP A 31 4.503 -16.631 -3.728 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.003 -16.652 -2.823 1.00 10.00 H new ATOM 459 N THR A 32 8.080 -15.642 -3.649 1.00 10.00 N ATOM 460 CA THR A 32 9.479 -15.468 -3.286 1.00 10.00 C ATOM 461 C THR A 32 10.292 -14.810 -4.411 1.00 10.00 C ATOM 462 O THR A 32 11.326 -14.207 -4.142 1.00 10.00 O ATOM 463 CB THR A 32 10.065 -16.809 -2.830 1.00 10.00 C ATOM 464 OG1 THR A 32 9.735 -16.983 -1.471 1.00 10.00 O ATOM 465 CG2 THR A 32 11.587 -16.923 -2.913 1.00 10.00 C ATOM 0 H THR A 32 7.814 -16.609 -3.834 1.00 10.00 H new ATOM 0 HA THR A 32 9.540 -14.774 -2.447 1.00 10.00 H new ATOM 0 HB THR A 32 9.647 -17.555 -3.505 1.00 10.00 H new ATOM 0 HG1 THR A 32 10.097 -17.836 -1.153 1.00 10.00 H new ATOM 0 HG21 THR A 32 11.897 -17.909 -2.568 1.00 10.00 H new ATOM 0 HG22 THR A 32 11.907 -16.783 -3.946 1.00 10.00 H new ATOM 0 HG23 THR A 32 12.044 -16.158 -2.285 1.00 10.00 H new ATOM 473 N ASP A 33 9.849 -14.920 -5.663 1.00 10.00 N ATOM 474 CA ASP A 33 10.491 -14.346 -6.839 1.00 10.00 C ATOM 475 C ASP A 33 10.665 -12.843 -6.644 1.00 10.00 C ATOM 476 O ASP A 33 11.747 -12.343 -6.322 1.00 10.00 O ATOM 477 CB ASP A 33 9.650 -14.612 -8.094 1.00 10.00 C ATOM 478 CG ASP A 33 10.290 -13.870 -9.269 1.00 10.00 C ATOM 479 OD1 ASP A 33 11.470 -14.101 -9.508 1.00 10.00 O ATOM 480 OD2 ASP A 33 9.569 -12.991 -9.841 1.00 10.00 O ATOM 0 H ASP A 33 8.998 -15.433 -5.892 1.00 10.00 H new ATOM 0 HA ASP A 33 11.467 -14.813 -6.969 1.00 10.00 H new ATOM 0 HB2 ASP A 33 9.604 -15.681 -8.300 1.00 10.00 H new ATOM 0 HB3 ASP A 33 8.625 -14.272 -7.943 1.00 10.00 H new ATOM 485 N CYS A 34 9.546 -12.124 -6.719 1.00 10.00 N ATOM 486 CA CYS A 34 9.554 -10.700 -6.487 1.00 10.00 C ATOM 487 C CYS A 34 9.434 -10.437 -4.991 1.00 10.00 C ATOM 488 O CYS A 34 8.648 -9.593 -4.608 1.00 10.00 O ATOM 489 CB CYS A 34 8.441 -10.032 -7.313 1.00 10.00 C ATOM 490 SG CYS A 34 8.852 -8.352 -7.857 1.00 10.00 S ATOM 0 H CYS A 34 8.629 -12.513 -6.939 1.00 10.00 H new ATOM 0 HA CYS A 34 10.494 -10.258 -6.818 1.00 10.00 H new ATOM 0 HB2 CYS A 34 8.230 -10.647 -8.188 1.00 10.00 H new ATOM 0 HB3 CYS A 34 7.528 -10.000 -6.718 1.00 10.00 H new