USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 248 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0264 X(o=-0.026,f=0.00064) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -140:sc= -0.11 USER MOD Single : A 25 LYS NZ :NH3+ -150:sc= -0.0449 (180deg=-0.0885) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.364 K(o=-0.36,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -6.512 5.154 -1.431 1.00 0.00 N ATOM 11 CA CYS A 2 -5.601 3.974 -1.402 1.00 0.00 C ATOM 12 C CYS A 2 -5.267 3.604 0.043 1.00 0.00 C ATOM 13 O CYS A 2 -5.857 4.107 0.978 1.00 0.00 O ATOM 14 CB CYS A 2 -4.341 4.423 -2.138 1.00 0.00 C ATOM 15 SG CYS A 2 -3.720 5.953 -1.399 1.00 0.00 S ATOM 0 HA CYS A 2 -6.052 3.096 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.579 3.645 -2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.561 4.580 -3.194 1.00 0.00 H new ATOM 20 N LEU A 3 -4.321 2.727 0.232 1.00 0.00 N ATOM 21 CA LEU A 3 -3.945 2.323 1.613 1.00 0.00 C ATOM 22 C LEU A 3 -2.853 3.253 2.157 1.00 0.00 C ATOM 23 O LEU A 3 -3.126 4.367 2.561 1.00 0.00 O ATOM 24 CB LEU A 3 -3.428 0.892 1.474 1.00 0.00 C ATOM 25 CG LEU A 3 -4.577 -0.032 1.067 1.00 0.00 C ATOM 26 CD1 LEU A 3 -4.057 -1.091 0.093 1.00 0.00 C ATOM 27 CD2 LEU A 3 -5.144 -0.721 2.310 1.00 0.00 C ATOM 0 H LEU A 3 -3.792 2.273 -0.512 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.781 2.385 2.310 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.634 0.852 0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.996 0.558 2.417 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.361 0.554 0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.875 -1.750 -0.198 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.652 -0.603 -0.793 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.274 -1.676 0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.963 -1.379 2.020 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.360 -1.307 2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.513 0.032 3.007 1.00 0.00 H new ATOM 39 N GLU A 4 -1.621 2.816 2.174 1.00 0.00 N ATOM 40 CA GLU A 4 -0.532 3.691 2.696 1.00 0.00 C ATOM 41 C GLU A 4 0.834 3.171 2.261 1.00 0.00 C ATOM 42 O GLU A 4 0.955 2.417 1.321 1.00 0.00 O ATOM 43 CB GLU A 4 -0.670 3.631 4.217 1.00 0.00 C ATOM 44 CG GLU A 4 -0.464 5.030 4.801 1.00 0.00 C ATOM 45 CD GLU A 4 -0.014 4.912 6.257 1.00 0.00 C ATOM 46 OE1 GLU A 4 1.106 4.480 6.477 1.00 0.00 O ATOM 47 OE2 GLU A 4 -0.796 5.254 7.129 1.00 0.00 O ATOM 0 H GLU A 4 -1.323 1.896 1.851 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.611 4.710 2.317 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.655 3.253 4.489 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.063 2.940 4.633 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.283 5.572 4.221 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.390 5.601 4.740 1.00 0.00 H new ATOM 54 N PHE A 5 1.863 3.592 2.932 1.00 0.00 N ATOM 55 CA PHE A 5 3.237 3.150 2.561 1.00 0.00 C ATOM 56 C PHE A 5 3.522 1.734 3.088 1.00 0.00 C ATOM 57 O PHE A 5 4.559 1.166 2.807 1.00 0.00 O ATOM 58 CB PHE A 5 4.157 4.202 3.213 1.00 0.00 C ATOM 59 CG PHE A 5 5.379 3.553 3.832 1.00 0.00 C ATOM 60 CD1 PHE A 5 5.267 2.870 5.049 1.00 0.00 C ATOM 61 CD2 PHE A 5 6.620 3.642 3.191 1.00 0.00 C ATOM 62 CE1 PHE A 5 6.396 2.274 5.625 1.00 0.00 C ATOM 63 CE2 PHE A 5 7.749 3.045 3.767 1.00 0.00 C ATOM 64 CZ PHE A 5 7.636 2.362 4.984 1.00 0.00 C ATOM 0 H PHE A 5 1.815 4.228 3.728 1.00 0.00 H new ATOM 0 HA PHE A 5 3.386 3.089 1.483 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.469 4.930 2.464 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.605 4.748 3.978 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.309 2.803 5.544 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.707 4.170 2.253 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.309 1.747 6.564 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.707 3.112 3.272 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.507 1.903 5.428 1.00 0.00 H new ATOM 74 N TRP A 6 2.633 1.162 3.855 1.00 0.00 N ATOM 75 CA TRP A 6 2.905 -0.208 4.387 1.00 0.00 C ATOM 76 C TRP A 6 1.613 -0.889 4.848 1.00 0.00 C ATOM 77 O TRP A 6 1.500 -1.322 5.978 1.00 0.00 O ATOM 78 CB TRP A 6 3.838 0.038 5.575 1.00 0.00 C ATOM 79 CG TRP A 6 4.281 -1.259 6.173 1.00 0.00 C ATOM 80 CD1 TRP A 6 4.087 -1.626 7.461 1.00 0.00 C ATOM 81 CD2 TRP A 6 5.000 -2.354 5.539 1.00 0.00 C ATOM 82 NE1 TRP A 6 4.646 -2.876 7.659 1.00 0.00 N ATOM 83 CE2 TRP A 6 5.219 -3.367 6.503 1.00 0.00 C ATOM 84 CE3 TRP A 6 5.477 -2.564 4.235 1.00 0.00 C ATOM 85 CZ2 TRP A 6 5.892 -4.545 6.181 1.00 0.00 C ATOM 86 CZ3 TRP A 6 6.154 -3.750 3.906 1.00 0.00 C ATOM 87 CH2 TRP A 6 6.361 -4.739 4.879 1.00 0.00 C ATOM 0 H TRP A 6 1.743 1.575 4.134 1.00 0.00 H new ATOM 0 HA TRP A 6 3.339 -0.867 3.635 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.707 0.610 5.250 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.326 0.636 6.329 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.579 -1.039 8.212 1.00 0.00 H new ATOM 0 HE1 TRP A 6 4.636 -3.373 8.549 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.322 -1.808 3.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.050 -5.303 6.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.517 -3.901 2.900 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.882 -5.649 4.622 1.00 0.00 H new ATOM 98 N TRP A 7 0.647 -1.005 3.983 1.00 0.00 N ATOM 99 CA TRP A 7 -0.624 -1.676 4.376 1.00 0.00 C ATOM 100 C TRP A 7 -0.777 -2.973 3.581 1.00 0.00 C ATOM 101 O TRP A 7 -0.027 -3.227 2.660 1.00 0.00 O ATOM 102 CB TRP A 7 -1.726 -0.680 4.018 1.00 0.00 C ATOM 103 CG TRP A 7 -1.932 0.262 5.162 1.00 0.00 C ATOM 104 CD1 TRP A 7 -1.123 0.362 6.242 1.00 0.00 C ATOM 105 CD2 TRP A 7 -2.999 1.235 5.358 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.628 1.333 7.090 1.00 0.00 N ATOM 107 CE2 TRP A 7 -2.783 1.899 6.589 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.122 1.599 4.596 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -3.650 2.890 7.047 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -4.997 2.598 5.054 1.00 0.00 C ATOM 111 CH2 TRP A 7 -4.762 3.241 6.277 1.00 0.00 C ATOM 0 H TRP A 7 0.681 -0.665 3.022 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.657 -1.940 5.433 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.453 -0.126 3.120 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.653 -1.209 3.797 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.230 -0.220 6.414 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.199 1.598 7.977 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.313 1.108 3.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.464 3.383 7.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.856 2.872 4.460 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.440 4.007 6.624 1.00 0.00 H new ATOM 122 N LYS A 8 -1.726 -3.801 3.927 1.00 0.00 N ATOM 123 CA LYS A 8 -1.896 -5.081 3.177 1.00 0.00 C ATOM 124 C LYS A 8 -1.718 -4.847 1.681 1.00 0.00 C ATOM 125 O LYS A 8 -1.908 -3.756 1.184 1.00 0.00 O ATOM 126 CB LYS A 8 -3.318 -5.574 3.459 1.00 0.00 C ATOM 127 CG LYS A 8 -4.267 -4.396 3.703 1.00 0.00 C ATOM 128 CD LYS A 8 -4.573 -4.289 5.197 1.00 0.00 C ATOM 129 CE LYS A 8 -6.017 -4.725 5.455 1.00 0.00 C ATOM 130 NZ LYS A 8 -6.770 -3.457 5.659 1.00 0.00 N ATOM 0 H LYS A 8 -2.386 -3.649 4.690 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.153 -5.814 3.491 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.676 -6.166 2.616 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.314 -6.229 4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.814 -3.471 3.346 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.190 -4.537 3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.886 -4.915 5.766 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.425 -3.264 5.537 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.416 -5.290 4.612 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.084 -5.370 6.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.771 -3.673 5.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.372 -2.944 6.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.694 -2.867 4.806 1.00 0.00 H new ATOM 144 N CYS A 9 -1.352 -5.866 0.963 1.00 0.00 N ATOM 145 CA CYS A 9 -1.158 -5.702 -0.506 1.00 0.00 C ATOM 146 C CYS A 9 -1.215 -7.054 -1.218 1.00 0.00 C ATOM 147 O CYS A 9 -1.437 -8.084 -0.612 1.00 0.00 O ATOM 148 CB CYS A 9 0.231 -5.084 -0.653 1.00 0.00 C ATOM 149 SG CYS A 9 1.477 -6.274 -0.103 1.00 0.00 S ATOM 0 H CYS A 9 -1.178 -6.804 1.325 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.937 -5.083 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.410 -4.807 -1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.299 -4.170 -0.063 1.00 0.00 H new ATOM 154 N ASN A 10 -1.012 -7.052 -2.507 1.00 0.00 N ATOM 155 CA ASN A 10 -1.045 -8.326 -3.276 1.00 0.00 C ATOM 156 C ASN A 10 -0.322 -8.144 -4.614 1.00 0.00 C ATOM 157 O ASN A 10 -0.657 -7.266 -5.383 1.00 0.00 O ATOM 158 CB ASN A 10 -2.530 -8.610 -3.504 1.00 0.00 C ATOM 159 CG ASN A 10 -2.802 -10.103 -3.307 1.00 0.00 C ATOM 160 OD1 ASN A 10 -2.820 -10.587 -2.194 1.00 0.00 O ATOM 161 ND2 ASN A 10 -3.015 -10.856 -4.351 1.00 0.00 N ATOM 0 H ASN A 10 -0.824 -6.218 -3.063 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.551 -9.144 -2.752 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.133 -8.025 -2.810 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.818 -8.307 -4.511 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.197 -11.853 -4.232 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.000 -10.448 -5.286 1.00 0.00 H new ATOM 168 N PRO A 11 0.649 -8.986 -4.851 1.00 0.00 N ATOM 169 CA PRO A 11 1.431 -8.925 -6.117 1.00 0.00 C ATOM 170 C PRO A 11 0.558 -9.305 -7.323 1.00 0.00 C ATOM 171 O PRO A 11 0.914 -10.150 -8.120 1.00 0.00 O ATOM 172 CB PRO A 11 2.542 -9.951 -5.895 1.00 0.00 C ATOM 173 CG PRO A 11 1.991 -10.889 -4.872 1.00 0.00 C ATOM 174 CD PRO A 11 1.109 -10.064 -3.975 1.00 0.00 C ATOM 0 HA PRO A 11 1.812 -7.927 -6.336 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.789 -10.473 -6.819 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.457 -9.474 -5.544 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.424 -11.691 -5.345 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.793 -11.359 -4.303 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.275 -10.647 -3.584 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.658 -9.678 -3.116 1.00 0.00 H new ATOM 182 N ASN A 12 -0.577 -8.676 -7.461 1.00 0.00 N ATOM 183 CA ASN A 12 -1.481 -8.972 -8.608 1.00 0.00 C ATOM 184 C ASN A 12 -2.458 -7.807 -8.772 1.00 0.00 C ATOM 185 O ASN A 12 -2.734 -7.352 -9.864 1.00 0.00 O ATOM 186 CB ASN A 12 -2.225 -10.251 -8.222 1.00 0.00 C ATOM 187 CG ASN A 12 -3.058 -10.734 -9.410 1.00 0.00 C ATOM 188 OD1 ASN A 12 -4.198 -10.341 -9.569 1.00 0.00 O ATOM 189 ND2 ASN A 12 -2.533 -11.573 -10.260 1.00 0.00 N ATOM 0 H ASN A 12 -0.920 -7.961 -6.820 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.947 -9.100 -9.550 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.514 -11.022 -7.925 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.870 -10.064 -7.364 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.079 -11.899 -11.058 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.577 -11.903 -10.127 1.00 0.00 H new ATOM 196 N ASP A 13 -2.965 -7.316 -7.675 1.00 0.00 N ATOM 197 CA ASP A 13 -3.914 -6.167 -7.720 1.00 0.00 C ATOM 198 C ASP A 13 -3.724 -5.318 -6.463 1.00 0.00 C ATOM 199 O ASP A 13 -4.667 -4.969 -5.781 1.00 0.00 O ATOM 200 CB ASP A 13 -5.308 -6.795 -7.750 1.00 0.00 C ATOM 201 CG ASP A 13 -6.099 -6.231 -8.930 1.00 0.00 C ATOM 202 OD1 ASP A 13 -5.688 -5.212 -9.461 1.00 0.00 O ATOM 203 OD2 ASP A 13 -7.103 -6.827 -9.285 1.00 0.00 O ATOM 0 H ASP A 13 -2.760 -7.666 -6.739 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.758 -5.519 -8.582 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.228 -7.879 -7.837 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.831 -6.588 -6.816 1.00 0.00 H new ATOM 208 N ASP A 14 -2.500 -4.995 -6.154 1.00 0.00 N ATOM 209 CA ASP A 14 -2.217 -4.179 -4.938 1.00 0.00 C ATOM 210 C ASP A 14 -2.992 -2.861 -4.981 1.00 0.00 C ATOM 211 O ASP A 14 -3.137 -2.247 -6.019 1.00 0.00 O ATOM 212 CB ASP A 14 -0.712 -3.915 -4.990 1.00 0.00 C ATOM 213 CG ASP A 14 -0.386 -3.058 -6.215 1.00 0.00 C ATOM 214 OD1 ASP A 14 -0.860 -3.393 -7.289 1.00 0.00 O ATOM 215 OD2 ASP A 14 0.329 -2.083 -6.058 1.00 0.00 O ATOM 0 H ASP A 14 -1.677 -5.262 -6.694 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.518 -4.688 -4.022 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.390 -3.407 -4.081 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.168 -4.858 -5.038 1.00 0.00 H new ATOM 220 N LYS A 15 -3.486 -2.422 -3.857 1.00 0.00 N ATOM 221 CA LYS A 15 -4.246 -1.142 -3.824 1.00 0.00 C ATOM 222 C LYS A 15 -3.406 -0.049 -3.157 1.00 0.00 C ATOM 223 O LYS A 15 -3.808 1.095 -3.078 1.00 0.00 O ATOM 224 CB LYS A 15 -5.496 -1.442 -2.996 1.00 0.00 C ATOM 225 CG LYS A 15 -6.278 -0.147 -2.762 1.00 0.00 C ATOM 226 CD LYS A 15 -7.610 -0.471 -2.083 1.00 0.00 C ATOM 227 CE LYS A 15 -8.406 -1.438 -2.963 1.00 0.00 C ATOM 228 NZ LYS A 15 -9.780 -0.864 -3.020 1.00 0.00 N ATOM 0 H LYS A 15 -3.396 -2.896 -2.958 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.498 -0.784 -4.822 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.122 -2.169 -3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.215 -1.887 -2.041 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.697 0.534 -2.140 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.455 0.360 -3.711 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.433 -0.915 -1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.180 0.444 -1.920 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.969 -1.517 -3.959 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.415 -2.442 -2.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.386 -1.472 -3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.173 -0.808 -2.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.741 0.089 -3.435 1.00 0.00 H new ATOM 242 N CYS A 16 -2.238 -0.392 -2.678 1.00 0.00 N ATOM 243 CA CYS A 16 -1.375 0.632 -2.020 1.00 0.00 C ATOM 244 C CYS A 16 -1.391 1.923 -2.838 1.00 0.00 C ATOM 245 O CYS A 16 -1.535 1.901 -4.044 1.00 0.00 O ATOM 246 CB CYS A 16 0.034 0.028 -2.004 1.00 0.00 C ATOM 247 SG CYS A 16 1.146 1.119 -1.076 1.00 0.00 S ATOM 0 H CYS A 16 -1.846 -1.333 -2.714 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.719 0.877 -1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.012 -0.961 -1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.399 -0.099 -3.023 1.00 0.00 H new ATOM 252 N CYS A 17 -1.244 3.048 -2.196 1.00 0.00 N ATOM 253 CA CYS A 17 -1.248 4.334 -2.945 1.00 0.00 C ATOM 254 C CYS A 17 -0.260 4.244 -4.108 1.00 0.00 C ATOM 255 O CYS A 17 0.357 3.220 -4.327 1.00 0.00 O ATOM 256 CB CYS A 17 -0.801 5.381 -1.926 1.00 0.00 C ATOM 257 SG CYS A 17 -1.970 5.416 -0.546 1.00 0.00 S ATOM 0 H CYS A 17 -1.122 3.132 -1.187 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.222 4.580 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.200 5.147 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.748 6.363 -2.397 1.00 0.00 H new ATOM 262 N ARG A 18 -0.096 5.296 -4.861 1.00 0.00 N ATOM 263 CA ARG A 18 0.858 5.227 -6.002 1.00 0.00 C ATOM 264 C ARG A 18 2.119 6.076 -5.783 1.00 0.00 C ATOM 265 O ARG A 18 2.732 6.490 -6.748 1.00 0.00 O ATOM 266 CB ARG A 18 0.077 5.755 -7.196 1.00 0.00 C ATOM 267 CG ARG A 18 0.042 4.677 -8.270 1.00 0.00 C ATOM 268 CD ARG A 18 -0.595 3.412 -7.686 1.00 0.00 C ATOM 269 NE ARG A 18 -1.857 3.223 -8.453 1.00 0.00 N ATOM 270 CZ ARG A 18 -2.914 2.739 -7.859 1.00 0.00 C ATOM 271 NH1 ARG A 18 -3.116 1.451 -7.832 1.00 0.00 N ATOM 272 NH2 ARG A 18 -3.768 3.546 -7.291 1.00 0.00 N ATOM 0 H ARG A 18 -0.574 6.189 -4.738 1.00 0.00 H new ATOM 0 HA ARG A 18 1.217 4.207 -6.136 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.936 6.023 -6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.545 6.660 -7.584 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.529 5.023 -9.132 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.051 4.463 -8.621 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.065 2.552 -7.795 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.795 3.527 -6.621 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.896 3.471 -9.442 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.448 0.821 -8.275 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.942 1.074 -7.368 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.609 4.553 -7.312 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.594 3.169 -6.827 1.00 0.00 H new ATOM 286 N PRO A 19 2.502 6.302 -4.551 1.00 0.00 N ATOM 287 CA PRO A 19 3.724 7.089 -4.309 1.00 0.00 C ATOM 288 C PRO A 19 4.945 6.198 -4.539 1.00 0.00 C ATOM 289 O PRO A 19 5.781 6.041 -3.672 1.00 0.00 O ATOM 290 CB PRO A 19 3.619 7.490 -2.844 1.00 0.00 C ATOM 291 CG PRO A 19 2.753 6.445 -2.216 1.00 0.00 C ATOM 292 CD PRO A 19 1.869 5.879 -3.298 1.00 0.00 C ATOM 0 HA PRO A 19 3.825 7.954 -4.965 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.601 7.523 -2.373 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.180 8.482 -2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.363 5.660 -1.769 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.151 6.876 -1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.807 4.793 -3.232 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.851 6.261 -3.219 1.00 0.00 H new ATOM 300 N LYS A 20 5.037 5.595 -5.694 1.00 0.00 N ATOM 301 CA LYS A 20 6.189 4.695 -5.978 1.00 0.00 C ATOM 302 C LYS A 20 6.212 3.546 -4.965 1.00 0.00 C ATOM 303 O LYS A 20 7.225 3.264 -4.356 1.00 0.00 O ATOM 304 CB LYS A 20 7.436 5.574 -5.835 1.00 0.00 C ATOM 305 CG LYS A 20 7.741 6.250 -7.172 1.00 0.00 C ATOM 306 CD LYS A 20 8.430 7.594 -6.921 1.00 0.00 C ATOM 307 CE LYS A 20 9.428 7.875 -8.047 1.00 0.00 C ATOM 308 NZ LYS A 20 8.859 9.035 -8.788 1.00 0.00 N ATOM 0 H LYS A 20 4.362 5.688 -6.453 1.00 0.00 H new ATOM 0 HA LYS A 20 6.131 4.246 -6.970 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.276 6.327 -5.063 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.286 4.969 -5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.381 5.609 -7.778 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.819 6.401 -7.733 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.688 8.391 -6.871 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.945 7.577 -5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.416 8.107 -7.649 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.542 7.008 -8.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.489 9.286 -9.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.922 8.783 -9.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.768 9.847 -8.145 1.00 0.00 H new ATOM 322 N LEU A 21 5.101 2.878 -4.783 1.00 0.00 N ATOM 323 CA LEU A 21 5.067 1.746 -3.809 1.00 0.00 C ATOM 324 C LEU A 21 4.680 0.443 -4.509 1.00 0.00 C ATOM 325 O LEU A 21 4.222 0.436 -5.634 1.00 0.00 O ATOM 326 CB LEU A 21 4.002 2.111 -2.781 1.00 0.00 C ATOM 327 CG LEU A 21 4.422 3.365 -2.015 1.00 0.00 C ATOM 328 CD1 LEU A 21 3.488 3.562 -0.819 1.00 0.00 C ATOM 329 CD2 LEU A 21 5.858 3.197 -1.515 1.00 0.00 C ATOM 0 H LEU A 21 4.221 3.066 -5.264 1.00 0.00 H new ATOM 0 HA LEU A 21 6.044 1.593 -3.351 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.048 2.282 -3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.856 1.283 -2.087 1.00 0.00 H new ATOM 0 HG LEU A 21 4.364 4.233 -2.672 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.784 4.456 -0.270 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.463 3.676 -1.173 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.551 2.695 -0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.160 4.090 -0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.915 2.331 -0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.524 3.049 -2.365 1.00 0.00 H new ATOM 341 N LYS A 22 4.850 -0.659 -3.835 1.00 0.00 N ATOM 342 CA LYS A 22 4.485 -1.969 -4.431 1.00 0.00 C ATOM 343 C LYS A 22 4.364 -3.033 -3.333 1.00 0.00 C ATOM 344 O LYS A 22 5.170 -3.088 -2.426 1.00 0.00 O ATOM 345 CB LYS A 22 5.627 -2.305 -5.391 1.00 0.00 C ATOM 346 CG LYS A 22 5.120 -3.256 -6.477 1.00 0.00 C ATOM 347 CD LYS A 22 6.261 -3.577 -7.446 1.00 0.00 C ATOM 348 CE LYS A 22 6.690 -5.036 -7.269 1.00 0.00 C ATOM 349 NZ LYS A 22 5.705 -5.826 -8.060 1.00 0.00 N ATOM 0 H LYS A 22 5.229 -0.707 -2.889 1.00 0.00 H new ATOM 0 HA LYS A 22 3.525 -1.936 -4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.015 -1.393 -5.844 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.451 -2.765 -4.846 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.743 -4.174 -6.025 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.289 -2.801 -7.015 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.939 -3.404 -8.473 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.106 -2.914 -7.261 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.706 -5.195 -7.631 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.677 -5.327 -6.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.933 -6.838 -7.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.748 -5.660 -7.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.745 -5.533 -9.057 1.00 0.00 H new ATOM 363 N CYS A 23 3.364 -3.876 -3.407 1.00 0.00 N ATOM 364 CA CYS A 23 3.201 -4.934 -2.362 1.00 0.00 C ATOM 365 C CYS A 23 4.563 -5.520 -1.984 1.00 0.00 C ATOM 366 O CYS A 23 5.478 -5.563 -2.782 1.00 0.00 O ATOM 367 CB CYS A 23 2.321 -6.014 -3.000 1.00 0.00 C ATOM 368 SG CYS A 23 1.963 -7.299 -1.776 1.00 0.00 S ATOM 0 H CYS A 23 2.657 -3.878 -4.142 1.00 0.00 H new ATOM 0 HA CYS A 23 2.755 -4.535 -1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.392 -5.574 -3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.827 -6.448 -3.862 1.00 0.00 H new ATOM 373 N SER A 24 4.703 -5.966 -0.768 1.00 0.00 N ATOM 374 CA SER A 24 6.001 -6.543 -0.326 1.00 0.00 C ATOM 375 C SER A 24 5.763 -7.841 0.450 1.00 0.00 C ATOM 376 O SER A 24 5.097 -7.856 1.473 1.00 0.00 O ATOM 377 CB SER A 24 6.613 -5.482 0.583 1.00 0.00 C ATOM 378 OG SER A 24 7.592 -4.749 -0.141 1.00 0.00 O ATOM 0 H SER A 24 3.971 -5.955 -0.058 1.00 0.00 H new ATOM 0 HA SER A 24 6.653 -6.788 -1.164 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.837 -4.810 0.950 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.066 -5.952 1.456 1.00 0.00 H new ATOM 0 HG SER A 24 8.363 -4.572 0.438 1.00 0.00 H new ATOM 384 N LYS A 25 6.309 -8.927 -0.034 1.00 0.00 N ATOM 385 CA LYS A 25 6.134 -10.235 0.660 1.00 0.00 C ATOM 386 C LYS A 25 6.773 -10.178 2.047 1.00 0.00 C ATOM 387 O LYS A 25 6.459 -10.963 2.920 1.00 0.00 O ATOM 388 CB LYS A 25 6.863 -11.249 -0.223 1.00 0.00 C ATOM 389 CG LYS A 25 5.844 -12.156 -0.918 1.00 0.00 C ATOM 390 CD LYS A 25 6.500 -12.823 -2.130 1.00 0.00 C ATOM 391 CE LYS A 25 5.555 -13.880 -2.707 1.00 0.00 C ATOM 392 NZ LYS A 25 4.643 -13.128 -3.613 1.00 0.00 N ATOM 0 H LYS A 25 6.871 -8.962 -0.884 1.00 0.00 H new ATOM 0 HA LYS A 25 5.085 -10.496 0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.468 -10.730 -0.966 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.545 -11.848 0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.482 -12.914 -0.223 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.978 -11.574 -1.234 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.732 -12.075 -2.888 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.443 -13.284 -1.838 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.106 -14.648 -3.250 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.999 -14.385 -1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.717 -13.601 -3.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.524 -12.158 -3.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.050 -13.100 -4.570 1.00 0.00 H new ATOM 406 N LEU A 26 7.672 -9.254 2.256 1.00 0.00 N ATOM 407 CA LEU A 26 8.335 -9.143 3.586 1.00 0.00 C ATOM 408 C LEU A 26 7.300 -9.316 4.698 1.00 0.00 C ATOM 409 O LEU A 26 7.548 -9.965 5.696 1.00 0.00 O ATOM 410 CB LEU A 26 8.926 -7.734 3.614 1.00 0.00 C ATOM 411 CG LEU A 26 10.305 -7.749 2.953 1.00 0.00 C ATOM 412 CD1 LEU A 26 10.593 -6.378 2.336 1.00 0.00 C ATOM 413 CD2 LEU A 26 11.368 -8.067 4.006 1.00 0.00 C ATOM 0 H LEU A 26 7.976 -8.571 1.562 1.00 0.00 H new ATOM 0 HA LEU A 26 9.099 -9.906 3.739 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.267 -7.041 3.091 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.007 -7.382 4.642 1.00 0.00 H new ATOM 0 HG LEU A 26 10.325 -8.509 2.172 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.576 -6.390 1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.835 -6.150 1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.573 -5.617 3.116 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.352 -8.078 3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.346 -7.306 4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.164 -9.043 4.446 1.00 0.00 H new ATOM 425 N PHE A 27 6.139 -8.745 4.532 1.00 0.00 N ATOM 426 CA PHE A 27 5.085 -8.882 5.576 1.00 0.00 C ATOM 427 C PHE A 27 3.696 -8.808 4.946 1.00 0.00 C ATOM 428 O PHE A 27 2.707 -8.625 5.626 1.00 0.00 O ATOM 429 CB PHE A 27 5.301 -7.705 6.516 1.00 0.00 C ATOM 430 CG PHE A 27 6.479 -7.999 7.406 1.00 0.00 C ATOM 431 CD1 PHE A 27 6.376 -8.984 8.395 1.00 0.00 C ATOM 432 CD2 PHE A 27 7.677 -7.298 7.237 1.00 0.00 C ATOM 433 CE1 PHE A 27 7.471 -9.266 9.218 1.00 0.00 C ATOM 434 CE2 PHE A 27 8.774 -7.580 8.059 1.00 0.00 C ATOM 435 CZ PHE A 27 8.671 -8.564 9.049 1.00 0.00 C ATOM 0 H PHE A 27 5.875 -8.189 3.718 1.00 0.00 H new ATOM 0 HA PHE A 27 5.148 -9.839 6.095 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.479 -6.794 5.944 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.408 -7.534 7.117 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.451 -9.526 8.523 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.756 -6.539 6.472 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.391 -10.024 9.983 1.00 0.00 H new ATOM 0 HE2 PHE A 27 9.700 -7.039 7.929 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.518 -8.782 9.683 1.00 0.00 H new ATOM 445 N LYS A 28 3.613 -8.955 3.650 1.00 0.00 N ATOM 446 CA LYS A 28 2.285 -8.902 2.967 1.00 0.00 C ATOM 447 C LYS A 28 1.776 -7.461 2.936 1.00 0.00 C ATOM 448 O LYS A 28 0.589 -7.210 2.837 1.00 0.00 O ATOM 449 CB LYS A 28 1.344 -9.787 3.801 1.00 0.00 C ATOM 450 CG LYS A 28 2.094 -11.022 4.323 1.00 0.00 C ATOM 451 CD LYS A 28 1.442 -12.287 3.762 1.00 0.00 C ATOM 452 CE LYS A 28 0.435 -12.839 4.772 1.00 0.00 C ATOM 453 NZ LYS A 28 -0.783 -13.144 3.971 1.00 0.00 N ATOM 0 H LYS A 28 4.410 -9.110 3.032 1.00 0.00 H new ATOM 0 HA LYS A 28 2.344 -9.251 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.944 -9.215 4.639 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.494 -10.099 3.194 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.142 -10.977 4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.072 -11.041 5.413 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.941 -12.063 2.820 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.204 -13.036 3.547 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.818 -13.733 5.264 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.221 -12.111 5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.521 -13.528 4.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.129 -12.273 3.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.550 -13.844 3.238 1.00 0.00 H new ATOM 467 N LEU A 29 2.667 -6.510 3.008 1.00 0.00 N ATOM 468 CA LEU A 29 2.234 -5.082 2.975 1.00 0.00 C ATOM 469 C LEU A 29 2.896 -4.377 1.796 1.00 0.00 C ATOM 470 O LEU A 29 3.768 -4.921 1.157 1.00 0.00 O ATOM 471 CB LEU A 29 2.695 -4.481 4.305 1.00 0.00 C ATOM 472 CG LEU A 29 2.374 -5.455 5.439 1.00 0.00 C ATOM 473 CD1 LEU A 29 2.852 -4.872 6.769 1.00 0.00 C ATOM 474 CD2 LEU A 29 0.862 -5.682 5.503 1.00 0.00 C ATOM 0 H LEU A 29 3.673 -6.658 3.088 1.00 0.00 H new ATOM 0 HA LEU A 29 1.156 -4.975 2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.766 -4.281 4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.197 -3.527 4.478 1.00 0.00 H new ATOM 0 HG LEU A 29 2.881 -6.402 5.254 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.622 -5.568 7.575 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.929 -4.707 6.728 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.347 -3.924 6.953 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.632 -6.376 6.311 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.359 -4.733 5.686 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.516 -6.099 4.557 1.00 0.00 H new ATOM 486 N CYS A 30 2.481 -3.186 1.484 1.00 0.00 N ATOM 487 CA CYS A 30 3.084 -2.483 0.322 1.00 0.00 C ATOM 488 C CYS A 30 4.254 -1.591 0.747 1.00 0.00 C ATOM 489 O CYS A 30 4.170 -0.846 1.701 1.00 0.00 O ATOM 490 CB CYS A 30 1.926 -1.676 -0.276 1.00 0.00 C ATOM 491 SG CYS A 30 1.815 -0.023 0.453 1.00 0.00 S ATOM 0 H CYS A 30 1.754 -2.670 1.980 1.00 0.00 H new ATOM 0 HA CYS A 30 3.515 -3.173 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.061 -1.590 -1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.989 -2.209 -0.114 1.00 0.00 H new ATOM 496 N ASN A 31 5.344 -1.666 0.033 1.00 0.00 N ATOM 497 CA ASN A 31 6.527 -0.825 0.382 1.00 0.00 C ATOM 498 C ASN A 31 7.410 -0.607 -0.843 1.00 0.00 C ATOM 499 O ASN A 31 7.209 -1.191 -1.891 1.00 0.00 O ATOM 500 CB ASN A 31 7.288 -1.623 1.441 1.00 0.00 C ATOM 501 CG ASN A 31 8.705 -1.072 1.603 1.00 0.00 C ATOM 502 OD1 ASN A 31 9.568 -1.333 0.788 1.00 0.00 O ATOM 503 ND2 ASN A 31 8.986 -0.315 2.629 1.00 0.00 N ATOM 0 H ASN A 31 5.468 -2.273 -0.777 1.00 0.00 H new ATOM 0 HA ASN A 31 6.230 0.160 0.742 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.760 -1.573 2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.330 -2.674 1.154 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.929 0.056 2.746 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.263 -0.095 3.314 1.00 0.00 H new