USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 357 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 2 HIS : no HD1:sc= -0.227 X(o=-0.23,f=0) USER MOD Single : A 5 LYS NZ :NH3+ -165:sc= 0.59 (180deg=0.295) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0187) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0129 USER MOD Single : A 16 ASN : amide:sc= -0.454 X(o=-0.45,f=-0.54) USER MOD Single : A 22 MET CE :methyl 171:sc= 0 (180deg=-0.0983) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.736 K(o=0.74,f=-0.095) USER MOD Single : A 30 SER OG : rot 65:sc= 0.955 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -109:sc= 0.914 (180deg=-0.0319) USER MOD Single : A 37 GLN : amide:sc= -0.0809 X(o=-0.081,f=-0.081) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0652 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0668 USER MOD Single : A 48 ASN : amide:sc= -0.286 X(o=-0.29,f=-0.0076) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -10.708 -11.735 -10.476 1.00 0.00 N ATOM 15 CA HIS A 2 -10.252 -11.765 -9.094 1.00 0.00 C ATOM 16 C HIS A 2 -8.931 -11.005 -8.951 1.00 0.00 C ATOM 17 O HIS A 2 -8.352 -10.557 -9.939 1.00 0.00 O ATOM 18 CB HIS A 2 -10.150 -13.211 -8.580 1.00 0.00 C ATOM 19 CG HIS A 2 -8.798 -13.844 -8.792 1.00 0.00 C ATOM 20 ND1 HIS A 2 -8.444 -14.513 -9.952 1.00 0.00 N ATOM 21 CD2 HIS A 2 -7.689 -13.898 -7.983 1.00 0.00 C ATOM 22 CE1 HIS A 2 -7.175 -14.928 -9.796 1.00 0.00 C ATOM 23 NE2 HIS A 2 -6.658 -14.589 -8.613 1.00 0.00 N ATOM 0 HA HIS A 2 -10.989 -11.259 -8.470 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.383 -13.224 -7.515 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -10.906 -13.817 -9.079 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.626 -13.465 -6.996 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -6.631 -15.478 -10.549 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -5.725 -14.790 -8.254 1.00 0.00 H new ATOM 31 N LEU A 3 -8.473 -10.884 -7.701 1.00 0.00 N ATOM 32 CA LEU A 3 -7.307 -10.126 -7.285 1.00 0.00 C ATOM 33 C LEU A 3 -6.065 -11.014 -7.328 1.00 0.00 C ATOM 34 O LEU A 3 -5.717 -11.642 -6.328 1.00 0.00 O ATOM 35 CB LEU A 3 -7.552 -9.601 -5.863 1.00 0.00 C ATOM 36 CG LEU A 3 -8.888 -8.865 -5.697 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.964 -8.338 -4.263 1.00 0.00 C ATOM 38 CD2 LEU A 3 -9.029 -7.724 -6.709 1.00 0.00 C ATOM 0 H LEU A 3 -8.937 -11.340 -6.916 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.142 -9.286 -7.959 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.520 -10.438 -5.166 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.740 -8.927 -5.589 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.711 -9.554 -5.887 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.906 -7.810 -4.119 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.906 -9.173 -3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.134 -7.655 -4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.987 -7.224 -6.563 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.220 -7.008 -6.565 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.981 -8.127 -7.721 1.00 0.00 H new ATOM 50 N VAL A 4 -5.393 -11.066 -8.482 1.00 0.00 N ATOM 51 CA VAL A 4 -4.187 -11.869 -8.652 1.00 0.00 C ATOM 52 C VAL A 4 -2.970 -11.011 -8.310 1.00 0.00 C ATOM 53 O VAL A 4 -2.959 -9.820 -8.611 1.00 0.00 O ATOM 54 CB VAL A 4 -4.129 -12.462 -10.070 1.00 0.00 C ATOM 55 CG1 VAL A 4 -3.746 -11.433 -11.140 1.00 0.00 C ATOM 56 CG2 VAL A 4 -3.152 -13.641 -10.124 1.00 0.00 C ATOM 0 H VAL A 4 -5.671 -10.554 -9.319 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.196 -12.720 -7.971 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.139 -12.804 -10.294 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.723 -11.916 -12.117 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.481 -10.628 -11.150 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.762 -11.023 -10.915 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.126 -14.046 -11.136 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.155 -13.301 -9.844 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.479 -14.416 -9.431 1.00 0.00 H new ATOM 66 N LYS A 5 -1.955 -11.609 -7.677 1.00 0.00 N ATOM 67 CA LYS A 5 -0.742 -10.916 -7.263 1.00 0.00 C ATOM 68 C LYS A 5 -0.076 -10.239 -8.466 1.00 0.00 C ATOM 69 O LYS A 5 0.100 -10.869 -9.508 1.00 0.00 O ATOM 70 CB LYS A 5 0.216 -11.906 -6.571 1.00 0.00 C ATOM 71 CG LYS A 5 0.511 -11.497 -5.124 1.00 0.00 C ATOM 72 CD LYS A 5 1.463 -10.296 -5.065 1.00 0.00 C ATOM 73 CE LYS A 5 1.574 -9.740 -3.643 1.00 0.00 C ATOM 74 NZ LYS A 5 0.322 -9.100 -3.203 1.00 0.00 N ATOM 0 H LYS A 5 -1.958 -12.600 -7.437 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.000 -10.136 -6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.221 -12.904 -6.584 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.150 -11.960 -7.131 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.422 -11.249 -4.617 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.951 -12.339 -4.589 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.450 -10.595 -5.419 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.107 -9.514 -5.736 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.829 -10.547 -2.957 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.387 -9.015 -3.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.506 -8.522 -2.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.044 -8.493 -3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.381 -9.832 -2.976 1.00 0.00 H new ATOM 88 N CYS A 6 0.284 -8.957 -8.318 1.00 0.00 N ATOM 89 CA CYS A 6 0.958 -8.190 -9.358 1.00 0.00 C ATOM 90 C CYS A 6 2.283 -8.858 -9.732 1.00 0.00 C ATOM 91 O CYS A 6 3.049 -9.245 -8.849 1.00 0.00 O ATOM 92 CB CYS A 6 1.216 -6.761 -8.868 1.00 0.00 C ATOM 93 SG CYS A 6 -0.270 -5.800 -8.499 1.00 0.00 S ATOM 0 H CYS A 6 0.112 -8.425 -7.465 1.00 0.00 H new ATOM 0 HA CYS A 6 0.319 -8.156 -10.240 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.833 -6.807 -7.971 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.794 -6.232 -9.626 1.00 0.00 H new ATOM 98 N ALA A 7 2.553 -8.984 -11.038 1.00 0.00 N ATOM 99 CA ALA A 7 3.819 -9.500 -11.546 1.00 0.00 C ATOM 100 C ALA A 7 4.958 -8.551 -11.164 1.00 0.00 C ATOM 101 O ALA A 7 4.706 -7.412 -10.790 1.00 0.00 O ATOM 102 CB ALA A 7 3.731 -9.662 -13.066 1.00 0.00 C ATOM 0 H ALA A 7 1.892 -8.728 -11.771 1.00 0.00 H new ATOM 0 HA ALA A 7 4.023 -10.475 -11.103 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.677 -10.048 -13.446 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.930 -10.359 -13.312 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.523 -8.695 -13.524 1.00 0.00 H new ATOM 108 N GLU A 8 6.210 -9.013 -11.251 1.00 0.00 N ATOM 109 CA GLU A 8 7.389 -8.266 -10.822 1.00 0.00 C ATOM 110 C GLU A 8 7.526 -6.869 -11.440 1.00 0.00 C ATOM 111 O GLU A 8 8.055 -5.969 -10.793 1.00 0.00 O ATOM 112 CB GLU A 8 8.664 -9.095 -11.007 1.00 0.00 C ATOM 113 CG GLU A 8 9.093 -9.327 -12.465 1.00 0.00 C ATOM 114 CD GLU A 8 8.076 -10.141 -13.260 1.00 0.00 C ATOM 115 OE1 GLU A 8 8.018 -11.367 -13.022 1.00 0.00 O ATOM 116 OE2 GLU A 8 7.365 -9.524 -14.082 1.00 0.00 O ATOM 0 H GLU A 8 6.432 -9.934 -11.629 1.00 0.00 H new ATOM 0 HA GLU A 8 7.240 -8.081 -9.758 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.479 -8.599 -10.481 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.519 -10.064 -10.530 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.241 -8.364 -12.953 1.00 0.00 H new ATOM 0 HG3 GLU A 8 10.054 -9.842 -12.478 1.00 0.00 H new ATOM 123 N LYS A 9 7.057 -6.674 -12.677 1.00 0.00 N ATOM 124 CA LYS A 9 7.043 -5.358 -13.306 1.00 0.00 C ATOM 125 C LYS A 9 6.149 -4.384 -12.528 1.00 0.00 C ATOM 126 O LYS A 9 6.430 -3.188 -12.492 1.00 0.00 O ATOM 127 CB LYS A 9 6.547 -5.479 -14.753 1.00 0.00 C ATOM 128 CG LYS A 9 7.549 -6.240 -15.631 1.00 0.00 C ATOM 129 CD LYS A 9 7.111 -6.293 -17.100 1.00 0.00 C ATOM 130 CE LYS A 9 5.830 -7.112 -17.300 1.00 0.00 C ATOM 131 NZ LYS A 9 5.521 -7.275 -18.730 1.00 0.00 N ATOM 0 H LYS A 9 6.680 -7.420 -13.262 1.00 0.00 H new ATOM 0 HA LYS A 9 8.060 -4.965 -13.301 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.586 -5.993 -14.767 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.382 -4.484 -15.166 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.526 -5.761 -15.562 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.664 -7.255 -15.251 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.951 -5.279 -17.465 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.912 -6.725 -17.700 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.945 -8.092 -16.836 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.997 -6.618 -16.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.650 -7.833 -18.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.388 -6.340 -19.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.307 -7.768 -19.201 1.00 0.00 H new ATOM 145 N GLU A 10 5.076 -4.902 -11.917 1.00 0.00 N ATOM 146 CA GLU A 10 4.052 -4.138 -11.225 1.00 0.00 C ATOM 147 C GLU A 10 4.031 -4.347 -9.708 1.00 0.00 C ATOM 148 O GLU A 10 3.269 -3.650 -9.044 1.00 0.00 O ATOM 149 CB GLU A 10 2.682 -4.501 -11.809 1.00 0.00 C ATOM 150 CG GLU A 10 2.557 -4.151 -13.297 1.00 0.00 C ATOM 151 CD GLU A 10 2.738 -2.658 -13.553 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.955 -1.879 -12.967 1.00 0.00 O ATOM 153 OE2 GLU A 10 3.659 -2.321 -14.328 1.00 0.00 O ATOM 0 H GLU A 10 4.898 -5.906 -11.895 1.00 0.00 H new ATOM 0 HA GLU A 10 4.289 -3.086 -11.381 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.507 -5.569 -11.676 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.905 -3.979 -11.251 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.303 -4.708 -13.864 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.579 -4.465 -13.662 1.00 0.00 H new ATOM 160 N LYS A 11 4.828 -5.258 -9.126 1.00 0.00 N ATOM 161 CA LYS A 11 4.842 -5.417 -7.671 1.00 0.00 C ATOM 162 C LYS A 11 5.256 -4.113 -6.977 1.00 0.00 C ATOM 163 O LYS A 11 4.884 -3.873 -5.830 1.00 0.00 O ATOM 164 CB LYS A 11 5.716 -6.606 -7.245 1.00 0.00 C ATOM 165 CG LYS A 11 7.217 -6.343 -7.403 1.00 0.00 C ATOM 166 CD LYS A 11 8.034 -7.568 -6.976 1.00 0.00 C ATOM 167 CE LYS A 11 9.513 -7.403 -7.343 1.00 0.00 C ATOM 168 NZ LYS A 11 10.135 -6.269 -6.636 1.00 0.00 N ATOM 0 H LYS A 11 5.457 -5.882 -9.632 1.00 0.00 H new ATOM 0 HA LYS A 11 3.826 -5.643 -7.347 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.504 -6.849 -6.204 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.443 -7.479 -7.837 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.440 -6.096 -8.441 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.505 -5.481 -6.801 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.938 -7.716 -5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.635 -8.461 -7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.051 -8.320 -7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.605 -7.254 -8.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.150 -6.234 -6.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.683 -5.382 -6.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.011 -6.389 -5.610 1.00 0.00 H new ATOM 182 N THR A 12 6.016 -3.272 -7.689 1.00 0.00 N ATOM 183 CA THR A 12 6.506 -1.989 -7.217 1.00 0.00 C ATOM 184 C THR A 12 5.447 -0.888 -7.304 1.00 0.00 C ATOM 185 O THR A 12 5.641 0.169 -6.707 1.00 0.00 O ATOM 186 CB THR A 12 7.730 -1.589 -8.044 1.00 0.00 C ATOM 187 OG1 THR A 12 7.415 -1.609 -9.423 1.00 0.00 O ATOM 188 CG2 THR A 12 8.914 -2.528 -7.794 1.00 0.00 C ATOM 0 H THR A 12 6.312 -3.482 -8.642 1.00 0.00 H new ATOM 0 HA THR A 12 6.768 -2.100 -6.165 1.00 0.00 H new ATOM 0 HB THR A 12 8.013 -0.582 -7.737 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.204 -1.350 -9.943 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.764 -2.211 -8.399 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.187 -2.496 -6.739 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.635 -3.546 -8.066 1.00 0.00 H new ATOM 196 N PHE A 13 4.344 -1.116 -8.035 1.00 0.00 N ATOM 197 CA PHE A 13 3.245 -0.166 -8.187 1.00 0.00 C ATOM 198 C PHE A 13 2.771 0.372 -6.833 1.00 0.00 C ATOM 199 O PHE A 13 2.333 1.516 -6.752 1.00 0.00 O ATOM 200 CB PHE A 13 2.085 -0.835 -8.936 1.00 0.00 C ATOM 201 CG PHE A 13 0.851 0.034 -9.072 1.00 0.00 C ATOM 202 CD1 PHE A 13 0.857 1.142 -9.939 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.300 -0.253 -8.315 1.00 0.00 C ATOM 204 CE1 PHE A 13 -0.261 1.991 -10.003 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.404 0.613 -8.354 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.386 1.736 -9.199 1.00 0.00 C ATOM 0 H PHE A 13 4.194 -1.986 -8.545 1.00 0.00 H new ATOM 0 HA PHE A 13 3.607 0.684 -8.765 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.426 -1.121 -9.931 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.813 -1.754 -8.416 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.721 1.340 -10.556 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.334 -1.142 -7.702 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.256 2.840 -10.670 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.267 0.416 -7.735 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.235 2.402 -9.231 1.00 0.00 H new ATOM 216 N CYS A 14 2.879 -0.444 -5.777 1.00 0.00 N ATOM 217 CA CYS A 14 2.574 -0.056 -4.410 1.00 0.00 C ATOM 218 C CYS A 14 3.752 -0.466 -3.540 1.00 0.00 C ATOM 219 O CYS A 14 4.058 -1.650 -3.411 1.00 0.00 O ATOM 220 CB CYS A 14 1.252 -0.676 -3.963 1.00 0.00 C ATOM 221 SG CYS A 14 -0.181 0.067 -4.785 1.00 0.00 S ATOM 0 H CYS A 14 3.188 -1.412 -5.860 1.00 0.00 H new ATOM 0 HA CYS A 14 2.438 1.022 -4.323 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.269 -1.746 -4.169 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.147 -0.560 -2.884 1.00 0.00 H new ATOM 226 N VAL A 15 4.414 0.540 -2.964 1.00 0.00 N ATOM 227 CA VAL A 15 5.634 0.388 -2.191 1.00 0.00 C ATOM 228 C VAL A 15 5.330 0.158 -0.704 1.00 0.00 C ATOM 229 O VAL A 15 4.180 -0.061 -0.324 1.00 0.00 O ATOM 230 CB VAL A 15 6.530 1.614 -2.451 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.920 1.715 -3.932 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.871 2.931 -2.027 1.00 0.00 C ATOM 0 H VAL A 15 4.101 1.509 -3.029 1.00 0.00 H new ATOM 0 HA VAL A 15 6.176 -0.503 -2.509 1.00 0.00 H new ATOM 0 HB VAL A 15 7.420 1.462 -1.841 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.552 2.590 -4.083 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.465 0.818 -4.227 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.020 1.808 -4.540 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.548 3.760 -2.234 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.945 3.071 -2.585 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.650 2.900 -0.960 1.00 0.00 H new ATOM 242 N ASN A 16 6.380 0.197 0.129 1.00 0.00 N ATOM 243 CA ASN A 16 6.323 0.037 1.579 1.00 0.00 C ATOM 244 C ASN A 16 5.582 -1.241 1.981 1.00 0.00 C ATOM 245 O ASN A 16 4.734 -1.225 2.872 1.00 0.00 O ATOM 246 CB ASN A 16 5.741 1.295 2.237 1.00 0.00 C ATOM 247 CG ASN A 16 6.603 2.529 1.969 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.788 2.540 2.289 1.00 0.00 O ATOM 249 ND2 ASN A 16 6.017 3.575 1.384 1.00 0.00 N ATOM 0 H ASN A 16 7.330 0.348 -0.210 1.00 0.00 H new ATOM 0 HA ASN A 16 7.341 -0.080 1.952 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.733 1.468 1.861 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.658 1.137 3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.556 4.419 1.189 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.030 3.531 1.131 1.00 0.00 H new ATOM 256 N GLY A 17 5.913 -2.351 1.311 1.00 0.00 N ATOM 257 CA GLY A 17 5.319 -3.655 1.560 1.00 0.00 C ATOM 258 C GLY A 17 3.849 -3.737 1.144 1.00 0.00 C ATOM 259 O GLY A 17 3.147 -4.637 1.602 1.00 0.00 O ATOM 0 H GLY A 17 6.614 -2.361 0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.885 -4.414 1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.403 -3.889 2.621 1.00 0.00 H new ATOM 263 N GLY A 18 3.371 -2.816 0.294 1.00 0.00 N ATOM 264 CA GLY A 18 1.984 -2.802 -0.135 1.00 0.00 C ATOM 265 C GLY A 18 1.663 -4.033 -0.979 1.00 0.00 C ATOM 266 O GLY A 18 2.323 -4.277 -1.988 1.00 0.00 O ATOM 0 H GLY A 18 3.939 -2.069 -0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.330 -2.773 0.736 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.787 -1.899 -0.712 1.00 0.00 H new ATOM 270 N GLU A 19 0.656 -4.811 -0.559 1.00 0.00 N ATOM 271 CA GLU A 19 0.303 -6.068 -1.203 1.00 0.00 C ATOM 272 C GLU A 19 -0.516 -5.782 -2.452 1.00 0.00 C ATOM 273 O GLU A 19 -1.741 -5.709 -2.411 1.00 0.00 O ATOM 274 CB GLU A 19 -0.433 -6.984 -0.222 1.00 0.00 C ATOM 275 CG GLU A 19 0.544 -7.490 0.843 1.00 0.00 C ATOM 276 CD GLU A 19 1.521 -8.519 0.278 1.00 0.00 C ATOM 277 OE1 GLU A 19 1.044 -9.616 -0.087 1.00 0.00 O ATOM 278 OE2 GLU A 19 2.726 -8.190 0.215 1.00 0.00 O ATOM 0 H GLU A 19 0.066 -4.579 0.240 1.00 0.00 H new ATOM 0 HA GLU A 19 1.207 -6.595 -1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.253 -6.443 0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.873 -7.827 -0.756 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.101 -6.648 1.254 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.015 -7.934 1.666 1.00 0.00 H new ATOM 285 N CYS A 20 0.205 -5.615 -3.558 1.00 0.00 N ATOM 286 CA CYS A 20 -0.331 -5.256 -4.860 1.00 0.00 C ATOM 287 C CYS A 20 -1.051 -6.436 -5.504 1.00 0.00 C ATOM 288 O CYS A 20 -0.474 -7.516 -5.631 1.00 0.00 O ATOM 289 CB CYS A 20 0.823 -4.790 -5.761 1.00 0.00 C ATOM 290 SG CYS A 20 0.410 -4.182 -7.427 1.00 0.00 S ATOM 0 H CYS A 20 1.218 -5.732 -3.568 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.057 -4.452 -4.734 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.356 -3.996 -5.238 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.518 -5.622 -5.871 1.00 0.00 H new ATOM 295 N PHE A 21 -2.303 -6.216 -5.918 1.00 0.00 N ATOM 296 CA PHE A 21 -3.097 -7.175 -6.671 1.00 0.00 C ATOM 297 C PHE A 21 -3.648 -6.463 -7.902 1.00 0.00 C ATOM 298 O PHE A 21 -3.660 -5.234 -7.964 1.00 0.00 O ATOM 299 CB PHE A 21 -4.234 -7.787 -5.852 1.00 0.00 C ATOM 300 CG PHE A 21 -3.798 -8.467 -4.573 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.406 -9.817 -4.587 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.785 -7.747 -3.366 1.00 0.00 C ATOM 303 CE1 PHE A 21 -2.994 -10.444 -3.398 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.332 -8.361 -2.187 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.947 -9.712 -2.199 1.00 0.00 C ATOM 0 H PHE A 21 -2.798 -5.344 -5.731 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.454 -8.009 -6.954 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.948 -7.002 -5.604 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.760 -8.513 -6.472 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.421 -10.373 -5.513 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.123 -6.722 -3.345 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.714 -11.487 -3.406 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.280 -7.794 -1.270 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.615 -10.188 -1.288 1.00 0.00 H new ATOM 315 N MET A 22 -4.097 -7.253 -8.878 1.00 0.00 N ATOM 316 CA MET A 22 -4.565 -6.804 -10.176 1.00 0.00 C ATOM 317 C MET A 22 -5.875 -7.520 -10.479 1.00 0.00 C ATOM 318 O MET A 22 -5.962 -8.733 -10.287 1.00 0.00 O ATOM 319 CB MET A 22 -3.484 -7.142 -11.204 1.00 0.00 C ATOM 320 CG MET A 22 -3.832 -6.673 -12.618 1.00 0.00 C ATOM 321 SD MET A 22 -2.535 -7.015 -13.839 1.00 0.00 S ATOM 322 CE MET A 22 -2.683 -8.814 -13.977 1.00 0.00 C ATOM 0 H MET A 22 -4.144 -8.267 -8.774 1.00 0.00 H new ATOM 0 HA MET A 22 -4.747 -5.730 -10.201 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.544 -6.684 -10.897 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.325 -8.220 -11.214 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.755 -7.158 -12.936 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.026 -5.601 -12.598 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.067 -9.167 -14.804 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.348 -9.279 -13.050 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.724 -9.080 -14.161 1.00 0.00 H new ATOM 332 N VAL A 23 -6.890 -6.784 -10.948 1.00 0.00 N ATOM 333 CA VAL A 23 -8.151 -7.395 -11.338 1.00 0.00 C ATOM 334 C VAL A 23 -7.986 -7.990 -12.736 1.00 0.00 C ATOM 335 O VAL A 23 -7.673 -7.261 -13.677 1.00 0.00 O ATOM 336 CB VAL A 23 -9.323 -6.400 -11.299 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.628 -7.201 -11.418 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.361 -5.585 -10.001 1.00 0.00 C ATOM 0 H VAL A 23 -6.856 -5.771 -11.063 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.397 -8.178 -10.620 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.199 -5.696 -12.122 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.477 -6.518 -11.393 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.632 -7.752 -12.359 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.702 -7.902 -10.587 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.208 -4.899 -10.027 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.466 -6.259 -9.151 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.436 -5.017 -9.901 1.00 0.00 H new ATOM 348 N LYS A 24 -8.210 -9.303 -12.877 1.00 0.00 N ATOM 349 CA LYS A 24 -8.175 -9.990 -14.168 1.00 0.00 C ATOM 350 C LYS A 24 -9.509 -9.798 -14.893 1.00 0.00 C ATOM 351 O LYS A 24 -10.219 -10.754 -15.194 1.00 0.00 O ATOM 352 CB LYS A 24 -7.819 -11.467 -13.956 1.00 0.00 C ATOM 353 CG LYS A 24 -6.342 -11.608 -13.566 1.00 0.00 C ATOM 354 CD LYS A 24 -5.378 -11.562 -14.762 1.00 0.00 C ATOM 355 CE LYS A 24 -5.436 -12.836 -15.611 1.00 0.00 C ATOM 356 NZ LYS A 24 -4.411 -12.818 -16.668 1.00 0.00 N ATOM 0 H LYS A 24 -8.422 -9.919 -12.092 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.402 -9.561 -14.805 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.450 -11.892 -13.176 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.017 -12.030 -14.868 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.082 -10.810 -12.870 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.204 -12.550 -13.036 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.619 -10.702 -15.386 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.360 -11.417 -14.399 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.290 -13.708 -14.974 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.424 -12.932 -16.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.474 -13.693 -17.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.567 -11.998 -17.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.468 -12.750 -16.236 1.00 0.00 H new ATOM 370 N ASP A 25 -9.830 -8.531 -15.160 1.00 0.00 N ATOM 371 CA ASP A 25 -11.074 -8.074 -15.761 1.00 0.00 C ATOM 372 C ASP A 25 -10.824 -7.669 -17.214 1.00 0.00 C ATOM 373 O ASP A 25 -9.995 -6.799 -17.478 1.00 0.00 O ATOM 374 CB ASP A 25 -11.612 -6.897 -14.939 1.00 0.00 C ATOM 375 CG ASP A 25 -12.660 -6.096 -15.701 1.00 0.00 C ATOM 376 OD1 ASP A 25 -13.765 -6.642 -15.910 1.00 0.00 O ATOM 377 OD2 ASP A 25 -12.326 -4.949 -16.065 1.00 0.00 O ATOM 0 H ASP A 25 -9.194 -7.761 -14.951 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.816 -8.873 -15.760 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.046 -7.272 -14.012 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.786 -6.242 -14.662 1.00 0.00 H new ATOM 382 N LEU A 26 -11.558 -8.290 -18.147 1.00 0.00 N ATOM 383 CA LEU A 26 -11.440 -8.039 -19.578 1.00 0.00 C ATOM 384 C LEU A 26 -12.295 -6.827 -19.975 1.00 0.00 C ATOM 385 O LEU A 26 -13.208 -6.931 -20.792 1.00 0.00 O ATOM 386 CB LEU A 26 -11.812 -9.325 -20.336 1.00 0.00 C ATOM 387 CG LEU A 26 -11.486 -9.312 -21.843 1.00 0.00 C ATOM 388 CD1 LEU A 26 -9.978 -9.228 -22.111 1.00 0.00 C ATOM 389 CD2 LEU A 26 -12.035 -10.594 -22.479 1.00 0.00 C ATOM 0 H LEU A 26 -12.261 -8.992 -17.918 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.415 -7.784 -19.847 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.291 -10.164 -19.874 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.880 -9.505 -20.212 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.950 -8.426 -22.278 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.799 -9.222 -23.186 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.581 -8.313 -21.672 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.481 -10.090 -21.666 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.810 -10.596 -23.546 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.571 -11.461 -22.009 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.115 -10.638 -22.336 1.00 0.00 H new ATOM 401 N SER A 27 -11.994 -5.671 -19.374 1.00 0.00 N ATOM 402 CA SER A 27 -12.604 -4.384 -19.688 1.00 0.00 C ATOM 403 C SER A 27 -11.576 -3.296 -19.385 1.00 0.00 C ATOM 404 O SER A 27 -11.234 -2.499 -20.257 1.00 0.00 O ATOM 405 CB SER A 27 -13.930 -4.193 -18.942 1.00 0.00 C ATOM 406 OG SER A 27 -14.540 -2.986 -19.349 1.00 0.00 O ATOM 0 H SER A 27 -11.296 -5.608 -18.633 1.00 0.00 H new ATOM 0 HA SER A 27 -12.870 -4.331 -20.744 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.595 -5.033 -19.143 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.753 -4.177 -17.867 1.00 0.00 H new ATOM 0 HG SER A 27 -15.387 -2.870 -18.871 1.00 0.00 H new ATOM 412 N ASN A 28 -11.071 -3.281 -18.145 1.00 0.00 N ATOM 413 CA ASN A 28 -10.003 -2.387 -17.728 1.00 0.00 C ATOM 414 C ASN A 28 -8.689 -2.836 -18.371 1.00 0.00 C ATOM 415 O ASN A 28 -8.540 -4.014 -18.698 1.00 0.00 O ATOM 416 CB ASN A 28 -9.855 -2.430 -16.201 1.00 0.00 C ATOM 417 CG ASN A 28 -10.935 -1.612 -15.508 1.00 0.00 C ATOM 418 OD1 ASN A 28 -10.714 -0.453 -15.166 1.00 0.00 O ATOM 419 ND2 ASN A 28 -12.101 -2.215 -15.288 1.00 0.00 N ATOM 0 H ASN A 28 -11.401 -3.898 -17.402 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.242 -1.371 -18.041 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.906 -3.464 -15.859 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.873 -2.049 -15.920 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.854 -1.713 -14.818 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.241 -3.179 -15.589 1.00 0.00 H new ATOM 426 N PRO A 29 -7.723 -1.921 -18.543 1.00 0.00 N ATOM 427 CA PRO A 29 -6.399 -2.257 -19.039 1.00 0.00 C ATOM 428 C PRO A 29 -5.676 -3.195 -18.066 1.00 0.00 C ATOM 429 O PRO A 29 -4.946 -4.070 -18.520 1.00 0.00 O ATOM 430 CB PRO A 29 -5.669 -0.920 -19.206 1.00 0.00 C ATOM 431 CG PRO A 29 -6.368 -0.001 -18.205 1.00 0.00 C ATOM 432 CD PRO A 29 -7.811 -0.503 -18.231 1.00 0.00 C ATOM 0 HA PRO A 29 -6.439 -2.794 -19.987 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.605 -1.014 -18.988 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.754 -0.541 -20.225 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.930 -0.080 -17.210 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.299 1.046 -18.501 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.300 -0.342 -17.270 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.398 0.028 -18.980 1.00 0.00 H new ATOM 440 N SER A 30 -5.899 -3.003 -16.753 1.00 0.00 N ATOM 441 CA SER A 30 -5.363 -3.749 -15.615 1.00 0.00 C ATOM 442 C SER A 30 -5.450 -2.828 -14.398 1.00 0.00 C ATOM 443 O SER A 30 -4.434 -2.301 -13.948 1.00 0.00 O ATOM 444 CB SER A 30 -3.913 -4.230 -15.819 1.00 0.00 C ATOM 445 OG SER A 30 -3.875 -5.472 -16.491 1.00 0.00 O ATOM 0 H SER A 30 -6.515 -2.253 -16.441 1.00 0.00 H new ATOM 0 HA SER A 30 -5.950 -4.658 -15.485 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.358 -3.487 -16.392 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.418 -4.322 -14.852 1.00 0.00 H new ATOM 0 HG SER A 30 -4.235 -5.365 -17.396 1.00 0.00 H new ATOM 451 N ARG A 31 -6.661 -2.622 -13.862 1.00 0.00 N ATOM 452 CA ARG A 31 -6.818 -1.819 -12.658 1.00 0.00 C ATOM 453 C ARG A 31 -6.258 -2.589 -11.460 1.00 0.00 C ATOM 454 O ARG A 31 -6.405 -3.809 -11.376 1.00 0.00 O ATOM 455 CB ARG A 31 -8.266 -1.346 -12.460 1.00 0.00 C ATOM 456 CG ARG A 31 -9.257 -2.450 -12.075 1.00 0.00 C ATOM 457 CD ARG A 31 -10.628 -1.822 -11.791 1.00 0.00 C ATOM 458 NE ARG A 31 -11.540 -2.737 -11.093 1.00 0.00 N ATOM 459 CZ ARG A 31 -12.223 -3.751 -11.648 1.00 0.00 C ATOM 460 NH1 ARG A 31 -12.021 -4.105 -12.923 1.00 0.00 N ATOM 461 NH2 ARG A 31 -13.121 -4.419 -10.912 1.00 0.00 N ATOM 0 H ARG A 31 -7.530 -2.997 -14.242 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.241 -0.900 -12.762 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.280 -0.579 -11.686 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.609 -0.875 -13.381 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.338 -3.180 -12.881 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.900 -2.985 -11.195 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.493 -0.923 -11.190 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.082 -1.512 -12.732 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.667 -2.588 -10.092 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.339 -3.602 -13.490 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.549 -4.878 -13.327 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.281 -4.156 -9.940 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.645 -5.191 -11.324 1.00 0.00 H new ATOM 475 N TYR A 32 -5.599 -1.862 -10.552 1.00 0.00 N ATOM 476 CA TYR A 32 -4.902 -2.423 -9.406 1.00 0.00 C ATOM 477 C TYR A 32 -5.671 -2.182 -8.110 1.00 0.00 C ATOM 478 O TYR A 32 -6.470 -1.252 -8.009 1.00 0.00 O ATOM 479 CB TYR A 32 -3.494 -1.828 -9.344 1.00 0.00 C ATOM 480 CG TYR A 32 -2.658 -2.148 -10.568 1.00 0.00 C ATOM 481 CD1 TYR A 32 -2.235 -3.470 -10.795 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.319 -1.140 -11.490 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.545 -3.798 -11.972 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.628 -1.469 -12.669 1.00 0.00 C ATOM 485 CZ TYR A 32 -1.281 -2.805 -12.931 1.00 0.00 C ATOM 486 OH TYR A 32 -0.697 -3.136 -14.118 1.00 0.00 O ATOM 0 H TYR A 32 -5.538 -0.845 -10.601 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.829 -3.504 -9.524 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.568 -0.746 -9.235 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.986 -2.204 -8.456 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.442 -4.235 -10.061 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.590 -0.114 -11.292 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.217 -4.813 -12.141 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.364 -0.694 -13.374 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.587 -2.330 -14.665 1.00 0.00 H new ATOM 496 N LEU A 33 -5.404 -3.041 -7.122 1.00 0.00 N ATOM 497 CA LEU A 33 -5.957 -2.980 -5.778 1.00 0.00 C ATOM 498 C LEU A 33 -4.835 -3.397 -4.833 1.00 0.00 C ATOM 499 O LEU A 33 -4.382 -4.539 -4.890 1.00 0.00 O ATOM 500 CB LEU A 33 -7.187 -3.897 -5.686 1.00 0.00 C ATOM 501 CG LEU A 33 -7.987 -3.752 -4.378 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.380 -4.361 -4.578 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.320 -4.444 -3.179 1.00 0.00 C ATOM 0 H LEU A 33 -4.769 -3.829 -7.249 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.303 -1.981 -5.510 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.847 -3.686 -6.527 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.862 -4.933 -5.787 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.038 -2.687 -4.152 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.955 -4.264 -3.657 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.894 -3.837 -5.384 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.282 -5.416 -4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.935 -4.304 -2.290 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.217 -5.509 -3.385 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.334 -4.010 -3.011 1.00 0.00 H new ATOM 515 N CYS A 34 -4.379 -2.470 -3.984 1.00 0.00 N ATOM 516 CA CYS A 34 -3.244 -2.678 -3.098 1.00 0.00 C ATOM 517 C CYS A 34 -3.686 -2.734 -1.641 1.00 0.00 C ATOM 518 O CYS A 34 -4.204 -1.749 -1.114 1.00 0.00 O ATOM 519 CB CYS A 34 -2.227 -1.555 -3.295 1.00 0.00 C ATOM 520 SG CYS A 34 -1.504 -1.482 -4.947 1.00 0.00 S ATOM 0 H CYS A 34 -4.798 -1.544 -3.897 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.784 -3.634 -3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.711 -0.602 -3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.425 -1.676 -2.566 1.00 0.00 H new ATOM 525 N LYS A 35 -3.467 -3.881 -0.988 1.00 0.00 N ATOM 526 CA LYS A 35 -3.723 -4.050 0.433 1.00 0.00 C ATOM 527 C LYS A 35 -2.504 -3.490 1.165 1.00 0.00 C ATOM 528 O LYS A 35 -1.611 -4.230 1.579 1.00 0.00 O ATOM 529 CB LYS A 35 -3.993 -5.523 0.766 1.00 0.00 C ATOM 530 CG LYS A 35 -5.251 -6.023 0.044 1.00 0.00 C ATOM 531 CD LYS A 35 -5.661 -7.405 0.568 1.00 0.00 C ATOM 532 CE LYS A 35 -6.890 -7.947 -0.171 1.00 0.00 C ATOM 533 NZ LYS A 35 -6.604 -8.245 -1.585 1.00 0.00 N ATOM 0 H LYS A 35 -3.104 -4.720 -1.441 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.618 -3.514 0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.136 -6.130 0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.115 -5.641 1.843 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.067 -5.315 0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.065 -6.075 -1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.830 -8.100 0.451 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.876 -7.341 1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.240 -8.852 0.325 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.698 -7.218 -0.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.081 -7.546 -2.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.578 -8.202 -1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.952 -9.198 -1.816 1.00 0.00 H new ATOM 547 N CYS A 36 -2.463 -2.159 1.293 1.00 0.00 N ATOM 548 CA CYS A 36 -1.326 -1.455 1.864 1.00 0.00 C ATOM 549 C CYS A 36 -1.235 -1.659 3.370 1.00 0.00 C ATOM 550 O CYS A 36 -2.226 -1.957 4.034 1.00 0.00 O ATOM 551 CB CYS A 36 -1.342 0.021 1.470 1.00 0.00 C ATOM 552 SG CYS A 36 -1.228 0.245 -0.322 1.00 0.00 S ATOM 0 H CYS A 36 -3.223 -1.545 1.001 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.417 -1.887 1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.258 0.484 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.511 0.534 1.953 1.00 0.00 H new ATOM 557 N GLN A 37 -0.016 -1.508 3.894 1.00 0.00 N ATOM 558 CA GLN A 37 0.286 -1.764 5.291 1.00 0.00 C ATOM 559 C GLN A 37 -0.349 -0.663 6.148 1.00 0.00 C ATOM 560 O GLN A 37 -0.479 0.468 5.678 1.00 0.00 O ATOM 561 CB GLN A 37 1.810 -1.848 5.473 1.00 0.00 C ATOM 562 CG GLN A 37 2.469 -2.880 4.542 1.00 0.00 C ATOM 563 CD GLN A 37 1.871 -4.278 4.692 1.00 0.00 C ATOM 564 OE1 GLN A 37 2.255 -5.024 5.589 1.00 0.00 O ATOM 565 NE2 GLN A 37 0.929 -4.641 3.817 1.00 0.00 N ATOM 0 H GLN A 37 0.791 -1.202 3.350 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.133 -2.717 5.614 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.247 -0.867 5.287 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.033 -2.106 6.508 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.360 -2.552 3.508 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.538 -2.922 4.752 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.636 -3.994 3.085 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.503 -5.566 3.881 1.00 0.00 H new ATOM 574 N PRO A 38 -0.768 -0.973 7.387 1.00 0.00 N ATOM 575 CA PRO A 38 -1.478 -0.038 8.244 1.00 0.00 C ATOM 576 C PRO A 38 -0.575 1.133 8.627 1.00 0.00 C ATOM 577 O PRO A 38 0.296 1.005 9.485 1.00 0.00 O ATOM 578 CB PRO A 38 -1.946 -0.847 9.455 1.00 0.00 C ATOM 579 CG PRO A 38 -0.959 -2.013 9.512 1.00 0.00 C ATOM 580 CD PRO A 38 -0.646 -2.267 8.038 1.00 0.00 C ATOM 0 HA PRO A 38 -2.335 0.411 7.742 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.918 -0.253 10.369 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.971 -1.195 9.332 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.063 -1.757 10.077 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.397 -2.890 9.989 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.357 -2.676 7.914 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.340 -2.990 7.608 1.00 0.00 H new ATOM 588 N GLY A 39 -0.808 2.269 7.965 1.00 0.00 N ATOM 589 CA GLY A 39 -0.097 3.520 8.165 1.00 0.00 C ATOM 590 C GLY A 39 0.547 4.023 6.876 1.00 0.00 C ATOM 591 O GLY A 39 1.671 4.518 6.922 1.00 0.00 O ATOM 0 H GLY A 39 -1.529 2.338 7.246 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.788 4.273 8.543 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.672 3.383 8.925 1.00 0.00 H new ATOM 595 N PHE A 40 -0.157 3.913 5.739 1.00 0.00 N ATOM 596 CA PHE A 40 0.284 4.451 4.459 1.00 0.00 C ATOM 597 C PHE A 40 -0.907 5.003 3.685 1.00 0.00 C ATOM 598 O PHE A 40 -2.022 4.497 3.806 1.00 0.00 O ATOM 599 CB PHE A 40 1.039 3.401 3.634 1.00 0.00 C ATOM 600 CG PHE A 40 2.449 3.176 4.134 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.489 4.008 3.681 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.720 2.168 5.077 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.760 3.926 4.273 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.001 2.065 5.645 1.00 0.00 C ATOM 605 CZ PHE A 40 5.013 2.963 5.265 1.00 0.00 C ATOM 0 H PHE A 40 -1.060 3.440 5.690 1.00 0.00 H new ATOM 0 HA PHE A 40 0.981 5.265 4.656 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.492 2.459 3.663 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.073 3.718 2.592 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.310 4.709 2.879 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.944 1.474 5.364 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.543 4.603 3.966 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.208 1.295 6.374 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.984 2.913 5.735 1.00 0.00 H new ATOM 615 N THR A 41 -0.651 6.047 2.889 1.00 0.00 N ATOM 616 CA THR A 41 -1.621 6.678 2.010 1.00 0.00 C ATOM 617 C THR A 41 -0.919 7.171 0.741 1.00 0.00 C ATOM 618 O THR A 41 0.302 7.073 0.612 1.00 0.00 O ATOM 619 CB THR A 41 -2.388 7.782 2.759 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.498 8.203 1.992 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.517 8.998 3.090 1.00 0.00 C ATOM 0 H THR A 41 0.269 6.484 2.843 1.00 0.00 H new ATOM 0 HA THR A 41 -2.372 5.954 1.695 1.00 0.00 H new ATOM 0 HB THR A 41 -2.715 7.347 3.704 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.983 8.904 2.475 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.115 9.741 3.618 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.684 8.688 3.721 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.131 9.431 2.167 1.00 0.00 H new ATOM 629 N GLY A 42 -1.714 7.698 -0.194 1.00 0.00 N ATOM 630 CA GLY A 42 -1.269 8.119 -1.511 1.00 0.00 C ATOM 631 C GLY A 42 -1.522 6.985 -2.504 1.00 0.00 C ATOM 632 O GLY A 42 -1.693 5.833 -2.104 1.00 0.00 O ATOM 0 H GLY A 42 -2.712 7.845 -0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.803 9.017 -1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.209 8.371 -1.488 1.00 0.00 H new ATOM 636 N ALA A 43 -1.554 7.318 -3.800 1.00 0.00 N ATOM 637 CA ALA A 43 -1.886 6.392 -4.879 1.00 0.00 C ATOM 638 C ALA A 43 -1.074 5.095 -4.808 1.00 0.00 C ATOM 639 O ALA A 43 -1.630 4.012 -4.978 1.00 0.00 O ATOM 640 CB ALA A 43 -1.674 7.087 -6.227 1.00 0.00 C ATOM 0 H ALA A 43 -1.345 8.260 -4.130 1.00 0.00 H new ATOM 0 HA ALA A 43 -2.933 6.110 -4.768 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.921 6.398 -7.035 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.318 7.965 -6.289 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.632 7.394 -6.318 1.00 0.00 H new ATOM 646 N ARG A 44 0.235 5.218 -4.557 1.00 0.00 N ATOM 647 CA ARG A 44 1.171 4.103 -4.503 1.00 0.00 C ATOM 648 C ARG A 44 1.593 3.775 -3.063 1.00 0.00 C ATOM 649 O ARG A 44 2.588 3.078 -2.870 1.00 0.00 O ATOM 650 CB ARG A 44 2.380 4.444 -5.386 1.00 0.00 C ATOM 651 CG ARG A 44 1.963 4.675 -6.847 1.00 0.00 C ATOM 652 CD ARG A 44 3.183 4.884 -7.747 1.00 0.00 C ATOM 653 NE ARG A 44 4.056 3.703 -7.763 1.00 0.00 N ATOM 654 CZ ARG A 44 5.191 3.611 -8.475 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.590 4.619 -9.263 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.936 2.502 -8.397 1.00 0.00 N ATOM 0 H ARG A 44 0.677 6.120 -4.382 1.00 0.00 H new ATOM 0 HA ARG A 44 0.684 3.204 -4.881 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.872 5.337 -5.001 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.107 3.633 -5.338 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.388 3.820 -7.203 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.310 5.546 -6.908 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.853 5.106 -8.762 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.748 5.749 -7.399 1.00 0.00 H new ATOM 0 HE ARG A 44 3.782 2.900 -7.196 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.030 5.469 -9.327 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.454 4.536 -9.799 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.641 1.731 -7.798 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.799 2.428 -8.936 1.00 0.00 H new ATOM 670 N CYS A 45 0.852 4.261 -2.053 1.00 0.00 N ATOM 671 CA CYS A 45 1.117 4.006 -0.637 1.00 0.00 C ATOM 672 C CYS A 45 2.551 4.387 -0.257 1.00 0.00 C ATOM 673 O CYS A 45 3.257 3.631 0.407 1.00 0.00 O ATOM 674 CB CYS A 45 0.735 2.564 -0.290 1.00 0.00 C ATOM 675 SG CYS A 45 -1.031 2.261 -0.557 1.00 0.00 S ATOM 0 H CYS A 45 0.036 4.854 -2.207 1.00 0.00 H new ATOM 0 HA CYS A 45 0.488 4.651 -0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.319 1.875 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.987 2.360 0.751 1.00 0.00 H new ATOM 680 N THR A 46 2.963 5.579 -0.700 1.00 0.00 N ATOM 681 CA THR A 46 4.286 6.157 -0.522 1.00 0.00 C ATOM 682 C THR A 46 4.367 6.983 0.762 1.00 0.00 C ATOM 683 O THR A 46 5.409 6.997 1.417 1.00 0.00 O ATOM 684 CB THR A 46 4.588 7.062 -1.727 1.00 0.00 C ATOM 685 OG1 THR A 46 3.466 7.876 -2.010 1.00 0.00 O ATOM 686 CG2 THR A 46 4.936 6.241 -2.970 1.00 0.00 C ATOM 0 H THR A 46 2.341 6.197 -1.222 1.00 0.00 H new ATOM 0 HA THR A 46 5.014 5.349 -0.449 1.00 0.00 H new ATOM 0 HB THR A 46 5.447 7.682 -1.469 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.665 8.452 -2.778 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.144 6.912 -3.803 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.816 5.630 -2.768 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.097 5.595 -3.226 1.00 0.00 H new ATOM 694 N GLU A 47 3.273 7.664 1.125 1.00 0.00 N ATOM 695 CA GLU A 47 3.237 8.586 2.246 1.00 0.00 C ATOM 696 C GLU A 47 2.874 7.845 3.529 1.00 0.00 C ATOM 697 O GLU A 47 1.723 7.459 3.712 1.00 0.00 O ATOM 698 CB GLU A 47 2.202 9.684 1.962 1.00 0.00 C ATOM 699 CG GLU A 47 2.517 10.481 0.692 1.00 0.00 C ATOM 700 CD GLU A 47 1.416 11.498 0.408 1.00 0.00 C ATOM 701 OE1 GLU A 47 0.375 11.070 -0.137 1.00 0.00 O ATOM 702 OE2 GLU A 47 1.631 12.683 0.745 1.00 0.00 O ATOM 0 H GLU A 47 2.381 7.583 0.636 1.00 0.00 H new ATOM 0 HA GLU A 47 4.221 9.036 2.375 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.215 9.231 1.866 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.159 10.365 2.812 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.472 10.994 0.806 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.619 9.801 -0.154 1.00 0.00 H new ATOM 709 N ASN A 48 3.858 7.660 4.417 1.00 0.00 N ATOM 710 CA ASN A 48 3.639 7.068 5.730 1.00 0.00 C ATOM 711 C ASN A 48 2.768 7.995 6.582 1.00 0.00 C ATOM 712 O ASN A 48 2.933 9.214 6.531 1.00 0.00 O ATOM 713 CB ASN A 48 4.972 6.754 6.425 1.00 0.00 C ATOM 714 CG ASN A 48 5.672 7.995 6.978 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.663 8.229 8.184 1.00 0.00 O ATOM 716 ND2 ASN A 48 6.285 8.795 6.103 1.00 0.00 N ATOM 0 H ASN A 48 4.828 7.919 4.239 1.00 0.00 H new ATOM 0 HA ASN A 48 3.112 6.122 5.604 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.793 6.053 7.240 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.635 6.257 5.717 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.767 9.633 6.429 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.271 8.569 5.109 1.00 0.00 H new ATOM 723 N VAL A 49 1.841 7.418 7.353 1.00 0.00 N ATOM 724 CA VAL A 49 0.894 8.148 8.188 1.00 0.00 C ATOM 725 C VAL A 49 0.494 7.294 9.396 1.00 0.00 C ATOM 726 O VAL A 49 0.702 6.084 9.374 1.00 0.00 O ATOM 727 CB VAL A 49 -0.375 8.505 7.386 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.197 9.782 6.557 1.00 0.00 C ATOM 729 CG2 VAL A 49 -0.858 7.362 6.487 1.00 0.00 C ATOM 0 H VAL A 49 1.729 6.406 7.412 1.00 0.00 H new ATOM 0 HA VAL A 49 1.376 9.066 8.526 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.145 8.683 8.137 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.116 9.992 6.010 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.030 10.617 7.220 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.622 9.646 5.851 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.753 7.675 5.950 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.076 7.106 5.772 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.089 6.490 7.099 1.00 0.00 H new