USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.457 X(o=-0.46,f=-0.045) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 8:sc= 0.624 USER MOD Single : A 21 SER OG : rot 84:sc= -0.0529 USER MOD Single : A 22 ASN : amide:sc= -1.5 X(o=-1.5,f=-2) USER MOD Single : A 28 MET CE :methyl 166:sc= -0.511 (180deg=-1.16) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.519 K(o=-0.52,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 -16.143 -1.061 -4.940 1.00 0.00 C HETATM 2 O1 SIN A 0 -15.133 -1.475 -5.485 1.00 0.00 O HETATM 3 O2 SIN A 0 -16.834 -1.729 -4.188 1.00 0.00 O HETATM 4 C2 SIN A 0 -16.596 0.365 -5.256 1.00 0.00 C HETATM 5 C3 SIN A 0 -15.641 1.362 -4.598 1.00 0.00 C HETATM 6 C4 SIN A 0 -14.406 1.546 -5.482 1.00 0.00 C HETATM 7 O3 SIN A 0 -14.248 0.883 -6.489 1.00 0.00 O HETATM 0 H32 SIN A 0 -16.142 2.319 -4.451 1.00 0.00 H new HETATM 0 H31 SIN A 0 -15.345 1.002 -3.612 1.00 0.00 H new HETATM 0 H22 SIN A 0 -16.615 0.521 -6.335 1.00 0.00 H new HETATM 0 H21 SIN A 0 -17.611 0.524 -4.893 1.00 0.00 H new ATOM 12 N ASP A 1 -13.557 2.479 -5.146 1.00 0.00 N ATOM 13 CA ASP A 1 -12.621 3.033 -6.163 1.00 0.00 C ATOM 14 C ASP A 1 -11.777 4.141 -5.533 1.00 0.00 C ATOM 15 O ASP A 1 -10.584 3.996 -5.356 1.00 0.00 O ATOM 16 CB ASP A 1 -13.419 3.604 -7.336 1.00 0.00 C ATOM 17 CG ASP A 1 -12.491 3.804 -8.536 1.00 0.00 C ATOM 18 OD1 ASP A 1 -12.234 2.833 -9.228 1.00 0.00 O ATOM 19 OD2 ASP A 1 -12.054 4.924 -8.742 1.00 0.00 O ATOM 0 H2 ASP A 1 -14.130 1.725 -5.576 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.013 2.089 -4.350 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.967 2.239 -6.522 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.232 2.927 -7.600 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.874 4.553 -7.052 1.00 0.00 H new ATOM 24 N TRP A 2 -12.378 5.250 -5.196 1.00 0.00 N ATOM 25 CA TRP A 2 -11.591 6.352 -4.587 1.00 0.00 C ATOM 26 C TRP A 2 -10.800 5.816 -3.395 1.00 0.00 C ATOM 27 O TRP A 2 -9.781 6.361 -3.024 1.00 0.00 O ATOM 28 CB TRP A 2 -12.515 7.471 -4.122 1.00 0.00 C ATOM 29 CG TRP A 2 -13.271 7.014 -2.927 1.00 0.00 C ATOM 30 CD1 TRP A 2 -14.355 6.225 -2.974 1.00 0.00 C ATOM 31 CD2 TRP A 2 -13.012 7.287 -1.523 1.00 0.00 C ATOM 32 NE1 TRP A 2 -14.805 6.005 -1.682 1.00 0.00 N ATOM 33 CE2 TRP A 2 -14.005 6.641 -0.751 1.00 0.00 C ATOM 34 CE3 TRP A 2 -12.026 8.031 -0.852 1.00 0.00 C ATOM 35 CZ2 TRP A 2 -14.017 6.733 0.643 1.00 0.00 C ATOM 36 CZ3 TRP A 2 -12.034 8.125 0.548 1.00 0.00 C ATOM 37 CH2 TRP A 2 -13.029 7.479 1.295 1.00 0.00 C ATOM 0 H TRP A 2 -13.373 5.437 -5.316 1.00 0.00 H new ATOM 0 HA TRP A 2 -10.905 6.750 -5.335 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -11.935 8.362 -3.882 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.204 7.745 -4.921 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.804 5.826 -3.872 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.624 5.444 -1.447 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.256 8.534 -1.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -14.784 6.231 1.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.270 8.698 1.053 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -13.033 7.557 2.372 1.00 0.00 H new ATOM 48 N LEU A 3 -11.261 4.757 -2.785 1.00 0.00 N ATOM 49 CA LEU A 3 -10.529 4.203 -1.626 1.00 0.00 C ATOM 50 C LEU A 3 -9.091 3.910 -2.037 1.00 0.00 C ATOM 51 O LEU A 3 -8.164 4.230 -1.333 1.00 0.00 O ATOM 52 CB LEU A 3 -11.192 2.904 -1.187 1.00 0.00 C ATOM 53 CG LEU A 3 -11.770 3.074 0.209 1.00 0.00 C ATOM 54 CD1 LEU A 3 -10.648 3.405 1.195 1.00 0.00 C ATOM 55 CD2 LEU A 3 -12.795 4.208 0.202 1.00 0.00 C ATOM 0 H LEU A 3 -12.112 4.257 -3.044 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.543 4.921 -0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.981 2.632 -1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.465 2.092 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.255 2.147 0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.066 3.526 2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.919 2.595 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.158 4.330 0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.209 4.330 1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.310 5.135 -0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.597 3.969 -0.496 1.00 0.00 H new ATOM 67 N LYS A 4 -8.906 3.297 -3.176 1.00 0.00 N ATOM 68 CA LYS A 4 -7.526 2.978 -3.640 1.00 0.00 C ATOM 69 C LYS A 4 -6.611 4.163 -3.335 1.00 0.00 C ATOM 70 O LYS A 4 -5.457 4.001 -2.990 1.00 0.00 O ATOM 71 CB LYS A 4 -7.549 2.714 -5.148 1.00 0.00 C ATOM 72 CG LYS A 4 -7.688 1.211 -5.401 1.00 0.00 C ATOM 73 CD LYS A 4 -7.282 0.897 -6.843 1.00 0.00 C ATOM 74 CE LYS A 4 -5.970 0.111 -6.843 1.00 0.00 C ATOM 75 NZ LYS A 4 -5.530 -0.120 -8.248 1.00 0.00 N ATOM 0 H LYS A 4 -9.653 3.003 -3.805 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.155 2.091 -3.126 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.379 3.249 -5.609 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.634 3.088 -5.607 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.060 0.655 -4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.716 0.895 -5.224 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.065 0.319 -7.335 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.165 1.821 -7.409 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.204 0.661 -6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.104 -0.842 -6.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.638 -0.654 -8.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.259 -0.662 -8.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.386 0.795 -8.722 1.00 0.00 H new ATOM 89 N ALA A 5 -7.128 5.354 -3.443 1.00 0.00 N ATOM 90 CA ALA A 5 -6.307 6.558 -3.143 1.00 0.00 C ATOM 91 C ALA A 5 -6.052 6.620 -1.633 1.00 0.00 C ATOM 92 O ALA A 5 -4.938 6.812 -1.188 1.00 0.00 O ATOM 93 CB ALA A 5 -7.066 7.810 -3.590 1.00 0.00 C ATOM 0 H ALA A 5 -8.089 5.546 -3.728 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.356 6.505 -3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.468 8.695 -3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.257 7.756 -4.662 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.014 7.871 -3.055 1.00 0.00 H new ATOM 99 N ARG A 6 -7.080 6.450 -0.843 1.00 0.00 N ATOM 100 CA ARG A 6 -6.906 6.488 0.637 1.00 0.00 C ATOM 101 C ARG A 6 -5.811 5.498 1.044 1.00 0.00 C ATOM 102 O ARG A 6 -4.947 5.801 1.842 1.00 0.00 O ATOM 103 CB ARG A 6 -8.216 6.077 1.319 1.00 0.00 C ATOM 104 CG ARG A 6 -9.270 7.173 1.145 1.00 0.00 C ATOM 105 CD ARG A 6 -9.282 8.071 2.384 1.00 0.00 C ATOM 106 NE ARG A 6 -8.445 9.278 2.132 1.00 0.00 N ATOM 107 CZ ARG A 6 -8.249 10.146 3.087 1.00 0.00 C ATOM 108 NH1 ARG A 6 -7.951 9.737 4.290 1.00 0.00 N ATOM 109 NH2 ARG A 6 -8.350 11.424 2.839 1.00 0.00 N ATOM 0 H ARG A 6 -8.035 6.286 -1.161 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.631 7.498 0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.579 5.142 0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.041 5.896 2.380 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.051 7.765 0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.253 6.727 0.997 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.304 8.367 2.621 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.900 7.524 3.246 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.026 9.426 1.214 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.871 8.739 4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.798 10.416 5.036 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.582 11.744 1.899 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.197 12.102 3.585 1.00 0.00 H new ATOM 123 N VAL A 7 -5.856 4.311 0.504 1.00 0.00 N ATOM 124 CA VAL A 7 -4.846 3.282 0.848 1.00 0.00 C ATOM 125 C VAL A 7 -3.497 3.657 0.232 1.00 0.00 C ATOM 126 O VAL A 7 -2.452 3.333 0.759 1.00 0.00 O ATOM 127 CB VAL A 7 -5.315 1.937 0.293 1.00 0.00 C ATOM 128 CG1 VAL A 7 -4.663 0.798 1.076 1.00 0.00 C ATOM 129 CG2 VAL A 7 -6.839 1.836 0.425 1.00 0.00 C ATOM 0 H VAL A 7 -6.561 4.011 -0.169 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.731 3.217 1.930 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.030 1.862 -0.757 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.001 -0.158 0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.579 0.867 0.984 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.944 0.872 2.127 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.176 0.878 0.030 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.119 1.914 1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.307 2.645 -0.136 1.00 0.00 H new ATOM 139 N GLU A 8 -3.511 4.338 -0.881 1.00 0.00 N ATOM 140 CA GLU A 8 -2.228 4.732 -1.526 1.00 0.00 C ATOM 141 C GLU A 8 -1.534 5.788 -0.664 1.00 0.00 C ATOM 142 O GLU A 8 -0.324 5.900 -0.656 1.00 0.00 O ATOM 143 CB GLU A 8 -2.509 5.308 -2.917 1.00 0.00 C ATOM 144 CG GLU A 8 -1.598 4.631 -3.944 1.00 0.00 C ATOM 145 CD GLU A 8 -2.326 3.439 -4.567 1.00 0.00 C ATOM 146 OE1 GLU A 8 -3.380 3.650 -5.145 1.00 0.00 O ATOM 147 OE2 GLU A 8 -1.819 2.335 -4.455 1.00 0.00 O ATOM 0 H GLU A 8 -4.354 4.638 -1.370 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.584 3.858 -1.622 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.554 5.151 -3.183 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.338 6.385 -2.918 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.315 5.343 -4.719 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.677 4.298 -3.465 1.00 0.00 H new ATOM 154 N GLN A 9 -2.291 6.562 0.065 1.00 0.00 N ATOM 155 CA GLN A 9 -1.677 7.606 0.927 1.00 0.00 C ATOM 156 C GLN A 9 -0.928 6.935 2.080 1.00 0.00 C ATOM 157 O GLN A 9 0.231 7.207 2.323 1.00 0.00 O ATOM 158 CB GLN A 9 -2.771 8.514 1.491 1.00 0.00 C ATOM 159 CG GLN A 9 -2.693 9.886 0.818 1.00 0.00 C ATOM 160 CD GLN A 9 -2.894 10.980 1.867 1.00 0.00 C ATOM 161 OE1 GLN A 9 -2.290 12.032 1.789 1.00 0.00 O ATOM 162 NE2 GLN A 9 -3.724 10.777 2.853 1.00 0.00 N ATOM 0 H GLN A 9 -3.309 6.515 0.099 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.981 8.202 0.336 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.751 8.069 1.321 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.651 8.619 2.569 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.726 10.009 0.329 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.455 9.966 0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.231 9.895 2.919 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.866 11.501 3.558 1.00 0.00 H new ATOM 171 N GLU A 10 -1.582 6.058 2.792 1.00 0.00 N ATOM 172 CA GLU A 10 -0.911 5.369 3.927 1.00 0.00 C ATOM 173 C GLU A 10 0.303 4.596 3.409 1.00 0.00 C ATOM 174 O GLU A 10 1.379 4.662 3.970 1.00 0.00 O ATOM 175 CB GLU A 10 -1.893 4.397 4.585 1.00 0.00 C ATOM 176 CG GLU A 10 -3.149 5.157 5.016 1.00 0.00 C ATOM 177 CD GLU A 10 -2.751 6.337 5.903 1.00 0.00 C ATOM 178 OE1 GLU A 10 -2.178 7.279 5.380 1.00 0.00 O ATOM 179 OE2 GLU A 10 -3.024 6.279 7.090 1.00 0.00 O ATOM 0 H GLU A 10 -2.553 5.790 2.635 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.585 6.108 4.659 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.157 3.602 3.888 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.428 3.922 5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.690 5.513 4.140 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.822 4.492 5.557 1.00 0.00 H new ATOM 186 N LEU A 11 0.142 3.865 2.340 1.00 0.00 N ATOM 187 CA LEU A 11 1.287 3.092 1.787 1.00 0.00 C ATOM 188 C LEU A 11 2.415 4.054 1.410 1.00 0.00 C ATOM 189 O LEU A 11 3.571 3.684 1.365 1.00 0.00 O ATOM 190 CB LEU A 11 0.834 2.325 0.542 1.00 0.00 C ATOM 191 CG LEU A 11 -0.228 1.296 0.932 1.00 0.00 C ATOM 192 CD1 LEU A 11 -0.915 0.769 -0.329 1.00 0.00 C ATOM 193 CD2 LEU A 11 0.438 0.134 1.671 1.00 0.00 C ATOM 0 H LEU A 11 -0.734 3.770 1.826 1.00 0.00 H new ATOM 0 HA LEU A 11 1.644 2.386 2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.430 3.017 -0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.686 1.826 0.080 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.968 1.765 1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.672 0.036 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.388 1.596 -0.858 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.175 0.299 -0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.317 -0.601 1.950 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.177 -0.334 1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.929 0.508 2.569 1.00 0.00 H new ATOM 205 N GLN A 12 2.087 5.288 1.138 1.00 0.00 N ATOM 206 CA GLN A 12 3.138 6.275 0.762 1.00 0.00 C ATOM 207 C GLN A 12 4.073 6.508 1.951 1.00 0.00 C ATOM 208 O GLN A 12 5.269 6.638 1.794 1.00 0.00 O ATOM 209 CB GLN A 12 2.479 7.598 0.367 1.00 0.00 C ATOM 210 CG GLN A 12 2.960 8.013 -1.024 1.00 0.00 C ATOM 211 CD GLN A 12 3.811 9.279 -0.915 1.00 0.00 C ATOM 212 OE1 GLN A 12 3.425 10.328 -1.392 1.00 0.00 O ATOM 213 NE2 GLN A 12 4.962 9.226 -0.302 1.00 0.00 N ATOM 0 H GLN A 12 1.136 5.655 1.160 1.00 0.00 H new ATOM 0 HA GLN A 12 3.712 5.888 -0.080 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.394 7.492 0.371 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.726 8.371 1.094 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.542 7.209 -1.474 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.106 8.192 -1.677 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.286 8.346 0.099 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.537 10.065 -0.223 1.00 0.00 H new ATOM 222 N ALA A 13 3.536 6.566 3.139 1.00 0.00 N ATOM 223 CA ALA A 13 4.393 6.796 4.334 1.00 0.00 C ATOM 224 C ALA A 13 5.245 5.553 4.608 1.00 0.00 C ATOM 225 O ALA A 13 6.266 5.623 5.262 1.00 0.00 O ATOM 226 CB ALA A 13 3.500 7.080 5.541 1.00 0.00 C ATOM 0 H ALA A 13 2.540 6.464 3.333 1.00 0.00 H new ATOM 0 HA ALA A 13 5.051 7.646 4.153 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.121 7.250 6.421 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.896 7.966 5.346 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.845 6.227 5.718 1.00 0.00 H new ATOM 232 N LEU A 14 4.833 4.417 4.114 1.00 0.00 N ATOM 233 CA LEU A 14 5.620 3.173 4.350 1.00 0.00 C ATOM 234 C LEU A 14 6.868 3.178 3.464 1.00 0.00 C ATOM 235 O LEU A 14 7.983 3.142 3.945 1.00 0.00 O ATOM 236 CB LEU A 14 4.760 1.954 4.010 1.00 0.00 C ATOM 237 CG LEU A 14 5.196 0.764 4.866 1.00 0.00 C ATOM 238 CD1 LEU A 14 4.293 -0.435 4.570 1.00 0.00 C ATOM 239 CD2 LEU A 14 6.645 0.402 4.534 1.00 0.00 C ATOM 0 H LEU A 14 3.986 4.297 3.558 1.00 0.00 H new ATOM 0 HA LEU A 14 5.920 3.128 5.397 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.708 2.177 4.188 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.859 1.710 2.952 1.00 0.00 H new ATOM 0 HG LEU A 14 5.118 1.027 5.921 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.603 -1.283 5.180 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.260 -0.179 4.804 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.372 -0.698 3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.957 -0.446 5.144 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.722 0.138 3.479 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.290 1.255 4.743 1.00 0.00 H new ATOM 251 N GLU A 15 6.690 3.219 2.172 1.00 0.00 N ATOM 252 CA GLU A 15 7.867 3.222 1.258 1.00 0.00 C ATOM 253 C GLU A 15 8.483 4.623 1.215 1.00 0.00 C ATOM 254 O GLU A 15 9.506 4.841 0.597 1.00 0.00 O ATOM 255 CB GLU A 15 7.420 2.819 -0.149 1.00 0.00 C ATOM 256 CG GLU A 15 6.616 3.961 -0.776 1.00 0.00 C ATOM 257 CD GLU A 15 6.022 3.498 -2.108 1.00 0.00 C ATOM 258 OE1 GLU A 15 5.118 2.678 -2.078 1.00 0.00 O ATOM 259 OE2 GLU A 15 6.480 3.970 -3.135 1.00 0.00 O ATOM 0 H GLU A 15 5.781 3.251 1.710 1.00 0.00 H new ATOM 0 HA GLU A 15 8.609 2.512 1.623 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.289 2.590 -0.766 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.813 1.915 -0.104 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.820 4.273 -0.100 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.258 4.828 -0.934 1.00 0.00 H new ATOM 266 N ALA A 16 7.870 5.574 1.867 1.00 0.00 N ATOM 267 CA ALA A 16 8.425 6.957 1.860 1.00 0.00 C ATOM 268 C ALA A 16 9.696 7.003 2.709 1.00 0.00 C ATOM 269 O ALA A 16 10.698 7.565 2.313 1.00 0.00 O ATOM 270 CB ALA A 16 7.392 7.925 2.440 1.00 0.00 C ATOM 0 H ALA A 16 7.011 5.453 2.403 1.00 0.00 H new ATOM 0 HA ALA A 16 8.661 7.246 0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.798 8.937 2.435 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.485 7.895 1.836 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.155 7.634 3.464 1.00 0.00 H new ATOM 276 N ARG A 17 9.665 6.418 3.875 1.00 0.00 N ATOM 277 CA ARG A 17 10.874 6.432 4.746 1.00 0.00 C ATOM 278 C ARG A 17 11.769 5.243 4.396 1.00 0.00 C ATOM 279 O ARG A 17 12.318 4.590 5.262 1.00 0.00 O ATOM 280 CB ARG A 17 10.448 6.336 6.212 1.00 0.00 C ATOM 281 CG ARG A 17 11.003 7.534 6.985 1.00 0.00 C ATOM 282 CD ARG A 17 10.124 7.804 8.208 1.00 0.00 C ATOM 283 NE ARG A 17 9.259 8.988 7.946 1.00 0.00 N ATOM 284 CZ ARG A 17 7.996 8.961 8.276 1.00 0.00 C ATOM 285 NH1 ARG A 17 7.647 9.045 9.531 1.00 0.00 N ATOM 286 NH2 ARG A 17 7.082 8.848 7.352 1.00 0.00 N ATOM 0 H ARG A 17 8.856 5.932 4.262 1.00 0.00 H new ATOM 0 HA ARG A 17 11.424 7.359 4.588 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.361 6.315 6.285 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.815 5.407 6.648 1.00 0.00 H new ATOM 0 HG2 ARG A 17 12.028 7.335 7.297 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.030 8.414 6.342 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.508 6.932 8.426 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.747 7.982 9.085 1.00 0.00 H new ATOM 0 HE ARG A 17 9.654 9.821 7.508 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.361 9.132 10.254 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.660 9.024 9.788 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.354 8.781 6.371 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.095 8.827 7.610 1.00 0.00 H new ATOM 300 N GLY A 18 11.923 4.956 3.132 1.00 0.00 N ATOM 301 CA GLY A 18 12.783 3.809 2.728 1.00 0.00 C ATOM 302 C GLY A 18 12.460 2.594 3.597 1.00 0.00 C ATOM 303 O GLY A 18 11.554 1.836 3.311 1.00 0.00 O ATOM 0 H GLY A 18 11.490 5.467 2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.619 3.571 1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.835 4.075 2.834 1.00 0.00 H new ATOM 307 N THR A 19 13.195 2.399 4.658 1.00 0.00 N ATOM 308 CA THR A 19 12.930 1.230 5.542 1.00 0.00 C ATOM 309 C THR A 19 13.201 -0.059 4.767 1.00 0.00 C ATOM 310 O THR A 19 12.613 -1.089 5.028 1.00 0.00 O ATOM 311 CB THR A 19 11.468 1.255 5.998 1.00 0.00 C ATOM 312 OG1 THR A 19 11.126 2.570 6.413 1.00 0.00 O ATOM 313 CG2 THR A 19 11.278 0.284 7.164 1.00 0.00 C ATOM 0 H THR A 19 13.967 2.999 4.950 1.00 0.00 H new ATOM 0 HA THR A 19 13.581 1.276 6.415 1.00 0.00 H new ATOM 0 HB THR A 19 10.824 0.955 5.171 1.00 0.00 H new ATOM 0 HG1 THR A 19 11.861 3.182 6.199 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.237 0.303 7.487 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.540 -0.724 6.844 1.00 0.00 H new ATOM 0 HG23 THR A 19 11.921 0.580 7.993 1.00 0.00 H new ATOM 321 N ASP A 20 14.089 -0.010 3.812 1.00 0.00 N ATOM 322 CA ASP A 20 14.397 -1.231 3.019 1.00 0.00 C ATOM 323 C ASP A 20 13.090 -1.889 2.578 1.00 0.00 C ATOM 324 O ASP A 20 12.907 -3.084 2.703 1.00 0.00 O ATOM 325 CB ASP A 20 15.204 -2.207 3.877 1.00 0.00 C ATOM 326 CG ASP A 20 16.413 -1.483 4.471 1.00 0.00 C ATOM 327 OD1 ASP A 20 17.342 -1.213 3.727 1.00 0.00 O ATOM 328 OD2 ASP A 20 16.389 -1.208 5.660 1.00 0.00 O ATOM 0 H ASP A 20 14.614 0.824 3.547 1.00 0.00 H new ATOM 0 HA ASP A 20 14.981 -0.960 2.139 1.00 0.00 H new ATOM 0 HB2 ASP A 20 14.579 -2.609 4.675 1.00 0.00 H new ATOM 0 HB3 ASP A 20 15.533 -3.052 3.273 1.00 0.00 H new ATOM 333 N SER A 21 12.180 -1.112 2.062 1.00 0.00 N ATOM 334 CA SER A 21 10.883 -1.673 1.609 1.00 0.00 C ATOM 335 C SER A 21 10.825 -1.657 0.080 1.00 0.00 C ATOM 336 O SER A 21 9.780 -1.843 -0.513 1.00 0.00 O ATOM 337 CB SER A 21 9.737 -0.832 2.172 1.00 0.00 C ATOM 338 OG SER A 21 10.033 -0.471 3.515 1.00 0.00 O ATOM 0 H SER A 21 12.282 -0.105 1.935 1.00 0.00 H new ATOM 0 HA SER A 21 10.788 -2.699 1.965 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.596 0.063 1.566 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.804 -1.395 2.132 1.00 0.00 H new ATOM 0 HG SER A 21 10.603 0.326 3.521 1.00 0.00 H new ATOM 344 N ASN A 22 11.939 -1.436 -0.565 1.00 0.00 N ATOM 345 CA ASN A 22 11.945 -1.408 -2.055 1.00 0.00 C ATOM 346 C ASN A 22 12.173 -2.821 -2.594 1.00 0.00 C ATOM 347 O ASN A 22 12.585 -3.009 -3.721 1.00 0.00 O ATOM 348 CB ASN A 22 13.064 -0.487 -2.545 1.00 0.00 C ATOM 349 CG ASN A 22 12.521 0.444 -3.631 1.00 0.00 C ATOM 350 OD1 ASN A 22 12.518 0.101 -4.796 1.00 0.00 O ATOM 351 ND2 ASN A 22 12.058 1.617 -3.295 1.00 0.00 N ATOM 0 H ASN A 22 12.844 -1.274 -0.124 1.00 0.00 H new ATOM 0 HA ASN A 22 10.985 -1.035 -2.413 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.458 0.098 -1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.890 -1.079 -2.939 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.694 2.246 -4.011 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.060 1.905 -2.317 1.00 0.00 H new ATOM 358 N ALA A 23 11.901 -3.814 -1.796 1.00 0.00 N ATOM 359 CA ALA A 23 12.092 -5.216 -2.251 1.00 0.00 C ATOM 360 C ALA A 23 10.750 -5.946 -2.204 1.00 0.00 C ATOM 361 O ALA A 23 10.418 -6.719 -3.080 1.00 0.00 O ATOM 362 CB ALA A 23 13.090 -5.919 -1.330 1.00 0.00 C ATOM 0 H ALA A 23 11.553 -3.713 -0.843 1.00 0.00 H new ATOM 0 HA ALA A 23 12.476 -5.222 -3.271 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.231 -6.947 -1.663 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.045 -5.394 -1.360 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.707 -5.917 -0.310 1.00 0.00 H new ATOM 368 N GLU A 24 9.975 -5.704 -1.183 1.00 0.00 N ATOM 369 CA GLU A 24 8.656 -6.374 -1.067 1.00 0.00 C ATOM 370 C GLU A 24 7.602 -5.565 -1.829 1.00 0.00 C ATOM 371 O GLU A 24 6.415 -5.750 -1.649 1.00 0.00 O ATOM 372 CB GLU A 24 8.265 -6.464 0.410 1.00 0.00 C ATOM 373 CG GLU A 24 9.297 -7.309 1.159 1.00 0.00 C ATOM 374 CD GLU A 24 9.283 -8.736 0.609 1.00 0.00 C ATOM 375 OE1 GLU A 24 8.294 -9.420 0.818 1.00 0.00 O ATOM 376 OE2 GLU A 24 10.259 -9.120 -0.012 1.00 0.00 O ATOM 0 H GLU A 24 10.203 -5.066 -0.421 1.00 0.00 H new ATOM 0 HA GLU A 24 8.716 -7.376 -1.491 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.212 -5.466 0.845 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.274 -6.908 0.509 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.290 -6.874 1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.072 -7.317 2.225 1.00 0.00 H new ATOM 383 N LEU A 25 8.028 -4.668 -2.676 1.00 0.00 N ATOM 384 CA LEU A 25 7.052 -3.845 -3.447 1.00 0.00 C ATOM 385 C LEU A 25 6.049 -4.761 -4.152 1.00 0.00 C ATOM 386 O LEU A 25 4.932 -4.375 -4.430 1.00 0.00 O ATOM 387 CB LEU A 25 7.799 -3.012 -4.490 1.00 0.00 C ATOM 388 CG LEU A 25 8.696 -1.993 -3.787 1.00 0.00 C ATOM 389 CD1 LEU A 25 9.825 -1.570 -4.728 1.00 0.00 C ATOM 390 CD2 LEU A 25 7.866 -0.765 -3.403 1.00 0.00 C ATOM 0 H LEU A 25 9.010 -4.469 -2.868 1.00 0.00 H new ATOM 0 HA LEU A 25 6.520 -3.183 -2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.399 -3.662 -5.127 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.088 -2.500 -5.138 1.00 0.00 H new ATOM 0 HG LEU A 25 9.121 -2.442 -2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 25 10.464 -0.843 -4.226 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.416 -2.444 -5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.401 -1.121 -5.626 1.00 0.00 H new ATOM 0 HD21 LEU A 25 8.504 -0.037 -2.902 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.441 -0.317 -4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.061 -1.065 -2.732 1.00 0.00 H new ATOM 402 N ARG A 26 6.440 -5.971 -4.447 1.00 0.00 N ATOM 403 CA ARG A 26 5.507 -6.905 -5.138 1.00 0.00 C ATOM 404 C ARG A 26 4.560 -7.535 -4.115 1.00 0.00 C ATOM 405 O ARG A 26 3.418 -7.824 -4.410 1.00 0.00 O ATOM 406 CB ARG A 26 6.308 -8.005 -5.837 1.00 0.00 C ATOM 407 CG ARG A 26 5.650 -8.343 -7.176 1.00 0.00 C ATOM 408 CD ARG A 26 5.775 -7.147 -8.123 1.00 0.00 C ATOM 409 NE ARG A 26 7.209 -6.763 -8.247 1.00 0.00 N ATOM 410 CZ ARG A 26 7.537 -5.513 -8.425 1.00 0.00 C ATOM 411 NH1 ARG A 26 7.431 -4.664 -7.439 1.00 0.00 N ATOM 412 NH2 ARG A 26 7.972 -5.112 -9.588 1.00 0.00 N ATOM 0 H ARG A 26 7.363 -6.352 -4.240 1.00 0.00 H new ATOM 0 HA ARG A 26 4.926 -6.353 -5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.335 -7.676 -5.997 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.352 -8.893 -5.207 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.125 -9.220 -7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.600 -8.592 -7.024 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.369 -7.400 -9.102 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.193 -6.307 -7.744 1.00 0.00 H new ATOM 0 HE ARG A 26 7.935 -7.478 -8.193 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.092 -4.978 -6.530 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.687 -3.687 -7.578 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.056 -5.776 -10.358 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.228 -4.135 -9.727 1.00 0.00 H new ATOM 426 N ALA A 27 5.025 -7.756 -2.915 1.00 0.00 N ATOM 427 CA ALA A 27 4.152 -8.371 -1.881 1.00 0.00 C ATOM 428 C ALA A 27 3.161 -7.330 -1.355 1.00 0.00 C ATOM 429 O ALA A 27 2.212 -7.654 -0.670 1.00 0.00 O ATOM 430 CB ALA A 27 5.012 -8.886 -0.726 1.00 0.00 C ATOM 0 H ALA A 27 5.973 -7.536 -2.608 1.00 0.00 H new ATOM 0 HA ALA A 27 3.601 -9.201 -2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.371 -9.337 0.032 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.713 -9.632 -1.099 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.565 -8.056 -0.286 1.00 0.00 H new ATOM 436 N MET A 28 3.375 -6.081 -1.665 1.00 0.00 N ATOM 437 CA MET A 28 2.446 -5.022 -1.178 1.00 0.00 C ATOM 438 C MET A 28 1.109 -5.132 -1.915 1.00 0.00 C ATOM 439 O MET A 28 0.055 -4.959 -1.336 1.00 0.00 O ATOM 440 CB MET A 28 3.062 -3.646 -1.440 1.00 0.00 C ATOM 441 CG MET A 28 2.093 -2.556 -0.980 1.00 0.00 C ATOM 442 SD MET A 28 2.178 -1.154 -2.121 1.00 0.00 S ATOM 443 CE MET A 28 0.570 -1.406 -2.910 1.00 0.00 C ATOM 0 H MET A 28 4.153 -5.748 -2.234 1.00 0.00 H new ATOM 0 HA MET A 28 2.280 -5.150 -0.108 1.00 0.00 H new ATOM 0 HB2 MET A 28 4.009 -3.553 -0.909 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.279 -3.530 -2.502 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.077 -2.949 -0.945 1.00 0.00 H new ATOM 0 HG3 MET A 28 2.345 -2.233 0.030 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.299 -0.515 -3.476 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.625 -2.261 -3.583 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.185 -1.594 -2.146 1.00 0.00 H new ATOM 453 N GLU A 29 1.143 -5.417 -3.188 1.00 0.00 N ATOM 454 CA GLU A 29 -0.126 -5.536 -3.960 1.00 0.00 C ATOM 455 C GLU A 29 -1.001 -6.631 -3.346 1.00 0.00 C ATOM 456 O GLU A 29 -2.213 -6.544 -3.350 1.00 0.00 O ATOM 457 CB GLU A 29 0.193 -5.894 -5.413 1.00 0.00 C ATOM 458 CG GLU A 29 1.044 -4.788 -6.037 1.00 0.00 C ATOM 459 CD GLU A 29 0.261 -4.118 -7.167 1.00 0.00 C ATOM 460 OE1 GLU A 29 -0.955 -4.081 -7.077 1.00 0.00 O ATOM 461 OE2 GLU A 29 0.891 -3.654 -8.104 1.00 0.00 O ATOM 0 H GLU A 29 1.995 -5.573 -3.727 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.659 -4.586 -3.927 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.725 -6.844 -5.456 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.730 -6.020 -5.979 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.313 -4.051 -5.280 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.975 -5.204 -6.422 1.00 0.00 H new ATOM 468 N ALA A 30 -0.399 -7.663 -2.824 1.00 0.00 N ATOM 469 CA ALA A 30 -1.194 -8.763 -2.218 1.00 0.00 C ATOM 470 C ALA A 30 -2.036 -8.218 -1.061 1.00 0.00 C ATOM 471 O ALA A 30 -3.250 -8.233 -1.103 1.00 0.00 O ATOM 472 CB ALA A 30 -0.240 -9.837 -1.694 1.00 0.00 C ATOM 0 H ALA A 30 0.612 -7.791 -2.792 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.857 -9.191 -2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.815 -10.648 -1.248 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.357 -10.227 -2.518 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.419 -9.403 -0.942 1.00 0.00 H new ATOM 478 N LYS A 31 -1.400 -7.743 -0.025 1.00 0.00 N ATOM 479 CA LYS A 31 -2.161 -7.206 1.137 1.00 0.00 C ATOM 480 C LYS A 31 -3.056 -6.050 0.686 1.00 0.00 C ATOM 481 O LYS A 31 -4.065 -5.760 1.298 1.00 0.00 O ATOM 482 CB LYS A 31 -1.180 -6.707 2.200 1.00 0.00 C ATOM 483 CG LYS A 31 -0.596 -7.901 2.955 1.00 0.00 C ATOM 484 CD LYS A 31 0.291 -7.400 4.096 1.00 0.00 C ATOM 485 CE LYS A 31 -0.319 -7.813 5.436 1.00 0.00 C ATOM 486 NZ LYS A 31 0.009 -9.239 5.713 1.00 0.00 N ATOM 0 H LYS A 31 -0.385 -7.704 0.066 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.783 -7.997 1.554 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.381 -6.133 1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.689 -6.038 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.399 -8.522 3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.015 -8.525 2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.295 -7.813 3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.387 -6.315 4.047 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.067 -7.179 6.234 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.400 -7.675 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.406 -9.520 6.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.379 -9.838 4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.042 -9.356 5.752 1.00 0.00 H new ATOM 500 N LEU A 32 -2.697 -5.384 -0.377 1.00 0.00 N ATOM 501 CA LEU A 32 -3.531 -4.247 -0.858 1.00 0.00 C ATOM 502 C LEU A 32 -4.984 -4.705 -1.006 1.00 0.00 C ATOM 503 O LEU A 32 -5.891 -4.107 -0.463 1.00 0.00 O ATOM 504 CB LEU A 32 -3.006 -3.763 -2.210 1.00 0.00 C ATOM 505 CG LEU A 32 -3.876 -2.609 -2.708 1.00 0.00 C ATOM 506 CD1 LEU A 32 -3.405 -1.301 -2.070 1.00 0.00 C ATOM 507 CD2 LEU A 32 -3.759 -2.506 -4.230 1.00 0.00 C ATOM 0 H LEU A 32 -1.864 -5.578 -0.932 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.481 -3.431 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.970 -3.437 -2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.019 -4.580 -2.931 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.915 -2.792 -2.434 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.026 -0.479 -2.426 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.487 -1.375 -0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.366 -1.116 -2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.379 -1.684 -4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.720 -2.323 -4.503 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.095 -3.438 -4.685 1.00 0.00 H new ATOM 519 N LYS A 33 -5.214 -5.762 -1.737 1.00 0.00 N ATOM 520 CA LYS A 33 -6.608 -6.254 -1.915 1.00 0.00 C ATOM 521 C LYS A 33 -7.234 -6.512 -0.543 1.00 0.00 C ATOM 522 O LYS A 33 -8.423 -6.350 -0.351 1.00 0.00 O ATOM 523 CB LYS A 33 -6.592 -7.556 -2.721 1.00 0.00 C ATOM 524 CG LYS A 33 -7.844 -7.630 -3.596 1.00 0.00 C ATOM 525 CD LYS A 33 -8.473 -9.018 -3.468 1.00 0.00 C ATOM 526 CE LYS A 33 -9.502 -9.218 -4.583 1.00 0.00 C ATOM 527 NZ LYS A 33 -9.841 -10.664 -4.690 1.00 0.00 N ATOM 0 H LYS A 33 -4.497 -6.305 -2.218 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.193 -5.505 -2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.698 -7.600 -3.343 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.555 -8.412 -2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.559 -6.865 -3.292 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.586 -7.430 -4.636 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.701 -9.785 -3.529 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.951 -9.124 -2.494 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.400 -8.637 -4.372 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.103 -8.856 -5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.540 -10.802 -5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.981 -11.207 -4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.238 -10.995 -3.788 1.00 0.00 H new ATOM 541 N ALA A 34 -6.442 -6.913 0.414 1.00 0.00 N ATOM 542 CA ALA A 34 -6.989 -7.181 1.773 1.00 0.00 C ATOM 543 C ALA A 34 -7.448 -5.866 2.406 1.00 0.00 C ATOM 544 O ALA A 34 -8.402 -5.826 3.158 1.00 0.00 O ATOM 545 CB ALA A 34 -5.903 -7.816 2.644 1.00 0.00 C ATOM 0 H ALA A 34 -5.439 -7.067 0.312 1.00 0.00 H new ATOM 0 HA ALA A 34 -7.837 -7.862 1.696 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.303 -8.012 3.639 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.576 -8.753 2.193 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.055 -7.136 2.722 1.00 0.00 H new ATOM 551 N GLU A 35 -6.777 -4.787 2.107 1.00 0.00 N ATOM 552 CA GLU A 35 -7.177 -3.476 2.690 1.00 0.00 C ATOM 553 C GLU A 35 -8.544 -3.072 2.138 1.00 0.00 C ATOM 554 O GLU A 35 -9.450 -2.738 2.877 1.00 0.00 O ATOM 555 CB GLU A 35 -6.143 -2.412 2.317 1.00 0.00 C ATOM 556 CG GLU A 35 -5.113 -2.285 3.441 1.00 0.00 C ATOM 557 CD GLU A 35 -3.985 -1.350 2.999 1.00 0.00 C ATOM 558 OE1 GLU A 35 -3.520 -1.503 1.881 1.00 0.00 O ATOM 559 OE2 GLU A 35 -3.607 -0.498 3.785 1.00 0.00 O ATOM 0 H GLU A 35 -5.970 -4.757 1.484 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.232 -3.563 3.775 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.648 -2.682 1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.635 -1.454 2.151 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.589 -1.897 4.342 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.709 -3.266 3.691 1.00 0.00 H new ATOM 566 N ILE A 36 -8.701 -3.098 0.842 1.00 0.00 N ATOM 567 CA ILE A 36 -10.009 -2.714 0.242 1.00 0.00 C ATOM 568 C ILE A 36 -11.119 -3.583 0.835 1.00 0.00 C ATOM 569 O ILE A 36 -12.229 -3.134 1.043 1.00 0.00 O ATOM 570 CB ILE A 36 -9.957 -2.917 -1.273 1.00 0.00 C ATOM 571 CG1 ILE A 36 -8.991 -1.903 -1.893 1.00 0.00 C ATOM 572 CG2 ILE A 36 -11.354 -2.712 -1.862 1.00 0.00 C ATOM 573 CD1 ILE A 36 -7.832 -2.643 -2.563 1.00 0.00 C ATOM 0 H ILE A 36 -7.980 -3.369 0.174 1.00 0.00 H new ATOM 0 HA ILE A 36 -10.213 -1.666 0.461 1.00 0.00 H new ATOM 0 HB ILE A 36 -9.613 -3.928 -1.491 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.514 -1.287 -2.625 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.611 -1.231 -1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -11.318 -2.856 -2.942 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -12.044 -3.432 -1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -11.697 -1.701 -1.642 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -7.145 -1.920 -3.004 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -7.303 -3.240 -1.820 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.221 -3.297 -3.344 1.00 0.00 H new ATOM 585 N GLN A 37 -10.829 -4.825 1.108 1.00 0.00 N ATOM 586 CA GLN A 37 -11.868 -5.724 1.686 1.00 0.00 C ATOM 587 C GLN A 37 -12.490 -5.060 2.916 1.00 0.00 C ATOM 588 O GLN A 37 -13.688 -4.871 2.992 1.00 0.00 O ATOM 589 CB GLN A 37 -11.225 -7.052 2.094 1.00 0.00 C ATOM 590 CG GLN A 37 -11.067 -7.942 0.861 1.00 0.00 C ATOM 591 CD GLN A 37 -10.812 -9.385 1.300 1.00 0.00 C ATOM 592 OE1 GLN A 37 -11.179 -10.316 0.611 1.00 0.00 O ATOM 593 NE2 GLN A 37 -10.193 -9.612 2.426 1.00 0.00 N ATOM 0 H GLN A 37 -9.917 -5.257 0.956 1.00 0.00 H new ATOM 0 HA GLN A 37 -12.643 -5.909 0.942 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -10.253 -6.872 2.553 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -11.842 -7.553 2.840 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -11.965 -7.892 0.246 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -10.240 -7.586 0.247 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.885 -8.831 3.005 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.017 -10.571 2.727 1.00 0.00 H new ATOM 602 N LYS A 38 -11.686 -4.706 3.882 1.00 0.00 N ATOM 603 CA LYS A 38 -12.234 -4.056 5.106 1.00 0.00 C ATOM 604 C LYS A 38 -13.257 -2.992 4.704 1.00 0.00 C ATOM 605 O LYS A 38 -14.378 -3.003 5.172 1.00 0.00 O ATOM 606 CB LYS A 38 -11.097 -3.399 5.889 1.00 0.00 C ATOM 607 CG LYS A 38 -11.386 -3.499 7.388 1.00 0.00 C ATOM 608 CD LYS A 38 -10.247 -2.846 8.174 1.00 0.00 C ATOM 609 CE LYS A 38 -10.629 -2.761 9.652 1.00 0.00 C ATOM 610 NZ LYS A 38 -10.242 -1.426 10.189 1.00 0.00 N ATOM 0 H LYS A 38 -10.675 -4.839 3.876 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.717 -4.808 5.730 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.151 -3.888 5.657 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.996 -2.354 5.596 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -12.331 -3.007 7.620 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.491 -4.544 7.680 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.331 -3.426 8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.045 -1.849 7.782 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.701 -2.916 9.771 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.129 -3.550 10.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.502 -1.368 11.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.215 -1.296 10.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.739 -0.681 9.659 1.00 0.00 H new HETATM 624 N NH2 A 39 -12.912 -2.061 3.858 1.00 0.00 N TER 627 NH2 A 39