USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 HIS : no HD1:sc= -0.346 X(o=-0.58,f=-0.18) USER MOD Set 1.2: A 39 LYS NZ :NH3+ 145:sc= -0.234 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0676 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.252 K(o=-0.25,f=-2.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc=-0.00855 X(o=-0.0086,f=-0.23) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.612) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=-0.0072) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.854 14.846 -1.109 1.00 0.00 N ATOM 2 CA GLY A 1 -22.082 13.933 -1.995 1.00 0.00 C ATOM 3 C GLY A 1 -22.942 12.832 -2.585 1.00 0.00 C ATOM 4 O GLY A 1 -24.171 12.917 -2.567 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.682 15.832 -1.392 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.869 14.634 -1.191 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.551 14.711 -0.123 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.632 14.510 -2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.265 13.487 -1.428 1.00 0.00 H new ATOM 10 N LYS A 2 -22.296 11.796 -3.109 1.00 0.00 N ATOM 11 CA LYS A 2 -23.011 10.673 -3.708 1.00 0.00 C ATOM 12 C LYS A 2 -23.371 9.633 -2.652 1.00 0.00 C ATOM 13 O LYS A 2 -23.144 9.842 -1.459 1.00 0.00 O ATOM 14 CB LYS A 2 -22.160 10.032 -4.807 1.00 0.00 C ATOM 15 CG LYS A 2 -21.865 10.967 -5.969 1.00 0.00 C ATOM 16 CD LYS A 2 -23.133 11.342 -6.719 1.00 0.00 C ATOM 17 CE LYS A 2 -22.821 11.873 -8.109 1.00 0.00 C ATOM 18 NZ LYS A 2 -23.880 12.795 -8.604 1.00 0.00 N ATOM 0 H LYS A 2 -21.280 11.710 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 2 -23.934 11.051 -4.147 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -21.218 9.694 -4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.674 9.148 -5.184 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -21.381 11.870 -5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -21.164 10.489 -6.653 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -23.782 10.470 -6.799 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -23.681 12.096 -6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -21.865 12.396 -8.091 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -22.715 11.038 -8.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -23.629 13.134 -9.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -24.788 12.290 -8.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -23.964 13.606 -7.958 1.00 0.00 H new ATOM 32 N ILE A 3 -23.932 8.514 -3.097 1.00 0.00 N ATOM 33 CA ILE A 3 -24.325 7.441 -2.192 1.00 0.00 C ATOM 34 C ILE A 3 -23.159 7.022 -1.296 1.00 0.00 C ATOM 35 O ILE A 3 -22.038 6.848 -1.767 1.00 0.00 O ATOM 36 CB ILE A 3 -24.830 6.208 -2.970 1.00 0.00 C ATOM 37 CG1 ILE A 3 -25.683 6.630 -4.169 1.00 0.00 C ATOM 38 CG2 ILE A 3 -25.623 5.303 -2.048 1.00 0.00 C ATOM 39 CD1 ILE A 3 -24.950 6.552 -5.490 1.00 0.00 C ATOM 0 H ILE A 3 -24.125 8.327 -4.081 1.00 0.00 H new ATOM 0 HA ILE A 3 -25.134 7.828 -1.573 1.00 0.00 H new ATOM 0 HB ILE A 3 -23.967 5.660 -3.347 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -26.568 5.996 -4.216 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -26.031 7.652 -4.016 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -25.976 4.435 -2.605 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -24.987 4.973 -1.227 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -26.477 5.849 -1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -25.615 6.865 -6.294 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -24.080 7.208 -5.463 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -24.626 5.526 -5.666 1.00 0.00 H new ATOM 51 N PRO A 4 -23.408 6.859 0.018 1.00 0.00 N ATOM 52 CA PRO A 4 -22.370 6.466 0.975 1.00 0.00 C ATOM 53 C PRO A 4 -22.066 4.972 0.929 1.00 0.00 C ATOM 54 O PRO A 4 -20.961 4.543 1.254 1.00 0.00 O ATOM 55 CB PRO A 4 -22.985 6.843 2.320 1.00 0.00 C ATOM 56 CG PRO A 4 -24.453 6.688 2.114 1.00 0.00 C ATOM 57 CD PRO A 4 -24.716 7.053 0.677 1.00 0.00 C ATOM 0 HA PRO A 4 -21.416 6.952 0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -22.625 6.193 3.117 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -22.729 7.864 2.601 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -24.769 5.665 2.320 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -25.012 7.337 2.789 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -25.484 6.417 0.237 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -25.062 8.082 0.583 1.00 0.00 H new ATOM 65 N VAL A 5 -23.059 4.184 0.527 1.00 0.00 N ATOM 66 CA VAL A 5 -22.906 2.740 0.441 1.00 0.00 C ATOM 67 C VAL A 5 -21.695 2.354 -0.401 1.00 0.00 C ATOM 68 O VAL A 5 -21.011 1.373 -0.108 1.00 0.00 O ATOM 69 CB VAL A 5 -24.165 2.087 -0.158 1.00 0.00 C ATOM 70 CG1 VAL A 5 -24.116 0.585 0.034 1.00 0.00 C ATOM 71 CG2 VAL A 5 -25.427 2.668 0.466 1.00 0.00 C ATOM 0 H VAL A 5 -23.981 4.526 0.255 1.00 0.00 H new ATOM 0 HA VAL A 5 -22.758 2.376 1.458 1.00 0.00 H new ATOM 0 HB VAL A 5 -24.190 2.301 -1.226 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -25.012 0.134 -0.394 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -23.234 0.183 -0.465 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -24.067 0.356 1.098 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.303 2.191 0.027 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.417 2.489 1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -25.465 3.741 0.277 1.00 0.00 H new ATOM 81 N LYS A 6 -21.433 3.132 -1.444 1.00 0.00 N ATOM 82 CA LYS A 6 -20.299 2.871 -2.323 1.00 0.00 C ATOM 83 C LYS A 6 -18.984 3.110 -1.592 1.00 0.00 C ATOM 84 O LYS A 6 -17.985 2.442 -1.855 1.00 0.00 O ATOM 85 CB LYS A 6 -20.377 3.753 -3.569 1.00 0.00 C ATOM 86 CG LYS A 6 -20.346 5.241 -3.259 1.00 0.00 C ATOM 87 CD LYS A 6 -19.044 5.881 -3.714 1.00 0.00 C ATOM 88 CE LYS A 6 -19.228 7.356 -4.032 1.00 0.00 C ATOM 89 NZ LYS A 6 -18.071 7.910 -4.787 1.00 0.00 N ATOM 0 H LYS A 6 -21.989 3.947 -1.702 1.00 0.00 H new ATOM 0 HA LYS A 6 -20.339 1.826 -2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -19.545 3.510 -4.230 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -21.293 3.522 -4.112 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -21.185 5.733 -3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.471 5.392 -2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -18.290 5.767 -2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -18.671 5.361 -4.597 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -20.139 7.491 -4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -19.357 7.914 -3.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -18.236 8.918 -4.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -17.205 7.805 -4.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -17.963 7.395 -5.684 1.00 0.00 H new ATOM 103 N ALA A 7 -18.995 4.066 -0.667 1.00 0.00 N ATOM 104 CA ALA A 7 -17.804 4.389 0.107 1.00 0.00 C ATOM 105 C ALA A 7 -17.410 3.221 1.003 1.00 0.00 C ATOM 106 O ALA A 7 -16.238 2.853 1.079 1.00 0.00 O ATOM 107 CB ALA A 7 -18.037 5.643 0.936 1.00 0.00 C ATOM 0 H ALA A 7 -19.814 4.628 -0.437 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.984 4.578 -0.586 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.139 5.872 1.509 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.269 6.478 0.275 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.871 5.478 1.619 1.00 0.00 H new ATOM 113 N ILE A 8 -18.398 2.641 1.676 1.00 0.00 N ATOM 114 CA ILE A 8 -18.154 1.510 2.563 1.00 0.00 C ATOM 115 C ILE A 8 -17.724 0.283 1.773 1.00 0.00 C ATOM 116 O ILE A 8 -16.770 -0.403 2.138 1.00 0.00 O ATOM 117 CB ILE A 8 -19.410 1.160 3.385 1.00 0.00 C ATOM 118 CG1 ILE A 8 -20.071 2.427 3.932 1.00 0.00 C ATOM 119 CG2 ILE A 8 -19.049 0.210 4.516 1.00 0.00 C ATOM 120 CD1 ILE A 8 -21.547 2.519 3.618 1.00 0.00 C ATOM 0 H ILE A 8 -19.373 2.935 1.624 1.00 0.00 H new ATOM 0 HA ILE A 8 -17.354 1.805 3.242 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.126 0.664 2.730 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -19.934 2.461 5.013 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -19.564 3.299 3.519 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -19.944 -0.030 5.089 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -18.627 -0.706 4.101 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -18.316 0.684 5.169 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -21.951 3.441 4.035 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -21.690 2.517 2.537 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -22.066 1.666 4.055 1.00 0.00 H new ATOM 132 N LYS A 9 -18.438 0.014 0.688 1.00 0.00 N ATOM 133 CA LYS A 9 -18.136 -1.132 -0.164 1.00 0.00 C ATOM 134 C LYS A 9 -16.696 -1.073 -0.666 1.00 0.00 C ATOM 135 O LYS A 9 -16.041 -2.104 -0.820 1.00 0.00 O ATOM 136 CB LYS A 9 -19.105 -1.179 -1.350 1.00 0.00 C ATOM 137 CG LYS A 9 -20.005 -2.403 -1.350 1.00 0.00 C ATOM 138 CD LYS A 9 -20.714 -2.575 -2.684 1.00 0.00 C ATOM 139 CE LYS A 9 -21.871 -3.554 -2.577 1.00 0.00 C ATOM 140 NZ LYS A 9 -23.034 -3.131 -3.403 1.00 0.00 N ATOM 0 H LYS A 9 -19.232 0.574 0.376 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.255 -2.038 0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.725 -0.282 -1.338 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.533 -1.159 -2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -19.412 -3.292 -1.135 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -20.744 -2.313 -0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -21.084 -1.609 -3.028 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -20.004 -2.929 -3.432 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -21.540 -4.543 -2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -22.178 -3.640 -1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -23.802 -3.825 -3.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -23.366 -2.199 -3.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -22.748 -3.073 -4.401 1.00 0.00 H new ATOM 154 N GLN A 10 -16.211 0.137 -0.915 1.00 0.00 N ATOM 155 CA GLN A 10 -14.849 0.330 -1.394 1.00 0.00 C ATOM 156 C GLN A 10 -13.838 -0.067 -0.322 1.00 0.00 C ATOM 157 O GLN A 10 -12.756 -0.567 -0.630 1.00 0.00 O ATOM 158 CB GLN A 10 -14.628 1.788 -1.808 1.00 0.00 C ATOM 159 CG GLN A 10 -13.847 1.941 -3.102 1.00 0.00 C ATOM 160 CD GLN A 10 -12.660 2.873 -2.963 1.00 0.00 C ATOM 161 OE1 GLN A 10 -12.184 3.128 -1.855 1.00 0.00 O ATOM 162 NE2 GLN A 10 -12.176 3.388 -4.086 1.00 0.00 N ATOM 0 H GLN A 10 -16.741 1.000 -0.793 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.702 -0.310 -2.264 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -15.596 2.277 -1.918 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -14.098 2.307 -1.010 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.498 0.961 -3.429 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -14.511 2.319 -3.880 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.602 3.149 -4.982 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -11.378 4.023 -4.054 1.00 0.00 H new ATOM 171 N ALA A 11 -14.205 0.155 0.937 1.00 0.00 N ATOM 172 CA ALA A 11 -13.332 -0.183 2.054 1.00 0.00 C ATOM 173 C ALA A 11 -13.066 -1.682 2.098 1.00 0.00 C ATOM 174 O ALA A 11 -11.946 -2.118 2.366 1.00 0.00 O ATOM 175 CB ALA A 11 -13.945 0.286 3.364 1.00 0.00 C ATOM 0 H ALA A 11 -15.098 0.566 1.208 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.380 0.328 1.911 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -13.282 0.027 4.189 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -14.083 1.367 3.335 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -14.910 -0.199 3.508 1.00 0.00 H new ATOM 181 N GLY A 12 -14.103 -2.466 1.829 1.00 0.00 N ATOM 182 CA GLY A 12 -13.964 -3.909 1.834 1.00 0.00 C ATOM 183 C GLY A 12 -13.089 -4.401 0.699 1.00 0.00 C ATOM 184 O GLY A 12 -12.425 -5.430 0.817 1.00 0.00 O ATOM 0 H GLY A 12 -15.039 -2.127 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.537 -4.228 2.785 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.950 -4.368 1.757 1.00 0.00 H new ATOM 188 N LYS A 13 -13.089 -3.660 -0.405 1.00 0.00 N ATOM 189 CA LYS A 13 -12.288 -4.018 -1.567 1.00 0.00 C ATOM 190 C LYS A 13 -10.805 -3.818 -1.278 1.00 0.00 C ATOM 191 O LYS A 13 -9.967 -4.618 -1.694 1.00 0.00 O ATOM 192 CB LYS A 13 -12.707 -3.181 -2.777 1.00 0.00 C ATOM 193 CG LYS A 13 -13.617 -3.920 -3.743 1.00 0.00 C ATOM 194 CD LYS A 13 -15.039 -4.004 -3.211 1.00 0.00 C ATOM 195 CE LYS A 13 -16.038 -4.264 -4.328 1.00 0.00 C ATOM 196 NZ LYS A 13 -17.130 -5.176 -3.895 1.00 0.00 N ATOM 0 H LYS A 13 -13.636 -2.807 -0.518 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.458 -5.071 -1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.215 -2.282 -2.428 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.814 -2.855 -3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.617 -3.411 -4.707 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.230 -4.925 -3.913 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.105 -4.801 -2.470 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.294 -3.074 -2.703 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.466 -3.318 -4.660 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.521 -4.698 -5.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.789 -5.328 -4.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.725 -6.088 -3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -17.640 -4.751 -3.095 1.00 0.00 H new ATOM 210 N VAL A 14 -10.489 -2.747 -0.558 1.00 0.00 N ATOM 211 CA VAL A 14 -9.113 -2.440 -0.206 1.00 0.00 C ATOM 212 C VAL A 14 -8.486 -3.581 0.588 1.00 0.00 C ATOM 213 O VAL A 14 -7.273 -3.789 0.542 1.00 0.00 O ATOM 214 CB VAL A 14 -9.028 -1.144 0.620 1.00 0.00 C ATOM 215 CG1 VAL A 14 -7.597 -0.655 0.682 1.00 0.00 C ATOM 216 CG2 VAL A 14 -9.937 -0.070 0.041 1.00 0.00 C ATOM 0 H VAL A 14 -11.172 -2.076 -0.207 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.564 -2.306 -1.138 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.367 -1.360 1.633 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.551 0.262 1.269 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.972 -1.416 1.149 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.236 -0.458 -0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -9.859 0.836 0.642 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.636 0.148 -0.984 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -10.968 -0.423 0.049 1.00 0.00 H new ATOM 226 N ILE A 15 -9.322 -4.318 1.314 1.00 0.00 N ATOM 227 CA ILE A 15 -8.851 -5.441 2.115 1.00 0.00 C ATOM 228 C ILE A 15 -8.180 -6.490 1.233 1.00 0.00 C ATOM 229 O ILE A 15 -7.141 -7.043 1.593 1.00 0.00 O ATOM 230 CB ILE A 15 -10.007 -6.098 2.897 1.00 0.00 C ATOM 231 CG1 ILE A 15 -10.758 -5.047 3.717 1.00 0.00 C ATOM 232 CG2 ILE A 15 -9.477 -7.203 3.803 1.00 0.00 C ATOM 233 CD1 ILE A 15 -11.941 -5.605 4.477 1.00 0.00 C ATOM 0 H ILE A 15 -10.328 -4.157 1.363 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.125 -5.048 2.827 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.701 -6.542 2.183 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -10.067 -4.587 4.423 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.105 -4.257 3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -10.306 -7.656 4.347 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.981 -7.963 3.199 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.764 -6.782 4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.425 -4.804 5.035 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.653 -6.039 3.775 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -11.599 -6.374 5.169 1.00 0.00 H new ATOM 245 N GLY A 16 -8.779 -6.753 0.077 1.00 0.00 N ATOM 246 CA GLY A 16 -8.221 -7.731 -0.839 1.00 0.00 C ATOM 247 C GLY A 16 -6.976 -7.220 -1.533 1.00 0.00 C ATOM 248 O GLY A 16 -5.927 -7.864 -1.496 1.00 0.00 O ATOM 0 H GLY A 16 -9.639 -6.308 -0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.982 -8.643 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.969 -7.994 -1.586 1.00 0.00 H new ATOM 252 N LYS A 17 -7.090 -6.057 -2.166 1.00 0.00 N ATOM 253 CA LYS A 17 -5.962 -5.457 -2.866 1.00 0.00 C ATOM 254 C LYS A 17 -4.809 -5.206 -1.904 1.00 0.00 C ATOM 255 O LYS A 17 -3.641 -5.334 -2.268 1.00 0.00 O ATOM 256 CB LYS A 17 -6.382 -4.147 -3.536 1.00 0.00 C ATOM 257 CG LYS A 17 -5.576 -3.812 -4.781 1.00 0.00 C ATOM 258 CD LYS A 17 -6.476 -3.501 -5.966 1.00 0.00 C ATOM 259 CE LYS A 17 -6.968 -4.772 -6.644 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.794 -4.714 -8.121 1.00 0.00 N ATOM 0 H LYS A 17 -7.951 -5.512 -2.208 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.629 -6.153 -3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.437 -4.207 -3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.280 -3.333 -2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.932 -2.956 -4.578 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.924 -4.650 -5.029 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.330 -2.913 -5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.932 -2.891 -6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.424 -5.629 -6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.021 -4.926 -6.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.141 -5.597 -8.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.333 -3.911 -8.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.786 -4.593 -8.347 1.00 0.00 H new ATOM 274 N GLY A 18 -5.149 -4.855 -0.670 1.00 0.00 N ATOM 275 CA GLY A 18 -4.134 -4.601 0.333 1.00 0.00 C ATOM 276 C GLY A 18 -3.459 -5.876 0.790 1.00 0.00 C ATOM 277 O GLY A 18 -2.261 -5.887 1.074 1.00 0.00 O ATOM 0 H GLY A 18 -6.110 -4.742 -0.346 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.386 -3.920 -0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.587 -4.103 1.190 1.00 0.00 H new ATOM 281 N LEU A 19 -4.228 -6.958 0.855 1.00 0.00 N ATOM 282 CA LEU A 19 -3.698 -8.248 1.274 1.00 0.00 C ATOM 283 C LEU A 19 -2.772 -8.818 0.203 1.00 0.00 C ATOM 284 O LEU A 19 -1.749 -9.428 0.513 1.00 0.00 O ATOM 285 CB LEU A 19 -4.841 -9.228 1.560 1.00 0.00 C ATOM 286 CG LEU A 19 -5.159 -9.433 3.041 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.531 -10.069 3.209 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.088 -10.288 3.702 1.00 0.00 C ATOM 0 H LEU A 19 -5.221 -6.966 0.622 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.124 -8.103 2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.740 -8.872 1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.591 -10.193 1.120 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.171 -8.459 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.740 -10.207 4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.289 -9.420 2.771 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.548 -11.036 2.707 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.330 -10.424 4.756 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.045 -11.260 3.211 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.121 -9.793 3.613 1.00 0.00 H new ATOM 300 N ARG A 20 -3.139 -8.609 -1.057 1.00 0.00 N ATOM 301 CA ARG A 20 -2.338 -9.095 -2.174 1.00 0.00 C ATOM 302 C ARG A 20 -1.057 -8.279 -2.316 1.00 0.00 C ATOM 303 O ARG A 20 -0.037 -8.782 -2.787 1.00 0.00 O ATOM 304 CB ARG A 20 -3.144 -9.032 -3.474 1.00 0.00 C ATOM 305 CG ARG A 20 -2.875 -10.198 -4.412 1.00 0.00 C ATOM 306 CD ARG A 20 -3.845 -11.341 -4.171 1.00 0.00 C ATOM 307 NE ARG A 20 -4.118 -12.095 -5.392 1.00 0.00 N ATOM 308 CZ ARG A 20 -4.962 -11.695 -6.339 1.00 0.00 C ATOM 309 NH1 ARG A 20 -5.617 -10.547 -6.212 1.00 0.00 N ATOM 310 NH2 ARG A 20 -5.151 -12.442 -7.417 1.00 0.00 N ATOM 0 H ARG A 20 -3.984 -8.107 -1.330 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.069 -10.132 -1.973 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.207 -9.008 -3.232 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.913 -8.100 -3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.957 -9.861 -5.445 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.853 -10.551 -4.272 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.435 -12.011 -3.415 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.779 -10.945 -3.773 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.632 -12.982 -5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.474 -9.967 -5.385 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.263 -10.245 -6.941 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.649 -13.324 -7.521 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.798 -12.135 -8.143 1.00 0.00 H new ATOM 324 N ALA A 21 -1.116 -7.017 -1.900 1.00 0.00 N ATOM 325 CA ALA A 21 0.039 -6.132 -1.977 1.00 0.00 C ATOM 326 C ALA A 21 1.058 -6.470 -0.898 1.00 0.00 C ATOM 327 O ALA A 21 2.264 -6.463 -1.144 1.00 0.00 O ATOM 328 CB ALA A 21 -0.399 -4.679 -1.861 1.00 0.00 C ATOM 0 H ALA A 21 -1.952 -6.586 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 21 0.515 -6.277 -2.947 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.475 -4.030 -1.920 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.085 -4.440 -2.674 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.901 -4.525 -0.906 1.00 0.00 H new ATOM 334 N ILE A 22 0.566 -6.768 0.299 1.00 0.00 N ATOM 335 CA ILE A 22 1.435 -7.114 1.416 1.00 0.00 C ATOM 336 C ILE A 22 2.113 -8.460 1.177 1.00 0.00 C ATOM 337 O ILE A 22 3.234 -8.693 1.633 1.00 0.00 O ATOM 338 CB ILE A 22 0.653 -7.167 2.745 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.103 -5.855 2.968 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.595 -7.444 3.910 1.00 0.00 C ATOM 341 CD1 ILE A 22 -1.426 -6.035 3.680 1.00 0.00 C ATOM 0 H ILE A 22 -0.430 -6.777 0.520 1.00 0.00 H new ATOM 0 HA ILE A 22 2.193 -6.334 1.487 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.070 -7.980 2.689 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.524 -5.178 3.548 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.280 -5.378 2.004 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.025 -7.478 4.839 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.094 -8.401 3.755 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.341 -6.652 3.971 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.907 -5.065 3.804 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.071 -6.687 3.091 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.254 -6.483 4.659 1.00 0.00 H new ATOM 353 N ASN A 23 1.429 -9.339 0.452 1.00 0.00 N ATOM 354 CA ASN A 23 1.968 -10.660 0.149 1.00 0.00 C ATOM 355 C ASN A 23 3.170 -10.550 -0.786 1.00 0.00 C ATOM 356 O ASN A 23 4.130 -11.310 -0.668 1.00 0.00 O ATOM 357 CB ASN A 23 0.888 -11.537 -0.492 1.00 0.00 C ATOM 358 CG ASN A 23 0.911 -12.959 0.035 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.972 -13.508 0.326 1.00 0.00 O ATOM 360 ND2 ASN A 23 -0.266 -13.561 0.163 1.00 0.00 N ATOM 0 H ASN A 23 0.503 -9.161 0.064 1.00 0.00 H new ATOM 0 HA ASN A 23 2.294 -11.119 1.082 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.092 -11.098 -0.304 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.029 -11.550 -1.573 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.314 -14.517 0.515 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.122 -13.067 -0.091 1.00 0.00 H new ATOM 367 N ILE A 24 3.107 -9.596 -1.710 1.00 0.00 N ATOM 368 CA ILE A 24 4.189 -9.382 -2.663 1.00 0.00 C ATOM 369 C ILE A 24 5.164 -8.323 -2.160 1.00 0.00 C ATOM 370 O ILE A 24 6.345 -8.336 -2.510 1.00 0.00 O ATOM 371 CB ILE A 24 3.647 -8.954 -4.040 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.520 -9.887 -4.484 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.768 -8.940 -5.070 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.889 -9.490 -5.799 1.00 0.00 C ATOM 0 H ILE A 24 2.318 -8.959 -1.818 1.00 0.00 H new ATOM 0 HA ILE A 24 4.713 -10.332 -2.766 1.00 0.00 H new ATOM 0 HB ILE A 24 3.244 -7.945 -3.956 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.911 -10.901 -4.570 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.750 -9.906 -3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.369 -8.636 -6.038 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.540 -8.236 -4.758 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.199 -9.938 -5.153 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.098 -10.196 -6.051 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.467 -8.489 -5.713 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.646 -9.498 -6.583 1.00 0.00 H new ATOM 386 N ALA A 25 4.661 -7.405 -1.340 1.00 0.00 N ATOM 387 CA ALA A 25 5.486 -6.336 -0.789 1.00 0.00 C ATOM 388 C ALA A 25 6.673 -6.900 -0.015 1.00 0.00 C ATOM 389 O ALA A 25 7.761 -6.325 -0.020 1.00 0.00 O ATOM 390 CB ALA A 25 4.649 -5.436 0.105 1.00 0.00 C ATOM 0 H ALA A 25 3.686 -7.380 -1.043 1.00 0.00 H new ATOM 0 HA ALA A 25 5.877 -5.746 -1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.276 -4.642 0.511 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.838 -4.997 -0.477 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.232 -6.023 0.923 1.00 0.00 H new ATOM 396 N GLY A 26 6.456 -8.029 0.652 1.00 0.00 N ATOM 397 CA GLY A 26 7.519 -8.651 1.422 1.00 0.00 C ATOM 398 C GLY A 26 8.727 -8.992 0.574 1.00 0.00 C ATOM 399 O GLY A 26 9.849 -9.052 1.076 1.00 0.00 O ATOM 0 H GLY A 26 5.565 -8.524 0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.821 -7.980 2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.140 -9.559 1.891 1.00 0.00 H new ATOM 403 N THR A 27 8.499 -9.218 -0.716 1.00 0.00 N ATOM 404 CA THR A 27 9.579 -9.557 -1.634 1.00 0.00 C ATOM 405 C THR A 27 10.315 -8.303 -2.092 1.00 0.00 C ATOM 406 O THR A 27 11.531 -8.188 -1.925 1.00 0.00 O ATOM 407 CB THR A 27 9.032 -10.312 -2.846 1.00 0.00 C ATOM 408 OG1 THR A 27 8.110 -11.310 -2.441 1.00 0.00 O ATOM 409 CG2 THR A 27 10.109 -10.988 -3.668 1.00 0.00 C ATOM 0 H THR A 27 7.576 -9.172 -1.148 1.00 0.00 H new ATOM 0 HA THR A 27 10.283 -10.199 -1.105 1.00 0.00 H new ATOM 0 HB THR A 27 8.549 -9.555 -3.464 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.770 -11.781 -3.230 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.652 -11.505 -4.512 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.809 -10.239 -4.038 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.643 -11.708 -3.047 1.00 0.00 H new ATOM 417 N THR A 28 9.575 -7.362 -2.672 1.00 0.00 N ATOM 418 CA THR A 28 10.159 -6.117 -3.152 1.00 0.00 C ATOM 419 C THR A 28 10.876 -5.381 -2.025 1.00 0.00 C ATOM 420 O THR A 28 11.910 -4.747 -2.241 1.00 0.00 O ATOM 421 CB THR A 28 9.078 -5.219 -3.756 1.00 0.00 C ATOM 422 OG1 THR A 28 9.627 -3.980 -4.170 1.00 0.00 O ATOM 423 CG2 THR A 28 7.944 -4.922 -2.799 1.00 0.00 C ATOM 0 H THR A 28 8.569 -7.440 -2.820 1.00 0.00 H new ATOM 0 HA THR A 28 10.889 -6.363 -3.923 1.00 0.00 H new ATOM 0 HB THR A 28 8.680 -5.777 -4.604 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.920 -3.421 -4.555 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.212 -4.281 -3.290 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.466 -5.855 -2.500 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.336 -4.416 -1.917 1.00 0.00 H new ATOM 431 N HIS A 29 10.325 -5.475 -0.818 1.00 0.00 N ATOM 432 CA HIS A 29 10.917 -4.824 0.342 1.00 0.00 C ATOM 433 C HIS A 29 12.297 -5.397 0.640 1.00 0.00 C ATOM 434 O HIS A 29 13.180 -4.696 1.134 1.00 0.00 O ATOM 435 CB HIS A 29 10.010 -4.987 1.563 1.00 0.00 C ATOM 436 CG HIS A 29 10.211 -3.930 2.606 1.00 0.00 C ATOM 437 ND1 HIS A 29 11.111 -2.898 2.464 1.00 0.00 N ATOM 438 CD2 HIS A 29 9.619 -3.750 3.811 1.00 0.00 C ATOM 439 CE1 HIS A 29 11.069 -2.127 3.538 1.00 0.00 C ATOM 440 NE2 HIS A 29 10.170 -2.625 4.369 1.00 0.00 N ATOM 0 H HIS A 29 9.470 -5.996 -0.620 1.00 0.00 H new ATOM 0 HA HIS A 29 11.024 -3.763 0.117 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.970 -4.971 1.237 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.189 -5.965 2.010 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.856 -4.375 4.250 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.666 -1.243 3.707 1.00 0.00 H new ATOM 0 HE2 HIS A 29 9.925 -2.235 5.279 1.00 0.00 H new ATOM 449 N ASP A 30 12.478 -6.678 0.333 1.00 0.00 N ATOM 450 CA ASP A 30 13.751 -7.348 0.562 1.00 0.00 C ATOM 451 C ASP A 30 14.807 -6.857 -0.422 1.00 0.00 C ATOM 452 O ASP A 30 15.880 -6.404 -0.026 1.00 0.00 O ATOM 453 CB ASP A 30 13.580 -8.863 0.430 1.00 0.00 C ATOM 454 CG ASP A 30 14.153 -9.616 1.615 1.00 0.00 C ATOM 455 OD1 ASP A 30 15.224 -9.214 2.111 1.00 0.00 O ATOM 456 OD2 ASP A 30 13.528 -10.611 2.043 1.00 0.00 O ATOM 0 H ASP A 30 11.757 -7.273 -0.076 1.00 0.00 H new ATOM 0 HA ASP A 30 14.084 -7.112 1.573 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.520 -9.099 0.331 1.00 0.00 H new ATOM 0 HB3 ASP A 30 14.069 -9.203 -0.483 1.00 0.00 H new ATOM 461 N VAL A 31 14.491 -6.951 -1.710 1.00 0.00 N ATOM 462 CA VAL A 31 15.400 -6.521 -2.760 1.00 0.00 C ATOM 463 C VAL A 31 15.847 -5.079 -2.551 1.00 0.00 C ATOM 464 O VAL A 31 17.012 -4.742 -2.765 1.00 0.00 O ATOM 465 CB VAL A 31 14.745 -6.646 -4.147 1.00 0.00 C ATOM 466 CG1 VAL A 31 15.790 -6.512 -5.235 1.00 0.00 C ATOM 467 CG2 VAL A 31 14.000 -7.967 -4.278 1.00 0.00 C ATOM 0 H VAL A 31 13.605 -7.324 -2.050 1.00 0.00 H new ATOM 0 HA VAL A 31 16.271 -7.175 -2.712 1.00 0.00 H new ATOM 0 HB VAL A 31 14.021 -5.839 -4.259 1.00 0.00 H new ATOM 0 HG11 VAL A 31 15.313 -6.602 -6.211 1.00 0.00 H new ATOM 0 HG12 VAL A 31 16.274 -5.539 -5.157 1.00 0.00 H new ATOM 0 HG13 VAL A 31 16.536 -7.298 -5.122 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.546 -8.032 -5.267 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.698 -8.793 -4.144 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.222 -8.023 -3.517 1.00 0.00 H new ATOM 477 N VAL A 32 14.915 -4.233 -2.131 1.00 0.00 N ATOM 478 CA VAL A 32 15.213 -2.827 -1.889 1.00 0.00 C ATOM 479 C VAL A 32 16.143 -2.662 -0.695 1.00 0.00 C ATOM 480 O VAL A 32 16.981 -1.759 -0.668 1.00 0.00 O ATOM 481 CB VAL A 32 13.925 -2.016 -1.644 1.00 0.00 C ATOM 482 CG1 VAL A 32 14.241 -0.533 -1.510 1.00 0.00 C ATOM 483 CG2 VAL A 32 12.921 -2.254 -2.760 1.00 0.00 C ATOM 0 H VAL A 32 13.946 -4.496 -1.951 1.00 0.00 H new ATOM 0 HA VAL A 32 15.707 -2.447 -2.783 1.00 0.00 H new ATOM 0 HB VAL A 32 13.480 -2.355 -0.708 1.00 0.00 H new ATOM 0 HG11 VAL A 32 13.319 0.021 -1.338 1.00 0.00 H new ATOM 0 HG12 VAL A 32 14.919 -0.380 -0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 32 14.712 -0.177 -2.426 1.00 0.00 H new ATOM 0 HG21 VAL A 32 12.019 -1.673 -2.568 1.00 0.00 H new ATOM 0 HG22 VAL A 32 13.355 -1.947 -3.712 1.00 0.00 H new ATOM 0 HG23 VAL A 32 12.668 -3.313 -2.802 1.00 0.00 H new ATOM 493 N SER A 33 15.997 -3.543 0.289 1.00 0.00 N ATOM 494 CA SER A 33 16.830 -3.496 1.485 1.00 0.00 C ATOM 495 C SER A 33 18.273 -3.855 1.150 1.00 0.00 C ATOM 496 O SER A 33 19.210 -3.288 1.711 1.00 0.00 O ATOM 497 CB SER A 33 16.285 -4.452 2.549 1.00 0.00 C ATOM 498 OG SER A 33 16.581 -3.985 3.853 1.00 0.00 O ATOM 0 H SER A 33 15.310 -4.297 0.282 1.00 0.00 H new ATOM 0 HA SER A 33 16.808 -2.479 1.878 1.00 0.00 H new ATOM 0 HB2 SER A 33 15.206 -4.554 2.432 1.00 0.00 H new ATOM 0 HB3 SER A 33 16.716 -5.443 2.407 1.00 0.00 H new ATOM 0 HG SER A 33 16.221 -4.612 4.515 1.00 0.00 H new ATOM 504 N PHE A 34 18.441 -4.796 0.228 1.00 0.00 N ATOM 505 CA PHE A 34 19.770 -5.229 -0.187 1.00 0.00 C ATOM 506 C PHE A 34 20.543 -4.063 -0.797 1.00 0.00 C ATOM 507 O PHE A 34 21.765 -3.982 -0.673 1.00 0.00 O ATOM 508 CB PHE A 34 19.666 -6.375 -1.195 1.00 0.00 C ATOM 509 CG PHE A 34 19.987 -7.720 -0.609 1.00 0.00 C ATOM 510 CD1 PHE A 34 21.277 -8.021 -0.202 1.00 0.00 C ATOM 511 CD2 PHE A 34 19.003 -8.683 -0.468 1.00 0.00 C ATOM 512 CE1 PHE A 34 21.578 -9.258 0.339 1.00 0.00 C ATOM 513 CE2 PHE A 34 19.298 -9.921 0.071 1.00 0.00 C ATOM 514 CZ PHE A 34 20.586 -10.209 0.474 1.00 0.00 C ATOM 0 H PHE A 34 17.674 -5.273 -0.246 1.00 0.00 H new ATOM 0 HA PHE A 34 20.307 -5.583 0.693 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.656 -6.398 -1.604 1.00 0.00 H new ATOM 0 HB3 PHE A 34 20.343 -6.179 -2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 34 22.057 -7.281 -0.308 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.993 -8.465 -0.783 1.00 0.00 H new ATOM 0 HE1 PHE A 34 22.587 -9.479 0.655 1.00 0.00 H new ATOM 0 HE2 PHE A 34 18.520 -10.663 0.177 1.00 0.00 H new ATOM 0 HZ PHE A 34 20.818 -11.177 0.894 1.00 0.00 H new ATOM 524 N PHE A 35 19.819 -3.162 -1.451 1.00 0.00 N ATOM 525 CA PHE A 35 20.429 -1.995 -2.077 1.00 0.00 C ATOM 526 C PHE A 35 20.603 -0.868 -1.062 1.00 0.00 C ATOM 527 O PHE A 35 21.529 -0.065 -1.163 1.00 0.00 O ATOM 528 CB PHE A 35 19.576 -1.517 -3.255 1.00 0.00 C ATOM 529 CG PHE A 35 20.322 -1.468 -4.557 1.00 0.00 C ATOM 530 CD1 PHE A 35 21.520 -0.781 -4.657 1.00 0.00 C ATOM 531 CD2 PHE A 35 19.823 -2.109 -5.679 1.00 0.00 C ATOM 532 CE1 PHE A 35 22.207 -0.734 -5.856 1.00 0.00 C ATOM 533 CE2 PHE A 35 20.508 -2.066 -6.880 1.00 0.00 C ATOM 534 CZ PHE A 35 21.701 -1.378 -6.967 1.00 0.00 C ATOM 0 H PHE A 35 18.807 -3.218 -1.562 1.00 0.00 H new ATOM 0 HA PHE A 35 21.413 -2.281 -2.448 1.00 0.00 H new ATOM 0 HB2 PHE A 35 18.717 -2.179 -3.363 1.00 0.00 H new ATOM 0 HB3 PHE A 35 19.187 -0.524 -3.031 1.00 0.00 H new ATOM 0 HD1 PHE A 35 21.922 -0.277 -3.790 1.00 0.00 H new ATOM 0 HD2 PHE A 35 18.889 -2.648 -5.615 1.00 0.00 H new ATOM 0 HE1 PHE A 35 23.140 -0.193 -5.923 1.00 0.00 H new ATOM 0 HE2 PHE A 35 20.110 -2.570 -7.748 1.00 0.00 H new ATOM 0 HZ PHE A 35 22.238 -1.343 -7.903 1.00 0.00 H new ATOM 544 N ARG A 36 19.705 -0.819 -0.083 1.00 0.00 N ATOM 545 CA ARG A 36 19.756 0.206 0.952 1.00 0.00 C ATOM 546 C ARG A 36 20.673 -0.227 2.096 1.00 0.00 C ATOM 547 O ARG A 36 21.092 -1.381 2.163 1.00 0.00 O ATOM 548 CB ARG A 36 18.350 0.495 1.484 1.00 0.00 C ATOM 549 CG ARG A 36 17.834 1.877 1.121 1.00 0.00 C ATOM 550 CD ARG A 36 17.628 2.020 -0.380 1.00 0.00 C ATOM 551 NE ARG A 36 18.561 2.977 -0.971 1.00 0.00 N ATOM 552 CZ ARG A 36 18.375 3.561 -2.153 1.00 0.00 C ATOM 553 NH1 ARG A 36 17.293 3.289 -2.875 1.00 0.00 N ATOM 554 NH2 ARG A 36 19.273 4.420 -2.616 1.00 0.00 N ATOM 0 H ARG A 36 18.933 -1.478 0.015 1.00 0.00 H new ATOM 0 HA ARG A 36 20.160 1.117 0.511 1.00 0.00 H new ATOM 0 HB2 ARG A 36 17.662 -0.255 1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 36 18.353 0.391 2.569 1.00 0.00 H new ATOM 0 HG2 ARG A 36 16.892 2.062 1.638 1.00 0.00 H new ATOM 0 HG3 ARG A 36 18.540 2.632 1.466 1.00 0.00 H new ATOM 0 HD2 ARG A 36 17.754 1.048 -0.858 1.00 0.00 H new ATOM 0 HD3 ARG A 36 16.605 2.342 -0.577 1.00 0.00 H new ATOM 0 HE ARG A 36 19.404 3.211 -0.447 1.00 0.00 H new ATOM 0 HH11 ARG A 36 16.599 2.629 -2.524 1.00 0.00 H new ATOM 0 HH12 ARG A 36 17.157 3.740 -3.780 1.00 0.00 H new ATOM 0 HH21 ARG A 36 20.106 4.633 -2.067 1.00 0.00 H new ATOM 0 HH22 ARG A 36 19.131 4.868 -3.521 1.00 0.00 H new ATOM 568 N PRO A 37 20.997 0.702 3.014 1.00 0.00 N ATOM 569 CA PRO A 37 21.867 0.413 4.152 1.00 0.00 C ATOM 570 C PRO A 37 21.124 -0.262 5.299 1.00 0.00 C ATOM 571 O PRO A 37 21.562 -1.291 5.815 1.00 0.00 O ATOM 572 CB PRO A 37 22.361 1.797 4.567 1.00 0.00 C ATOM 573 CG PRO A 37 21.262 2.732 4.178 1.00 0.00 C ATOM 574 CD PRO A 37 20.543 2.105 3.009 1.00 0.00 C ATOM 0 HA PRO A 37 22.666 -0.282 3.894 1.00 0.00 H new ATOM 0 HB2 PRO A 37 22.556 1.842 5.638 1.00 0.00 H new ATOM 0 HB3 PRO A 37 23.293 2.051 4.062 1.00 0.00 H new ATOM 0 HG2 PRO A 37 20.578 2.891 5.011 1.00 0.00 H new ATOM 0 HG3 PRO A 37 21.664 3.708 3.905 1.00 0.00 H new ATOM 0 HD2 PRO A 37 19.461 2.174 3.124 1.00 0.00 H new ATOM 0 HD3 PRO A 37 20.796 2.602 2.073 1.00 0.00 H new ATOM 582 N LYS A 38 20.001 0.324 5.691 1.00 0.00 N ATOM 583 CA LYS A 38 19.187 -0.214 6.779 1.00 0.00 C ATOM 584 C LYS A 38 18.077 0.763 7.157 1.00 0.00 C ATOM 585 O LYS A 38 18.317 1.961 7.311 1.00 0.00 O ATOM 586 CB LYS A 38 20.052 -0.509 8.007 1.00 0.00 C ATOM 587 CG LYS A 38 21.028 0.608 8.349 1.00 0.00 C ATOM 588 CD LYS A 38 22.134 0.117 9.270 1.00 0.00 C ATOM 589 CE LYS A 38 22.414 1.112 10.386 1.00 0.00 C ATOM 590 NZ LYS A 38 23.666 1.880 10.142 1.00 0.00 N ATOM 0 H LYS A 38 19.629 1.176 5.271 1.00 0.00 H new ATOM 0 HA LYS A 38 18.737 -1.144 6.431 1.00 0.00 H new ATOM 0 HB2 LYS A 38 19.402 -0.687 8.864 1.00 0.00 H new ATOM 0 HB3 LYS A 38 20.611 -1.428 7.834 1.00 0.00 H new ATOM 0 HG2 LYS A 38 21.465 1.004 7.433 1.00 0.00 H new ATOM 0 HG3 LYS A 38 20.492 1.428 8.827 1.00 0.00 H new ATOM 0 HD2 LYS A 38 21.851 -0.844 9.700 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.043 -0.048 8.692 1.00 0.00 H new ATOM 0 HE2 LYS A 38 21.576 1.803 10.476 1.00 0.00 H new ATOM 0 HE3 LYS A 38 22.492 0.581 11.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.822 2.547 10.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.470 1.223 10.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.582 2.407 9.249 1.00 0.00 H new ATOM 604 N LYS A 39 16.863 0.243 7.306 1.00 0.00 N ATOM 605 CA LYS A 39 15.718 1.069 7.667 1.00 0.00 C ATOM 606 C LYS A 39 15.437 0.983 9.163 1.00 0.00 C ATOM 607 O LYS A 39 15.555 -0.083 9.768 1.00 0.00 O ATOM 608 CB LYS A 39 14.481 0.642 6.873 1.00 0.00 C ATOM 609 CG LYS A 39 14.061 1.648 5.815 1.00 0.00 C ATOM 610 CD LYS A 39 12.756 1.244 5.144 1.00 0.00 C ATOM 611 CE LYS A 39 12.908 1.166 3.633 1.00 0.00 C ATOM 612 NZ LYS A 39 13.665 -0.044 3.212 1.00 0.00 N ATOM 0 H LYS A 39 16.647 -0.746 7.182 1.00 0.00 H new ATOM 0 HA LYS A 39 15.955 2.104 7.421 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.681 -0.316 6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.652 0.486 7.564 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.947 2.631 6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.845 1.735 5.063 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.432 0.277 5.529 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.978 1.964 5.396 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.922 1.156 3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.421 2.058 3.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.283 -0.397 2.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.669 0.199 3.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.573 -0.781 3.940 1.00 0.00 H new ATOM 626 N LYS A 40 15.064 2.111 9.757 1.00 0.00 N ATOM 627 CA LYS A 40 14.764 2.163 11.184 1.00 0.00 C ATOM 628 C LYS A 40 13.260 2.234 11.423 1.00 0.00 C ATOM 629 O LYS A 40 12.751 1.700 12.407 1.00 0.00 O ATOM 630 CB LYS A 40 15.458 3.368 11.826 1.00 0.00 C ATOM 631 CG LYS A 40 16.460 2.989 12.906 1.00 0.00 C ATOM 632 CD LYS A 40 17.858 2.825 12.335 1.00 0.00 C ATOM 633 CE LYS A 40 18.681 1.837 13.147 1.00 0.00 C ATOM 634 NZ LYS A 40 20.141 1.999 12.910 1.00 0.00 N ATOM 0 H LYS A 40 14.962 3.003 9.272 1.00 0.00 H new ATOM 0 HA LYS A 40 15.140 1.249 11.645 1.00 0.00 H new ATOM 0 HB2 LYS A 40 15.970 3.937 11.050 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.702 4.025 12.257 1.00 0.00 H new ATOM 0 HG2 LYS A 40 16.470 3.756 13.680 1.00 0.00 H new ATOM 0 HG3 LYS A 40 16.149 2.059 13.382 1.00 0.00 H new ATOM 0 HD2 LYS A 40 17.792 2.483 11.302 1.00 0.00 H new ATOM 0 HD3 LYS A 40 18.361 3.792 12.319 1.00 0.00 H new ATOM 0 HE2 LYS A 40 18.469 1.974 14.207 1.00 0.00 H new ATOM 0 HE3 LYS A 40 18.383 0.820 12.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 20.580 1.063 12.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 20.293 2.561 12.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 20.572 2.486 13.721 1.00 0.00 H new ATOM 648 N LYS A 41 12.554 2.899 10.514 1.00 0.00 N ATOM 649 CA LYS A 41 11.107 3.041 10.623 1.00 0.00 C ATOM 650 C LYS A 41 10.394 2.173 9.594 1.00 0.00 C ATOM 651 O LYS A 41 10.763 2.156 8.419 1.00 0.00 O ATOM 652 CB LYS A 41 10.702 4.505 10.441 1.00 0.00 C ATOM 653 CG LYS A 41 10.731 5.311 11.731 1.00 0.00 C ATOM 654 CD LYS A 41 11.200 6.737 11.489 1.00 0.00 C ATOM 655 CE LYS A 41 10.371 7.738 12.278 1.00 0.00 C ATOM 656 NZ LYS A 41 9.079 8.045 11.606 1.00 0.00 N ATOM 0 H LYS A 41 12.961 3.348 9.694 1.00 0.00 H new ATOM 0 HA LYS A 41 10.810 2.709 11.618 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.370 4.971 9.717 1.00 0.00 H new ATOM 0 HB3 LYS A 41 9.697 4.546 10.020 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.735 5.325 12.174 1.00 0.00 H new ATOM 0 HG3 LYS A 41 11.393 4.826 12.449 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.249 6.829 11.771 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.135 6.967 10.426 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.176 7.342 13.275 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.940 8.659 12.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.545 8.731 12.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.264 8.447 10.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.524 7.171 11.506 1.00 0.00 H new ATOM 670 N HIS A 42 9.370 1.453 10.040 1.00 0.00 N ATOM 671 CA HIS A 42 8.604 0.581 9.155 1.00 0.00 C ATOM 672 C HIS A 42 7.312 1.258 8.712 1.00 0.00 C ATOM 673 O HIS A 42 6.710 1.981 9.535 1.00 0.00 O ATOM 674 CB HIS A 42 8.289 -0.743 9.856 1.00 0.00 C ATOM 675 CG HIS A 42 9.214 -1.856 9.471 1.00 0.00 C ATOM 676 ND1 HIS A 42 8.782 -3.146 9.239 1.00 0.00 N ATOM 677 CD2 HIS A 42 10.553 -1.868 9.275 1.00 0.00 C ATOM 678 CE1 HIS A 42 9.817 -3.903 8.920 1.00 0.00 C ATOM 679 NE2 HIS A 42 10.902 -3.151 8.932 1.00 0.00 N ATOM 680 OXT HIS A 42 6.911 1.059 7.546 1.00 0.00 O ATOM 0 H HIS A 42 9.051 1.456 11.009 1.00 0.00 H new ATOM 0 HA HIS A 42 9.208 0.379 8.271 1.00 0.00 H new ATOM 0 HB2 HIS A 42 8.340 -0.595 10.935 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.265 -1.034 9.622 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.222 -1.026 9.371 1.00 0.00 H new ATOM 0 HE1 HIS A 42 9.781 -4.957 8.689 1.00 0.00 H new ATOM 0 HE2 HIS A 42 11.847 -3.471 8.721 1.00 0.00 H new TER 689 HIS A 42