USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 316 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 1 GLU N :NH3+ -164:sc= 0.286 (180deg=-0.0203) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.418 K(o=-0.42,f=-2.3!) USER MOD Single : A 14 HIS : no HE2:sc= 0.0048 K(o=0.0048,f=-1.5) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= -0.121 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 39:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.612 2.634 14.228 1.00 1.00 N ATOM 2 CA GLU A 1 -10.203 2.848 13.805 1.00 1.00 C ATOM 3 C GLU A 1 -10.109 3.092 12.304 1.00 1.00 C ATOM 4 O GLU A 1 -10.484 2.237 11.502 1.00 1.00 O ATOM 5 CB GLU A 1 -9.384 1.616 14.194 1.00 1.00 C ATOM 6 CG GLU A 1 -9.507 1.234 15.656 1.00 1.00 C ATOM 7 CD GLU A 1 -9.328 2.415 16.592 1.00 1.00 C ATOM 8 OE1 GLU A 1 -10.301 3.169 16.788 1.00 1.00 O ATOM 9 OE2 GLU A 1 -8.211 2.584 17.125 1.00 1.00 O ATOM 0 H1 GLU A 1 -11.685 2.740 15.260 1.00 1.00 H new ATOM 0 H2 GLU A 1 -12.224 3.335 13.764 1.00 1.00 H new ATOM 0 H3 GLU A 1 -11.914 1.677 13.957 1.00 1.00 H new ATOM 0 HA GLU A 1 -9.810 3.733 14.305 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -9.701 0.773 13.580 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -8.335 1.802 13.964 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -10.485 0.786 15.828 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -8.762 0.474 15.892 1.00 1.00 H new ATOM 18 N ASP A 2 -9.603 4.257 11.930 1.00 1.00 N ATOM 19 CA ASP A 2 -9.457 4.611 10.524 1.00 1.00 C ATOM 20 C ASP A 2 -8.539 3.626 9.809 1.00 1.00 C ATOM 21 O ASP A 2 -7.430 3.351 10.271 1.00 1.00 O ATOM 22 CB ASP A 2 -8.904 6.031 10.391 1.00 1.00 C ATOM 23 CG ASP A 2 -9.996 7.054 10.145 1.00 1.00 C ATOM 24 OD1 ASP A 2 -11.009 6.701 9.506 1.00 1.00 O ATOM 25 OD2 ASP A 2 -9.838 8.212 10.591 1.00 1.00 O ATOM 0 H ASP A 2 -9.286 4.975 12.581 1.00 1.00 H new ATOM 0 HA ASP A 2 -10.441 4.566 10.058 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -8.361 6.294 11.299 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -8.187 6.064 9.571 1.00 1.00 H new ATOM 30 N CYS A 3 -9.005 3.097 8.684 1.00 1.00 N ATOM 31 CA CYS A 3 -8.223 2.147 7.908 1.00 1.00 C ATOM 32 C CYS A 3 -6.883 2.742 7.498 1.00 1.00 C ATOM 33 O CYS A 3 -6.740 3.963 7.412 1.00 1.00 O ATOM 34 CB CYS A 3 -9.003 1.708 6.665 1.00 1.00 C ATOM 35 SG CYS A 3 -9.724 0.038 6.791 1.00 1.00 S ATOM 0 H CYS A 3 -9.921 3.311 8.290 1.00 1.00 H new ATOM 0 HA CYS A 3 -8.032 1.277 8.537 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -9.803 2.425 6.479 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -8.339 1.741 5.802 1.00 1.00 H new ATOM 40 N ILE A 4 -5.903 1.884 7.248 1.00 1.00 N ATOM 41 CA ILE A 4 -4.579 2.333 6.852 1.00 1.00 C ATOM 42 C ILE A 4 -4.621 3.058 5.509 1.00 1.00 C ATOM 43 O ILE A 4 -5.347 2.651 4.599 1.00 1.00 O ATOM 44 CB ILE A 4 -3.584 1.165 6.762 1.00 1.00 C ATOM 45 CG1 ILE A 4 -4.006 0.190 5.665 1.00 1.00 C ATOM 46 CG2 ILE A 4 -3.487 0.452 8.103 1.00 1.00 C ATOM 47 CD1 ILE A 4 -3.303 0.428 4.347 1.00 1.00 C ATOM 0 H ILE A 4 -6.002 0.871 7.313 1.00 1.00 H new ATOM 0 HA ILE A 4 -4.241 3.023 7.625 1.00 1.00 H new ATOM 0 HB ILE A 4 -2.601 1.562 6.509 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -3.804 -0.828 5.997 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -5.083 0.269 5.514 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.779 -0.373 8.026 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -3.145 1.153 8.864 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -4.467 0.064 8.381 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.650 -0.299 3.613 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.525 1.435 3.993 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -2.227 0.320 4.484 1.00 1.00 H new ATOM 59 N PRO A 5 -3.848 4.149 5.363 1.00 1.00 N ATOM 60 CA PRO A 5 -3.808 4.926 4.121 1.00 1.00 C ATOM 61 C PRO A 5 -3.325 4.098 2.936 1.00 1.00 C ATOM 62 O PRO A 5 -2.506 3.191 3.095 1.00 1.00 O ATOM 63 CB PRO A 5 -2.813 6.053 4.420 1.00 1.00 C ATOM 64 CG PRO A 5 -2.699 6.102 5.903 1.00 1.00 C ATOM 65 CD PRO A 5 -2.955 4.709 6.390 1.00 1.00 C ATOM 0 HA PRO A 5 -4.799 5.283 3.841 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.846 5.855 3.959 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -3.167 7.004 4.022 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -1.709 6.444 6.206 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -3.421 6.801 6.326 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -2.031 4.137 6.475 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -3.423 4.707 7.374 1.00 1.00 H new ATOM 73 N LYS A 6 -3.833 4.416 1.752 1.00 1.00 N ATOM 74 CA LYS A 6 -3.455 3.705 0.543 1.00 1.00 C ATOM 75 C LYS A 6 -2.331 4.433 -0.187 1.00 1.00 C ATOM 76 O LYS A 6 -2.315 4.497 -1.411 1.00 1.00 O ATOM 77 CB LYS A 6 -4.664 3.543 -0.376 1.00 1.00 C ATOM 78 CG LYS A 6 -5.294 4.863 -0.781 1.00 1.00 C ATOM 79 CD LYS A 6 -6.406 4.664 -1.796 1.00 1.00 C ATOM 80 CE LYS A 6 -7.110 5.973 -2.114 1.00 1.00 C ATOM 81 NZ LYS A 6 -8.400 5.755 -2.823 1.00 1.00 N ATOM 0 H LYS A 6 -4.510 5.165 1.606 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.094 2.717 0.828 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -4.360 3.004 -1.273 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -5.413 2.930 0.126 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -5.692 5.363 0.102 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -4.530 5.518 -1.201 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -5.993 4.240 -2.711 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.129 3.945 -1.409 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -7.293 6.520 -1.189 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -6.459 6.595 -2.729 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -8.847 6.673 -3.021 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -8.224 5.256 -3.718 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -9.032 5.184 -2.226 1.00 1.00 H new ATOM 95 N TRP A 7 -1.395 4.983 0.578 1.00 1.00 N ATOM 96 CA TRP A 7 -0.265 5.708 0.008 1.00 1.00 C ATOM 97 C TRP A 7 0.903 5.735 0.982 1.00 1.00 C ATOM 98 O TRP A 7 1.716 6.659 0.961 1.00 1.00 O ATOM 99 CB TRP A 7 -0.676 7.139 -0.346 1.00 1.00 C ATOM 100 CG TRP A 7 -1.319 7.258 -1.689 1.00 1.00 C ATOM 101 CD1 TRP A 7 -2.655 7.246 -1.966 1.00 1.00 C ATOM 102 CD2 TRP A 7 -0.650 7.411 -2.945 1.00 1.00 C ATOM 103 NE1 TRP A 7 -2.859 7.377 -3.317 1.00 1.00 N ATOM 104 CE2 TRP A 7 -1.643 7.480 -3.941 1.00 1.00 C ATOM 105 CE3 TRP A 7 0.691 7.493 -3.326 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -1.335 7.631 -5.291 1.00 1.00 C ATOM 107 CZ3 TRP A 7 0.996 7.642 -4.667 1.00 1.00 C ATOM 108 CH2 TRP A 7 -0.013 7.710 -5.635 1.00 1.00 C ATOM 0 H TRP A 7 -1.396 4.941 1.597 1.00 1.00 H new ATOM 0 HA TRP A 7 0.047 5.191 -0.899 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -1.366 7.509 0.413 1.00 1.00 H new ATOM 0 HB3 TRP A 7 0.205 7.780 -0.315 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -3.438 7.148 -1.229 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -3.767 7.395 -3.781 1.00 1.00 H new ATOM 0 HE3 TRP A 7 1.476 7.441 -2.586 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -2.112 7.684 -6.039 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 2.030 7.707 -4.972 1.00 1.00 H new ATOM 0 HH2 TRP A 7 0.257 7.827 -6.674 1.00 1.00 H new ATOM 119 N LYS A 8 0.984 4.717 1.834 1.00 1.00 N ATOM 120 CA LYS A 8 2.060 4.627 2.817 1.00 1.00 C ATOM 121 C LYS A 8 2.878 3.356 2.618 1.00 1.00 C ATOM 122 O LYS A 8 2.469 2.450 1.892 1.00 1.00 O ATOM 123 CB LYS A 8 1.488 4.660 4.235 1.00 1.00 C ATOM 124 CG LYS A 8 0.496 3.547 4.518 1.00 1.00 C ATOM 125 CD LYS A 8 1.201 2.258 4.906 1.00 1.00 C ATOM 126 CE LYS A 8 0.311 1.372 5.763 1.00 1.00 C ATOM 127 NZ LYS A 8 0.435 -0.059 5.389 1.00 1.00 N ATOM 0 H LYS A 8 0.319 3.944 1.864 1.00 1.00 H new ATOM 0 HA LYS A 8 2.717 5.485 2.676 1.00 1.00 H new ATOM 0 HB2 LYS A 8 2.308 4.594 4.950 1.00 1.00 H new ATOM 0 HB3 LYS A 8 0.999 5.621 4.398 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -0.175 3.852 5.321 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -0.120 3.374 3.636 1.00 1.00 H new ATOM 0 HD2 LYS A 8 1.495 1.718 4.006 1.00 1.00 H new ATOM 0 HD3 LYS A 8 2.116 2.492 5.451 1.00 1.00 H new ATOM 0 HE2 LYS A 8 0.576 1.498 6.813 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -0.727 1.687 5.656 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 -0.187 -0.631 5.995 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 0.158 -0.183 4.394 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 1.420 -0.367 5.515 1.00 1.00 H new ATOM 141 N GLY A 9 4.038 3.298 3.263 1.00 1.00 N ATOM 142 CA GLY A 9 4.900 2.137 3.143 1.00 1.00 C ATOM 143 C GLY A 9 4.293 0.890 3.759 1.00 1.00 C ATOM 144 O GLY A 9 3.696 0.950 4.834 1.00 1.00 O ATOM 0 H GLY A 9 4.397 4.036 3.868 1.00 1.00 H new ATOM 0 HA2 GLY A 9 5.109 1.952 2.089 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.855 2.347 3.625 1.00 1.00 H new ATOM 148 N CYS A 10 4.447 -0.235 3.073 1.00 1.00 N ATOM 149 CA CYS A 10 3.914 -1.498 3.556 1.00 1.00 C ATOM 150 C CYS A 10 5.027 -2.529 3.734 1.00 1.00 C ATOM 151 O CYS A 10 4.787 -3.733 3.653 1.00 1.00 O ATOM 152 CB CYS A 10 2.857 -2.033 2.589 1.00 1.00 C ATOM 153 SG CYS A 10 3.508 -2.512 0.960 1.00 1.00 S ATOM 0 H CYS A 10 4.937 -0.297 2.181 1.00 1.00 H new ATOM 0 HA CYS A 10 3.451 -1.320 4.527 1.00 1.00 H new ATOM 0 HB2 CYS A 10 2.371 -2.897 3.042 1.00 1.00 H new ATOM 0 HB3 CYS A 10 2.089 -1.272 2.451 1.00 1.00 H new ATOM 158 N VAL A 11 6.243 -2.049 3.977 1.00 1.00 N ATOM 159 CA VAL A 11 7.387 -2.928 4.167 1.00 1.00 C ATOM 160 C VAL A 11 7.714 -3.091 5.648 1.00 1.00 C ATOM 161 O VAL A 11 8.712 -2.566 6.141 1.00 1.00 O ATOM 162 CB VAL A 11 8.632 -2.398 3.430 1.00 1.00 C ATOM 163 CG1 VAL A 11 9.759 -3.417 3.485 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.287 -2.046 1.991 1.00 1.00 C ATOM 0 H VAL A 11 6.459 -1.055 4.047 1.00 1.00 H new ATOM 0 HA VAL A 11 7.115 -3.897 3.750 1.00 1.00 H new ATOM 0 HB VAL A 11 8.972 -1.491 3.930 1.00 1.00 H new ATOM 0 HG11 VAL A 11 10.630 -3.025 2.959 1.00 1.00 H new ATOM 0 HG12 VAL A 11 10.021 -3.614 4.525 1.00 1.00 H new ATOM 0 HG13 VAL A 11 9.435 -4.343 3.011 1.00 1.00 H new ATOM 0 HG21 VAL A 11 9.177 -1.673 1.484 1.00 1.00 H new ATOM 0 HG22 VAL A 11 7.922 -2.935 1.476 1.00 1.00 H new ATOM 0 HG23 VAL A 11 7.514 -1.277 1.980 1.00 1.00 H new ATOM 174 N ASN A 12 6.859 -3.823 6.355 1.00 1.00 N ATOM 175 CA ASN A 12 7.049 -4.061 7.779 1.00 1.00 C ATOM 176 C ASN A 12 5.967 -4.993 8.317 1.00 1.00 C ATOM 177 O ASN A 12 6.258 -6.094 8.785 1.00 1.00 O ATOM 178 CB ASN A 12 7.025 -2.737 8.546 1.00 1.00 C ATOM 179 CG ASN A 12 7.286 -2.922 10.028 1.00 1.00 C ATOM 180 OD1 ASN A 12 7.481 -4.041 10.502 1.00 1.00 O ATOM 181 ND2 ASN A 12 7.287 -1.821 10.769 1.00 1.00 N ATOM 0 H ASN A 12 6.026 -4.262 5.963 1.00 1.00 H new ATOM 0 HA ASN A 12 8.020 -4.536 7.920 1.00 1.00 H new ATOM 0 HB2 ASN A 12 7.775 -2.065 8.129 1.00 1.00 H new ATOM 0 HB3 ASN A 12 6.056 -2.258 8.408 1.00 1.00 H new ATOM 0 HD21 ASN A 12 7.454 -1.882 11.773 1.00 1.00 H new ATOM 0 HD22 ASN A 12 7.121 -0.913 10.334 1.00 1.00 H new ATOM 188 N ARG A 13 4.720 -4.543 8.242 1.00 1.00 N ATOM 189 CA ARG A 13 3.593 -5.335 8.715 1.00 1.00 C ATOM 190 C ARG A 13 3.235 -6.422 7.708 1.00 1.00 C ATOM 191 O ARG A 13 3.030 -7.580 8.072 1.00 1.00 O ATOM 192 CB ARG A 13 2.379 -4.436 8.955 1.00 1.00 C ATOM 193 CG ARG A 13 2.210 -4.024 10.406 1.00 1.00 C ATOM 194 CD ARG A 13 1.884 -2.549 10.539 1.00 1.00 C ATOM 195 NE ARG A 13 3.015 -1.774 10.918 1.00 1.00 N ATOM 196 CZ ARG A 13 3.664 -0.989 10.081 1.00 1.00 C ATOM 197 NH1 ARG A 13 3.425 -1.002 8.776 1.00 1.00 N ATOM 198 NH2 ARG A 13 4.557 -0.199 10.575 1.00 1.00 N ATOM 0 H ARG A 13 4.465 -3.633 7.858 1.00 1.00 H new ATOM 0 HA ARG A 13 3.881 -5.809 9.653 1.00 1.00 H new ATOM 0 HB2 ARG A 13 2.472 -3.541 8.340 1.00 1.00 H new ATOM 0 HB3 ARG A 13 1.480 -4.957 8.626 1.00 1.00 H new ATOM 0 HG2 ARG A 13 1.415 -4.614 10.861 1.00 1.00 H new ATOM 0 HG3 ARG A 13 3.125 -4.245 10.955 1.00 1.00 H new ATOM 0 HD2 ARG A 13 1.495 -2.179 9.590 1.00 1.00 H new ATOM 0 HD3 ARG A 13 1.094 -2.420 11.279 1.00 1.00 H new ATOM 0 HE ARG A 13 3.339 -1.828 11.884 1.00 1.00 H new ATOM 0 HH11 ARG A 13 2.721 -1.633 8.393 1.00 1.00 H new ATOM 0 HH12 ARG A 13 3.945 -0.381 8.156 1.00 1.00 H new ATOM 0 HH21 ARG A 13 4.738 -0.198 11.579 1.00 1.00 H new ATOM 0 HH22 ARG A 13 5.082 0.425 9.962 1.00 1.00 H new ATOM 212 N HIS A 14 3.163 -6.034 6.440 1.00 1.00 N ATOM 213 CA HIS A 14 2.830 -6.964 5.371 1.00 1.00 C ATOM 214 C HIS A 14 1.500 -7.659 5.648 1.00 1.00 C ATOM 215 O HIS A 14 1.462 -8.740 6.238 1.00 1.00 O ATOM 216 CB HIS A 14 3.948 -7.994 5.209 1.00 1.00 C ATOM 217 CG HIS A 14 4.694 -7.862 3.920 1.00 1.00 C ATOM 218 ND1 HIS A 14 4.799 -6.671 3.232 1.00 1.00 N ATOM 219 CD2 HIS A 14 5.380 -8.776 3.192 1.00 1.00 C ATOM 220 CE1 HIS A 14 5.515 -6.860 2.141 1.00 1.00 C ATOM 221 NE2 HIS A 14 5.879 -8.127 2.096 1.00 1.00 N ATOM 0 H HIS A 14 3.332 -5.078 6.128 1.00 1.00 H new ATOM 0 HA HIS A 14 2.729 -6.402 4.443 1.00 1.00 H new ATOM 0 HB2 HIS A 14 4.649 -7.892 6.038 1.00 1.00 H new ATOM 0 HB3 HIS A 14 3.522 -8.995 5.273 1.00 1.00 H new ATOM 0 HD1 HIS A 14 4.388 -5.784 3.522 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.509 -9.821 3.432 1.00 1.00 H new ATOM 0 HE1 HIS A 14 5.762 -6.106 1.409 1.00 1.00 H new ATOM 230 N GLY A 15 0.413 -7.023 5.225 1.00 1.00 N ATOM 231 CA GLY A 15 -0.906 -7.584 5.441 1.00 1.00 C ATOM 232 C GLY A 15 -1.801 -6.662 6.247 1.00 1.00 C ATOM 233 O GLY A 15 -3.007 -6.870 6.320 1.00 1.00 O ATOM 0 H GLY A 15 0.423 -6.128 4.736 1.00 1.00 H new ATOM 0 HA2 GLY A 15 -1.373 -7.789 4.478 1.00 1.00 H new ATOM 0 HA3 GLY A 15 -0.812 -8.539 5.959 1.00 1.00 H new ATOM 237 N ASP A 16 -1.205 -5.636 6.853 1.00 1.00 N ATOM 238 CA ASP A 16 -1.957 -4.682 7.655 1.00 1.00 C ATOM 239 C ASP A 16 -2.843 -3.805 6.780 1.00 1.00 C ATOM 240 O ASP A 16 -3.711 -3.092 7.282 1.00 1.00 O ATOM 241 CB ASP A 16 -1.002 -3.804 8.466 1.00 1.00 C ATOM 242 CG ASP A 16 -0.888 -4.255 9.909 1.00 1.00 C ATOM 243 OD1 ASP A 16 -0.550 -5.436 10.138 1.00 1.00 O ATOM 244 OD2 ASP A 16 -1.140 -3.429 10.812 1.00 1.00 O ATOM 0 H ASP A 16 -0.204 -5.447 6.802 1.00 1.00 H new ATOM 0 HA ASP A 16 -2.595 -5.246 8.335 1.00 1.00 H new ATOM 0 HB2 ASP A 16 -0.015 -3.822 8.004 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -1.349 -2.771 8.437 1.00 1.00 H new ATOM 249 N CYS A 17 -2.629 -3.860 5.465 1.00 1.00 N ATOM 250 CA CYS A 17 -3.421 -3.069 4.524 1.00 1.00 C ATOM 251 C CYS A 17 -4.914 -3.218 4.821 1.00 1.00 C ATOM 252 O CYS A 17 -5.364 -4.286 5.241 1.00 1.00 O ATOM 253 CB CYS A 17 -3.112 -3.499 3.088 1.00 1.00 C ATOM 254 SG CYS A 17 -1.349 -3.362 2.640 1.00 1.00 S ATOM 0 H CYS A 17 -1.915 -4.443 5.028 1.00 1.00 H new ATOM 0 HA CYS A 17 -3.155 -2.018 4.639 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -3.433 -4.532 2.951 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.700 -2.889 2.402 1.00 1.00 H new ATOM 259 N CYS A 18 -5.674 -2.145 4.624 1.00 1.00 N ATOM 260 CA CYS A 18 -7.109 -2.173 4.897 1.00 1.00 C ATOM 261 C CYS A 18 -7.813 -3.238 4.049 1.00 1.00 C ATOM 262 O CYS A 18 -7.738 -4.426 4.360 1.00 1.00 O ATOM 263 CB CYS A 18 -7.718 -0.789 4.668 1.00 1.00 C ATOM 264 SG CYS A 18 -9.523 -0.715 4.918 1.00 1.00 S ATOM 0 H CYS A 18 -5.325 -1.251 4.279 1.00 1.00 H new ATOM 0 HA CYS A 18 -7.255 -2.442 5.943 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -7.240 -0.078 5.342 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.490 -0.468 3.652 1.00 1.00 H new ATOM 269 N GLU A 19 -8.495 -2.821 2.982 1.00 1.00 N ATOM 270 CA GLU A 19 -9.194 -3.761 2.113 1.00 1.00 C ATOM 271 C GLU A 19 -8.199 -4.708 1.449 1.00 1.00 C ATOM 272 O GLU A 19 -7.090 -4.903 1.949 1.00 1.00 O ATOM 273 CB GLU A 19 -9.998 -3.002 1.054 1.00 1.00 C ATOM 274 CG GLU A 19 -10.768 -1.814 1.610 1.00 1.00 C ATOM 275 CD GLU A 19 -12.138 -1.661 0.980 1.00 1.00 C ATOM 276 OE1 GLU A 19 -12.286 -2.003 -0.211 1.00 1.00 O ATOM 277 OE2 GLU A 19 -13.066 -1.201 1.680 1.00 1.00 O ATOM 0 H GLU A 19 -8.577 -1.844 2.702 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.883 -4.352 2.717 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.319 -2.653 0.276 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -10.699 -3.689 0.580 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.879 -1.930 2.688 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -10.192 -0.903 1.445 1.00 1.00 H new ATOM 284 N GLY A 20 -8.589 -5.295 0.321 1.00 1.00 N ATOM 285 CA GLY A 20 -7.709 -6.206 -0.374 1.00 1.00 C ATOM 286 C GLY A 20 -6.657 -5.484 -1.193 1.00 1.00 C ATOM 287 O GLY A 20 -6.385 -5.859 -2.333 1.00 1.00 O ATOM 0 H GLY A 20 -9.498 -5.154 -0.120 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -7.218 -6.856 0.350 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.299 -6.847 -1.029 1.00 1.00 H new ATOM 291 N LEU A 21 -6.070 -4.444 -0.613 1.00 1.00 N ATOM 292 CA LEU A 21 -5.052 -3.662 -1.280 1.00 1.00 C ATOM 293 C LEU A 21 -3.763 -4.457 -1.440 1.00 1.00 C ATOM 294 O LEU A 21 -3.437 -5.308 -0.613 1.00 1.00 O ATOM 295 CB LEU A 21 -4.787 -2.393 -0.487 1.00 1.00 C ATOM 296 CG LEU A 21 -5.991 -1.805 0.248 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.817 -1.945 1.752 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.193 -0.345 -0.126 1.00 1.00 C ATOM 0 H LEU A 21 -6.290 -4.125 0.330 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.412 -3.404 -2.276 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.005 -2.600 0.243 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.396 -1.637 -1.167 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.878 -2.362 -0.054 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.683 -1.521 2.260 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.725 -3.000 2.011 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.918 -1.415 2.065 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.056 0.052 0.409 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.304 0.226 0.144 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.364 -0.265 -1.200 1.00 1.00 H new ATOM 310 N GLU A 22 -3.034 -4.172 -2.513 1.00 1.00 N ATOM 311 CA GLU A 22 -1.781 -4.855 -2.793 1.00 1.00 C ATOM 312 C GLU A 22 -0.593 -3.912 -2.650 1.00 1.00 C ATOM 313 O GLU A 22 -0.719 -2.704 -2.859 1.00 1.00 O ATOM 314 CB GLU A 22 -1.814 -5.447 -4.192 1.00 1.00 C ATOM 315 CG GLU A 22 -2.103 -6.936 -4.212 1.00 1.00 C ATOM 316 CD GLU A 22 -0.921 -7.766 -3.755 1.00 1.00 C ATOM 317 OE1 GLU A 22 0.197 -7.518 -4.241 1.00 1.00 O ATOM 318 OE2 GLU A 22 -1.118 -8.667 -2.912 1.00 1.00 O ATOM 0 H GLU A 22 -3.293 -3.469 -3.205 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.662 -5.657 -2.065 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -2.573 -4.930 -4.779 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -0.856 -5.264 -4.678 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.959 -7.145 -3.570 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -2.383 -7.234 -5.222 1.00 1.00 H new ATOM 325 N CYS A 23 0.551 -4.465 -2.294 1.00 1.00 N ATOM 326 CA CYS A 23 1.759 -3.676 -2.122 1.00 1.00 C ATOM 327 C CYS A 23 2.381 -3.341 -3.475 1.00 1.00 C ATOM 328 O CYS A 23 2.740 -4.236 -4.242 1.00 1.00 O ATOM 329 CB CYS A 23 2.755 -4.444 -1.259 1.00 1.00 C ATOM 330 SG CYS A 23 2.513 -4.230 0.533 1.00 1.00 S ATOM 0 H CYS A 23 0.671 -5.462 -2.117 1.00 1.00 H new ATOM 0 HA CYS A 23 1.500 -2.741 -1.626 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.684 -5.505 -1.499 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.765 -4.125 -1.518 1.00 1.00 H new ATOM 335 N TRP A 24 2.503 -2.049 -3.763 1.00 1.00 N ATOM 336 CA TRP A 24 3.079 -1.601 -5.026 1.00 1.00 C ATOM 337 C TRP A 24 4.331 -0.769 -4.786 1.00 1.00 C ATOM 338 O TRP A 24 4.377 0.053 -3.872 1.00 1.00 O ATOM 339 CB TRP A 24 2.052 -0.793 -5.816 1.00 1.00 C ATOM 340 CG TRP A 24 1.228 -1.617 -6.758 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.148 -2.977 -6.795 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.375 -1.140 -7.795 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.298 -3.373 -7.793 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.193 -2.260 -8.422 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.030 0.132 -8.257 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.086 -2.147 -9.484 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.855 0.241 -9.313 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.406 -0.896 -9.915 1.00 1.00 C ATOM 0 H TRP A 24 2.211 -1.295 -3.140 1.00 1.00 H new ATOM 0 HA TRP A 24 3.359 -2.481 -5.605 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.388 -0.285 -5.117 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.570 -0.020 -6.383 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.678 -3.646 -6.133 1.00 1.00 H new ATOM 0 HE1 TRP A 24 0.068 -4.338 -8.029 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.448 1.015 -7.797 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.511 -3.023 -9.951 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.126 1.220 -9.680 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.098 -0.779 -10.736 1.00 1.00 H new ATOM 359 N LYS A 25 5.345 -0.984 -5.618 1.00 1.00 N ATOM 360 CA LYS A 25 6.598 -0.248 -5.501 1.00 1.00 C ATOM 361 C LYS A 25 6.490 1.121 -6.162 1.00 1.00 C ATOM 362 O LYS A 25 5.776 1.287 -7.153 1.00 1.00 O ATOM 363 CB LYS A 25 7.740 -1.045 -6.137 1.00 1.00 C ATOM 364 CG LYS A 25 7.857 -2.460 -5.615 1.00 1.00 C ATOM 365 CD LYS A 25 9.024 -3.198 -6.256 1.00 1.00 C ATOM 366 CE LYS A 25 10.248 -3.194 -5.357 1.00 1.00 C ATOM 367 NZ LYS A 25 11.380 -3.952 -5.958 1.00 1.00 N ATOM 0 H LYS A 25 5.323 -1.662 -6.380 1.00 1.00 H new ATOM 0 HA LYS A 25 6.808 -0.103 -4.441 1.00 1.00 H new ATOM 0 HB2 LYS A 25 7.593 -1.076 -7.217 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.680 -0.522 -5.959 1.00 1.00 H new ATOM 0 HG2 LYS A 25 7.988 -2.440 -4.533 1.00 1.00 H new ATOM 0 HG3 LYS A 25 6.931 -3.000 -5.814 1.00 1.00 H new ATOM 0 HD2 LYS A 25 8.732 -4.226 -6.470 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.271 -2.732 -7.210 1.00 1.00 H new ATOM 0 HE2 LYS A 25 10.558 -2.166 -5.170 1.00 1.00 H new ATOM 0 HE3 LYS A 25 9.991 -3.630 -4.392 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 12.196 -3.926 -5.314 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 11.093 -4.940 -6.113 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.643 -3.521 -6.867 1.00 1.00 H new ATOM 381 N ARG A 26 7.199 2.099 -5.609 1.00 1.00 N ATOM 382 CA ARG A 26 7.187 3.449 -6.143 1.00 1.00 C ATOM 383 C ARG A 26 8.589 3.872 -6.557 1.00 1.00 C ATOM 384 O ARG A 26 9.566 3.595 -5.865 1.00 1.00 O ATOM 385 CB ARG A 26 6.631 4.424 -5.106 1.00 1.00 C ATOM 386 CG ARG A 26 6.203 5.757 -5.695 1.00 1.00 C ATOM 387 CD ARG A 26 4.777 6.110 -5.304 1.00 1.00 C ATOM 388 NE ARG A 26 3.796 5.409 -6.128 1.00 1.00 N ATOM 389 CZ ARG A 26 3.591 5.667 -7.419 1.00 1.00 C ATOM 390 NH1 ARG A 26 4.298 6.611 -8.033 1.00 1.00 N ATOM 391 NH2 ARG A 26 2.682 4.982 -8.097 1.00 1.00 N ATOM 0 H ARG A 26 7.791 1.977 -4.787 1.00 1.00 H new ATOM 0 HA ARG A 26 6.544 3.465 -7.023 1.00 1.00 H new ATOM 0 HB2 ARG A 26 5.777 3.965 -4.609 1.00 1.00 H new ATOM 0 HB3 ARG A 26 7.388 4.600 -4.342 1.00 1.00 H new ATOM 0 HG2 ARG A 26 6.879 6.540 -5.353 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.284 5.718 -6.781 1.00 1.00 H new ATOM 0 HD2 ARG A 26 4.616 5.859 -4.256 1.00 1.00 H new ATOM 0 HD3 ARG A 26 4.630 7.186 -5.401 1.00 1.00 H new ATOM 0 HE ARG A 26 3.235 4.679 -5.689 1.00 1.00 H new ATOM 0 HH11 ARG A 26 5.000 7.140 -7.516 1.00 1.00 H new ATOM 0 HH12 ARG A 26 4.139 6.806 -9.021 1.00 1.00 H new ATOM 0 HH21 ARG A 26 2.138 4.256 -7.631 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.526 5.181 -9.085 1.00 1.00 H new ATOM 405 N ARG A 27 8.678 4.544 -7.695 1.00 1.00 N ATOM 406 CA ARG A 27 9.954 5.013 -8.215 1.00 1.00 C ATOM 407 C ARG A 27 10.729 5.788 -7.153 1.00 1.00 C ATOM 408 O ARG A 27 11.854 5.427 -6.804 1.00 1.00 O ATOM 409 CB ARG A 27 9.726 5.897 -9.442 1.00 1.00 C ATOM 410 CG ARG A 27 8.736 5.313 -10.438 1.00 1.00 C ATOM 411 CD ARG A 27 9.317 5.270 -11.843 1.00 1.00 C ATOM 412 NE ARG A 27 8.308 5.548 -12.862 1.00 1.00 N ATOM 413 CZ ARG A 27 7.389 4.668 -13.255 1.00 1.00 C ATOM 414 NH1 ARG A 27 7.345 3.458 -12.716 1.00 1.00 N ATOM 415 NH2 ARG A 27 6.508 5.004 -14.189 1.00 1.00 N ATOM 0 H ARG A 27 7.876 4.778 -8.280 1.00 1.00 H new ATOM 0 HA ARG A 27 10.544 4.143 -8.501 1.00 1.00 H new ATOM 0 HB2 ARG A 27 9.367 6.873 -9.115 1.00 1.00 H new ATOM 0 HB3 ARG A 27 10.680 6.061 -9.944 1.00 1.00 H new ATOM 0 HG2 ARG A 27 8.457 4.306 -10.128 1.00 1.00 H new ATOM 0 HG3 ARG A 27 7.824 5.910 -10.439 1.00 1.00 H new ATOM 0 HD2 ARG A 27 10.124 5.998 -11.924 1.00 1.00 H new ATOM 0 HD3 ARG A 27 9.754 4.288 -12.024 1.00 1.00 H new ATOM 0 HE ARG A 27 8.307 6.470 -13.298 1.00 1.00 H new ATOM 0 HH11 ARG A 27 8.018 3.196 -11.995 1.00 1.00 H new ATOM 0 HH12 ARG A 27 6.638 2.789 -13.022 1.00 1.00 H new ATOM 0 HH21 ARG A 27 6.535 5.935 -14.605 1.00 1.00 H new ATOM 0 HH22 ARG A 27 5.803 4.331 -14.491 1.00 1.00 H new ATOM 429 N ARG A 28 10.116 6.848 -6.638 1.00 1.00 N ATOM 430 CA ARG A 28 10.745 7.670 -5.612 1.00 1.00 C ATOM 431 C ARG A 28 10.633 7.004 -4.242 1.00 1.00 C ATOM 432 O ARG A 28 11.619 6.507 -3.698 1.00 1.00 O ATOM 433 CB ARG A 28 10.102 9.058 -5.574 1.00 1.00 C ATOM 434 CG ARG A 28 11.069 10.187 -5.894 1.00 1.00 C ATOM 435 CD ARG A 28 11.568 10.869 -4.630 1.00 1.00 C ATOM 436 NE ARG A 28 12.288 12.106 -4.925 1.00 1.00 N ATOM 437 CZ ARG A 28 11.706 13.212 -5.384 1.00 1.00 C ATOM 438 NH1 ARG A 28 10.397 13.242 -5.602 1.00 1.00 N ATOM 439 NH2 ARG A 28 12.436 14.294 -5.621 1.00 1.00 N ATOM 0 H ARG A 28 9.184 7.158 -6.914 1.00 1.00 H new ATOM 0 HA ARG A 28 11.801 7.776 -5.861 1.00 1.00 H new ATOM 0 HB2 ARG A 28 9.276 9.086 -6.285 1.00 1.00 H new ATOM 0 HB3 ARG A 28 9.677 9.225 -4.584 1.00 1.00 H new ATOM 0 HG2 ARG A 28 11.917 9.793 -6.455 1.00 1.00 H new ATOM 0 HG3 ARG A 28 10.576 10.919 -6.533 1.00 1.00 H new ATOM 0 HD2 ARG A 28 10.722 11.088 -3.978 1.00 1.00 H new ATOM 0 HD3 ARG A 28 12.223 10.189 -4.085 1.00 1.00 H new ATOM 0 HE ARG A 28 13.296 12.123 -4.770 1.00 1.00 H new ATOM 0 HH11 ARG A 28 9.830 12.414 -5.418 1.00 1.00 H new ATOM 0 HH12 ARG A 28 9.958 14.093 -5.954 1.00 1.00 H new ATOM 0 HH21 ARG A 28 13.442 14.278 -5.452 1.00 1.00 H new ATOM 0 HH22 ARG A 28 11.992 15.142 -5.973 1.00 1.00 H new ATOM 453 N SER A 29 9.424 6.997 -3.694 1.00 1.00 N ATOM 454 CA SER A 29 9.178 6.391 -2.393 1.00 1.00 C ATOM 455 C SER A 29 9.343 4.875 -2.460 1.00 1.00 C ATOM 456 O SER A 29 9.467 4.304 -3.541 1.00 1.00 O ATOM 457 CB SER A 29 7.774 6.743 -1.898 1.00 1.00 C ATOM 458 OG SER A 29 6.904 7.013 -2.984 1.00 1.00 O ATOM 0 H SER A 29 8.598 7.405 -4.132 1.00 1.00 H new ATOM 0 HA SER A 29 9.911 6.788 -1.691 1.00 1.00 H new ATOM 0 HB2 SER A 29 7.376 5.919 -1.305 1.00 1.00 H new ATOM 0 HB3 SER A 29 7.823 7.612 -1.242 1.00 1.00 H new ATOM 0 HG SER A 29 6.013 7.234 -2.642 1.00 1.00 H new ATOM 464 N PHE A 30 9.340 4.235 -1.297 1.00 1.00 N ATOM 465 CA PHE A 30 9.488 2.789 -1.222 1.00 1.00 C ATOM 466 C PHE A 30 8.236 2.081 -1.758 1.00 1.00 C ATOM 467 O PHE A 30 7.605 2.563 -2.702 1.00 1.00 O ATOM 468 CB PHE A 30 9.772 2.386 0.228 1.00 1.00 C ATOM 469 CG PHE A 30 10.682 1.201 0.360 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.814 1.080 -0.430 1.00 1.00 C ATOM 471 CD2 PHE A 30 10.401 0.207 1.278 1.00 1.00 C ATOM 472 CE1 PHE A 30 12.649 -0.013 -0.302 1.00 1.00 C ATOM 473 CE2 PHE A 30 11.231 -0.889 1.409 1.00 1.00 C ATOM 474 CZ PHE A 30 12.357 -1.000 0.618 1.00 1.00 C ATOM 0 H PHE A 30 9.237 4.696 -0.393 1.00 1.00 H new ATOM 0 HA PHE A 30 10.326 2.481 -1.847 1.00 1.00 H new ATOM 0 HB2 PHE A 30 10.216 3.233 0.750 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.828 2.164 0.725 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.046 1.848 -1.153 1.00 1.00 H new ATOM 0 HD2 PHE A 30 9.522 0.288 1.900 1.00 1.00 H new ATOM 0 HE1 PHE A 30 13.530 -0.095 -0.921 1.00 1.00 H new ATOM 0 HE2 PHE A 30 10.999 -1.659 2.130 1.00 1.00 H new ATOM 0 HZ PHE A 30 13.007 -1.856 0.719 1.00 1.00 H new ATOM 484 N GLU A 31 7.883 0.942 -1.164 1.00 1.00 N ATOM 485 CA GLU A 31 6.712 0.186 -1.593 1.00 1.00 C ATOM 486 C GLU A 31 5.507 0.508 -0.712 1.00 1.00 C ATOM 487 O GLU A 31 5.581 0.420 0.511 1.00 1.00 O ATOM 488 CB GLU A 31 7.011 -1.311 -1.552 1.00 1.00 C ATOM 489 CG GLU A 31 5.836 -2.177 -1.958 1.00 1.00 C ATOM 490 CD GLU A 31 6.154 -3.657 -1.870 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.253 -4.178 -0.739 1.00 1.00 O ATOM 492 OE2 GLU A 31 6.299 -4.297 -2.932 1.00 1.00 O ATOM 0 H GLU A 31 8.392 0.524 -0.385 1.00 1.00 H new ATOM 0 HA GLU A 31 6.473 0.472 -2.617 1.00 1.00 H new ATOM 0 HB2 GLU A 31 7.852 -1.523 -2.212 1.00 1.00 H new ATOM 0 HB3 GLU A 31 7.321 -1.583 -0.543 1.00 1.00 H new ATOM 0 HG2 GLU A 31 4.983 -1.952 -1.317 1.00 1.00 H new ATOM 0 HG3 GLU A 31 5.542 -1.931 -2.978 1.00 1.00 H new ATOM 499 N VAL A 32 4.400 0.893 -1.343 1.00 1.00 N ATOM 500 CA VAL A 32 3.187 1.240 -0.619 1.00 1.00 C ATOM 501 C VAL A 32 1.996 0.409 -1.089 1.00 1.00 C ATOM 502 O VAL A 32 1.946 -0.027 -2.238 1.00 1.00 O ATOM 503 CB VAL A 32 2.852 2.730 -0.792 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.933 3.600 -0.171 1.00 1.00 C ATOM 505 CG2 VAL A 32 2.660 3.074 -2.261 1.00 1.00 C ATOM 0 H VAL A 32 4.322 0.972 -2.357 1.00 1.00 H new ATOM 0 HA VAL A 32 3.375 1.026 0.433 1.00 1.00 H new ATOM 0 HB VAL A 32 1.915 2.930 -0.273 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.676 4.651 -0.305 1.00 1.00 H new ATOM 0 HG12 VAL A 32 4.012 3.378 0.893 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.888 3.396 -0.656 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.424 4.134 -2.359 1.00 1.00 H new ATOM 0 HG22 VAL A 32 3.576 2.854 -2.809 1.00 1.00 H new ATOM 0 HG23 VAL A 32 1.842 2.481 -2.670 1.00 1.00 H new ATOM 515 N CYS A 33 1.034 0.201 -0.193 1.00 1.00 N ATOM 516 CA CYS A 33 -0.160 -0.559 -0.521 1.00 1.00 C ATOM 517 C CYS A 33 -1.118 0.262 -1.360 1.00 1.00 C ATOM 518 O CYS A 33 -1.176 1.486 -1.228 1.00 1.00 O ATOM 519 CB CYS A 33 -0.850 -1.039 0.744 1.00 1.00 C ATOM 520 SG CYS A 33 -1.379 -2.783 0.693 1.00 1.00 S ATOM 0 H CYS A 33 1.062 0.550 0.765 1.00 1.00 H new ATOM 0 HA CYS A 33 0.147 -1.426 -1.106 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.174 -0.901 1.588 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.722 -0.412 0.929 1.00 1.00 H new ATOM 525 N VAL A 34 -1.869 -0.404 -2.222 1.00 1.00 N ATOM 526 CA VAL A 34 -2.830 0.265 -3.087 1.00 1.00 C ATOM 527 C VAL A 34 -4.031 -0.625 -3.382 1.00 1.00 C ATOM 528 O VAL A 34 -3.874 -1.818 -3.643 1.00 1.00 O ATOM 529 CB VAL A 34 -2.180 0.696 -4.417 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.666 -0.514 -5.179 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.162 1.492 -5.264 1.00 1.00 C ATOM 0 H VAL A 34 -1.831 -1.416 -2.342 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.170 1.151 -2.551 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.331 1.340 -4.189 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.211 -0.189 -6.114 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -0.922 -1.035 -4.576 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.495 -1.188 -5.394 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.682 1.786 -6.198 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.035 0.878 -5.482 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.473 2.384 -4.719 1.00 1.00 H new ATOM 541 N PRO A 35 -5.252 -0.061 -3.347 1.00 1.00 N ATOM 542 CA PRO A 35 -6.484 -0.810 -3.610 1.00 1.00 C ATOM 543 C PRO A 35 -6.471 -1.494 -4.973 1.00 1.00 C ATOM 544 O PRO A 35 -6.030 -0.914 -5.965 1.00 1.00 O ATOM 545 CB PRO A 35 -7.572 0.270 -3.558 1.00 1.00 C ATOM 546 CG PRO A 35 -6.845 1.542 -3.752 1.00 1.00 C ATOM 547 CD PRO A 35 -5.546 1.341 -3.049 1.00 1.00 C ATOM 0 HA PRO A 35 -6.631 -1.618 -2.893 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.319 0.118 -4.337 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.099 0.256 -2.604 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.695 1.756 -4.810 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.397 2.383 -3.332 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.771 2.009 -3.425 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.630 1.521 -1.977 1.00 1.00 H new ATOM 555 N LYS A 36 -6.956 -2.731 -5.012 1.00 1.00 N ATOM 556 CA LYS A 36 -6.999 -3.497 -6.252 1.00 1.00 C ATOM 557 C LYS A 36 -8.028 -2.908 -7.227 1.00 1.00 C ATOM 558 O LYS A 36 -7.763 -1.893 -7.868 1.00 1.00 O ATOM 559 CB LYS A 36 -7.295 -4.974 -5.960 1.00 1.00 C ATOM 560 CG LYS A 36 -8.260 -5.203 -4.805 1.00 1.00 C ATOM 561 CD LYS A 36 -8.816 -6.619 -4.818 1.00 1.00 C ATOM 562 CE LYS A 36 -10.149 -6.702 -4.092 1.00 1.00 C ATOM 563 NZ LYS A 36 -11.294 -6.768 -5.041 1.00 1.00 N ATOM 0 H LYS A 36 -7.325 -3.224 -4.199 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.020 -3.434 -6.728 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.706 -5.435 -6.858 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -6.357 -5.484 -5.741 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -7.749 -5.020 -3.860 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -9.080 -4.488 -4.867 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -8.940 -6.952 -5.848 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -8.102 -7.295 -4.348 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -10.158 -7.583 -3.450 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -10.264 -5.833 -3.444 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -12.185 -6.824 -4.507 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -11.300 -5.916 -5.637 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -11.198 -7.611 -5.643 1.00 1.00 H new ATOM 577 N THR A 37 -9.197 -3.544 -7.339 1.00 1.00 N ATOM 578 CA THR A 37 -10.244 -3.068 -8.240 1.00 1.00 C ATOM 579 C THR A 37 -10.858 -1.765 -7.731 1.00 1.00 C ATOM 580 O THR A 37 -11.579 -1.762 -6.732 1.00 1.00 O ATOM 581 CB THR A 37 -11.332 -4.132 -8.387 1.00 1.00 C ATOM 582 OG1 THR A 37 -10.782 -5.357 -8.838 1.00 1.00 O ATOM 583 CG2 THR A 37 -12.430 -3.737 -9.354 1.00 1.00 C ATOM 0 H THR A 37 -9.440 -4.387 -6.818 1.00 1.00 H new ATOM 0 HA THR A 37 -9.792 -2.876 -9.213 1.00 1.00 H new ATOM 0 HB THR A 37 -11.766 -4.238 -7.393 1.00 1.00 H new ATOM 0 HG1 THR A 37 -11.495 -6.024 -8.923 1.00 1.00 H new ATOM 0 HG21 THR A 37 -13.169 -4.536 -9.411 1.00 1.00 H new ATOM 0 HG22 THR A 37 -12.910 -2.823 -9.005 1.00 1.00 H new ATOM 0 HG23 THR A 37 -12.001 -3.568 -10.342 1.00 1.00 H new ATOM 591 N PRO A 38 -10.588 -0.633 -8.409 1.00 1.00 N ATOM 592 CA PRO A 38 -11.121 0.667 -8.017 1.00 1.00 C ATOM 593 C PRO A 38 -12.604 0.808 -8.356 1.00 1.00 C ATOM 594 O PRO A 38 -13.087 0.225 -9.324 1.00 1.00 O ATOM 595 CB PRO A 38 -10.287 1.668 -8.831 1.00 1.00 C ATOM 596 CG PRO A 38 -9.208 0.863 -9.480 1.00 1.00 C ATOM 597 CD PRO A 38 -9.753 -0.520 -9.605 1.00 1.00 C ATOM 0 HA PRO A 38 -11.055 0.822 -6.940 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -10.901 2.173 -9.577 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -9.866 2.441 -8.188 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -8.949 1.271 -10.457 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -8.298 0.872 -8.880 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -10.332 -0.648 -10.519 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -8.962 -1.269 -9.621 1.00 1.00 H new ATOM 605 N LYS A 39 -13.319 1.591 -7.556 1.00 1.00 N ATOM 606 CA LYS A 39 -14.743 1.811 -7.776 1.00 1.00 C ATOM 607 C LYS A 39 -14.988 2.474 -9.126 1.00 1.00 C ATOM 608 O LYS A 39 -14.051 2.900 -9.799 1.00 1.00 O ATOM 609 CB LYS A 39 -15.327 2.673 -6.656 1.00 1.00 C ATOM 610 CG LYS A 39 -15.536 1.919 -5.351 1.00 1.00 C ATOM 611 CD LYS A 39 -16.959 2.066 -4.840 1.00 1.00 C ATOM 612 CE LYS A 39 -17.862 0.975 -5.385 1.00 1.00 C ATOM 613 NZ LYS A 39 -18.715 1.461 -6.504 1.00 1.00 N ATOM 0 H LYS A 39 -12.936 2.084 -6.749 1.00 1.00 H new ATOM 0 HA LYS A 39 -15.240 0.841 -7.773 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -14.662 3.518 -6.475 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -16.282 3.083 -6.985 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -15.310 0.863 -5.500 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -14.839 2.291 -4.600 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -16.961 2.031 -3.751 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -17.351 3.042 -5.128 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -17.253 0.140 -5.731 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -18.497 0.597 -4.584 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -19.315 0.684 -6.846 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -19.316 2.241 -6.169 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -18.110 1.798 -7.280 1.00 1.00 H new ATOM 627 N THR A 40 -16.256 2.558 -9.517 1.00 1.00 N ATOM 628 CA THR A 40 -16.625 3.170 -10.789 1.00 1.00 C ATOM 629 C THR A 40 -17.642 4.287 -10.581 1.00 1.00 C ATOM 630 O THR A 40 -18.855 3.991 -10.592 1.00 1.00 O ATOM 631 CB THR A 40 -17.196 2.115 -11.739 1.00 1.00 C ATOM 632 OG1 THR A 40 -18.391 1.563 -11.217 1.00 1.00 O ATOM 633 CG2 THR A 40 -16.239 0.975 -12.009 1.00 1.00 C ATOM 634 OXT THR A 40 -17.218 5.448 -10.409 1.00 1.00 O ATOM 0 H THR A 40 -17.045 2.210 -8.972 1.00 1.00 H new ATOM 0 HA THR A 40 -15.726 3.600 -11.231 1.00 1.00 H new ATOM 0 HB THR A 40 -17.383 2.640 -12.676 1.00 1.00 H new ATOM 0 HG1 THR A 40 -18.921 2.271 -10.795 1.00 1.00 H new ATOM 0 HG21 THR A 40 -16.705 0.262 -12.689 1.00 1.00 H new ATOM 0 HG22 THR A 40 -15.327 1.365 -12.461 1.00 1.00 H new ATOM 0 HG23 THR A 40 -15.995 0.475 -11.072 1.00 1.00 H new TER 642 THR A 40