USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 318 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 CYS N :NH3+ -158:sc= 0.223 (180deg=-0.197!) USER MOD Single : A 3 LYS NZ :NH3+ 147:sc= -0.275 (180deg=-1.4!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.0216 K(o=-0.022,f=-0.71) USER MOD Single : A 10 LYS NZ :NH3+ 152:sc= 1.3 (180deg=0.298) USER MOD Single : A 11 ASN : amide:sc= -2.64 K(o=-2.6,f=-4.1!) USER MOD Single : A 18 MET CE :methyl -174:sc= -2.08! (180deg=-2.45!) USER MOD Single : A 19 LYS NZ :NH3+ -113:sc= -0.197 (180deg=-1.26) USER MOD Single : A 22 TYR OH : rot 8:sc= 0.665 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.0511 X(o=0.051,f=-0.37) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 28 GLN : amide:sc= -1.28 K(o=-1.3,f=-11!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.162 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.396 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.324 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 162:sc= -0.102 (180deg=-0.661) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.554 -0.435 0.565 1.00 0.00 N ATOM 2 CA CYS A 1 2.140 -0.397 -0.800 1.00 0.00 C ATOM 3 C CYS A 1 1.028 -0.658 -1.833 1.00 0.00 C ATOM 4 O CYS A 1 0.414 -1.702 -1.794 1.00 0.00 O ATOM 5 CB CYS A 1 3.211 -1.484 -1.015 1.00 0.00 C ATOM 6 SG CYS A 1 4.937 -0.953 -1.117 1.00 0.00 S ATOM 0 H1 CYS A 1 2.168 0.088 1.221 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.611 0.003 0.550 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.472 -1.423 0.880 1.00 0.00 H new ATOM 0 HA CYS A 1 2.599 0.584 -0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.129 -2.202 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.969 -2.017 -1.935 1.00 0.00 H new ATOM 13 N ALA A 2 0.790 0.275 -2.717 1.00 0.00 N ATOM 14 CA ALA A 2 -0.263 0.107 -3.768 1.00 0.00 C ATOM 15 C ALA A 2 0.426 0.516 -5.069 1.00 0.00 C ATOM 16 O ALA A 2 1.477 1.136 -5.032 1.00 0.00 O ATOM 17 CB ALA A 2 -1.468 1.034 -3.530 1.00 0.00 C ATOM 0 H ALA A 2 1.289 1.164 -2.757 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.648 -0.913 -3.773 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.207 0.879 -4.316 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.915 0.808 -2.562 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.137 2.072 -3.544 1.00 0.00 H new ATOM 23 N LYS A 3 -0.178 0.169 -6.173 1.00 0.00 N ATOM 24 CA LYS A 3 0.430 0.526 -7.489 1.00 0.00 C ATOM 25 C LYS A 3 -0.480 1.476 -8.254 1.00 0.00 C ATOM 26 O LYS A 3 -1.681 1.487 -8.064 1.00 0.00 O ATOM 27 CB LYS A 3 0.649 -0.755 -8.311 1.00 0.00 C ATOM 28 CG LYS A 3 1.675 -1.695 -7.620 1.00 0.00 C ATOM 29 CD LYS A 3 3.055 -0.978 -7.479 1.00 0.00 C ATOM 30 CE LYS A 3 4.194 -1.958 -7.799 1.00 0.00 C ATOM 31 NZ LYS A 3 4.004 -2.472 -9.195 1.00 0.00 N ATOM 0 H LYS A 3 -1.059 -0.342 -6.222 1.00 0.00 H new ATOM 0 HA LYS A 3 1.385 1.022 -7.317 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.300 -1.277 -8.436 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.004 -0.495 -9.308 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.307 -1.987 -6.637 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.790 -2.610 -8.202 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.100 -0.123 -8.154 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.171 -0.591 -6.466 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.159 -1.460 -7.707 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.193 -2.784 -7.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.932 -2.646 -9.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.463 -3.360 -9.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.485 -1.767 -9.757 1.00 0.00 H new ATOM 45 N LYS A 4 0.114 2.248 -9.122 1.00 0.00 N ATOM 46 CA LYS A 4 -0.710 3.202 -9.903 1.00 0.00 C ATOM 47 C LYS A 4 -1.742 2.373 -10.719 1.00 0.00 C ATOM 48 O LYS A 4 -1.405 1.313 -11.209 1.00 0.00 O ATOM 49 CB LYS A 4 0.229 4.021 -10.860 1.00 0.00 C ATOM 50 CG LYS A 4 0.926 3.065 -11.894 1.00 0.00 C ATOM 51 CD LYS A 4 1.937 3.784 -12.835 1.00 0.00 C ATOM 52 CE LYS A 4 1.270 4.876 -13.718 1.00 0.00 C ATOM 53 NZ LYS A 4 2.224 5.322 -14.791 1.00 0.00 N ATOM 0 H LYS A 4 1.115 2.258 -9.319 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.234 3.903 -9.253 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.351 4.778 -11.388 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.984 4.548 -10.276 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.447 2.277 -11.351 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.160 2.582 -12.501 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.724 4.240 -12.234 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.415 3.046 -13.479 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.359 4.484 -14.170 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.979 5.727 -13.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.771 6.052 -15.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.082 5.714 -14.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.480 4.509 -15.387 1.00 0.00 H new ATOM 67 N ARG A 5 -2.935 2.900 -10.814 1.00 0.00 N ATOM 68 CA ARG A 5 -4.139 2.337 -11.540 1.00 0.00 C ATOM 69 C ARG A 5 -5.299 2.176 -10.545 1.00 0.00 C ATOM 70 O ARG A 5 -6.429 2.491 -10.859 1.00 0.00 O ATOM 71 CB ARG A 5 -3.854 0.934 -12.202 1.00 0.00 C ATOM 72 CG ARG A 5 -4.982 0.567 -13.205 1.00 0.00 C ATOM 73 CD ARG A 5 -5.143 1.724 -14.228 1.00 0.00 C ATOM 74 NE ARG A 5 -5.975 1.275 -15.384 1.00 0.00 N ATOM 75 CZ ARG A 5 -5.564 1.519 -16.593 1.00 0.00 C ATOM 76 NH1 ARG A 5 -5.645 2.748 -17.004 1.00 0.00 N ATOM 77 NH2 ARG A 5 -5.101 0.534 -17.305 1.00 0.00 N ATOM 0 H ARG A 5 -3.149 3.794 -10.371 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.388 3.038 -12.337 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.894 0.957 -12.718 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.783 0.168 -11.429 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.739 -0.362 -13.722 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.919 0.401 -12.674 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.609 2.583 -13.746 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.163 2.048 -14.579 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.855 0.783 -15.227 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.018 3.469 -16.386 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.336 2.993 -17.945 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.066 -0.407 -16.912 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.773 0.702 -18.256 1.00 0.00 H new ATOM 91 N ASN A 6 -4.984 1.692 -9.380 1.00 0.00 N ATOM 92 CA ASN A 6 -5.996 1.485 -8.293 1.00 0.00 C ATOM 93 C ASN A 6 -5.456 2.570 -7.405 1.00 0.00 C ATOM 94 O ASN A 6 -4.251 2.768 -7.363 1.00 0.00 O ATOM 95 CB ASN A 6 -5.842 0.103 -7.597 1.00 0.00 C ATOM 96 CG ASN A 6 -7.233 -0.365 -7.137 1.00 0.00 C ATOM 97 OD1 ASN A 6 -8.040 0.408 -6.665 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.581 -1.614 -7.248 1.00 0.00 N ATOM 0 H ASN A 6 -4.036 1.420 -9.121 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.046 1.511 -8.584 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.406 -0.622 -8.285 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.167 0.180 -6.745 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.507 -1.915 -6.943 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.928 -2.292 -7.640 1.00 0.00 H new ATOM 105 N TRP A 7 -6.315 3.253 -6.714 1.00 0.00 N ATOM 106 CA TRP A 7 -5.726 4.295 -5.886 1.00 0.00 C ATOM 107 C TRP A 7 -5.660 4.007 -4.422 1.00 0.00 C ATOM 108 O TRP A 7 -6.183 3.060 -3.875 1.00 0.00 O ATOM 109 CB TRP A 7 -6.488 5.571 -6.162 1.00 0.00 C ATOM 110 CG TRP A 7 -7.932 5.710 -5.754 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.476 5.379 -4.563 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.929 6.317 -6.471 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.725 5.750 -4.488 1.00 0.00 N ATOM 114 CE2 TRP A 7 -10.026 6.314 -5.627 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.024 6.869 -7.743 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.222 6.866 -6.043 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.228 7.427 -8.168 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.333 7.426 -7.316 1.00 0.00 C ATOM 0 H TRP A 7 -7.328 3.140 -6.691 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.675 4.374 -6.164 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.940 6.382 -5.682 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.440 5.747 -7.237 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.944 4.871 -3.772 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -10.348 5.623 -3.691 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.167 6.865 -8.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.075 6.864 -5.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.306 7.859 -9.155 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.269 7.856 -7.640 1.00 0.00 H new ATOM 129 N CYS A 8 -4.964 4.944 -3.881 1.00 0.00 N ATOM 130 CA CYS A 8 -4.637 5.052 -2.453 1.00 0.00 C ATOM 131 C CYS A 8 -5.685 5.917 -1.756 1.00 0.00 C ATOM 132 O CYS A 8 -6.104 5.651 -0.648 1.00 0.00 O ATOM 133 CB CYS A 8 -3.252 5.635 -2.491 1.00 0.00 C ATOM 134 SG CYS A 8 -3.008 6.743 -3.906 1.00 0.00 S ATOM 0 H CYS A 8 -4.574 5.710 -4.430 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.650 4.123 -1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.066 6.183 -1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.522 4.827 -2.535 1.00 0.00 H new ATOM 139 N GLY A 9 -6.076 6.960 -2.431 1.00 0.00 N ATOM 140 CA GLY A 9 -7.095 7.892 -1.865 1.00 0.00 C ATOM 141 C GLY A 9 -6.251 8.986 -1.228 1.00 0.00 C ATOM 142 O GLY A 9 -6.462 10.161 -1.446 1.00 0.00 O ATOM 0 H GLY A 9 -5.732 7.211 -3.358 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.751 8.289 -2.639 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.731 7.396 -1.132 1.00 0.00 H new ATOM 146 N LYS A 10 -5.316 8.518 -0.448 1.00 0.00 N ATOM 147 CA LYS A 10 -4.346 9.358 0.299 1.00 0.00 C ATOM 148 C LYS A 10 -3.033 8.640 0.205 1.00 0.00 C ATOM 149 O LYS A 10 -2.985 7.436 0.066 1.00 0.00 O ATOM 150 CB LYS A 10 -4.830 9.474 1.780 1.00 0.00 C ATOM 151 CG LYS A 10 -3.628 9.686 2.750 1.00 0.00 C ATOM 152 CD LYS A 10 -4.018 9.474 4.216 1.00 0.00 C ATOM 153 CE LYS A 10 -4.956 10.523 4.799 1.00 0.00 C ATOM 154 NZ LYS A 10 -5.311 10.131 6.202 1.00 0.00 N ATOM 0 H LYS A 10 -5.182 7.519 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.255 10.369 -0.099 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.528 10.306 1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.372 8.571 2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.826 8.997 2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.236 10.695 2.623 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.489 8.496 4.311 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.109 9.450 4.817 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.478 11.502 4.791 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.857 10.603 4.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.524 10.984 6.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.145 9.509 6.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.511 9.627 6.635 1.00 0.00 H new ATOM 168 N ASN A 11 -1.986 9.406 0.332 1.00 0.00 N ATOM 169 CA ASN A 11 -0.639 8.784 0.245 1.00 0.00 C ATOM 170 C ASN A 11 -0.250 8.079 1.555 1.00 0.00 C ATOM 171 O ASN A 11 0.839 8.268 2.065 1.00 0.00 O ATOM 172 CB ASN A 11 0.418 9.851 -0.055 1.00 0.00 C ATOM 173 CG ASN A 11 1.683 9.089 -0.454 1.00 0.00 C ATOM 174 OD1 ASN A 11 1.609 8.176 -1.241 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.848 9.405 0.022 1.00 0.00 N ATOM 0 H ASN A 11 -2.003 10.414 0.489 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.680 8.047 -0.557 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.090 10.511 -0.858 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.599 10.478 0.818 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.676 8.886 -0.270 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.936 10.172 0.688 1.00 0.00 H new ATOM 182 N GLU A 12 -1.162 7.293 2.055 1.00 0.00 N ATOM 183 CA GLU A 12 -0.928 6.537 3.318 1.00 0.00 C ATOM 184 C GLU A 12 -0.496 5.107 2.955 1.00 0.00 C ATOM 185 O GLU A 12 0.523 4.673 3.450 1.00 0.00 O ATOM 186 CB GLU A 12 -2.243 6.514 4.152 1.00 0.00 C ATOM 187 CG GLU A 12 -2.011 7.172 5.554 1.00 0.00 C ATOM 188 CD GLU A 12 -3.340 7.424 6.297 1.00 0.00 C ATOM 189 OE1 GLU A 12 -4.280 6.671 6.126 1.00 0.00 O ATOM 190 OE2 GLU A 12 -3.370 8.400 7.029 1.00 0.00 O ATOM 0 H GLU A 12 -2.078 7.140 1.633 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.147 7.012 3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.029 7.048 3.618 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.584 5.486 4.277 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.374 6.525 6.158 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.480 8.116 5.429 1.00 0.00 H new ATOM 197 N ASP A 13 -1.229 4.407 2.118 1.00 0.00 N ATOM 198 CA ASP A 13 -0.796 3.008 1.780 1.00 0.00 C ATOM 199 C ASP A 13 -0.521 2.785 0.274 1.00 0.00 C ATOM 200 O ASP A 13 -1.174 2.039 -0.432 1.00 0.00 O ATOM 201 CB ASP A 13 -1.890 2.016 2.279 1.00 0.00 C ATOM 202 CG ASP A 13 -1.185 0.704 2.648 1.00 0.00 C ATOM 203 OD1 ASP A 13 -0.483 0.195 1.789 1.00 0.00 O ATOM 204 OD2 ASP A 13 -1.367 0.263 3.768 1.00 0.00 O ATOM 0 H ASP A 13 -2.084 4.730 1.665 1.00 0.00 H new ATOM 0 HA ASP A 13 0.155 2.832 2.282 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.415 2.426 3.142 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.637 1.846 1.503 1.00 0.00 H new ATOM 209 N CYS A 14 0.489 3.476 -0.179 1.00 0.00 N ATOM 210 CA CYS A 14 0.949 3.415 -1.608 1.00 0.00 C ATOM 211 C CYS A 14 2.310 2.771 -1.529 1.00 0.00 C ATOM 212 O CYS A 14 2.889 2.663 -0.463 1.00 0.00 O ATOM 213 CB CYS A 14 1.130 4.823 -2.241 1.00 0.00 C ATOM 214 SG CYS A 14 -0.188 5.637 -3.177 1.00 0.00 S ATOM 0 H CYS A 14 1.040 4.107 0.403 1.00 0.00 H new ATOM 0 HA CYS A 14 0.219 2.883 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.401 5.499 -1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.992 4.760 -2.905 1.00 0.00 H new ATOM 219 N CYS A 15 2.791 2.348 -2.666 1.00 0.00 N ATOM 220 CA CYS A 15 4.126 1.700 -2.681 1.00 0.00 C ATOM 221 C CYS A 15 4.970 2.804 -3.255 1.00 0.00 C ATOM 222 O CYS A 15 4.768 3.239 -4.371 1.00 0.00 O ATOM 223 CB CYS A 15 4.093 0.474 -3.588 1.00 0.00 C ATOM 224 SG CYS A 15 5.248 -0.835 -3.114 1.00 0.00 S ATOM 0 H CYS A 15 2.324 2.422 -3.570 1.00 0.00 H new ATOM 0 HA CYS A 15 4.484 1.334 -1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.082 0.066 -3.592 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.315 0.786 -4.609 1.00 0.00 H new ATOM 229 N CYS A 16 5.884 3.228 -2.444 1.00 0.00 N ATOM 230 CA CYS A 16 6.795 4.316 -2.850 1.00 0.00 C ATOM 231 C CYS A 16 7.644 3.953 -4.075 1.00 0.00 C ATOM 232 O CYS A 16 7.827 2.796 -4.398 1.00 0.00 O ATOM 233 CB CYS A 16 7.632 4.621 -1.630 1.00 0.00 C ATOM 234 SG CYS A 16 8.492 3.247 -0.822 1.00 0.00 S ATOM 0 H CYS A 16 6.040 2.862 -1.505 1.00 0.00 H new ATOM 0 HA CYS A 16 6.237 5.195 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.380 5.361 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.984 5.091 -0.890 1.00 0.00 H new ATOM 239 N PRO A 17 8.130 4.973 -4.736 1.00 0.00 N ATOM 240 CA PRO A 17 7.909 6.421 -4.462 1.00 0.00 C ATOM 241 C PRO A 17 6.725 6.891 -5.304 1.00 0.00 C ATOM 242 O PRO A 17 6.812 7.094 -6.492 1.00 0.00 O ATOM 243 CB PRO A 17 9.241 7.040 -4.802 1.00 0.00 C ATOM 244 CG PRO A 17 9.585 6.303 -6.126 1.00 0.00 C ATOM 245 CD PRO A 17 9.036 4.861 -5.916 1.00 0.00 C ATOM 0 HA PRO A 17 7.637 6.690 -3.441 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.171 8.119 -4.938 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.987 6.864 -4.027 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.117 6.786 -6.984 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.659 6.297 -6.311 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.499 4.509 -6.797 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.843 4.152 -5.731 1.00 0.00 H new ATOM 253 N MET A 18 5.616 7.058 -4.654 1.00 0.00 N ATOM 254 CA MET A 18 4.368 7.498 -5.331 1.00 0.00 C ATOM 255 C MET A 18 3.598 8.290 -4.308 1.00 0.00 C ATOM 256 O MET A 18 3.781 8.059 -3.126 1.00 0.00 O ATOM 257 CB MET A 18 3.650 6.242 -5.716 1.00 0.00 C ATOM 258 CG MET A 18 2.850 6.349 -7.014 1.00 0.00 C ATOM 259 SD MET A 18 2.039 4.861 -7.651 1.00 0.00 S ATOM 260 CE MET A 18 3.021 3.710 -6.666 1.00 0.00 C ATOM 0 H MET A 18 5.517 6.904 -3.651 1.00 0.00 H new ATOM 0 HA MET A 18 4.521 8.113 -6.218 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.378 5.437 -5.817 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.974 5.961 -4.908 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.082 7.109 -6.869 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.522 6.718 -7.789 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.783 2.687 -6.957 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.081 3.898 -6.836 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.793 3.849 -5.609 1.00 0.00 H new ATOM 270 N LYS A 19 2.791 9.188 -4.785 1.00 0.00 N ATOM 271 CA LYS A 19 1.979 9.988 -3.817 1.00 0.00 C ATOM 272 C LYS A 19 0.564 9.893 -4.345 1.00 0.00 C ATOM 273 O LYS A 19 0.411 9.783 -5.553 1.00 0.00 O ATOM 274 CB LYS A 19 2.334 11.496 -3.769 1.00 0.00 C ATOM 275 CG LYS A 19 1.506 12.052 -2.547 1.00 0.00 C ATOM 276 CD LYS A 19 1.592 13.562 -2.336 1.00 0.00 C ATOM 277 CE LYS A 19 0.437 13.988 -1.401 1.00 0.00 C ATOM 278 NZ LYS A 19 -0.859 13.781 -2.135 1.00 0.00 N ATOM 0 H LYS A 19 2.655 9.404 -5.772 1.00 0.00 H new ATOM 0 HA LYS A 19 2.149 9.598 -2.813 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.404 11.649 -3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.061 11.999 -4.697 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.460 11.779 -2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.849 11.554 -1.640 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.554 13.830 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.520 14.083 -3.290 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.453 13.399 -0.484 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.548 15.033 -1.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.303 14.703 -2.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.674 13.296 -3.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.498 13.201 -1.554 1.00 0.00 H new ATOM 292 N CYS A 20 -0.444 9.930 -3.501 1.00 0.00 N ATOM 293 CA CYS A 20 -1.777 9.851 -4.104 1.00 0.00 C ATOM 294 C CYS A 20 -1.912 11.285 -4.647 1.00 0.00 C ATOM 295 O CYS A 20 -1.702 12.242 -3.919 1.00 0.00 O ATOM 296 CB CYS A 20 -2.753 9.512 -2.982 1.00 0.00 C ATOM 297 SG CYS A 20 -4.074 8.426 -3.548 1.00 0.00 S ATOM 0 H CYS A 20 -0.393 10.007 -2.485 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.955 9.106 -4.879 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.214 9.033 -2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.184 10.431 -2.585 1.00 0.00 H new ATOM 302 N ILE A 21 -2.233 11.350 -5.904 1.00 0.00 N ATOM 303 CA ILE A 21 -2.429 12.590 -6.701 1.00 0.00 C ATOM 304 C ILE A 21 -3.943 12.678 -6.724 1.00 0.00 C ATOM 305 O ILE A 21 -4.636 11.757 -6.342 1.00 0.00 O ATOM 306 CB ILE A 21 -1.931 12.427 -8.170 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.512 11.874 -8.303 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.012 13.725 -8.995 1.00 0.00 C ATOM 309 CD1 ILE A 21 0.522 12.667 -7.552 1.00 0.00 C ATOM 0 H ILE A 21 -2.381 10.508 -6.460 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.896 13.448 -6.291 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.629 11.692 -8.571 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.498 10.845 -7.944 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.240 11.847 -9.358 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.650 13.537 -10.006 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.047 14.065 -9.038 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.397 14.493 -8.526 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.503 12.213 -7.695 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.538 13.691 -7.926 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.276 12.673 -6.490 1.00 0.00 H new ATOM 321 N TYR A 22 -4.420 13.785 -7.186 1.00 0.00 N ATOM 322 CA TYR A 22 -5.875 13.990 -7.250 1.00 0.00 C ATOM 323 C TYR A 22 -6.240 14.427 -8.657 1.00 0.00 C ATOM 324 O TYR A 22 -5.372 14.795 -9.423 1.00 0.00 O ATOM 325 CB TYR A 22 -6.122 15.011 -6.149 1.00 0.00 C ATOM 326 CG TYR A 22 -5.778 14.290 -4.843 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.730 13.527 -4.200 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.496 14.358 -4.327 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.407 12.830 -3.062 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.186 13.659 -3.192 1.00 0.00 C ATOM 331 CZ TYR A 22 -5.125 12.899 -2.560 1.00 0.00 C ATOM 332 OH TYR A 22 -4.745 12.213 -1.432 1.00 0.00 O ATOM 0 H TYR A 22 -3.857 14.565 -7.526 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.502 13.115 -7.079 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.499 15.895 -6.286 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.159 15.348 -6.151 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.735 13.477 -4.594 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.744 14.959 -4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.154 12.231 -2.563 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.184 13.710 -2.792 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.467 11.609 -1.158 1.00 0.00 H new ATOM 342 N ALA A 23 -7.502 14.375 -8.959 1.00 0.00 N ATOM 343 CA ALA A 23 -7.962 14.788 -10.315 1.00 0.00 C ATOM 344 C ALA A 23 -8.805 16.022 -10.038 1.00 0.00 C ATOM 345 O ALA A 23 -8.969 16.380 -8.892 1.00 0.00 O ATOM 346 CB ALA A 23 -8.812 13.666 -10.936 1.00 0.00 C ATOM 0 H ALA A 23 -8.239 14.064 -8.327 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.150 14.986 -11.015 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.147 13.970 -11.928 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.213 12.759 -11.018 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.678 13.473 -10.303 1.00 0.00 H new ATOM 352 N TRP A 24 -9.309 16.643 -11.072 1.00 0.00 N ATOM 353 CA TRP A 24 -10.159 17.871 -10.893 1.00 0.00 C ATOM 354 C TRP A 24 -11.126 17.730 -9.688 1.00 0.00 C ATOM 355 O TRP A 24 -11.465 18.708 -9.050 1.00 0.00 O ATOM 356 CB TRP A 24 -10.946 18.120 -12.210 1.00 0.00 C ATOM 357 CG TRP A 24 -12.160 17.200 -12.295 1.00 0.00 C ATOM 358 CD1 TRP A 24 -12.316 15.963 -12.866 1.00 0.00 C ATOM 359 CD2 TRP A 24 -13.371 17.496 -11.746 1.00 0.00 C ATOM 360 NE1 TRP A 24 -13.534 15.512 -12.691 1.00 0.00 N ATOM 361 CE2 TRP A 24 -14.203 16.418 -12.015 1.00 0.00 C ATOM 362 CE3 TRP A 24 -13.820 18.597 -11.033 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -15.518 16.457 -11.553 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -15.124 18.633 -10.577 1.00 0.00 C ATOM 365 CH2 TRP A 24 -15.981 17.564 -10.833 1.00 0.00 C ATOM 0 H TRP A 24 -9.171 16.355 -12.041 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.515 18.723 -10.677 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.268 19.160 -12.256 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.294 17.950 -13.067 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -11.537 15.430 -13.391 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.897 14.618 -13.021 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -13.153 19.423 -10.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.182 15.629 -11.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -15.479 19.489 -10.022 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -17.000 17.590 -10.476 1.00 0.00 H new ATOM 376 N TYR A 25 -11.533 16.504 -9.465 1.00 0.00 N ATOM 377 CA TYR A 25 -12.465 16.158 -8.347 1.00 0.00 C ATOM 378 C TYR A 25 -12.009 16.630 -6.965 1.00 0.00 C ATOM 379 O TYR A 25 -10.935 17.160 -6.772 1.00 0.00 O ATOM 380 CB TYR A 25 -12.660 14.619 -8.288 1.00 0.00 C ATOM 381 CG TYR A 25 -13.973 14.255 -8.974 1.00 0.00 C ATOM 382 CD1 TYR A 25 -15.171 14.655 -8.414 1.00 0.00 C ATOM 383 CD2 TYR A 25 -13.988 13.537 -10.146 1.00 0.00 C ATOM 384 CE1 TYR A 25 -16.367 14.344 -9.007 1.00 0.00 C ATOM 385 CE2 TYR A 25 -15.188 13.226 -10.742 1.00 0.00 C ATOM 386 CZ TYR A 25 -16.383 13.624 -10.185 1.00 0.00 C ATOM 387 OH TYR A 25 -17.565 13.301 -10.816 1.00 0.00 O ATOM 0 H TYR A 25 -11.248 15.704 -10.030 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.392 16.684 -8.573 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.827 14.115 -8.779 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.671 14.281 -7.252 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -15.165 15.222 -7.495 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.060 13.218 -10.598 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.295 14.661 -8.554 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -15.193 12.660 -11.662 1.00 0.00 H new ATOM 0 HH TYR A 25 -17.372 12.793 -11.632 1.00 0.00 H new ATOM 397 N ASN A 26 -12.875 16.401 -6.014 1.00 0.00 N ATOM 398 CA ASN A 26 -12.585 16.802 -4.609 1.00 0.00 C ATOM 399 C ASN A 26 -12.976 15.678 -3.624 1.00 0.00 C ATOM 400 O ASN A 26 -13.669 15.926 -2.653 1.00 0.00 O ATOM 401 CB ASN A 26 -13.380 18.080 -4.343 1.00 0.00 C ATOM 402 CG ASN A 26 -12.793 18.765 -3.100 1.00 0.00 C ATOM 403 OD1 ASN A 26 -11.969 19.651 -3.192 1.00 0.00 O ATOM 404 ND2 ASN A 26 -13.170 18.391 -1.917 1.00 0.00 N ATOM 0 H ASN A 26 -13.779 15.949 -6.153 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.519 16.979 -4.464 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.327 18.746 -5.204 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.433 17.846 -4.186 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.775 18.840 -1.090 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.861 17.648 -1.813 1.00 0.00 H new ATOM 411 N GLN A 27 -12.550 14.473 -3.893 1.00 0.00 N ATOM 412 CA GLN A 27 -12.888 13.331 -2.977 1.00 0.00 C ATOM 413 C GLN A 27 -11.706 12.369 -2.816 1.00 0.00 C ATOM 414 O GLN A 27 -11.032 12.382 -1.804 1.00 0.00 O ATOM 415 CB GLN A 27 -14.114 12.538 -3.525 1.00 0.00 C ATOM 416 CG GLN A 27 -15.457 13.248 -3.245 1.00 0.00 C ATOM 417 CD GLN A 27 -16.581 12.264 -3.610 1.00 0.00 C ATOM 418 OE1 GLN A 27 -16.666 11.176 -3.081 1.00 0.00 O ATOM 419 NE2 GLN A 27 -17.468 12.581 -4.502 1.00 0.00 N ATOM 0 H GLN A 27 -11.984 14.225 -4.704 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.127 13.759 -2.003 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.999 12.397 -4.600 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.131 11.546 -3.074 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -15.526 13.539 -2.197 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -15.539 14.161 -3.835 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -17.424 13.489 -4.965 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -18.210 11.922 -4.740 1.00 0.00 H new ATOM 428 N GLN A 28 -11.480 11.561 -3.817 1.00 0.00 N ATOM 429 CA GLN A 28 -10.354 10.585 -3.762 1.00 0.00 C ATOM 430 C GLN A 28 -9.246 11.052 -4.701 1.00 0.00 C ATOM 431 O GLN A 28 -9.343 12.102 -5.308 1.00 0.00 O ATOM 432 CB GLN A 28 -10.846 9.195 -4.195 1.00 0.00 C ATOM 433 CG GLN A 28 -12.196 8.845 -3.510 1.00 0.00 C ATOM 434 CD GLN A 28 -13.338 9.180 -4.474 1.00 0.00 C ATOM 435 OE1 GLN A 28 -13.405 10.241 -5.054 1.00 0.00 O ATOM 436 NE2 GLN A 28 -14.278 8.315 -4.694 1.00 0.00 N ATOM 0 H GLN A 28 -12.030 11.535 -4.675 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.973 10.524 -2.743 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.966 9.169 -5.278 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.098 8.444 -3.939 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.223 7.788 -3.246 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.307 9.408 -2.583 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.258 7.410 -4.225 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.038 8.540 -5.336 1.00 0.00 H new ATOM 445 N GLY A 29 -8.229 10.238 -4.803 1.00 0.00 N ATOM 446 CA GLY A 29 -7.066 10.590 -5.683 1.00 0.00 C ATOM 447 C GLY A 29 -6.449 9.317 -6.215 1.00 0.00 C ATOM 448 O GLY A 29 -6.932 8.280 -5.822 1.00 0.00 O ATOM 0 H GLY A 29 -8.149 9.345 -4.317 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.396 11.222 -6.508 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.327 11.160 -5.120 1.00 0.00 H new ATOM 452 N SER A 30 -5.441 9.367 -7.053 1.00 0.00 N ATOM 453 CA SER A 30 -4.838 8.107 -7.574 1.00 0.00 C ATOM 454 C SER A 30 -3.356 8.094 -7.289 1.00 0.00 C ATOM 455 O SER A 30 -2.737 9.129 -7.262 1.00 0.00 O ATOM 456 CB SER A 30 -5.142 8.022 -9.095 1.00 0.00 C ATOM 457 OG SER A 30 -4.749 9.279 -9.637 1.00 0.00 O ATOM 0 H SER A 30 -5.013 10.227 -7.396 1.00 0.00 H new ATOM 0 HA SER A 30 -5.265 7.233 -7.081 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.590 7.205 -9.560 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.201 7.833 -9.273 1.00 0.00 H new ATOM 0 HG SER A 30 -4.916 9.286 -10.603 1.00 0.00 H new ATOM 463 N CYS A 31 -2.785 6.940 -7.099 1.00 0.00 N ATOM 464 CA CYS A 31 -1.326 6.888 -6.798 1.00 0.00 C ATOM 465 C CYS A 31 -0.525 7.102 -8.067 1.00 0.00 C ATOM 466 O CYS A 31 -0.692 6.366 -9.024 1.00 0.00 O ATOM 467 CB CYS A 31 -0.971 5.514 -6.193 1.00 0.00 C ATOM 468 SG CYS A 31 0.463 5.506 -5.085 1.00 0.00 S ATOM 0 H CYS A 31 -3.258 6.037 -7.138 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.083 7.676 -6.085 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.836 5.142 -5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.785 4.814 -7.007 1.00 0.00 H new ATOM 473 N GLN A 32 0.315 8.108 -8.055 1.00 0.00 N ATOM 474 CA GLN A 32 1.132 8.354 -9.282 1.00 0.00 C ATOM 475 C GLN A 32 2.502 8.681 -8.784 1.00 0.00 C ATOM 476 O GLN A 32 2.694 9.190 -7.689 1.00 0.00 O ATOM 477 CB GLN A 32 0.592 9.531 -10.116 1.00 0.00 C ATOM 478 CG GLN A 32 -0.946 9.403 -10.393 1.00 0.00 C ATOM 479 CD GLN A 32 -1.242 8.949 -11.840 1.00 0.00 C ATOM 480 OE1 GLN A 32 -0.729 7.977 -12.361 1.00 0.00 O ATOM 481 NE2 GLN A 32 -2.091 9.651 -12.535 1.00 0.00 N ATOM 0 H GLN A 32 0.468 8.750 -7.277 1.00 0.00 H new ATOM 0 HA GLN A 32 1.111 7.482 -9.935 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.789 10.466 -9.592 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.128 9.578 -11.064 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.381 8.689 -9.694 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.428 10.363 -10.209 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.535 10.471 -12.121 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.312 9.381 -13.493 1.00 0.00 H new ATOM 490 N THR A 33 3.441 8.395 -9.620 1.00 0.00 N ATOM 491 CA THR A 33 4.830 8.654 -9.236 1.00 0.00 C ATOM 492 C THR A 33 5.229 10.101 -9.374 1.00 0.00 C ATOM 493 O THR A 33 6.159 10.452 -10.079 1.00 0.00 O ATOM 494 CB THR A 33 5.735 7.779 -10.125 1.00 0.00 C ATOM 495 OG1 THR A 33 4.885 7.042 -11.004 1.00 0.00 O ATOM 496 CG2 THR A 33 6.419 6.814 -9.262 1.00 0.00 C ATOM 0 H THR A 33 3.305 7.995 -10.548 1.00 0.00 H new ATOM 0 HA THR A 33 4.940 8.410 -8.179 1.00 0.00 H new ATOM 0 HB THR A 33 6.452 8.388 -10.677 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.431 6.474 -11.587 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.068 6.181 -9.867 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.018 7.347 -8.524 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.681 6.195 -8.752 1.00 0.00 H new ATOM 504 N THR A 34 4.510 10.940 -8.688 1.00 0.00 N ATOM 505 CA THR A 34 4.892 12.351 -8.802 1.00 0.00 C ATOM 506 C THR A 34 4.575 13.148 -7.587 1.00 0.00 C ATOM 507 O THR A 34 3.842 12.684 -6.739 1.00 0.00 O ATOM 508 CB THR A 34 4.227 12.916 -10.088 1.00 0.00 C ATOM 509 OG1 THR A 34 4.598 14.291 -10.135 1.00 0.00 O ATOM 510 CG2 THR A 34 2.713 12.869 -9.981 1.00 0.00 C ATOM 0 H THR A 34 3.717 10.719 -8.086 1.00 0.00 H new ATOM 0 HA THR A 34 5.976 12.427 -8.883 1.00 0.00 H new ATOM 0 HB THR A 34 4.538 12.341 -10.960 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.208 14.708 -10.931 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.271 13.270 -10.893 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.390 11.837 -9.844 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.390 13.466 -9.128 1.00 0.00 H new ATOM 518 N ILE A 35 5.184 14.311 -7.597 1.00 0.00 N ATOM 519 CA ILE A 35 5.115 15.370 -6.542 1.00 0.00 C ATOM 520 C ILE A 35 5.955 14.830 -5.370 1.00 0.00 C ATOM 521 O ILE A 35 6.764 15.519 -4.792 1.00 0.00 O ATOM 522 CB ILE A 35 3.607 15.626 -6.170 1.00 0.00 C ATOM 523 CG1 ILE A 35 3.397 17.142 -5.846 1.00 0.00 C ATOM 524 CG2 ILE A 35 3.161 14.849 -4.936 1.00 0.00 C ATOM 525 CD1 ILE A 35 3.531 17.987 -7.129 1.00 0.00 C ATOM 0 H ILE A 35 5.783 14.587 -8.375 1.00 0.00 H new ATOM 0 HA ILE A 35 5.510 16.336 -6.857 1.00 0.00 H new ATOM 0 HB ILE A 35 3.022 15.299 -7.029 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.412 17.293 -5.404 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.131 17.468 -5.109 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.113 15.066 -4.729 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.282 13.781 -5.115 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.769 15.144 -4.081 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.382 19.040 -6.889 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.525 17.849 -7.554 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.780 17.671 -7.853 1.00 0.00 H new ATOM 537 N THR A 36 5.725 13.599 -5.020 1.00 0.00 N ATOM 538 CA THR A 36 6.485 12.952 -3.916 1.00 0.00 C ATOM 539 C THR A 36 6.648 11.502 -4.387 1.00 0.00 C ATOM 540 O THR A 36 6.605 10.568 -3.612 1.00 0.00 O ATOM 541 CB THR A 36 5.669 13.045 -2.606 1.00 0.00 C ATOM 542 OG1 THR A 36 5.374 14.426 -2.453 1.00 0.00 O ATOM 543 CG2 THR A 36 6.565 12.759 -1.398 1.00 0.00 C ATOM 0 H THR A 36 5.027 13.000 -5.462 1.00 0.00 H new ATOM 0 HA THR A 36 7.448 13.418 -3.708 1.00 0.00 H new ATOM 0 HB THR A 36 4.819 12.364 -2.652 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.851 14.560 -1.635 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.976 12.828 -0.484 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.984 11.756 -1.485 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.374 13.488 -1.364 1.00 0.00 H new ATOM 551 N GLY A 37 6.829 11.358 -5.678 1.00 0.00 N ATOM 552 CA GLY A 37 7.005 9.998 -6.261 1.00 0.00 C ATOM 553 C GLY A 37 8.389 9.825 -6.846 1.00 0.00 C ATOM 554 O GLY A 37 8.619 9.036 -7.738 1.00 0.00 O ATOM 0 H GLY A 37 6.862 12.125 -6.350 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.837 9.245 -5.491 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.257 9.833 -7.036 1.00 0.00 H new ATOM 558 N LEU A 38 9.284 10.599 -6.313 1.00 0.00 N ATOM 559 CA LEU A 38 10.691 10.519 -6.801 1.00 0.00 C ATOM 560 C LEU A 38 11.612 10.935 -5.677 1.00 0.00 C ATOM 561 O LEU A 38 12.327 10.123 -5.128 1.00 0.00 O ATOM 562 CB LEU A 38 10.804 11.433 -8.050 1.00 0.00 C ATOM 563 CG LEU A 38 12.258 11.521 -8.666 1.00 0.00 C ATOM 564 CD1 LEU A 38 13.209 12.464 -7.879 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.913 10.108 -8.689 1.00 0.00 C ATOM 0 H LEU A 38 9.111 11.277 -5.570 1.00 0.00 H new ATOM 0 HA LEU A 38 10.978 9.509 -7.094 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.120 11.067 -8.816 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.475 12.437 -7.781 1.00 0.00 H new ATOM 0 HG LEU A 38 12.129 11.926 -9.670 1.00 0.00 H new ATOM 0 HD11 LEU A 38 14.188 12.476 -8.358 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.797 13.473 -7.872 1.00 0.00 H new ATOM 0 HD13 LEU A 38 13.310 12.106 -6.854 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.914 10.178 -9.115 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.977 9.720 -7.672 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.307 9.436 -9.296 1.00 0.00 H new ATOM 577 N PHE A 39 11.578 12.191 -5.316 1.00 0.00 N ATOM 578 CA PHE A 39 12.468 12.676 -4.208 1.00 0.00 C ATOM 579 C PHE A 39 11.630 12.519 -2.940 1.00 0.00 C ATOM 580 O PHE A 39 11.464 13.387 -2.107 1.00 0.00 O ATOM 581 CB PHE A 39 12.854 14.165 -4.463 1.00 0.00 C ATOM 582 CG PHE A 39 11.609 15.050 -4.619 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.910 15.087 -5.812 1.00 0.00 C ATOM 584 CD2 PHE A 39 11.165 15.817 -3.557 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.790 15.877 -5.939 1.00 0.00 C ATOM 586 CE2 PHE A 39 10.046 16.608 -3.685 1.00 0.00 C ATOM 587 CZ PHE A 39 9.358 16.637 -4.875 1.00 0.00 C ATOM 0 H PHE A 39 10.978 12.902 -5.735 1.00 0.00 H new ATOM 0 HA PHE A 39 13.404 12.122 -4.133 1.00 0.00 H new ATOM 0 HB2 PHE A 39 13.461 14.532 -3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.466 14.234 -5.362 1.00 0.00 H new ATOM 0 HD1 PHE A 39 11.245 14.492 -6.649 1.00 0.00 H new ATOM 0 HD2 PHE A 39 11.701 15.795 -2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 39 9.250 15.901 -6.874 1.00 0.00 H new ATOM 0 HE2 PHE A 39 9.709 17.206 -2.851 1.00 0.00 H new ATOM 0 HZ PHE A 39 8.479 17.256 -4.975 1.00 0.00 H new ATOM 597 N LYS A 40 11.140 11.316 -2.872 1.00 0.00 N ATOM 598 CA LYS A 40 10.273 10.833 -1.772 1.00 0.00 C ATOM 599 C LYS A 40 11.154 10.453 -0.591 1.00 0.00 C ATOM 600 O LYS A 40 10.876 10.817 0.534 1.00 0.00 O ATOM 601 CB LYS A 40 9.471 9.614 -2.327 1.00 0.00 C ATOM 602 CG LYS A 40 9.047 8.638 -1.203 1.00 0.00 C ATOM 603 CD LYS A 40 8.144 9.333 -0.174 1.00 0.00 C ATOM 604 CE LYS A 40 8.385 8.700 1.207 1.00 0.00 C ATOM 605 NZ LYS A 40 7.386 9.262 2.158 1.00 0.00 N ATOM 0 H LYS A 40 11.320 10.607 -3.583 1.00 0.00 H new ATOM 0 HA LYS A 40 9.572 11.592 -1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.584 9.972 -2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.080 9.082 -3.058 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.521 7.787 -1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.934 8.245 -0.706 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.361 10.401 -0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.097 9.228 -0.459 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.288 7.616 1.150 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.398 8.912 1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.532 8.846 3.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.502 10.294 2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 6.426 9.039 1.826 1.00 0.00 H new ATOM 619 N LYS A 41 12.167 9.711 -0.948 1.00 0.00 N ATOM 620 CA LYS A 41 13.205 9.182 -0.014 1.00 0.00 C ATOM 621 C LYS A 41 12.689 7.834 0.494 1.00 0.00 C ATOM 622 O LYS A 41 12.435 7.681 1.673 1.00 0.00 O ATOM 623 CB LYS A 41 13.444 10.140 1.214 1.00 0.00 C ATOM 624 CG LYS A 41 14.719 9.693 1.978 1.00 0.00 C ATOM 625 CD LYS A 41 14.719 10.348 3.387 1.00 0.00 C ATOM 626 CE LYS A 41 15.994 9.957 4.172 1.00 0.00 C ATOM 627 NZ LYS A 41 17.200 10.300 3.359 1.00 0.00 N ATOM 0 H LYS A 41 12.325 9.433 -1.917 1.00 0.00 H new ATOM 0 HA LYS A 41 14.156 9.094 -0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.555 11.169 0.870 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.581 10.117 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.743 8.607 2.068 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.612 9.987 1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.664 11.432 3.289 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.834 10.033 3.940 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.023 10.483 5.126 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.984 8.890 4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 18.037 10.330 3.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.338 9.579 2.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.065 11.230 2.913 1.00 0.00 H new ATOM 641 N CYS A 42 12.529 6.896 -0.393 1.00 0.00 N ATOM 642 CA CYS A 42 12.041 5.549 0.004 1.00 0.00 C ATOM 643 C CYS A 42 13.010 4.665 -0.773 1.00 0.00 C ATOM 644 O CYS A 42 13.127 4.926 -1.963 1.00 0.00 O ATOM 645 CB CYS A 42 10.583 5.304 -0.467 1.00 0.00 C ATOM 646 SG CYS A 42 9.547 4.251 0.579 1.00 0.00 S ATOM 647 OXT CYS A 42 13.577 3.799 -0.144 1.00 0.00 O ATOM 0 H CYS A 42 12.718 7.007 -1.389 1.00 0.00 H new ATOM 0 HA CYS A 42 12.017 5.381 1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.092 6.272 -0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.619 4.862 -1.463 1.00 0.00 H new