USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 ALA N :NH3+ -109:sc= 0.106 (180deg=0) USER MOD Single : A 3 SER OG : rot 81:sc= 0.646 USER MOD Single : A 4 LYS NZ :NH3+ 172:sc= 0.0189 (180deg=-0.743!) USER MOD Single : A 5 LYS NZ :NH3+ -163:sc= 1.13 (180deg=0.98) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.827 -10.684 0.896 1.00 0.00 N ATOM 2 CA ALA A 1 4.686 -10.020 -0.419 1.00 0.00 C ATOM 3 C ALA A 1 4.615 -8.517 -0.225 1.00 0.00 C ATOM 4 O ALA A 1 4.226 -8.055 0.844 1.00 0.00 O ATOM 5 CB ALA A 1 3.447 -10.527 -1.142 1.00 0.00 C ATOM 0 H1 ALA A 1 5.788 -11.071 0.988 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.659 -9.992 1.654 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.134 -11.456 0.971 1.00 0.00 H new ATOM 0 HA ALA A 1 5.555 -10.257 -1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.359 -10.028 -2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.530 -11.603 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.563 -10.314 -0.542 1.00 0.00 H new ATOM 13 N CYS A 2 5.000 -7.767 -1.245 1.00 0.00 N ATOM 14 CA CYS A 2 4.986 -6.313 -1.181 1.00 0.00 C ATOM 15 C CYS A 2 4.749 -5.742 -2.574 1.00 0.00 C ATOM 16 O CYS A 2 5.391 -6.150 -3.541 1.00 0.00 O ATOM 17 CB CYS A 2 6.297 -5.793 -0.592 1.00 0.00 C ATOM 18 SG CYS A 2 7.798 -6.137 -1.561 1.00 0.00 S ATOM 0 H CYS A 2 5.329 -8.144 -2.134 1.00 0.00 H new ATOM 0 HA CYS A 2 4.175 -5.989 -0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.211 -4.714 -0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.423 -6.224 0.401 1.00 0.00 H new ATOM 23 N SER A 3 3.803 -4.823 -2.673 1.00 0.00 N ATOM 24 CA SER A 3 3.460 -4.210 -3.945 1.00 0.00 C ATOM 25 C SER A 3 4.379 -3.032 -4.254 1.00 0.00 C ATOM 26 O SER A 3 4.915 -2.396 -3.342 1.00 0.00 O ATOM 27 CB SER A 3 2.004 -3.746 -3.917 1.00 0.00 C ATOM 28 OG SER A 3 1.138 -4.823 -3.599 1.00 0.00 O ATOM 0 H SER A 3 3.256 -4.483 -1.882 1.00 0.00 H new ATOM 0 HA SER A 3 3.590 -4.954 -4.731 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.886 -2.949 -3.183 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.732 -3.329 -4.887 1.00 0.00 H new ATOM 0 HG SER A 3 1.130 -4.961 -2.629 1.00 0.00 H new ATOM 34 N LYS A 4 4.543 -2.742 -5.541 1.00 0.00 N ATOM 35 CA LYS A 4 5.378 -1.629 -5.978 1.00 0.00 C ATOM 36 C LYS A 4 4.764 -0.302 -5.537 1.00 0.00 C ATOM 37 O LYS A 4 3.581 -0.231 -5.212 1.00 0.00 O ATOM 38 CB LYS A 4 5.575 -1.647 -7.500 1.00 0.00 C ATOM 39 CG LYS A 4 6.780 -2.463 -7.959 1.00 0.00 C ATOM 40 CD LYS A 4 6.635 -3.946 -7.647 1.00 0.00 C ATOM 41 CE LYS A 4 6.246 -4.755 -8.879 1.00 0.00 C ATOM 42 NZ LYS A 4 4.897 -4.397 -9.392 1.00 0.00 N ATOM 0 H LYS A 4 4.107 -3.264 -6.301 1.00 0.00 H new ATOM 0 HA LYS A 4 6.357 -1.738 -5.511 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.677 -2.050 -7.968 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.687 -0.622 -7.854 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.915 -2.333 -9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.679 -2.080 -7.476 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.575 -4.325 -7.246 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.881 -4.081 -6.872 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.985 -4.593 -9.664 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.268 -5.817 -8.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.734 -4.873 -10.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.174 -4.701 -8.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.838 -3.367 -9.524 1.00 0.00 H new ATOM 56 N LYS A 5 5.575 0.739 -5.495 1.00 0.00 N ATOM 57 CA LYS A 5 5.106 2.046 -5.057 1.00 0.00 C ATOM 58 C LYS A 5 3.856 2.500 -5.799 1.00 0.00 C ATOM 59 O LYS A 5 2.802 2.673 -5.209 1.00 0.00 O ATOM 60 CB LYS A 5 6.216 3.095 -5.204 1.00 0.00 C ATOM 61 CG LYS A 5 5.717 4.522 -5.044 1.00 0.00 C ATOM 62 CD LYS A 5 6.808 5.469 -4.591 1.00 0.00 C ATOM 63 CE LYS A 5 6.296 6.900 -4.543 1.00 0.00 C ATOM 64 NZ LYS A 5 7.031 7.717 -3.539 1.00 0.00 N ATOM 0 H LYS A 5 6.560 0.708 -5.758 1.00 0.00 H new ATOM 0 HA LYS A 5 4.839 1.946 -4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.990 2.902 -4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.681 2.987 -6.184 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.309 4.870 -5.993 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.901 4.540 -4.321 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.166 5.173 -3.605 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.657 5.405 -5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.398 7.356 -5.528 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.233 6.898 -4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.486 8.577 -3.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.160 7.163 -2.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.961 7.982 -3.921 1.00 0.00 H new ATOM 78 N TRP A 6 3.964 2.696 -7.080 1.00 0.00 N ATOM 79 CA TRP A 6 2.831 3.150 -7.858 1.00 0.00 C ATOM 80 C TRP A 6 1.915 1.987 -8.227 1.00 0.00 C ATOM 81 O TRP A 6 1.273 2.002 -9.275 1.00 0.00 O ATOM 82 CB TRP A 6 3.322 3.902 -9.095 1.00 0.00 C ATOM 83 CG TRP A 6 4.477 4.827 -8.805 1.00 0.00 C ATOM 84 CD1 TRP A 6 5.796 4.483 -8.722 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.418 6.235 -8.527 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.562 5.590 -8.451 1.00 0.00 N ATOM 87 CE2 TRP A 6 5.739 6.677 -8.325 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.381 7.167 -8.444 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.048 8.006 -8.046 1.00 0.00 C ATOM 90 CZ3 TRP A 6 3.688 8.485 -8.164 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.012 8.895 -7.970 1.00 0.00 C ATOM 0 H TRP A 6 4.820 2.551 -7.615 1.00 0.00 H new ATOM 0 HA TRP A 6 2.239 3.837 -7.254 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.623 3.181 -9.855 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.498 4.480 -9.513 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.182 3.483 -8.851 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.578 5.601 -8.359 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.356 6.863 -8.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.069 8.323 -7.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.892 9.212 -8.094 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.219 9.933 -7.756 1.00 0.00 H new ATOM 102 N GLU A 7 1.856 0.988 -7.348 1.00 0.00 N ATOM 103 CA GLU A 7 0.997 -0.174 -7.577 1.00 0.00 C ATOM 104 C GLU A 7 -0.455 0.168 -7.219 1.00 0.00 C ATOM 105 O GLU A 7 -1.019 1.145 -7.708 1.00 0.00 O ATOM 106 CB GLU A 7 1.464 -1.359 -6.731 1.00 0.00 C ATOM 107 CG GLU A 7 1.227 -2.717 -7.365 1.00 0.00 C ATOM 108 CD GLU A 7 2.465 -3.245 -8.051 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.863 -2.695 -9.096 1.00 0.00 O ATOM 110 OE2 GLU A 7 3.081 -4.197 -7.524 1.00 0.00 O ATOM 0 H GLU A 7 2.387 0.958 -6.478 1.00 0.00 H new ATOM 0 HA GLU A 7 1.057 -0.445 -8.631 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.529 -1.247 -6.529 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.952 -1.327 -5.769 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.907 -3.424 -6.599 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.415 -2.643 -8.089 1.00 0.00 H new ATOM 117 N TYR A 8 -1.043 -0.639 -6.347 1.00 0.00 N ATOM 118 CA TYR A 8 -2.409 -0.444 -5.895 1.00 0.00 C ATOM 119 C TYR A 8 -2.610 -1.202 -4.592 1.00 0.00 C ATOM 120 O TYR A 8 -2.189 -2.353 -4.469 1.00 0.00 O ATOM 121 CB TYR A 8 -3.405 -0.938 -6.951 1.00 0.00 C ATOM 122 CG TYR A 8 -4.858 -0.789 -6.546 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.393 0.457 -6.245 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.691 -1.898 -6.458 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.715 0.594 -5.867 1.00 0.00 C ATOM 126 CE2 TYR A 8 -7.015 -1.767 -6.083 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.521 -0.520 -5.789 1.00 0.00 C ATOM 128 OH TYR A 8 -8.837 -0.387 -5.411 1.00 0.00 O ATOM 0 H TYR A 8 -0.582 -1.450 -5.933 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.586 0.620 -5.736 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.239 -0.389 -7.878 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.203 -1.988 -7.163 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.765 1.334 -6.307 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.298 -2.878 -6.686 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.114 1.570 -5.634 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.650 -2.638 -6.021 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.267 -1.268 -5.407 1.00 0.00 H new ATOM 138 N CYS A 9 -3.231 -0.559 -3.618 1.00 0.00 N ATOM 139 CA CYS A 9 -3.460 -1.185 -2.327 1.00 0.00 C ATOM 140 C CYS A 9 -4.577 -0.479 -1.568 1.00 0.00 C ATOM 141 O CYS A 9 -4.675 0.745 -1.583 1.00 0.00 O ATOM 142 CB CYS A 9 -2.167 -1.177 -1.504 1.00 0.00 C ATOM 143 SG CYS A 9 -1.348 0.451 -1.422 1.00 0.00 S ATOM 0 H CYS A 9 -3.585 0.394 -3.696 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.768 -2.217 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.392 -1.510 -0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.472 -1.900 -1.931 1.00 0.00 H new ATOM 148 N ILE A 10 -5.419 -1.262 -0.909 1.00 0.00 N ATOM 149 CA ILE A 10 -6.532 -0.722 -0.143 1.00 0.00 C ATOM 150 C ILE A 10 -6.429 -1.172 1.321 1.00 0.00 C ATOM 151 O ILE A 10 -7.146 -2.060 1.785 1.00 0.00 O ATOM 152 CB ILE A 10 -7.899 -1.119 -0.771 1.00 0.00 C ATOM 153 CG1 ILE A 10 -9.071 -0.623 0.086 1.00 0.00 C ATOM 154 CG2 ILE A 10 -7.990 -2.624 -0.994 1.00 0.00 C ATOM 155 CD1 ILE A 10 -9.117 0.883 0.244 1.00 0.00 C ATOM 0 H ILE A 10 -5.351 -2.280 -0.890 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.477 0.366 -0.171 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.965 -0.631 -1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.005 -0.961 -0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.007 -1.081 1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.957 -2.869 -1.434 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.194 -2.941 -1.668 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.884 -3.140 -0.040 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.972 1.158 0.862 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.199 1.227 0.721 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.213 1.349 -0.737 1.00 0.00 H new ATOM 167 N VAL A 11 -5.502 -0.559 2.039 1.00 0.00 N ATOM 168 CA VAL A 11 -5.279 -0.887 3.440 1.00 0.00 C ATOM 169 C VAL A 11 -6.312 -0.197 4.332 1.00 0.00 C ATOM 170 O VAL A 11 -6.700 0.944 4.081 1.00 0.00 O ATOM 171 CB VAL A 11 -3.852 -0.505 3.897 1.00 0.00 C ATOM 172 CG1 VAL A 11 -2.817 -1.331 3.150 1.00 0.00 C ATOM 173 CG2 VAL A 11 -3.592 0.983 3.700 1.00 0.00 C ATOM 0 H VAL A 11 -4.890 0.171 1.675 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.389 -1.967 3.538 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.769 -0.722 4.962 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.818 -1.050 3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.982 -2.389 3.351 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.908 -1.146 2.080 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.581 1.223 4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.698 1.234 2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.310 1.558 4.284 1.00 0.00 H new ATOM 183 N PRO A 12 -6.781 -0.888 5.384 1.00 0.00 N ATOM 184 CA PRO A 12 -7.771 -0.340 6.311 1.00 0.00 C ATOM 185 C PRO A 12 -7.260 0.912 7.021 1.00 0.00 C ATOM 186 O PRO A 12 -6.089 0.987 7.398 1.00 0.00 O ATOM 187 CB PRO A 12 -8.004 -1.472 7.319 1.00 0.00 C ATOM 188 CG PRO A 12 -6.824 -2.371 7.179 1.00 0.00 C ATOM 189 CD PRO A 12 -6.385 -2.258 5.747 1.00 0.00 C ATOM 0 HA PRO A 12 -8.680 -0.030 5.795 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.085 -1.084 8.334 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.931 -2.004 7.106 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.024 -2.073 7.857 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.086 -3.400 7.427 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.311 -2.408 5.642 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.874 -3.000 5.116 1.00 0.00 H new ATOM 197 N ILE A 13 -8.148 1.890 7.189 1.00 0.00 N ATOM 198 CA ILE A 13 -7.817 3.160 7.839 1.00 0.00 C ATOM 199 C ILE A 13 -7.214 2.947 9.230 1.00 0.00 C ATOM 200 O ILE A 13 -6.417 3.755 9.701 1.00 0.00 O ATOM 201 CB ILE A 13 -9.069 4.061 7.956 1.00 0.00 C ATOM 202 CG1 ILE A 13 -9.743 4.211 6.587 1.00 0.00 C ATOM 203 CG2 ILE A 13 -8.701 5.429 8.519 1.00 0.00 C ATOM 204 CD1 ILE A 13 -11.036 4.998 6.626 1.00 0.00 C ATOM 0 H ILE A 13 -9.118 1.826 6.879 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.073 3.652 7.212 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.770 3.587 8.643 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.050 4.702 5.903 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -9.944 3.220 6.181 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.597 6.045 8.592 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.261 5.309 9.509 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.981 5.913 7.859 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -11.454 5.062 5.621 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.747 4.497 7.283 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -10.840 6.002 7.002 1.00 0.00 H new ATOM 216 N LEU A 14 -7.601 1.850 9.874 1.00 0.00 N ATOM 217 CA LEU A 14 -7.106 1.513 11.207 1.00 0.00 C ATOM 218 C LEU A 14 -5.584 1.369 11.210 1.00 0.00 C ATOM 219 O LEU A 14 -4.930 1.622 12.219 1.00 0.00 O ATOM 220 CB LEU A 14 -7.750 0.214 11.718 1.00 0.00 C ATOM 221 CG LEU A 14 -9.247 0.289 12.058 1.00 0.00 C ATOM 222 CD1 LEU A 14 -9.542 1.489 12.945 1.00 0.00 C ATOM 223 CD2 LEU A 14 -10.098 0.329 10.795 1.00 0.00 C ATOM 0 H LEU A 14 -8.261 1.173 9.491 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.380 2.331 11.874 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.608 -0.559 10.963 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.212 -0.108 12.609 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.508 -0.615 12.609 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.608 1.521 13.172 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.976 1.404 13.873 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.254 2.404 12.427 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.152 0.382 11.068 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.832 1.206 10.204 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.920 -0.572 10.208 1.00 0.00 H new ATOM 235 N GLY A 15 -5.030 0.962 10.075 1.00 0.00 N ATOM 236 CA GLY A 15 -3.597 0.794 9.966 1.00 0.00 C ATOM 237 C GLY A 15 -3.221 -0.578 9.451 1.00 0.00 C ATOM 238 O GLY A 15 -3.669 -1.590 9.989 1.00 0.00 O ATOM 0 H GLY A 15 -5.552 0.745 9.226 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.193 1.555 9.298 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.139 0.952 10.942 1.00 0.00 H new ATOM 242 N PHE A 16 -2.402 -0.610 8.406 1.00 0.00 N ATOM 243 CA PHE A 16 -1.962 -1.862 7.806 1.00 0.00 C ATOM 244 C PHE A 16 -0.904 -1.589 6.744 1.00 0.00 C ATOM 245 O PHE A 16 -1.042 -0.664 5.946 1.00 0.00 O ATOM 246 CB PHE A 16 -3.150 -2.603 7.179 1.00 0.00 C ATOM 247 CG PHE A 16 -2.817 -3.976 6.665 1.00 0.00 C ATOM 248 CD1 PHE A 16 -2.141 -4.886 7.462 1.00 0.00 C ATOM 249 CD2 PHE A 16 -3.182 -4.356 5.383 1.00 0.00 C ATOM 250 CE1 PHE A 16 -1.836 -6.149 6.991 1.00 0.00 C ATOM 251 CE2 PHE A 16 -2.880 -5.617 4.906 1.00 0.00 C ATOM 252 CZ PHE A 16 -2.205 -6.515 5.711 1.00 0.00 C ATOM 0 H PHE A 16 -2.027 0.224 7.954 1.00 0.00 H new ATOM 0 HA PHE A 16 -1.531 -2.488 8.587 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.944 -2.688 7.921 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.544 -2.005 6.357 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.849 -4.605 8.463 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.709 -3.658 4.749 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.310 -6.849 7.623 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -3.171 -5.901 3.905 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.966 -7.501 5.340 1.00 0.00 H new ATOM 262 N VAL A 17 0.144 -2.397 6.733 1.00 0.00 N ATOM 263 CA VAL A 17 1.209 -2.243 5.756 1.00 0.00 C ATOM 264 C VAL A 17 1.106 -3.362 4.725 1.00 0.00 C ATOM 265 O VAL A 17 0.194 -4.183 4.794 1.00 0.00 O ATOM 266 CB VAL A 17 2.613 -2.275 6.407 1.00 0.00 C ATOM 267 CG1 VAL A 17 3.599 -1.425 5.614 1.00 0.00 C ATOM 268 CG2 VAL A 17 2.558 -1.820 7.858 1.00 0.00 C ATOM 0 H VAL A 17 0.280 -3.166 7.389 1.00 0.00 H new ATOM 0 HA VAL A 17 1.088 -1.268 5.284 1.00 0.00 H new ATOM 0 HB VAL A 17 2.962 -3.308 6.392 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.578 -1.463 6.091 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.675 -1.810 4.597 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.249 -0.393 5.586 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.559 -1.853 8.288 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.177 -0.800 7.905 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.899 -2.480 8.422 1.00 0.00 H new ATOM 278 N TYR A 18 2.050 -3.402 3.793 1.00 0.00 N ATOM 279 CA TYR A 18 2.080 -4.431 2.756 1.00 0.00 C ATOM 280 C TYR A 18 3.270 -4.208 1.836 1.00 0.00 C ATOM 281 O TYR A 18 3.901 -5.156 1.379 1.00 0.00 O ATOM 282 CB TYR A 18 0.788 -4.439 1.928 1.00 0.00 C ATOM 283 CG TYR A 18 0.668 -5.646 1.024 1.00 0.00 C ATOM 284 CD1 TYR A 18 0.863 -6.929 1.524 1.00 0.00 C ATOM 285 CD2 TYR A 18 0.373 -5.507 -0.325 1.00 0.00 C ATOM 286 CE1 TYR A 18 0.767 -8.037 0.705 1.00 0.00 C ATOM 287 CE2 TYR A 18 0.272 -6.612 -1.150 1.00 0.00 C ATOM 288 CZ TYR A 18 0.471 -7.874 -0.629 1.00 0.00 C ATOM 289 OH TYR A 18 0.378 -8.976 -1.450 1.00 0.00 O ATOM 0 H TYR A 18 2.813 -2.728 3.733 1.00 0.00 H new ATOM 0 HA TYR A 18 2.171 -5.397 3.253 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.068 -4.411 2.602 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.746 -3.534 1.322 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.093 -7.061 2.571 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.220 -4.520 -0.737 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.923 -9.026 1.109 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.038 -6.488 -2.197 1.00 0.00 H new ATOM 0 HH TYR A 18 0.162 -8.688 -2.361 1.00 0.00 H new ATOM 299 N CYS A 19 3.563 -2.941 1.565 1.00 0.00 N ATOM 300 CA CYS A 19 4.675 -2.564 0.699 1.00 0.00 C ATOM 301 C CYS A 19 6.006 -3.077 1.225 1.00 0.00 C ATOM 302 O CYS A 19 6.135 -3.405 2.407 1.00 0.00 O ATOM 303 CB CYS A 19 4.741 -1.057 0.603 1.00 0.00 C ATOM 304 SG CYS A 19 3.317 -0.303 -0.241 1.00 0.00 S ATOM 0 H CYS A 19 3.039 -2.149 1.937 1.00 0.00 H new ATOM 0 HA CYS A 19 4.500 -3.012 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.815 -0.643 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.653 -0.777 0.075 1.00 0.00 H new ATOM 309 N CYS A 20 6.995 -3.139 0.337 1.00 0.00 N ATOM 310 CA CYS A 20 8.321 -3.603 0.705 1.00 0.00 C ATOM 311 C CYS A 20 8.898 -2.656 1.742 1.00 0.00 C ATOM 312 O CYS A 20 8.525 -1.480 1.768 1.00 0.00 O ATOM 313 CB CYS A 20 9.240 -3.640 -0.517 1.00 0.00 C ATOM 314 SG CYS A 20 8.459 -4.275 -2.045 1.00 0.00 S ATOM 0 H CYS A 20 6.898 -2.872 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 20 8.247 -4.612 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.610 -2.632 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.106 -4.259 -0.284 1.00 0.00 H new ATOM 319 N PRO A 21 9.797 -3.132 2.616 1.00 0.00 N ATOM 320 CA PRO A 21 10.389 -2.287 3.645 1.00 0.00 C ATOM 321 C PRO A 21 10.948 -1.002 3.067 1.00 0.00 C ATOM 322 O PRO A 21 11.877 -1.006 2.260 1.00 0.00 O ATOM 323 CB PRO A 21 11.496 -3.145 4.232 1.00 0.00 C ATOM 324 CG PRO A 21 11.053 -4.547 3.983 1.00 0.00 C ATOM 325 CD PRO A 21 10.301 -4.515 2.678 1.00 0.00 C ATOM 0 HA PRO A 21 9.656 -1.972 4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.453 -2.940 3.753 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.625 -2.953 5.297 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.907 -5.222 3.926 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.417 -4.905 4.792 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.950 -4.746 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.488 -5.241 2.663 1.00 0.00 H new ATOM 333 N GLY A 22 10.340 0.086 3.477 1.00 0.00 N ATOM 334 CA GLY A 22 10.730 1.393 3.001 1.00 0.00 C ATOM 335 C GLY A 22 9.570 2.133 2.363 1.00 0.00 C ATOM 336 O GLY A 22 9.464 3.350 2.488 1.00 0.00 O ATOM 0 H GLY A 22 9.568 0.092 4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.122 1.980 3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.537 1.289 2.276 1.00 0.00 H new ATOM 340 N LEU A 23 8.698 1.394 1.683 1.00 0.00 N ATOM 341 CA LEU A 23 7.543 1.980 1.024 1.00 0.00 C ATOM 342 C LEU A 23 6.306 1.806 1.896 1.00 0.00 C ATOM 343 O LEU A 23 6.188 0.814 2.623 1.00 0.00 O ATOM 344 CB LEU A 23 7.314 1.326 -0.346 1.00 0.00 C ATOM 345 CG LEU A 23 8.443 1.494 -1.375 1.00 0.00 C ATOM 346 CD1 LEU A 23 9.614 0.572 -1.068 1.00 0.00 C ATOM 347 CD2 LEU A 23 7.919 1.227 -2.775 1.00 0.00 C ATOM 0 H LEU A 23 8.773 0.382 1.576 1.00 0.00 H new ATOM 0 HA LEU A 23 7.730 3.043 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.146 0.260 -0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.398 1.735 -0.772 1.00 0.00 H new ATOM 0 HG LEU A 23 8.801 2.522 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.395 0.715 -1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.010 0.803 -0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.277 -0.464 -1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.728 1.349 -3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.533 0.209 -2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.119 1.931 -3.005 1.00 0.00 H new ATOM 359 N ILE A 24 5.385 2.755 1.832 1.00 0.00 N ATOM 360 CA ILE A 24 4.167 2.676 2.630 1.00 0.00 C ATOM 361 C ILE A 24 2.923 2.970 1.795 1.00 0.00 C ATOM 362 O ILE A 24 2.876 3.943 1.048 1.00 0.00 O ATOM 363 CB ILE A 24 4.204 3.640 3.838 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.600 5.054 3.392 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.157 3.121 4.906 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.564 6.079 4.507 1.00 0.00 C ATOM 0 H ILE A 24 5.454 3.584 1.241 1.00 0.00 H new ATOM 0 HA ILE A 24 4.115 1.651 2.998 1.00 0.00 H new ATOM 0 HB ILE A 24 3.204 3.690 4.269 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.605 5.024 2.971 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.930 5.375 2.595 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.170 3.812 5.749 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.823 2.141 5.246 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.161 3.038 4.489 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.856 7.053 4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.554 6.139 4.914 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.256 5.783 5.296 1.00 0.00 H new ATOM 378 N CYS A 25 1.916 2.115 1.932 1.00 0.00 N ATOM 379 CA CYS A 25 0.663 2.285 1.200 1.00 0.00 C ATOM 380 C CYS A 25 -0.092 3.511 1.717 1.00 0.00 C ATOM 381 O CYS A 25 -0.058 3.809 2.912 1.00 0.00 O ATOM 382 CB CYS A 25 -0.207 1.033 1.334 1.00 0.00 C ATOM 383 SG CYS A 25 -1.792 1.128 0.437 1.00 0.00 S ATOM 0 H CYS A 25 1.941 1.298 2.542 1.00 0.00 H new ATOM 0 HA CYS A 25 0.896 2.436 0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.354 0.173 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.410 0.856 2.390 1.00 0.00 H new ATOM 388 N GLY A 26 -0.759 4.222 0.816 1.00 0.00 N ATOM 389 CA GLY A 26 -1.497 5.408 1.200 1.00 0.00 C ATOM 390 C GLY A 26 -2.779 5.592 0.403 1.00 0.00 C ATOM 391 O GLY A 26 -3.740 4.847 0.595 1.00 0.00 O ATOM 0 H GLY A 26 -0.801 3.996 -0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.740 5.351 2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.863 6.284 1.065 1.00 0.00 H new ATOM 395 N PRO A 27 -2.828 6.597 -0.492 1.00 0.00 N ATOM 396 CA PRO A 27 -4.013 6.903 -1.316 1.00 0.00 C ATOM 397 C PRO A 27 -4.290 5.859 -2.398 1.00 0.00 C ATOM 398 O PRO A 27 -4.254 6.161 -3.590 1.00 0.00 O ATOM 399 CB PRO A 27 -3.676 8.259 -1.958 1.00 0.00 C ATOM 400 CG PRO A 27 -2.464 8.756 -1.241 1.00 0.00 C ATOM 401 CD PRO A 27 -1.734 7.536 -0.764 1.00 0.00 C ATOM 0 HA PRO A 27 -4.917 6.912 -0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.482 8.150 -3.025 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.506 8.958 -1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.836 9.352 -1.904 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.742 9.396 -0.404 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.048 7.152 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.143 7.740 0.129 1.00 0.00 H new ATOM 409 N PHE A 28 -4.552 4.634 -1.956 1.00 0.00 N ATOM 410 CA PHE A 28 -4.832 3.497 -2.840 1.00 0.00 C ATOM 411 C PHE A 28 -3.598 3.144 -3.667 1.00 0.00 C ATOM 412 O PHE A 28 -3.677 2.368 -4.617 1.00 0.00 O ATOM 413 CB PHE A 28 -6.058 3.754 -3.756 1.00 0.00 C ATOM 414 CG PHE A 28 -7.377 3.793 -3.029 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.581 4.650 -1.959 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.421 2.974 -3.432 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.797 4.688 -1.304 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.640 3.009 -2.782 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.827 3.866 -1.716 1.00 0.00 C ATOM 0 H PHE A 28 -4.577 4.395 -0.965 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.082 2.647 -2.206 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.915 4.701 -4.277 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.098 2.974 -4.517 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.779 5.296 -1.633 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.280 2.300 -4.264 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.942 5.360 -0.471 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.445 2.367 -3.107 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.778 3.893 -1.205 1.00 0.00 H new ATOM 429 N VAL A 29 -2.450 3.689 -3.266 1.00 0.00 N ATOM 430 CA VAL A 29 -1.180 3.433 -3.927 1.00 0.00 C ATOM 431 C VAL A 29 -0.082 3.548 -2.890 1.00 0.00 C ATOM 432 O VAL A 29 -0.289 4.144 -1.834 1.00 0.00 O ATOM 433 CB VAL A 29 -0.874 4.422 -5.087 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.833 4.227 -6.252 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.917 5.863 -4.596 1.00 0.00 C ATOM 0 H VAL A 29 -2.379 4.323 -2.470 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.234 2.438 -4.368 1.00 0.00 H new ATOM 0 HB VAL A 29 0.133 4.208 -5.444 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.591 4.934 -7.045 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.741 3.210 -6.633 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.855 4.397 -5.914 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.700 6.537 -5.425 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.908 6.083 -4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.174 6.002 -3.811 1.00 0.00 H new ATOM 445 N CYS A 30 1.069 2.991 -3.180 1.00 0.00 N ATOM 446 CA CYS A 30 2.185 3.049 -2.259 1.00 0.00 C ATOM 447 C CYS A 30 3.014 4.301 -2.525 1.00 0.00 C ATOM 448 O CYS A 30 2.999 4.843 -3.632 1.00 0.00 O ATOM 449 CB CYS A 30 3.050 1.798 -2.412 1.00 0.00 C ATOM 450 SG CYS A 30 4.074 1.433 -0.958 1.00 0.00 S ATOM 0 H CYS A 30 1.260 2.491 -4.048 1.00 0.00 H new ATOM 0 HA CYS A 30 1.805 3.091 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.404 0.943 -2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.698 1.920 -3.280 1.00 0.00 H new ATOM 455 N VAL A 31 3.736 4.764 -1.524 1.00 0.00 N ATOM 456 CA VAL A 31 4.569 5.942 -1.676 1.00 0.00 C ATOM 457 C VAL A 31 5.898 5.730 -0.969 1.00 0.00 C ATOM 458 O VAL A 31 5.977 4.811 -0.129 1.00 0.00 O ATOM 459 CB VAL A 31 3.893 7.224 -1.125 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.687 7.612 -1.967 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.490 7.044 0.332 1.00 0.00 C ATOM 462 OXT VAL A 31 6.855 6.474 -1.282 1.00 0.00 O ATOM 0 H VAL A 31 3.763 4.343 -0.596 1.00 0.00 H new ATOM 0 HA VAL A 31 4.726 6.086 -2.745 1.00 0.00 H new ATOM 0 HB VAL A 31 4.622 8.033 -1.181 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.233 8.514 -1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.004 7.799 -2.993 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.959 6.801 -1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.018 7.957 0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.787 6.215 0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.376 6.831 0.931 1.00 0.00 H new TER 472 VAL A 31