USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 212 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 3 GLN : amide:sc= -0.188 K(o=-0.19,f=-2.3!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 164:sc= -0.105 (180deg=-0.569) USER MOD Single : A 8 THR OG1 : rot 82:sc= 2.26 USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.111) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 5.954 8.069 0.855 1.00 0.00 N ATOM 25 CA CYS A 2 4.584 7.641 0.553 1.00 0.00 C ATOM 26 C CYS A 2 4.356 7.561 -0.949 1.00 0.00 C ATOM 27 O CYS A 2 3.948 8.533 -1.586 1.00 0.00 O ATOM 28 CB CYS A 2 3.541 8.566 1.187 1.00 0.00 C ATOM 29 SG CYS A 2 3.704 8.752 2.993 1.00 0.00 S ATOM 0 HA CYS A 2 4.463 6.648 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.615 9.550 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.546 8.182 0.961 1.00 0.00 H new ATOM 34 N GLN A 3 4.615 6.385 -1.501 1.00 0.00 N ATOM 35 CA GLN A 3 4.437 6.141 -2.925 1.00 0.00 C ATOM 36 C GLN A 3 2.993 5.758 -3.220 1.00 0.00 C ATOM 37 O GLN A 3 2.317 5.164 -2.380 1.00 0.00 O ATOM 38 CB GLN A 3 5.377 5.026 -3.395 1.00 0.00 C ATOM 39 CG GLN A 3 6.693 5.537 -3.958 1.00 0.00 C ATOM 40 CD GLN A 3 6.729 5.507 -5.473 1.00 0.00 C ATOM 41 OE1 GLN A 3 5.725 5.219 -6.125 1.00 0.00 O ATOM 42 NE2 GLN A 3 7.892 5.803 -6.043 1.00 0.00 N ATOM 0 H GLN A 3 4.953 5.577 -0.978 1.00 0.00 H new ATOM 0 HA GLN A 3 4.677 7.057 -3.464 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.584 4.360 -2.558 1.00 0.00 H new ATOM 0 HB3 GLN A 3 4.871 4.433 -4.157 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.859 6.558 -3.614 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.511 4.932 -3.567 1.00 0.00 H new ATOM 0 HE21 GLN A 3 8.699 6.036 -5.464 1.00 0.00 H new ATOM 0 HE22 GLN A 3 7.978 5.797 -7.059 1.00 0.00 H new ATOM 51 N LYS A 4 2.522 6.095 -4.417 1.00 0.00 N ATOM 52 CA LYS A 4 1.155 5.774 -4.812 1.00 0.00 C ATOM 53 C LYS A 4 0.855 4.300 -4.559 1.00 0.00 C ATOM 54 O LYS A 4 1.606 3.424 -4.988 1.00 0.00 O ATOM 55 CB LYS A 4 0.937 6.105 -6.290 1.00 0.00 C ATOM 56 CG LYS A 4 1.036 7.590 -6.601 1.00 0.00 C ATOM 57 CD LYS A 4 0.005 8.392 -5.824 1.00 0.00 C ATOM 58 CE LYS A 4 0.556 8.861 -4.488 1.00 0.00 C ATOM 59 NZ LYS A 4 1.104 10.243 -4.568 1.00 0.00 N ATOM 0 H LYS A 4 3.064 6.588 -5.127 1.00 0.00 H new ATOM 0 HA LYS A 4 0.475 6.377 -4.210 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.674 5.567 -6.887 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.045 5.743 -6.594 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.036 7.948 -6.357 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.892 7.749 -7.670 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.306 9.254 -6.413 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.883 7.782 -5.659 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.234 8.826 -3.737 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.339 8.178 -4.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.470 10.526 -3.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.875 10.271 -5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.351 10.899 -4.858 1.00 0.00 H new ATOM 73 N TRP A 5 -0.241 4.032 -3.851 1.00 0.00 N ATOM 74 CA TRP A 5 -0.634 2.661 -3.534 1.00 0.00 C ATOM 75 C TRP A 5 -0.534 1.761 -4.766 1.00 0.00 C ATOM 76 O TRP A 5 -0.362 2.243 -5.885 1.00 0.00 O ATOM 77 CB TRP A 5 -2.055 2.636 -2.953 1.00 0.00 C ATOM 78 CG TRP A 5 -3.138 2.456 -3.976 1.00 0.00 C ATOM 79 CD1 TRP A 5 -4.055 1.446 -4.025 1.00 0.00 C ATOM 80 CD2 TRP A 5 -3.418 3.306 -5.094 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.888 1.615 -5.104 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.516 2.751 -5.777 1.00 0.00 C ATOM 83 CE3 TRP A 5 -2.847 4.485 -5.586 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -5.054 3.332 -6.923 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -3.381 5.061 -6.723 1.00 0.00 C ATOM 86 CH2 TRP A 5 -4.476 4.484 -7.380 1.00 0.00 C ATOM 0 H TRP A 5 -0.872 4.746 -3.486 1.00 0.00 H new ATOM 0 HA TRP A 5 0.054 2.273 -2.784 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.122 1.829 -2.224 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.231 3.567 -2.415 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -4.117 0.632 -3.318 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.657 0.997 -5.363 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.003 4.937 -5.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.897 2.889 -7.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.947 5.971 -7.112 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -4.872 4.959 -8.266 1.00 0.00 H new ATOM 97 N MET A 6 -0.632 0.453 -4.541 1.00 0.00 N ATOM 98 CA MET A 6 -0.542 -0.541 -5.610 1.00 0.00 C ATOM 99 C MET A 6 0.910 -0.941 -5.843 1.00 0.00 C ATOM 100 O MET A 6 1.230 -2.126 -5.919 1.00 0.00 O ATOM 101 CB MET A 6 -1.162 -0.022 -6.913 1.00 0.00 C ATOM 102 CG MET A 6 -1.880 -1.096 -7.714 1.00 0.00 C ATOM 103 SD MET A 6 -2.911 -0.410 -9.025 1.00 0.00 S ATOM 104 CE MET A 6 -1.770 0.741 -9.788 1.00 0.00 C ATOM 0 H MET A 6 -0.776 0.052 -3.614 1.00 0.00 H new ATOM 0 HA MET A 6 -1.107 -1.418 -5.295 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.866 0.776 -6.678 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.377 0.416 -7.530 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.144 -1.771 -8.151 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.500 -1.691 -7.043 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.147 1.031 -10.769 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.673 1.627 -9.160 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.795 0.267 -9.900 1.00 0.00 H new ATOM 114 N TRP A 7 1.787 0.054 -5.960 1.00 0.00 N ATOM 115 CA TRP A 7 3.199 -0.192 -6.183 1.00 0.00 C ATOM 116 C TRP A 7 3.742 -1.321 -5.304 1.00 0.00 C ATOM 117 O TRP A 7 3.104 -1.742 -4.339 1.00 0.00 O ATOM 118 CB TRP A 7 3.996 1.084 -5.937 1.00 0.00 C ATOM 119 CG TRP A 7 5.257 1.090 -6.713 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.405 1.465 -8.007 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.534 0.663 -6.257 1.00 0.00 C ATOM 122 NE1 TRP A 7 6.714 1.297 -8.396 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.429 0.801 -7.332 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.005 0.175 -5.038 1.00 0.00 C ATOM 125 CZ2 TRP A 7 8.774 0.461 -7.221 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.336 -0.163 -4.928 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.206 -0.021 -6.013 1.00 0.00 C ATOM 0 H TRP A 7 1.537 1.041 -5.903 1.00 0.00 H new ATOM 0 HA TRP A 7 3.311 -0.506 -7.221 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.394 1.950 -6.212 1.00 0.00 H new ATOM 0 HB3 TRP A 7 4.220 1.176 -4.874 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.613 1.840 -8.639 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.091 1.506 -9.320 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.338 0.064 -4.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.451 0.573 -8.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.713 -0.543 -3.990 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.243 -0.298 -5.896 1.00 0.00 H new ATOM 138 N THR A 8 4.929 -1.806 -5.665 1.00 0.00 N ATOM 139 CA THR A 8 5.594 -2.893 -4.947 1.00 0.00 C ATOM 140 C THR A 8 5.544 -2.713 -3.431 1.00 0.00 C ATOM 141 O THR A 8 5.658 -1.600 -2.919 1.00 0.00 O ATOM 142 CB THR A 8 7.050 -3.010 -5.405 1.00 0.00 C ATOM 143 OG1 THR A 8 7.298 -2.172 -6.520 1.00 0.00 O ATOM 144 CG2 THR A 8 7.442 -4.419 -5.796 1.00 0.00 C ATOM 0 H THR A 8 5.457 -1.456 -6.464 1.00 0.00 H new ATOM 0 HA THR A 8 5.053 -3.809 -5.183 1.00 0.00 H new ATOM 0 HB THR A 8 7.646 -2.707 -4.544 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.468 -1.258 -6.211 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.486 -4.432 -6.111 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.312 -5.083 -4.942 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.811 -4.757 -6.618 1.00 0.00 H new ATOM 152 N CYS A 9 5.391 -3.830 -2.721 1.00 0.00 N ATOM 153 CA CYS A 9 5.346 -3.821 -1.262 1.00 0.00 C ATOM 154 C CYS A 9 6.371 -4.801 -0.698 1.00 0.00 C ATOM 155 O CYS A 9 6.519 -5.915 -1.200 1.00 0.00 O ATOM 156 CB CYS A 9 3.937 -4.175 -0.767 1.00 0.00 C ATOM 157 SG CYS A 9 3.842 -4.649 0.994 1.00 0.00 S ATOM 0 H CYS A 9 5.296 -4.757 -3.137 1.00 0.00 H new ATOM 0 HA CYS A 9 5.592 -2.819 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.282 -3.320 -0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.550 -4.996 -1.371 1.00 0.00 H new ATOM 162 N ASP A 10 7.079 -4.381 0.346 1.00 0.00 N ATOM 163 CA ASP A 10 8.091 -5.226 0.970 1.00 0.00 C ATOM 164 C ASP A 10 8.127 -5.012 2.480 1.00 0.00 C ATOM 165 O ASP A 10 7.214 -4.419 3.054 1.00 0.00 O ATOM 166 CB ASP A 10 9.468 -4.937 0.366 1.00 0.00 C ATOM 167 CG ASP A 10 9.435 -4.877 -1.148 1.00 0.00 C ATOM 168 OD1 ASP A 10 9.200 -5.929 -1.780 1.00 0.00 O ATOM 169 OD2 ASP A 10 9.645 -3.778 -1.705 1.00 0.00 O ATOM 0 H ASP A 10 6.971 -3.463 0.777 1.00 0.00 H new ATOM 0 HA ASP A 10 7.829 -6.266 0.778 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.841 -3.990 0.756 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.169 -5.710 0.681 1.00 0.00 H new ATOM 174 N GLU A 11 9.189 -5.497 3.119 1.00 0.00 N ATOM 175 CA GLU A 11 9.346 -5.358 4.564 1.00 0.00 C ATOM 176 C GLU A 11 9.144 -3.910 4.999 1.00 0.00 C ATOM 177 O GLU A 11 8.678 -3.644 6.108 1.00 0.00 O ATOM 178 CB GLU A 11 10.731 -5.843 4.995 1.00 0.00 C ATOM 179 CG GLU A 11 11.860 -5.316 4.125 1.00 0.00 C ATOM 180 CD GLU A 11 13.086 -4.933 4.930 1.00 0.00 C ATOM 181 OE1 GLU A 11 12.924 -4.505 6.093 1.00 0.00 O ATOM 182 OE2 GLU A 11 14.209 -5.060 4.397 1.00 0.00 O ATOM 0 H GLU A 11 9.954 -5.990 2.658 1.00 0.00 H new ATOM 0 HA GLU A 11 8.585 -5.972 5.047 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.908 -5.540 6.027 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.747 -6.933 4.975 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.134 -6.075 3.392 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.509 -4.447 3.568 1.00 0.00 H new ATOM 189 N GLU A 12 9.493 -2.979 4.118 1.00 0.00 N ATOM 190 CA GLU A 12 9.344 -1.558 4.410 1.00 0.00 C ATOM 191 C GLU A 12 8.997 -0.776 3.148 1.00 0.00 C ATOM 192 O GLU A 12 9.870 -0.455 2.342 1.00 0.00 O ATOM 193 CB GLU A 12 10.626 -0.997 5.039 1.00 0.00 C ATOM 194 CG GLU A 12 11.897 -1.710 4.600 1.00 0.00 C ATOM 195 CD GLU A 12 12.293 -1.376 3.175 1.00 0.00 C ATOM 196 OE1 GLU A 12 12.712 -0.225 2.929 1.00 0.00 O ATOM 197 OE2 GLU A 12 12.185 -2.265 2.305 1.00 0.00 O ATOM 0 H GLU A 12 9.881 -3.182 3.197 1.00 0.00 H new ATOM 0 HA GLU A 12 8.526 -1.448 5.122 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.709 0.060 4.786 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.543 -1.060 6.124 1.00 0.00 H new ATOM 0 HG2 GLU A 12 12.711 -1.439 5.272 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.754 -2.787 4.690 1.00 0.00 H new ATOM 204 N ARG A 13 7.714 -0.471 2.986 1.00 0.00 N ATOM 205 CA ARG A 13 7.243 0.275 1.825 1.00 0.00 C ATOM 206 C ARG A 13 7.307 1.776 2.080 1.00 0.00 C ATOM 207 O ARG A 13 7.483 2.218 3.215 1.00 0.00 O ATOM 208 CB ARG A 13 5.807 -0.130 1.489 1.00 0.00 C ATOM 209 CG ARG A 13 5.636 -0.661 0.077 1.00 0.00 C ATOM 210 CD ARG A 13 5.433 0.463 -0.927 1.00 0.00 C ATOM 211 NE ARG A 13 4.268 0.240 -1.783 1.00 0.00 N ATOM 212 CZ ARG A 13 3.681 1.199 -2.498 1.00 0.00 C ATOM 213 NH1 ARG A 13 4.141 2.442 -2.452 1.00 0.00 N ATOM 214 NH2 ARG A 13 2.635 0.914 -3.262 1.00 0.00 N ATOM 0 H ARG A 13 6.980 -0.730 3.646 1.00 0.00 H new ATOM 0 HA ARG A 13 7.893 0.039 0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.479 -0.892 2.196 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.155 0.733 1.625 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.514 -1.243 -0.201 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.782 -1.337 0.044 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.314 1.406 -0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.324 0.558 -1.548 1.00 0.00 H new ATOM 0 HE ARG A 13 3.883 -0.703 -1.836 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.947 2.666 -1.868 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.689 3.174 -3.001 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.278 -0.041 -3.303 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.187 1.650 -3.809 1.00 0.00 H new ATOM 228 N LYS A 14 7.148 2.554 1.016 1.00 0.00 N ATOM 229 CA LYS A 14 7.174 4.005 1.120 1.00 0.00 C ATOM 230 C LYS A 14 5.769 4.552 1.316 1.00 0.00 C ATOM 231 O LYS A 14 5.561 5.480 2.094 1.00 0.00 O ATOM 232 CB LYS A 14 7.806 4.619 -0.130 1.00 0.00 C ATOM 233 CG LYS A 14 9.320 4.485 -0.174 1.00 0.00 C ATOM 234 CD LYS A 14 9.743 3.059 -0.490 1.00 0.00 C ATOM 235 CE LYS A 14 11.180 3.002 -0.985 1.00 0.00 C ATOM 236 NZ LYS A 14 12.116 3.692 -0.056 1.00 0.00 N ATOM 0 H LYS A 14 7.000 2.202 0.070 1.00 0.00 H new ATOM 0 HA LYS A 14 7.777 4.274 1.987 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.381 4.142 -1.013 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.541 5.675 -0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.725 5.161 -0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.741 4.787 0.785 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.639 2.441 0.402 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.079 2.640 -1.247 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.483 1.961 -1.099 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.243 3.462 -1.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.096 3.447 -0.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.986 4.721 -0.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.921 3.391 0.920 1.00 0.00 H new ATOM 250 N CYS A 15 4.811 3.963 0.603 1.00 0.00 N ATOM 251 CA CYS A 15 3.412 4.383 0.682 1.00 0.00 C ATOM 252 C CYS A 15 3.009 4.700 2.119 1.00 0.00 C ATOM 253 O CYS A 15 3.303 3.939 3.042 1.00 0.00 O ATOM 254 CB CYS A 15 2.485 3.309 0.101 1.00 0.00 C ATOM 255 SG CYS A 15 2.852 1.611 0.648 1.00 0.00 S ATOM 0 H CYS A 15 4.979 3.189 -0.040 1.00 0.00 H new ATOM 0 HA CYS A 15 3.310 5.292 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.457 3.550 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.544 3.347 -0.987 1.00 0.00 H new ATOM 260 N CYS A 16 2.343 5.835 2.300 1.00 0.00 N ATOM 261 CA CYS A 16 1.905 6.272 3.622 1.00 0.00 C ATOM 262 C CYS A 16 1.209 5.141 4.377 1.00 0.00 C ATOM 263 O CYS A 16 0.673 4.213 3.772 1.00 0.00 O ATOM 264 CB CYS A 16 0.971 7.476 3.493 1.00 0.00 C ATOM 265 SG CYS A 16 1.804 9.097 3.626 1.00 0.00 S ATOM 0 H CYS A 16 2.093 6.473 1.544 1.00 0.00 H new ATOM 0 HA CYS A 16 2.787 6.563 4.193 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.460 7.422 2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.205 7.410 4.266 1.00 0.00 H new ATOM 270 N GLU A 17 1.228 5.226 5.704 1.00 0.00 N ATOM 271 CA GLU A 17 0.606 4.210 6.549 1.00 0.00 C ATOM 272 C GLU A 17 -0.876 4.044 6.225 1.00 0.00 C ATOM 273 O GLU A 17 -1.477 3.016 6.540 1.00 0.00 O ATOM 274 CB GLU A 17 0.779 4.571 8.025 1.00 0.00 C ATOM 275 CG GLU A 17 0.477 6.028 8.333 1.00 0.00 C ATOM 276 CD GLU A 17 0.289 6.284 9.816 1.00 0.00 C ATOM 277 OE1 GLU A 17 -0.844 6.105 10.310 1.00 0.00 O ATOM 278 OE2 GLU A 17 1.275 6.663 10.483 1.00 0.00 O ATOM 0 H GLU A 17 1.668 5.989 6.219 1.00 0.00 H new ATOM 0 HA GLU A 17 1.104 3.261 6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.125 3.938 8.625 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.802 4.349 8.328 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.291 6.650 7.961 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.424 6.329 7.799 1.00 0.00 H new ATOM 285 N GLY A 18 -1.462 5.058 5.598 1.00 0.00 N ATOM 286 CA GLY A 18 -2.870 5.002 5.246 1.00 0.00 C ATOM 287 C GLY A 18 -3.231 3.755 4.458 1.00 0.00 C ATOM 288 O GLY A 18 -4.389 3.337 4.446 1.00 0.00 O ATOM 0 H GLY A 18 -0.987 5.919 5.327 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.469 5.037 6.156 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.129 5.884 4.660 1.00 0.00 H new ATOM 292 N LEU A 19 -2.241 3.163 3.796 1.00 0.00 N ATOM 293 CA LEU A 19 -2.466 1.961 3.001 1.00 0.00 C ATOM 294 C LEU A 19 -1.640 0.791 3.529 1.00 0.00 C ATOM 295 O LEU A 19 -0.427 0.905 3.709 1.00 0.00 O ATOM 296 CB LEU A 19 -2.114 2.225 1.535 1.00 0.00 C ATOM 297 CG LEU A 19 -2.565 3.587 0.995 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.364 4.417 0.565 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.532 3.408 -0.167 1.00 0.00 C ATOM 0 H LEU A 19 -1.277 3.496 3.795 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.521 1.699 3.077 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.034 2.144 1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.562 1.442 0.923 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.082 4.118 1.795 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.705 5.380 0.185 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.707 4.576 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.819 3.890 -0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.841 4.386 -0.537 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.040 2.856 -0.968 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.408 2.854 0.171 1.00 0.00 H new ATOM 311 N VAL A 20 -2.303 -0.339 3.771 1.00 0.00 N ATOM 312 CA VAL A 20 -1.627 -1.531 4.272 1.00 0.00 C ATOM 313 C VAL A 20 -0.525 -1.971 3.313 1.00 0.00 C ATOM 314 O VAL A 20 -0.275 -1.311 2.305 1.00 0.00 O ATOM 315 CB VAL A 20 -2.614 -2.695 4.474 1.00 0.00 C ATOM 316 CG1 VAL A 20 -3.616 -2.362 5.568 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.327 -3.023 3.171 1.00 0.00 C ATOM 0 H VAL A 20 -3.307 -0.452 3.628 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.189 -1.270 5.235 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.050 -3.575 4.785 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.305 -3.197 5.696 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.087 -2.181 6.504 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.175 -1.469 5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.020 -3.848 3.333 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.878 -2.148 2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.594 -3.309 2.417 1.00 0.00 H new ATOM 327 N CYS A 21 0.132 -3.085 3.624 1.00 0.00 N ATOM 328 CA CYS A 21 1.203 -3.587 2.773 1.00 0.00 C ATOM 329 C CYS A 21 1.177 -5.108 2.661 1.00 0.00 C ATOM 330 O CYS A 21 1.330 -5.822 3.651 1.00 0.00 O ATOM 331 CB CYS A 21 2.565 -3.130 3.294 1.00 0.00 C ATOM 332 SG CYS A 21 3.807 -2.878 1.985 1.00 0.00 S ATOM 0 H CYS A 21 -0.057 -3.652 4.451 1.00 0.00 H new ATOM 0 HA CYS A 21 1.040 -3.174 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.438 -2.199 3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.940 -3.870 4.000 1.00 0.00 H new ATOM 337 N ARG A 22 1.000 -5.583 1.434 1.00 0.00 N ATOM 338 CA ARG A 22 0.965 -7.007 1.133 1.00 0.00 C ATOM 339 C ARG A 22 1.026 -7.204 -0.375 1.00 0.00 C ATOM 340 O ARG A 22 0.020 -7.050 -1.067 1.00 0.00 O ATOM 341 CB ARG A 22 -0.306 -7.641 1.695 1.00 0.00 C ATOM 342 CG ARG A 22 -0.174 -8.064 3.146 1.00 0.00 C ATOM 343 CD ARG A 22 -1.084 -7.250 4.054 1.00 0.00 C ATOM 344 NE ARG A 22 -2.469 -7.713 3.998 1.00 0.00 N ATOM 345 CZ ARG A 22 -2.907 -8.814 4.603 1.00 0.00 C ATOM 346 NH1 ARG A 22 -2.075 -9.568 5.310 1.00 0.00 N ATOM 347 NH2 ARG A 22 -4.183 -9.163 4.501 1.00 0.00 N ATOM 0 H ARG A 22 0.876 -4.987 0.616 1.00 0.00 H new ATOM 0 HA ARG A 22 1.823 -7.492 1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.129 -6.932 1.604 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.567 -8.511 1.092 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.418 -9.122 3.240 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.861 -7.946 3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.722 -7.312 5.080 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.041 -6.200 3.764 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.139 -7.160 3.464 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.093 -9.305 5.392 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.417 -10.411 5.771 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.827 -8.587 3.959 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.520 -10.007 4.965 1.00 0.00 H new ATOM 361 N LEU A 23 2.215 -7.512 -0.888 1.00 0.00 N ATOM 362 CA LEU A 23 2.404 -7.690 -2.327 1.00 0.00 C ATOM 363 C LEU A 23 2.353 -6.331 -3.024 1.00 0.00 C ATOM 364 O LEU A 23 3.297 -5.931 -3.706 1.00 0.00 O ATOM 365 CB LEU A 23 1.340 -8.628 -2.908 1.00 0.00 C ATOM 366 CG LEU A 23 1.887 -9.848 -3.650 1.00 0.00 C ATOM 367 CD1 LEU A 23 2.803 -9.415 -4.785 1.00 0.00 C ATOM 368 CD2 LEU A 23 2.623 -10.769 -2.689 1.00 0.00 C ATOM 0 H LEU A 23 3.060 -7.643 -0.332 1.00 0.00 H new ATOM 0 HA LEU A 23 3.380 -8.145 -2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.699 -8.973 -2.096 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.710 -8.059 -3.591 1.00 0.00 H new ATOM 0 HG LEU A 23 1.048 -10.397 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.183 -10.296 -5.302 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.245 -8.795 -5.487 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.638 -8.843 -4.381 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.006 -11.632 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.453 -10.230 -2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.938 -11.106 -1.911 1.00 0.00 H new ATOM 380 N TRP A 24 1.246 -5.623 -2.825 1.00 0.00 N ATOM 381 CA TRP A 24 1.048 -4.298 -3.400 1.00 0.00 C ATOM 382 C TRP A 24 0.262 -3.428 -2.421 1.00 0.00 C ATOM 383 O TRP A 24 -0.859 -3.772 -2.045 1.00 0.00 O ATOM 384 CB TRP A 24 0.299 -4.396 -4.733 1.00 0.00 C ATOM 385 CG TRP A 24 -0.737 -5.480 -4.761 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.956 -5.464 -4.149 1.00 0.00 C ATOM 387 CD2 TRP A 24 -0.643 -6.740 -5.435 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.627 -6.636 -4.402 1.00 0.00 N ATOM 389 CE2 TRP A 24 -1.841 -7.436 -5.190 1.00 0.00 C ATOM 390 CE3 TRP A 24 0.339 -7.347 -6.224 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -2.084 -8.707 -5.704 1.00 0.00 C ATOM 392 CZ3 TRP A 24 0.096 -8.610 -6.735 1.00 0.00 C ATOM 393 CH2 TRP A 24 -1.106 -9.276 -6.473 1.00 0.00 C ATOM 0 H TRP A 24 0.462 -5.951 -2.261 1.00 0.00 H new ATOM 0 HA TRP A 24 2.022 -3.845 -3.586 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.182 -3.440 -4.941 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.019 -4.572 -5.533 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.338 -4.649 -3.552 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.558 -6.872 -4.059 1.00 0.00 H new ATOM 0 HE3 TRP A 24 1.270 -6.840 -6.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -3.010 -9.225 -5.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 0.847 -9.089 -7.346 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -1.265 -10.261 -6.887 1.00 0.00 H new ATOM 404 N CYS A 25 0.856 -2.313 -1.992 1.00 0.00 N ATOM 405 CA CYS A 25 0.206 -1.410 -1.036 1.00 0.00 C ATOM 406 C CYS A 25 -1.276 -1.216 -1.361 1.00 0.00 C ATOM 407 O CYS A 25 -1.634 -0.434 -2.239 1.00 0.00 O ATOM 408 CB CYS A 25 0.917 -0.052 -1.014 1.00 0.00 C ATOM 409 SG CYS A 25 1.037 0.697 0.644 1.00 0.00 S ATOM 0 H CYS A 25 1.784 -2.013 -2.290 1.00 0.00 H new ATOM 0 HA CYS A 25 0.278 -1.870 -0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.921 -0.173 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.387 0.635 -1.674 1.00 0.00 H new ATOM 414 N LYS A 26 -2.132 -1.935 -0.644 1.00 0.00 N ATOM 415 CA LYS A 26 -3.572 -1.844 -0.856 1.00 0.00 C ATOM 416 C LYS A 26 -4.182 -0.739 0.001 1.00 0.00 C ATOM 417 O LYS A 26 -3.834 -0.583 1.172 1.00 0.00 O ATOM 418 CB LYS A 26 -4.240 -3.182 -0.535 1.00 0.00 C ATOM 419 CG LYS A 26 -4.482 -4.049 -1.761 1.00 0.00 C ATOM 420 CD LYS A 26 -4.272 -5.523 -1.452 1.00 0.00 C ATOM 421 CE LYS A 26 -5.396 -6.077 -0.592 1.00 0.00 C ATOM 422 NZ LYS A 26 -5.746 -7.475 -0.970 1.00 0.00 N ATOM 0 H LYS A 26 -1.854 -2.587 0.089 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.744 -1.601 -1.904 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.616 -3.731 0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.192 -2.994 -0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.498 -3.893 -2.123 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.808 -3.745 -2.562 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.213 -6.086 -2.383 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.320 -5.656 -0.938 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.099 -6.048 0.456 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.277 -5.442 -0.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.516 -7.817 -0.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.053 -7.499 -1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.913 -8.086 -0.850 1.00 0.00 H new ATOM 436 N ARG A 27 -5.095 0.025 -0.590 1.00 0.00 N ATOM 437 CA ARG A 27 -5.755 1.115 0.119 1.00 0.00 C ATOM 438 C ARG A 27 -6.854 0.582 1.033 1.00 0.00 C ATOM 439 O ARG A 27 -7.471 -0.445 0.746 1.00 0.00 O ATOM 440 CB ARG A 27 -6.344 2.117 -0.875 1.00 0.00 C ATOM 441 CG ARG A 27 -7.447 1.535 -1.745 1.00 0.00 C ATOM 442 CD ARG A 27 -6.974 1.311 -3.172 1.00 0.00 C ATOM 443 NE ARG A 27 -8.072 0.935 -4.060 1.00 0.00 N ATOM 444 CZ ARG A 27 -8.943 1.803 -4.571 1.00 0.00 C ATOM 445 NH1 ARG A 27 -8.847 3.096 -4.286 1.00 0.00 N ATOM 446 NH2 ARG A 27 -9.912 1.377 -5.369 1.00 0.00 N ATOM 0 H ARG A 27 -5.395 -0.091 -1.558 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.009 1.620 0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.739 2.972 -0.326 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.546 2.491 -1.516 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.785 0.590 -1.321 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.304 2.209 -1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.502 2.220 -3.544 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.214 0.529 -3.184 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.177 -0.050 -4.303 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.103 3.429 -3.673 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.517 3.756 -4.680 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.990 0.385 -5.591 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.579 2.042 -5.761 1.00 0.00 H new