USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 SER N :NH3+ -166:sc= 1.13 (180deg=0.83) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 180:sc= 0.0703 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0.0188 (180deg=0.0135) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.36! K(o=-2.4!,f=-0.38) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00283 USER MOD Single : A 20 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.37) USER MOD Single : A 22 HIS : no HD1:sc= -0.401 X(o=-0.4,f=-0.71) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.957 -1.440 6.800 1.00 3.20 N ATOM 2 CA SER A 1 9.009 -0.683 7.648 1.00 2.99 C ATOM 3 C SER A 1 8.780 0.720 7.085 1.00 2.52 C ATOM 4 O SER A 1 7.712 1.304 7.257 1.00 3.05 O ATOM 5 CB SER A 1 9.551 -0.595 9.070 1.00 3.55 C ATOM 6 OG SER A 1 9.967 -1.869 9.534 1.00 4.03 O ATOM 0 H1 SER A 1 9.920 -2.448 7.052 1.00 3.20 H new ATOM 0 H2 SER A 1 9.697 -1.324 5.800 1.00 3.20 H new ATOM 0 H3 SER A 1 10.921 -1.081 6.951 1.00 3.20 H new ATOM 0 HA SER A 1 8.053 -1.207 7.657 1.00 2.99 H new ATOM 0 HB2 SER A 1 10.391 0.099 9.101 1.00 3.55 H new ATOM 0 HB3 SER A 1 8.783 -0.196 9.732 1.00 3.55 H new ATOM 0 HG SER A 1 10.313 -1.788 10.447 1.00 4.03 H new ATOM 14 N SER A 2 9.790 1.266 6.417 1.00 2.12 N ATOM 15 CA SER A 2 9.640 2.529 5.712 1.00 2.22 C ATOM 16 C SER A 2 8.927 2.270 4.393 1.00 1.61 C ATOM 17 O SER A 2 8.377 3.175 3.764 1.00 1.98 O ATOM 18 CB SER A 2 11.007 3.164 5.469 1.00 3.08 C ATOM 19 OG SER A 2 11.709 3.341 6.689 1.00 3.68 O ATOM 0 H SER A 2 10.720 0.852 6.350 1.00 2.12 H new ATOM 0 HA SER A 2 9.051 3.221 6.314 1.00 2.22 H new ATOM 0 HB2 SER A 2 11.590 2.534 4.798 1.00 3.08 H new ATOM 0 HB3 SER A 2 10.882 4.127 4.974 1.00 3.08 H new ATOM 0 HG SER A 2 12.582 3.748 6.508 1.00 3.68 H new ATOM 25 N ASP A 3 8.966 1.016 3.986 1.00 1.03 N ATOM 26 CA ASP A 3 8.174 0.532 2.877 1.00 0.69 C ATOM 27 C ASP A 3 6.819 0.072 3.398 1.00 0.55 C ATOM 28 O ASP A 3 6.729 -0.505 4.484 1.00 0.78 O ATOM 29 CB ASP A 3 8.892 -0.623 2.177 1.00 1.09 C ATOM 30 CG ASP A 3 9.141 -1.797 3.105 1.00 1.57 C ATOM 31 OD1 ASP A 3 9.964 -1.660 4.043 1.00 2.06 O ATOM 32 OD2 ASP A 3 8.527 -2.861 2.903 1.00 2.14 O ATOM 0 H ASP A 3 9.552 0.302 4.419 1.00 1.03 H new ATOM 0 HA ASP A 3 8.033 1.335 2.153 1.00 0.69 H new ATOM 0 HB2 ASP A 3 8.296 -0.955 1.327 1.00 1.09 H new ATOM 0 HB3 ASP A 3 9.844 -0.269 1.781 1.00 1.09 H new ATOM 37 N PHE A 4 5.775 0.344 2.640 1.00 0.35 N ATOM 38 CA PHE A 4 4.423 0.013 3.059 1.00 0.29 C ATOM 39 C PHE A 4 3.815 -1.010 2.113 1.00 0.35 C ATOM 40 O PHE A 4 3.627 -0.739 0.928 1.00 0.74 O ATOM 41 CB PHE A 4 3.559 1.275 3.101 1.00 0.38 C ATOM 42 CG PHE A 4 4.030 2.305 4.088 1.00 0.39 C ATOM 43 CD1 PHE A 4 4.985 3.243 3.729 1.00 0.44 C ATOM 44 CD2 PHE A 4 3.510 2.339 5.371 1.00 0.56 C ATOM 45 CE1 PHE A 4 5.410 4.198 4.634 1.00 0.49 C ATOM 46 CE2 PHE A 4 3.933 3.291 6.278 1.00 0.63 C ATOM 47 CZ PHE A 4 4.884 4.222 5.909 1.00 0.54 C ATOM 0 H PHE A 4 5.835 0.795 1.727 1.00 0.35 H new ATOM 0 HA PHE A 4 4.462 -0.417 4.060 1.00 0.29 H new ATOM 0 HB2 PHE A 4 3.538 1.722 2.107 1.00 0.38 H new ATOM 0 HB3 PHE A 4 2.535 0.994 3.346 1.00 0.38 H new ATOM 0 HD1 PHE A 4 5.401 3.228 2.733 1.00 0.44 H new ATOM 0 HD2 PHE A 4 2.766 1.614 5.665 1.00 0.56 H new ATOM 0 HE1 PHE A 4 6.154 4.925 4.343 1.00 0.49 H new ATOM 0 HE2 PHE A 4 3.520 3.307 7.276 1.00 0.63 H new ATOM 0 HZ PHE A 4 5.215 4.967 6.617 1.00 0.54 H new ATOM 57 N CYS A 5 3.517 -2.189 2.630 1.00 0.27 N ATOM 58 CA CYS A 5 2.962 -3.251 1.810 1.00 0.27 C ATOM 59 C CYS A 5 1.441 -3.268 1.893 1.00 0.23 C ATOM 60 O CYS A 5 0.863 -2.925 2.924 1.00 0.29 O ATOM 61 CB CYS A 5 3.532 -4.604 2.241 1.00 0.35 C ATOM 62 SG CYS A 5 3.274 -5.001 3.987 1.00 1.48 S ATOM 0 H CYS A 5 3.650 -2.435 3.611 1.00 0.27 H new ATOM 0 HA CYS A 5 3.242 -3.062 0.774 1.00 0.27 H new ATOM 0 HB2 CYS A 5 3.079 -5.386 1.632 1.00 0.35 H new ATOM 0 HB3 CYS A 5 4.602 -4.617 2.032 1.00 0.35 H new ATOM 0 HG CYS A 5 3.790 -6.165 4.248 1.00 1.48 H new ATOM 68 N CYS A 6 0.796 -3.651 0.799 1.00 0.22 N ATOM 69 CA CYS A 6 -0.651 -3.783 0.781 1.00 0.22 C ATOM 70 C CYS A 6 -1.036 -5.096 1.447 1.00 0.21 C ATOM 71 O CYS A 6 -0.718 -6.164 0.936 1.00 0.22 O ATOM 72 CB CYS A 6 -1.185 -3.743 -0.656 1.00 0.23 C ATOM 73 SG CYS A 6 -2.993 -3.798 -0.773 1.00 0.26 S ATOM 0 H CYS A 6 1.253 -3.875 -0.085 1.00 0.22 H new ATOM 0 HA CYS A 6 -1.092 -2.949 1.326 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -0.827 -2.834 -1.140 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -0.770 -4.584 -1.211 1.00 0.23 H new ATOM 78 N PRO A 7 -1.721 -5.029 2.600 1.00 0.28 N ATOM 79 CA PRO A 7 -2.069 -6.218 3.397 1.00 0.33 C ATOM 80 C PRO A 7 -2.926 -7.218 2.624 1.00 0.33 C ATOM 81 O PRO A 7 -2.925 -8.413 2.916 1.00 0.56 O ATOM 82 CB PRO A 7 -2.863 -5.640 4.574 1.00 0.46 C ATOM 83 CG PRO A 7 -2.458 -4.208 4.646 1.00 0.54 C ATOM 84 CD PRO A 7 -2.214 -3.788 3.228 1.00 0.39 C ATOM 0 HA PRO A 7 -1.180 -6.776 3.692 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -3.936 -5.739 4.413 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -2.631 -6.163 5.502 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -3.239 -3.602 5.106 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -1.560 -4.084 5.252 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -3.125 -3.427 2.750 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -1.481 -2.984 3.165 1.00 0.39 H new ATOM 92 N LYS A 8 -3.644 -6.719 1.629 1.00 0.34 N ATOM 93 CA LYS A 8 -4.541 -7.546 0.835 1.00 0.39 C ATOM 94 C LYS A 8 -3.854 -7.984 -0.458 1.00 0.34 C ATOM 95 O LYS A 8 -4.483 -8.534 -1.363 1.00 0.49 O ATOM 96 CB LYS A 8 -5.820 -6.765 0.532 1.00 0.58 C ATOM 97 CG LYS A 8 -6.372 -6.051 1.758 1.00 0.77 C ATOM 98 CD LYS A 8 -7.683 -5.335 1.481 1.00 1.12 C ATOM 99 CE LYS A 8 -8.828 -6.315 1.312 1.00 1.47 C ATOM 100 NZ LYS A 8 -10.143 -5.629 1.320 1.00 1.51 N ATOM 0 H LYS A 8 -3.622 -5.738 1.351 1.00 0.34 H new ATOM 0 HA LYS A 8 -4.800 -8.442 1.399 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -5.618 -6.033 -0.250 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.575 -7.448 0.143 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -6.521 -6.776 2.559 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -5.637 -5.329 2.114 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -7.906 -4.652 2.301 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -7.585 -4.730 0.580 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -8.707 -6.858 0.375 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -8.797 -7.052 2.114 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -10.890 -6.307 1.068 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -10.329 -5.246 2.269 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -10.133 -4.852 0.629 1.00 1.51 H new ATOM 114 N CYS A 9 -2.556 -7.732 -0.528 1.00 0.26 N ATOM 115 CA CYS A 9 -1.737 -8.119 -1.671 1.00 0.33 C ATOM 116 C CYS A 9 -0.365 -8.575 -1.182 1.00 0.38 C ATOM 117 O CYS A 9 -0.144 -8.726 0.018 1.00 0.41 O ATOM 118 CB CYS A 9 -1.551 -6.939 -2.633 1.00 0.38 C ATOM 119 SG CYS A 9 -3.086 -6.284 -3.363 1.00 0.40 S ATOM 0 H CYS A 9 -2.037 -7.252 0.208 1.00 0.26 H new ATOM 0 HA CYS A 9 -2.242 -8.930 -2.196 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -1.048 -6.132 -2.100 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -0.888 -7.250 -3.440 1.00 0.38 H new ATOM 124 N GLN A 10 0.553 -8.785 -2.113 1.00 0.49 N ATOM 125 CA GLN A 10 1.945 -9.048 -1.769 1.00 0.57 C ATOM 126 C GLN A 10 2.791 -7.845 -2.169 1.00 0.59 C ATOM 127 O GLN A 10 4.009 -7.833 -2.007 1.00 1.12 O ATOM 128 CB GLN A 10 2.450 -10.304 -2.479 1.00 0.69 C ATOM 129 CG GLN A 10 1.609 -11.542 -2.209 1.00 1.25 C ATOM 130 CD GLN A 10 2.184 -12.787 -2.859 1.00 2.06 C ATOM 131 OE1 GLN A 10 2.853 -12.715 -3.890 1.00 2.89 O ATOM 132 NE2 GLN A 10 1.914 -13.941 -2.272 1.00 2.55 N ATOM 0 H GLN A 10 0.360 -8.779 -3.115 1.00 0.49 H new ATOM 0 HA GLN A 10 2.022 -9.213 -0.694 1.00 0.57 H new ATOM 0 HB2 GLN A 10 2.473 -10.119 -3.553 1.00 0.69 H new ATOM 0 HB3 GLN A 10 3.476 -10.498 -2.167 1.00 0.69 H new ATOM 0 HG2 GLN A 10 1.534 -11.699 -1.133 1.00 1.25 H new ATOM 0 HG3 GLN A 10 0.597 -11.378 -2.578 1.00 1.25 H new ATOM 0 HE21 GLN A 10 1.356 -13.961 -1.418 1.00 2.55 H new ATOM 0 HE22 GLN A 10 2.264 -14.811 -2.673 1.00 2.55 H new ATOM 141 N TYR A 11 2.104 -6.835 -2.683 1.00 0.33 N ATOM 142 CA TYR A 11 2.734 -5.640 -3.223 1.00 0.30 C ATOM 143 C TYR A 11 3.199 -4.704 -2.118 1.00 0.26 C ATOM 144 O TYR A 11 2.444 -4.396 -1.196 1.00 0.28 O ATOM 145 CB TYR A 11 1.733 -4.911 -4.120 1.00 0.33 C ATOM 146 CG TYR A 11 2.288 -3.686 -4.805 1.00 0.36 C ATOM 147 CD1 TYR A 11 3.030 -3.799 -5.972 1.00 0.45 C ATOM 148 CD2 TYR A 11 2.054 -2.415 -4.295 1.00 0.34 C ATOM 149 CE1 TYR A 11 3.520 -2.682 -6.614 1.00 0.51 C ATOM 150 CE2 TYR A 11 2.546 -1.293 -4.929 1.00 0.40 C ATOM 151 CZ TYR A 11 3.279 -1.433 -6.089 1.00 0.48 C ATOM 152 OH TYR A 11 3.761 -0.319 -6.743 1.00 0.56 O ATOM 0 H TYR A 11 1.086 -6.822 -2.737 1.00 0.33 H new ATOM 0 HA TYR A 11 3.610 -5.943 -3.796 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.371 -5.605 -4.879 1.00 0.33 H new ATOM 0 HB3 TYR A 11 0.872 -4.618 -3.520 1.00 0.33 H new ATOM 0 HD1 TYR A 11 3.227 -4.778 -6.384 1.00 0.45 H new ATOM 0 HD2 TYR A 11 1.478 -2.304 -3.388 1.00 0.34 H new ATOM 0 HE1 TYR A 11 4.091 -2.787 -7.525 1.00 0.51 H new ATOM 0 HE2 TYR A 11 2.358 -0.311 -4.520 1.00 0.40 H new ATOM 0 HH TYR A 11 3.507 0.487 -6.247 1.00 0.56 H new ATOM 162 N GLN A 12 4.436 -4.246 -2.222 1.00 0.27 N ATOM 163 CA GLN A 12 4.965 -3.259 -1.294 1.00 0.28 C ATOM 164 C GLN A 12 5.294 -1.957 -2.023 1.00 0.28 C ATOM 165 O GLN A 12 5.791 -1.969 -3.150 1.00 0.39 O ATOM 166 CB GLN A 12 6.188 -3.820 -0.551 1.00 0.38 C ATOM 167 CG GLN A 12 7.305 -4.331 -1.455 1.00 1.20 C ATOM 168 CD GLN A 12 8.292 -3.250 -1.856 1.00 1.43 C ATOM 169 OE1 GLN A 12 8.861 -3.286 -2.947 1.00 1.92 O ATOM 170 NE2 GLN A 12 8.519 -2.290 -0.970 1.00 1.97 N ATOM 0 H GLN A 12 5.095 -4.543 -2.942 1.00 0.27 H new ATOM 0 HA GLN A 12 4.202 -3.033 -0.549 1.00 0.28 H new ATOM 0 HB2 GLN A 12 6.591 -3.041 0.097 1.00 0.38 H new ATOM 0 HB3 GLN A 12 5.861 -4.635 0.095 1.00 0.38 H new ATOM 0 HG2 GLN A 12 7.840 -5.131 -0.943 1.00 1.20 H new ATOM 0 HG3 GLN A 12 6.866 -4.765 -2.354 1.00 1.20 H new ATOM 0 HE21 GLN A 12 8.028 -2.294 -0.076 1.00 1.97 H new ATOM 0 HE22 GLN A 12 9.185 -1.547 -1.182 1.00 1.97 H new ATOM 179 N ALA A 13 4.978 -0.840 -1.385 1.00 0.25 N ATOM 180 CA ALA A 13 5.242 0.474 -1.949 1.00 0.27 C ATOM 181 C ALA A 13 6.333 1.179 -1.151 1.00 0.27 C ATOM 182 O ALA A 13 6.425 1.008 0.064 1.00 0.30 O ATOM 183 CB ALA A 13 3.966 1.305 -1.967 1.00 0.30 C ATOM 0 H ALA A 13 4.534 -0.819 -0.467 1.00 0.25 H new ATOM 0 HA ALA A 13 5.589 0.355 -2.975 1.00 0.27 H new ATOM 0 HB1 ALA A 13 4.177 2.287 -2.391 1.00 0.30 H new ATOM 0 HB2 ALA A 13 3.213 0.802 -2.573 1.00 0.30 H new ATOM 0 HB3 ALA A 13 3.594 1.422 -0.949 1.00 0.30 H new ATOM 189 N PRO A 14 7.177 1.977 -1.815 1.00 0.33 N ATOM 190 CA PRO A 14 8.318 2.629 -1.164 1.00 0.36 C ATOM 191 C PRO A 14 7.937 3.824 -0.286 1.00 0.30 C ATOM 192 O PRO A 14 8.761 4.309 0.495 1.00 0.49 O ATOM 193 CB PRO A 14 9.179 3.080 -2.343 1.00 0.52 C ATOM 194 CG PRO A 14 8.219 3.280 -3.467 1.00 0.57 C ATOM 195 CD PRO A 14 7.103 2.294 -3.255 1.00 0.47 C ATOM 0 HA PRO A 14 8.817 1.950 -0.473 1.00 0.36 H new ATOM 0 HB2 PRO A 14 9.714 4.001 -2.112 1.00 0.52 H new ATOM 0 HB3 PRO A 14 9.929 2.330 -2.593 1.00 0.52 H new ATOM 0 HG2 PRO A 14 7.838 4.301 -3.475 1.00 0.57 H new ATOM 0 HG3 PRO A 14 8.706 3.114 -4.428 1.00 0.57 H new ATOM 0 HD2 PRO A 14 6.136 2.722 -3.521 1.00 0.47 H new ATOM 0 HD3 PRO A 14 7.236 1.402 -3.868 1.00 0.47 H new ATOM 203 N ASP A 15 6.705 4.307 -0.410 1.00 0.31 N ATOM 204 CA ASP A 15 6.262 5.442 0.393 1.00 0.33 C ATOM 205 C ASP A 15 4.788 5.307 0.754 1.00 0.25 C ATOM 206 O ASP A 15 4.056 4.526 0.139 1.00 0.29 O ATOM 207 CB ASP A 15 6.504 6.760 -0.343 1.00 0.51 C ATOM 208 CG ASP A 15 6.492 7.958 0.588 1.00 1.09 C ATOM 209 OD1 ASP A 15 7.532 8.257 1.216 1.00 1.93 O ATOM 210 OD2 ASP A 15 5.437 8.610 0.702 1.00 1.18 O ATOM 0 H ASP A 15 6.003 3.936 -1.050 1.00 0.31 H new ATOM 0 HA ASP A 15 6.847 5.447 1.313 1.00 0.33 H new ATOM 0 HB2 ASP A 15 7.464 6.714 -0.858 1.00 0.51 H new ATOM 0 HB3 ASP A 15 5.738 6.891 -1.108 1.00 0.51 H new ATOM 215 N MET A 16 4.364 6.085 1.746 1.00 0.30 N ATOM 216 CA MET A 16 3.008 6.012 2.276 1.00 0.34 C ATOM 217 C MET A 16 1.976 6.417 1.228 1.00 0.31 C ATOM 218 O MET A 16 0.956 5.744 1.056 1.00 0.31 O ATOM 219 CB MET A 16 2.878 6.911 3.510 1.00 0.52 C ATOM 220 CG MET A 16 1.525 6.815 4.202 1.00 1.06 C ATOM 221 SD MET A 16 1.368 7.952 5.596 1.00 1.40 S ATOM 222 CE MET A 16 -0.255 7.500 6.207 1.00 2.26 C ATOM 0 H MET A 16 4.951 6.783 2.204 1.00 0.30 H new ATOM 0 HA MET A 16 2.814 4.977 2.557 1.00 0.34 H new ATOM 0 HB2 MET A 16 3.659 6.648 4.223 1.00 0.52 H new ATOM 0 HB3 MET A 16 3.051 7.946 3.214 1.00 0.52 H new ATOM 0 HG2 MET A 16 0.737 7.024 3.479 1.00 1.06 H new ATOM 0 HG3 MET A 16 1.373 5.794 4.553 1.00 1.06 H new ATOM 0 HE1 MET A 16 -0.502 8.115 7.073 1.00 2.26 H new ATOM 0 HE2 MET A 16 -0.996 7.661 5.424 1.00 2.26 H new ATOM 0 HE3 MET A 16 -0.255 6.449 6.496 1.00 2.26 H new ATOM 232 N ASP A 17 2.254 7.506 0.513 1.00 0.35 N ATOM 233 CA ASP A 17 1.317 8.026 -0.481 1.00 0.42 C ATOM 234 C ASP A 17 1.110 7.007 -1.590 1.00 0.31 C ATOM 235 O ASP A 17 0.012 6.863 -2.122 1.00 0.27 O ATOM 236 CB ASP A 17 1.823 9.348 -1.085 1.00 0.60 C ATOM 237 CG ASP A 17 2.706 9.144 -2.307 1.00 1.31 C ATOM 238 OD1 ASP A 17 3.811 8.580 -2.162 1.00 2.14 O ATOM 239 OD2 ASP A 17 2.284 9.523 -3.423 1.00 1.58 O ATOM 0 H ASP A 17 3.116 8.043 0.603 1.00 0.35 H new ATOM 0 HA ASP A 17 0.369 8.216 0.022 1.00 0.42 H new ATOM 0 HB2 ASP A 17 0.968 9.966 -1.360 1.00 0.60 H new ATOM 0 HB3 ASP A 17 2.382 9.897 -0.327 1.00 0.60 H new ATOM 244 N THR A 18 2.172 6.283 -1.910 1.00 0.34 N ATOM 245 CA THR A 18 2.149 5.342 -3.006 1.00 0.34 C ATOM 246 C THR A 18 1.228 4.165 -2.686 1.00 0.24 C ATOM 247 O THR A 18 0.449 3.721 -3.531 1.00 0.26 O ATOM 248 CB THR A 18 3.566 4.833 -3.302 1.00 0.43 C ATOM 249 OG1 THR A 18 4.499 5.922 -3.218 1.00 0.58 O ATOM 250 CG2 THR A 18 3.640 4.217 -4.687 1.00 0.51 C ATOM 0 H THR A 18 3.064 6.334 -1.418 1.00 0.34 H new ATOM 0 HA THR A 18 1.766 5.855 -3.888 1.00 0.34 H new ATOM 0 HB THR A 18 3.817 4.070 -2.565 1.00 0.43 H new ATOM 0 HG1 THR A 18 5.403 5.593 -3.406 1.00 0.58 H new ATOM 0 HG21 THR A 18 4.654 3.863 -4.874 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.946 3.379 -4.750 1.00 0.51 H new ATOM 0 HG23 THR A 18 3.373 4.966 -5.433 1.00 0.51 H new ATOM 258 N LEU A 19 1.299 3.681 -1.450 1.00 0.20 N ATOM 259 CA LEU A 19 0.432 2.595 -1.018 1.00 0.19 C ATOM 260 C LEU A 19 -1.000 3.089 -0.901 1.00 0.18 C ATOM 261 O LEU A 19 -1.937 2.377 -1.251 1.00 0.22 O ATOM 262 CB LEU A 19 0.882 2.017 0.324 1.00 0.26 C ATOM 263 CG LEU A 19 0.021 0.853 0.823 1.00 0.33 C ATOM 264 CD1 LEU A 19 0.171 -0.349 -0.098 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.376 0.489 2.257 1.00 0.46 C ATOM 0 H LEU A 19 1.943 4.022 -0.736 1.00 0.20 H new ATOM 0 HA LEU A 19 0.492 1.805 -1.767 1.00 0.19 H new ATOM 0 HB2 LEU A 19 1.914 1.679 0.234 1.00 0.26 H new ATOM 0 HB3 LEU A 19 0.870 2.810 1.071 1.00 0.26 H new ATOM 0 HG LEU A 19 -1.023 1.167 0.810 1.00 0.33 H new ATOM 0 HD11 LEU A 19 -0.447 -1.168 0.270 1.00 0.43 H new ATOM 0 HD12 LEU A 19 -0.147 -0.078 -1.105 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.215 -0.663 -0.119 1.00 0.43 H new ATOM 0 HD21 LEU A 19 -0.250 -0.340 2.587 1.00 0.46 H new ATOM 0 HD22 LEU A 19 1.425 0.196 2.309 1.00 0.46 H new ATOM 0 HD23 LEU A 19 0.208 1.350 2.903 1.00 0.46 H new ATOM 277 N GLN A 20 -1.149 4.319 -0.427 1.00 0.19 N ATOM 278 CA GLN A 20 -2.461 4.923 -0.227 1.00 0.25 C ATOM 279 C GLN A 20 -3.235 4.968 -1.542 1.00 0.23 C ATOM 280 O GLN A 20 -4.446 4.757 -1.573 1.00 0.33 O ATOM 281 CB GLN A 20 -2.303 6.335 0.342 1.00 0.35 C ATOM 282 CG GLN A 20 -3.570 6.889 0.977 1.00 0.94 C ATOM 283 CD GLN A 20 -3.989 6.108 2.206 1.00 1.53 C ATOM 284 OE1 GLN A 20 -4.765 5.156 2.121 1.00 1.95 O ATOM 285 NE2 GLN A 20 -3.479 6.511 3.360 1.00 2.46 N ATOM 0 H GLN A 20 -0.369 4.924 -0.171 1.00 0.19 H new ATOM 0 HA GLN A 20 -3.022 4.315 0.482 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -1.508 6.329 1.087 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -1.986 7.005 -0.457 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -3.410 7.932 1.250 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -4.378 6.871 0.245 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -2.839 7.305 3.385 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -3.726 6.027 4.223 1.00 2.46 H new ATOM 294 N ILE A 21 -2.524 5.234 -2.631 1.00 0.19 N ATOM 295 CA ILE A 21 -3.138 5.258 -3.952 1.00 0.26 C ATOM 296 C ILE A 21 -3.366 3.836 -4.470 1.00 0.26 C ATOM 297 O ILE A 21 -4.360 3.566 -5.147 1.00 0.35 O ATOM 298 CB ILE A 21 -2.279 6.048 -4.967 1.00 0.34 C ATOM 299 CG1 ILE A 21 -1.984 7.451 -4.431 1.00 0.39 C ATOM 300 CG2 ILE A 21 -2.984 6.137 -6.313 1.00 0.46 C ATOM 301 CD1 ILE A 21 -1.111 8.287 -5.343 1.00 0.54 C ATOM 0 H ILE A 21 -1.524 5.436 -2.625 1.00 0.19 H new ATOM 0 HA ILE A 21 -4.099 5.763 -3.850 1.00 0.26 H new ATOM 0 HB ILE A 21 -1.337 5.518 -5.106 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -2.927 7.973 -4.269 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.498 7.363 -3.460 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -2.363 6.697 -7.013 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -3.154 5.133 -6.702 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -3.940 6.645 -6.190 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -0.948 9.266 -4.893 1.00 0.54 H new ATOM 0 HD12 ILE A 21 -0.152 7.789 -5.486 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -1.604 8.408 -6.308 1.00 0.54 H new ATOM 313 N HIS A 22 -2.445 2.928 -4.147 1.00 0.22 N ATOM 314 CA HIS A 22 -2.569 1.528 -4.549 1.00 0.26 C ATOM 315 C HIS A 22 -3.779 0.874 -3.888 1.00 0.33 C ATOM 316 O HIS A 22 -4.607 0.266 -4.561 1.00 0.44 O ATOM 317 CB HIS A 22 -1.293 0.741 -4.197 1.00 0.24 C ATOM 318 CG HIS A 22 -1.452 -0.756 -4.288 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.248 -1.492 -5.435 1.00 0.25 N ATOM 320 CD2 HIS A 22 -1.826 -1.652 -3.334 1.00 0.28 C ATOM 321 CE1 HIS A 22 -1.498 -2.779 -5.152 1.00 0.27 C ATOM 322 NE2 HIS A 22 -1.854 -2.933 -3.886 1.00 0.29 N ATOM 0 H HIS A 22 -1.605 3.138 -3.608 1.00 0.22 H new ATOM 0 HA HIS A 22 -2.708 1.507 -5.630 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.490 1.052 -4.865 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -0.984 1.003 -3.185 1.00 0.24 H new ATOM 0 HD2 HIS A 22 -2.064 -1.409 -2.309 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.419 -3.586 -5.865 1.00 0.27 H new ATOM 0 HE2 HIS A 22 -2.097 -3.804 -3.414 1.00 0.29 H new ATOM 330 N VAL A 23 -3.866 0.991 -2.567 1.00 0.32 N ATOM 331 CA VAL A 23 -4.947 0.378 -1.815 1.00 0.46 C ATOM 332 C VAL A 23 -6.254 1.131 -2.055 1.00 0.65 C ATOM 333 O VAL A 23 -7.339 0.604 -1.828 1.00 1.13 O ATOM 334 CB VAL A 23 -4.606 0.328 -0.306 1.00 0.47 C ATOM 335 CG1 VAL A 23 -4.586 1.721 0.302 1.00 1.29 C ATOM 336 CG2 VAL A 23 -5.565 -0.578 0.444 1.00 1.39 C ATOM 0 H VAL A 23 -3.197 1.507 -1.996 1.00 0.32 H new ATOM 0 HA VAL A 23 -5.073 -0.647 -2.163 1.00 0.46 H new ATOM 0 HB VAL A 23 -3.605 -0.092 -0.210 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -4.344 1.652 1.362 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -3.834 2.328 -0.203 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -5.566 2.184 0.183 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -5.300 -0.593 1.501 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -6.583 -0.205 0.330 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -5.502 -1.588 0.040 1.00 1.39 H new ATOM 346 N MET A 24 -6.121 2.359 -2.546 1.00 0.48 N ATOM 347 CA MET A 24 -7.256 3.211 -2.900 1.00 0.65 C ATOM 348 C MET A 24 -8.071 3.591 -1.669 1.00 1.32 C ATOM 349 O MET A 24 -7.848 4.658 -1.091 1.00 1.91 O ATOM 350 CB MET A 24 -8.152 2.558 -3.963 1.00 1.04 C ATOM 351 CG MET A 24 -7.434 2.262 -5.268 1.00 1.54 C ATOM 352 SD MET A 24 -8.532 1.592 -6.531 1.00 2.71 S ATOM 353 CE MET A 24 -7.352 1.201 -7.817 1.00 3.49 C ATOM 0 H MET A 24 -5.215 2.797 -2.712 1.00 0.48 H new ATOM 0 HA MET A 24 -6.844 4.124 -3.330 1.00 0.65 H new ATOM 0 HB2 MET A 24 -8.557 1.629 -3.563 1.00 1.04 H new ATOM 0 HB3 MET A 24 -8.999 3.214 -4.165 1.00 1.04 H new ATOM 0 HG2 MET A 24 -6.974 3.177 -5.641 1.00 1.54 H new ATOM 0 HG3 MET A 24 -6.627 1.553 -5.081 1.00 1.54 H new ATOM 0 HE1 MET A 24 -7.875 0.775 -8.673 1.00 3.49 H new ATOM 0 HE2 MET A 24 -6.834 2.110 -8.124 1.00 3.49 H new ATOM 0 HE3 MET A 24 -6.627 0.480 -7.439 1.00 3.49 H new ATOM 363 N GLU A 25 -9.001 2.728 -1.259 1.00 1.85 N ATOM 364 CA GLU A 25 -9.857 3.030 -0.120 1.00 2.72 C ATOM 365 C GLU A 25 -10.674 1.832 0.342 1.00 2.38 C ATOM 366 O GLU A 25 -11.334 1.168 -0.461 1.00 2.55 O ATOM 367 CB GLU A 25 -10.813 4.166 -0.457 1.00 3.68 C ATOM 368 CG GLU A 25 -10.582 5.408 0.382 1.00 4.58 C ATOM 369 CD GLU A 25 -10.395 5.069 1.846 1.00 5.59 C ATOM 370 OE1 GLU A 25 -11.345 4.550 2.465 1.00 6.05 O ATOM 371 OE2 GLU A 25 -9.293 5.301 2.379 1.00 6.15 O ATOM 0 H GLU A 25 -9.177 1.823 -1.696 1.00 1.85 H new ATOM 0 HA GLU A 25 -9.188 3.318 0.691 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -10.706 4.422 -1.511 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -11.838 3.824 -0.314 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -9.702 5.936 0.016 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -11.429 6.085 0.271 1.00 4.58 H new ATOM 378 N PHE A 26 -10.614 1.573 1.645 1.00 2.32 N ATOM 379 CA PHE A 26 -11.461 0.576 2.302 1.00 2.24 C ATOM 380 C PHE A 26 -11.755 1.019 3.729 1.00 2.26 C ATOM 381 O PHE A 26 -12.427 0.313 4.484 1.00 2.69 O ATOM 382 CB PHE A 26 -10.778 -0.796 2.353 1.00 2.52 C ATOM 383 CG PHE A 26 -10.488 -1.393 1.013 1.00 3.20 C ATOM 384 CD1 PHE A 26 -9.316 -1.094 0.344 1.00 3.49 C ATOM 385 CD2 PHE A 26 -11.391 -2.257 0.425 1.00 3.89 C ATOM 386 CE1 PHE A 26 -9.047 -1.649 -0.888 1.00 4.32 C ATOM 387 CE2 PHE A 26 -11.130 -2.816 -0.802 1.00 4.68 C ATOM 388 CZ PHE A 26 -9.948 -2.489 -1.474 1.00 4.85 C ATOM 0 H PHE A 26 -9.974 2.050 2.280 1.00 2.32 H new ATOM 0 HA PHE A 26 -12.381 0.490 1.724 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -9.843 -0.702 2.905 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -11.412 -1.483 2.914 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -8.603 -0.418 0.792 1.00 3.49 H new ATOM 0 HD2 PHE A 26 -12.312 -2.496 0.936 1.00 3.89 H new ATOM 0 HE1 PHE A 26 -8.120 -1.418 -1.391 1.00 4.32 H new ATOM 0 HE2 PHE A 26 -11.834 -3.505 -1.246 1.00 4.68 H new ATOM 0 HZ PHE A 26 -9.749 -2.900 -2.453 1.00 4.85 H new ATOM 398 N ILE A 27 -11.270 2.212 4.077 1.00 2.48 N ATOM 399 CA ILE A 27 -11.209 2.654 5.466 1.00 2.87 C ATOM 400 C ILE A 27 -10.502 1.595 6.314 1.00 3.16 C ATOM 401 O ILE A 27 -11.138 0.771 6.974 1.00 3.68 O ATOM 402 CB ILE A 27 -12.608 2.970 6.050 1.00 3.42 C ATOM 403 CG1 ILE A 27 -13.340 3.979 5.156 1.00 3.82 C ATOM 404 CG2 ILE A 27 -12.487 3.509 7.471 1.00 4.17 C ATOM 405 CD1 ILE A 27 -14.746 4.299 5.614 1.00 4.59 C ATOM 0 H ILE A 27 -10.911 2.893 3.407 1.00 2.48 H new ATOM 0 HA ILE A 27 -10.641 3.584 5.490 1.00 2.87 H new ATOM 0 HB ILE A 27 -13.186 2.047 6.082 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -12.762 4.902 5.119 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -13.380 3.587 4.140 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -13.480 3.725 7.864 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -12.001 2.765 8.102 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -11.893 4.423 7.464 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -15.196 5.019 4.931 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -15.342 3.386 5.624 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -14.714 4.723 6.618 1.00 4.59 H new ATOM 417 N GLU A 28 -9.178 1.599 6.251 1.00 3.31 N ATOM 418 CA GLU A 28 -8.378 0.602 6.943 1.00 3.91 C ATOM 419 C GLU A 28 -7.780 1.187 8.213 1.00 4.38 C ATOM 420 O GLU A 28 -6.694 1.792 8.139 1.00 4.80 O ATOM 421 CB GLU A 28 -7.266 0.081 6.030 1.00 4.44 C ATOM 422 CG GLU A 28 -7.773 -0.734 4.849 1.00 5.03 C ATOM 423 CD GLU A 28 -8.450 -2.021 5.277 1.00 5.66 C ATOM 424 OE1 GLU A 28 -7.751 -2.921 5.791 1.00 5.91 O ATOM 425 OE2 GLU A 28 -9.679 -2.149 5.084 1.00 6.15 O ATOM 426 OXT GLU A 28 -8.403 1.037 9.284 1.00 4.74 O ATOM 0 H GLU A 28 -8.635 2.284 5.726 1.00 3.31 H new ATOM 0 HA GLU A 28 -9.027 -0.230 7.214 1.00 3.91 H new ATOM 0 HB2 GLU A 28 -6.690 0.927 5.655 1.00 4.44 H new ATOM 0 HB3 GLU A 28 -6.584 -0.534 6.618 1.00 4.44 H new ATOM 0 HG2 GLU A 28 -8.476 -0.133 4.272 1.00 5.03 H new ATOM 0 HG3 GLU A 28 -6.938 -0.969 4.189 1.00 5.03 H new TER 433 GLU A 28 HETATM 434 ZN ZN A 29 -3.634 -3.905 -2.991 1.00 0.31 ZN