USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 195 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 VAL N :NH3+ 146:sc= -0.305 (180deg=-0.491) USER MOD Single : A 3 HIS : no HD1:sc= -0.92 K(o=-0.92,f=-0.25) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -62:sc= -0.517 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0326 USER MOD Single : A 17 SER OG : rot -170:sc= 0 USER MOD Single : A 19 SER OG : rot 121:sc= 0.938 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.420 5.126 -0.493 1.00 0.00 N ATOM 2 CA VAL A 1 -9.166 4.471 -0.945 1.00 0.00 C ATOM 3 C VAL A 1 -8.180 4.315 0.208 1.00 0.00 C ATOM 4 O VAL A 1 -8.525 4.545 1.367 1.00 0.00 O ATOM 5 CB VAL A 1 -8.491 5.275 -2.074 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.290 5.162 -3.363 1.00 0.00 C ATOM 7 CG2 VAL A 1 -8.326 6.731 -1.665 1.00 0.00 C ATOM 0 H1 VAL A 1 -10.797 5.720 -1.259 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.120 4.399 -0.242 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.222 5.718 0.339 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.441 3.485 -1.321 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.500 4.856 -2.252 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.798 5.736 -4.148 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.351 4.116 -3.663 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -10.295 5.553 -3.204 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.848 7.284 -2.473 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.305 7.164 -1.458 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.707 6.790 -0.770 1.00 0.00 H new ATOM 19 N ILE A 2 -6.951 3.924 -0.118 1.00 0.00 N ATOM 20 CA ILE A 2 -5.913 3.739 0.889 1.00 0.00 C ATOM 21 C ILE A 2 -4.753 4.705 0.662 1.00 0.00 C ATOM 22 O ILE A 2 -4.038 4.608 -0.336 1.00 0.00 O ATOM 23 CB ILE A 2 -5.380 2.288 0.889 1.00 0.00 C ATOM 24 CG1 ILE A 2 -6.459 1.325 1.386 1.00 0.00 C ATOM 25 CG2 ILE A 2 -4.130 2.171 1.751 1.00 0.00 C ATOM 26 CD1 ILE A 2 -7.469 0.944 0.327 1.00 0.00 C ATOM 0 H ILE A 2 -6.650 3.729 -1.073 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.367 3.946 1.858 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.116 2.021 -0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.981 0.420 1.762 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.982 1.782 2.226 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.773 1.141 1.736 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.355 2.830 1.359 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.366 2.458 2.776 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.202 0.259 0.753 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.975 1.840 -0.032 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.959 0.458 -0.504 1.00 0.00 H new ATOM 38 N HIS A 3 -4.574 5.635 1.595 1.00 0.00 N ATOM 39 CA HIS A 3 -3.502 6.620 1.501 1.00 0.00 C ATOM 40 C HIS A 3 -2.347 6.254 2.428 1.00 0.00 C ATOM 41 O HIS A 3 -1.182 6.307 2.032 1.00 0.00 O ATOM 42 CB HIS A 3 -4.028 8.014 1.848 1.00 0.00 C ATOM 43 CG HIS A 3 -4.586 8.754 0.671 1.00 0.00 C ATOM 44 ND1 HIS A 3 -3.798 9.445 -0.226 1.00 0.00 N ATOM 45 CD2 HIS A 3 -5.862 8.909 0.243 1.00 0.00 C ATOM 46 CE1 HIS A 3 -4.564 9.992 -1.153 1.00 0.00 C ATOM 47 NE2 HIS A 3 -5.820 9.681 -0.891 1.00 0.00 N ATOM 0 H HIS A 3 -5.158 5.727 2.426 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.135 6.624 0.475 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.803 7.922 2.609 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.220 8.600 2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.747 8.501 0.708 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.221 10.591 -1.983 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -6.629 9.968 -1.442 1.00 0.00 H new ATOM 56 N CYS A 4 -2.683 5.881 3.662 1.00 0.00 N ATOM 57 CA CYS A 4 -1.684 5.500 4.658 1.00 0.00 C ATOM 58 C CYS A 4 -0.696 6.638 4.914 1.00 0.00 C ATOM 59 O CYS A 4 -0.918 7.477 5.787 1.00 0.00 O ATOM 60 CB CYS A 4 -0.937 4.241 4.210 1.00 0.00 C ATOM 61 SG CYS A 4 -1.050 2.852 5.383 1.00 0.00 S ATOM 0 H CYS A 4 -3.645 5.835 3.997 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.205 5.288 5.592 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.332 3.921 3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.113 4.490 4.058 1.00 0.00 H new ATOM 66 N ASP A 5 0.393 6.661 4.149 1.00 0.00 N ATOM 67 CA ASP A 5 1.412 7.696 4.297 1.00 0.00 C ATOM 68 C ASP A 5 0.985 8.985 3.602 1.00 0.00 C ATOM 69 O ASP A 5 1.746 9.952 3.549 1.00 0.00 O ATOM 70 CB ASP A 5 2.745 7.211 3.721 1.00 0.00 C ATOM 71 CG ASP A 5 3.934 7.703 4.521 1.00 0.00 C ATOM 72 OD1 ASP A 5 3.847 7.718 5.767 1.00 0.00 O ATOM 73 OD2 ASP A 5 4.954 8.074 3.902 1.00 0.00 O ATOM 0 H ASP A 5 0.592 5.975 3.421 1.00 0.00 H new ATOM 0 HA ASP A 5 1.534 7.902 5.360 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.752 6.121 3.698 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.838 7.553 2.690 1.00 0.00 H new ATOM 78 N ALA A 6 -0.235 8.989 3.069 1.00 0.00 N ATOM 79 CA ALA A 6 -0.767 10.157 2.372 1.00 0.00 C ATOM 80 C ALA A 6 0.146 10.569 1.223 1.00 0.00 C ATOM 81 O ALA A 6 0.192 11.739 0.841 1.00 0.00 O ATOM 82 CB ALA A 6 -0.959 11.314 3.342 1.00 0.00 C ATOM 0 H ALA A 6 -0.874 8.195 3.107 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.737 9.889 1.954 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.356 12.176 2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.658 11.020 4.125 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.001 11.576 3.791 1.00 0.00 H new ATOM 88 N ALA A 7 0.873 9.599 0.677 1.00 0.00 N ATOM 89 CA ALA A 7 1.788 9.854 -0.428 1.00 0.00 C ATOM 90 C ALA A 7 1.555 8.873 -1.571 1.00 0.00 C ATOM 91 O ALA A 7 2.038 9.076 -2.685 1.00 0.00 O ATOM 92 CB ALA A 7 3.230 9.772 0.053 1.00 0.00 C ATOM 0 H ALA A 7 0.845 8.627 0.984 1.00 0.00 H new ATOM 0 HA ALA A 7 1.596 10.860 -0.802 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.904 9.964 -0.782 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.396 10.516 0.832 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.424 8.777 0.454 1.00 0.00 H new ATOM 98 N THR A 8 0.811 7.807 -1.286 1.00 0.00 N ATOM 99 CA THR A 8 0.514 6.792 -2.289 1.00 0.00 C ATOM 100 C THR A 8 -0.903 6.253 -2.125 1.00 0.00 C ATOM 101 O THR A 8 -1.273 5.767 -1.056 1.00 0.00 O ATOM 102 CB THR A 8 1.510 5.619 -2.210 1.00 0.00 C ATOM 103 OG1 THR A 8 2.490 5.873 -1.196 1.00 0.00 O ATOM 104 CG2 THR A 8 2.201 5.406 -3.548 1.00 0.00 C ATOM 0 H THR A 8 0.404 7.625 -0.369 1.00 0.00 H new ATOM 0 HA THR A 8 0.605 7.273 -3.263 1.00 0.00 H new ATOM 0 HB THR A 8 0.954 4.716 -1.957 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.117 5.122 -1.152 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.899 4.573 -3.468 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.455 5.183 -4.311 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.744 6.310 -3.825 1.00 0.00 H new ATOM 112 N ILE A 9 -1.692 6.341 -3.192 1.00 0.00 N ATOM 113 CA ILE A 9 -3.069 5.860 -3.168 1.00 0.00 C ATOM 114 C ILE A 9 -3.135 4.375 -3.509 1.00 0.00 C ATOM 115 O ILE A 9 -2.249 3.844 -4.180 1.00 0.00 O ATOM 116 CB ILE A 9 -3.961 6.645 -4.152 1.00 0.00 C ATOM 117 CG1 ILE A 9 -3.606 8.134 -4.124 1.00 0.00 C ATOM 118 CG2 ILE A 9 -5.430 6.437 -3.812 1.00 0.00 C ATOM 119 CD1 ILE A 9 -4.245 8.933 -5.240 1.00 0.00 C ATOM 0 H ILE A 9 -1.401 6.741 -4.084 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.441 6.016 -2.155 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.783 6.270 -5.160 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.914 8.554 -3.166 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.523 8.242 -4.186 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.049 6.996 -4.514 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.673 5.376 -3.880 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.622 6.789 -2.799 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.948 9.978 -5.155 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.918 8.540 -6.202 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.330 8.857 -5.167 1.00 0.00 H new ATOM 131 N CYS A 10 -4.186 3.708 -3.041 1.00 0.00 N ATOM 132 CA CYS A 10 -4.361 2.282 -3.294 1.00 0.00 C ATOM 133 C CYS A 10 -5.839 1.933 -3.474 1.00 0.00 C ATOM 134 O CYS A 10 -6.712 2.619 -2.942 1.00 0.00 O ATOM 135 CB CYS A 10 -3.770 1.468 -2.142 1.00 0.00 C ATOM 136 SG CYS A 10 -1.960 1.283 -2.218 1.00 0.00 S ATOM 0 H CYS A 10 -4.929 4.132 -2.485 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.836 2.034 -4.217 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.037 1.945 -1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.226 0.478 -2.139 1.00 0.00 H new ATOM 141 N PRO A 11 -6.142 0.856 -4.228 1.00 0.00 N ATOM 142 CA PRO A 11 -7.524 0.427 -4.467 1.00 0.00 C ATOM 143 C PRO A 11 -8.221 0.004 -3.181 1.00 0.00 C ATOM 144 O PRO A 11 -7.613 -0.624 -2.313 1.00 0.00 O ATOM 145 CB PRO A 11 -7.382 -0.772 -5.415 1.00 0.00 C ATOM 146 CG PRO A 11 -6.004 -0.668 -5.975 1.00 0.00 C ATOM 147 CD PRO A 11 -5.175 -0.026 -4.901 1.00 0.00 C ATOM 0 HA PRO A 11 -8.131 1.234 -4.877 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.521 -1.713 -4.883 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.132 -0.740 -6.206 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.613 -1.651 -6.236 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.996 -0.069 -6.886 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.757 -0.764 -4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.337 0.534 -5.317 1.00 0.00 H new ATOM 155 N ASP A 12 -9.499 0.350 -3.064 1.00 0.00 N ATOM 156 CA ASP A 12 -10.278 0.005 -1.879 1.00 0.00 C ATOM 157 C ASP A 12 -10.321 -1.507 -1.684 1.00 0.00 C ATOM 158 O ASP A 12 -11.042 -2.214 -2.388 1.00 0.00 O ATOM 159 CB ASP A 12 -11.703 0.559 -1.984 1.00 0.00 C ATOM 160 CG ASP A 12 -11.867 1.543 -3.127 1.00 0.00 C ATOM 161 OD1 ASP A 12 -11.978 1.093 -4.287 1.00 0.00 O ATOM 162 OD2 ASP A 12 -11.886 2.764 -2.861 1.00 0.00 O ATOM 0 H ASP A 12 -10.017 0.868 -3.774 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.791 0.457 -1.015 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.401 -0.268 -2.119 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -11.967 1.049 -1.047 1.00 0.00 H new ATOM 167 N GLY A 13 -9.541 -1.994 -0.723 1.00 0.00 N ATOM 168 CA GLY A 13 -9.498 -3.419 -0.450 1.00 0.00 C ATOM 169 C GLY A 13 -8.082 -3.936 -0.292 1.00 0.00 C ATOM 170 O GLY A 13 -7.871 -5.127 -0.067 1.00 0.00 O ATOM 0 H GLY A 13 -8.938 -1.426 -0.128 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.062 -3.629 0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.989 -3.956 -1.261 1.00 0.00 H new ATOM 174 N THR A 14 -7.110 -3.036 -0.412 1.00 0.00 N ATOM 175 CA THR A 14 -5.704 -3.404 -0.281 1.00 0.00 C ATOM 176 C THR A 14 -5.060 -2.703 0.909 1.00 0.00 C ATOM 177 O THR A 14 -5.500 -1.630 1.323 1.00 0.00 O ATOM 178 CB THR A 14 -4.911 -3.056 -1.554 1.00 0.00 C ATOM 179 OG1 THR A 14 -5.082 -1.670 -1.875 1.00 0.00 O ATOM 180 CG2 THR A 14 -5.363 -3.913 -2.726 1.00 0.00 C ATOM 0 H THR A 14 -7.271 -2.046 -0.600 1.00 0.00 H new ATOM 0 HA THR A 14 -5.674 -4.482 -0.125 1.00 0.00 H new ATOM 0 HB THR A 14 -3.857 -3.257 -1.364 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.028 -1.491 -2.059 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.788 -3.648 -3.613 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.203 -4.965 -2.490 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.422 -3.741 -2.915 1.00 0.00 H new ATOM 188 N THR A 15 -4.014 -3.316 1.454 1.00 0.00 N ATOM 189 CA THR A 15 -3.306 -2.752 2.596 1.00 0.00 C ATOM 190 C THR A 15 -1.965 -2.159 2.174 1.00 0.00 C ATOM 191 O THR A 15 -1.395 -2.552 1.155 1.00 0.00 O ATOM 192 CB THR A 15 -3.065 -3.811 3.689 1.00 0.00 C ATOM 193 OG1 THR A 15 -2.393 -3.219 4.808 1.00 0.00 O ATOM 194 CG2 THR A 15 -2.237 -4.968 3.150 1.00 0.00 C ATOM 0 H THR A 15 -3.638 -4.204 1.122 1.00 0.00 H new ATOM 0 HA THR A 15 -3.939 -1.962 3.000 1.00 0.00 H new ATOM 0 HB THR A 15 -4.034 -4.195 4.009 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.246 -3.899 5.498 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.080 -5.702 3.940 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.764 -5.436 2.319 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.273 -4.595 2.805 1.00 0.00 H new ATOM 202 N CYS A 16 -1.467 -1.216 2.966 1.00 0.00 N ATOM 203 CA CYS A 16 -0.191 -0.570 2.679 1.00 0.00 C ATOM 204 C CYS A 16 0.969 -1.429 3.169 1.00 0.00 C ATOM 205 O CYS A 16 1.144 -1.623 4.372 1.00 0.00 O ATOM 206 CB CYS A 16 -0.126 0.811 3.336 1.00 0.00 C ATOM 207 SG CYS A 16 -1.642 1.291 4.227 1.00 0.00 S ATOM 0 H CYS A 16 -1.928 -0.882 3.812 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.110 -0.451 1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.712 0.830 4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.081 1.556 2.568 1.00 0.00 H new ATOM 212 N SER A 17 1.757 -1.944 2.231 1.00 0.00 N ATOM 213 CA SER A 17 2.899 -2.784 2.572 1.00 0.00 C ATOM 214 C SER A 17 4.183 -2.229 1.965 1.00 0.00 C ATOM 215 O SER A 17 4.222 -1.881 0.786 1.00 0.00 O ATOM 216 CB SER A 17 2.667 -4.215 2.085 1.00 0.00 C ATOM 217 OG SER A 17 1.297 -4.568 2.172 1.00 0.00 O ATOM 0 H SER A 17 1.626 -1.795 1.231 1.00 0.00 H new ATOM 0 HA SER A 17 3.005 -2.789 3.657 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.006 -4.311 1.053 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.262 -4.906 2.681 1.00 0.00 H new ATOM 0 HG SER A 17 1.196 -5.529 2.007 1.00 0.00 H new ATOM 223 N LEU A 18 5.231 -2.149 2.779 1.00 0.00 N ATOM 224 CA LEU A 18 6.516 -1.633 2.322 1.00 0.00 C ATOM 225 C LEU A 18 7.382 -2.750 1.751 1.00 0.00 C ATOM 226 O LEU A 18 7.473 -3.835 2.326 1.00 0.00 O ATOM 227 CB LEU A 18 7.255 -0.944 3.472 1.00 0.00 C ATOM 228 CG LEU A 18 7.233 0.587 3.441 1.00 0.00 C ATOM 229 CD1 LEU A 18 8.014 1.152 4.618 1.00 0.00 C ATOM 230 CD2 LEU A 18 7.797 1.107 2.126 1.00 0.00 C ATOM 0 H LEU A 18 5.215 -2.435 3.758 1.00 0.00 H new ATOM 0 HA LEU A 18 6.322 -0.906 1.534 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.819 -1.278 4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.293 -1.276 3.465 1.00 0.00 H new ATOM 0 HG LEU A 18 6.197 0.918 3.522 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.989 2.241 4.582 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.565 0.809 5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.048 0.811 4.566 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.772 2.197 2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.826 0.767 2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.197 0.730 1.298 1.00 0.00 H new ATOM 242 N SER A 19 8.022 -2.471 0.621 1.00 0.00 N ATOM 243 CA SER A 19 8.890 -3.445 -0.029 1.00 0.00 C ATOM 244 C SER A 19 10.282 -3.428 0.603 1.00 0.00 C ATOM 245 O SER A 19 10.653 -2.457 1.261 1.00 0.00 O ATOM 246 CB SER A 19 8.985 -3.146 -1.528 1.00 0.00 C ATOM 247 OG SER A 19 10.192 -2.471 -1.840 1.00 0.00 O ATOM 0 H SER A 19 7.956 -1.576 0.136 1.00 0.00 H new ATOM 0 HA SER A 19 8.462 -4.438 0.107 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.930 -4.077 -2.092 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.135 -2.537 -1.835 1.00 0.00 H new ATOM 0 HG SER A 19 10.702 -2.997 -2.491 1.00 0.00 H new ATOM 253 N PRO A 20 11.074 -4.504 0.419 1.00 0.00 N ATOM 254 CA PRO A 20 12.427 -4.593 0.984 1.00 0.00 C ATOM 255 C PRO A 20 13.331 -3.453 0.520 1.00 0.00 C ATOM 256 O PRO A 20 14.419 -3.253 1.060 1.00 0.00 O ATOM 257 CB PRO A 20 12.952 -5.934 0.458 1.00 0.00 C ATOM 258 CG PRO A 20 11.731 -6.719 0.123 1.00 0.00 C ATOM 259 CD PRO A 20 10.717 -5.715 -0.343 1.00 0.00 C ATOM 0 HA PRO A 20 12.413 -4.522 2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.585 -5.794 -0.419 1.00 0.00 H new ATOM 0 HB3 PRO A 20 13.556 -6.444 1.209 1.00 0.00 H new ATOM 0 HG2 PRO A 20 11.939 -7.454 -0.654 1.00 0.00 H new ATOM 0 HG3 PRO A 20 11.368 -7.268 0.992 1.00 0.00 H new ATOM 0 HD2 PRO A 20 10.779 -5.548 -1.418 1.00 0.00 H new ATOM 0 HD3 PRO A 20 9.699 -6.041 -0.129 1.00 0.00 H new ATOM 267 N TYR A 21 12.874 -2.712 -0.485 1.00 0.00 N ATOM 268 CA TYR A 21 13.643 -1.595 -1.025 1.00 0.00 C ATOM 269 C TYR A 21 12.940 -0.269 -0.747 1.00 0.00 C ATOM 270 O TYR A 21 13.151 0.719 -1.452 1.00 0.00 O ATOM 271 CB TYR A 21 13.855 -1.771 -2.533 1.00 0.00 C ATOM 272 CG TYR A 21 13.570 -3.173 -3.031 1.00 0.00 C ATOM 273 CD1 TYR A 21 14.370 -4.243 -2.650 1.00 0.00 C ATOM 274 CD2 TYR A 21 12.499 -3.425 -3.880 1.00 0.00 C ATOM 275 CE1 TYR A 21 14.111 -5.524 -3.099 1.00 0.00 C ATOM 276 CE2 TYR A 21 12.233 -4.703 -4.333 1.00 0.00 C ATOM 277 CZ TYR A 21 13.042 -5.749 -3.940 1.00 0.00 C ATOM 278 OH TYR A 21 12.780 -7.023 -4.390 1.00 0.00 O ATOM 0 H TYR A 21 11.975 -2.865 -0.942 1.00 0.00 H new ATOM 0 HA TYR A 21 14.615 -1.582 -0.531 1.00 0.00 H new ATOM 0 HB2 TYR A 21 13.213 -1.069 -3.065 1.00 0.00 H new ATOM 0 HB3 TYR A 21 14.885 -1.511 -2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.209 -4.071 -1.992 1.00 0.00 H new ATOM 0 HD2 TYR A 21 11.864 -2.608 -4.191 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.743 -6.345 -2.793 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.396 -4.882 -4.991 1.00 0.00 H new ATOM 0 HH TYR A 21 11.992 -7.009 -4.972 1.00 0.00 H new ATOM 288 N GLY A 22 12.105 -0.257 0.288 1.00 0.00 N ATOM 289 CA GLY A 22 11.380 0.947 0.651 1.00 0.00 C ATOM 290 C GLY A 22 10.431 1.407 -0.437 1.00 0.00 C ATOM 291 O GLY A 22 10.468 2.565 -0.853 1.00 0.00 O ATOM 0 H GLY A 22 11.917 -1.063 0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.817 0.765 1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.092 1.744 0.868 1.00 0.00 H new ATOM 295 N VAL A 23 9.576 0.498 -0.894 1.00 0.00 N ATOM 296 CA VAL A 23 8.607 0.813 -1.936 1.00 0.00 C ATOM 297 C VAL A 23 7.188 0.503 -1.467 1.00 0.00 C ATOM 298 O VAL A 23 6.845 -0.654 -1.222 1.00 0.00 O ATOM 299 CB VAL A 23 8.895 0.028 -3.231 1.00 0.00 C ATOM 300 CG1 VAL A 23 7.999 0.512 -4.362 1.00 0.00 C ATOM 301 CG2 VAL A 23 10.362 0.149 -3.615 1.00 0.00 C ATOM 0 H VAL A 23 9.535 -0.464 -0.558 1.00 0.00 H new ATOM 0 HA VAL A 23 8.697 1.879 -2.145 1.00 0.00 H new ATOM 0 HB VAL A 23 8.676 -1.024 -3.051 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.218 -0.054 -5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.955 0.367 -4.086 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.182 1.571 -4.544 1.00 0.00 H new ATOM 0 HG21 VAL A 23 10.546 -0.412 -4.531 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.611 1.198 -3.775 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.982 -0.252 -2.814 1.00 0.00 H new ATOM 311 N TRP A 24 6.370 1.543 -1.337 1.00 0.00 N ATOM 312 CA TRP A 24 4.991 1.381 -0.891 1.00 0.00 C ATOM 313 C TRP A 24 4.132 0.751 -1.983 1.00 0.00 C ATOM 314 O TRP A 24 4.008 1.298 -3.080 1.00 0.00 O ATOM 315 CB TRP A 24 4.401 2.733 -0.485 1.00 0.00 C ATOM 316 CG TRP A 24 5.013 3.303 0.758 1.00 0.00 C ATOM 317 CD1 TRP A 24 5.948 4.295 0.830 1.00 0.00 C ATOM 318 CD2 TRP A 24 4.732 2.917 2.109 1.00 0.00 C ATOM 319 NE1 TRP A 24 6.266 4.550 2.143 1.00 0.00 N ATOM 320 CE2 TRP A 24 5.532 3.717 2.946 1.00 0.00 C ATOM 321 CE3 TRP A 24 3.881 1.973 2.691 1.00 0.00 C ATOM 322 CZ2 TRP A 24 5.506 3.601 4.334 1.00 0.00 C ATOM 323 CZ3 TRP A 24 3.856 1.859 4.068 1.00 0.00 C ATOM 324 CH2 TRP A 24 4.663 2.669 4.876 1.00 0.00 C ATOM 0 H TRP A 24 6.639 2.507 -1.534 1.00 0.00 H new ATOM 0 HA TRP A 24 4.995 0.716 -0.027 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.536 3.440 -1.304 1.00 0.00 H new ATOM 0 HB3 TRP A 24 3.327 2.621 -0.334 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.376 4.805 -0.020 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.938 5.246 2.466 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.254 1.344 2.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.128 4.224 4.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.203 1.133 4.529 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.619 2.556 5.949 1.00 0.00 H new ATOM 335 N TYR A 25 3.535 -0.397 -1.674 1.00 0.00 N ATOM 336 CA TYR A 25 2.682 -1.095 -2.628 1.00 0.00 C ATOM 337 C TYR A 25 1.426 -1.628 -1.946 1.00 0.00 C ATOM 338 O TYR A 25 1.422 -1.886 -0.741 1.00 0.00 O ATOM 339 CB TYR A 25 3.447 -2.237 -3.306 1.00 0.00 C ATOM 340 CG TYR A 25 3.913 -3.324 -2.361 1.00 0.00 C ATOM 341 CD1 TYR A 25 3.091 -4.401 -2.049 1.00 0.00 C ATOM 342 CD2 TYR A 25 5.177 -3.277 -1.788 1.00 0.00 C ATOM 343 CE1 TYR A 25 3.515 -5.398 -1.191 1.00 0.00 C ATOM 344 CE2 TYR A 25 5.609 -4.272 -0.930 1.00 0.00 C ATOM 345 CZ TYR A 25 4.775 -5.328 -0.634 1.00 0.00 C ATOM 346 OH TYR A 25 5.202 -6.320 0.219 1.00 0.00 O ATOM 0 H TYR A 25 3.627 -0.862 -0.771 1.00 0.00 H new ATOM 0 HA TYR A 25 2.379 -0.380 -3.393 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.808 -2.684 -4.068 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.314 -1.823 -3.820 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.104 -4.459 -2.485 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.833 -2.450 -2.016 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.864 -6.227 -0.958 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.596 -4.221 -0.494 1.00 0.00 H new ATOM 0 HH TYR A 25 6.112 -6.121 0.523 1.00 0.00 H new ATOM 356 N CYS A 26 0.360 -1.784 -2.726 1.00 0.00 N ATOM 357 CA CYS A 26 -0.909 -2.278 -2.204 1.00 0.00 C ATOM 358 C CYS A 26 -0.984 -3.799 -2.292 1.00 0.00 C ATOM 359 O CYS A 26 -0.801 -4.380 -3.362 1.00 0.00 O ATOM 360 CB CYS A 26 -2.073 -1.650 -2.972 1.00 0.00 C ATOM 361 SG CYS A 26 -1.678 -0.041 -3.729 1.00 0.00 S ATOM 0 H CYS A 26 0.351 -1.575 -3.724 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.978 -1.994 -1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.393 -2.339 -3.754 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.917 -1.524 -2.293 1.00 0.00 H new ATOM 366 N SER A 27 -1.257 -4.436 -1.157 1.00 0.00 N ATOM 367 CA SER A 27 -1.360 -5.890 -1.097 1.00 0.00 C ATOM 368 C SER A 27 -2.785 -6.319 -0.744 1.00 0.00 C ATOM 369 O SER A 27 -3.293 -5.977 0.323 1.00 0.00 O ATOM 370 CB SER A 27 -0.377 -6.447 -0.066 1.00 0.00 C ATOM 371 OG SER A 27 -0.064 -7.803 -0.337 1.00 0.00 O ATOM 0 H SER A 27 -1.411 -3.967 -0.265 1.00 0.00 H new ATOM 0 HA SER A 27 -1.111 -6.291 -2.080 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.536 -5.852 -0.072 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.806 -6.363 0.932 1.00 0.00 H new ATOM 0 HG SER A 27 0.567 -8.134 0.336 1.00 0.00 H new ATOM 377 N PRO A 28 -3.453 -7.074 -1.638 1.00 0.00 N ATOM 378 CA PRO A 28 -4.826 -7.539 -1.405 1.00 0.00 C ATOM 379 C PRO A 28 -4.918 -8.527 -0.247 1.00 0.00 C ATOM 380 O PRO A 28 -4.058 -9.394 -0.087 1.00 0.00 O ATOM 381 CB PRO A 28 -5.205 -8.222 -2.722 1.00 0.00 C ATOM 382 CG PRO A 28 -3.907 -8.597 -3.347 1.00 0.00 C ATOM 383 CD PRO A 28 -2.931 -7.531 -2.940 1.00 0.00 C ATOM 0 HA PRO A 28 -5.489 -6.718 -1.131 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.827 -9.100 -2.547 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.774 -7.551 -3.365 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.578 -9.579 -3.006 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.997 -8.651 -4.432 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.918 -7.925 -2.852 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -2.895 -6.719 -3.667 1.00 0.00 H new ATOM 391 N PHE A 29 -5.968 -8.389 0.558 1.00 0.00 N ATOM 392 CA PHE A 29 -6.177 -9.269 1.702 1.00 0.00 C ATOM 393 C PHE A 29 -7.641 -9.688 1.806 1.00 0.00 C ATOM 394 O PHE A 29 -8.508 -9.120 1.142 1.00 0.00 O ATOM 395 CB PHE A 29 -5.736 -8.578 2.995 1.00 0.00 C ATOM 396 CG PHE A 29 -6.407 -7.254 3.232 1.00 0.00 C ATOM 397 CD1 PHE A 29 -7.641 -7.189 3.861 1.00 0.00 C ATOM 398 CD2 PHE A 29 -5.803 -6.074 2.828 1.00 0.00 C ATOM 399 CE1 PHE A 29 -8.259 -5.973 4.081 1.00 0.00 C ATOM 400 CE2 PHE A 29 -6.417 -4.855 3.045 1.00 0.00 C ATOM 401 CZ PHE A 29 -7.646 -4.805 3.673 1.00 0.00 C ATOM 0 H PHE A 29 -6.687 -7.676 0.438 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.572 -10.164 1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.944 -9.237 3.838 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.657 -8.428 2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.125 -8.099 4.183 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.841 -6.107 2.338 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.220 -5.936 4.572 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.936 -3.943 2.724 1.00 0.00 H new ATOM 0 HZ PHE A 29 -8.127 -3.853 3.845 1.00 0.00 H new