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 Set 1.1: A 17 SER OG : rot 120:sc= -0.0853 USER MOD Set 1.2: A 27 SER OG : rot 56:sc= -0.142 USER MOD Single : A 1 VAL N :NH3+ 141:sc= -0.365 (180deg=-0.533) USER MOD Single : A 3 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-3.4!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -64:sc= -3.23! USER MOD Single : A 15 THR OG1 : rot 180:sc=-0.00726 USER MOD Single : A 19 SER OG : rot 129:sc= 1.58 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.305 4.479 0.812 1.00 0.00 N ATOM 2 CA VAL A 1 8.931 3.988 1.092 1.00 0.00 C ATOM 3 C VAL A 1 8.018 4.192 -0.112 1.00 0.00 C ATOM 4 O VAL A 1 8.219 5.110 -0.908 1.00 0.00 O ATOM 5 CB VAL A 1 8.317 4.705 2.310 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.019 4.280 3.590 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.384 6.215 2.134 1.00 0.00 C ATOM 0 H1 VAL A 1 10.687 4.945 1.660 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.914 3.677 0.554 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.277 5.160 0.026 1.00 0.00 H new ATOM 0 HA VAL A 1 9.014 2.923 1.307 1.00 0.00 H new ATOM 0 HB VAL A 1 7.268 4.418 2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.572 4.797 4.439 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.912 3.203 3.723 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.077 4.535 3.527 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.945 6.703 3.005 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.424 6.523 2.031 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.830 6.502 1.240 1.00 0.00 H new ATOM 19 N ILE A 2 7.015 3.329 -0.240 1.00 0.00 N ATOM 20 CA ILE A 2 6.070 3.410 -1.345 1.00 0.00 C ATOM 21 C ILE A 2 4.952 4.402 -1.040 1.00 0.00 C ATOM 22 O ILE A 2 4.175 4.209 -0.104 1.00 0.00 O ATOM 23 CB ILE A 2 5.454 2.031 -1.653 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.529 0.937 -1.616 1.00 0.00 C ATOM 25 CG2 ILE A 2 4.758 2.054 -3.004 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.644 1.137 -2.623 1.00 0.00 C ATOM 0 H ILE A 2 6.837 2.564 0.411 1.00 0.00 H new ATOM 0 HA ILE A 2 6.626 3.755 -2.217 1.00 0.00 H new ATOM 0 HB ILE A 2 4.713 1.804 -0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.959 0.898 -0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.057 -0.029 -1.798 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.328 1.074 -3.208 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.966 2.803 -2.993 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.481 2.302 -3.781 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.364 0.323 -2.535 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.227 1.145 -3.630 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.144 2.086 -2.429 1.00 0.00 H new ATOM 38 N HIS A 3 4.877 5.465 -1.837 1.00 0.00 N ATOM 39 CA HIS A 3 3.855 6.490 -1.653 1.00 0.00 C ATOM 40 C HIS A 3 2.640 6.215 -2.532 1.00 0.00 C ATOM 41 O HIS A 3 1.503 6.247 -2.059 1.00 0.00 O ATOM 42 CB HIS A 3 4.425 7.872 -1.975 1.00 0.00 C ATOM 43 CG HIS A 3 4.690 8.708 -0.761 1.00 0.00 C ATOM 44 ND1 HIS A 3 3.715 9.454 -0.132 1.00 0.00 N ATOM 45 CD2 HIS A 3 5.830 8.914 -0.058 1.00 0.00 C ATOM 46 CE1 HIS A 3 4.243 10.083 0.903 1.00 0.00 C ATOM 47 NE2 HIS A 3 5.524 9.771 0.970 1.00 0.00 N ATOM 0 H HIS A 3 5.512 5.638 -2.616 1.00 0.00 H new ATOM 0 HA HIS A 3 3.539 6.466 -0.610 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.354 7.752 -2.533 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.728 8.401 -2.625 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.798 8.484 -0.267 1.00 0.00 H new ATOM 0 HE1 HIS A 3 3.716 10.740 1.579 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.181 10.112 1.672 1.00 0.00 H new ATOM 56 N CYS A 4 2.893 5.947 -3.813 1.00 0.00 N ATOM 57 CA CYS A 4 1.828 5.665 -4.774 1.00 0.00 C ATOM 58 C CYS A 4 0.912 6.875 -4.955 1.00 0.00 C ATOM 59 O CYS A 4 1.091 7.665 -5.883 1.00 0.00 O ATOM 60 CB CYS A 4 1.012 4.447 -4.332 1.00 0.00 C ATOM 61 SG CYS A 4 1.201 2.992 -5.413 1.00 0.00 S ATOM 0 H CYS A 4 3.832 5.919 -4.210 1.00 0.00 H new ATOM 0 HA CYS A 4 2.296 5.446 -5.734 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.307 4.174 -3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.042 4.723 -4.294 1.00 0.00 H new ATOM 66 N ASP A 5 -0.069 7.013 -4.068 1.00 0.00 N ATOM 67 CA ASP A 5 -1.010 8.126 -4.136 1.00 0.00 C ATOM 68 C ASP A 5 -0.466 9.352 -3.409 1.00 0.00 C ATOM 69 O ASP A 5 -1.183 10.332 -3.206 1.00 0.00 O ATOM 70 CB ASP A 5 -2.359 7.717 -3.538 1.00 0.00 C ATOM 71 CG ASP A 5 -2.280 7.454 -2.046 1.00 0.00 C ATOM 72 OD1 ASP A 5 -1.217 6.993 -1.578 1.00 0.00 O ATOM 73 OD2 ASP A 5 -3.282 7.709 -1.345 1.00 0.00 O ATOM 0 H ASP A 5 -0.233 6.369 -3.294 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.148 8.386 -5.185 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.089 8.504 -3.726 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.719 6.821 -4.043 1.00 0.00 H new ATOM 78 N ALA A 6 0.807 9.289 -3.022 1.00 0.00 N ATOM 79 CA ALA A 6 1.455 10.393 -2.319 1.00 0.00 C ATOM 80 C ALA A 6 0.676 10.784 -1.067 1.00 0.00 C ATOM 81 O ALA A 6 0.699 11.941 -0.645 1.00 0.00 O ATOM 82 CB ALA A 6 1.609 11.592 -3.244 1.00 0.00 C ATOM 0 H ALA A 6 1.411 8.483 -3.184 1.00 0.00 H new ATOM 0 HA ALA A 6 2.445 10.059 -2.008 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.093 12.407 -2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.218 11.312 -4.104 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.626 11.917 -3.586 1.00 0.00 H new ATOM 88 N ALA A 7 -0.013 9.813 -0.476 1.00 0.00 N ATOM 89 CA ALA A 7 -0.800 10.057 0.727 1.00 0.00 C ATOM 90 C ALA A 7 -0.620 8.934 1.742 1.00 0.00 C ATOM 91 O ALA A 7 -0.685 9.161 2.950 1.00 0.00 O ATOM 92 CB ALA A 7 -2.270 10.217 0.370 1.00 0.00 C ATOM 0 H ALA A 7 -0.042 8.850 -0.811 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.443 10.981 1.182 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.847 10.399 1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.389 11.060 -0.311 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.628 9.307 -0.112 1.00 0.00 H new ATOM 98 N THR A 8 -0.395 7.721 1.244 1.00 0.00 N ATOM 99 CA THR A 8 -0.207 6.561 2.107 1.00 0.00 C ATOM 100 C THR A 8 1.223 6.038 2.027 1.00 0.00 C ATOM 101 O THR A 8 1.683 5.623 0.963 1.00 0.00 O ATOM 102 CB THR A 8 -1.177 5.424 1.738 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.482 5.955 1.476 1.00 0.00 O ATOM 104 CG2 THR A 8 -1.259 4.397 2.858 1.00 0.00 C ATOM 0 H THR A 8 -0.339 7.517 0.246 1.00 0.00 H new ATOM 0 HA THR A 8 -0.413 6.890 3.125 1.00 0.00 H new ATOM 0 HB THR A 8 -0.799 4.933 0.841 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.091 5.224 1.241 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.950 3.604 2.574 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.271 3.972 3.035 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.614 4.879 3.769 1.00 0.00 H new ATOM 112 N ILE A 9 1.919 6.058 3.159 1.00 0.00 N ATOM 113 CA ILE A 9 3.296 5.581 3.219 1.00 0.00 C ATOM 114 C ILE A 9 3.340 4.087 3.520 1.00 0.00 C ATOM 115 O ILE A 9 2.535 3.578 4.301 1.00 0.00 O ATOM 116 CB ILE A 9 4.108 6.339 4.289 1.00 0.00 C ATOM 117 CG1 ILE A 9 4.033 7.847 4.040 1.00 0.00 C ATOM 118 CG2 ILE A 9 5.555 5.870 4.294 1.00 0.00 C ATOM 119 CD1 ILE A 9 3.269 8.600 5.108 1.00 0.00 C ATOM 0 H ILE A 9 1.552 6.399 4.047 1.00 0.00 H new ATOM 0 HA ILE A 9 3.743 5.766 2.242 1.00 0.00 H new ATOM 0 HB ILE A 9 3.677 6.126 5.267 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.045 8.247 3.978 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.561 8.024 3.074 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.112 6.416 5.055 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.591 4.803 4.514 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.001 6.054 3.316 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.257 9.663 4.866 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.246 8.227 5.155 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.753 8.453 6.073 1.00 0.00 H new ATOM 131 N CYS A 10 4.279 3.388 2.890 1.00 0.00 N ATOM 132 CA CYS A 10 4.420 1.950 3.086 1.00 0.00 C ATOM 133 C CYS A 10 5.632 1.622 3.961 1.00 0.00 C ATOM 134 O CYS A 10 6.599 2.381 4.002 1.00 0.00 O ATOM 135 CB CYS A 10 4.539 1.244 1.735 1.00 0.00 C ATOM 136 SG CYS A 10 2.942 0.978 0.898 1.00 0.00 S ATOM 0 H CYS A 10 4.953 3.794 2.240 1.00 0.00 H new ATOM 0 HA CYS A 10 3.528 1.592 3.601 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.186 1.833 1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.026 0.280 1.881 1.00 0.00 H new ATOM 141 N PRO A 11 5.590 0.482 4.682 1.00 0.00 N ATOM 142 CA PRO A 11 6.682 0.052 5.569 1.00 0.00 C ATOM 143 C PRO A 11 7.901 -0.461 4.807 1.00 0.00 C ATOM 144 O PRO A 11 8.737 -1.170 5.371 1.00 0.00 O ATOM 145 CB PRO A 11 6.067 -1.098 6.376 1.00 0.00 C ATOM 146 CG PRO A 11 4.604 -1.072 6.077 1.00 0.00 C ATOM 147 CD PRO A 11 4.477 -0.476 4.709 1.00 0.00 C ATOM 0 HA PRO A 11 7.043 0.884 6.173 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.507 -2.054 6.091 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.250 -0.968 7.443 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.181 -2.076 6.107 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.065 -0.477 6.814 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.570 -1.229 3.927 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.514 0.015 4.567 1.00 0.00 H new ATOM 155 N ASP A 12 7.988 -0.108 3.528 1.00 0.00 N ATOM 156 CA ASP A 12 9.096 -0.531 2.672 1.00 0.00 C ATOM 157 C ASP A 12 9.025 -2.027 2.384 1.00 0.00 C ATOM 158 O ASP A 12 8.731 -2.829 3.272 1.00 0.00 O ATOM 159 CB ASP A 12 10.439 -0.186 3.311 1.00 0.00 C ATOM 160 CG ASP A 12 10.791 1.282 3.177 1.00 0.00 C ATOM 161 OD1 ASP A 12 10.925 1.758 2.031 1.00 0.00 O ATOM 162 OD2 ASP A 12 10.937 1.954 4.220 1.00 0.00 O ATOM 0 H ASP A 12 7.298 0.476 3.056 1.00 0.00 H new ATOM 0 HA ASP A 12 9.009 0.008 1.729 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.414 -0.454 4.367 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.222 -0.787 2.848 1.00 0.00 H new ATOM 167 N GLY A 13 9.292 -2.394 1.135 1.00 0.00 N ATOM 168 CA GLY A 13 9.250 -3.791 0.746 1.00 0.00 C ATOM 169 C GLY A 13 7.833 -4.285 0.539 1.00 0.00 C ATOM 170 O GLY A 13 7.568 -5.485 0.616 1.00 0.00 O ATOM 0 H GLY A 13 9.537 -1.748 0.385 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.819 -3.927 -0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.735 -4.395 1.513 1.00 0.00 H new ATOM 174 N THR A 14 6.921 -3.353 0.279 1.00 0.00 N ATOM 175 CA THR A 14 5.519 -3.690 0.064 1.00 0.00 C ATOM 176 C THR A 14 4.991 -3.059 -1.221 1.00 0.00 C ATOM 177 O THR A 14 5.690 -2.289 -1.879 1.00 0.00 O ATOM 178 CB THR A 14 4.646 -3.217 1.239 1.00 0.00 C ATOM 179 OG1 THR A 14 4.794 -1.804 1.417 1.00 0.00 O ATOM 180 CG2 THR A 14 5.025 -3.934 2.526 1.00 0.00 C ATOM 0 H THR A 14 7.129 -2.357 0.212 1.00 0.00 H new ATOM 0 HA THR A 14 5.464 -4.776 -0.015 1.00 0.00 H new ATOM 0 HB THR A 14 3.607 -3.452 1.006 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.719 -1.601 1.671 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.392 -3.580 3.340 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.886 -5.008 2.399 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.069 -3.729 2.763 1.00 0.00 H new ATOM 188 N THR A 15 3.749 -3.387 -1.567 1.00 0.00 N ATOM 189 CA THR A 15 3.121 -2.850 -2.768 1.00 0.00 C ATOM 190 C THR A 15 1.754 -2.253 -2.450 1.00 0.00 C ATOM 191 O THR A 15 1.096 -2.661 -1.492 1.00 0.00 O ATOM 192 CB THR A 15 2.961 -3.929 -3.857 1.00 0.00 C ATOM 193 OG1 THR A 15 2.359 -3.359 -5.025 1.00 0.00 O ATOM 194 CG2 THR A 15 2.108 -5.086 -3.357 1.00 0.00 C ATOM 0 H THR A 15 3.158 -4.023 -1.031 1.00 0.00 H new ATOM 0 HA THR A 15 3.779 -2.067 -3.145 1.00 0.00 H new ATOM 0 HB THR A 15 3.951 -4.310 -4.105 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.262 -4.050 -5.713 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.011 -5.833 -4.145 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.582 -5.537 -2.485 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.120 -4.717 -3.083 1.00 0.00 H new ATOM 202 N CYS A 16 1.337 -1.282 -3.258 1.00 0.00 N ATOM 203 CA CYS A 16 0.051 -0.622 -3.064 1.00 0.00 C ATOM 204 C CYS A 16 -1.103 -1.539 -3.455 1.00 0.00 C ATOM 205 O CYS A 16 -1.281 -1.864 -4.629 1.00 0.00 O ATOM 206 CB CYS A 16 -0.012 0.669 -3.883 1.00 0.00 C ATOM 207 SG CYS A 16 1.603 1.478 -4.122 1.00 0.00 S ATOM 0 H CYS A 16 1.872 -0.935 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.045 -0.381 -2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.443 0.447 -4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.687 1.368 -3.388 1.00 0.00 H new ATOM 212 N SER A 17 -1.885 -1.948 -2.462 1.00 0.00 N ATOM 213 CA SER A 17 -3.028 -2.824 -2.694 1.00 0.00 C ATOM 214 C SER A 17 -4.291 -2.236 -2.074 1.00 0.00 C ATOM 215 O SER A 17 -4.265 -1.730 -0.951 1.00 0.00 O ATOM 216 CB SER A 17 -2.762 -4.213 -2.113 1.00 0.00 C ATOM 217 OG SER A 17 -1.418 -4.337 -1.677 1.00 0.00 O ATOM 0 H SER A 17 -1.748 -1.686 -1.486 1.00 0.00 H new ATOM 0 HA SER A 17 -3.175 -2.912 -3.770 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.437 -4.396 -1.277 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.975 -4.972 -2.866 1.00 0.00 H new ATOM 0 HG SER A 17 -1.402 -4.535 -0.717 1.00 0.00 H new ATOM 223 N LEU A 18 -5.394 -2.303 -2.812 1.00 0.00 N ATOM 224 CA LEU A 18 -6.665 -1.775 -2.332 1.00 0.00 C ATOM 225 C LEU A 18 -7.468 -2.851 -1.610 1.00 0.00 C ATOM 226 O LEU A 18 -7.355 -4.038 -1.917 1.00 0.00 O ATOM 227 CB LEU A 18 -7.481 -1.204 -3.494 1.00 0.00 C ATOM 228 CG LEU A 18 -7.380 0.313 -3.677 1.00 0.00 C ATOM 229 CD1 LEU A 18 -8.169 0.756 -4.899 1.00 0.00 C ATOM 230 CD2 LEU A 18 -7.876 1.038 -2.434 1.00 0.00 C ATOM 0 H LEU A 18 -5.433 -2.717 -3.743 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.449 -0.975 -1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.158 -1.688 -4.416 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.528 -1.467 -3.346 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.332 0.570 -3.830 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.086 1.837 -5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.770 0.265 -5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.217 0.484 -4.774 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.796 2.115 -2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.917 0.774 -2.250 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.270 0.745 -1.576 1.00 0.00 H new ATOM 242 N SER A 19 -8.275 -2.423 -0.646 1.00 0.00 N ATOM 243 CA SER A 19 -9.100 -3.341 0.131 1.00 0.00 C ATOM 244 C SER A 19 -10.499 -3.459 -0.475 1.00 0.00 C ATOM 245 O SER A 19 -10.915 -2.602 -1.255 1.00 0.00 O ATOM 246 CB SER A 19 -9.191 -2.857 1.580 1.00 0.00 C ATOM 247 OG SER A 19 -10.379 -2.116 1.799 1.00 0.00 O ATOM 0 H SER A 19 -8.376 -1.443 -0.383 1.00 0.00 H new ATOM 0 HA SER A 19 -8.636 -4.327 0.111 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.164 -3.713 2.254 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.325 -2.238 1.815 1.00 0.00 H new ATOM 0 HG SER A 19 -10.847 -2.473 2.583 1.00 0.00 H new ATOM 253 N PRO A 20 -11.249 -4.526 -0.128 1.00 0.00 N ATOM 254 CA PRO A 20 -12.607 -4.741 -0.648 1.00 0.00 C ATOM 255 C PRO A 20 -13.530 -3.556 -0.379 1.00 0.00 C ATOM 256 O PRO A 20 -14.614 -3.459 -0.956 1.00 0.00 O ATOM 257 CB PRO A 20 -13.094 -5.976 0.118 1.00 0.00 C ATOM 258 CG PRO A 20 -11.851 -6.684 0.527 1.00 0.00 C ATOM 259 CD PRO A 20 -10.838 -5.607 0.791 1.00 0.00 C ATOM 0 HA PRO A 20 -12.608 -4.864 -1.731 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.692 -5.694 0.985 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.721 -6.609 -0.510 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.020 -7.289 1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.509 -7.359 -0.257 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.858 -5.281 1.831 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.824 -5.948 0.584 1.00 0.00 H new ATOM 267 N TYR A 21 -13.097 -2.660 0.502 1.00 0.00 N ATOM 268 CA TYR A 21 -13.888 -1.484 0.852 1.00 0.00 C ATOM 269 C TYR A 21 -13.345 -0.238 0.158 1.00 0.00 C ATOM 270 O TYR A 21 -14.062 0.747 -0.020 1.00 0.00 O ATOM 271 CB TYR A 21 -13.899 -1.278 2.372 1.00 0.00 C ATOM 272 CG TYR A 21 -13.564 -2.526 3.165 1.00 0.00 C ATOM 273 CD1 TYR A 21 -14.291 -3.700 2.998 1.00 0.00 C ATOM 274 CD2 TYR A 21 -12.516 -2.529 4.078 1.00 0.00 C ATOM 275 CE1 TYR A 21 -13.984 -4.838 3.717 1.00 0.00 C ATOM 276 CE2 TYR A 21 -12.204 -3.665 4.801 1.00 0.00 C ATOM 277 CZ TYR A 21 -12.940 -4.816 4.617 1.00 0.00 C ATOM 278 OH TYR A 21 -12.630 -5.948 5.335 1.00 0.00 O ATOM 0 H TYR A 21 -12.202 -2.725 0.987 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.910 -1.651 0.512 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -13.185 -0.495 2.628 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.884 -0.922 2.673 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.110 -3.722 2.294 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.936 -1.630 4.225 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.559 -5.741 3.575 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.387 -3.651 5.507 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.868 -5.764 5.923 1.00 0.00 H new ATOM 288 N GLY A 22 -12.075 -0.292 -0.235 1.00 0.00 N ATOM 289 CA GLY A 22 -11.455 0.835 -0.909 1.00 0.00 C ATOM 290 C GLY A 22 -10.361 1.479 -0.082 1.00 0.00 C ATOM 291 O GLY A 22 -10.099 2.675 -0.213 1.00 0.00 O ATOM 0 H GLY A 22 -11.464 -1.097 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.038 0.501 -1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.217 1.580 -1.140 1.00 0.00 H new ATOM 295 N VAL A 23 -9.719 0.685 0.770 1.00 0.00 N ATOM 296 CA VAL A 23 -8.646 1.186 1.617 1.00 0.00 C ATOM 297 C VAL A 23 -7.283 0.899 0.997 1.00 0.00 C ATOM 298 O VAL A 23 -7.061 -0.171 0.430 1.00 0.00 O ATOM 299 CB VAL A 23 -8.704 0.567 3.026 1.00 0.00 C ATOM 300 CG1 VAL A 23 -7.617 1.151 3.917 1.00 0.00 C ATOM 301 CG2 VAL A 23 -10.077 0.782 3.641 1.00 0.00 C ATOM 0 H VAL A 23 -9.924 -0.307 0.891 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.784 2.264 1.702 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.529 -0.505 2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.677 0.700 4.907 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.639 0.943 3.482 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.755 2.229 4.001 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.103 0.339 4.637 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.280 1.850 3.714 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.834 0.311 3.014 1.00 0.00 H new ATOM 311 N TRP A 24 -6.377 1.863 1.104 1.00 0.00 N ATOM 312 CA TRP A 24 -5.038 1.718 0.548 1.00 0.00 C ATOM 313 C TRP A 24 -4.063 1.175 1.588 1.00 0.00 C ATOM 314 O TRP A 24 -3.608 1.907 2.468 1.00 0.00 O ATOM 315 CB TRP A 24 -4.539 3.063 0.017 1.00 0.00 C ATOM 316 CG TRP A 24 -5.064 3.393 -1.346 1.00 0.00 C ATOM 317 CD1 TRP A 24 -5.982 4.354 -1.660 1.00 0.00 C ATOM 318 CD2 TRP A 24 -4.705 2.760 -2.579 1.00 0.00 C ATOM 319 NE1 TRP A 24 -6.214 4.358 -3.015 1.00 0.00 N ATOM 320 CE2 TRP A 24 -5.442 3.389 -3.600 1.00 0.00 C ATOM 321 CE3 TRP A 24 -3.831 1.724 -2.918 1.00 0.00 C ATOM 322 CZ2 TRP A 24 -5.330 3.014 -4.937 1.00 0.00 C ATOM 323 CZ3 TRP A 24 -3.721 1.353 -4.245 1.00 0.00 C ATOM 324 CH2 TRP A 24 -4.466 1.997 -5.240 1.00 0.00 C ATOM 0 H TRP A 24 -6.545 2.754 1.571 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.091 1.004 -0.274 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -4.830 3.851 0.712 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -3.449 3.052 -0.014 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.456 5.014 -0.948 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.856 4.981 -3.505 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.252 1.222 -2.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.904 3.508 -5.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.049 0.553 -4.519 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.357 1.685 -6.268 1.00 0.00 H new ATOM 335 N TYR A 25 -3.737 -0.110 1.473 1.00 0.00 N ATOM 336 CA TYR A 25 -2.806 -0.748 2.395 1.00 0.00 C ATOM 337 C TYR A 25 -1.595 -1.285 1.638 1.00 0.00 C ATOM 338 O TYR A 25 -1.598 -1.336 0.409 1.00 0.00 O ATOM 339 CB TYR A 25 -3.497 -1.875 3.170 1.00 0.00 C ATOM 340 CG TYR A 25 -3.990 -3.013 2.303 1.00 0.00 C ATOM 341 CD1 TYR A 25 -5.262 -2.989 1.746 1.00 0.00 C ATOM 342 CD2 TYR A 25 -3.183 -4.115 2.049 1.00 0.00 C ATOM 343 CE1 TYR A 25 -5.716 -4.032 0.960 1.00 0.00 C ATOM 344 CE2 TYR A 25 -3.629 -5.160 1.263 1.00 0.00 C ATOM 345 CZ TYR A 25 -4.896 -5.114 0.721 1.00 0.00 C ATOM 346 OH TYR A 25 -5.344 -6.154 -0.061 1.00 0.00 O ATOM 0 H TYR A 25 -4.105 -0.728 0.750 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.465 -0.001 3.112 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.801 -2.272 3.910 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.342 -1.459 3.718 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.907 -2.142 1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.191 -4.155 2.473 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.708 -3.999 0.535 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.988 -6.009 1.074 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.644 -6.836 -0.131 1.00 0.00 H new ATOM 356 N CYS A 26 -0.559 -1.676 2.372 1.00 0.00 N ATOM 357 CA CYS A 26 0.656 -2.196 1.753 1.00 0.00 C ATOM 358 C CYS A 26 0.788 -3.700 1.962 1.00 0.00 C ATOM 359 O CYS A 26 0.526 -4.213 3.050 1.00 0.00 O ATOM 360 CB CYS A 26 1.885 -1.482 2.316 1.00 0.00 C ATOM 361 SG CYS A 26 1.723 0.330 2.387 1.00 0.00 S ATOM 0 H CYS A 26 -0.535 -1.643 3.391 1.00 0.00 H new ATOM 0 HA CYS A 26 0.589 -2.008 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.083 -1.858 3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.751 -1.735 1.705 1.00 0.00 H new ATOM 366 N SER A 27 1.204 -4.400 0.910 1.00 0.00 N ATOM 367 CA SER A 27 1.381 -5.847 0.971 1.00 0.00 C ATOM 368 C SER A 27 2.793 -6.238 0.531 1.00 0.00 C ATOM 369 O SER A 27 3.188 -5.976 -0.605 1.00 0.00 O ATOM 370 CB SER A 27 0.347 -6.549 0.088 1.00 0.00 C ATOM 371 OG SER A 27 -0.901 -6.658 0.751 1.00 0.00 O ATOM 0 H SER A 27 1.425 -3.987 0.004 1.00 0.00 H new ATOM 0 HA SER A 27 1.237 -6.163 2.004 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.221 -5.994 -0.841 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.708 -7.542 -0.180 1.00 0.00 H new ATOM 0 HG SER A 27 -1.201 -5.768 1.032 1.00 0.00 H new ATOM 377 N PRO A 28 3.580 -6.869 1.426 1.00 0.00 N ATOM 378 CA PRO A 28 4.952 -7.288 1.115 1.00 0.00 C ATOM 379 C PRO A 28 4.998 -8.369 0.039 1.00 0.00 C ATOM 380 O PRO A 28 4.226 -9.327 0.078 1.00 0.00 O ATOM 381 CB PRO A 28 5.483 -7.840 2.447 1.00 0.00 C ATOM 382 CG PRO A 28 4.530 -7.357 3.488 1.00 0.00 C ATOM 383 CD PRO A 28 3.202 -7.220 2.804 1.00 0.00 C ATOM 0 HA PRO A 28 5.543 -6.461 0.720 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.527 -8.929 2.431 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.494 -7.483 2.645 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.470 -8.061 4.318 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.856 -6.403 3.902 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.629 -8.147 2.843 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.588 -6.446 3.265 1.00 0.00 H new ATOM 391 N PHE A 29 5.908 -8.211 -0.919 1.00 0.00 N ATOM 392 CA PHE A 29 6.050 -9.179 -2.002 1.00 0.00 C ATOM 393 C PHE A 29 7.440 -9.808 -1.996 1.00 0.00 C ATOM 394 O PHE A 29 8.344 -9.333 -1.307 1.00 0.00 O ATOM 395 CB PHE A 29 5.783 -8.517 -3.357 1.00 0.00 C ATOM 396 CG PHE A 29 6.548 -7.241 -3.574 1.00 0.00 C ATOM 397 CD1 PHE A 29 7.845 -7.268 -4.061 1.00 0.00 C ATOM 398 CD2 PHE A 29 5.966 -6.015 -3.296 1.00 0.00 C ATOM 399 CE1 PHE A 29 8.548 -6.096 -4.265 1.00 0.00 C ATOM 400 CE2 PHE A 29 6.664 -4.840 -3.498 1.00 0.00 C ATOM 401 CZ PHE A 29 7.957 -4.880 -3.983 1.00 0.00 C ATOM 0 H PHE A 29 6.556 -7.425 -0.967 1.00 0.00 H new ATOM 0 HA PHE A 29 5.313 -9.966 -1.842 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.037 -9.220 -4.150 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.717 -8.309 -3.445 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.312 -8.216 -4.284 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.955 -5.977 -2.917 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.559 -6.131 -4.645 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.199 -3.891 -3.277 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.504 -3.963 -4.141 1.00 0.00 H new