USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 -94:sc= 2.07 USER MOD Set 1.2: A 25 TYR OH : rot -62:sc= 1.25 USER MOD Set 1.3: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ 140:sc= -1.71! (180deg=-2.76!) USER MOD Single : A 3 HIS : no HD1:sc= -0.866 X(o=-0.87,f=-1.1) USER MOD Single : A 8 THR OG1 : rot -140:sc= -0.265 USER MOD Single : A 14 THR OG1 : rot 110:sc= -0.0849 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 128:sc= 1.19 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.552 5.966 2.127 1.00 0.00 N ATOM 2 CA VAL A 1 8.309 5.172 1.893 1.00 0.00 C ATOM 3 C VAL A 1 8.016 5.071 0.393 1.00 0.00 C ATOM 4 O VAL A 1 8.541 5.824 -0.403 1.00 0.00 O ATOM 5 CB VAL A 1 7.202 5.954 2.599 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.462 5.960 4.106 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.185 7.394 2.079 1.00 0.00 C ATOM 0 H1 VAL A 1 9.419 6.583 2.954 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.349 5.321 2.301 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.755 6.548 1.289 1.00 0.00 H new ATOM 0 HA VAL A 1 8.396 4.153 2.269 1.00 0.00 H new ATOM 0 HB VAL A 1 6.240 5.483 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.672 6.518 4.609 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.475 4.935 4.477 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.424 6.431 4.307 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.396 7.953 2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.147 7.865 2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.000 7.391 1.005 1.00 0.00 H new ATOM 19 N ILE A 2 7.174 4.151 0.003 1.00 0.00 N ATOM 20 CA ILE A 2 6.842 4.013 -1.443 1.00 0.00 C ATOM 21 C ILE A 2 5.591 4.828 -1.778 1.00 0.00 C ATOM 22 O ILE A 2 4.665 4.912 -0.996 1.00 0.00 O ATOM 23 CB ILE A 2 6.575 2.520 -1.650 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.785 1.713 -1.170 1.00 0.00 C ATOM 25 CG2 ILE A 2 6.341 2.248 -3.138 1.00 0.00 C ATOM 26 CD1 ILE A 2 9.012 2.086 -2.003 1.00 0.00 C ATOM 0 H ILE A 2 6.703 3.491 0.622 1.00 0.00 H new ATOM 0 HA ILE A 2 7.644 4.378 -2.085 1.00 0.00 H new ATOM 0 HB ILE A 2 5.693 2.226 -1.081 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.974 1.914 -0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.582 0.646 -1.260 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.151 1.185 -3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.481 2.823 -3.482 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.224 2.542 -3.705 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.873 1.511 -1.661 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.821 1.863 -3.053 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.218 3.150 -1.890 1.00 0.00 H new ATOM 38 N HIS A 3 5.556 5.426 -2.936 1.00 0.00 N ATOM 39 CA HIS A 3 4.363 6.231 -3.322 1.00 0.00 C ATOM 40 C HIS A 3 3.774 5.704 -4.631 1.00 0.00 C ATOM 41 O HIS A 3 4.358 5.845 -5.688 1.00 0.00 O ATOM 42 CB HIS A 3 4.886 7.654 -3.502 1.00 0.00 C ATOM 43 CG HIS A 3 4.642 8.439 -2.242 1.00 0.00 C ATOM 44 ND1 HIS A 3 3.388 8.922 -1.903 1.00 0.00 N ATOM 45 CD2 HIS A 3 5.481 8.829 -1.229 1.00 0.00 C ATOM 46 CE1 HIS A 3 3.507 9.570 -0.728 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.763 9.542 -0.274 1.00 0.00 N ATOM 0 H HIS A 3 6.301 5.392 -3.632 1.00 0.00 H new ATOM 0 HA HIS A 3 3.571 6.182 -2.575 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.951 7.635 -3.731 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.387 8.133 -4.344 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.538 8.615 -1.180 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.688 10.053 -0.216 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.119 9.955 0.588 1.00 0.00 H new ATOM 55 N CYS A 4 2.627 5.091 -4.567 1.00 0.00 N ATOM 56 CA CYS A 4 2.000 4.543 -5.807 1.00 0.00 C ATOM 57 C CYS A 4 0.474 4.580 -5.689 1.00 0.00 C ATOM 58 O CYS A 4 -0.229 3.846 -6.356 1.00 0.00 O ATOM 59 CB CYS A 4 2.499 3.089 -5.913 1.00 0.00 C ATOM 60 SG CYS A 4 2.708 2.371 -4.256 1.00 0.00 S ATOM 0 H CYS A 4 2.093 4.944 -3.710 1.00 0.00 H new ATOM 0 HA CYS A 4 2.266 5.125 -6.690 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.788 2.495 -6.487 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.447 3.061 -6.451 1.00 0.00 H new ATOM 65 N ASP A 5 -0.045 5.434 -4.849 1.00 0.00 N ATOM 66 CA ASP A 5 -1.526 5.522 -4.693 1.00 0.00 C ATOM 67 C ASP A 5 -1.963 6.987 -4.621 1.00 0.00 C ATOM 68 O ASP A 5 -1.209 7.887 -4.933 1.00 0.00 O ATOM 69 CB ASP A 5 -1.827 4.809 -3.374 1.00 0.00 C ATOM 70 CG ASP A 5 -1.848 3.296 -3.604 1.00 0.00 C ATOM 71 OD1 ASP A 5 -1.890 2.893 -4.754 1.00 0.00 O ATOM 72 OD2 ASP A 5 -1.821 2.567 -2.626 1.00 0.00 O ATOM 0 H ASP A 5 0.492 6.074 -4.264 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.058 5.072 -5.531 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.072 5.064 -2.630 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.788 5.141 -2.980 1.00 0.00 H new ATOM 77 N ALA A 6 -3.177 7.233 -4.212 1.00 0.00 N ATOM 78 CA ALA A 6 -3.659 8.640 -4.119 1.00 0.00 C ATOM 79 C ALA A 6 -2.980 9.357 -2.950 1.00 0.00 C ATOM 80 O ALA A 6 -2.308 10.354 -3.126 1.00 0.00 O ATOM 81 CB ALA A 6 -5.163 8.525 -3.874 1.00 0.00 C ATOM 0 H ALA A 6 -3.855 6.522 -3.939 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.433 9.214 -5.017 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.596 9.522 -3.793 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.627 7.994 -4.705 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.340 7.977 -2.949 1.00 0.00 H new ATOM 87 N ALA A 7 -3.148 8.856 -1.758 1.00 0.00 N ATOM 88 CA ALA A 7 -2.511 9.507 -0.578 1.00 0.00 C ATOM 89 C ALA A 7 -1.891 8.452 0.338 1.00 0.00 C ATOM 90 O ALA A 7 -0.768 8.584 0.784 1.00 0.00 O ATOM 91 CB ALA A 7 -3.653 10.229 0.136 1.00 0.00 C ATOM 0 H ALA A 7 -3.699 8.023 -1.549 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.710 10.189 -0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.267 10.736 1.020 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.098 10.962 -0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.411 9.505 0.435 1.00 0.00 H new ATOM 97 N THR A 8 -2.612 7.402 0.623 1.00 0.00 N ATOM 98 CA THR A 8 -2.061 6.339 1.510 1.00 0.00 C ATOM 99 C THR A 8 -0.624 6.004 1.100 1.00 0.00 C ATOM 100 O THR A 8 -0.382 5.459 0.041 1.00 0.00 O ATOM 101 CB THR A 8 -2.976 5.132 1.295 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.251 5.391 1.875 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.358 3.899 1.955 1.00 0.00 C ATOM 0 H THR A 8 -3.558 7.235 0.280 1.00 0.00 H new ATOM 0 HA THR A 8 -2.030 6.646 2.556 1.00 0.00 H new ATOM 0 HB THR A 8 -3.093 4.953 0.226 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.582 4.579 2.312 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.010 3.039 1.802 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.383 3.699 1.511 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.240 4.079 3.024 1.00 0.00 H new ATOM 111 N ILE A 9 0.330 6.328 1.929 1.00 0.00 N ATOM 112 CA ILE A 9 1.749 6.030 1.585 1.00 0.00 C ATOM 113 C ILE A 9 2.107 4.602 2.005 1.00 0.00 C ATOM 114 O ILE A 9 1.376 3.956 2.728 1.00 0.00 O ATOM 115 CB ILE A 9 2.572 7.045 2.379 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.942 8.434 2.242 1.00 0.00 C ATOM 117 CG2 ILE A 9 4.001 7.080 1.837 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.802 9.459 2.983 1.00 0.00 C ATOM 0 H ILE A 9 0.188 6.786 2.829 1.00 0.00 H new ATOM 0 HA ILE A 9 1.937 6.102 0.514 1.00 0.00 H new ATOM 0 HB ILE A 9 2.588 6.755 3.430 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.860 8.705 1.190 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.931 8.429 2.650 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.587 7.804 2.403 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.451 6.092 1.935 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.985 7.369 0.786 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.354 10.448 2.886 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.862 9.190 4.038 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.804 9.471 2.554 1.00 0.00 H new ATOM 130 N CYS A 10 3.225 4.104 1.554 1.00 0.00 N ATOM 131 CA CYS A 10 3.625 2.716 1.924 1.00 0.00 C ATOM 132 C CYS A 10 5.065 2.698 2.442 1.00 0.00 C ATOM 133 O CYS A 10 5.917 3.399 1.933 1.00 0.00 O ATOM 134 CB CYS A 10 3.517 1.918 0.625 1.00 0.00 C ATOM 135 SG CYS A 10 1.783 1.514 0.306 1.00 0.00 S ATOM 0 H CYS A 10 3.879 4.597 0.946 1.00 0.00 H new ATOM 0 HA CYS A 10 2.999 2.303 2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.925 2.496 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.107 1.004 0.697 1.00 0.00 H new ATOM 140 N PRO A 11 5.289 1.886 3.438 1.00 0.00 N ATOM 141 CA PRO A 11 6.636 1.765 4.028 1.00 0.00 C ATOM 142 C PRO A 11 7.554 0.967 3.096 1.00 0.00 C ATOM 143 O PRO A 11 7.237 0.736 1.946 1.00 0.00 O ATOM 144 CB PRO A 11 6.398 1.010 5.329 1.00 0.00 C ATOM 145 CG PRO A 11 5.126 0.244 5.111 1.00 0.00 C ATOM 146 CD PRO A 11 4.309 1.017 4.099 1.00 0.00 C ATOM 0 HA PRO A 11 7.121 2.728 4.187 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.228 0.340 5.553 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.306 1.696 6.171 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.339 -0.761 4.747 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.577 0.135 6.046 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.822 0.351 3.387 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.522 1.597 4.581 1.00 0.00 H new ATOM 154 N ASP A 12 8.687 0.544 3.583 1.00 0.00 N ATOM 155 CA ASP A 12 9.621 -0.237 2.722 1.00 0.00 C ATOM 156 C ASP A 12 9.351 -1.738 2.868 1.00 0.00 C ATOM 157 O ASP A 12 8.947 -2.207 3.913 1.00 0.00 O ATOM 158 CB ASP A 12 11.016 0.108 3.243 1.00 0.00 C ATOM 159 CG ASP A 12 11.275 1.603 3.053 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.492 2.389 3.562 1.00 0.00 O ATOM 161 OD2 ASP A 12 12.250 1.937 2.401 1.00 0.00 O ATOM 0 H ASP A 12 9.007 0.704 4.538 1.00 0.00 H new ATOM 0 HA ASP A 12 9.506 0.003 1.665 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.097 -0.155 4.298 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.769 -0.473 2.710 1.00 0.00 H new ATOM 166 N GLY A 13 9.575 -2.494 1.829 1.00 0.00 N ATOM 167 CA GLY A 13 9.334 -3.962 1.910 1.00 0.00 C ATOM 168 C GLY A 13 7.856 -4.260 1.647 1.00 0.00 C ATOM 169 O GLY A 13 7.428 -5.396 1.682 1.00 0.00 O ATOM 0 H GLY A 13 9.914 -2.159 0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.955 -4.482 1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.620 -4.333 2.894 1.00 0.00 H new ATOM 173 N THR A 14 7.071 -3.251 1.386 1.00 0.00 N ATOM 174 CA THR A 14 5.621 -3.486 1.122 1.00 0.00 C ATOM 175 C THR A 14 5.259 -3.046 -0.300 1.00 0.00 C ATOM 176 O THR A 14 6.046 -2.427 -0.988 1.00 0.00 O ATOM 177 CB THR A 14 4.886 -2.629 2.153 1.00 0.00 C ATOM 178 OG1 THR A 14 5.617 -1.431 2.378 1.00 0.00 O ATOM 179 CG2 THR A 14 4.760 -3.406 3.466 1.00 0.00 C ATOM 0 H THR A 14 7.369 -2.276 1.344 1.00 0.00 H new ATOM 0 HA THR A 14 5.354 -4.540 1.203 1.00 0.00 H new ATOM 0 HB THR A 14 3.891 -2.384 1.781 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.126 -0.672 1.998 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.236 -2.795 4.201 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.200 -4.325 3.293 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.754 -3.652 3.840 1.00 0.00 H new ATOM 187 N THR A 15 4.075 -3.366 -0.749 1.00 0.00 N ATOM 188 CA THR A 15 3.670 -2.970 -2.129 1.00 0.00 C ATOM 189 C THR A 15 2.255 -2.381 -2.125 1.00 0.00 C ATOM 190 O THR A 15 1.396 -2.805 -1.379 1.00 0.00 O ATOM 191 CB THR A 15 3.706 -4.269 -2.936 1.00 0.00 C ATOM 192 OG1 THR A 15 3.533 -3.973 -4.316 1.00 0.00 O ATOM 193 CG2 THR A 15 2.585 -5.194 -2.467 1.00 0.00 C ATOM 0 H THR A 15 3.372 -3.883 -0.221 1.00 0.00 H new ATOM 0 HA THR A 15 4.326 -2.207 -2.547 1.00 0.00 H new ATOM 0 HB THR A 15 4.667 -4.762 -2.788 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.558 -4.804 -4.834 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.612 -6.119 -3.043 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.719 -5.421 -1.409 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.623 -4.703 -2.614 1.00 0.00 H new ATOM 201 N CYS A 16 2.009 -1.406 -2.959 1.00 0.00 N ATOM 202 CA CYS A 16 0.652 -0.788 -3.007 1.00 0.00 C ATOM 203 C CYS A 16 -0.420 -1.867 -3.184 1.00 0.00 C ATOM 204 O CYS A 16 -0.244 -2.814 -3.925 1.00 0.00 O ATOM 205 CB CYS A 16 0.683 0.129 -4.230 1.00 0.00 C ATOM 206 SG CYS A 16 0.839 1.851 -3.695 1.00 0.00 S ATOM 0 H CYS A 16 2.689 -1.011 -3.609 1.00 0.00 H new ATOM 0 HA CYS A 16 0.413 -0.249 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.519 -0.139 -4.876 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.227 0.001 -4.816 1.00 0.00 H new ATOM 211 N SER A 17 -1.532 -1.727 -2.517 1.00 0.00 N ATOM 212 CA SER A 17 -2.617 -2.743 -2.658 1.00 0.00 C ATOM 213 C SER A 17 -3.956 -2.154 -2.206 1.00 0.00 C ATOM 214 O SER A 17 -4.091 -1.673 -1.097 1.00 0.00 O ATOM 215 CB SER A 17 -2.204 -3.894 -1.745 1.00 0.00 C ATOM 216 OG SER A 17 -3.005 -5.033 -2.036 1.00 0.00 O ATOM 0 H SER A 17 -1.738 -0.956 -1.882 1.00 0.00 H new ATOM 0 HA SER A 17 -2.745 -3.068 -3.690 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.150 -4.129 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.325 -3.607 -0.701 1.00 0.00 H new ATOM 0 HG SER A 17 -3.778 -5.052 -1.434 1.00 0.00 H new ATOM 222 N LEU A 18 -4.946 -2.186 -3.054 1.00 0.00 N ATOM 223 CA LEU A 18 -6.273 -1.626 -2.670 1.00 0.00 C ATOM 224 C LEU A 18 -7.233 -2.750 -2.276 1.00 0.00 C ATOM 225 O LEU A 18 -7.568 -3.603 -3.074 1.00 0.00 O ATOM 226 CB LEU A 18 -6.782 -0.910 -3.924 1.00 0.00 C ATOM 227 CG LEU A 18 -7.481 0.402 -3.532 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.441 0.816 -4.647 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.270 0.205 -2.232 1.00 0.00 C ATOM 0 H LEU A 18 -4.894 -2.575 -3.995 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.200 -0.955 -1.814 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.950 -0.702 -4.597 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.476 -1.554 -4.464 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.730 1.178 -3.383 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.938 1.746 -4.372 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.883 0.962 -5.572 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.187 0.035 -4.793 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.763 1.139 -1.960 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.020 -0.573 -2.376 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.589 -0.091 -1.434 1.00 0.00 H new ATOM 241 N SER A 19 -7.686 -2.752 -1.055 1.00 0.00 N ATOM 242 CA SER A 19 -8.629 -3.812 -0.610 1.00 0.00 C ATOM 243 C SER A 19 -9.857 -3.842 -1.523 1.00 0.00 C ATOM 244 O SER A 19 -10.131 -2.891 -2.230 1.00 0.00 O ATOM 245 CB SER A 19 -9.028 -3.406 0.806 1.00 0.00 C ATOM 246 OG SER A 19 -10.300 -2.772 0.773 1.00 0.00 O ATOM 0 H SER A 19 -7.443 -2.062 -0.344 1.00 0.00 H new ATOM 0 HA SER A 19 -8.184 -4.806 -0.643 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.063 -4.283 1.452 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.283 -2.730 1.226 1.00 0.00 H new ATOM 0 HG SER A 19 -10.897 -3.204 1.419 1.00 0.00 H new ATOM 252 N PRO A 20 -10.564 -4.936 -1.466 1.00 0.00 N ATOM 253 CA PRO A 20 -11.778 -5.093 -2.293 1.00 0.00 C ATOM 254 C PRO A 20 -12.877 -4.158 -1.795 1.00 0.00 C ATOM 255 O PRO A 20 -13.914 -4.015 -2.411 1.00 0.00 O ATOM 256 CB PRO A 20 -12.168 -6.554 -2.095 1.00 0.00 C ATOM 257 CG PRO A 20 -11.553 -6.944 -0.787 1.00 0.00 C ATOM 258 CD PRO A 20 -10.308 -6.105 -0.625 1.00 0.00 C ATOM 0 HA PRO A 20 -11.619 -4.846 -3.343 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.251 -6.674 -2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.794 -7.176 -2.908 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.247 -6.769 0.035 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.308 -8.006 -0.776 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.149 -5.822 0.416 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.417 -6.644 -0.949 1.00 0.00 H new ATOM 266 N TYR A 21 -12.646 -3.503 -0.691 1.00 0.00 N ATOM 267 CA TYR A 21 -13.663 -2.557 -0.158 1.00 0.00 C ATOM 268 C TYR A 21 -13.273 -1.121 -0.522 1.00 0.00 C ATOM 269 O TYR A 21 -14.009 -0.185 -0.278 1.00 0.00 O ATOM 270 CB TYR A 21 -13.637 -2.742 1.365 1.00 0.00 C ATOM 271 CG TYR A 21 -13.397 -4.197 1.712 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.226 -5.193 1.179 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.352 -4.545 2.576 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.009 -6.536 1.513 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.133 -5.887 2.906 1.00 0.00 C ATOM 276 CZ TYR A 21 -12.962 -6.882 2.375 1.00 0.00 C ATOM 277 OH TYR A 21 -12.747 -8.206 2.705 1.00 0.00 O ATOM 0 H TYR A 21 -11.795 -3.583 -0.135 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.655 -2.745 -0.570 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.853 -2.123 1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.582 -2.409 1.795 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.032 -4.925 0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.714 -3.777 2.988 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.649 -7.304 1.105 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.325 -6.155 3.570 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.980 -8.272 3.312 1.00 0.00 H new ATOM 287 N GLY A 22 -12.113 -0.941 -1.100 1.00 0.00 N ATOM 288 CA GLY A 22 -11.671 0.432 -1.473 1.00 0.00 C ATOM 289 C GLY A 22 -10.710 0.962 -0.406 1.00 0.00 C ATOM 290 O GLY A 22 -10.461 2.148 -0.314 1.00 0.00 O ATOM 0 H GLY A 22 -11.455 -1.686 -1.329 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.180 0.416 -2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.534 1.092 -1.562 1.00 0.00 H new ATOM 294 N VAL A 23 -10.168 0.091 0.402 1.00 0.00 N ATOM 295 CA VAL A 23 -9.224 0.545 1.464 1.00 0.00 C ATOM 296 C VAL A 23 -7.787 0.548 0.932 1.00 0.00 C ATOM 297 O VAL A 23 -7.238 -0.483 0.600 1.00 0.00 O ATOM 298 CB VAL A 23 -9.374 -0.479 2.587 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.300 -0.236 3.648 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.758 -0.338 3.223 1.00 0.00 C ATOM 0 H VAL A 23 -10.338 -0.914 0.373 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.439 1.559 1.801 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.260 -1.483 2.179 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.408 -0.967 4.449 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.313 -0.336 3.196 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.412 0.768 4.056 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.866 -1.069 4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.871 0.667 3.630 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.525 -0.512 2.468 1.00 0.00 H new ATOM 310 N TRP A 24 -7.179 1.699 0.846 1.00 0.00 N ATOM 311 CA TRP A 24 -5.778 1.766 0.335 1.00 0.00 C ATOM 312 C TRP A 24 -4.799 1.243 1.392 1.00 0.00 C ATOM 313 O TRP A 24 -4.783 1.703 2.516 1.00 0.00 O ATOM 314 CB TRP A 24 -5.530 3.251 0.067 1.00 0.00 C ATOM 315 CG TRP A 24 -5.555 3.505 -1.407 1.00 0.00 C ATOM 316 CD1 TRP A 24 -6.114 4.585 -1.998 1.00 0.00 C ATOM 317 CD2 TRP A 24 -5.007 2.687 -2.482 1.00 0.00 C ATOM 318 NE1 TRP A 24 -5.946 4.482 -3.368 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.270 3.329 -3.715 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.315 1.461 -2.507 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -4.862 2.779 -4.928 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -3.901 0.903 -3.732 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.176 1.564 -4.939 1.00 0.00 C ATOM 0 H TRP A 24 -7.590 2.596 1.107 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.635 1.157 -0.557 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.292 3.853 0.563 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.567 3.550 0.482 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.610 5.395 -1.485 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.281 5.173 -4.039 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.101 0.946 -1.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.076 3.290 -5.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.370 -0.037 -3.743 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.857 1.132 -5.876 1.00 0.00 H new ATOM 334 N TYR A 25 -3.981 0.287 1.039 1.00 0.00 N ATOM 335 CA TYR A 25 -3.003 -0.256 2.026 1.00 0.00 C ATOM 336 C TYR A 25 -1.791 -0.850 1.301 1.00 0.00 C ATOM 337 O TYR A 25 -1.753 -0.925 0.089 1.00 0.00 O ATOM 338 CB TYR A 25 -3.769 -1.344 2.792 1.00 0.00 C ATOM 339 CG TYR A 25 -3.782 -2.629 1.994 1.00 0.00 C ATOM 340 CD1 TYR A 25 -2.713 -3.526 2.098 1.00 0.00 C ATOM 341 CD2 TYR A 25 -4.864 -2.925 1.155 1.00 0.00 C ATOM 342 CE1 TYR A 25 -2.725 -4.719 1.367 1.00 0.00 C ATOM 343 CE2 TYR A 25 -4.876 -4.119 0.423 1.00 0.00 C ATOM 344 CZ TYR A 25 -3.806 -5.016 0.529 1.00 0.00 C ATOM 345 OH TYR A 25 -3.819 -6.193 -0.190 1.00 0.00 O ATOM 0 H TYR A 25 -3.948 -0.140 0.113 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.621 0.515 2.695 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.302 -1.514 3.762 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.790 -1.015 2.983 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.878 -3.297 2.743 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.689 -2.233 1.073 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.900 -5.411 1.449 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.711 -4.348 -0.223 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.061 -6.205 -0.811 1.00 0.00 H new ATOM 355 N CYS A 26 -0.798 -1.266 2.036 1.00 0.00 N ATOM 356 CA CYS A 26 0.416 -1.849 1.392 1.00 0.00 C ATOM 357 C CYS A 26 0.562 -3.323 1.780 1.00 0.00 C ATOM 358 O CYS A 26 0.737 -3.656 2.935 1.00 0.00 O ATOM 359 CB CYS A 26 1.596 -1.029 1.938 1.00 0.00 C ATOM 360 SG CYS A 26 1.134 0.721 2.045 1.00 0.00 S ATOM 0 H CYS A 26 -0.773 -1.228 3.055 1.00 0.00 H new ATOM 0 HA CYS A 26 0.364 -1.809 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.883 -1.399 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.463 -1.146 1.288 1.00 0.00 H new ATOM 365 N SER A 27 0.485 -4.208 0.824 1.00 0.00 N ATOM 366 CA SER A 27 0.610 -5.662 1.140 1.00 0.00 C ATOM 367 C SER A 27 2.085 -6.073 1.189 1.00 0.00 C ATOM 368 O SER A 27 2.859 -5.715 0.324 1.00 0.00 O ATOM 369 CB SER A 27 -0.103 -6.375 -0.007 1.00 0.00 C ATOM 370 OG SER A 27 -0.507 -7.669 0.424 1.00 0.00 O ATOM 0 H SER A 27 0.341 -3.989 -0.162 1.00 0.00 H new ATOM 0 HA SER A 27 0.180 -5.911 2.110 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.971 -5.798 -0.326 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.560 -6.456 -0.868 1.00 0.00 H new ATOM 0 HG SER A 27 -0.967 -8.129 -0.309 1.00 0.00 H new ATOM 376 N PRO A 28 2.421 -6.821 2.206 1.00 0.00 N ATOM 377 CA PRO A 28 3.812 -7.294 2.372 1.00 0.00 C ATOM 378 C PRO A 28 4.118 -8.416 1.374 1.00 0.00 C ATOM 379 O PRO A 28 3.507 -9.466 1.398 1.00 0.00 O ATOM 380 CB PRO A 28 3.848 -7.821 3.801 1.00 0.00 C ATOM 381 CG PRO A 28 2.426 -8.180 4.122 1.00 0.00 C ATOM 382 CD PRO A 28 1.541 -7.285 3.283 1.00 0.00 C ATOM 0 HA PRO A 28 4.551 -6.513 2.192 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.502 -8.689 3.885 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.229 -7.067 4.490 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.234 -9.230 3.899 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.223 -8.037 5.183 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.682 -7.829 2.890 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.150 -6.451 3.866 1.00 0.00 H new ATOM 390 N PHE A 29 5.061 -8.203 0.498 1.00 0.00 N ATOM 391 CA PHE A 29 5.406 -9.260 -0.497 1.00 0.00 C ATOM 392 C PHE A 29 6.880 -9.654 -0.362 1.00 0.00 C ATOM 393 O PHE A 29 7.687 -8.907 0.153 1.00 0.00 O ATOM 394 CB PHE A 29 5.144 -8.618 -1.862 1.00 0.00 C ATOM 395 CG PHE A 29 6.231 -7.615 -2.166 1.00 0.00 C ATOM 396 CD1 PHE A 29 6.199 -6.346 -1.578 1.00 0.00 C ATOM 397 CD2 PHE A 29 7.273 -7.956 -3.037 1.00 0.00 C ATOM 398 CE1 PHE A 29 7.207 -5.418 -1.859 1.00 0.00 C ATOM 399 CE2 PHE A 29 8.283 -7.028 -3.319 1.00 0.00 C ATOM 400 CZ PHE A 29 8.249 -5.758 -2.730 1.00 0.00 C ATOM 0 H PHE A 29 5.607 -7.345 0.427 1.00 0.00 H new ATOM 0 HA PHE A 29 4.821 -10.169 -0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.115 -9.385 -2.636 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.171 -8.127 -1.864 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.395 -6.083 -0.906 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.298 -8.935 -3.492 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.182 -4.439 -1.404 1.00 0.00 H new ATOM 0 HE2 PHE A 29 9.087 -7.291 -3.990 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.027 -5.041 -2.948 1.00 0.00 H new