USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0832 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -48:sc= 0.414 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.515 -7.080 -5.344 1.00 0.00 N ATOM 2 CA GLU A 1 -12.059 -6.384 -4.149 1.00 0.00 C ATOM 3 C GLU A 1 -12.008 -7.281 -2.916 1.00 0.00 C ATOM 4 O GLU A 1 -12.877 -8.130 -2.718 1.00 0.00 O ATOM 5 CB GLU A 1 -13.503 -5.970 -4.442 1.00 0.00 C ATOM 6 CG GLU A 1 -13.616 -4.764 -5.361 1.00 0.00 C ATOM 7 CD GLU A 1 -14.022 -3.503 -4.623 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.239 -3.292 -4.435 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.125 -2.727 -4.234 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.563 -6.446 -6.167 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.525 -7.347 -5.170 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.076 -7.935 -5.533 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.450 -5.505 -3.939 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.029 -6.811 -4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.006 -5.748 -3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.659 -4.598 -5.856 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.347 -4.974 -6.142 1.00 0.00 H new ATOM 18 N THR A 2 -10.982 -7.087 -2.093 1.00 0.00 N ATOM 19 CA THR A 2 -10.817 -7.879 -0.879 1.00 0.00 C ATOM 20 C THR A 2 -10.416 -6.993 0.296 1.00 0.00 C ATOM 21 O THR A 2 -10.441 -5.766 0.199 1.00 0.00 O ATOM 22 CB THR A 2 -9.762 -8.965 -1.095 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.658 -9.797 0.048 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.384 -8.412 -1.386 1.00 0.00 C ATOM 0 H THR A 2 -10.253 -6.389 -2.244 1.00 0.00 H new ATOM 0 HA THR A 2 -11.773 -8.350 -0.648 1.00 0.00 H new ATOM 0 HB THR A 2 -10.101 -9.528 -1.965 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.980 -10.486 -0.110 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.684 -9.235 -1.529 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.419 -7.805 -2.290 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.054 -7.797 -0.549 1.00 0.00 H new ATOM 32 N SER A 3 -10.048 -7.624 1.407 1.00 0.00 N ATOM 33 CA SER A 3 -9.641 -6.893 2.602 1.00 0.00 C ATOM 34 C SER A 3 -8.136 -6.645 2.600 1.00 0.00 C ATOM 35 O SER A 3 -7.663 -5.641 3.132 1.00 0.00 O ATOM 36 CB SER A 3 -10.040 -7.668 3.858 1.00 0.00 C ATOM 37 OG SER A 3 -11.383 -7.398 4.220 1.00 0.00 O ATOM 0 H SER A 3 -10.023 -8.639 1.504 1.00 0.00 H new ATOM 0 HA SER A 3 -10.150 -5.929 2.601 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.915 -8.737 3.684 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.377 -7.399 4.681 1.00 0.00 H new ATOM 0 HG SER A 3 -11.613 -7.907 5.025 1.00 0.00 H new ATOM 43 N GLU A 4 -7.391 -7.566 1.999 1.00 0.00 N ATOM 44 CA GLU A 4 -5.939 -7.449 1.929 1.00 0.00 C ATOM 45 C GLU A 4 -5.531 -6.186 1.176 1.00 0.00 C ATOM 46 O GLU A 4 -4.591 -5.495 1.567 1.00 0.00 O ATOM 47 CB GLU A 4 -5.341 -8.682 1.245 1.00 0.00 C ATOM 48 CG GLU A 4 -4.739 -9.683 2.219 1.00 0.00 C ATOM 49 CD GLU A 4 -5.419 -11.038 2.158 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.252 -11.742 1.141 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.118 -11.394 3.130 1.00 0.00 O ATOM 0 H GLU A 4 -7.769 -8.402 1.553 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.554 -7.383 2.947 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.118 -9.177 0.661 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.571 -8.361 0.544 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.678 -9.803 2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.814 -9.288 3.232 1.00 0.00 H new ATOM 58 N GLU A 5 -6.242 -5.892 0.093 1.00 0.00 N ATOM 59 CA GLU A 5 -5.952 -4.713 -0.716 1.00 0.00 C ATOM 60 C GLU A 5 -6.076 -3.438 0.114 1.00 0.00 C ATOM 61 O GLU A 5 -5.296 -2.500 -0.053 1.00 0.00 O ATOM 62 CB GLU A 5 -6.896 -4.648 -1.919 1.00 0.00 C ATOM 63 CG GLU A 5 -8.353 -4.440 -1.541 1.00 0.00 C ATOM 64 CD GLU A 5 -8.732 -2.974 -1.465 1.00 0.00 C ATOM 65 OE1 GLU A 5 -8.412 -2.229 -2.415 1.00 0.00 O ATOM 66 OE2 GLU A 5 -9.348 -2.571 -0.457 1.00 0.00 O ATOM 0 H GLU A 5 -7.023 -6.454 -0.245 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.925 -4.793 -1.073 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.580 -3.836 -2.574 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.806 -5.572 -2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.989 -4.938 -2.273 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.545 -4.912 -0.577 1.00 0.00 H new ATOM 73 N ARG A 6 -7.058 -3.411 1.008 1.00 0.00 N ATOM 74 CA ARG A 6 -7.281 -2.251 1.864 1.00 0.00 C ATOM 75 C ARG A 6 -6.185 -2.134 2.918 1.00 0.00 C ATOM 76 O ARG A 6 -5.837 -1.034 3.347 1.00 0.00 O ATOM 77 CB ARG A 6 -8.649 -2.346 2.543 1.00 0.00 C ATOM 78 CG ARG A 6 -8.988 -1.136 3.398 1.00 0.00 C ATOM 79 CD ARG A 6 -10.484 -0.864 3.411 1.00 0.00 C ATOM 80 NE ARG A 6 -10.956 -0.338 2.133 1.00 0.00 N ATOM 81 CZ ARG A 6 -12.169 0.178 1.947 1.00 0.00 C ATOM 82 NH1 ARG A 6 -13.034 0.240 2.952 1.00 0.00 N ATOM 83 NH2 ARG A 6 -12.519 0.635 0.752 1.00 0.00 N ATOM 0 H ARG A 6 -7.712 -4.179 1.159 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.255 -1.359 1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.417 -2.468 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.675 -3.240 3.166 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.638 -1.300 4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.461 -0.261 3.017 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.018 -1.786 3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.716 -0.153 4.204 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.319 -0.368 1.337 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.771 -0.109 3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.962 0.637 2.803 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.859 0.591 -0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.448 1.030 0.609 1.00 0.00 H new ATOM 97 N ALA A 7 -5.645 -3.276 3.331 1.00 0.00 N ATOM 98 CA ALA A 7 -4.588 -3.303 4.336 1.00 0.00 C ATOM 99 C ALA A 7 -3.212 -3.081 3.709 1.00 0.00 C ATOM 100 O ALA A 7 -2.227 -2.880 4.418 1.00 0.00 O ATOM 101 CB ALA A 7 -4.617 -4.622 5.093 1.00 0.00 C ATOM 0 H ALA A 7 -5.922 -4.195 2.985 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.770 -2.486 5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.823 -4.630 5.840 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.582 -4.737 5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.466 -5.446 4.395 1.00 0.00 H new ATOM 107 N ALA A 8 -3.149 -3.121 2.380 1.00 0.00 N ATOM 108 CA ALA A 8 -1.890 -2.924 1.672 1.00 0.00 C ATOM 109 C ALA A 8 -1.867 -1.581 0.949 1.00 0.00 C ATOM 110 O ALA A 8 -0.805 -0.986 0.761 1.00 0.00 O ATOM 111 CB ALA A 8 -1.659 -4.059 0.686 1.00 0.00 C ATOM 0 H ALA A 8 -3.953 -3.288 1.775 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.085 -2.923 2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.716 -3.901 0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.621 -5.006 1.224 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.474 -4.085 -0.037 1.00 0.00 H new ATOM 117 N ARG A 9 -3.041 -1.109 0.543 1.00 0.00 N ATOM 118 CA ARG A 9 -3.151 0.163 -0.161 1.00 0.00 C ATOM 119 C ARG A 9 -3.050 1.335 0.808 1.00 0.00 C ATOM 120 O ARG A 9 -2.140 2.159 0.712 1.00 0.00 O ATOM 121 CB ARG A 9 -4.473 0.233 -0.927 1.00 0.00 C ATOM 122 CG ARG A 9 -4.516 1.339 -1.969 1.00 0.00 C ATOM 123 CD ARG A 9 -5.939 1.634 -2.412 1.00 0.00 C ATOM 124 NE ARG A 9 -5.990 2.674 -3.437 1.00 0.00 N ATOM 125 CZ ARG A 9 -5.883 3.976 -3.178 1.00 0.00 C ATOM 126 NH1 ARG A 9 -5.723 4.400 -1.931 1.00 0.00 N ATOM 127 NH2 ARG A 9 -5.937 4.855 -4.169 1.00 0.00 N ATOM 0 H ARG A 9 -3.929 -1.588 0.689 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.324 0.229 -0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.650 -0.724 -1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.287 0.382 -0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.067 2.244 -1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.918 1.049 -2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.395 0.722 -2.798 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.530 1.945 -1.550 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.115 2.386 -4.408 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.681 3.728 -1.165 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.642 5.398 -1.738 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.060 4.534 -5.129 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.855 5.852 -3.971 1.00 0.00 H new ATOM 141 N LEU A 10 -3.993 1.404 1.738 1.00 0.00 N ATOM 142 CA LEU A 10 -4.018 2.474 2.728 1.00 0.00 C ATOM 143 C LEU A 10 -2.728 2.502 3.542 1.00 0.00 C ATOM 144 O LEU A 10 -2.306 3.556 4.019 1.00 0.00 O ATOM 145 CB LEU A 10 -5.219 2.304 3.662 1.00 0.00 C ATOM 146 CG LEU A 10 -6.577 2.227 2.961 1.00 0.00 C ATOM 147 CD1 LEU A 10 -7.700 2.141 3.984 1.00 0.00 C ATOM 148 CD2 LEU A 10 -6.775 3.429 2.050 1.00 0.00 C ATOM 0 H LEU A 10 -4.753 0.730 1.828 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.108 3.421 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.078 1.397 4.249 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.236 3.138 4.363 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.599 1.325 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.659 2.087 3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.567 1.249 4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.680 3.025 4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.746 3.358 1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.733 4.344 2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.988 3.448 1.296 1.00 0.00 H new ATOM 160 N ALA A 11 -2.105 1.338 3.697 1.00 0.00 N ATOM 161 CA ALA A 11 -0.863 1.231 4.455 1.00 0.00 C ATOM 162 C ALA A 11 0.223 2.123 3.861 1.00 0.00 C ATOM 163 O ALA A 11 1.075 2.644 4.581 1.00 0.00 O ATOM 164 CB ALA A 11 -0.394 -0.215 4.497 1.00 0.00 C ATOM 0 H ALA A 11 -2.439 0.456 3.308 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.058 1.569 5.473 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.534 -0.280 5.066 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.156 -0.831 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.223 -0.572 3.481 1.00 0.00 H new ATOM 170 N LYS A 12 0.187 2.295 2.543 1.00 0.00 N ATOM 171 CA LYS A 12 1.169 3.123 1.853 1.00 0.00 C ATOM 172 C LYS A 12 0.512 4.364 1.259 1.00 0.00 C ATOM 173 O LYS A 12 0.924 4.855 0.208 1.00 0.00 O ATOM 174 CB LYS A 12 1.859 2.320 0.749 1.00 0.00 C ATOM 175 CG LYS A 12 3.130 2.970 0.227 1.00 0.00 C ATOM 176 CD LYS A 12 3.023 3.304 -1.252 1.00 0.00 C ATOM 177 CE LYS A 12 4.204 4.135 -1.725 1.00 0.00 C ATOM 178 NZ LYS A 12 3.793 5.186 -2.696 1.00 0.00 N ATOM 0 H LYS A 12 -0.512 1.872 1.932 1.00 0.00 H new ATOM 0 HA LYS A 12 1.915 3.441 2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.099 1.327 1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.163 2.185 -0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.332 3.880 0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.974 2.300 0.389 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.971 2.382 -1.831 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.097 3.849 -1.436 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.685 4.603 -0.866 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.944 3.483 -2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.628 5.730 -2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.357 4.739 -3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.106 5.825 -2.246 1.00 0.00 H new ATOM 192 N MET A 13 -0.512 4.870 1.940 1.00 0.00 N ATOM 193 CA MET A 13 -1.225 6.055 1.479 1.00 0.00 C ATOM 194 C MET A 13 -2.274 6.489 2.498 1.00 0.00 C ATOM 195 O MET A 13 -3.411 6.802 2.142 1.00 0.00 O ATOM 196 CB MET A 13 -1.890 5.782 0.128 1.00 0.00 C ATOM 197 CG MET A 13 -2.355 7.041 -0.586 1.00 0.00 C ATOM 198 SD MET A 13 -3.291 6.684 -2.085 1.00 0.00 S ATOM 199 CE MET A 13 -3.513 8.333 -2.747 1.00 0.00 C ATOM 0 H MET A 13 -0.866 4.478 2.812 1.00 0.00 H new ATOM 0 HA MET A 13 -0.502 6.862 1.363 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.187 5.249 -0.513 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.745 5.123 0.280 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.972 7.631 0.091 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.488 7.651 -0.840 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.077 8.278 -3.678 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.059 8.943 -2.028 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.539 8.782 -2.939 1.00 0.00 H new ATOM 209 N SER A 14 -1.886 6.507 3.769 1.00 0.00 N ATOM 210 CA SER A 14 -2.791 6.904 4.841 1.00 0.00 C ATOM 211 C SER A 14 -3.075 8.401 4.787 1.00 0.00 C ATOM 212 O SER A 14 -2.254 9.214 5.209 1.00 0.00 O ATOM 213 CB SER A 14 -2.197 6.533 6.202 1.00 0.00 C ATOM 214 OG SER A 14 -1.225 5.510 6.073 1.00 0.00 O ATOM 0 H SER A 14 -0.950 6.251 4.082 1.00 0.00 H new ATOM 0 HA SER A 14 -3.731 6.370 4.705 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.744 7.414 6.657 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.991 6.202 6.871 1.00 0.00 H new ATOM 0 HG SER A 14 -1.583 4.787 5.517 1.00 0.00 H new ATOM 220 N ALA A 15 -4.244 8.757 4.264 1.00 0.00 N ATOM 221 CA ALA A 15 -4.637 10.157 4.154 1.00 0.00 C ATOM 222 C ALA A 15 -5.225 10.667 5.465 1.00 0.00 C ATOM 223 O ALA A 15 -5.759 9.894 6.260 1.00 0.00 O ATOM 224 CB ALA A 15 -5.636 10.336 3.022 1.00 0.00 C ATOM 0 H ALA A 15 -4.935 8.096 3.910 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.745 10.743 3.934 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.921 11.386 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.183 10.019 2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.522 9.732 3.219 1.00 0.00 H new ATOM 230 N TYR A 16 -5.121 11.973 5.686 1.00 0.00 N ATOM 231 CA TYR A 16 -5.643 12.587 6.901 1.00 0.00 C ATOM 232 C TYR A 16 -7.108 12.977 6.729 1.00 0.00 C ATOM 233 O TYR A 16 -7.427 13.929 6.018 1.00 0.00 O ATOM 234 CB TYR A 16 -4.816 13.821 7.269 1.00 0.00 C ATOM 235 CG TYR A 16 -5.175 14.412 8.614 1.00 0.00 C ATOM 236 CD1 TYR A 16 -6.310 15.197 8.767 1.00 0.00 C ATOM 237 CD2 TYR A 16 -4.377 14.185 9.729 1.00 0.00 C ATOM 238 CE1 TYR A 16 -6.642 15.741 9.995 1.00 0.00 C ATOM 239 CE2 TYR A 16 -4.702 14.724 10.959 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.835 15.500 11.087 1.00 0.00 C ATOM 241 OH TYR A 16 -6.161 16.040 12.310 1.00 0.00 O ATOM 0 H TYR A 16 -4.680 12.627 5.039 1.00 0.00 H new ATOM 0 HA TYR A 16 -5.573 11.856 7.706 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.759 13.553 7.270 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.951 14.581 6.500 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.944 15.386 7.913 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.489 13.578 9.633 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.528 16.351 10.098 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.072 14.539 11.816 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.491 15.774 12.974 1.00 0.00 H new ATOM 251 N ALA A 17 -7.993 12.234 7.385 1.00 0.00 N ATOM 252 CA ALA A 17 -9.424 12.501 7.305 1.00 0.00 C ATOM 253 C ALA A 17 -9.975 12.949 8.654 1.00 0.00 C ATOM 254 O ALA A 17 -9.348 12.739 9.693 1.00 0.00 O ATOM 255 CB ALA A 17 -10.165 11.266 6.815 1.00 0.00 C ATOM 0 H ALA A 17 -7.744 11.442 7.978 1.00 0.00 H new ATOM 0 HA ALA A 17 -9.578 13.311 6.592 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.232 11.480 6.760 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.799 10.991 5.826 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.995 10.441 7.507 1.00 0.00 H new ATOM 261 N ALA A 18 -11.150 13.568 8.631 1.00 0.00 N ATOM 262 CA ALA A 18 -11.786 14.045 9.853 1.00 0.00 C ATOM 263 C ALA A 18 -13.306 14.019 9.730 1.00 0.00 C ATOM 264 O ALA A 18 -14.001 14.839 10.326 1.00 0.00 O ATOM 265 CB ALA A 18 -11.307 15.451 10.183 1.00 0.00 C ATOM 0 H ALA A 18 -11.681 13.751 7.780 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.502 13.375 10.664 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.790 15.795 11.098 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.226 15.443 10.324 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.561 16.124 9.364 1.00 0.00 H new ATOM 271 N GLN A 19 -13.814 13.069 8.950 1.00 0.00 N ATOM 272 CA GLN A 19 -15.252 12.934 8.749 1.00 0.00 C ATOM 273 C GLN A 19 -15.909 12.261 9.948 1.00 0.00 C ATOM 274 O GLN A 19 -17.074 12.516 10.255 1.00 0.00 O ATOM 275 CB GLN A 19 -15.537 12.131 7.479 1.00 0.00 C ATOM 276 CG GLN A 19 -14.765 12.618 6.264 1.00 0.00 C ATOM 277 CD GLN A 19 -15.314 12.064 4.963 1.00 0.00 C ATOM 278 OE1 GLN A 19 -15.794 10.933 4.911 1.00 0.00 O ATOM 279 NE2 GLN A 19 -15.245 12.863 3.904 1.00 0.00 N ATOM 0 H GLN A 19 -13.251 12.382 8.448 1.00 0.00 H new ATOM 0 HA GLN A 19 -15.673 13.933 8.641 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -15.292 11.084 7.659 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -16.604 12.176 7.263 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -14.795 13.707 6.232 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.718 12.330 6.364 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -14.838 13.794 3.993 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -15.599 12.545 3.002 1.00 0.00 H new ATOM 288 N ARG A 20 -15.156 11.400 10.625 1.00 0.00 N ATOM 289 CA ARG A 20 -15.666 10.690 11.792 1.00 0.00 C ATOM 290 C ARG A 20 -14.590 10.565 12.866 1.00 0.00 C ATOM 291 O ARG A 20 -13.396 10.604 12.570 1.00 0.00 O ATOM 292 CB ARG A 20 -16.166 9.301 11.391 1.00 0.00 C ATOM 293 CG ARG A 20 -17.016 8.630 12.456 1.00 0.00 C ATOM 294 CD ARG A 20 -17.291 7.174 12.114 1.00 0.00 C ATOM 295 NE ARG A 20 -17.548 6.370 13.306 1.00 0.00 N ATOM 296 CZ ARG A 20 -17.471 5.042 13.336 1.00 0.00 C ATOM 297 NH1 ARG A 20 -17.145 4.365 12.241 1.00 0.00 N ATOM 298 NH2 ARG A 20 -17.721 4.388 14.463 1.00 0.00 N ATOM 0 H ARG A 20 -14.190 11.177 10.385 1.00 0.00 H new ATOM 0 HA ARG A 20 -16.497 11.264 12.201 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -16.748 9.384 10.473 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -15.309 8.666 11.169 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -16.508 8.689 13.419 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -17.960 9.165 12.560 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -18.150 7.115 11.445 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -16.438 6.761 11.575 1.00 0.00 H new ATOM 0 HE ARG A 20 -17.802 6.855 14.167 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.952 4.863 11.372 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.087 3.347 12.269 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -17.972 4.903 15.307 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -17.662 3.370 14.486 1.00 0.00 H new ATOM 312 N LEU A 21 -15.022 10.416 14.114 1.00 0.00 N ATOM 313 CA LEU A 21 -14.095 10.286 15.233 1.00 0.00 C ATOM 314 C LEU A 21 -13.468 8.895 15.260 1.00 0.00 C ATOM 315 O LEU A 21 -14.164 7.887 15.142 1.00 0.00 O ATOM 316 CB LEU A 21 -14.818 10.562 16.554 1.00 0.00 C ATOM 317 CG LEU A 21 -14.129 11.577 17.468 1.00 0.00 C ATOM 318 CD1 LEU A 21 -15.157 12.354 18.275 1.00 0.00 C ATOM 319 CD2 LEU A 21 -13.143 10.876 18.392 1.00 0.00 C ATOM 0 H LEU A 21 -16.007 10.382 14.376 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.299 11.019 15.103 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -15.824 10.919 16.333 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.925 9.622 17.095 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.578 12.282 16.846 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -14.648 13.071 18.919 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -15.825 12.886 17.597 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -15.736 11.663 18.888 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.661 11.612 19.036 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.674 10.149 19.006 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.387 10.365 17.796 1.00 0.00 H new ATOM 331 N ALA A 22 -12.149 8.850 15.416 1.00 0.00 N ATOM 332 CA ALA A 22 -11.429 7.584 15.459 1.00 0.00 C ATOM 333 C ALA A 22 -10.042 7.761 16.069 1.00 0.00 C ATOM 334 O ALA A 22 -9.641 7.004 16.954 1.00 0.00 O ATOM 335 CB ALA A 22 -11.321 6.991 14.062 1.00 0.00 C ATOM 0 H ALA A 22 -11.558 9.675 15.515 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.990 6.897 16.092 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.781 6.045 14.109 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.320 6.819 13.662 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.785 7.683 13.413 1.00 0.00 H new ATOM 341 N ASN A 23 -9.314 8.763 15.591 1.00 0.00 N ATOM 342 CA ASN A 23 -7.972 9.039 16.089 1.00 0.00 C ATOM 343 C ASN A 23 -7.996 10.162 17.122 1.00 0.00 C ATOM 344 O ASN A 23 -8.864 11.052 17.008 1.00 0.00 O ATOM 345 CB ASN A 23 -7.043 9.412 14.932 1.00 0.00 C ATOM 346 CG ASN A 23 -5.693 8.728 15.031 1.00 0.00 C ATOM 347 OD1 ASN A 23 -5.125 8.604 16.116 1.00 0.00 O ATOM 348 ND2 ASN A 23 -5.173 8.279 13.895 1.00 0.00 N ATOM 349 OXT ASN A 23 -7.145 10.141 18.037 1.00 0.00 O ATOM 0 H ASN A 23 -9.631 9.398 14.859 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.596 8.136 16.570 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.516 9.141 13.988 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.900 10.492 14.918 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.268 7.809 13.899 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.679 8.404 13.018 1.00 0.00 H new TER 356 ASN A 23