USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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+ -129:sc= -0.0274 (180deg=-0.436) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.543 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.276 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0854 X(o=-0.085,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.860 -9.328 -7.732 1.00 0.00 N ATOM 2 CA GLU A 1 -11.911 -8.600 -6.849 1.00 0.00 C ATOM 3 C GLU A 1 -12.212 -8.868 -5.378 1.00 0.00 C ATOM 4 O GLU A 1 -13.333 -9.231 -5.020 1.00 0.00 O ATOM 5 CB GLU A 1 -12.019 -7.103 -7.148 1.00 0.00 C ATOM 6 CG GLU A 1 -11.672 -6.745 -8.584 1.00 0.00 C ATOM 7 CD GLU A 1 -12.804 -6.029 -9.298 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.507 -5.230 -8.644 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.985 -6.267 -10.511 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.328 -9.864 -8.447 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.431 -9.984 -7.162 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.486 -8.646 -8.206 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.897 -8.950 -7.045 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.035 -6.770 -6.934 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.357 -6.558 -6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.785 -6.112 -8.592 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.420 -7.654 -9.130 1.00 0.00 H new ATOM 18 N THR A 2 -11.205 -8.690 -4.529 1.00 0.00 N ATOM 19 CA THR A 2 -11.363 -8.916 -3.097 1.00 0.00 C ATOM 20 C THR A 2 -10.896 -7.704 -2.297 1.00 0.00 C ATOM 21 O THR A 2 -10.327 -6.763 -2.850 1.00 0.00 O ATOM 22 CB THR A 2 -10.581 -10.158 -2.664 1.00 0.00 C ATOM 23 OG1 THR A 2 -10.470 -10.215 -1.253 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.182 -10.215 -3.239 1.00 0.00 C ATOM 0 H THR A 2 -10.271 -8.390 -4.808 1.00 0.00 H new ATOM 0 HA THR A 2 -12.423 -9.074 -2.897 1.00 0.00 H new ATOM 0 HB THR A 2 -11.149 -11.005 -3.049 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.968 -11.017 -0.996 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.683 -11.120 -2.893 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.236 -10.224 -4.328 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.618 -9.342 -2.911 1.00 0.00 H new ATOM 32 N ARG A 3 -11.141 -7.736 -0.991 1.00 0.00 N ATOM 33 CA ARG A 3 -10.747 -6.642 -0.111 1.00 0.00 C ATOM 34 C ARG A 3 -9.234 -6.615 0.083 1.00 0.00 C ATOM 35 O ARG A 3 -8.648 -5.560 0.323 1.00 0.00 O ATOM 36 CB ARG A 3 -11.444 -6.776 1.245 1.00 0.00 C ATOM 37 CG ARG A 3 -11.252 -5.571 2.149 1.00 0.00 C ATOM 38 CD ARG A 3 -12.407 -4.590 2.021 1.00 0.00 C ATOM 39 NE ARG A 3 -12.274 -3.742 0.838 1.00 0.00 N ATOM 40 CZ ARG A 3 -13.083 -2.722 0.564 1.00 0.00 C ATOM 41 NH1 ARG A 3 -14.083 -2.418 1.383 1.00 0.00 N ATOM 42 NH2 ARG A 3 -12.892 -2.001 -0.532 1.00 0.00 N ATOM 0 H ARG A 3 -11.611 -8.508 -0.519 1.00 0.00 H new ATOM 0 HA ARG A 3 -11.051 -5.706 -0.579 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.511 -6.931 1.082 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.066 -7.664 1.752 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.166 -5.901 3.184 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.318 -5.070 1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.346 -5.140 1.969 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.453 -3.965 2.913 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.517 -3.944 0.185 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.235 -2.968 2.229 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.699 -1.635 1.167 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.125 -2.228 -1.165 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.512 -1.219 -0.742 1.00 0.00 H new ATOM 56 N GLU A 4 -8.607 -7.783 -0.021 1.00 0.00 N ATOM 57 CA GLU A 4 -7.162 -7.893 0.144 1.00 0.00 C ATOM 58 C GLU A 4 -6.428 -7.012 -0.862 1.00 0.00 C ATOM 59 O GLU A 4 -5.372 -6.456 -0.561 1.00 0.00 O ATOM 60 CB GLU A 4 -6.720 -9.349 -0.019 1.00 0.00 C ATOM 61 CG GLU A 4 -5.568 -9.740 0.895 1.00 0.00 C ATOM 62 CD GLU A 4 -5.988 -10.709 1.982 1.00 0.00 C ATOM 63 OE1 GLU A 4 -7.042 -10.477 2.611 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.263 -11.701 2.205 1.00 0.00 O ATOM 0 H GLU A 4 -9.077 -8.666 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.910 -7.552 1.148 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.569 -10.003 0.180 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.425 -9.517 -1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.774 -10.190 0.300 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.153 -8.843 1.354 1.00 0.00 H new ATOM 71 N GLN A 5 -6.996 -6.887 -2.057 1.00 0.00 N ATOM 72 CA GLN A 5 -6.395 -6.071 -3.106 1.00 0.00 C ATOM 73 C GLN A 5 -6.292 -4.615 -2.667 1.00 0.00 C ATOM 74 O GLN A 5 -5.374 -3.899 -3.066 1.00 0.00 O ATOM 75 CB GLN A 5 -7.217 -6.171 -4.393 1.00 0.00 C ATOM 76 CG GLN A 5 -7.265 -7.574 -4.976 1.00 0.00 C ATOM 77 CD GLN A 5 -7.831 -7.600 -6.383 1.00 0.00 C ATOM 78 OE1 GLN A 5 -8.263 -6.576 -6.911 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.830 -8.777 -6.999 1.00 0.00 N ATOM 0 H GLN A 5 -7.870 -7.340 -2.323 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.390 -6.448 -3.296 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.234 -5.835 -4.192 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.798 -5.492 -5.136 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.260 -7.995 -4.985 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.872 -8.211 -4.332 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.462 -9.601 -6.524 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.197 -8.857 -7.947 1.00 0.00 H new ATOM 88 N ARG A 6 -7.240 -4.183 -1.841 1.00 0.00 N ATOM 89 CA ARG A 6 -7.256 -2.812 -1.344 1.00 0.00 C ATOM 90 C ARG A 6 -6.037 -2.538 -0.473 1.00 0.00 C ATOM 91 O ARG A 6 -5.390 -1.498 -0.601 1.00 0.00 O ATOM 92 CB ARG A 6 -8.536 -2.556 -0.547 1.00 0.00 C ATOM 93 CG ARG A 6 -9.023 -1.118 -0.619 1.00 0.00 C ATOM 94 CD ARG A 6 -9.957 -0.791 0.536 1.00 0.00 C ATOM 95 NE ARG A 6 -9.241 -0.682 1.804 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.808 -0.859 2.997 1.00 0.00 C ATOM 97 NH1 ARG A 6 -11.100 -1.147 3.091 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.079 -0.746 4.098 1.00 0.00 N ATOM 0 H ARG A 6 -8.007 -4.763 -1.502 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.227 -2.138 -2.200 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.322 -3.215 -0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.363 -2.820 0.496 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.169 -0.441 -0.601 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.540 -0.954 -1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.474 0.146 0.330 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.720 -1.565 0.616 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.247 -0.457 1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.666 -1.234 2.247 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.527 -1.281 4.007 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.086 -0.524 4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.511 -0.881 5.012 1.00 0.00 H new ATOM 112 N ALA A 7 -5.730 -3.480 0.409 1.00 0.00 N ATOM 113 CA ALA A 7 -4.587 -3.347 1.304 1.00 0.00 C ATOM 114 C ALA A 7 -3.295 -3.140 0.517 1.00 0.00 C ATOM 115 O ALA A 7 -2.338 -2.552 1.020 1.00 0.00 O ATOM 116 CB ALA A 7 -4.472 -4.574 2.197 1.00 0.00 C ATOM 0 H ALA A 7 -6.257 -4.346 0.524 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.746 -2.469 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.614 -4.462 2.861 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.380 -4.678 2.791 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.339 -5.462 1.579 1.00 0.00 H new ATOM 122 N ILE A 8 -3.275 -3.630 -0.717 1.00 0.00 N ATOM 123 CA ILE A 8 -2.103 -3.504 -1.573 1.00 0.00 C ATOM 124 C ILE A 8 -1.984 -2.098 -2.149 1.00 0.00 C ATOM 125 O ILE A 8 -0.973 -1.421 -1.963 1.00 0.00 O ATOM 126 CB ILE A 8 -2.143 -4.520 -2.730 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.407 -5.927 -2.191 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.841 -4.483 -3.516 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.943 -6.884 -3.234 1.00 0.00 C ATOM 0 H ILE A 8 -4.060 -4.119 -1.147 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.234 -3.708 -0.948 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.956 -4.249 -3.403 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.481 -6.330 -1.782 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.118 -5.864 -1.368 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.886 -5.207 -4.330 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.692 -3.484 -3.927 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.010 -4.731 -2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.107 -7.862 -2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.886 -6.504 -3.626 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.223 -6.977 -4.047 1.00 0.00 H new ATOM 141 N ARG A 9 -3.023 -1.666 -2.853 1.00 0.00 N ATOM 142 CA ARG A 9 -3.038 -0.344 -3.464 1.00 0.00 C ATOM 143 C ARG A 9 -2.851 0.752 -2.417 1.00 0.00 C ATOM 144 O ARG A 9 -2.337 1.829 -2.720 1.00 0.00 O ATOM 145 CB ARG A 9 -4.348 -0.129 -4.219 1.00 0.00 C ATOM 146 CG ARG A 9 -5.589 -0.316 -3.361 1.00 0.00 C ATOM 147 CD ARG A 9 -6.855 -0.326 -4.204 1.00 0.00 C ATOM 148 NE ARG A 9 -7.585 0.936 -4.113 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.332 2.000 -4.874 1.00 0.00 C ATOM 150 NH1 ARG A 9 -6.369 1.962 -5.787 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.047 3.106 -4.723 1.00 0.00 N ATOM 0 H ARG A 9 -3.868 -2.214 -3.015 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.205 -0.287 -4.165 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.355 0.878 -4.636 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.390 -0.823 -5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.512 -1.252 -2.808 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.647 0.486 -2.625 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.596 -0.520 -5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.500 -1.142 -3.879 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.334 1.007 -3.425 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.816 1.114 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.182 2.781 -6.365 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.790 3.142 -4.025 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.854 3.921 -5.305 1.00 0.00 H new ATOM 165 N LEU A 10 -3.268 0.473 -1.186 1.00 0.00 N ATOM 166 CA LEU A 10 -3.143 1.440 -0.101 1.00 0.00 C ATOM 167 C LEU A 10 -1.841 1.235 0.669 1.00 0.00 C ATOM 168 O LEU A 10 -1.321 2.168 1.283 1.00 0.00 O ATOM 169 CB LEU A 10 -4.337 1.333 0.850 1.00 0.00 C ATOM 170 CG LEU A 10 -4.401 0.046 1.675 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.498 0.146 2.893 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.834 -0.243 2.096 1.00 0.00 C ATOM 0 H LEU A 10 -3.695 -0.413 -0.915 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.128 2.437 -0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.314 2.182 1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.254 1.417 0.267 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.049 -0.779 1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.557 -0.779 3.467 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.469 0.308 2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.819 0.981 3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.863 -1.162 2.682 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.210 0.584 2.699 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.457 -0.359 1.209 1.00 0.00 H new ATOM 184 N ALA A 11 -1.321 0.012 0.636 1.00 0.00 N ATOM 185 CA ALA A 11 -0.081 -0.310 1.335 1.00 0.00 C ATOM 186 C ALA A 11 1.063 0.586 0.875 1.00 0.00 C ATOM 187 O ALA A 11 1.963 0.909 1.651 1.00 0.00 O ATOM 188 CB ALA A 11 0.278 -1.773 1.122 1.00 0.00 C ATOM 0 H ALA A 11 -1.738 -0.772 0.134 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.239 -0.133 2.399 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.205 -2.001 1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.523 -2.404 1.508 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.409 -1.964 0.057 1.00 0.00 H new ATOM 194 N ARG A 12 1.024 0.987 -0.392 1.00 0.00 N ATOM 195 CA ARG A 12 2.060 1.846 -0.954 1.00 0.00 C ATOM 196 C ARG A 12 1.464 3.151 -1.475 1.00 0.00 C ATOM 197 O ARG A 12 1.778 3.591 -2.582 1.00 0.00 O ATOM 198 CB ARG A 12 2.797 1.120 -2.081 1.00 0.00 C ATOM 199 CG ARG A 12 1.869 0.513 -3.122 1.00 0.00 C ATOM 200 CD ARG A 12 1.975 -1.004 -3.149 1.00 0.00 C ATOM 201 NE ARG A 12 1.824 -1.539 -4.500 1.00 0.00 N ATOM 202 CZ ARG A 12 2.136 -2.787 -4.842 1.00 0.00 C ATOM 203 NH1 ARG A 12 2.610 -3.632 -3.936 1.00 0.00 N ATOM 204 NH2 ARG A 12 1.970 -3.192 -6.094 1.00 0.00 N ATOM 0 H ARG A 12 0.286 0.731 -1.048 1.00 0.00 H new ATOM 0 HA ARG A 12 2.769 2.085 -0.161 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.472 1.820 -2.572 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.414 0.331 -1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.841 0.803 -2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.114 0.913 -4.106 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.941 -1.307 -2.745 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.210 -1.433 -2.502 1.00 0.00 H new ATOM 0 HE ARG A 12 1.458 -0.920 -5.223 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.737 -3.327 -2.971 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.847 -4.587 -4.204 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.603 -2.547 -6.794 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.209 -4.148 -6.357 1.00 0.00 H new ATOM 218 N MET A 13 0.605 3.766 -0.670 1.00 0.00 N ATOM 219 CA MET A 13 -0.034 5.021 -1.048 1.00 0.00 C ATOM 220 C MET A 13 0.778 6.215 -0.556 1.00 0.00 C ATOM 221 O MET A 13 0.771 7.280 -1.174 1.00 0.00 O ATOM 222 CB MET A 13 -1.455 5.084 -0.484 1.00 0.00 C ATOM 223 CG MET A 13 -2.531 4.753 -1.506 1.00 0.00 C ATOM 224 SD MET A 13 -3.038 6.190 -2.471 1.00 0.00 S ATOM 225 CE MET A 13 -4.796 5.890 -2.626 1.00 0.00 C ATOM 0 H MET A 13 0.335 3.416 0.249 1.00 0.00 H new ATOM 0 HA MET A 13 -0.082 5.063 -2.136 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.536 4.391 0.353 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.636 6.084 -0.089 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.161 3.980 -2.180 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.399 4.340 -0.993 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.253 6.696 -3.200 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.960 4.942 -3.138 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.247 5.850 -1.635 1.00 0.00 H new ATOM 235 N SER A 14 1.475 6.031 0.561 1.00 0.00 N ATOM 236 CA SER A 14 2.291 7.094 1.138 1.00 0.00 C ATOM 237 C SER A 14 3.769 6.877 0.823 1.00 0.00 C ATOM 238 O SER A 14 4.112 6.157 -0.114 1.00 0.00 O ATOM 239 CB SER A 14 2.073 7.163 2.651 1.00 0.00 C ATOM 240 OG SER A 14 2.461 8.426 3.166 1.00 0.00 O ATOM 0 H SER A 14 1.491 5.156 1.085 1.00 0.00 H new ATOM 0 HA SER A 14 1.985 8.041 0.694 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.023 6.981 2.879 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.646 6.376 3.140 1.00 0.00 H new ATOM 0 HG SER A 14 2.310 8.445 4.134 1.00 0.00 H new ATOM 246 N ALA A 15 4.643 7.513 1.602 1.00 0.00 N ATOM 247 CA ALA A 15 6.080 7.391 1.390 1.00 0.00 C ATOM 248 C ALA A 15 6.468 7.989 0.043 1.00 0.00 C ATOM 249 O ALA A 15 5.701 8.751 -0.545 1.00 0.00 O ATOM 250 CB ALA A 15 6.507 5.932 1.475 1.00 0.00 C ATOM 0 H ALA A 15 4.380 8.115 2.382 1.00 0.00 H new ATOM 0 HA ALA A 15 6.597 7.944 2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.583 5.858 1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.259 5.537 2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.986 5.355 0.711 1.00 0.00 H new ATOM 256 N TYR A 16 7.658 7.646 -0.446 1.00 0.00 N ATOM 257 CA TYR A 16 8.127 8.164 -1.734 1.00 0.00 C ATOM 258 C TYR A 16 7.030 8.064 -2.786 1.00 0.00 C ATOM 259 O TYR A 16 6.374 7.031 -2.921 1.00 0.00 O ATOM 260 CB TYR A 16 9.384 7.433 -2.226 1.00 0.00 C ATOM 261 CG TYR A 16 9.766 6.218 -1.413 1.00 0.00 C ATOM 262 CD1 TYR A 16 8.909 5.132 -1.320 1.00 0.00 C ATOM 263 CD2 TYR A 16 10.979 6.160 -0.742 1.00 0.00 C ATOM 264 CE1 TYR A 16 9.250 4.016 -0.578 1.00 0.00 C ATOM 265 CE2 TYR A 16 11.329 5.049 0.002 1.00 0.00 C ATOM 266 CZ TYR A 16 10.461 3.980 0.081 1.00 0.00 C ATOM 267 OH TYR A 16 10.805 2.872 0.821 1.00 0.00 O ATOM 0 H TYR A 16 8.311 7.018 0.023 1.00 0.00 H new ATOM 0 HA TYR A 16 8.386 9.211 -1.579 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.228 7.127 -3.261 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.220 8.133 -2.223 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.960 5.158 -1.835 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.660 6.996 -0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.572 3.178 -0.515 1.00 0.00 H new ATOM 0 HE2 TYR A 16 12.277 5.018 0.519 1.00 0.00 H new ATOM 0 HH TYR A 16 11.690 3.007 1.220 1.00 0.00 H new ATOM 277 N ALA A 17 6.829 9.149 -3.522 1.00 0.00 N ATOM 278 CA ALA A 17 5.803 9.191 -4.556 1.00 0.00 C ATOM 279 C ALA A 17 5.845 10.514 -5.315 1.00 0.00 C ATOM 280 O ALA A 17 4.807 11.054 -5.697 1.00 0.00 O ATOM 281 CB ALA A 17 4.428 8.977 -3.938 1.00 0.00 C ATOM 0 H ALA A 17 7.363 10.012 -3.422 1.00 0.00 H new ATOM 0 HA ALA A 17 6.000 8.389 -5.267 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.669 9.010 -4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.398 8.006 -3.444 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.231 9.762 -3.207 1.00 0.00 H new ATOM 287 N ALA A 18 7.052 11.029 -5.528 1.00 0.00 N ATOM 288 CA ALA A 18 7.232 12.290 -6.240 1.00 0.00 C ATOM 289 C ALA A 18 8.713 12.624 -6.393 1.00 0.00 C ATOM 290 O ALA A 18 9.574 11.762 -6.217 1.00 0.00 O ATOM 291 CB ALA A 18 6.505 13.413 -5.513 1.00 0.00 C ATOM 0 H ALA A 18 7.920 10.593 -5.218 1.00 0.00 H new ATOM 0 HA ALA A 18 6.806 12.184 -7.238 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.647 14.348 -6.054 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.441 13.183 -5.459 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.906 13.513 -4.504 1.00 0.00 H new ATOM 297 N ARG A 19 9.005 13.880 -6.721 1.00 0.00 N ATOM 298 CA ARG A 19 10.384 14.326 -6.896 1.00 0.00 C ATOM 299 C ARG A 19 11.217 14.031 -5.651 1.00 0.00 C ATOM 300 O ARG A 19 12.429 13.831 -5.737 1.00 0.00 O ATOM 301 CB ARG A 19 10.422 15.825 -7.204 1.00 0.00 C ATOM 302 CG ARG A 19 10.404 16.141 -8.691 1.00 0.00 C ATOM 303 CD ARG A 19 11.116 17.451 -8.990 1.00 0.00 C ATOM 304 NE ARG A 19 10.357 18.608 -8.520 1.00 0.00 N ATOM 305 CZ ARG A 19 10.611 19.861 -8.890 1.00 0.00 C ATOM 306 NH1 ARG A 19 11.602 20.124 -9.732 1.00 0.00 N ATOM 307 NH2 ARG A 19 9.870 20.854 -8.417 1.00 0.00 N ATOM 0 H ARG A 19 8.305 14.607 -6.871 1.00 0.00 H new ATOM 0 HA ARG A 19 10.812 13.777 -7.735 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.568 16.307 -6.728 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.319 16.256 -6.760 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.882 15.331 -9.242 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.373 16.198 -9.040 1.00 0.00 H new ATOM 0 HD2 ARG A 19 12.098 17.446 -8.517 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.280 17.537 -10.064 1.00 0.00 H new ATOM 0 HE ARG A 19 9.588 18.446 -7.870 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.174 19.364 -10.100 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.792 21.086 -10.012 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.106 20.657 -7.770 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.064 21.815 -8.700 1.00 0.00 H new ATOM 321 N ARG A 20 10.559 14.004 -4.496 1.00 0.00 N ATOM 322 CA ARG A 20 11.240 13.734 -3.235 1.00 0.00 C ATOM 323 C ARG A 20 11.597 12.255 -3.116 1.00 0.00 C ATOM 324 O ARG A 20 10.726 11.388 -3.191 1.00 0.00 O ATOM 325 CB ARG A 20 10.360 14.157 -2.056 1.00 0.00 C ATOM 326 CG ARG A 20 11.116 14.910 -0.973 1.00 0.00 C ATOM 327 CD ARG A 20 10.994 16.415 -1.152 1.00 0.00 C ATOM 328 NE ARG A 20 12.257 17.101 -0.890 1.00 0.00 N ATOM 329 CZ ARG A 20 12.507 18.358 -1.253 1.00 0.00 C ATOM 330 NH1 ARG A 20 11.585 19.068 -1.890 1.00 0.00 N ATOM 331 NH2 ARG A 20 13.682 18.905 -0.975 1.00 0.00 N ATOM 0 H ARG A 20 9.556 14.166 -4.408 1.00 0.00 H new ATOM 0 HA ARG A 20 12.163 14.314 -3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.549 14.785 -2.425 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.902 13.270 -1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.730 14.626 0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.168 14.624 -0.996 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.666 16.634 -2.168 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.227 16.799 -0.480 1.00 0.00 H new ATOM 0 HE ARG A 20 12.990 16.588 -0.401 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.679 18.652 -2.104 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.782 20.030 -2.165 1.00 0.00 H new ATOM 0 HH21 ARG A 20 14.393 18.363 -0.484 1.00 0.00 H new ATOM 0 HH22 ARG A 20 13.875 19.867 -1.252 1.00 0.00 H new ATOM 345 N LEU A 21 12.883 11.976 -2.927 1.00 0.00 N ATOM 346 CA LEU A 21 13.356 10.602 -2.796 1.00 0.00 C ATOM 347 C LEU A 21 14.707 10.559 -2.090 1.00 0.00 C ATOM 348 O LEU A 21 14.906 9.783 -1.154 1.00 0.00 O ATOM 349 CB LEU A 21 13.461 9.944 -4.174 1.00 0.00 C ATOM 350 CG LEU A 21 12.359 8.930 -4.493 1.00 0.00 C ATOM 351 CD1 LEU A 21 11.270 9.572 -5.339 1.00 0.00 C ATOM 352 CD2 LEU A 21 12.940 7.716 -5.201 1.00 0.00 C ATOM 0 H LEU A 21 13.616 12.682 -2.861 1.00 0.00 H new ATOM 0 HA LEU A 21 12.635 10.049 -2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.447 10.725 -4.935 1.00 0.00 H new ATOM 0 HB3 LEU A 21 14.427 9.444 -4.248 1.00 0.00 H new ATOM 0 HG LEU A 21 11.914 8.600 -3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.496 8.836 -5.555 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.833 10.409 -4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.700 9.932 -6.274 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.142 7.006 -5.420 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.412 8.029 -6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.682 7.241 -4.559 1.00 0.00 H new ATOM 364 N ALA A 22 15.634 11.397 -2.545 1.00 0.00 N ATOM 365 CA ALA A 22 16.967 11.455 -1.957 1.00 0.00 C ATOM 366 C ALA A 22 16.970 12.295 -0.685 1.00 0.00 C ATOM 367 O ALA A 22 17.720 12.017 0.252 1.00 0.00 O ATOM 368 CB ALA A 22 17.962 12.013 -2.963 1.00 0.00 C ATOM 0 H ALA A 22 15.486 12.045 -3.319 1.00 0.00 H new ATOM 0 HA ALA A 22 17.265 10.441 -1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 22 18.953 12.051 -2.511 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.989 11.371 -3.843 1.00 0.00 H new ATOM 0 HB3 ALA A 22 17.658 13.018 -3.256 1.00 0.00 H new ATOM 374 N ASN A 23 16.129 13.323 -0.658 1.00 0.00 N ATOM 375 CA ASN A 23 16.034 14.204 0.500 1.00 0.00 C ATOM 376 C ASN A 23 17.369 14.890 0.772 1.00 0.00 C ATOM 377 O ASN A 23 17.536 16.050 0.340 1.00 0.00 O ATOM 378 CB ASN A 23 15.593 13.414 1.733 1.00 0.00 C ATOM 379 CG ASN A 23 14.723 14.235 2.665 1.00 0.00 C ATOM 380 OD1 ASN A 23 13.839 14.969 2.223 1.00 0.00 O ATOM 381 ND2 ASN A 23 14.971 14.116 3.965 1.00 0.00 N ATOM 382 OXT ASN A 23 18.235 14.262 1.416 1.00 0.00 O ATOM 0 H ASN A 23 15.503 13.567 -1.425 1.00 0.00 H new ATOM 0 HA ASN A 23 15.290 14.970 0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 23 15.045 12.527 1.416 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.474 13.068 2.274 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.419 14.645 4.640 1.00 0.00 H new ATOM 0 HD22 ASN A 23 15.714 13.496 4.288 1.00 0.00 H new TER 389 ASN A 23