USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 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 PHE N :NH3+ -157:sc= 0.00234 (180deg=0) USER MOD Single : A 9 SER OG : rot -43:sc= 0.474 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00177 USER MOD Single : A 18 GLN :FLIP amide:sc= -3.41! C(o=-4.9!,f=-3.4!) USER MOD Single : A 21 HIS : no HD1:sc= -0.0273 X(o=-0.027,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA PHE A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C PHE A 1 1.131 0.000 -2.451 1.00 0.00 C ATOM 4 O PHE A 1 -0.087 -0.050 -2.291 1.00 0.00 O ATOM 5 CB PHE A 1 2.908 -1.282 -1.266 1.00 0.00 C ATOM 6 CG PHE A 1 4.324 -1.094 -1.814 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.199 -0.274 -1.172 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.707 -1.746 -2.945 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.513 -0.100 -1.682 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.021 -1.572 -3.454 1.00 0.00 C ATOM 11 CZ PHE A 1 6.896 -0.752 -2.812 1.00 0.00 C ATOM 0 H1 PHE A 1 1.920 0.383 0.762 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.475 0.590 -0.106 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.044 -0.973 0.236 1.00 0.00 H new ATOM 0 HA PHE A 1 2.696 0.892 -1.304 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.971 -1.679 -0.253 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.392 -2.029 -1.869 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.895 0.245 -0.275 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.012 -2.396 -3.456 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.208 0.550 -1.172 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.326 -2.091 -4.351 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.895 -0.619 -3.200 1.00 0.00 H new ATOM 21 N LEU A 2 1.732 0.057 -3.631 1.00 0.00 N ATOM 22 CA LEU A 2 0.961 0.086 -4.862 1.00 0.00 C ATOM 23 C LEU A 2 0.958 -1.310 -5.489 1.00 0.00 C ATOM 24 O LEU A 2 -0.082 -1.964 -5.551 1.00 0.00 O ATOM 25 CB LEU A 2 1.484 1.178 -5.797 1.00 0.00 C ATOM 26 CG LEU A 2 0.562 2.381 -6.005 1.00 0.00 C ATOM 27 CD1 LEU A 2 0.641 3.344 -4.819 1.00 0.00 C ATOM 28 CD2 LEU A 2 0.863 3.080 -7.332 1.00 0.00 C ATOM 0 H LEU A 2 2.743 0.084 -3.760 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.077 0.346 -4.655 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.436 1.538 -5.406 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.688 0.729 -6.769 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.465 2.019 -6.058 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.024 4.190 -4.992 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.339 2.826 -3.909 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.664 3.703 -4.709 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.194 3.931 -7.455 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.896 3.427 -7.334 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.714 2.380 -8.154 1.00 0.00 H new ATOM 40 N PRO A 3 2.164 -1.736 -5.951 1.00 0.00 N ATOM 41 CA PRO A 3 2.308 -3.037 -6.582 1.00 0.00 C ATOM 42 C PRO A 3 2.271 -4.158 -5.541 1.00 0.00 C ATOM 43 O PRO A 3 3.094 -4.189 -4.628 1.00 0.00 O ATOM 44 CB PRO A 3 3.627 -2.966 -7.333 1.00 0.00 C ATOM 45 CG PRO A 3 4.394 -1.805 -6.721 1.00 0.00 C ATOM 46 CD PRO A 3 3.419 -0.993 -5.884 1.00 0.00 C ATOM 0 HA PRO A 3 1.489 -3.267 -7.264 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.184 -3.898 -7.233 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.462 -2.806 -8.398 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.214 -2.172 -6.103 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.836 -1.185 -7.501 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.766 -0.895 -4.856 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.303 0.016 -6.279 1.00 0.00 H new ATOM 54 N LEU A 4 1.308 -5.051 -5.715 1.00 0.00 N ATOM 55 CA LEU A 4 1.200 -6.213 -4.849 1.00 0.00 C ATOM 56 C LEU A 4 0.390 -5.844 -3.605 1.00 0.00 C ATOM 57 O LEU A 4 0.597 -6.413 -2.534 1.00 0.00 O ATOM 58 CB LEU A 4 2.587 -6.778 -4.535 1.00 0.00 C ATOM 59 CG LEU A 4 2.628 -8.231 -4.059 1.00 0.00 C ATOM 60 CD1 LEU A 4 2.250 -9.190 -5.190 1.00 0.00 C ATOM 61 CD2 LEU A 4 3.990 -8.571 -3.450 1.00 0.00 C ATOM 0 H LEU A 4 0.596 -4.993 -6.443 1.00 0.00 H new ATOM 0 HA LEU A 4 0.661 -7.015 -5.354 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.203 -6.692 -5.430 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.047 -6.153 -3.770 1.00 0.00 H new ATOM 0 HG LEU A 4 1.884 -8.353 -3.272 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.287 -10.216 -4.825 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.241 -8.964 -5.536 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.952 -9.073 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.992 -9.610 -3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.769 -8.427 -4.198 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.180 -7.919 -2.598 1.00 0.00 H new ATOM 73 N LEU A 5 -0.514 -4.893 -3.787 1.00 0.00 N ATOM 74 CA LEU A 5 -1.355 -4.440 -2.692 1.00 0.00 C ATOM 75 C LEU A 5 -2.605 -3.766 -3.260 1.00 0.00 C ATOM 76 O LEU A 5 -3.723 -4.081 -2.855 1.00 0.00 O ATOM 77 CB LEU A 5 -0.558 -3.551 -1.736 1.00 0.00 C ATOM 78 CG LEU A 5 -0.989 -3.588 -0.268 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.441 -3.131 -0.112 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.756 -4.973 0.337 1.00 0.00 C ATOM 0 H LEU A 5 -0.683 -4.423 -4.677 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.692 -5.288 -2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.492 -3.840 -1.793 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.625 -2.522 -2.088 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.368 -2.886 0.288 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.723 -3.167 0.940 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.543 -2.110 -0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.093 -3.790 -0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.071 -4.972 1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.334 -5.713 -0.216 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.303 -5.222 0.278 1.00 0.00 H new ATOM 92 N ILE A 6 -2.374 -2.851 -4.190 1.00 0.00 N ATOM 93 CA ILE A 6 -3.468 -2.127 -4.816 1.00 0.00 C ATOM 94 C ILE A 6 -4.399 -3.121 -5.513 1.00 0.00 C ATOM 95 O ILE A 6 -5.606 -2.898 -5.590 1.00 0.00 O ATOM 96 CB ILE A 6 -2.928 -1.036 -5.742 1.00 0.00 C ATOM 97 CG1 ILE A 6 -2.079 -1.640 -6.863 1.00 0.00 C ATOM 98 CG2 ILE A 6 -2.162 0.026 -4.951 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.469 -0.544 -7.739 1.00 0.00 C ATOM 0 H ILE A 6 -1.446 -2.594 -4.525 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.062 -1.608 -4.063 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.775 -0.537 -6.212 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.285 -2.252 -6.434 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.694 -2.300 -7.475 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.789 0.790 -5.634 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.828 0.486 -4.221 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.323 -0.440 -4.434 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.870 -1.000 -8.528 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.266 0.050 -8.186 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.835 0.099 -7.128 1.00 0.00 H new ATOM 111 N LEU A 7 -3.802 -4.198 -6.003 1.00 0.00 N ATOM 112 CA LEU A 7 -4.561 -5.225 -6.696 1.00 0.00 C ATOM 113 C LEU A 7 -5.662 -5.749 -5.772 1.00 0.00 C ATOM 114 O LEU A 7 -6.828 -5.808 -6.160 1.00 0.00 O ATOM 115 CB LEU A 7 -3.629 -6.317 -7.223 1.00 0.00 C ATOM 116 CG LEU A 7 -3.013 -6.066 -8.601 1.00 0.00 C ATOM 117 CD1 LEU A 7 -1.865 -5.059 -8.513 1.00 0.00 C ATOM 118 CD2 LEU A 7 -2.576 -7.379 -9.254 1.00 0.00 C ATOM 0 H LEU A 7 -2.801 -4.381 -5.934 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.053 -4.808 -7.575 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.820 -6.454 -6.505 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.185 -7.254 -7.261 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.777 -5.627 -9.242 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.445 -4.899 -9.506 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.240 -4.114 -8.120 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.091 -5.446 -7.850 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.142 -7.172 -10.232 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.834 -7.869 -8.624 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.441 -8.032 -9.372 1.00 0.00 H new ATOM 130 N GLY A 8 -5.253 -6.117 -4.567 1.00 0.00 N ATOM 131 CA GLY A 8 -6.192 -6.628 -3.582 1.00 0.00 C ATOM 132 C GLY A 8 -7.331 -5.635 -3.343 1.00 0.00 C ATOM 133 O GLY A 8 -8.483 -6.033 -3.183 1.00 0.00 O ATOM 0 H GLY A 8 -4.285 -6.072 -4.250 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.600 -7.580 -3.923 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.671 -6.822 -2.644 1.00 0.00 H new ATOM 137 N SER A 9 -6.968 -4.360 -3.326 1.00 0.00 N ATOM 138 CA SER A 9 -7.946 -3.307 -3.114 1.00 0.00 C ATOM 139 C SER A 9 -8.429 -2.762 -4.460 1.00 0.00 C ATOM 140 O SER A 9 -8.917 -1.636 -4.538 1.00 0.00 O ATOM 141 CB SER A 9 -7.363 -2.178 -2.262 1.00 0.00 C ATOM 142 OG SER A 9 -8.362 -1.248 -1.852 1.00 0.00 O ATOM 0 H SER A 9 -6.010 -4.033 -3.456 1.00 0.00 H new ATOM 0 HA SER A 9 -8.794 -3.731 -2.576 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.879 -2.601 -1.382 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.593 -1.656 -2.830 1.00 0.00 H new ATOM 0 HG SER A 9 -8.953 -1.048 -2.608 1.00 0.00 H new ATOM 148 N LEU A 10 -8.276 -3.586 -5.485 1.00 0.00 N ATOM 149 CA LEU A 10 -8.681 -3.197 -6.825 1.00 0.00 C ATOM 150 C LEU A 10 -9.919 -3.998 -7.232 1.00 0.00 C ATOM 151 O LEU A 10 -10.054 -4.394 -8.388 1.00 0.00 O ATOM 152 CB LEU A 10 -7.510 -3.337 -7.801 1.00 0.00 C ATOM 153 CG LEU A 10 -7.142 -2.081 -8.592 1.00 0.00 C ATOM 154 CD1 LEU A 10 -8.320 -1.606 -9.446 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.626 -0.980 -7.664 1.00 0.00 C ATOM 0 H LEU A 10 -7.877 -4.522 -5.415 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.961 -2.144 -6.847 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.632 -3.659 -7.241 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.746 -4.132 -8.509 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.330 -2.333 -9.275 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.032 -0.712 -9.998 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.600 -2.391 -10.148 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.168 -1.376 -8.801 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.372 -0.098 -8.252 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.399 -0.723 -6.940 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.739 -1.334 -7.138 1.00 0.00 H new ATOM 167 N LEU A 11 -10.792 -4.212 -6.258 1.00 0.00 N ATOM 168 CA LEU A 11 -12.012 -4.964 -6.499 1.00 0.00 C ATOM 169 C LEU A 11 -13.205 -4.006 -6.500 1.00 0.00 C ATOM 170 O LEU A 11 -14.011 -4.014 -7.428 1.00 0.00 O ATOM 171 CB LEU A 11 -12.143 -6.108 -5.492 1.00 0.00 C ATOM 172 CG LEU A 11 -11.049 -7.176 -5.544 1.00 0.00 C ATOM 173 CD1 LEU A 11 -11.203 -8.176 -4.396 1.00 0.00 C ATOM 174 CD2 LEU A 11 -11.024 -7.870 -6.908 1.00 0.00 C ATOM 0 H LEU A 11 -10.679 -3.878 -5.301 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.981 -5.436 -7.481 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -12.160 -5.682 -4.489 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.106 -6.595 -5.648 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.085 -6.683 -5.415 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.413 -8.924 -4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.133 -7.650 -3.444 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.174 -8.667 -4.469 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.237 -8.624 -6.918 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.987 -8.347 -7.091 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.830 -7.133 -7.688 1.00 0.00 H new ATOM 186 N MET A 12 -13.279 -3.203 -5.448 1.00 0.00 N ATOM 187 CA MET A 12 -14.364 -2.246 -5.313 1.00 0.00 C ATOM 188 C MET A 12 -13.827 -0.815 -5.246 1.00 0.00 C ATOM 189 O MET A 12 -14.168 0.019 -6.083 1.00 0.00 O ATOM 190 CB MET A 12 -15.160 -2.553 -4.042 1.00 0.00 C ATOM 191 CG MET A 12 -15.916 -3.876 -4.176 1.00 0.00 C ATOM 192 SD MET A 12 -16.862 -4.191 -2.695 1.00 0.00 S ATOM 193 CE MET A 12 -15.677 -5.151 -1.768 1.00 0.00 C ATOM 0 H MET A 12 -12.606 -3.196 -4.682 1.00 0.00 H new ATOM 0 HA MET A 12 -15.010 -2.331 -6.187 1.00 0.00 H new ATOM 0 HB2 MET A 12 -14.484 -2.601 -3.188 1.00 0.00 H new ATOM 0 HB3 MET A 12 -15.865 -1.745 -3.846 1.00 0.00 H new ATOM 0 HG2 MET A 12 -16.579 -3.839 -5.040 1.00 0.00 H new ATOM 0 HG3 MET A 12 -15.213 -4.691 -4.348 1.00 0.00 H new ATOM 0 HE1 MET A 12 -16.109 -5.433 -0.808 1.00 0.00 H new ATOM 0 HE2 MET A 12 -15.419 -6.050 -2.328 1.00 0.00 H new ATOM 0 HE3 MET A 12 -14.778 -4.557 -1.601 1.00 0.00 H new ATOM 203 N THR A 13 -12.998 -0.574 -4.241 1.00 0.00 N ATOM 204 CA THR A 13 -12.404 0.739 -4.059 1.00 0.00 C ATOM 205 C THR A 13 -11.480 1.074 -5.232 1.00 0.00 C ATOM 206 O THR A 13 -10.663 0.249 -5.638 1.00 0.00 O ATOM 207 CB THR A 13 -11.694 0.754 -2.703 1.00 0.00 C ATOM 208 OG1 THR A 13 -12.683 0.287 -1.789 1.00 0.00 O ATOM 209 CG2 THR A 13 -11.381 2.172 -2.222 1.00 0.00 C ATOM 0 H THR A 13 -12.724 -1.266 -3.544 1.00 0.00 H new ATOM 0 HA THR A 13 -13.165 1.519 -4.052 1.00 0.00 H new ATOM 0 HB THR A 13 -10.769 0.182 -2.771 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.307 0.263 -0.884 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.878 2.126 -1.256 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.733 2.667 -2.945 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.309 2.735 -2.121 1.00 0.00 H new ATOM 217 N PRO A 14 -11.644 2.318 -5.756 1.00 0.00 N ATOM 218 CA PRO A 14 -10.835 2.771 -6.875 1.00 0.00 C ATOM 219 C PRO A 14 -9.415 3.113 -6.420 1.00 0.00 C ATOM 220 O PRO A 14 -9.108 3.053 -5.230 1.00 0.00 O ATOM 221 CB PRO A 14 -11.582 3.968 -7.441 1.00 0.00 C ATOM 222 CG PRO A 14 -12.530 4.424 -6.344 1.00 0.00 C ATOM 223 CD PRO A 14 -12.602 3.321 -5.301 1.00 0.00 C ATOM 0 HA PRO A 14 -10.703 2.004 -7.638 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.891 4.765 -7.716 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.130 3.696 -8.343 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.176 5.352 -5.895 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.519 4.626 -6.754 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.343 3.695 -4.310 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -13.608 2.906 -5.232 1.00 0.00 H new ATOM 231 N PRO A 15 -8.563 3.474 -7.417 1.00 0.00 N ATOM 232 CA PRO A 15 -7.184 3.832 -7.132 1.00 0.00 C ATOM 233 C PRO A 15 -7.098 5.226 -6.506 1.00 0.00 C ATOM 234 O PRO A 15 -6.447 6.115 -7.052 1.00 0.00 O ATOM 235 CB PRO A 15 -6.468 3.735 -8.468 1.00 0.00 C ATOM 236 CG PRO A 15 -7.556 3.782 -9.529 1.00 0.00 C ATOM 237 CD PRO A 15 -8.890 3.551 -8.838 1.00 0.00 C ATOM 0 HA PRO A 15 -6.721 3.172 -6.399 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.764 4.557 -8.594 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.894 2.811 -8.537 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.552 4.746 -10.038 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.382 3.020 -10.288 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.587 4.364 -9.040 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.362 2.632 -9.186 1.00 0.00 H new ATOM 245 N VAL A 16 -7.763 5.372 -5.370 1.00 0.00 N ATOM 246 CA VAL A 16 -7.767 6.641 -4.663 1.00 0.00 C ATOM 247 C VAL A 16 -6.326 7.058 -4.364 1.00 0.00 C ATOM 248 O VAL A 16 -5.947 8.205 -4.593 1.00 0.00 O ATOM 249 CB VAL A 16 -8.632 6.537 -3.405 1.00 0.00 C ATOM 250 CG1 VAL A 16 -10.109 6.370 -3.768 1.00 0.00 C ATOM 251 CG2 VAL A 16 -8.156 5.395 -2.505 1.00 0.00 C ATOM 0 H VAL A 16 -8.303 4.632 -4.921 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.210 7.421 -5.282 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.527 7.468 -2.848 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -10.702 6.298 -2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.440 7.230 -4.350 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.238 5.462 -4.357 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.788 5.343 -1.618 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.217 4.453 -3.050 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.124 5.574 -2.205 1.00 0.00 H new ATOM 261 N ILE A 17 -5.560 6.103 -3.856 1.00 0.00 N ATOM 262 CA ILE A 17 -4.163 6.350 -3.542 1.00 0.00 C ATOM 263 C ILE A 17 -3.499 7.063 -4.722 1.00 0.00 C ATOM 264 O ILE A 17 -2.555 7.830 -4.536 1.00 0.00 O ATOM 265 CB ILE A 17 -3.466 5.050 -3.138 1.00 0.00 C ATOM 266 CG1 ILE A 17 -3.730 3.945 -4.164 1.00 0.00 C ATOM 267 CG2 ILE A 17 -3.870 4.627 -1.724 1.00 0.00 C ATOM 268 CD1 ILE A 17 -2.840 2.728 -3.900 1.00 0.00 C ATOM 0 H ILE A 17 -5.881 5.156 -3.654 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.077 7.011 -2.679 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.391 5.229 -3.126 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.778 3.649 -4.124 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.544 4.325 -5.169 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.360 3.700 -1.462 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.590 5.408 -1.017 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.948 4.472 -1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.047 1.958 -4.643 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.793 3.022 -3.965 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.046 2.336 -2.904 1.00 0.00 H new ATOM 280 N GLN A 18 -4.018 6.785 -5.909 1.00 0.00 N ATOM 281 CA GLN A 18 -3.481 7.384 -7.119 1.00 0.00 C ATOM 282 C GLN A 18 -4.511 8.325 -7.748 1.00 0.00 C ATOM 283 O GLN A 18 -4.147 9.288 -8.420 1.00 0.00 O ATOM 284 CB GLN A 18 -3.042 6.308 -8.114 1.00 0.00 C ATOM 285 CG GLN A 18 -4.224 5.428 -8.528 1.00 0.00 C ATOM 286 CD GLN A 18 -3.773 4.316 -9.477 1.00 0.00 C ATOM 287 OE1 GLN A 18 -3.782 3.103 -8.932 1.00 0.00 O flip ATOM 288 NE2 GLN A 18 -3.440 4.544 -10.628 1.00 0.00 N flip ATOM 0 H GLN A 18 -4.805 6.153 -6.059 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.600 7.968 -6.852 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.608 6.779 -8.996 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.263 5.690 -7.667 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.684 4.991 -7.642 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.985 6.039 -9.014 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.456 5.500 -10.984 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.145 3.779 -11.235 1.00 0.00 H new ATOM 297 N ALA A 19 -5.776 8.012 -7.507 1.00 0.00 N ATOM 298 CA ALA A 19 -6.861 8.822 -8.035 1.00 0.00 C ATOM 299 C ALA A 19 -6.722 10.254 -7.515 1.00 0.00 C ATOM 300 O ALA A 19 -6.762 11.207 -8.292 1.00 0.00 O ATOM 301 CB ALA A 19 -8.201 8.191 -7.654 1.00 0.00 C ATOM 0 H ALA A 19 -6.074 7.209 -6.953 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.817 8.861 -9.123 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.015 8.798 -8.050 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.262 7.186 -8.072 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.283 8.138 -6.568 1.00 0.00 H new ATOM 307 N ILE A 20 -6.562 10.361 -6.204 1.00 0.00 N ATOM 308 CA ILE A 20 -6.458 11.662 -5.566 1.00 0.00 C ATOM 309 C ILE A 20 -5.099 12.282 -5.902 1.00 0.00 C ATOM 310 O ILE A 20 -4.962 13.504 -5.937 1.00 0.00 O ATOM 311 CB ILE A 20 -6.727 11.547 -4.065 1.00 0.00 C ATOM 312 CG1 ILE A 20 -5.417 11.460 -3.278 1.00 0.00 C ATOM 313 CG2 ILE A 20 -7.656 10.369 -3.763 1.00 0.00 C ATOM 314 CD1 ILE A 20 -4.696 10.140 -3.559 1.00 0.00 C ATOM 0 H ILE A 20 -6.502 9.567 -5.566 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.222 12.337 -5.951 1.00 0.00 H new ATOM 0 HB ILE A 20 -7.239 12.453 -3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.771 12.296 -3.547 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.623 11.546 -2.211 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.831 10.310 -2.689 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -8.606 10.513 -4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.194 9.444 -4.107 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.768 10.103 -2.988 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.335 9.307 -3.267 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.470 10.068 -4.623 1.00 0.00 H new ATOM 326 N HIS A 21 -4.130 11.411 -6.139 1.00 0.00 N ATOM 327 CA HIS A 21 -2.778 11.857 -6.433 1.00 0.00 C ATOM 328 C HIS A 21 -2.753 12.558 -7.792 1.00 0.00 C ATOM 329 O HIS A 21 -2.124 13.604 -7.943 1.00 0.00 O ATOM 330 CB HIS A 21 -1.791 10.691 -6.349 1.00 0.00 C ATOM 331 CG HIS A 21 -0.422 11.004 -6.903 1.00 0.00 C ATOM 332 ND1 HIS A 21 0.216 12.213 -6.686 1.00 0.00 N ATOM 333 CD2 HIS A 21 0.424 10.254 -7.666 1.00 0.00 C ATOM 334 CE1 HIS A 21 1.391 12.181 -7.296 1.00 0.00 C ATOM 335 NE2 HIS A 21 1.518 10.966 -7.904 1.00 0.00 N ATOM 0 H HIS A 21 -4.253 10.399 -6.134 1.00 0.00 H new ATOM 0 HA HIS A 21 -2.459 12.582 -5.684 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -1.689 10.389 -5.307 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -2.204 9.839 -6.889 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.235 9.250 -8.017 1.00 0.00 H new ATOM 0 HE1 HIS A 21 2.121 12.977 -7.310 1.00 0.00 H new ATOM 0 HE2 HIS A 21 2.321 10.656 -8.451 1.00 0.00 H new ATOM 344 N ASP A 22 -3.446 11.954 -8.747 1.00 0.00 N ATOM 345 CA ASP A 22 -3.504 12.504 -10.090 1.00 0.00 C ATOM 346 C ASP A 22 -4.128 13.900 -10.039 1.00 0.00 C ATOM 347 O ASP A 22 -3.604 14.840 -10.634 1.00 0.00 O ATOM 348 CB ASP A 22 -4.369 11.633 -11.004 1.00 0.00 C ATOM 349 CG ASP A 22 -3.868 11.512 -12.445 1.00 0.00 C ATOM 350 OD1 ASP A 22 -2.800 10.888 -12.624 1.00 0.00 O ATOM 351 OD2 ASP A 22 -4.565 12.045 -13.335 1.00 0.00 O ATOM 0 H ASP A 22 -3.972 11.090 -8.617 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.488 12.542 -10.483 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.435 10.634 -10.573 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.380 12.041 -11.020 1.00 0.00 H new ATOM 356 N ALA A 23 -5.238 13.991 -9.322 1.00 0.00 N ATOM 357 CA ALA A 23 -5.949 15.253 -9.201 1.00 0.00 C ATOM 358 C ALA A 23 -5.107 16.231 -8.379 1.00 0.00 C ATOM 359 O ALA A 23 -5.241 17.445 -8.525 1.00 0.00 O ATOM 360 CB ALA A 23 -7.326 15.005 -8.581 1.00 0.00 C ATOM 0 H ALA A 23 -5.663 13.212 -8.819 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.109 15.700 -10.182 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.860 15.951 -8.490 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.895 14.327 -9.217 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.206 14.560 -7.593 1.00 0.00 H new