USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 218 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 152:sc= -1.79 (180deg=-2.32) USER MOD Single : A 8 ASN : amide:sc= -0.0609 X(o=-0.061,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -31:sc= 0.0246 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.603 -3.945 3.774 1.00 0.00 N ATOM 2 CA MET A 1 16.519 -3.161 2.509 1.00 0.00 C ATOM 3 C MET A 1 16.213 -1.693 2.817 1.00 0.00 C ATOM 4 O MET A 1 15.067 -1.304 2.925 1.00 0.00 O ATOM 5 CB MET A 1 15.371 -3.798 1.726 1.00 0.00 C ATOM 6 CG MET A 1 15.778 -3.948 0.259 1.00 0.00 C ATOM 7 SD MET A 1 14.343 -4.462 -0.715 1.00 0.00 S ATOM 8 CE MET A 1 15.025 -6.028 -1.315 1.00 0.00 C ATOM 0 H1 MET A 1 16.811 -4.940 3.553 1.00 0.00 H new ATOM 0 H2 MET A 1 17.360 -3.558 4.373 1.00 0.00 H new ATOM 0 H3 MET A 1 15.697 -3.885 4.280 1.00 0.00 H new ATOM 0 HA MET A 1 17.453 -3.178 1.948 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.125 -4.772 2.148 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.476 -3.181 1.805 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.169 -3.003 -0.120 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.577 -4.684 0.165 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.292 -6.525 -1.950 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.931 -5.834 -1.890 1.00 0.00 H new ATOM 0 HE3 MET A 1 15.264 -6.670 -0.467 1.00 0.00 H new ATOM 20 N PRO A 2 17.261 -0.928 2.952 1.00 0.00 N ATOM 21 CA PRO A 2 17.118 0.517 3.256 1.00 0.00 C ATOM 22 C PRO A 2 16.628 1.280 2.021 1.00 0.00 C ATOM 23 O PRO A 2 16.535 0.734 0.939 1.00 0.00 O ATOM 24 CB PRO A 2 18.535 0.943 3.632 1.00 0.00 C ATOM 25 CG PRO A 2 19.431 -0.043 2.952 1.00 0.00 C ATOM 26 CD PRO A 2 18.665 -1.334 2.836 1.00 0.00 C ATOM 0 HA PRO A 2 16.392 0.720 4.044 1.00 0.00 H new ATOM 0 HB2 PRO A 2 18.743 1.960 3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.678 0.926 4.712 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.725 0.320 1.967 1.00 0.00 H new ATOM 0 HG3 PRO A 2 20.347 -0.189 3.524 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.860 -1.829 1.885 1.00 0.00 H new ATOM 0 HD3 PRO A 2 18.944 -2.035 3.623 1.00 0.00 H new ATOM 34 N GLY A 3 16.313 2.539 2.172 1.00 0.00 N ATOM 35 CA GLY A 3 15.829 3.332 1.005 1.00 0.00 C ATOM 36 C GLY A 3 14.657 2.605 0.344 1.00 0.00 C ATOM 37 O GLY A 3 14.465 2.676 -0.853 1.00 0.00 O ATOM 0 H GLY A 3 16.370 3.052 3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.518 4.325 1.330 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.637 3.471 0.286 1.00 0.00 H new ATOM 41 N THR A 4 13.874 1.904 1.116 1.00 0.00 N ATOM 42 CA THR A 4 12.718 1.168 0.534 1.00 0.00 C ATOM 43 C THR A 4 11.496 1.335 1.450 1.00 0.00 C ATOM 44 O THR A 4 10.373 1.432 0.997 1.00 0.00 O ATOM 45 CB THR A 4 13.107 -0.317 0.386 1.00 0.00 C ATOM 46 OG1 THR A 4 12.879 -0.729 -0.954 1.00 0.00 O ATOM 47 CG2 THR A 4 12.292 -1.209 1.333 1.00 0.00 C ATOM 0 H THR A 4 13.985 1.809 2.125 1.00 0.00 H new ATOM 0 HA THR A 4 12.461 1.565 -0.448 1.00 0.00 H new ATOM 0 HB THR A 4 14.161 -0.420 0.644 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.127 -1.672 -1.053 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.592 -2.249 1.202 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.474 -0.906 2.364 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.231 -1.106 1.106 1.00 0.00 H new ATOM 55 N ILE A 5 11.713 1.360 2.737 1.00 0.00 N ATOM 56 CA ILE A 5 10.577 1.511 3.688 1.00 0.00 C ATOM 57 C ILE A 5 9.795 2.782 3.356 1.00 0.00 C ATOM 58 O ILE A 5 8.594 2.758 3.189 1.00 0.00 O ATOM 59 CB ILE A 5 11.120 1.614 5.115 1.00 0.00 C ATOM 60 CG1 ILE A 5 12.088 0.458 5.381 1.00 0.00 C ATOM 61 CG2 ILE A 5 9.961 1.547 6.112 1.00 0.00 C ATOM 62 CD1 ILE A 5 13.328 0.989 6.103 1.00 0.00 C ATOM 0 H ILE A 5 12.632 1.282 3.172 1.00 0.00 H new ATOM 0 HA ILE A 5 9.919 0.646 3.605 1.00 0.00 H new ATOM 0 HB ILE A 5 11.645 2.562 5.232 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.601 -0.307 5.986 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.375 -0.014 4.441 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.350 1.621 7.128 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.273 2.372 5.926 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.433 0.601 5.993 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.018 0.167 6.293 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.818 1.738 5.481 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.032 1.441 7.050 1.00 0.00 H new ATOM 74 N LYS A 6 10.471 3.891 3.264 1.00 0.00 N ATOM 75 CA LYS A 6 9.767 5.167 2.951 1.00 0.00 C ATOM 76 C LYS A 6 8.757 4.931 1.831 1.00 0.00 C ATOM 77 O LYS A 6 7.745 5.594 1.741 1.00 0.00 O ATOM 78 CB LYS A 6 10.787 6.221 2.516 1.00 0.00 C ATOM 79 CG LYS A 6 11.303 5.897 1.113 1.00 0.00 C ATOM 80 CD LYS A 6 12.345 6.940 0.704 1.00 0.00 C ATOM 81 CE LYS A 6 13.077 6.466 -0.553 1.00 0.00 C ATOM 82 NZ LYS A 6 14.288 5.764 -0.048 1.00 0.00 N ATOM 0 H LYS A 6 11.480 3.971 3.392 1.00 0.00 H new ATOM 0 HA LYS A 6 9.243 5.520 3.839 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.328 7.210 2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.618 6.249 3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.744 4.900 1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.477 5.893 0.401 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.861 7.898 0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 6 13.057 7.096 1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.452 5.799 -1.146 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.345 7.306 -1.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.577 5.035 -0.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.060 6.449 0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.074 5.316 0.866 1.00 0.00 H new ATOM 96 N GLU A 7 9.027 3.986 0.979 1.00 0.00 N ATOM 97 CA GLU A 7 8.081 3.700 -0.137 1.00 0.00 C ATOM 98 C GLU A 7 6.995 2.737 0.342 1.00 0.00 C ATOM 99 O GLU A 7 5.818 2.966 0.145 1.00 0.00 O ATOM 100 CB GLU A 7 8.842 3.058 -1.299 1.00 0.00 C ATOM 101 CG GLU A 7 10.079 3.895 -1.625 1.00 0.00 C ATOM 102 CD GLU A 7 9.767 4.834 -2.791 1.00 0.00 C ATOM 103 OE1 GLU A 7 9.299 4.350 -3.809 1.00 0.00 O ATOM 104 OE2 GLU A 7 10.003 6.023 -2.647 1.00 0.00 O ATOM 0 H GLU A 7 9.860 3.398 1.005 1.00 0.00 H new ATOM 0 HA GLU A 7 7.623 4.633 -0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 7 9.137 2.042 -1.037 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.197 2.987 -2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.382 4.472 -0.751 1.00 0.00 H new ATOM 0 HG3 GLU A 7 10.914 3.244 -1.882 1.00 0.00 H new ATOM 111 N ASN A 8 7.378 1.658 0.968 1.00 0.00 N ATOM 112 CA ASN A 8 6.367 0.680 1.457 1.00 0.00 C ATOM 113 C ASN A 8 5.422 1.367 2.444 1.00 0.00 C ATOM 114 O ASN A 8 4.371 0.854 2.773 1.00 0.00 O ATOM 115 CB ASN A 8 7.077 -0.475 2.150 1.00 0.00 C ATOM 116 CG ASN A 8 6.177 -1.712 2.137 1.00 0.00 C ATOM 117 OD1 ASN A 8 6.296 -2.555 1.268 1.00 0.00 O ATOM 118 ND2 ASN A 8 5.275 -1.858 3.067 1.00 0.00 N ATOM 0 H ASN A 8 8.349 1.412 1.162 1.00 0.00 H new ATOM 0 HA ASN A 8 5.791 0.300 0.613 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.018 -0.692 1.645 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.322 -0.202 3.176 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.669 -2.679 3.066 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.175 -1.151 3.796 1.00 0.00 H new ATOM 125 N ILE A 9 5.785 2.528 2.915 1.00 0.00 N ATOM 126 CA ILE A 9 4.907 3.253 3.877 1.00 0.00 C ATOM 127 C ILE A 9 3.976 4.182 3.107 1.00 0.00 C ATOM 128 O ILE A 9 2.986 4.660 3.624 1.00 0.00 O ATOM 129 CB ILE A 9 5.772 4.074 4.826 1.00 0.00 C ATOM 130 CG1 ILE A 9 6.795 3.151 5.486 1.00 0.00 C ATOM 131 CG2 ILE A 9 4.892 4.737 5.891 1.00 0.00 C ATOM 132 CD1 ILE A 9 6.108 2.281 6.542 1.00 0.00 C ATOM 0 H ILE A 9 6.653 3.007 2.675 1.00 0.00 H new ATOM 0 HA ILE A 9 4.316 2.537 4.448 1.00 0.00 H new ATOM 0 HB ILE A 9 6.291 4.855 4.271 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.267 2.520 4.733 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.586 3.742 5.948 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.516 5.322 6.566 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.167 5.392 5.408 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.366 3.969 6.458 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.844 1.626 7.008 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.657 2.919 7.302 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.333 1.678 6.069 1.00 0.00 H new ATOM 144 N ILE A 10 4.279 4.429 1.867 1.00 0.00 N ATOM 145 CA ILE A 10 3.406 5.314 1.051 1.00 0.00 C ATOM 146 C ILE A 10 2.809 4.466 -0.067 1.00 0.00 C ATOM 147 O ILE A 10 1.608 4.359 -0.213 1.00 0.00 O ATOM 148 CB ILE A 10 4.240 6.493 0.499 1.00 0.00 C ATOM 149 CG1 ILE A 10 3.541 7.809 0.859 1.00 0.00 C ATOM 150 CG2 ILE A 10 4.395 6.413 -1.026 1.00 0.00 C ATOM 151 CD1 ILE A 10 2.051 7.703 0.523 1.00 0.00 C ATOM 0 H ILE A 10 5.095 4.056 1.381 1.00 0.00 H new ATOM 0 HA ILE A 10 2.599 5.741 1.646 1.00 0.00 H new ATOM 0 HB ILE A 10 5.233 6.444 0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.671 8.024 1.920 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.991 8.635 0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.987 7.259 -1.376 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.897 5.483 -1.292 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.411 6.440 -1.494 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.553 8.638 0.779 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.931 7.508 -0.543 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.606 6.888 1.094 1.00 0.00 H new ATOM 163 N PHE A 11 3.648 3.837 -0.834 1.00 0.00 N ATOM 164 CA PHE A 11 3.154 2.966 -1.918 1.00 0.00 C ATOM 165 C PHE A 11 2.046 2.075 -1.345 1.00 0.00 C ATOM 166 O PHE A 11 1.141 1.660 -2.042 1.00 0.00 O ATOM 167 CB PHE A 11 4.342 2.133 -2.416 1.00 0.00 C ATOM 168 CG PHE A 11 3.911 0.728 -2.758 1.00 0.00 C ATOM 169 CD1 PHE A 11 3.390 0.447 -4.021 1.00 0.00 C ATOM 170 CD2 PHE A 11 4.034 -0.288 -1.802 1.00 0.00 C ATOM 171 CE1 PHE A 11 2.988 -0.857 -4.338 1.00 0.00 C ATOM 172 CE2 PHE A 11 3.633 -1.592 -2.116 1.00 0.00 C ATOM 173 CZ PHE A 11 3.111 -1.877 -3.385 1.00 0.00 C ATOM 0 H PHE A 11 4.663 3.892 -0.752 1.00 0.00 H new ATOM 0 HA PHE A 11 2.743 3.534 -2.752 1.00 0.00 H new ATOM 0 HB2 PHE A 11 4.780 2.607 -3.294 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.117 2.103 -1.650 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.297 1.234 -4.754 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.437 -0.066 -0.825 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.584 -1.076 -5.315 1.00 0.00 H new ATOM 0 HE2 PHE A 11 3.726 -2.378 -1.381 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.803 -2.883 -3.629 1.00 0.00 H new ATOM 183 N GLY A 12 2.110 1.793 -0.072 1.00 0.00 N ATOM 184 CA GLY A 12 1.059 0.947 0.556 1.00 0.00 C ATOM 185 C GLY A 12 -0.197 1.795 0.732 1.00 0.00 C ATOM 186 O GLY A 12 -1.292 1.380 0.414 1.00 0.00 O ATOM 0 H GLY A 12 2.845 2.112 0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.847 0.079 -0.069 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.401 0.570 1.520 1.00 0.00 H new ATOM 190 N VAL A 13 -0.036 2.995 1.215 1.00 0.00 N ATOM 191 CA VAL A 13 -1.209 3.889 1.392 1.00 0.00 C ATOM 192 C VAL A 13 -1.945 3.996 0.056 1.00 0.00 C ATOM 193 O VAL A 13 -3.104 4.353 -0.004 1.00 0.00 O ATOM 194 CB VAL A 13 -0.722 5.274 1.820 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.885 6.266 1.788 1.00 0.00 C ATOM 196 CG2 VAL A 13 -0.156 5.196 3.239 1.00 0.00 C ATOM 0 H VAL A 13 0.860 3.394 1.495 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.879 3.490 2.154 1.00 0.00 H new ATOM 0 HB VAL A 13 0.055 5.611 1.134 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.532 7.251 2.094 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.287 6.323 0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.666 5.933 2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.192 6.182 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.934 4.856 3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.678 4.494 3.260 1.00 0.00 H new ATOM 206 N SER A 14 -1.266 3.687 -1.015 1.00 0.00 N ATOM 207 CA SER A 14 -1.903 3.765 -2.357 1.00 0.00 C ATOM 208 C SER A 14 -2.259 2.355 -2.836 1.00 0.00 C ATOM 209 O SER A 14 -3.376 2.089 -3.236 1.00 0.00 O ATOM 210 CB SER A 14 -0.921 4.407 -3.339 1.00 0.00 C ATOM 211 OG SER A 14 -1.640 5.194 -4.278 1.00 0.00 O ATOM 0 H SER A 14 -0.293 3.383 -1.016 1.00 0.00 H new ATOM 0 HA SER A 14 -2.811 4.365 -2.300 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.205 5.027 -2.801 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.350 3.636 -3.856 1.00 0.00 H new ATOM 0 HG SER A 14 -1.012 5.607 -4.907 1.00 0.00 H new ATOM 217 N TYR A 15 -1.319 1.449 -2.801 1.00 0.00 N ATOM 218 CA TYR A 15 -1.604 0.058 -3.254 1.00 0.00 C ATOM 219 C TYR A 15 -2.493 -0.638 -2.228 1.00 0.00 C ATOM 220 O TYR A 15 -3.597 -1.048 -2.528 1.00 0.00 O ATOM 221 CB TYR A 15 -0.291 -0.706 -3.391 1.00 0.00 C ATOM 222 CG TYR A 15 -0.333 -1.567 -4.631 1.00 0.00 C ATOM 223 CD1 TYR A 15 -0.766 -1.024 -5.845 1.00 0.00 C ATOM 224 CD2 TYR A 15 0.065 -2.908 -4.564 1.00 0.00 C ATOM 225 CE1 TYR A 15 -0.802 -1.822 -6.995 1.00 0.00 C ATOM 226 CE2 TYR A 15 0.029 -3.707 -5.715 1.00 0.00 C ATOM 227 CZ TYR A 15 -0.405 -3.163 -6.930 1.00 0.00 C ATOM 228 OH TYR A 15 -0.442 -3.949 -8.064 1.00 0.00 O ATOM 0 H TYR A 15 -0.365 1.613 -2.478 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.114 0.084 -4.217 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.544 -0.007 -3.449 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.126 -1.327 -2.510 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.072 0.010 -5.895 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.399 -3.326 -3.626 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.136 -1.403 -7.933 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.336 -4.741 -5.665 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.133 -4.853 -7.846 1.00 0.00 H new ATOM 238 N ASP A 16 -2.034 -0.767 -1.012 1.00 0.00 N ATOM 239 CA ASP A 16 -2.876 -1.427 0.022 1.00 0.00 C ATOM 240 C ASP A 16 -4.260 -0.780 0.005 1.00 0.00 C ATOM 241 O ASP A 16 -5.232 -1.359 0.441 1.00 0.00 O ATOM 242 CB ASP A 16 -2.238 -1.258 1.403 1.00 0.00 C ATOM 243 CG ASP A 16 -0.970 -2.109 1.486 1.00 0.00 C ATOM 244 OD1 ASP A 16 -0.342 -2.304 0.459 1.00 0.00 O ATOM 245 OD2 ASP A 16 -0.648 -2.554 2.576 1.00 0.00 O ATOM 0 H ASP A 16 -1.120 -0.446 -0.693 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.960 -2.493 -0.192 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.997 -0.209 1.578 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.942 -1.558 2.180 1.00 0.00 H new ATOM 250 N GLU A 17 -4.354 0.419 -0.503 1.00 0.00 N ATOM 251 CA GLU A 17 -5.672 1.104 -0.564 1.00 0.00 C ATOM 252 C GLU A 17 -6.287 0.894 -1.951 1.00 0.00 C ATOM 253 O GLU A 17 -7.468 1.095 -2.152 1.00 0.00 O ATOM 254 CB GLU A 17 -5.479 2.604 -0.321 1.00 0.00 C ATOM 255 CG GLU A 17 -6.559 3.114 0.636 1.00 0.00 C ATOM 256 CD GLU A 17 -6.174 2.770 2.076 1.00 0.00 C ATOM 257 OE1 GLU A 17 -5.633 1.696 2.285 1.00 0.00 O ATOM 258 OE2 GLU A 17 -6.430 3.585 2.948 1.00 0.00 O ATOM 0 H GLU A 17 -3.571 0.953 -0.879 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.332 0.692 0.199 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.490 2.790 0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.531 3.145 -1.266 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.675 4.192 0.528 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.520 2.664 0.389 1.00 0.00 H new ATOM 265 N TYR A 18 -5.492 0.506 -2.915 1.00 0.00 N ATOM 266 CA TYR A 18 -6.038 0.306 -4.290 1.00 0.00 C ATOM 267 C TYR A 18 -6.316 -1.181 -4.552 1.00 0.00 C ATOM 268 O TYR A 18 -7.316 -1.534 -5.144 1.00 0.00 O ATOM 269 CB TYR A 18 -5.021 0.816 -5.313 1.00 0.00 C ATOM 270 CG TYR A 18 -5.463 2.162 -5.839 1.00 0.00 C ATOM 271 CD1 TYR A 18 -6.046 3.095 -4.974 1.00 0.00 C ATOM 272 CD2 TYR A 18 -5.287 2.475 -7.192 1.00 0.00 C ATOM 273 CE1 TYR A 18 -6.455 4.343 -5.463 1.00 0.00 C ATOM 274 CE2 TYR A 18 -5.696 3.723 -7.681 1.00 0.00 C ATOM 275 CZ TYR A 18 -6.279 4.656 -6.816 1.00 0.00 C ATOM 276 OH TYR A 18 -6.682 5.885 -7.297 1.00 0.00 O ATOM 0 H TYR A 18 -4.495 0.320 -2.810 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.974 0.858 -4.380 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.037 0.900 -4.852 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.929 0.106 -6.135 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.181 2.853 -3.930 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.836 1.755 -7.859 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.906 5.063 -4.796 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.561 3.965 -8.725 1.00 0.00 H new ATOM 0 HH TYR A 18 -6.487 5.941 -8.256 1.00 0.00 H new ATOM 286 N ARG A 19 -5.438 -2.052 -4.137 1.00 0.00 N ATOM 287 CA ARG A 19 -5.659 -3.507 -4.389 1.00 0.00 C ATOM 288 C ARG A 19 -6.390 -4.150 -3.205 1.00 0.00 C ATOM 289 O ARG A 19 -6.732 -5.315 -3.240 1.00 0.00 O ATOM 290 CB ARG A 19 -4.310 -4.201 -4.584 1.00 0.00 C ATOM 291 CG ARG A 19 -4.193 -4.691 -6.030 1.00 0.00 C ATOM 292 CD ARG A 19 -4.296 -6.217 -6.062 1.00 0.00 C ATOM 293 NE ARG A 19 -3.252 -6.767 -6.973 1.00 0.00 N ATOM 294 CZ ARG A 19 -3.203 -8.049 -7.213 1.00 0.00 C ATOM 295 NH1 ARG A 19 -2.980 -8.888 -6.238 1.00 0.00 N ATOM 296 NH2 ARG A 19 -3.375 -8.491 -8.428 1.00 0.00 N ATOM 0 H ARG A 19 -4.580 -1.822 -3.636 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.269 -3.619 -5.286 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.498 -3.511 -4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.218 -5.041 -3.895 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.982 -4.250 -6.640 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.243 -4.371 -6.458 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.168 -6.622 -5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.287 -6.518 -6.403 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.575 -6.141 -7.409 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.844 -8.542 -5.288 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.942 -9.890 -6.426 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.548 -7.835 -9.190 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.337 -9.493 -8.616 1.00 0.00 H new ATOM 310 N TYR A 20 -6.628 -3.412 -2.158 1.00 0.00 N ATOM 311 CA TYR A 20 -7.331 -3.999 -0.982 1.00 0.00 C ATOM 312 C TYR A 20 -8.827 -3.694 -1.072 1.00 0.00 C ATOM 313 O TYR A 20 -9.634 -4.560 -1.349 1.00 0.00 O ATOM 314 CB TYR A 20 -6.765 -3.395 0.303 1.00 0.00 C ATOM 315 CG TYR A 20 -7.285 -4.156 1.499 1.00 0.00 C ATOM 316 CD1 TYR A 20 -7.125 -5.544 1.571 1.00 0.00 C ATOM 317 CD2 TYR A 20 -7.923 -3.470 2.540 1.00 0.00 C ATOM 318 CE1 TYR A 20 -7.603 -6.247 2.683 1.00 0.00 C ATOM 319 CE2 TYR A 20 -8.400 -4.172 3.652 1.00 0.00 C ATOM 320 CZ TYR A 20 -8.240 -5.560 3.724 1.00 0.00 C ATOM 321 OH TYR A 20 -8.710 -6.252 4.822 1.00 0.00 O ATOM 0 H TYR A 20 -6.367 -2.430 -2.065 1.00 0.00 H new ATOM 0 HA TYR A 20 -7.182 -5.079 -0.974 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.676 -3.431 0.283 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -7.048 -2.345 0.377 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.633 -6.073 0.769 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.047 -2.399 2.484 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.481 -7.319 2.738 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.892 -3.643 4.455 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.124 -5.625 5.451 1.00 0.00 H new ATOM 331 N ARG A 21 -9.203 -2.468 -0.840 1.00 0.00 N ATOM 332 CA ARG A 21 -10.645 -2.108 -0.912 1.00 0.00 C ATOM 333 C ARG A 21 -11.254 -2.710 -2.178 1.00 0.00 C ATOM 334 O ARG A 21 -12.417 -3.056 -2.217 1.00 0.00 O ATOM 335 CB ARG A 21 -10.785 -0.585 -0.954 1.00 0.00 C ATOM 336 CG ARG A 21 -11.713 -0.129 0.172 1.00 0.00 C ATOM 337 CD ARG A 21 -11.343 1.294 0.594 1.00 0.00 C ATOM 338 NE ARG A 21 -12.441 2.224 0.212 1.00 0.00 N ATOM 339 CZ ARG A 21 -12.693 3.270 0.948 1.00 0.00 C ATOM 340 NH1 ARG A 21 -13.300 3.130 2.093 1.00 0.00 N ATOM 341 NH2 ARG A 21 -12.340 4.457 0.537 1.00 0.00 N ATOM 0 H ARG A 21 -8.574 -1.700 -0.604 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.164 -2.498 -0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.807 -0.116 -0.847 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.185 -0.272 -1.919 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.750 -0.163 -0.161 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.629 -0.805 1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.176 1.334 1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.412 1.597 0.115 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.996 2.043 -0.625 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.578 2.202 2.413 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.497 3.948 2.669 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.867 4.566 -0.360 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.537 5.276 1.113 1.00 0.00 H new ATOM 355 N SER A 22 -10.473 -2.836 -3.215 1.00 0.00 N ATOM 356 CA SER A 22 -11.003 -3.414 -4.483 1.00 0.00 C ATOM 357 C SER A 22 -11.467 -4.855 -4.245 1.00 0.00 C ATOM 358 O SER A 22 -12.167 -5.431 -5.053 1.00 0.00 O ATOM 359 CB SER A 22 -9.902 -3.403 -5.545 1.00 0.00 C ATOM 360 OG SER A 22 -10.484 -3.588 -6.829 1.00 0.00 O ATOM 0 H SER A 22 -9.490 -2.564 -3.240 1.00 0.00 H new ATOM 0 HA SER A 22 -11.849 -2.817 -4.824 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.359 -2.458 -5.512 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.179 -4.194 -5.344 1.00 0.00 H new ATOM 0 HG SER A 22 -11.290 -4.140 -6.747 1.00 0.00 H new ATOM 366 N VAL A 23 -11.080 -5.444 -3.144 1.00 0.00 N ATOM 367 CA VAL A 23 -11.500 -6.848 -2.863 1.00 0.00 C ATOM 368 C VAL A 23 -12.421 -6.877 -1.642 1.00 0.00 C ATOM 369 O VAL A 23 -13.183 -7.805 -1.449 1.00 0.00 O ATOM 370 CB VAL A 23 -10.263 -7.704 -2.582 1.00 0.00 C ATOM 371 CG1 VAL A 23 -10.648 -9.185 -2.605 1.00 0.00 C ATOM 372 CG2 VAL A 23 -9.207 -7.437 -3.655 1.00 0.00 C ATOM 0 H VAL A 23 -10.493 -5.015 -2.429 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.032 -7.243 -3.728 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.861 -7.449 -1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.766 -9.793 -2.405 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.402 -9.377 -1.842 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.051 -9.441 -3.585 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.325 -8.046 -3.457 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.611 -7.692 -4.635 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.931 -6.383 -3.640 1.00 0.00 H new ATOM 382 N ILE A 24 -12.354 -5.874 -0.812 1.00 0.00 N ATOM 383 CA ILE A 24 -13.222 -5.852 0.399 1.00 0.00 C ATOM 384 C ILE A 24 -14.469 -5.007 0.125 1.00 0.00 C ATOM 385 O ILE A 24 -15.522 -5.241 0.686 1.00 0.00 O ATOM 386 CB ILE A 24 -12.434 -5.256 1.570 1.00 0.00 C ATOM 387 CG1 ILE A 24 -11.447 -6.302 2.098 1.00 0.00 C ATOM 388 CG2 ILE A 24 -13.394 -4.853 2.692 1.00 0.00 C ATOM 389 CD1 ILE A 24 -10.587 -6.822 0.945 1.00 0.00 C ATOM 0 H ILE A 24 -11.737 -5.069 -0.919 1.00 0.00 H new ATOM 0 HA ILE A 24 -13.531 -6.867 0.648 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.892 -4.374 1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.813 -5.863 2.869 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -11.988 -7.126 2.562 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.827 -4.430 3.521 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.099 -4.111 2.318 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.940 -5.731 3.036 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.885 -7.566 1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.228 -7.277 0.190 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -10.034 -5.994 0.501 1.00 0.00 H new ATOM 401 N LYS A 25 -14.362 -4.027 -0.728 1.00 0.00 N ATOM 402 CA LYS A 25 -15.547 -3.175 -1.027 1.00 0.00 C ATOM 403 C LYS A 25 -15.537 -2.777 -2.504 1.00 0.00 C ATOM 404 O LYS A 25 -14.507 -2.459 -3.063 1.00 0.00 O ATOM 405 CB LYS A 25 -15.502 -1.915 -0.161 1.00 0.00 C ATOM 406 CG LYS A 25 -16.811 -1.138 -0.322 1.00 0.00 C ATOM 407 CD LYS A 25 -17.647 -1.275 0.952 1.00 0.00 C ATOM 408 CE LYS A 25 -17.848 0.105 1.584 1.00 0.00 C ATOM 409 NZ LYS A 25 -18.404 -0.160 2.944 1.00 0.00 N ATOM 0 H LYS A 25 -13.509 -3.780 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 25 -16.456 -3.735 -0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -15.353 -2.185 0.885 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.658 -1.290 -0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -16.600 -0.087 -0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -17.369 -1.518 -1.178 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -18.613 -1.724 0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -17.148 -1.940 1.657 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -16.906 0.651 1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -18.532 0.713 0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -18.566 0.743 3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -19.304 -0.674 2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.729 -0.734 3.489 1.00 0.00 H new ATOM 423 N ALA A 26 -16.676 -2.789 -3.140 1.00 0.00 N ATOM 424 CA ALA A 26 -16.728 -2.408 -4.579 1.00 0.00 C ATOM 425 C ALA A 26 -16.917 -0.896 -4.697 1.00 0.00 C ATOM 426 O ALA A 26 -17.415 -0.459 -5.722 1.00 0.00 O ATOM 427 CB ALA A 26 -17.898 -3.125 -5.255 1.00 0.00 C ATOM 428 OXT ALA A 26 -16.564 -0.200 -3.760 1.00 0.00 O ATOM 0 H ALA A 26 -17.572 -3.046 -2.726 1.00 0.00 H new ATOM 0 HA ALA A 26 -15.797 -2.697 -5.067 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.936 -2.846 -6.308 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -17.762 -4.203 -5.170 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -18.831 -2.837 -4.770 1.00 0.00 H new TER 434 ALA A 26