USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 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+ -137:sc= 0.0214 (180deg=-0.126) USER MOD Single : A 9 SER OG : rot -92:sc= 0.415 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.41! USER MOD Single : A 18 GLN : amide:sc=-0.00658 X(o=-0.0066,f=0) USER MOD Single : A 21 HIS : no HD1:sc=-0.00906 X(o=-0.0091,f=-0.24) USER MOD Single : A 24 GLN : amide:sc= -0.203 K(o=-0.2,f=-2.1!) 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 -0.085 0.090 -2.293 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 4.246 -1.142 -1.995 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.120 -0.165 -1.632 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.561 -1.994 -3.007 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.361 -0.035 -2.310 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.802 -1.864 -3.685 1.00 0.00 C ATOM 11 CZ PHE A 1 6.676 -0.888 -3.321 1.00 0.00 C ATOM 0 H1 PHE A 1 1.761 0.669 0.667 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.343 0.286 -0.185 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.335 -0.955 0.411 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 3.096 -1.597 -0.240 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.328 -2.073 -1.741 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.870 0.512 -0.828 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.867 -2.770 -3.295 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.055 0.741 -2.023 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.052 -2.540 -4.489 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.621 -0.790 -3.835 1.00 0.00 H new ATOM 21 N LEU A 2 1.729 -0.102 -3.629 1.00 0.00 N ATOM 22 CA LEU A 2 0.958 -0.133 -4.860 1.00 0.00 C ATOM 23 C LEU A 2 0.920 -1.565 -5.397 1.00 0.00 C ATOM 24 O LEU A 2 -0.136 -2.194 -5.425 1.00 0.00 O ATOM 25 CB LEU A 2 1.506 0.885 -5.861 1.00 0.00 C ATOM 26 CG LEU A 2 0.560 2.026 -6.244 1.00 0.00 C ATOM 27 CD1 LEU A 2 0.464 3.059 -5.120 1.00 0.00 C ATOM 28 CD2 LEU A 2 0.977 2.661 -7.572 1.00 0.00 C ATOM 0 H LEU A 2 2.739 -0.164 -3.757 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.074 0.164 -4.671 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.417 1.318 -5.447 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.790 0.355 -6.770 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.438 1.610 -6.385 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.214 3.859 -5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.086 2.580 -4.217 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.452 3.475 -4.923 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.289 3.469 -7.821 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.988 3.060 -7.483 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.952 1.908 -8.359 1.00 0.00 H new ATOM 40 N PRO A 3 2.117 -2.051 -5.822 1.00 0.00 N ATOM 41 CA PRO A 3 2.227 -3.389 -6.380 1.00 0.00 C ATOM 42 C PRO A 3 2.147 -4.449 -5.280 1.00 0.00 C ATOM 43 O PRO A 3 1.396 -5.417 -5.399 1.00 0.00 O ATOM 44 CB PRO A 3 3.554 -3.399 -7.120 1.00 0.00 C ATOM 45 CG PRO A 3 4.350 -2.229 -6.564 1.00 0.00 C ATOM 46 CD PRO A 3 3.394 -1.343 -5.783 1.00 0.00 C ATOM 0 HA PRO A 3 1.408 -3.632 -7.057 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.082 -4.340 -6.963 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.403 -3.293 -8.194 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.153 -2.586 -5.919 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.817 -1.667 -7.373 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.736 -1.199 -4.758 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.313 -0.354 -6.234 1.00 0.00 H new ATOM 54 N LEU A 4 2.931 -4.232 -4.234 1.00 0.00 N ATOM 55 CA LEU A 4 2.982 -5.174 -3.129 1.00 0.00 C ATOM 56 C LEU A 4 1.621 -5.209 -2.431 1.00 0.00 C ATOM 57 O LEU A 4 1.340 -6.123 -1.657 1.00 0.00 O ATOM 58 CB LEU A 4 4.145 -4.838 -2.193 1.00 0.00 C ATOM 59 CG LEU A 4 5.504 -5.429 -2.574 1.00 0.00 C ATOM 60 CD1 LEU A 4 6.003 -4.847 -3.899 1.00 0.00 C ATOM 61 CD2 LEU A 4 6.520 -5.239 -1.446 1.00 0.00 C ATOM 0 H LEU A 4 3.536 -3.418 -4.129 1.00 0.00 H new ATOM 0 HA LEU A 4 3.178 -6.182 -3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.244 -3.754 -2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.890 -5.181 -1.191 1.00 0.00 H new ATOM 0 HG LEU A 4 5.381 -6.502 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.971 -5.284 -4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.288 -5.076 -4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.106 -3.766 -3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.477 -5.668 -1.742 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.646 -4.175 -1.245 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.162 -5.739 -0.546 1.00 0.00 H new ATOM 73 N LEU A 5 0.813 -4.202 -2.728 1.00 0.00 N ATOM 74 CA LEU A 5 -0.515 -4.111 -2.147 1.00 0.00 C ATOM 75 C LEU A 5 -1.545 -4.627 -3.154 1.00 0.00 C ATOM 76 O LEU A 5 -2.436 -5.397 -2.798 1.00 0.00 O ATOM 77 CB LEU A 5 -0.791 -2.687 -1.660 1.00 0.00 C ATOM 78 CG LEU A 5 -1.616 -2.565 -0.377 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.987 -3.225 -0.542 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.851 -3.125 0.823 1.00 0.00 C ATOM 0 H LEU A 5 1.053 -3.442 -3.364 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.588 -4.745 -1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.164 -2.186 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.307 -2.147 -2.453 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.789 -1.507 -0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.553 -3.124 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.529 -2.740 -1.353 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.856 -4.282 -0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.460 -3.026 1.721 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.626 -4.178 0.652 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.079 -2.571 0.952 1.00 0.00 H new ATOM 92 N ILE A 6 -1.388 -4.182 -4.392 1.00 0.00 N ATOM 93 CA ILE A 6 -2.283 -4.602 -5.457 1.00 0.00 C ATOM 94 C ILE A 6 -2.230 -6.125 -5.592 1.00 0.00 C ATOM 95 O ILE A 6 -3.242 -6.763 -5.878 1.00 0.00 O ATOM 96 CB ILE A 6 -1.959 -3.858 -6.754 1.00 0.00 C ATOM 97 CG1 ILE A 6 -0.515 -4.119 -7.189 1.00 0.00 C ATOM 98 CG2 ILE A 6 -2.256 -2.363 -6.618 1.00 0.00 C ATOM 99 CD1 ILE A 6 -0.205 -3.414 -8.512 1.00 0.00 C ATOM 0 H ILE A 6 -0.655 -3.535 -4.681 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.313 -4.339 -5.214 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.607 -4.244 -7.541 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.170 -3.769 -6.417 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.352 -5.191 -7.297 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.017 -1.858 -7.554 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.312 -2.221 -6.389 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.651 -1.943 -5.814 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.827 -3.616 -8.799 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.876 -3.784 -9.287 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.345 -2.340 -8.393 1.00 0.00 H new ATOM 111 N LEU A 7 -1.038 -6.664 -5.380 1.00 0.00 N ATOM 112 CA LEU A 7 -0.840 -8.101 -5.469 1.00 0.00 C ATOM 113 C LEU A 7 -1.760 -8.801 -4.467 1.00 0.00 C ATOM 114 O LEU A 7 -2.382 -9.812 -4.790 1.00 0.00 O ATOM 115 CB LEU A 7 0.639 -8.450 -5.294 1.00 0.00 C ATOM 116 CG LEU A 7 1.568 -8.022 -6.432 1.00 0.00 C ATOM 117 CD1 LEU A 7 3.032 -8.282 -6.072 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.173 -8.698 -7.747 1.00 0.00 C ATOM 0 H LEU A 7 -0.200 -6.132 -5.147 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.114 -8.463 -6.460 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.993 -7.992 -4.371 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.725 -9.529 -5.168 1.00 0.00 H new ATOM 0 HG LEU A 7 1.457 -6.947 -6.576 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.671 -7.969 -6.898 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.293 -7.717 -5.177 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.177 -9.346 -5.884 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.849 -8.376 -8.539 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.236 -9.780 -7.633 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.152 -8.420 -8.007 1.00 0.00 H new ATOM 130 N GLY A 8 -1.817 -8.236 -3.270 1.00 0.00 N ATOM 131 CA GLY A 8 -2.655 -8.790 -2.220 1.00 0.00 C ATOM 132 C GLY A 8 -4.124 -8.813 -2.645 1.00 0.00 C ATOM 133 O GLY A 8 -4.794 -9.837 -2.522 1.00 0.00 O ATOM 0 H GLY A 8 -1.296 -7.400 -3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.326 -9.802 -1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.545 -8.198 -1.312 1.00 0.00 H new ATOM 137 N SER A 9 -4.582 -7.672 -3.139 1.00 0.00 N ATOM 138 CA SER A 9 -5.960 -7.549 -3.585 1.00 0.00 C ATOM 139 C SER A 9 -6.100 -8.096 -5.007 1.00 0.00 C ATOM 140 O SER A 9 -7.205 -8.165 -5.543 1.00 0.00 O ATOM 141 CB SER A 9 -6.429 -6.094 -3.527 1.00 0.00 C ATOM 142 OG SER A 9 -7.843 -5.984 -3.664 1.00 0.00 O ATOM 0 H SER A 9 -4.024 -6.824 -3.240 1.00 0.00 H new ATOM 0 HA SER A 9 -6.591 -8.133 -2.914 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.121 -5.651 -2.580 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.942 -5.524 -4.319 1.00 0.00 H new ATOM 0 HG SER A 9 -8.071 -5.853 -4.608 1.00 0.00 H new ATOM 148 N LEU A 10 -4.965 -8.472 -5.577 1.00 0.00 N ATOM 149 CA LEU A 10 -4.948 -9.016 -6.924 1.00 0.00 C ATOM 150 C LEU A 10 -5.850 -10.251 -6.982 1.00 0.00 C ATOM 151 O LEU A 10 -6.516 -10.490 -7.987 1.00 0.00 O ATOM 152 CB LEU A 10 -3.511 -9.283 -7.376 1.00 0.00 C ATOM 153 CG LEU A 10 -3.204 -8.985 -8.845 1.00 0.00 C ATOM 154 CD1 LEU A 10 -4.009 -9.900 -9.770 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.429 -7.506 -9.164 1.00 0.00 C ATOM 0 H LEU A 10 -4.050 -8.411 -5.130 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.351 -8.292 -7.632 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.840 -8.688 -6.757 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.279 -10.330 -7.182 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.149 -9.195 -9.022 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.772 -9.667 -10.808 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.755 -10.940 -9.564 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.074 -9.746 -9.598 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.203 -7.322 -10.214 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.468 -7.245 -8.965 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.776 -6.896 -8.540 1.00 0.00 H new ATOM 167 N LEU A 11 -5.842 -11.002 -5.890 1.00 0.00 N ATOM 168 CA LEU A 11 -6.644 -12.211 -5.808 1.00 0.00 C ATOM 169 C LEU A 11 -8.008 -11.872 -5.205 1.00 0.00 C ATOM 170 O LEU A 11 -8.739 -12.762 -4.773 1.00 0.00 O ATOM 171 CB LEU A 11 -5.889 -13.303 -5.047 1.00 0.00 C ATOM 172 CG LEU A 11 -4.878 -14.112 -5.863 1.00 0.00 C ATOM 173 CD1 LEU A 11 -5.542 -14.747 -7.086 1.00 0.00 C ATOM 174 CD2 LEU A 11 -3.672 -13.253 -6.247 1.00 0.00 C ATOM 0 H LEU A 11 -5.293 -10.797 -5.055 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.827 -12.616 -6.803 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.364 -12.840 -4.212 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.618 -13.993 -4.622 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.509 -14.926 -5.239 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.801 -15.316 -7.648 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.341 -15.413 -6.761 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.957 -13.965 -7.722 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.969 -13.851 -6.826 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.005 -12.405 -6.845 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.182 -12.890 -5.344 1.00 0.00 H new ATOM 186 N MET A 12 -8.311 -10.582 -5.194 1.00 0.00 N ATOM 187 CA MET A 12 -9.572 -10.114 -4.644 1.00 0.00 C ATOM 188 C MET A 12 -10.237 -9.104 -5.582 1.00 0.00 C ATOM 189 O MET A 12 -11.350 -9.331 -6.055 1.00 0.00 O ATOM 190 CB MET A 12 -9.325 -9.460 -3.283 1.00 0.00 C ATOM 191 CG MET A 12 -8.881 -10.498 -2.249 1.00 0.00 C ATOM 192 SD MET A 12 -8.586 -9.706 -0.677 1.00 0.00 S ATOM 193 CE MET A 12 -10.231 -9.767 0.014 1.00 0.00 C ATOM 0 H MET A 12 -7.705 -9.846 -5.557 1.00 0.00 H new ATOM 0 HA MET A 12 -10.237 -10.970 -4.530 1.00 0.00 H new ATOM 0 HB2 MET A 12 -8.562 -8.688 -3.380 1.00 0.00 H new ATOM 0 HB3 MET A 12 -10.235 -8.967 -2.941 1.00 0.00 H new ATOM 0 HG2 MET A 12 -9.647 -11.266 -2.141 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.974 -10.998 -2.590 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.227 -9.310 1.004 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.918 -9.223 -0.634 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.553 -10.805 0.095 1.00 0.00 H new ATOM 203 N THR A 13 -9.529 -8.011 -5.821 1.00 0.00 N ATOM 204 CA THR A 13 -10.046 -6.956 -6.677 1.00 0.00 C ATOM 205 C THR A 13 -8.896 -6.194 -7.338 1.00 0.00 C ATOM 206 O THR A 13 -8.024 -5.661 -6.653 1.00 0.00 O ATOM 207 CB THR A 13 -10.958 -6.066 -5.831 1.00 0.00 C ATOM 208 OG1 THR A 13 -11.693 -6.985 -5.028 1.00 0.00 O ATOM 209 CG2 THR A 13 -12.028 -5.361 -6.667 1.00 0.00 C ATOM 0 H THR A 13 -8.601 -7.832 -5.437 1.00 0.00 H new ATOM 0 HA THR A 13 -10.636 -7.365 -7.497 1.00 0.00 H new ATOM 0 HB THR A 13 -10.356 -5.321 -5.310 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.309 -6.492 -4.447 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.648 -4.742 -6.018 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.548 -4.732 -7.417 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.652 -6.105 -7.162 1.00 0.00 H new ATOM 217 N PRO A 14 -8.931 -6.166 -8.698 1.00 0.00 N ATOM 218 CA PRO A 14 -7.903 -5.478 -9.459 1.00 0.00 C ATOM 219 C PRO A 14 -8.091 -3.961 -9.388 1.00 0.00 C ATOM 220 O PRO A 14 -8.919 -3.470 -8.623 1.00 0.00 O ATOM 221 CB PRO A 14 -8.026 -6.026 -10.871 1.00 0.00 C ATOM 222 CG PRO A 14 -9.409 -6.651 -10.957 1.00 0.00 C ATOM 223 CD PRO A 14 -9.948 -6.787 -9.542 1.00 0.00 C ATOM 0 HA PRO A 14 -6.902 -5.650 -9.065 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.909 -5.233 -11.609 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.250 -6.765 -11.072 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.072 -6.030 -11.560 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.358 -7.626 -11.441 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.911 -6.287 -9.435 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.100 -7.833 -9.275 1.00 0.00 H new ATOM 231 N PRO A 15 -7.289 -3.243 -10.219 1.00 0.00 N ATOM 232 CA PRO A 15 -7.374 -1.793 -10.274 1.00 0.00 C ATOM 233 C PRO A 15 -8.622 -1.346 -11.037 1.00 0.00 C ATOM 234 O PRO A 15 -8.522 -0.627 -12.030 1.00 0.00 O ATOM 235 CB PRO A 15 -6.081 -1.348 -10.936 1.00 0.00 C ATOM 236 CG PRO A 15 -5.531 -2.575 -11.645 1.00 0.00 C ATOM 237 CD PRO A 15 -6.282 -3.790 -11.124 1.00 0.00 C ATOM 0 HA PRO A 15 -7.477 -1.340 -9.288 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.263 -0.538 -11.642 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.373 -0.974 -10.197 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.658 -2.481 -12.724 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.462 -2.677 -11.457 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.743 -4.350 -11.938 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.613 -4.476 -10.604 1.00 0.00 H new ATOM 245 N VAL A 16 -9.769 -1.791 -10.545 1.00 0.00 N ATOM 246 CA VAL A 16 -11.036 -1.440 -11.165 1.00 0.00 C ATOM 247 C VAL A 16 -11.255 0.069 -11.046 1.00 0.00 C ATOM 248 O VAL A 16 -11.584 0.731 -12.029 1.00 0.00 O ATOM 249 CB VAL A 16 -12.168 -2.260 -10.542 1.00 0.00 C ATOM 250 CG1 VAL A 16 -12.286 -1.980 -9.042 1.00 0.00 C ATOM 251 CG2 VAL A 16 -13.494 -1.993 -11.256 1.00 0.00 C ATOM 0 H VAL A 16 -9.848 -2.391 -9.724 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.023 -1.684 -12.227 1.00 0.00 H new ATOM 0 HB VAL A 16 -11.927 -3.315 -10.667 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -13.098 -2.575 -8.624 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -11.351 -2.244 -8.548 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.494 -0.922 -8.885 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -14.282 -2.588 -10.794 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -13.744 -0.935 -11.176 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -13.402 -2.266 -12.307 1.00 0.00 H new ATOM 261 N ILE A 17 -11.064 0.570 -9.834 1.00 0.00 N ATOM 262 CA ILE A 17 -11.227 1.990 -9.577 1.00 0.00 C ATOM 263 C ILE A 17 -10.396 2.786 -10.586 1.00 0.00 C ATOM 264 O ILE A 17 -10.749 3.910 -10.937 1.00 0.00 O ATOM 265 CB ILE A 17 -10.896 2.312 -8.118 1.00 0.00 C ATOM 266 CG1 ILE A 17 -9.447 1.943 -7.791 1.00 0.00 C ATOM 267 CG2 ILE A 17 -11.888 1.637 -7.169 1.00 0.00 C ATOM 268 CD1 ILE A 17 -9.100 2.314 -6.347 1.00 0.00 C ATOM 0 H ILE A 17 -10.798 0.017 -9.019 1.00 0.00 H new ATOM 0 HA ILE A 17 -12.267 2.285 -9.717 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.995 3.388 -7.974 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.297 0.874 -7.942 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.773 2.459 -8.475 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.630 1.882 -6.139 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.896 1.991 -7.385 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.845 0.557 -7.307 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.065 2.042 -6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.228 3.387 -6.206 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.760 1.778 -5.665 1.00 0.00 H new ATOM 280 N GLN A 18 -9.308 2.170 -11.024 1.00 0.00 N ATOM 281 CA GLN A 18 -8.402 2.823 -11.954 1.00 0.00 C ATOM 282 C GLN A 18 -8.788 2.487 -13.396 1.00 0.00 C ATOM 283 O GLN A 18 -8.734 3.347 -14.273 1.00 0.00 O ATOM 284 CB GLN A 18 -6.950 2.433 -11.670 1.00 0.00 C ATOM 285 CG GLN A 18 -6.558 2.789 -10.234 1.00 0.00 C ATOM 286 CD GLN A 18 -5.146 2.293 -9.913 1.00 0.00 C ATOM 287 OE1 GLN A 18 -4.166 2.696 -10.517 1.00 0.00 O ATOM 288 NE2 GLN A 18 -5.098 1.398 -8.930 1.00 0.00 N ATOM 0 H GLN A 18 -9.033 1.226 -10.752 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.488 3.901 -11.818 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.819 1.363 -11.832 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.289 2.945 -12.369 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -6.608 3.869 -10.097 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -7.270 2.346 -9.538 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.957 1.104 -8.466 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.202 1.006 -8.640 1.00 0.00 H new ATOM 297 N ALA A 19 -9.168 1.233 -13.596 1.00 0.00 N ATOM 298 CA ALA A 19 -9.552 0.770 -14.918 1.00 0.00 C ATOM 299 C ALA A 19 -10.696 1.637 -15.446 1.00 0.00 C ATOM 300 O ALA A 19 -10.620 2.165 -16.555 1.00 0.00 O ATOM 301 CB ALA A 19 -9.926 -0.712 -14.852 1.00 0.00 C ATOM 0 H ALA A 19 -9.218 0.524 -12.864 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.719 0.865 -15.614 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.214 -1.059 -15.844 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.070 -1.288 -14.500 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.761 -0.846 -14.164 1.00 0.00 H new ATOM 307 N ILE A 20 -11.731 1.758 -14.627 1.00 0.00 N ATOM 308 CA ILE A 20 -12.909 2.515 -15.016 1.00 0.00 C ATOM 309 C ILE A 20 -12.527 3.985 -15.201 1.00 0.00 C ATOM 310 O ILE A 20 -13.079 4.670 -16.061 1.00 0.00 O ATOM 311 CB ILE A 20 -14.042 2.296 -14.012 1.00 0.00 C ATOM 312 CG1 ILE A 20 -13.633 2.764 -12.613 1.00 0.00 C ATOM 313 CG2 ILE A 20 -14.504 0.837 -14.016 1.00 0.00 C ATOM 314 CD1 ILE A 20 -13.915 4.256 -12.430 1.00 0.00 C ATOM 0 H ILE A 20 -11.778 1.344 -13.696 1.00 0.00 H new ATOM 0 HA ILE A 20 -13.290 2.161 -15.974 1.00 0.00 H new ATOM 0 HB ILE A 20 -14.893 2.904 -14.319 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -14.177 2.193 -11.861 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -12.572 2.569 -12.456 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -15.310 0.709 -13.293 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -14.863 0.572 -15.011 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -13.669 0.190 -13.747 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -13.615 4.563 -11.428 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -13.351 4.826 -13.168 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -14.980 4.444 -12.564 1.00 0.00 H new ATOM 326 N HIS A 21 -11.584 4.426 -14.381 1.00 0.00 N ATOM 327 CA HIS A 21 -11.146 5.811 -14.420 1.00 0.00 C ATOM 328 C HIS A 21 -10.455 6.093 -15.756 1.00 0.00 C ATOM 329 O HIS A 21 -10.746 7.092 -16.411 1.00 0.00 O ATOM 330 CB HIS A 21 -10.262 6.136 -13.215 1.00 0.00 C ATOM 331 CG HIS A 21 -9.527 7.450 -13.328 1.00 0.00 C ATOM 332 ND1 HIS A 21 -10.124 8.604 -13.806 1.00 0.00 N ATOM 333 CD2 HIS A 21 -8.240 7.781 -13.020 1.00 0.00 C ATOM 334 CE1 HIS A 21 -9.227 9.579 -13.783 1.00 0.00 C ATOM 335 NE2 HIS A 21 -8.060 9.067 -13.296 1.00 0.00 N ATOM 0 H HIS A 21 -11.111 3.849 -13.686 1.00 0.00 H new ATOM 0 HA HIS A 21 -12.010 6.471 -14.351 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -10.881 6.154 -12.318 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -9.535 5.335 -13.085 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -7.494 7.111 -12.620 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -9.391 10.600 -14.095 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -7.192 9.587 -13.165 1.00 0.00 H new ATOM 344 N ASP A 22 -9.552 5.194 -16.119 1.00 0.00 N ATOM 345 CA ASP A 22 -8.802 5.344 -17.355 1.00 0.00 C ATOM 346 C ASP A 22 -9.775 5.385 -18.535 1.00 0.00 C ATOM 347 O ASP A 22 -9.689 6.270 -19.385 1.00 0.00 O ATOM 348 CB ASP A 22 -7.850 4.166 -17.568 1.00 0.00 C ATOM 349 CG ASP A 22 -6.521 4.521 -18.238 1.00 0.00 C ATOM 350 OD1 ASP A 22 -5.703 5.181 -17.561 1.00 0.00 O ATOM 351 OD2 ASP A 22 -6.353 4.126 -19.411 1.00 0.00 O ATOM 0 H ASP A 22 -9.323 4.359 -15.579 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.225 6.266 -17.289 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -7.641 3.708 -16.601 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.356 3.415 -18.174 1.00 0.00 H new ATOM 356 N ALA A 23 -10.679 4.416 -18.550 1.00 0.00 N ATOM 357 CA ALA A 23 -11.654 4.318 -19.622 1.00 0.00 C ATOM 358 C ALA A 23 -12.411 5.642 -19.739 1.00 0.00 C ATOM 359 O ALA A 23 -12.729 6.084 -20.842 1.00 0.00 O ATOM 360 CB ALA A 23 -12.586 3.134 -19.358 1.00 0.00 C ATOM 0 H ALA A 23 -10.756 3.692 -17.836 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.159 4.136 -20.576 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.318 3.061 -20.163 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.002 2.214 -19.313 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.103 3.282 -18.410 1.00 0.00 H new ATOM 366 N GLN A 24 -12.678 6.238 -18.587 1.00 0.00 N ATOM 367 CA GLN A 24 -13.390 7.505 -18.546 1.00 0.00 C ATOM 368 C GLN A 24 -12.466 8.646 -18.977 1.00 0.00 C ATOM 369 O GLN A 24 -12.821 9.444 -19.843 1.00 0.00 O ATOM 370 CB GLN A 24 -13.969 7.764 -17.154 1.00 0.00 C ATOM 371 CG GLN A 24 -15.282 7.003 -16.957 1.00 0.00 C ATOM 372 CD GLN A 24 -16.457 7.771 -17.566 1.00 0.00 C ATOM 373 OE1 GLN A 24 -16.565 7.940 -18.769 1.00 0.00 O ATOM 374 NE2 GLN A 24 -17.329 8.225 -16.670 1.00 0.00 N ATOM 0 H GLN A 24 -12.414 5.867 -17.674 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.224 7.454 -19.246 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -13.250 7.458 -16.394 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -14.140 8.832 -17.020 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.208 6.018 -17.418 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.459 6.844 -15.893 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.179 8.048 -15.677 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.148 8.750 -16.976 1.00 0.00 H new ATOM 383 N ARG A 25 -11.298 8.688 -18.352 1.00 0.00 N ATOM 384 CA ARG A 25 -10.322 9.719 -18.659 1.00 0.00 C ATOM 385 C ARG A 25 -9.867 9.603 -20.115 1.00 0.00 C ATOM 386 O ARG A 25 -9.721 8.499 -20.637 1.00 0.00 O ATOM 387 CB ARG A 25 -9.102 9.613 -17.741 1.00 0.00 C ATOM 388 CG ARG A 25 -7.824 10.016 -18.479 1.00 0.00 C ATOM 389 CD ARG A 25 -6.822 8.861 -18.513 1.00 0.00 C ATOM 390 NE ARG A 25 -7.362 7.746 -19.324 1.00 0.00 N ATOM 391 CZ ARG A 25 -6.617 6.965 -20.117 1.00 0.00 C ATOM 392 NH1 ARG A 25 -5.296 7.171 -20.212 1.00 0.00 N ATOM 393 NH2 ARG A 25 -7.193 5.977 -20.817 1.00 0.00 N ATOM 0 H ARG A 25 -11.006 8.024 -17.634 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.800 10.686 -18.500 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.241 10.254 -16.870 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.007 8.591 -17.373 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.068 10.320 -19.497 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.373 10.879 -17.988 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.876 9.202 -18.933 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.616 8.518 -17.499 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.364 7.561 -19.276 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.858 7.923 -19.680 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.729 6.576 -20.816 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.198 5.820 -20.746 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.626 5.382 -21.421 1.00 0.00 H new TER 407 ARG A 25