USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 172:sc= -0.0629 (180deg=-0.176) USER MOD Single : A 1 MET N :NH3+ -123:sc= 0.00913 (180deg=-0.111) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 75:sc= 1.18 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 165:sc= 1.22 (180deg=1.05) USER MOD Single : A 19 THR OG1 : rot 78:sc= 1.2 USER MOD Single : A 21 ASN : amide:sc= -0.0198 K(o=-0.02,f=-3.4!) USER MOD Single : A 22 LYS NZ :NH3+ 135:sc= 1.24 (180deg=0.386) USER MOD Single : A 24 THR OG1 : rot 70:sc= 0.934 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.731 6.255 0.010 1.00 0.00 N ATOM 2 CA MET A 1 -16.344 5.347 1.013 1.00 0.00 C ATOM 3 C MET A 1 -15.247 4.662 1.844 1.00 0.00 C ATOM 4 O MET A 1 -14.192 4.323 1.294 1.00 0.00 O ATOM 5 CB MET A 1 -17.189 4.239 0.323 1.00 0.00 C ATOM 6 CG MET A 1 -18.416 4.807 -0.439 1.00 0.00 C ATOM 7 SD MET A 1 -19.270 3.486 -1.363 1.00 0.00 S ATOM 8 CE MET A 1 -19.587 2.146 -0.170 1.00 0.00 C ATOM 0 H1 MET A 1 -16.100 7.218 0.143 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.698 6.260 0.131 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.966 5.924 -0.947 1.00 0.00 H new ATOM 0 HA MET A 1 -16.988 5.951 1.652 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.558 3.687 -0.374 1.00 0.00 H new ATOM 0 HB3 MET A 1 -17.531 3.528 1.075 1.00 0.00 H new ATOM 0 HG2 MET A 1 -19.107 5.269 0.267 1.00 0.00 H new ATOM 0 HG3 MET A 1 -18.093 5.588 -1.127 1.00 0.00 H new ATOM 0 HE1 MET A 1 -20.221 1.389 -0.633 1.00 0.00 H new ATOM 0 HE2 MET A 1 -18.641 1.694 0.129 1.00 0.00 H new ATOM 0 HE3 MET A 1 -20.089 2.552 0.708 1.00 0.00 H new ATOM 19 N ALA A 2 -15.439 4.396 3.167 1.00 0.00 N ATOM 20 CA ALA A 2 -14.406 3.687 3.969 1.00 0.00 C ATOM 21 C ALA A 2 -14.059 2.325 3.361 1.00 0.00 C ATOM 22 O ALA A 2 -12.889 1.960 3.234 1.00 0.00 O ATOM 23 CB ALA A 2 -14.833 3.509 5.452 1.00 0.00 C ATOM 0 H ALA A 2 -16.277 4.655 3.688 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.517 4.318 3.947 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -14.047 2.986 5.997 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.998 4.487 5.903 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -15.754 2.928 5.498 1.00 0.00 H new ATOM 29 N GLN A 3 -15.078 1.533 2.940 1.00 0.00 N ATOM 30 CA GLN A 3 -14.859 0.242 2.240 1.00 0.00 C ATOM 31 C GLN A 3 -13.957 0.417 1.012 1.00 0.00 C ATOM 32 O GLN A 3 -13.007 -0.340 0.796 1.00 0.00 O ATOM 33 CB GLN A 3 -16.196 -0.422 1.799 1.00 0.00 C ATOM 34 CG GLN A 3 -17.084 -0.828 3.008 1.00 0.00 C ATOM 35 CD GLN A 3 -18.401 -1.431 2.500 1.00 0.00 C ATOM 36 OE1 GLN A 3 -18.502 -2.644 2.312 1.00 0.00 O ATOM 37 NE2 GLN A 3 -19.475 -0.632 2.237 1.00 0.00 N ATOM 0 H GLN A 3 -16.062 1.767 3.074 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.367 -0.413 2.960 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -16.748 0.269 1.162 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -15.979 -1.305 1.199 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -16.558 -1.551 3.632 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -17.288 0.043 3.631 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -19.410 0.375 2.387 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -20.343 -1.042 1.891 1.00 0.00 H new ATOM 46 N ASP A 4 -14.242 1.434 0.160 1.00 0.00 N ATOM 47 CA ASP A 4 -13.474 1.696 -1.086 1.00 0.00 C ATOM 48 C ASP A 4 -12.057 2.192 -0.772 1.00 0.00 C ATOM 49 O ASP A 4 -11.078 1.761 -1.394 1.00 0.00 O ATOM 50 CB ASP A 4 -14.197 2.707 -2.022 1.00 0.00 C ATOM 51 CG ASP A 4 -15.570 2.208 -2.500 1.00 0.00 C ATOM 52 OD1 ASP A 4 -16.261 1.431 -1.843 1.00 0.00 O ATOM 53 OD2 ASP A 4 -16.079 2.624 -3.670 1.00 0.00 O ATOM 0 H ASP A 4 -15.006 2.092 0.315 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.406 0.744 -1.613 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -14.324 3.654 -1.496 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.567 2.906 -2.889 1.00 0.00 H new ATOM 59 N ILE A 5 -11.907 3.112 0.210 1.00 0.00 N ATOM 60 CA ILE A 5 -10.587 3.575 0.716 1.00 0.00 C ATOM 61 C ILE A 5 -9.786 2.370 1.222 1.00 0.00 C ATOM 62 O ILE A 5 -8.650 2.111 0.804 1.00 0.00 O ATOM 63 CB ILE A 5 -10.749 4.677 1.815 1.00 0.00 C ATOM 64 CG1 ILE A 5 -11.310 5.992 1.184 1.00 0.00 C ATOM 65 CG2 ILE A 5 -9.402 4.959 2.544 1.00 0.00 C ATOM 66 CD1 ILE A 5 -11.866 6.977 2.247 1.00 0.00 C ATOM 0 H ILE A 5 -12.698 3.557 0.676 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.034 4.039 -0.101 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.457 4.307 2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.520 6.484 0.617 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.101 5.742 0.477 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.552 5.729 3.300 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.049 4.045 3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.661 5.300 1.821 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.242 7.872 1.752 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.676 6.499 2.797 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.070 7.252 2.939 1.00 0.00 H new ATOM 78 N ILE A 6 -10.371 1.561 2.128 1.00 0.00 N ATOM 79 CA ILE A 6 -9.676 0.384 2.711 1.00 0.00 C ATOM 80 C ILE A 6 -9.360 -0.632 1.608 1.00 0.00 C ATOM 81 O ILE A 6 -8.273 -1.210 1.568 1.00 0.00 O ATOM 82 CB ILE A 6 -10.499 -0.255 3.876 1.00 0.00 C ATOM 83 CG1 ILE A 6 -10.553 0.720 5.097 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.891 -1.622 4.310 1.00 0.00 C ATOM 85 CD1 ILE A 6 -11.663 0.343 6.114 1.00 0.00 C ATOM 0 H ILE A 6 -11.321 1.696 2.474 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.735 0.718 3.149 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.512 -0.433 3.515 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.587 0.718 5.602 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.723 1.735 4.739 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.484 -2.043 5.122 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.897 -2.308 3.463 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.866 -1.473 4.649 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.655 1.053 6.941 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.634 0.372 5.620 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.480 -0.661 6.496 1.00 0.00 H new ATOM 97 N SER A 7 -10.288 -0.866 0.650 1.00 0.00 N ATOM 98 CA SER A 7 -10.021 -1.725 -0.524 1.00 0.00 C ATOM 99 C SER A 7 -8.913 -1.095 -1.376 1.00 0.00 C ATOM 100 O SER A 7 -7.737 -1.467 -1.304 1.00 0.00 O ATOM 101 CB SER A 7 -11.321 -2.033 -1.328 1.00 0.00 C ATOM 102 OG SER A 7 -12.307 -2.646 -0.487 1.00 0.00 O ATOM 0 H SER A 7 -11.228 -0.471 0.669 1.00 0.00 H new ATOM 0 HA SER A 7 -9.664 -2.697 -0.184 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.720 -1.111 -1.751 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.089 -2.693 -2.164 1.00 0.00 H new ATOM 0 HG SER A 7 -12.699 -1.970 0.104 1.00 0.00 H new ATOM 108 N THR A 8 -9.253 -0.085 -2.207 1.00 0.00 N ATOM 109 CA THR A 8 -8.352 0.463 -3.245 1.00 0.00 C ATOM 110 C THR A 8 -7.162 1.152 -2.564 1.00 0.00 C ATOM 111 O THR A 8 -6.021 0.692 -2.705 1.00 0.00 O ATOM 112 CB THR A 8 -9.105 1.455 -4.185 1.00 0.00 C ATOM 113 OG1 THR A 8 -10.255 0.809 -4.753 1.00 0.00 O ATOM 114 CG2 THR A 8 -8.174 1.948 -5.328 1.00 0.00 C ATOM 0 H THR A 8 -10.163 0.375 -2.176 1.00 0.00 H new ATOM 0 HA THR A 8 -7.990 -0.356 -3.867 1.00 0.00 H new ATOM 0 HB THR A 8 -9.419 2.315 -3.594 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.725 1.436 -5.341 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.721 2.638 -5.970 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.311 2.457 -4.900 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.837 1.095 -5.916 1.00 0.00 H new ATOM 122 N ILE A 9 -7.355 2.268 -1.804 1.00 0.00 N ATOM 123 CA ILE A 9 -6.201 2.981 -1.203 1.00 0.00 C ATOM 124 C ILE A 9 -5.414 2.054 -0.272 1.00 0.00 C ATOM 125 O ILE A 9 -4.177 2.072 -0.273 1.00 0.00 O ATOM 126 CB ILE A 9 -6.573 4.353 -0.551 1.00 0.00 C ATOM 127 CG1 ILE A 9 -7.181 5.302 -1.634 1.00 0.00 C ATOM 128 CG2 ILE A 9 -5.323 4.998 0.118 1.00 0.00 C ATOM 129 CD1 ILE A 9 -7.622 6.680 -1.073 1.00 0.00 C ATOM 0 H ILE A 9 -8.267 2.678 -1.601 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.537 3.257 -2.023 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.318 4.188 0.227 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.445 5.458 -2.423 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.041 4.813 -2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.602 5.952 0.566 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.940 4.332 0.891 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.552 5.162 -0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.034 7.286 -1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.381 6.534 -0.305 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.761 7.189 -0.640 1.00 0.00 H new ATOM 141 N GLY A 10 -6.067 1.183 0.527 1.00 0.00 N ATOM 142 CA GLY A 10 -5.316 0.206 1.346 1.00 0.00 C ATOM 143 C GLY A 10 -4.476 -0.738 0.485 1.00 0.00 C ATOM 144 O GLY A 10 -3.289 -0.959 0.753 1.00 0.00 O ATOM 0 H GLY A 10 -7.081 1.135 0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.666 0.739 2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.015 -0.376 1.947 1.00 0.00 H new ATOM 148 N ASP A 11 -5.039 -1.314 -0.597 1.00 0.00 N ATOM 149 CA ASP A 11 -4.243 -2.152 -1.537 1.00 0.00 C ATOM 150 C ASP A 11 -3.077 -1.368 -2.156 1.00 0.00 C ATOM 151 O ASP A 11 -1.937 -1.846 -2.224 1.00 0.00 O ATOM 152 CB ASP A 11 -5.108 -2.814 -2.647 1.00 0.00 C ATOM 153 CG ASP A 11 -6.148 -3.797 -2.085 1.00 0.00 C ATOM 154 OD1 ASP A 11 -5.968 -4.422 -1.044 1.00 0.00 O ATOM 155 OD2 ASP A 11 -7.306 -4.015 -2.733 1.00 0.00 O ATOM 0 H ASP A 11 -6.024 -1.221 -0.845 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.830 -2.959 -0.931 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.619 -2.037 -3.215 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.456 -3.341 -3.344 1.00 0.00 H new ATOM 161 N LEU A 12 -3.306 -0.113 -2.606 1.00 0.00 N ATOM 162 CA LEU A 12 -2.187 0.757 -3.056 1.00 0.00 C ATOM 163 C LEU A 12 -1.146 0.899 -1.936 1.00 0.00 C ATOM 164 O LEU A 12 0.057 0.693 -2.144 1.00 0.00 O ATOM 165 CB LEU A 12 -2.659 2.159 -3.544 1.00 0.00 C ATOM 166 CG LEU A 12 -3.582 2.113 -4.802 1.00 0.00 C ATOM 167 CD1 LEU A 12 -4.141 3.535 -5.095 1.00 0.00 C ATOM 168 CD2 LEU A 12 -2.831 1.577 -6.053 1.00 0.00 C ATOM 0 H LEU A 12 -4.230 0.315 -2.668 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.734 0.268 -3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.192 2.655 -2.733 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.784 2.768 -3.770 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.401 1.427 -4.587 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.785 3.499 -5.974 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.717 3.883 -4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.314 4.220 -5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.510 1.561 -6.906 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.984 2.226 -6.275 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.472 0.567 -5.857 1.00 0.00 H new ATOM 180 N VAL A 13 -1.581 1.231 -0.701 1.00 0.00 N ATOM 181 CA VAL A 13 -0.720 1.292 0.509 1.00 0.00 C ATOM 182 C VAL A 13 0.060 -0.012 0.724 1.00 0.00 C ATOM 183 O VAL A 13 1.267 0.013 1.002 1.00 0.00 O ATOM 184 CB VAL A 13 -1.534 1.745 1.766 1.00 0.00 C ATOM 185 CG1 VAL A 13 -0.840 1.369 3.102 1.00 0.00 C ATOM 186 CG2 VAL A 13 -1.785 3.281 1.723 1.00 0.00 C ATOM 0 H VAL A 13 -2.554 1.468 -0.510 1.00 0.00 H new ATOM 0 HA VAL A 13 0.035 2.060 0.344 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.483 1.210 1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.451 1.709 3.938 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.719 0.287 3.157 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.139 1.847 3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.352 3.582 2.604 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.830 3.806 1.710 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.349 3.533 0.825 1.00 0.00 H new ATOM 196 N LYS A 14 -0.567 -1.200 0.588 1.00 0.00 N ATOM 197 CA LYS A 14 0.165 -2.495 0.671 1.00 0.00 C ATOM 198 C LYS A 14 1.331 -2.495 -0.321 1.00 0.00 C ATOM 199 O LYS A 14 2.468 -2.841 0.016 1.00 0.00 O ATOM 200 CB LYS A 14 -0.706 -3.756 0.387 1.00 0.00 C ATOM 201 CG LYS A 14 -1.820 -3.998 1.442 1.00 0.00 C ATOM 202 CD LYS A 14 -2.826 -5.071 0.936 1.00 0.00 C ATOM 203 CE LYS A 14 -4.131 -5.059 1.779 1.00 0.00 C ATOM 204 NZ LYS A 14 -5.152 -5.943 1.172 1.00 0.00 N ATOM 0 H LYS A 14 -1.569 -1.296 0.422 1.00 0.00 H new ATOM 0 HA LYS A 14 0.502 -2.565 1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.165 -3.655 -0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.059 -4.632 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.374 -4.324 2.382 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.346 -3.065 1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.065 -4.885 -0.111 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.366 -6.058 0.987 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.916 -5.387 2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.517 -4.042 1.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.909 -6.125 1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.554 -5.482 0.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.712 -6.844 0.896 1.00 0.00 H new ATOM 217 N TRP A 15 1.077 -2.094 -1.589 1.00 0.00 N ATOM 218 CA TRP A 15 2.125 -2.119 -2.643 1.00 0.00 C ATOM 219 C TRP A 15 3.194 -1.050 -2.378 1.00 0.00 C ATOM 220 O TRP A 15 4.399 -1.306 -2.515 1.00 0.00 O ATOM 221 CB TRP A 15 1.525 -1.998 -4.073 1.00 0.00 C ATOM 222 CG TRP A 15 0.203 -2.767 -4.222 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.858 -2.329 -4.951 1.00 0.00 C ATOM 224 CD2 TRP A 15 -0.214 -4.014 -3.615 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.923 -3.184 -4.815 1.00 0.00 N ATOM 226 CE2 TRP A 15 -1.535 -4.212 -3.995 1.00 0.00 C ATOM 227 CE3 TRP A 15 0.440 -4.949 -2.777 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -2.276 -5.324 -3.541 1.00 0.00 C ATOM 229 CZ3 TRP A 15 -0.287 -6.036 -2.327 1.00 0.00 C ATOM 230 CH2 TRP A 15 -1.640 -6.222 -2.701 1.00 0.00 C ATOM 0 H TRP A 15 0.169 -1.753 -1.907 1.00 0.00 H new ATOM 0 HA TRP A 15 2.611 -3.094 -2.597 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.358 -0.946 -4.306 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.245 -2.375 -4.799 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.862 -1.433 -5.553 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.840 -3.074 -5.247 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.475 -4.817 -2.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.304 -5.469 -3.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.187 -6.757 -1.677 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.183 -7.076 -2.326 1.00 0.00 H new ATOM 241 N ILE A 16 2.794 0.180 -1.982 1.00 0.00 N ATOM 242 CA ILE A 16 3.718 1.229 -1.465 1.00 0.00 C ATOM 243 C ILE A 16 4.569 0.708 -0.297 1.00 0.00 C ATOM 244 O ILE A 16 5.762 1.019 -0.177 1.00 0.00 O ATOM 245 CB ILE A 16 2.951 2.539 -1.090 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.336 3.198 -2.368 1.00 0.00 C ATOM 247 CG2 ILE A 16 3.883 3.552 -0.361 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.219 4.223 -2.035 1.00 0.00 C ATOM 0 H ILE A 16 1.819 0.479 -2.010 1.00 0.00 H new ATOM 0 HA ILE A 16 4.405 1.482 -2.272 1.00 0.00 H new ATOM 0 HB ILE A 16 2.145 2.268 -0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.125 3.697 -2.930 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.929 2.419 -3.013 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.320 4.452 -0.114 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.266 3.101 0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.717 3.813 -1.013 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.829 4.649 -2.959 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.414 3.722 -1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.629 5.019 -1.414 1.00 0.00 H new ATOM 260 N ILE A 17 3.991 -0.091 0.629 1.00 0.00 N ATOM 261 CA ILE A 17 4.748 -0.671 1.768 1.00 0.00 C ATOM 262 C ILE A 17 5.684 -1.787 1.302 1.00 0.00 C ATOM 263 O ILE A 17 6.854 -1.834 1.697 1.00 0.00 O ATOM 264 CB ILE A 17 3.821 -1.124 2.944 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.204 0.129 3.644 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.600 -1.985 3.983 1.00 0.00 C ATOM 267 CD1 ILE A 17 2.033 -0.237 4.595 1.00 0.00 C ATOM 0 H ILE A 17 3.005 -0.350 0.612 1.00 0.00 H new ATOM 0 HA ILE A 17 5.370 0.127 2.174 1.00 0.00 H new ATOM 0 HB ILE A 17 3.024 -1.740 2.529 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.980 0.644 4.210 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.847 0.826 2.886 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.927 -2.283 4.787 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.997 -2.874 3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.422 -1.401 4.396 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.641 0.670 5.055 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.242 -0.727 4.027 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.393 -0.912 5.372 1.00 0.00 H new ATOM 279 N ASP A 18 5.225 -2.729 0.452 1.00 0.00 N ATOM 280 CA ASP A 18 6.137 -3.723 -0.168 1.00 0.00 C ATOM 281 C ASP A 18 7.297 -2.991 -0.854 1.00 0.00 C ATOM 282 O ASP A 18 8.475 -3.175 -0.522 1.00 0.00 O ATOM 283 CB ASP A 18 5.407 -4.676 -1.159 1.00 0.00 C ATOM 284 CG ASP A 18 4.454 -5.644 -0.442 1.00 0.00 C ATOM 285 OD1 ASP A 18 3.839 -5.333 0.571 1.00 0.00 O ATOM 286 OD2 ASP A 18 4.261 -6.890 -0.911 1.00 0.00 O ATOM 0 H ASP A 18 4.247 -2.825 0.180 1.00 0.00 H new ATOM 0 HA ASP A 18 6.527 -4.360 0.626 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.845 -4.084 -1.881 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.146 -5.247 -1.721 1.00 0.00 H new ATOM 292 N THR A 19 6.975 -2.094 -1.812 1.00 0.00 N ATOM 293 CA THR A 19 7.966 -1.260 -2.537 1.00 0.00 C ATOM 294 C THR A 19 8.868 -0.492 -1.566 1.00 0.00 C ATOM 295 O THR A 19 10.104 -0.469 -1.682 1.00 0.00 O ATOM 296 CB THR A 19 7.271 -0.275 -3.528 1.00 0.00 C ATOM 297 OG1 THR A 19 6.360 -0.988 -4.381 1.00 0.00 O ATOM 298 CG2 THR A 19 8.311 0.468 -4.411 1.00 0.00 C ATOM 0 H THR A 19 6.014 -1.925 -2.108 1.00 0.00 H new ATOM 0 HA THR A 19 8.590 -1.940 -3.117 1.00 0.00 H new ATOM 0 HB THR A 19 6.727 0.458 -2.933 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.535 -1.183 -3.889 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.794 1.146 -5.090 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.988 1.038 -3.774 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.882 -0.258 -4.989 1.00 0.00 H new ATOM 306 N VAL A 20 8.262 0.195 -0.575 1.00 0.00 N ATOM 307 CA VAL A 20 9.015 1.080 0.332 1.00 0.00 C ATOM 308 C VAL A 20 9.928 0.255 1.252 1.00 0.00 C ATOM 309 O VAL A 20 11.114 0.549 1.419 1.00 0.00 O ATOM 310 CB VAL A 20 8.181 2.204 1.032 1.00 0.00 C ATOM 311 CG1 VAL A 20 7.602 1.763 2.400 1.00 0.00 C ATOM 312 CG2 VAL A 20 9.094 3.440 1.291 1.00 0.00 C ATOM 0 H VAL A 20 7.261 0.153 -0.385 1.00 0.00 H new ATOM 0 HA VAL A 20 9.668 1.689 -0.294 1.00 0.00 H new ATOM 0 HB VAL A 20 7.353 2.437 0.363 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.034 2.584 2.837 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.947 0.904 2.258 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.418 1.490 3.069 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.515 4.224 1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.925 3.150 1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.481 3.812 0.342 1.00 0.00 H new ATOM 322 N ASN A 21 9.422 -0.849 1.857 1.00 0.00 N ATOM 323 CA ASN A 21 10.206 -1.707 2.775 1.00 0.00 C ATOM 324 C ASN A 21 11.168 -2.606 1.998 1.00 0.00 C ATOM 325 O ASN A 21 12.387 -2.545 2.161 1.00 0.00 O ATOM 326 CB ASN A 21 9.313 -2.587 3.705 1.00 0.00 C ATOM 327 CG ASN A 21 8.466 -1.774 4.697 1.00 0.00 C ATOM 328 OD1 ASN A 21 8.121 -0.616 4.456 1.00 0.00 O ATOM 329 ND2 ASN A 21 8.063 -2.330 5.875 1.00 0.00 N ATOM 0 H ASN A 21 8.462 -1.167 1.722 1.00 0.00 H new ATOM 0 HA ASN A 21 10.770 -1.024 3.410 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.651 -3.195 3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.950 -3.274 4.262 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.493 -1.789 6.526 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.331 -3.287 6.106 1.00 0.00 H new ATOM 336 N LYS A 22 10.624 -3.505 1.145 1.00 0.00 N ATOM 337 CA LYS A 22 11.409 -4.595 0.514 1.00 0.00 C ATOM 338 C LYS A 22 12.471 -4.035 -0.437 1.00 0.00 C ATOM 339 O LYS A 22 13.639 -4.429 -0.403 1.00 0.00 O ATOM 340 CB LYS A 22 10.520 -5.626 -0.245 1.00 0.00 C ATOM 341 CG LYS A 22 9.421 -6.259 0.656 1.00 0.00 C ATOM 342 CD LYS A 22 8.474 -7.163 -0.182 1.00 0.00 C ATOM 343 CE LYS A 22 7.313 -7.713 0.692 1.00 0.00 C ATOM 344 NZ LYS A 22 6.389 -8.536 -0.123 1.00 0.00 N ATOM 0 H LYS A 22 9.640 -3.497 0.876 1.00 0.00 H new ATOM 0 HA LYS A 22 11.897 -5.122 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.047 -5.134 -1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.153 -6.417 -0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.887 -6.847 1.447 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.844 -5.472 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.067 -6.594 -1.018 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.039 -7.993 -0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.718 -8.312 1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.768 -6.885 1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.158 -9.410 0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.516 -8.001 -0.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.843 -8.776 -1.027 1.00 0.00 H new ATOM 357 N PHE A 23 12.060 -3.120 -1.355 1.00 0.00 N ATOM 358 CA PHE A 23 12.925 -2.538 -2.405 1.00 0.00 C ATOM 359 C PHE A 23 13.636 -1.278 -1.912 1.00 0.00 C ATOM 360 O PHE A 23 14.858 -1.137 -2.043 1.00 0.00 O ATOM 361 CB PHE A 23 12.155 -2.318 -3.738 1.00 0.00 C ATOM 362 CG PHE A 23 11.694 -3.678 -4.284 1.00 0.00 C ATOM 363 CD1 PHE A 23 10.488 -4.244 -3.862 1.00 0.00 C ATOM 364 CD2 PHE A 23 12.492 -4.374 -5.196 1.00 0.00 C ATOM 365 CE1 PHE A 23 10.081 -5.489 -4.344 1.00 0.00 C ATOM 366 CE2 PHE A 23 12.086 -5.618 -5.683 1.00 0.00 C ATOM 367 CZ PHE A 23 10.881 -6.177 -5.257 1.00 0.00 C ATOM 0 H PHE A 23 11.105 -2.764 -1.383 1.00 0.00 H new ATOM 0 HA PHE A 23 13.706 -3.265 -2.627 1.00 0.00 H new ATOM 0 HB2 PHE A 23 11.295 -1.668 -3.573 1.00 0.00 H new ATOM 0 HB3 PHE A 23 12.796 -1.819 -4.465 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.865 -3.713 -3.157 1.00 0.00 H new ATOM 0 HD2 PHE A 23 13.428 -3.947 -5.526 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.148 -5.919 -4.011 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.706 -6.148 -6.391 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.568 -7.140 -5.633 1.00 0.00 H new ATOM 377 N THR A 24 12.890 -0.311 -1.329 1.00 0.00 N ATOM 378 CA THR A 24 13.441 1.026 -0.977 1.00 0.00 C ATOM 379 C THR A 24 13.978 0.989 0.470 1.00 0.00 C ATOM 380 O THR A 24 13.823 1.962 1.210 1.00 0.00 O ATOM 381 CB THR A 24 12.367 2.136 -1.240 1.00 0.00 C ATOM 382 OG1 THR A 24 11.579 1.840 -2.412 1.00 0.00 O ATOM 383 CG2 THR A 24 13.019 3.531 -1.450 1.00 0.00 C ATOM 0 H THR A 24 11.905 -0.428 -1.091 1.00 0.00 H new ATOM 0 HA THR A 24 14.288 1.282 -1.614 1.00 0.00 H new ATOM 0 HB THR A 24 11.732 2.154 -0.354 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.997 1.073 -2.230 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.241 4.273 -1.629 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.584 3.806 -0.560 1.00 0.00 H new ATOM 0 HG23 THR A 24 13.690 3.494 -2.308 1.00 0.00 H new ATOM 391 N LYS A 25 14.635 -0.118 0.951 1.00 0.00 N ATOM 392 CA LYS A 25 15.208 -0.194 2.327 1.00 0.00 C ATOM 393 C LYS A 25 15.978 1.086 2.701 1.00 0.00 C ATOM 394 O LYS A 25 15.637 1.724 3.697 1.00 0.00 O ATOM 395 CB LYS A 25 16.186 -1.398 2.501 1.00 0.00 C ATOM 396 CG LYS A 25 15.466 -2.774 2.478 1.00 0.00 C ATOM 397 CD LYS A 25 16.471 -3.942 2.666 1.00 0.00 C ATOM 398 CE LYS A 25 15.734 -5.311 2.662 1.00 0.00 C ATOM 399 NZ LYS A 25 16.692 -6.424 2.861 1.00 0.00 N ATOM 0 H LYS A 25 14.777 -0.965 0.401 1.00 0.00 H new ATOM 0 HA LYS A 25 14.348 -0.322 2.984 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.931 -1.371 1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 25 16.722 -1.290 3.444 1.00 0.00 H new ATOM 0 HG2 LYS A 25 14.716 -2.807 3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 25 14.938 -2.895 1.532 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.213 -3.921 1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.010 -3.817 3.605 1.00 0.00 H new ATOM 0 HE2 LYS A 25 14.982 -5.327 3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 25 15.207 -5.443 1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 16.179 -7.329 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.394 -6.419 2.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.176 -6.306 3.774 1.00 0.00 H new ATOM 412 N LYS A 26 17.044 1.510 1.944 1.00 0.00 N ATOM 413 CA LYS A 26 17.870 2.695 2.299 1.00 0.00 C ATOM 414 C LYS A 26 18.340 2.618 3.765 1.00 0.00 C ATOM 415 O LYS A 26 18.483 3.617 4.462 1.00 0.00 O ATOM 416 CB LYS A 26 17.107 4.015 1.972 1.00 0.00 C ATOM 417 CG LYS A 26 16.855 4.169 0.445 1.00 0.00 C ATOM 418 CD LYS A 26 16.112 5.497 0.133 1.00 0.00 C ATOM 419 CE LYS A 26 16.019 5.733 -1.400 1.00 0.00 C ATOM 420 NZ LYS A 26 15.200 6.930 -1.702 1.00 0.00 N ATOM 421 OXT LYS A 26 18.630 1.438 4.343 1.00 0.00 O ATOM 0 H LYS A 26 17.343 1.043 1.088 1.00 0.00 H new ATOM 0 HA LYS A 26 18.772 2.695 1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 26 16.154 4.025 2.501 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.682 4.867 2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.806 4.146 -0.088 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.267 3.326 0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.110 5.467 0.562 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.635 6.330 0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 26 17.020 5.858 -1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.582 4.858 -1.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.152 7.067 -2.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.240 6.798 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.632 7.767 -1.261 1.00 0.00 H new TER 435 LYS A 26