USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 142:sc= -0.139 (180deg=-0.875) USER MOD Single : A 1 MET N :NH3+ -152:sc= -0.014 (180deg=-0.673) USER MOD Single : A 4 THR OG1 : rot -53:sc= 0.763 USER MOD Single : A 6 LYS NZ :NH3+ -129:sc= -0.0419 (180deg=-0.441) USER MOD Single : A 8 ASN : amide:sc= -1.52 K(o=-1.5,f=-3.1!) USER MOD Single : A 13 SER OG : rot -32:sc= 0.829 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -50:sc= 0.317 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.059 0.280 -0.142 1.00 0.00 N ATOM 2 CA MET A 1 -17.425 -0.080 1.159 1.00 0.00 C ATOM 3 C MET A 1 -17.420 1.129 2.099 1.00 0.00 C ATOM 4 O MET A 1 -16.516 1.939 2.063 1.00 0.00 O ATOM 5 CB MET A 1 -15.995 -0.487 0.802 1.00 0.00 C ATOM 6 CG MET A 1 -16.028 -1.654 -0.185 1.00 0.00 C ATOM 7 SD MET A 1 -14.771 -2.872 0.278 1.00 0.00 S ATOM 8 CE MET A 1 -15.566 -3.451 1.797 1.00 0.00 C ATOM 0 H1 MET A 1 -18.484 -0.568 -0.567 1.00 0.00 H new ATOM 0 H2 MET A 1 -18.797 0.995 0.018 1.00 0.00 H new ATOM 0 H3 MET A 1 -17.338 0.665 -0.785 1.00 0.00 H new ATOM 0 HA MET A 1 -17.961 -0.878 1.673 1.00 0.00 H new ATOM 0 HB2 MET A 1 -15.464 0.358 0.365 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.452 -0.774 1.702 1.00 0.00 H new ATOM 0 HG2 MET A 1 -17.015 -2.116 -0.185 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.845 -1.293 -1.197 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.422 -4.527 1.895 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.123 -2.946 2.655 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.633 -3.230 1.757 1.00 0.00 H new ATOM 20 N PRO A 2 -18.439 1.205 2.911 1.00 0.00 N ATOM 21 CA PRO A 2 -18.562 2.325 3.877 1.00 0.00 C ATOM 22 C PRO A 2 -17.570 2.150 5.029 1.00 0.00 C ATOM 23 O PRO A 2 -17.497 2.965 5.928 1.00 0.00 O ATOM 24 CB PRO A 2 -19.999 2.207 4.379 1.00 0.00 C ATOM 25 CG PRO A 2 -20.363 0.771 4.179 1.00 0.00 C ATOM 26 CD PRO A 2 -19.562 0.267 3.006 1.00 0.00 C ATOM 0 HA PRO A 2 -18.346 3.297 3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -20.075 2.491 5.429 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -20.667 2.864 3.822 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -20.142 0.190 5.074 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -21.431 0.668 3.988 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -19.216 -0.754 3.168 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -20.155 0.261 2.091 1.00 0.00 H new ATOM 34 N GLY A 3 -16.809 1.093 5.012 1.00 0.00 N ATOM 35 CA GLY A 3 -15.825 0.863 6.106 1.00 0.00 C ATOM 36 C GLY A 3 -14.424 1.243 5.624 1.00 0.00 C ATOM 37 O GLY A 3 -14.262 1.957 4.653 1.00 0.00 O ATOM 0 H GLY A 3 -16.826 0.376 4.286 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -16.093 1.456 6.980 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -15.844 -0.183 6.412 1.00 0.00 H new ATOM 41 N THR A 4 -13.409 0.771 6.294 1.00 0.00 N ATOM 42 CA THR A 4 -12.018 1.104 5.874 1.00 0.00 C ATOM 43 C THR A 4 -11.228 -0.188 5.656 1.00 0.00 C ATOM 44 O THR A 4 -10.047 -0.257 5.928 1.00 0.00 O ATOM 45 CB THR A 4 -11.343 1.936 6.968 1.00 0.00 C ATOM 46 OG1 THR A 4 -10.056 2.344 6.523 1.00 0.00 O ATOM 47 CG2 THR A 4 -11.205 1.099 8.239 1.00 0.00 C ATOM 0 H THR A 4 -13.482 0.169 7.114 1.00 0.00 H new ATOM 0 HA THR A 4 -12.044 1.674 4.946 1.00 0.00 H new ATOM 0 HB THR A 4 -11.950 2.816 7.182 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.550 1.560 6.224 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.724 1.694 9.016 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.193 0.788 8.579 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.599 0.217 8.030 1.00 0.00 H new ATOM 55 N ILE A 5 -11.873 -1.212 5.167 1.00 0.00 N ATOM 56 CA ILE A 5 -11.160 -2.500 4.932 1.00 0.00 C ATOM 57 C ILE A 5 -10.413 -2.438 3.598 1.00 0.00 C ATOM 58 O ILE A 5 -9.378 -3.052 3.426 1.00 0.00 O ATOM 59 CB ILE A 5 -12.175 -3.643 4.897 1.00 0.00 C ATOM 60 CG1 ILE A 5 -13.115 -3.528 6.100 1.00 0.00 C ATOM 61 CG2 ILE A 5 -11.439 -4.983 4.951 1.00 0.00 C ATOM 62 CD1 ILE A 5 -12.315 -3.695 7.394 1.00 0.00 C ATOM 0 H ILE A 5 -12.863 -1.212 4.920 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.446 -2.671 5.737 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.755 -3.585 3.976 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.615 -2.560 6.092 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.893 -4.289 6.041 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.163 -5.797 4.926 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.770 -5.066 4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.858 -5.042 5.871 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.985 -3.613 8.249 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.835 -4.674 7.402 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.554 -2.917 7.454 1.00 0.00 H new ATOM 74 N LYS A 6 -10.930 -1.703 2.649 1.00 0.00 N ATOM 75 CA LYS A 6 -10.249 -1.606 1.326 1.00 0.00 C ATOM 76 C LYS A 6 -9.219 -0.475 1.360 1.00 0.00 C ATOM 77 O LYS A 6 -8.215 -0.517 0.676 1.00 0.00 O ATOM 78 CB LYS A 6 -11.288 -1.317 0.240 1.00 0.00 C ATOM 79 CG LYS A 6 -10.635 -1.442 -1.138 1.00 0.00 C ATOM 80 CD LYS A 6 -11.722 -1.521 -2.213 1.00 0.00 C ATOM 81 CE LYS A 6 -12.309 -0.128 -2.448 1.00 0.00 C ATOM 82 NZ LYS A 6 -13.707 -0.370 -2.901 1.00 0.00 N ATOM 0 H LYS A 6 -11.793 -1.166 2.733 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.745 -2.547 1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.121 -2.015 0.324 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.697 -0.315 0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.986 -0.586 -1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.007 -2.332 -1.175 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.304 -1.912 -3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.507 -2.210 -1.902 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.287 0.468 -1.536 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.740 0.419 -3.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.885 0.160 -3.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.844 -1.386 -3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.370 -0.054 -2.165 1.00 0.00 H new ATOM 96 N GLU A 7 -9.460 0.538 2.146 1.00 0.00 N ATOM 97 CA GLU A 7 -8.493 1.670 2.219 1.00 0.00 C ATOM 98 C GLU A 7 -7.266 1.242 3.026 1.00 0.00 C ATOM 99 O GLU A 7 -6.140 1.456 2.623 1.00 0.00 O ATOM 100 CB GLU A 7 -9.161 2.865 2.901 1.00 0.00 C ATOM 101 CG GLU A 7 -9.928 3.684 1.861 1.00 0.00 C ATOM 102 CD GLU A 7 -9.415 5.124 1.866 1.00 0.00 C ATOM 103 OE1 GLU A 7 -9.244 5.667 2.945 1.00 0.00 O ATOM 104 OE2 GLU A 7 -9.203 5.660 0.791 1.00 0.00 O ATOM 0 H GLU A 7 -10.284 0.631 2.740 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.184 1.951 1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.840 2.519 3.680 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.409 3.487 3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.801 3.245 0.871 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.995 3.666 2.083 1.00 0.00 H new ATOM 111 N ASN A 8 -7.474 0.637 4.162 1.00 0.00 N ATOM 112 CA ASN A 8 -6.323 0.193 4.994 1.00 0.00 C ATOM 113 C ASN A 8 -5.333 -0.570 4.116 1.00 0.00 C ATOM 114 O ASN A 8 -4.134 -0.492 4.300 1.00 0.00 O ATOM 115 CB ASN A 8 -6.825 -0.721 6.114 1.00 0.00 C ATOM 116 CG ASN A 8 -5.655 -1.125 7.012 1.00 0.00 C ATOM 117 OD1 ASN A 8 -4.642 -1.598 6.534 1.00 0.00 O ATOM 118 ND2 ASN A 8 -5.751 -0.958 8.302 1.00 0.00 N ATOM 0 H ASN A 8 -8.394 0.431 4.550 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.830 1.061 5.431 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.587 -0.208 6.701 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.294 -1.609 5.690 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.976 -1.224 8.910 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.601 -0.561 8.703 1.00 0.00 H new ATOM 125 N ILE A 9 -5.823 -1.305 3.155 1.00 0.00 N ATOM 126 CA ILE A 9 -4.904 -2.065 2.264 1.00 0.00 C ATOM 127 C ILE A 9 -4.134 -1.081 1.384 1.00 0.00 C ATOM 128 O ILE A 9 -2.988 -1.301 1.048 1.00 0.00 O ATOM 129 CB ILE A 9 -5.707 -3.021 1.381 1.00 0.00 C ATOM 130 CG1 ILE A 9 -6.619 -3.881 2.258 1.00 0.00 C ATOM 131 CG2 ILE A 9 -4.745 -3.926 0.608 1.00 0.00 C ATOM 132 CD1 ILE A 9 -5.765 -4.782 3.152 1.00 0.00 C ATOM 0 H ILE A 9 -6.816 -1.411 2.950 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.206 -2.643 2.870 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.313 -2.447 0.680 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.259 -3.245 2.870 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.276 -4.487 1.634 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.315 -4.609 -0.022 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.093 -3.315 -0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.141 -4.500 1.311 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.414 -5.395 3.777 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.144 -5.428 2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.127 -4.166 3.786 1.00 0.00 H new ATOM 144 N ILE A 10 -4.751 0.009 1.014 1.00 0.00 N ATOM 145 CA ILE A 10 -4.042 1.004 0.164 1.00 0.00 C ATOM 146 C ILE A 10 -2.806 1.502 0.918 1.00 0.00 C ATOM 147 O ILE A 10 -1.746 1.673 0.349 1.00 0.00 O ATOM 148 CB ILE A 10 -4.988 2.171 -0.173 1.00 0.00 C ATOM 149 CG1 ILE A 10 -4.654 2.700 -1.570 1.00 0.00 C ATOM 150 CG2 ILE A 10 -4.843 3.307 0.848 1.00 0.00 C ATOM 151 CD1 ILE A 10 -5.453 3.977 -1.838 1.00 0.00 C ATOM 0 H ILE A 10 -5.710 0.251 1.263 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.728 0.544 -0.773 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.015 1.808 -0.142 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.586 2.904 -1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.890 1.947 -2.322 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.522 4.119 0.588 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.087 2.935 1.843 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.817 3.675 0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.215 4.353 -2.833 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.519 3.758 -1.778 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.195 4.730 -1.094 1.00 0.00 H new ATOM 163 N GLY A 11 -2.934 1.723 2.199 1.00 0.00 N ATOM 164 CA GLY A 11 -1.762 2.194 2.989 1.00 0.00 C ATOM 165 C GLY A 11 -0.681 1.115 2.947 1.00 0.00 C ATOM 166 O GLY A 11 0.485 1.375 3.169 1.00 0.00 O ATOM 0 H GLY A 11 -3.796 1.598 2.730 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.380 3.129 2.578 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.056 2.395 4.019 1.00 0.00 H new ATOM 170 N VAL A 12 -1.068 -0.096 2.654 1.00 0.00 N ATOM 171 CA VAL A 12 -0.078 -1.204 2.584 1.00 0.00 C ATOM 172 C VAL A 12 0.486 -1.281 1.165 1.00 0.00 C ATOM 173 O VAL A 12 1.615 -1.677 0.952 1.00 0.00 O ATOM 174 CB VAL A 12 -0.770 -2.523 2.930 1.00 0.00 C ATOM 175 CG1 VAL A 12 0.152 -3.694 2.588 1.00 0.00 C ATOM 176 CG2 VAL A 12 -1.093 -2.547 4.425 1.00 0.00 C ATOM 0 H VAL A 12 -2.032 -0.365 2.459 1.00 0.00 H new ATOM 0 HA VAL A 12 0.731 -1.022 3.291 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.691 -2.611 2.354 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.344 -4.632 2.836 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.383 -3.676 1.523 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.075 -3.610 3.161 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.587 -3.486 4.676 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.170 -2.458 4.998 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.753 -1.714 4.668 1.00 0.00 H new ATOM 186 N SER A 13 -0.294 -0.899 0.190 1.00 0.00 N ATOM 187 CA SER A 13 0.192 -0.944 -1.216 1.00 0.00 C ATOM 188 C SER A 13 0.741 0.430 -1.610 1.00 0.00 C ATOM 189 O SER A 13 1.206 0.630 -2.714 1.00 0.00 O ATOM 190 CB SER A 13 -0.967 -1.313 -2.143 1.00 0.00 C ATOM 191 OG SER A 13 -0.521 -1.268 -3.492 1.00 0.00 O ATOM 0 H SER A 13 -1.248 -0.557 0.308 1.00 0.00 H new ATOM 0 HA SER A 13 0.981 -1.690 -1.304 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.337 -2.310 -1.903 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.797 -0.622 -1.999 1.00 0.00 H new ATOM 0 HG SER A 13 0.169 -0.578 -3.586 1.00 0.00 H new ATOM 197 N TYR A 14 0.692 1.380 -0.715 1.00 0.00 N ATOM 198 CA TYR A 14 1.212 2.737 -1.040 1.00 0.00 C ATOM 199 C TYR A 14 2.620 2.895 -0.465 1.00 0.00 C ATOM 200 O TYR A 14 3.361 3.780 -0.845 1.00 0.00 O ATOM 201 CB TYR A 14 0.291 3.796 -0.432 1.00 0.00 C ATOM 202 CG TYR A 14 0.222 4.991 -1.352 1.00 0.00 C ATOM 203 CD1 TYR A 14 -0.014 4.810 -2.720 1.00 0.00 C ATOM 204 CD2 TYR A 14 0.394 6.281 -0.836 1.00 0.00 C ATOM 205 CE1 TYR A 14 -0.077 5.918 -3.573 1.00 0.00 C ATOM 206 CE2 TYR A 14 0.331 7.390 -1.689 1.00 0.00 C ATOM 207 CZ TYR A 14 0.096 7.209 -3.057 1.00 0.00 C ATOM 208 OH TYR A 14 0.033 8.301 -3.898 1.00 0.00 O ATOM 0 H TYR A 14 0.314 1.274 0.226 1.00 0.00 H new ATOM 0 HA TYR A 14 1.245 2.863 -2.122 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.706 3.382 -0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.663 4.098 0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.148 3.815 -3.117 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.575 6.421 0.219 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.259 5.778 -4.628 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.464 8.385 -1.291 1.00 0.00 H new ATOM 0 HH TYR A 14 0.173 9.121 -3.380 1.00 0.00 H new ATOM 218 N ASP A 15 2.996 2.044 0.451 1.00 0.00 N ATOM 219 CA ASP A 15 4.356 2.148 1.050 1.00 0.00 C ATOM 220 C ASP A 15 5.310 1.205 0.313 1.00 0.00 C ATOM 221 O ASP A 15 6.341 1.615 -0.182 1.00 0.00 O ATOM 222 CB ASP A 15 4.292 1.760 2.529 1.00 0.00 C ATOM 223 CG ASP A 15 5.523 2.307 3.255 1.00 0.00 C ATOM 224 OD1 ASP A 15 6.103 3.261 2.763 1.00 0.00 O ATOM 225 OD2 ASP A 15 5.866 1.760 4.290 1.00 0.00 O ATOM 0 H ASP A 15 2.420 1.282 0.810 1.00 0.00 H new ATOM 0 HA ASP A 15 4.717 3.172 0.960 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.384 2.158 2.981 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.250 0.675 2.630 1.00 0.00 H new ATOM 230 N GLU A 16 4.975 -0.055 0.231 1.00 0.00 N ATOM 231 CA GLU A 16 5.867 -1.012 -0.482 1.00 0.00 C ATOM 232 C GLU A 16 6.176 -0.462 -1.874 1.00 0.00 C ATOM 233 O GLU A 16 7.294 -0.522 -2.345 1.00 0.00 O ATOM 234 CB GLU A 16 5.169 -2.368 -0.611 1.00 0.00 C ATOM 235 CG GLU A 16 6.117 -3.475 -0.148 1.00 0.00 C ATOM 236 CD GLU A 16 5.977 -4.689 -1.070 1.00 0.00 C ATOM 237 OE1 GLU A 16 4.855 -5.010 -1.425 1.00 0.00 O ATOM 238 OE2 GLU A 16 6.994 -5.273 -1.405 1.00 0.00 O ATOM 0 H GLU A 16 4.126 -0.461 0.625 1.00 0.00 H new ATOM 0 HA GLU A 16 6.793 -1.138 0.079 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.259 -2.379 -0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.871 -2.539 -1.645 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.146 -3.115 -0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.888 -3.758 0.880 1.00 0.00 H new ATOM 245 N TYR A 17 5.191 0.087 -2.531 1.00 0.00 N ATOM 246 CA TYR A 17 5.421 0.657 -3.887 1.00 0.00 C ATOM 247 C TYR A 17 6.488 1.749 -3.776 1.00 0.00 C ATOM 248 O TYR A 17 7.504 1.719 -4.440 1.00 0.00 O ATOM 249 CB TYR A 17 4.089 1.231 -4.415 1.00 0.00 C ATOM 250 CG TYR A 17 4.178 2.730 -4.630 1.00 0.00 C ATOM 251 CD1 TYR A 17 4.978 3.241 -5.658 1.00 0.00 C ATOM 252 CD2 TYR A 17 3.464 3.602 -3.799 1.00 0.00 C ATOM 253 CE1 TYR A 17 5.063 4.624 -5.858 1.00 0.00 C ATOM 254 CE2 TYR A 17 3.549 4.985 -3.999 1.00 0.00 C ATOM 255 CZ TYR A 17 4.348 5.496 -5.029 1.00 0.00 C ATOM 256 OH TYR A 17 4.431 6.859 -5.227 1.00 0.00 O ATOM 0 H TYR A 17 4.235 0.165 -2.185 1.00 0.00 H new ATOM 0 HA TYR A 17 5.769 -0.106 -4.583 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.827 0.742 -5.354 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.290 1.010 -3.707 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.530 2.568 -6.297 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.848 3.208 -3.004 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.680 5.018 -6.652 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.998 5.658 -3.359 1.00 0.00 H new ATOM 0 HH TYR A 17 3.873 7.320 -4.566 1.00 0.00 H new ATOM 266 N ARG A 18 6.250 2.710 -2.928 1.00 0.00 N ATOM 267 CA ARG A 18 7.232 3.813 -2.744 1.00 0.00 C ATOM 268 C ARG A 18 8.507 3.257 -2.109 1.00 0.00 C ATOM 269 O ARG A 18 9.485 3.959 -1.948 1.00 0.00 O ATOM 270 CB ARG A 18 6.630 4.873 -1.818 1.00 0.00 C ATOM 271 CG ARG A 18 7.030 6.268 -2.302 1.00 0.00 C ATOM 272 CD ARG A 18 6.800 7.281 -1.179 1.00 0.00 C ATOM 273 NE ARG A 18 5.343 7.578 -1.070 1.00 0.00 N ATOM 274 CZ ARG A 18 4.853 8.049 0.044 1.00 0.00 C ATOM 275 NH1 ARG A 18 5.184 7.507 1.184 1.00 0.00 N ATOM 276 NH2 ARG A 18 4.031 9.062 0.018 1.00 0.00 N ATOM 0 H ARG A 18 5.412 2.779 -2.351 1.00 0.00 H new ATOM 0 HA ARG A 18 7.468 4.258 -3.711 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.544 4.781 -1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.979 4.718 -0.797 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.078 6.274 -2.603 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.445 6.542 -3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.173 6.884 -0.235 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.355 8.197 -1.381 1.00 0.00 H new ATOM 0 HE ARG A 18 4.728 7.413 -1.867 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.826 6.715 1.205 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.801 7.876 2.054 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.772 9.486 -0.873 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.648 9.430 0.889 1.00 0.00 H new ATOM 290 N TYR A 19 8.498 2.008 -1.730 1.00 0.00 N ATOM 291 CA TYR A 19 9.691 1.407 -1.093 1.00 0.00 C ATOM 292 C TYR A 19 10.369 0.438 -2.067 1.00 0.00 C ATOM 293 O TYR A 19 11.505 0.049 -1.881 1.00 0.00 O ATOM 294 CB TYR A 19 9.227 0.639 0.138 1.00 0.00 C ATOM 295 CG TYR A 19 9.314 1.526 1.352 1.00 0.00 C ATOM 296 CD1 TYR A 19 8.923 2.868 1.268 1.00 0.00 C ATOM 297 CD2 TYR A 19 9.785 1.007 2.560 1.00 0.00 C ATOM 298 CE1 TYR A 19 9.004 3.690 2.399 1.00 0.00 C ATOM 299 CE2 TYR A 19 9.866 1.827 3.691 1.00 0.00 C ATOM 300 CZ TYR A 19 9.476 3.170 3.610 1.00 0.00 C ATOM 301 OH TYR A 19 9.556 3.979 4.725 1.00 0.00 O ATOM 0 H TYR A 19 7.704 1.377 -1.838 1.00 0.00 H new ATOM 0 HA TYR A 19 10.403 2.185 -0.818 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.202 0.296 -0.001 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.844 -0.248 0.279 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.560 3.268 0.333 1.00 0.00 H new ATOM 0 HD2 TYR A 19 10.087 -0.028 2.621 1.00 0.00 H new ATOM 0 HE1 TYR A 19 8.702 4.725 2.337 1.00 0.00 H new ATOM 0 HE2 TYR A 19 10.229 1.425 4.625 1.00 0.00 H new ATOM 0 HH TYR A 19 9.903 3.461 5.481 1.00 0.00 H new ATOM 311 N ARG A 20 9.676 0.036 -3.096 1.00 0.00 N ATOM 312 CA ARG A 20 10.273 -0.919 -4.073 1.00 0.00 C ATOM 313 C ARG A 20 11.290 -0.200 -4.962 1.00 0.00 C ATOM 314 O ARG A 20 12.155 -0.816 -5.549 1.00 0.00 O ATOM 315 CB ARG A 20 9.163 -1.510 -4.947 1.00 0.00 C ATOM 316 CG ARG A 20 8.779 -2.894 -4.421 1.00 0.00 C ATOM 317 CD ARG A 20 9.593 -3.964 -5.151 1.00 0.00 C ATOM 318 NE ARG A 20 8.799 -5.223 -5.229 1.00 0.00 N ATOM 319 CZ ARG A 20 9.206 -6.208 -5.983 1.00 0.00 C ATOM 320 NH1 ARG A 20 10.211 -6.037 -6.800 1.00 0.00 N ATOM 321 NH2 ARG A 20 8.606 -7.365 -5.922 1.00 0.00 N ATOM 0 H ARG A 20 8.721 0.328 -3.303 1.00 0.00 H new ATOM 0 HA ARG A 20 10.779 -1.715 -3.527 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.293 -0.853 -4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.500 -1.583 -5.981 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.964 -2.951 -3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.713 -3.068 -4.570 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.850 -3.620 -6.153 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.531 -4.145 -4.626 1.00 0.00 H new ATOM 0 HE ARG A 20 7.936 -5.315 -4.693 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.680 -5.132 -6.850 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.527 -6.808 -7.388 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.820 -7.499 -5.286 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.923 -8.135 -6.511 1.00 0.00 H new ATOM 335 N SER A 21 11.192 1.097 -5.076 1.00 0.00 N ATOM 336 CA SER A 21 12.157 1.836 -5.940 1.00 0.00 C ATOM 337 C SER A 21 13.134 2.628 -5.073 1.00 0.00 C ATOM 338 O SER A 21 13.682 3.628 -5.493 1.00 0.00 O ATOM 339 CB SER A 21 11.393 2.792 -6.855 1.00 0.00 C ATOM 340 OG SER A 21 12.257 3.246 -7.887 1.00 0.00 O ATOM 0 H SER A 21 10.490 1.674 -4.612 1.00 0.00 H new ATOM 0 HA SER A 21 12.716 1.121 -6.544 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.528 2.288 -7.285 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.016 3.639 -6.282 1.00 0.00 H new ATOM 0 HG SER A 21 13.097 3.564 -7.494 1.00 0.00 H new ATOM 346 N VAL A 22 13.336 2.205 -3.860 1.00 0.00 N ATOM 347 CA VAL A 22 14.248 2.937 -2.957 1.00 0.00 C ATOM 348 C VAL A 22 14.954 1.945 -2.022 1.00 0.00 C ATOM 349 O VAL A 22 16.160 1.969 -1.874 1.00 0.00 O ATOM 350 CB VAL A 22 13.402 3.936 -2.164 1.00 0.00 C ATOM 351 CG1 VAL A 22 11.982 3.389 -2.006 1.00 0.00 C ATOM 352 CG2 VAL A 22 14.012 4.192 -0.784 1.00 0.00 C ATOM 0 H VAL A 22 12.902 1.375 -3.456 1.00 0.00 H new ATOM 0 HA VAL A 22 15.018 3.467 -3.517 1.00 0.00 H new ATOM 0 HB VAL A 22 13.376 4.880 -2.709 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.379 4.100 -1.441 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.539 3.238 -2.990 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.015 2.438 -1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 22 13.393 4.905 -0.239 1.00 0.00 H new ATOM 0 HG22 VAL A 22 14.061 3.255 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL A 22 15.017 4.598 -0.900 1.00 0.00 H new ATOM 362 N ILE A 23 14.217 1.072 -1.391 1.00 0.00 N ATOM 363 CA ILE A 23 14.853 0.088 -0.472 1.00 0.00 C ATOM 364 C ILE A 23 14.983 -1.260 -1.182 1.00 0.00 C ATOM 365 O ILE A 23 16.056 -1.822 -1.278 1.00 0.00 O ATOM 366 CB ILE A 23 13.988 -0.077 0.779 1.00 0.00 C ATOM 367 CG1 ILE A 23 13.970 1.236 1.566 1.00 0.00 C ATOM 368 CG2 ILE A 23 14.566 -1.187 1.657 1.00 0.00 C ATOM 369 CD1 ILE A 23 12.554 1.814 1.560 1.00 0.00 C ATOM 0 H ILE A 23 13.203 0.998 -1.473 1.00 0.00 H new ATOM 0 HA ILE A 23 15.842 0.446 -0.185 1.00 0.00 H new ATOM 0 HB ILE A 23 12.972 -0.338 0.484 1.00 0.00 H new ATOM 0 HG12 ILE A 23 14.299 1.063 2.591 1.00 0.00 H new ATOM 0 HG13 ILE A 23 14.667 1.948 1.123 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.949 -1.304 2.548 1.00 0.00 H new ATOM 0 HG22 ILE A 23 14.579 -2.123 1.099 1.00 0.00 H new ATOM 0 HG23 ILE A 23 15.583 -0.926 1.951 1.00 0.00 H new ATOM 0 HD11 ILE A 23 12.540 2.749 2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 23 12.242 2.002 0.533 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.869 1.104 2.023 1.00 0.00 H new ATOM 381 N LYS A 24 13.898 -1.784 -1.683 1.00 0.00 N ATOM 382 CA LYS A 24 13.960 -3.096 -2.387 1.00 0.00 C ATOM 383 C LYS A 24 14.412 -2.877 -3.833 1.00 0.00 C ATOM 384 O LYS A 24 13.650 -3.051 -4.763 1.00 0.00 O ATOM 385 CB LYS A 24 12.576 -3.747 -2.378 1.00 0.00 C ATOM 386 CG LYS A 24 12.468 -4.697 -1.184 1.00 0.00 C ATOM 387 CD LYS A 24 11.613 -5.907 -1.566 1.00 0.00 C ATOM 388 CE LYS A 24 11.049 -6.556 -0.299 1.00 0.00 C ATOM 389 NZ LYS A 24 11.878 -7.775 -0.090 1.00 0.00 N ATOM 0 H LYS A 24 12.971 -1.360 -1.635 1.00 0.00 H new ATOM 0 HA LYS A 24 14.670 -3.748 -1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.802 -2.981 -2.318 1.00 0.00 H new ATOM 0 HB3 LYS A 24 12.413 -4.293 -3.307 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.461 -5.024 -0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.024 -4.179 -0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.799 -5.598 -2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.213 -6.629 -2.121 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.117 -5.881 0.554 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.996 -6.811 -0.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.552 -8.275 0.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.788 -8.402 -0.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.874 -7.501 0.030 1.00 0.00 H new ATOM 403 N ALA A 25 15.644 -2.497 -4.029 1.00 0.00 N ATOM 404 CA ALA A 25 16.142 -2.269 -5.415 1.00 0.00 C ATOM 405 C ALA A 25 17.080 -3.409 -5.815 1.00 0.00 C ATOM 406 O ALA A 25 16.587 -4.501 -6.048 1.00 0.00 O ATOM 407 CB ALA A 25 16.899 -0.941 -5.475 1.00 0.00 C ATOM 408 OXT ALA A 25 18.275 -3.172 -5.878 1.00 0.00 O ATOM 0 H ALA A 25 16.328 -2.334 -3.290 1.00 0.00 H new ATOM 0 HA ALA A 25 15.297 -2.236 -6.102 1.00 0.00 H new ATOM 0 HB1 ALA A 25 17.263 -0.775 -6.489 1.00 0.00 H new ATOM 0 HB2 ALA A 25 16.230 -0.128 -5.192 1.00 0.00 H new ATOM 0 HB3 ALA A 25 17.744 -0.972 -4.787 1.00 0.00 H new TER 414 ALA A 25