USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 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 -168:sc= -0.116 (180deg=-0.471) USER MOD Single : A 1 MET N :NH3+ -116:sc= -0.985 (180deg=-3.33!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.136 X(o=-0.14,f=-0.14) 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 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.452 0.437 1.273 1.00 0.00 N ATOM 2 CA MET A 1 19.362 0.596 0.266 1.00 0.00 C ATOM 3 C MET A 1 18.304 1.572 0.786 1.00 0.00 C ATOM 4 O MET A 1 17.187 1.187 1.071 1.00 0.00 O ATOM 5 CB MET A 1 18.765 -0.803 0.099 1.00 0.00 C ATOM 6 CG MET A 1 19.424 -1.502 -1.091 1.00 0.00 C ATOM 7 SD MET A 1 18.145 -2.217 -2.153 1.00 0.00 S ATOM 8 CE MET A 1 17.485 -3.397 -0.951 1.00 0.00 C ATOM 0 H1 MET A 1 21.345 0.795 0.878 1.00 0.00 H new ATOM 0 H2 MET A 1 20.213 0.974 2.131 1.00 0.00 H new ATOM 0 H3 MET A 1 20.559 -0.569 1.513 1.00 0.00 H new ATOM 0 HA MET A 1 19.729 0.996 -0.679 1.00 0.00 H new ATOM 0 HB2 MET A 1 18.919 -1.386 1.007 1.00 0.00 H new ATOM 0 HB3 MET A 1 17.688 -0.734 -0.057 1.00 0.00 H new ATOM 0 HG2 MET A 1 20.026 -0.791 -1.657 1.00 0.00 H new ATOM 0 HG3 MET A 1 20.099 -2.283 -0.740 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.822 -4.099 -1.457 1.00 0.00 H new ATOM 0 HE2 MET A 1 18.307 -3.943 -0.488 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.928 -2.861 -0.183 1.00 0.00 H new ATOM 20 N PRO A 2 18.701 2.810 0.893 1.00 0.00 N ATOM 21 CA PRO A 2 17.784 3.862 1.386 1.00 0.00 C ATOM 22 C PRO A 2 16.820 4.286 0.275 1.00 0.00 C ATOM 23 O PRO A 2 16.985 3.923 -0.873 1.00 0.00 O ATOM 24 CB PRO A 2 18.722 5.004 1.761 1.00 0.00 C ATOM 25 CG PRO A 2 19.948 4.802 0.925 1.00 0.00 C ATOM 26 CD PRO A 2 20.028 3.338 0.567 1.00 0.00 C ATOM 0 HA PRO A 2 17.163 3.538 2.221 1.00 0.00 H new ATOM 0 HB2 PRO A 2 18.263 5.972 1.558 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.963 4.982 2.824 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.900 5.413 0.024 1.00 0.00 H new ATOM 0 HG3 PRO A 2 20.839 5.110 1.473 1.00 0.00 H new ATOM 0 HD2 PRO A 2 20.263 3.199 -0.488 1.00 0.00 H new ATOM 0 HD3 PRO A 2 20.808 2.832 1.136 1.00 0.00 H new ATOM 34 N GLY A 3 15.810 5.044 0.607 1.00 0.00 N ATOM 35 CA GLY A 3 14.837 5.479 -0.435 1.00 0.00 C ATOM 36 C GLY A 3 14.202 4.245 -1.079 1.00 0.00 C ATOM 37 O GLY A 3 13.592 4.322 -2.127 1.00 0.00 O ATOM 0 H GLY A 3 15.617 5.380 1.551 1.00 0.00 H new ATOM 0 HA2 GLY A 3 14.067 6.108 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 3 15.341 6.080 -1.192 1.00 0.00 H new ATOM 41 N THR A 4 14.343 3.104 -0.458 1.00 0.00 N ATOM 42 CA THR A 4 13.752 1.864 -1.031 1.00 0.00 C ATOM 43 C THR A 4 12.733 1.290 -0.037 1.00 0.00 C ATOM 44 O THR A 4 11.623 0.950 -0.394 1.00 0.00 O ATOM 45 CB THR A 4 14.887 0.855 -1.321 1.00 0.00 C ATOM 46 OG1 THR A 4 14.769 0.397 -2.660 1.00 0.00 O ATOM 47 CG2 THR A 4 14.827 -0.349 -0.370 1.00 0.00 C ATOM 0 H THR A 4 14.843 2.979 0.422 1.00 0.00 H new ATOM 0 HA THR A 4 13.235 2.078 -1.966 1.00 0.00 H new ATOM 0 HB THR A 4 15.841 1.361 -1.170 1.00 0.00 H new ATOM 0 HG1 THR A 4 15.487 -0.242 -2.852 1.00 0.00 H new ATOM 0 HG21 THR A 4 15.639 -1.037 -0.603 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.927 -0.005 0.659 1.00 0.00 H new ATOM 0 HG23 THR A 4 13.872 -0.861 -0.491 1.00 0.00 H new ATOM 55 N ILE A 5 13.108 1.182 1.208 1.00 0.00 N ATOM 56 CA ILE A 5 12.173 0.634 2.227 1.00 0.00 C ATOM 57 C ILE A 5 11.029 1.623 2.455 1.00 0.00 C ATOM 58 O ILE A 5 9.875 1.248 2.500 1.00 0.00 O ATOM 59 CB ILE A 5 12.923 0.411 3.541 1.00 0.00 C ATOM 60 CG1 ILE A 5 14.164 -0.448 3.280 1.00 0.00 C ATOM 61 CG2 ILE A 5 12.009 -0.305 4.536 1.00 0.00 C ATOM 62 CD1 ILE A 5 13.736 -1.851 2.841 1.00 0.00 C ATOM 0 H ILE A 5 14.025 1.451 1.563 1.00 0.00 H new ATOM 0 HA ILE A 5 11.768 -0.315 1.874 1.00 0.00 H new ATOM 0 HB ILE A 5 13.226 1.373 3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.782 0.012 2.509 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.773 -0.508 4.182 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.544 -0.464 5.472 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.125 0.305 4.722 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.706 -1.267 4.124 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.621 -2.460 2.656 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.137 -2.311 3.627 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.145 -1.782 1.927 1.00 0.00 H new ATOM 74 N LYS A 6 11.335 2.885 2.594 1.00 0.00 N ATOM 75 CA LYS A 6 10.253 3.886 2.815 1.00 0.00 C ATOM 76 C LYS A 6 9.126 3.619 1.822 1.00 0.00 C ATOM 77 O LYS A 6 7.961 3.797 2.122 1.00 0.00 O ATOM 78 CB LYS A 6 10.802 5.298 2.602 1.00 0.00 C ATOM 79 CG LYS A 6 10.152 6.254 3.605 1.00 0.00 C ATOM 80 CD LYS A 6 9.610 7.481 2.868 1.00 0.00 C ATOM 81 CE LYS A 6 10.315 8.738 3.382 1.00 0.00 C ATOM 82 NZ LYS A 6 10.006 9.791 2.374 1.00 0.00 N ATOM 0 H LYS A 6 12.282 3.264 2.564 1.00 0.00 H new ATOM 0 HA LYS A 6 9.877 3.803 3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.885 5.302 2.729 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.599 5.629 1.584 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.344 5.748 4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.881 6.561 4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.770 7.374 1.795 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.534 7.566 3.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.951 9.019 4.370 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.390 8.580 3.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.456 10.685 2.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.370 9.499 1.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.976 9.925 2.316 1.00 0.00 H new ATOM 96 N GLU A 7 9.464 3.181 0.640 1.00 0.00 N ATOM 97 CA GLU A 7 8.414 2.889 -0.373 1.00 0.00 C ATOM 98 C GLU A 7 7.615 1.666 0.073 1.00 0.00 C ATOM 99 O GLU A 7 6.417 1.729 0.262 1.00 0.00 O ATOM 100 CB GLU A 7 9.070 2.597 -1.724 1.00 0.00 C ATOM 101 CG GLU A 7 9.847 3.827 -2.194 1.00 0.00 C ATOM 102 CD GLU A 7 9.041 4.560 -3.269 1.00 0.00 C ATOM 103 OE1 GLU A 7 8.125 3.961 -3.806 1.00 0.00 O ATOM 104 OE2 GLU A 7 9.357 5.708 -3.537 1.00 0.00 O ATOM 0 H GLU A 7 10.422 3.013 0.333 1.00 0.00 H new ATOM 0 HA GLU A 7 7.752 3.750 -0.470 1.00 0.00 H new ATOM 0 HB2 GLU A 7 9.741 1.742 -1.637 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.310 2.332 -2.459 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.040 4.492 -1.352 1.00 0.00 H new ATOM 0 HG3 GLU A 7 10.816 3.528 -2.592 1.00 0.00 H new ATOM 111 N ASN A 8 8.272 0.552 0.251 1.00 0.00 N ATOM 112 CA ASN A 8 7.548 -0.675 0.691 1.00 0.00 C ATOM 113 C ASN A 8 6.778 -0.377 1.979 1.00 0.00 C ATOM 114 O ASN A 8 5.857 -1.083 2.342 1.00 0.00 O ATOM 115 CB ASN A 8 8.547 -1.798 0.941 1.00 0.00 C ATOM 116 CG ASN A 8 7.818 -3.016 1.512 1.00 0.00 C ATOM 117 OD1 ASN A 8 7.199 -3.766 0.782 1.00 0.00 O ATOM 118 ND2 ASN A 8 7.864 -3.246 2.795 1.00 0.00 N ATOM 0 H ASN A 8 9.276 0.438 0.111 1.00 0.00 H new ATOM 0 HA ASN A 8 6.850 -0.982 -0.087 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.049 -2.065 0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.318 -1.464 1.635 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.381 -4.055 3.186 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.383 -2.617 3.408 1.00 0.00 H new ATOM 125 N ILE A 9 7.149 0.664 2.672 1.00 0.00 N ATOM 126 CA ILE A 9 6.442 1.014 3.937 1.00 0.00 C ATOM 127 C ILE A 9 5.337 2.027 3.639 1.00 0.00 C ATOM 128 O ILE A 9 4.497 2.307 4.472 1.00 0.00 O ATOM 129 CB ILE A 9 7.439 1.628 4.915 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.665 0.712 5.022 1.00 0.00 C ATOM 131 CG2 ILE A 9 6.777 1.798 6.288 1.00 0.00 C ATOM 132 CD1 ILE A 9 8.412 -0.403 6.042 1.00 0.00 C ATOM 0 H ILE A 9 7.913 1.289 2.416 1.00 0.00 H new ATOM 0 HA ILE A 9 6.004 0.116 4.372 1.00 0.00 H new ATOM 0 HB ILE A 9 7.754 2.608 4.558 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.889 0.278 4.047 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.537 1.294 5.319 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.491 2.237 6.985 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.911 2.453 6.196 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.458 0.825 6.661 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.291 -1.044 6.106 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.211 0.036 7.019 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.553 -0.996 5.728 1.00 0.00 H new ATOM 144 N ILE A 10 5.325 2.571 2.456 1.00 0.00 N ATOM 145 CA ILE A 10 4.270 3.558 2.098 1.00 0.00 C ATOM 146 C ILE A 10 3.412 2.935 1.011 1.00 0.00 C ATOM 147 O ILE A 10 2.204 3.066 0.980 1.00 0.00 O ATOM 148 CB ILE A 10 4.938 4.849 1.592 1.00 0.00 C ATOM 149 CG1 ILE A 10 4.116 6.053 2.050 1.00 0.00 C ATOM 150 CG2 ILE A 10 5.044 4.858 0.060 1.00 0.00 C ATOM 151 CD1 ILE A 10 2.648 5.840 1.678 1.00 0.00 C ATOM 0 H ILE A 10 6.002 2.374 1.719 1.00 0.00 H new ATOM 0 HA ILE A 10 3.651 3.809 2.959 1.00 0.00 H new ATOM 0 HB ILE A 10 5.946 4.899 2.004 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.214 6.185 3.128 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.492 6.963 1.582 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.520 5.783 -0.266 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.641 4.007 -0.268 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.046 4.791 -0.374 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.062 6.699 2.005 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.559 5.730 0.597 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.276 4.940 2.167 1.00 0.00 H new ATOM 163 N PHE A 11 4.055 2.246 0.125 1.00 0.00 N ATOM 164 CA PHE A 11 3.350 1.577 -0.975 1.00 0.00 C ATOM 165 C PHE A 11 2.322 0.611 -0.387 1.00 0.00 C ATOM 166 O PHE A 11 1.279 0.368 -0.962 1.00 0.00 O ATOM 167 CB PHE A 11 4.396 0.819 -1.776 1.00 0.00 C ATOM 168 CG PHE A 11 4.234 1.125 -3.238 1.00 0.00 C ATOM 169 CD1 PHE A 11 4.687 2.348 -3.744 1.00 0.00 C ATOM 170 CD2 PHE A 11 3.635 0.191 -4.083 1.00 0.00 C ATOM 171 CE1 PHE A 11 4.539 2.636 -5.106 1.00 0.00 C ATOM 172 CE2 PHE A 11 3.486 0.476 -5.446 1.00 0.00 C ATOM 173 CZ PHE A 11 3.938 1.699 -5.958 1.00 0.00 C ATOM 0 H PHE A 11 5.067 2.118 0.122 1.00 0.00 H new ATOM 0 HA PHE A 11 2.828 2.288 -1.615 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.396 1.100 -1.444 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.293 -0.253 -1.605 1.00 0.00 H new ATOM 0 HD1 PHE A 11 5.150 3.068 -3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.286 -0.751 -3.687 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.888 3.579 -5.500 1.00 0.00 H new ATOM 0 HE2 PHE A 11 3.023 -0.246 -6.102 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.823 1.920 -7.009 1.00 0.00 H new ATOM 183 N GLY A 12 2.604 0.073 0.769 1.00 0.00 N ATOM 184 CA GLY A 12 1.638 -0.861 1.412 1.00 0.00 C ATOM 185 C GLY A 12 0.466 -0.047 1.952 1.00 0.00 C ATOM 186 O GLY A 12 -0.684 -0.394 1.769 1.00 0.00 O ATOM 0 H GLY A 12 3.462 0.240 1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.287 -1.599 0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.122 -1.410 2.220 1.00 0.00 H new ATOM 190 N VAL A 13 0.751 1.048 2.603 1.00 0.00 N ATOM 191 CA VAL A 13 -0.342 1.902 3.139 1.00 0.00 C ATOM 192 C VAL A 13 -1.294 2.242 1.989 1.00 0.00 C ATOM 193 O VAL A 13 -2.455 2.539 2.194 1.00 0.00 O ATOM 194 CB VAL A 13 0.263 3.185 3.728 1.00 0.00 C ATOM 195 CG1 VAL A 13 -0.783 4.303 3.759 1.00 0.00 C ATOM 196 CG2 VAL A 13 0.745 2.907 5.154 1.00 0.00 C ATOM 0 H VAL A 13 1.696 1.387 2.786 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.889 1.381 3.924 1.00 0.00 H new ATOM 0 HB VAL A 13 1.100 3.500 3.104 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.339 5.205 4.179 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.128 4.506 2.745 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.628 3.994 4.375 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.175 3.815 5.576 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.097 2.586 5.767 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.501 2.122 5.136 1.00 0.00 H new ATOM 206 N SER A 14 -0.807 2.188 0.779 1.00 0.00 N ATOM 207 CA SER A 14 -1.674 2.494 -0.392 1.00 0.00 C ATOM 208 C SER A 14 -2.248 1.187 -0.939 1.00 0.00 C ATOM 209 O SER A 14 -3.426 1.082 -1.219 1.00 0.00 O ATOM 210 CB SER A 14 -0.844 3.183 -1.476 1.00 0.00 C ATOM 211 OG SER A 14 -1.682 4.048 -2.228 1.00 0.00 O ATOM 0 H SER A 14 0.157 1.944 0.552 1.00 0.00 H new ATOM 0 HA SER A 14 -2.486 3.155 -0.089 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.030 3.749 -1.023 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.389 2.439 -2.130 1.00 0.00 H new ATOM 0 HG SER A 14 -1.153 4.493 -2.923 1.00 0.00 H new ATOM 217 N TYR A 15 -1.424 0.185 -1.082 1.00 0.00 N ATOM 218 CA TYR A 15 -1.918 -1.122 -1.596 1.00 0.00 C ATOM 219 C TYR A 15 -2.893 -1.709 -0.581 1.00 0.00 C ATOM 220 O TYR A 15 -4.041 -1.966 -0.882 1.00 0.00 O ATOM 221 CB TYR A 15 -0.738 -2.073 -1.778 1.00 0.00 C ATOM 222 CG TYR A 15 -1.039 -3.052 -2.887 1.00 0.00 C ATOM 223 CD1 TYR A 15 -1.533 -2.594 -4.114 1.00 0.00 C ATOM 224 CD2 TYR A 15 -0.823 -4.421 -2.686 1.00 0.00 C ATOM 225 CE1 TYR A 15 -1.813 -3.505 -5.141 1.00 0.00 C ATOM 226 CE2 TYR A 15 -1.103 -5.332 -3.712 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.597 -4.874 -4.939 1.00 0.00 C ATOM 228 OH TYR A 15 -1.873 -5.772 -5.950 1.00 0.00 O ATOM 0 H TYR A 15 -0.428 0.216 -0.864 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.418 -0.982 -2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.164 -1.508 -2.014 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.544 -2.609 -0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.698 -1.538 -4.269 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.440 -4.774 -1.740 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.195 -3.152 -6.087 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.938 -6.388 -3.557 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.666 -6.680 -5.646 1.00 0.00 H new ATOM 238 N ASP A 16 -2.451 -1.904 0.631 1.00 0.00 N ATOM 239 CA ASP A 16 -3.366 -2.452 1.668 1.00 0.00 C ATOM 240 C ASP A 16 -4.658 -1.641 1.637 1.00 0.00 C ATOM 241 O ASP A 16 -5.713 -2.108 2.019 1.00 0.00 O ATOM 242 CB ASP A 16 -2.714 -2.333 3.049 1.00 0.00 C ATOM 243 CG ASP A 16 -1.442 -3.183 3.087 1.00 0.00 C ATOM 244 OD1 ASP A 16 -1.512 -4.335 2.692 1.00 0.00 O ATOM 245 OD2 ASP A 16 -0.421 -2.668 3.513 1.00 0.00 O ATOM 0 H ASP A 16 -1.501 -1.708 0.946 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.575 -3.503 1.470 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.475 -1.291 3.261 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.409 -2.664 3.821 1.00 0.00 H new ATOM 250 N GLU A 17 -4.578 -0.424 1.169 1.00 0.00 N ATOM 251 CA GLU A 17 -5.790 0.433 1.087 1.00 0.00 C ATOM 252 C GLU A 17 -6.436 0.239 -0.285 1.00 0.00 C ATOM 253 O GLU A 17 -7.619 0.450 -0.462 1.00 0.00 O ATOM 254 CB GLU A 17 -5.391 1.901 1.258 1.00 0.00 C ATOM 255 CG GLU A 17 -6.642 2.744 1.511 1.00 0.00 C ATOM 256 CD GLU A 17 -7.249 3.171 0.173 1.00 0.00 C ATOM 257 OE1 GLU A 17 -6.571 3.862 -0.569 1.00 0.00 O ATOM 258 OE2 GLU A 17 -8.381 2.799 -0.086 1.00 0.00 O ATOM 0 H GLU A 17 -3.718 0.014 0.838 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.493 0.158 1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.695 2.005 2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.875 2.255 0.365 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.369 2.171 2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.388 3.623 2.104 1.00 0.00 H new ATOM 265 N TYR A 18 -5.664 -0.163 -1.260 1.00 0.00 N ATOM 266 CA TYR A 18 -6.231 -0.371 -2.621 1.00 0.00 C ATOM 267 C TYR A 18 -6.934 -1.729 -2.678 1.00 0.00 C ATOM 268 O TYR A 18 -8.020 -1.855 -3.207 1.00 0.00 O ATOM 269 CB TYR A 18 -5.103 -0.336 -3.653 1.00 0.00 C ATOM 270 CG TYR A 18 -5.519 0.520 -4.824 1.00 0.00 C ATOM 271 CD1 TYR A 18 -5.627 1.907 -4.675 1.00 0.00 C ATOM 272 CD2 TYR A 18 -5.796 -0.075 -6.061 1.00 0.00 C ATOM 273 CE1 TYR A 18 -6.013 2.701 -5.762 1.00 0.00 C ATOM 274 CE2 TYR A 18 -6.183 0.717 -7.147 1.00 0.00 C ATOM 275 CZ TYR A 18 -6.290 2.106 -6.998 1.00 0.00 C ATOM 276 OH TYR A 18 -6.673 2.888 -8.069 1.00 0.00 O ATOM 0 H TYR A 18 -4.666 -0.356 -1.171 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.949 0.419 -2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.195 0.063 -3.201 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.873 -1.347 -3.991 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -5.413 2.366 -3.721 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.711 -1.145 -6.176 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.097 3.772 -5.647 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.399 0.258 -8.100 1.00 0.00 H new ATOM 0 HH TYR A 18 -6.826 2.318 -8.852 1.00 0.00 H new ATOM 286 N ARG A 19 -6.322 -2.746 -2.137 1.00 0.00 N ATOM 287 CA ARG A 19 -6.953 -4.097 -2.161 1.00 0.00 C ATOM 288 C ARG A 19 -8.199 -4.098 -1.275 1.00 0.00 C ATOM 289 O ARG A 19 -9.066 -4.939 -1.407 1.00 0.00 O ATOM 290 CB ARG A 19 -5.958 -5.135 -1.635 1.00 0.00 C ATOM 291 CG ARG A 19 -4.687 -5.104 -2.483 1.00 0.00 C ATOM 292 CD ARG A 19 -3.556 -5.803 -1.727 1.00 0.00 C ATOM 293 NE ARG A 19 -3.056 -6.955 -2.531 1.00 0.00 N ATOM 294 CZ ARG A 19 -2.262 -7.835 -1.986 1.00 0.00 C ATOM 295 NH1 ARG A 19 -1.642 -7.551 -0.872 1.00 0.00 N ATOM 296 NH2 ARG A 19 -2.087 -8.998 -2.552 1.00 0.00 N ATOM 0 H ARG A 19 -5.412 -2.701 -1.679 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.234 -4.345 -3.185 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.717 -4.927 -0.593 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.404 -6.129 -1.666 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.862 -5.599 -3.438 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.409 -4.074 -2.704 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.745 -5.101 -1.535 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.913 -6.150 -0.758 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.335 -7.055 -3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.779 -6.642 -0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.021 -8.238 -0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.571 -9.220 -3.422 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.466 -9.685 -2.125 1.00 0.00 H new ATOM 310 N TYR A 20 -8.296 -3.165 -0.367 1.00 0.00 N ATOM 311 CA TYR A 20 -9.486 -3.117 0.529 1.00 0.00 C ATOM 312 C TYR A 20 -10.685 -2.551 -0.235 1.00 0.00 C ATOM 313 O TYR A 20 -11.819 -2.895 0.029 1.00 0.00 O ATOM 314 CB TYR A 20 -9.184 -2.224 1.733 1.00 0.00 C ATOM 315 CG TYR A 20 -10.458 -1.972 2.502 1.00 0.00 C ATOM 316 CD1 TYR A 20 -11.102 -3.031 3.153 1.00 0.00 C ATOM 317 CD2 TYR A 20 -11.000 -0.683 2.559 1.00 0.00 C ATOM 318 CE1 TYR A 20 -12.286 -2.800 3.863 1.00 0.00 C ATOM 319 CE2 TYR A 20 -12.184 -0.452 3.268 1.00 0.00 C ATOM 320 CZ TYR A 20 -12.828 -1.510 3.920 1.00 0.00 C ATOM 321 OH TYR A 20 -13.996 -1.283 4.618 1.00 0.00 O ATOM 0 H TYR A 20 -7.603 -2.434 -0.207 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.718 -4.125 0.872 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -8.446 -2.701 2.377 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -8.754 -1.279 1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.685 -4.026 3.107 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.504 0.134 2.056 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.782 -3.617 4.367 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.601 0.543 3.312 1.00 0.00 H new ATOM 0 HH TYR A 20 -14.234 -0.334 4.558 1.00 0.00 H new ATOM 331 N ARG A 21 -10.443 -1.679 -1.174 1.00 0.00 N ATOM 332 CA ARG A 21 -11.573 -1.088 -1.947 1.00 0.00 C ATOM 333 C ARG A 21 -11.924 -1.999 -3.123 1.00 0.00 C ATOM 334 O ARG A 21 -13.079 -2.206 -3.436 1.00 0.00 O ATOM 335 CB ARG A 21 -11.160 0.286 -2.475 1.00 0.00 C ATOM 336 CG ARG A 21 -12.304 1.277 -2.264 1.00 0.00 C ATOM 337 CD ARG A 21 -11.862 2.670 -2.711 1.00 0.00 C ATOM 338 NE ARG A 21 -11.911 3.602 -1.550 1.00 0.00 N ATOM 339 CZ ARG A 21 -12.944 4.383 -1.384 1.00 0.00 C ATOM 340 NH1 ARG A 21 -14.019 3.929 -0.802 1.00 0.00 N ATOM 341 NH2 ARG A 21 -12.901 5.618 -1.803 1.00 0.00 N ATOM 0 H ARG A 21 -9.515 -1.350 -1.440 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.442 -0.986 -1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.265 0.632 -1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.912 0.221 -3.534 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.180 0.963 -2.831 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.594 1.296 -1.213 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.851 2.630 -3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.511 3.031 -3.509 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.138 3.630 -0.885 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.053 2.963 -0.476 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.826 4.540 -0.673 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.061 5.973 -2.260 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.708 6.229 -1.674 1.00 0.00 H new ATOM 355 N SER A 22 -10.938 -2.542 -3.781 1.00 0.00 N ATOM 356 CA SER A 22 -11.216 -3.433 -4.941 1.00 0.00 C ATOM 357 C SER A 22 -11.852 -4.737 -4.454 1.00 0.00 C ATOM 358 O SER A 22 -12.667 -5.330 -5.134 1.00 0.00 O ATOM 359 CB SER A 22 -9.907 -3.746 -5.668 1.00 0.00 C ATOM 360 OG SER A 22 -10.177 -4.595 -6.775 1.00 0.00 O ATOM 0 H SER A 22 -9.950 -2.407 -3.565 1.00 0.00 H new ATOM 0 HA SER A 22 -11.903 -2.931 -5.623 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.437 -2.823 -6.009 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.206 -4.229 -4.987 1.00 0.00 H new ATOM 0 HG SER A 22 -9.341 -4.797 -7.244 1.00 0.00 H new ATOM 366 N VAL A 23 -11.488 -5.192 -3.287 1.00 0.00 N ATOM 367 CA VAL A 23 -12.073 -6.460 -2.767 1.00 0.00 C ATOM 368 C VAL A 23 -13.516 -6.217 -2.315 1.00 0.00 C ATOM 369 O VAL A 23 -14.411 -6.974 -2.633 1.00 0.00 O ATOM 370 CB VAL A 23 -11.246 -6.956 -1.581 1.00 0.00 C ATOM 371 CG1 VAL A 23 -11.453 -6.022 -0.387 1.00 0.00 C ATOM 372 CG2 VAL A 23 -11.694 -8.371 -1.206 1.00 0.00 C ATOM 0 H VAL A 23 -10.811 -4.741 -2.671 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.064 -7.210 -3.558 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.190 -6.968 -1.853 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.863 -6.376 0.458 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.136 -5.014 -0.654 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -12.508 -6.010 -0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.106 -8.727 -0.360 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -12.749 -8.358 -0.934 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.546 -9.037 -2.056 1.00 0.00 H new ATOM 382 N ILE A 24 -13.750 -5.166 -1.578 1.00 0.00 N ATOM 383 CA ILE A 24 -15.137 -4.879 -1.112 1.00 0.00 C ATOM 384 C ILE A 24 -15.542 -3.478 -1.573 1.00 0.00 C ATOM 385 O ILE A 24 -16.104 -2.701 -0.828 1.00 0.00 O ATOM 386 CB ILE A 24 -15.192 -4.959 0.416 1.00 0.00 C ATOM 387 CG1 ILE A 24 -14.951 -6.404 0.851 1.00 0.00 C ATOM 388 CG2 ILE A 24 -16.570 -4.509 0.906 1.00 0.00 C ATOM 389 CD1 ILE A 24 -13.805 -6.446 1.860 1.00 0.00 C ATOM 0 H ILE A 24 -13.043 -4.495 -1.279 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.825 -5.613 -1.532 1.00 0.00 H new ATOM 0 HB ILE A 24 -14.427 -4.310 0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -15.856 -6.817 1.295 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -14.710 -7.021 -0.015 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -16.606 -4.567 1.994 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -16.750 -3.481 0.591 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -17.337 -5.158 0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.632 -7.476 2.171 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -12.900 -6.049 1.400 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.064 -5.843 2.730 1.00 0.00 H new ATOM 401 N LYS A 25 -15.254 -3.149 -2.802 1.00 0.00 N ATOM 402 CA LYS A 25 -15.617 -1.802 -3.318 1.00 0.00 C ATOM 403 C LYS A 25 -17.053 -1.466 -2.909 1.00 0.00 C ATOM 404 O LYS A 25 -17.404 -0.317 -2.729 1.00 0.00 O ATOM 405 CB LYS A 25 -15.506 -1.803 -4.842 1.00 0.00 C ATOM 406 CG LYS A 25 -14.522 -0.717 -5.284 1.00 0.00 C ATOM 407 CD LYS A 25 -15.233 0.268 -6.213 1.00 0.00 C ATOM 408 CE LYS A 25 -14.578 0.228 -7.596 1.00 0.00 C ATOM 409 NZ LYS A 25 -15.692 0.464 -8.555 1.00 0.00 N ATOM 0 H LYS A 25 -14.782 -3.757 -3.471 1.00 0.00 H new ATOM 0 HA LYS A 25 -14.941 -1.055 -2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -15.168 -2.779 -5.192 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -16.484 -1.625 -5.288 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.128 -0.193 -4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -13.672 -1.168 -5.796 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.290 0.012 -6.292 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.179 1.276 -5.802 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.807 0.993 -7.690 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.097 -0.733 -7.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -15.322 0.451 -9.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -16.407 -0.283 -8.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -16.126 1.389 -8.362 1.00 0.00 H new ATOM 423 N ALA A 26 -17.886 -2.460 -2.761 1.00 0.00 N ATOM 424 CA ALA A 26 -19.298 -2.195 -2.365 1.00 0.00 C ATOM 425 C ALA A 26 -19.917 -3.473 -1.798 1.00 0.00 C ATOM 426 O ALA A 26 -19.702 -4.523 -2.382 1.00 0.00 O ATOM 427 CB ALA A 26 -20.096 -1.741 -3.590 1.00 0.00 C ATOM 428 OXT ALA A 26 -20.596 -3.383 -0.788 1.00 0.00 O ATOM 0 H ALA A 26 -17.650 -3.443 -2.897 1.00 0.00 H new ATOM 0 HA ALA A 26 -19.321 -1.413 -1.607 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -21.129 -1.547 -3.300 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -19.655 -0.830 -3.994 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -20.073 -2.523 -4.349 1.00 0.00 H new TER 434 ALA A 26