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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= 1.35 (180deg=0.975) USER MOD Single : A 4 THR OG1 : rot -60:sc= 0.146 USER MOD Single : A 6 LYS NZ :NH3+ -116:sc= 0.209 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0.023) USER MOD Single : A 14 SER OG : rot -68:sc= 1.17 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 59:sc= 1.55 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.248 -3.220 -2.377 1.00 0.00 N ATOM 2 CA MET A 1 -13.795 -2.527 -1.176 1.00 0.00 C ATOM 3 C MET A 1 -13.400 -1.047 -1.194 1.00 0.00 C ATOM 4 O MET A 1 -12.562 -0.638 -1.970 1.00 0.00 O ATOM 5 CB MET A 1 -13.158 -3.242 0.016 1.00 0.00 C ATOM 6 CG MET A 1 -13.947 -4.515 0.324 1.00 0.00 C ATOM 7 SD MET A 1 -13.461 -5.823 -0.829 1.00 0.00 S ATOM 8 CE MET A 1 -15.128 -6.285 -1.363 1.00 0.00 C ATOM 0 H1 MET A 1 -13.359 -4.248 -2.265 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.764 -2.906 -3.224 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.239 -2.990 -2.481 1.00 0.00 H new ATOM 0 HA MET A 1 -14.884 -2.562 -1.136 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.120 -3.489 -0.206 1.00 0.00 H new ATOM 0 HB3 MET A 1 -13.150 -2.586 0.886 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.759 -4.832 1.350 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.016 -4.321 0.241 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.066 -7.093 -2.092 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.707 -6.617 -0.501 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.616 -5.423 -1.818 1.00 0.00 H new ATOM 20 N PRO A 2 -14.027 -0.294 -0.332 1.00 0.00 N ATOM 21 CA PRO A 2 -13.747 1.161 -0.243 1.00 0.00 C ATOM 22 C PRO A 2 -12.384 1.406 0.414 1.00 0.00 C ATOM 23 O PRO A 2 -11.760 0.501 0.931 1.00 0.00 O ATOM 24 CB PRO A 2 -14.879 1.688 0.634 1.00 0.00 C ATOM 25 CG PRO A 2 -15.318 0.514 1.450 1.00 0.00 C ATOM 26 CD PRO A 2 -15.048 -0.721 0.631 1.00 0.00 C ATOM 0 HA PRO A 2 -13.704 1.651 -1.216 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.538 2.505 1.270 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.698 2.076 0.029 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.775 0.476 2.394 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -16.377 0.590 1.695 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -14.691 -1.542 1.253 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.949 -1.071 0.128 1.00 0.00 H new ATOM 34 N GLY A 3 -11.919 2.628 0.395 1.00 0.00 N ATOM 35 CA GLY A 3 -10.597 2.936 1.016 1.00 0.00 C ATOM 36 C GLY A 3 -10.204 4.378 0.690 1.00 0.00 C ATOM 37 O GLY A 3 -11.008 5.155 0.213 1.00 0.00 O ATOM 0 H GLY A 3 -12.398 3.426 -0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.649 2.797 2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.839 2.248 0.643 1.00 0.00 H new ATOM 41 N THR A 4 -8.977 4.745 0.939 1.00 0.00 N ATOM 42 CA THR A 4 -8.541 6.140 0.638 1.00 0.00 C ATOM 43 C THR A 4 -8.156 6.246 -0.840 1.00 0.00 C ATOM 44 O THR A 4 -7.129 6.799 -1.176 1.00 0.00 O ATOM 45 CB THR A 4 -7.332 6.500 1.508 1.00 0.00 C ATOM 46 OG1 THR A 4 -7.110 7.902 1.449 1.00 0.00 O ATOM 47 CG2 THR A 4 -6.092 5.763 0.998 1.00 0.00 C ATOM 0 H THR A 4 -8.258 4.141 1.337 1.00 0.00 H new ATOM 0 HA THR A 4 -9.358 6.829 0.852 1.00 0.00 H new ATOM 0 HB THR A 4 -7.526 6.204 2.539 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.932 8.166 0.522 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.234 6.021 1.619 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.263 4.688 1.045 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.894 6.054 -0.034 1.00 0.00 H new ATOM 55 N ILE A 5 -8.990 5.726 -1.714 1.00 0.00 N ATOM 56 CA ILE A 5 -8.728 5.772 -3.180 1.00 0.00 C ATOM 57 C ILE A 5 -7.228 5.867 -3.456 1.00 0.00 C ATOM 58 O ILE A 5 -6.732 6.860 -3.947 1.00 0.00 O ATOM 59 CB ILE A 5 -9.441 6.975 -3.758 1.00 0.00 C ATOM 60 CG1 ILE A 5 -10.943 6.699 -3.828 1.00 0.00 C ATOM 61 CG2 ILE A 5 -8.905 7.244 -5.161 1.00 0.00 C ATOM 62 CD1 ILE A 5 -11.689 7.747 -3.001 1.00 0.00 C ATOM 0 H ILE A 5 -9.861 5.261 -1.459 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.098 4.859 -3.646 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.267 7.844 -3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.282 6.728 -4.864 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.159 5.700 -3.450 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.414 8.110 -5.585 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.834 7.441 -5.110 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.084 6.373 -5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.761 7.553 -3.049 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.357 7.696 -1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.482 8.740 -3.400 1.00 0.00 H new ATOM 74 N LYS A 6 -6.520 4.833 -3.139 1.00 0.00 N ATOM 75 CA LYS A 6 -5.041 4.809 -3.360 1.00 0.00 C ATOM 76 C LYS A 6 -4.425 3.652 -2.571 1.00 0.00 C ATOM 77 O LYS A 6 -3.491 3.838 -1.816 1.00 0.00 O ATOM 78 CB LYS A 6 -4.410 6.119 -2.871 1.00 0.00 C ATOM 79 CG LYS A 6 -3.401 6.629 -3.906 1.00 0.00 C ATOM 80 CD LYS A 6 -4.048 6.677 -5.293 1.00 0.00 C ATOM 81 CE LYS A 6 -3.778 8.040 -5.932 1.00 0.00 C ATOM 82 NZ LYS A 6 -4.963 8.870 -5.579 1.00 0.00 N ATOM 0 H LYS A 6 -6.902 3.982 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.851 4.686 -4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.185 6.867 -2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.913 5.959 -1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.051 7.622 -3.625 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.528 5.977 -3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.646 5.882 -5.922 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.122 6.507 -5.212 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.858 8.481 -5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.664 7.954 -7.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.475 9.131 -6.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.594 8.327 -4.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.649 9.732 -5.089 1.00 0.00 H new ATOM 96 N GLU A 7 -4.929 2.459 -2.729 1.00 0.00 N ATOM 97 CA GLU A 7 -4.347 1.316 -1.970 1.00 0.00 C ATOM 98 C GLU A 7 -4.788 -0.011 -2.590 1.00 0.00 C ATOM 99 O GLU A 7 -5.388 -0.842 -1.937 1.00 0.00 O ATOM 100 CB GLU A 7 -4.814 1.379 -0.516 1.00 0.00 C ATOM 101 CG GLU A 7 -3.755 0.745 0.387 1.00 0.00 C ATOM 102 CD GLU A 7 -3.645 1.546 1.685 1.00 0.00 C ATOM 103 OE1 GLU A 7 -4.447 1.309 2.573 1.00 0.00 O ATOM 104 OE2 GLU A 7 -2.762 2.383 1.769 1.00 0.00 O ATOM 0 H GLU A 7 -5.710 2.227 -3.343 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.260 1.382 -2.011 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.985 2.415 -0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.763 0.855 -0.405 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.021 -0.289 0.607 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.792 0.725 -0.123 1.00 0.00 H new ATOM 111 N ASN A 8 -4.482 -0.228 -3.838 1.00 0.00 N ATOM 112 CA ASN A 8 -4.869 -1.511 -4.488 1.00 0.00 C ATOM 113 C ASN A 8 -3.610 -2.351 -4.705 1.00 0.00 C ATOM 114 O ASN A 8 -3.429 -2.970 -5.735 1.00 0.00 O ATOM 115 CB ASN A 8 -5.539 -1.226 -5.833 1.00 0.00 C ATOM 116 CG ASN A 8 -6.699 -2.202 -6.038 1.00 0.00 C ATOM 117 OD1 ASN A 8 -6.486 -3.370 -6.299 1.00 0.00 O ATOM 118 ND2 ASN A 8 -7.927 -1.772 -5.932 1.00 0.00 N ATOM 0 H ASN A 8 -3.980 0.428 -4.437 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.570 -2.052 -3.853 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.904 -0.199 -5.860 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.815 -1.329 -6.642 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.706 -2.416 -6.068 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.107 -0.792 -5.713 1.00 0.00 H new ATOM 125 N ILE A 9 -2.734 -2.363 -3.737 1.00 0.00 N ATOM 126 CA ILE A 9 -1.472 -3.140 -3.862 1.00 0.00 C ATOM 127 C ILE A 9 -1.689 -4.583 -3.412 1.00 0.00 C ATOM 128 O ILE A 9 -2.599 -4.887 -2.665 1.00 0.00 O ATOM 129 CB ILE A 9 -0.407 -2.506 -2.966 1.00 0.00 C ATOM 130 CG1 ILE A 9 -0.654 -0.998 -2.858 1.00 0.00 C ATOM 131 CG2 ILE A 9 0.981 -2.757 -3.554 1.00 0.00 C ATOM 132 CD1 ILE A 9 -0.895 -0.416 -4.251 1.00 0.00 C ATOM 0 H ILE A 9 -2.842 -1.861 -2.856 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.154 -3.131 -4.905 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.463 -2.953 -1.974 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.515 -0.805 -2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.203 -0.511 -2.393 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.736 -2.303 -2.912 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.159 -3.830 -3.621 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.039 -2.317 -4.549 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.071 0.657 -4.172 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.021 -0.595 -4.877 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.766 -0.894 -4.699 1.00 0.00 H new ATOM 144 N ILE A 10 -0.832 -5.470 -3.838 1.00 0.00 N ATOM 145 CA ILE A 10 -0.951 -6.890 -3.415 1.00 0.00 C ATOM 146 C ILE A 10 -0.125 -7.096 -2.157 1.00 0.00 C ATOM 147 O ILE A 10 0.189 -8.201 -1.762 1.00 0.00 O ATOM 148 CB ILE A 10 -0.431 -7.794 -4.520 1.00 0.00 C ATOM 149 CG1 ILE A 10 -1.336 -7.642 -5.732 1.00 0.00 C ATOM 150 CG2 ILE A 10 -0.439 -9.249 -4.043 1.00 0.00 C ATOM 151 CD1 ILE A 10 -0.905 -6.421 -6.544 1.00 0.00 C ATOM 0 H ILE A 10 -0.052 -5.269 -4.464 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.995 -7.133 -3.217 1.00 0.00 H new ATOM 0 HB ILE A 10 0.590 -7.517 -4.782 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.286 -8.538 -6.350 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.372 -7.532 -5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.066 -9.895 -4.838 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.200 -9.348 -3.165 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.457 -9.542 -3.786 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.555 -6.314 -7.412 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.978 -5.528 -5.924 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.125 -6.550 -6.876 1.00 0.00 H new ATOM 163 N PHE A 11 0.218 -6.020 -1.534 1.00 0.00 N ATOM 164 CA PHE A 11 1.023 -6.080 -0.288 1.00 0.00 C ATOM 165 C PHE A 11 0.422 -5.114 0.725 1.00 0.00 C ATOM 166 O PHE A 11 1.070 -4.670 1.653 1.00 0.00 O ATOM 167 CB PHE A 11 2.467 -5.681 -0.599 1.00 0.00 C ATOM 168 CG PHE A 11 3.411 -6.393 0.338 1.00 0.00 C ATOM 169 CD1 PHE A 11 3.541 -7.786 0.280 1.00 0.00 C ATOM 170 CD2 PHE A 11 4.163 -5.658 1.262 1.00 0.00 C ATOM 171 CE1 PHE A 11 4.422 -8.443 1.146 1.00 0.00 C ATOM 172 CE2 PHE A 11 5.044 -6.314 2.127 1.00 0.00 C ATOM 173 CZ PHE A 11 5.174 -7.707 2.070 1.00 0.00 C ATOM 0 H PHE A 11 -0.028 -5.078 -1.837 1.00 0.00 H new ATOM 0 HA PHE A 11 1.015 -7.091 0.120 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.708 -5.932 -1.632 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.585 -4.602 -0.497 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.961 -8.353 -0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.063 -4.584 1.307 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.522 -9.517 1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.624 -5.746 2.839 1.00 0.00 H new ATOM 0 HZ PHE A 11 5.854 -8.214 2.739 1.00 0.00 H new ATOM 183 N GLY A 12 -0.822 -4.792 0.544 1.00 0.00 N ATOM 184 CA GLY A 12 -1.505 -3.855 1.479 1.00 0.00 C ATOM 185 C GLY A 12 -2.373 -4.647 2.450 1.00 0.00 C ATOM 186 O GLY A 12 -3.534 -4.354 2.653 1.00 0.00 O ATOM 0 H GLY A 12 -1.404 -5.139 -0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.767 -3.270 2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.118 -3.149 0.919 1.00 0.00 H new ATOM 190 N VAL A 13 -1.810 -5.650 3.046 1.00 0.00 N ATOM 191 CA VAL A 13 -2.567 -6.493 4.010 1.00 0.00 C ATOM 192 C VAL A 13 -2.632 -5.802 5.375 1.00 0.00 C ATOM 193 O VAL A 13 -2.412 -6.418 6.400 1.00 0.00 O ATOM 194 CB VAL A 13 -1.832 -7.813 4.169 1.00 0.00 C ATOM 195 CG1 VAL A 13 -0.444 -7.529 4.737 1.00 0.00 C ATOM 196 CG2 VAL A 13 -2.607 -8.715 5.127 1.00 0.00 C ATOM 0 H VAL A 13 -0.839 -5.930 2.906 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.580 -6.652 3.639 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.744 -8.313 3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.098 -8.467 4.858 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.103 -6.879 4.054 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.541 -7.038 5.705 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.080 -9.662 5.241 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.691 -8.227 6.098 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.604 -8.900 4.726 1.00 0.00 H new ATOM 206 N SER A 14 -2.923 -4.537 5.392 1.00 0.00 N ATOM 207 CA SER A 14 -3.004 -3.792 6.677 1.00 0.00 C ATOM 208 C SER A 14 -1.622 -3.736 7.330 1.00 0.00 C ATOM 209 O SER A 14 -1.353 -4.408 8.306 1.00 0.00 O ATOM 210 CB SER A 14 -3.996 -4.489 7.601 1.00 0.00 C ATOM 211 OG SER A 14 -3.683 -4.176 8.953 1.00 0.00 O ATOM 0 H SER A 14 -3.111 -3.978 4.560 1.00 0.00 H new ATOM 0 HA SER A 14 -3.344 -2.773 6.490 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.012 -4.170 7.368 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.957 -5.567 7.447 1.00 0.00 H new ATOM 0 HG SER A 14 -2.830 -4.593 9.196 1.00 0.00 H new ATOM 217 N TYR A 15 -0.748 -2.929 6.796 1.00 0.00 N ATOM 218 CA TYR A 15 0.618 -2.809 7.374 1.00 0.00 C ATOM 219 C TYR A 15 0.982 -1.328 7.481 1.00 0.00 C ATOM 220 O TYR A 15 2.021 -0.896 7.021 1.00 0.00 O ATOM 221 CB TYR A 15 1.621 -3.521 6.463 1.00 0.00 C ATOM 222 CG TYR A 15 2.520 -4.406 7.293 1.00 0.00 C ATOM 223 CD1 TYR A 15 1.968 -5.254 8.260 1.00 0.00 C ATOM 224 CD2 TYR A 15 3.906 -4.376 7.094 1.00 0.00 C ATOM 225 CE1 TYR A 15 2.804 -6.073 9.031 1.00 0.00 C ATOM 226 CE2 TYR A 15 4.740 -5.195 7.866 1.00 0.00 C ATOM 227 CZ TYR A 15 4.189 -6.043 8.833 1.00 0.00 C ATOM 228 OH TYR A 15 5.012 -6.848 9.594 1.00 0.00 O ATOM 0 H TYR A 15 -0.923 -2.344 5.979 1.00 0.00 H new ATOM 0 HA TYR A 15 0.645 -3.267 8.363 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.092 -4.118 5.720 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.217 -2.788 5.919 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.899 -5.277 8.412 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.331 -3.723 6.347 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.379 -6.727 9.778 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.809 -5.172 7.715 1.00 0.00 H new ATOM 0 HH TYR A 15 5.945 -6.706 9.329 1.00 0.00 H new ATOM 238 N ASP A 16 0.128 -0.547 8.085 1.00 0.00 N ATOM 239 CA ASP A 16 0.407 0.907 8.223 1.00 0.00 C ATOM 240 C ASP A 16 0.954 1.449 6.902 1.00 0.00 C ATOM 241 O ASP A 16 2.059 1.948 6.828 1.00 0.00 O ATOM 242 CB ASP A 16 1.427 1.127 9.340 1.00 0.00 C ATOM 243 CG ASP A 16 1.926 2.574 9.306 1.00 0.00 C ATOM 244 OD1 ASP A 16 1.149 3.439 8.937 1.00 0.00 O ATOM 245 OD2 ASP A 16 3.076 2.791 9.650 1.00 0.00 O ATOM 0 H ASP A 16 -0.755 -0.857 8.490 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.514 1.434 8.472 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.973 0.911 10.307 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.265 0.440 9.221 1.00 0.00 H new ATOM 250 N GLU A 17 0.182 1.353 5.856 1.00 0.00 N ATOM 251 CA GLU A 17 0.648 1.861 4.536 1.00 0.00 C ATOM 252 C GLU A 17 2.072 1.369 4.276 1.00 0.00 C ATOM 253 O GLU A 17 3.001 2.146 4.172 1.00 0.00 O ATOM 254 CB GLU A 17 0.622 3.390 4.541 1.00 0.00 C ATOM 255 CG GLU A 17 -0.634 3.879 3.819 1.00 0.00 C ATOM 256 CD GLU A 17 -0.934 5.321 4.232 1.00 0.00 C ATOM 257 OE1 GLU A 17 0.006 6.040 4.526 1.00 0.00 O ATOM 258 OE2 GLU A 17 -2.100 5.681 4.249 1.00 0.00 O ATOM 0 H GLU A 17 -0.753 0.944 5.858 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.010 1.492 3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.634 3.762 5.566 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.513 3.781 4.050 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.491 3.821 2.740 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.480 3.236 4.064 1.00 0.00 H new ATOM 265 N TYR A 18 2.247 0.083 4.166 1.00 0.00 N ATOM 266 CA TYR A 18 3.603 -0.471 3.909 1.00 0.00 C ATOM 267 C TYR A 18 4.607 0.232 4.816 1.00 0.00 C ATOM 268 O TYR A 18 5.614 0.735 4.359 1.00 0.00 O ATOM 269 CB TYR A 18 4.005 -0.240 2.447 1.00 0.00 C ATOM 270 CG TYR A 18 2.888 0.437 1.686 1.00 0.00 C ATOM 271 CD1 TYR A 18 1.728 -0.277 1.368 1.00 0.00 C ATOM 272 CD2 TYR A 18 3.015 1.776 1.300 1.00 0.00 C ATOM 273 CE1 TYR A 18 0.694 0.349 0.663 1.00 0.00 C ATOM 274 CE2 TYR A 18 1.981 2.403 0.595 1.00 0.00 C ATOM 275 CZ TYR A 18 0.819 1.689 0.276 1.00 0.00 C ATOM 276 OH TYR A 18 -0.202 2.305 -0.419 1.00 0.00 O ATOM 0 H TYR A 18 1.504 -0.612 4.244 1.00 0.00 H new ATOM 0 HA TYR A 18 3.593 -1.542 4.111 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.905 0.374 2.405 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.247 -1.193 1.976 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.630 -1.310 1.666 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.911 2.326 1.546 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.202 -0.202 0.417 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.079 3.436 0.297 1.00 0.00 H new ATOM 0 HH TYR A 18 0.046 3.234 -0.609 1.00 0.00 H new ATOM 286 N ARG A 19 4.338 0.272 6.095 1.00 0.00 N ATOM 287 CA ARG A 19 5.269 0.950 7.038 1.00 0.00 C ATOM 288 C ARG A 19 5.799 2.223 6.378 1.00 0.00 C ATOM 289 O ARG A 19 6.968 2.544 6.453 1.00 0.00 O ATOM 290 CB ARG A 19 6.422 0.000 7.368 1.00 0.00 C ATOM 291 CG ARG A 19 7.394 0.673 8.344 1.00 0.00 C ATOM 292 CD ARG A 19 8.318 -0.382 8.955 1.00 0.00 C ATOM 293 NE ARG A 19 9.692 0.181 9.076 1.00 0.00 N ATOM 294 CZ ARG A 19 10.726 -0.614 9.047 1.00 0.00 C ATOM 295 NH1 ARG A 19 10.804 -1.551 8.142 1.00 0.00 N ATOM 296 NH2 ARG A 19 11.682 -0.472 9.923 1.00 0.00 N ATOM 0 H ARG A 19 3.510 -0.138 6.526 1.00 0.00 H new ATOM 0 HA ARG A 19 4.753 1.215 7.961 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.033 -0.919 7.806 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.947 -0.279 6.454 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.982 1.429 7.824 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.840 1.185 9.130 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.948 -0.683 9.935 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.332 -1.276 8.331 1.00 0.00 H new ATOM 0 HE ARG A 19 9.824 1.187 9.181 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.056 -1.662 7.457 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.613 -2.172 8.120 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.621 0.260 10.630 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.491 -1.093 9.901 1.00 0.00 H new ATOM 310 N TYR A 20 4.941 2.943 5.710 1.00 0.00 N ATOM 311 CA TYR A 20 5.388 4.184 5.025 1.00 0.00 C ATOM 312 C TYR A 20 6.505 3.832 4.043 1.00 0.00 C ATOM 313 O TYR A 20 7.594 4.368 4.108 1.00 0.00 O ATOM 314 CB TYR A 20 5.909 5.180 6.060 1.00 0.00 C ATOM 315 CG TYR A 20 6.183 6.502 5.391 1.00 0.00 C ATOM 316 CD1 TYR A 20 5.129 7.384 5.126 1.00 0.00 C ATOM 317 CD2 TYR A 20 7.491 6.848 5.039 1.00 0.00 C ATOM 318 CE1 TYR A 20 5.386 8.614 4.508 1.00 0.00 C ATOM 319 CE2 TYR A 20 7.749 8.078 4.422 1.00 0.00 C ATOM 320 CZ TYR A 20 6.695 8.961 4.157 1.00 0.00 C ATOM 321 OH TYR A 20 6.948 10.173 3.547 1.00 0.00 O ATOM 0 H TYR A 20 3.950 2.724 5.610 1.00 0.00 H new ATOM 0 HA TYR A 20 4.552 4.632 4.488 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.177 5.309 6.857 1.00 0.00 H new ATOM 0 HB3 TYR A 20 6.820 4.798 6.522 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.119 7.116 5.398 1.00 0.00 H new ATOM 0 HD2 TYR A 20 8.303 6.166 5.243 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.573 9.295 4.302 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.760 8.345 4.151 1.00 0.00 H new ATOM 0 HH TYR A 20 7.909 10.257 3.372 1.00 0.00 H new ATOM 331 N ARG A 21 6.243 2.932 3.134 1.00 0.00 N ATOM 332 CA ARG A 21 7.289 2.543 2.151 1.00 0.00 C ATOM 333 C ARG A 21 6.657 1.719 1.031 1.00 0.00 C ATOM 334 O ARG A 21 6.583 0.508 1.100 1.00 0.00 O ATOM 335 CB ARG A 21 8.365 1.712 2.850 1.00 0.00 C ATOM 336 CG ARG A 21 9.669 1.789 2.052 1.00 0.00 C ATOM 337 CD ARG A 21 10.691 0.822 2.652 1.00 0.00 C ATOM 338 NE ARG A 21 11.378 0.080 1.558 1.00 0.00 N ATOM 339 CZ ARG A 21 12.410 0.608 0.959 1.00 0.00 C ATOM 340 NH1 ARG A 21 12.398 1.870 0.629 1.00 0.00 N ATOM 341 NH2 ARG A 21 13.456 -0.127 0.693 1.00 0.00 N ATOM 0 H ARG A 21 5.350 2.451 3.031 1.00 0.00 H new ATOM 0 HA ARG A 21 7.741 3.441 1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.524 2.082 3.863 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.040 0.675 2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.484 1.538 1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.060 2.806 2.071 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.421 1.371 3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.194 0.122 3.324 1.00 0.00 H new ATOM 0 HE ARG A 21 11.042 -0.841 1.277 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.582 2.444 0.839 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.205 2.282 0.161 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.466 -1.113 0.953 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.263 0.285 0.225 1.00 0.00 H new ATOM 355 N SER A 22 6.218 2.367 -0.010 1.00 0.00 N ATOM 356 CA SER A 22 5.613 1.633 -1.145 1.00 0.00 C ATOM 357 C SER A 22 6.735 1.242 -2.092 1.00 0.00 C ATOM 358 O SER A 22 6.750 1.616 -3.242 1.00 0.00 O ATOM 359 CB SER A 22 4.613 2.535 -1.870 1.00 0.00 C ATOM 360 OG SER A 22 3.365 1.862 -1.971 1.00 0.00 O ATOM 0 H SER A 22 6.254 3.380 -0.121 1.00 0.00 H new ATOM 0 HA SER A 22 5.085 0.747 -0.791 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.491 3.473 -1.328 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.985 2.787 -2.863 1.00 0.00 H new ATOM 0 HG SER A 22 3.039 1.640 -1.074 1.00 0.00 H new ATOM 366 N VAL A 23 7.688 0.505 -1.596 1.00 0.00 N ATOM 367 CA VAL A 23 8.840 0.079 -2.432 1.00 0.00 C ATOM 368 C VAL A 23 8.378 -0.245 -3.855 1.00 0.00 C ATOM 369 O VAL A 23 9.134 -0.135 -4.799 1.00 0.00 O ATOM 370 CB VAL A 23 9.465 -1.166 -1.810 1.00 0.00 C ATOM 371 CG1 VAL A 23 8.443 -2.305 -1.815 1.00 0.00 C ATOM 372 CG2 VAL A 23 10.688 -1.576 -2.624 1.00 0.00 C ATOM 0 H VAL A 23 7.716 0.175 -0.631 1.00 0.00 H new ATOM 0 HA VAL A 23 9.569 0.888 -2.477 1.00 0.00 H new ATOM 0 HB VAL A 23 9.764 -0.952 -0.784 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.888 -3.195 -1.371 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.567 -2.010 -1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.145 -2.522 -2.841 1.00 0.00 H new ATOM 0 HG21 VAL A 23 11.137 -2.465 -2.182 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.387 -1.792 -3.649 1.00 0.00 H new ATOM 0 HG23 VAL A 23 11.415 -0.764 -2.623 1.00 0.00 H new ATOM 382 N ILE A 24 7.148 -0.652 -4.022 1.00 0.00 N ATOM 383 CA ILE A 24 6.667 -0.984 -5.390 1.00 0.00 C ATOM 384 C ILE A 24 6.119 0.271 -6.073 1.00 0.00 C ATOM 385 O ILE A 24 5.380 0.196 -7.034 1.00 0.00 O ATOM 386 CB ILE A 24 5.601 -2.095 -5.294 1.00 0.00 C ATOM 387 CG1 ILE A 24 5.931 -3.193 -6.306 1.00 0.00 C ATOM 388 CG2 ILE A 24 4.194 -1.550 -5.577 1.00 0.00 C ATOM 389 CD1 ILE A 24 6.976 -4.134 -5.705 1.00 0.00 C ATOM 0 H ILE A 24 6.462 -0.768 -3.276 1.00 0.00 H new ATOM 0 HA ILE A 24 7.493 -1.352 -5.999 1.00 0.00 H new ATOM 0 HB ILE A 24 5.612 -2.494 -4.280 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.030 -3.749 -6.564 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.309 -2.752 -7.228 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.468 -2.360 -5.501 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.951 -0.775 -4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.163 -1.128 -6.581 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.215 -4.919 -6.423 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.879 -3.571 -5.469 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.580 -4.583 -4.794 1.00 0.00 H new ATOM 401 N LYS A 25 6.487 1.416 -5.586 1.00 0.00 N ATOM 402 CA LYS A 25 6.002 2.684 -6.205 1.00 0.00 C ATOM 403 C LYS A 25 4.511 2.551 -6.531 1.00 0.00 C ATOM 404 O LYS A 25 3.771 1.890 -5.829 1.00 0.00 O ATOM 405 CB LYS A 25 6.788 2.949 -7.493 1.00 0.00 C ATOM 406 CG LYS A 25 6.995 4.455 -7.673 1.00 0.00 C ATOM 407 CD LYS A 25 8.285 4.701 -8.461 1.00 0.00 C ATOM 408 CE LYS A 25 8.581 6.202 -8.506 1.00 0.00 C ATOM 409 NZ LYS A 25 9.983 6.333 -8.019 1.00 0.00 N ATOM 0 H LYS A 25 7.105 1.534 -4.783 1.00 0.00 H new ATOM 0 HA LYS A 25 6.149 3.513 -5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.752 2.442 -7.452 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.250 2.542 -8.349 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.146 4.889 -8.200 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.051 4.944 -6.701 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.115 4.170 -7.994 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.185 4.309 -9.473 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.476 6.595 -9.517 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.890 6.760 -7.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.259 7.336 -8.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.051 5.957 -7.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.619 5.798 -8.644 1.00 0.00 H new ATOM 423 N ALA A 26 4.065 3.170 -7.590 1.00 0.00 N ATOM 424 CA ALA A 26 2.623 3.074 -7.959 1.00 0.00 C ATOM 425 C ALA A 26 2.352 3.947 -9.185 1.00 0.00 C ATOM 426 O ALA A 26 2.276 5.153 -9.023 1.00 0.00 O ATOM 427 CB ALA A 26 1.762 3.552 -6.787 1.00 0.00 C ATOM 428 OXT ALA A 26 2.228 3.394 -10.265 1.00 0.00 O ATOM 0 H ALA A 26 4.636 3.738 -8.216 1.00 0.00 H new ATOM 0 HA ALA A 26 2.375 2.038 -8.190 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.708 3.482 -7.057 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.955 2.927 -5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.008 4.588 -6.553 1.00 0.00 H new TER 434 ALA A 26