USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 TYR N :NH3+ 147:sc= 0.00278 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 7 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.71) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 94:sc= 0.913 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN :FLIP amide:sc= 0.772 F(o=0,f=0.77) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -18.091 -4.856 2.694 1.00 0.00 N ATOM 2 CA TYR A 1 -18.064 -3.625 1.852 1.00 0.00 C ATOM 3 C TYR A 1 -16.701 -3.599 1.109 1.00 0.00 C ATOM 4 O TYR A 1 -15.645 -3.422 1.729 1.00 0.00 O ATOM 5 CB TYR A 1 -18.259 -2.335 2.704 1.00 0.00 C ATOM 6 CG TYR A 1 -19.668 -2.142 3.295 1.00 0.00 C ATOM 7 CD1 TYR A 1 -20.694 -1.595 2.515 1.00 0.00 C ATOM 8 CD2 TYR A 1 -19.941 -2.525 4.614 1.00 0.00 C ATOM 9 CE1 TYR A 1 -21.973 -1.438 3.045 1.00 0.00 C ATOM 10 CE2 TYR A 1 -21.221 -2.368 5.141 1.00 0.00 C ATOM 11 CZ TYR A 1 -22.237 -1.824 4.357 1.00 0.00 C ATOM 12 OH TYR A 1 -23.497 -1.671 4.878 1.00 0.00 O ATOM 0 H1 TYR A 1 -18.633 -4.671 3.562 1.00 0.00 H new ATOM 0 H2 TYR A 1 -18.540 -5.630 2.163 1.00 0.00 H new ATOM 0 H3 TYR A 1 -17.119 -5.127 2.945 1.00 0.00 H new ATOM 0 HA TYR A 1 -18.890 -3.647 1.141 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -17.539 -2.348 3.522 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -18.022 -1.471 2.084 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -20.493 -1.293 1.498 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -19.156 -2.944 5.226 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -22.761 -1.017 2.438 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -21.426 -2.668 6.158 1.00 0.00 H new ATOM 0 HH TYR A 1 -23.509 -1.991 5.804 1.00 0.00 H new ATOM 22 N ASP A 2 -16.738 -3.766 -0.227 1.00 0.00 N ATOM 23 CA ASP A 2 -15.535 -3.769 -1.091 1.00 0.00 C ATOM 24 C ASP A 2 -15.092 -2.318 -1.462 1.00 0.00 C ATOM 25 O ASP A 2 -15.914 -1.482 -1.854 1.00 0.00 O ATOM 26 CB ASP A 2 -15.844 -4.660 -2.347 1.00 0.00 C ATOM 27 CG ASP A 2 -16.882 -4.138 -3.363 1.00 0.00 C ATOM 28 OD1 ASP A 2 -18.089 -4.360 -3.271 1.00 0.00 O ATOM 29 OD2 ASP A 2 -16.305 -3.403 -4.368 1.00 0.00 O ATOM 0 H ASP A 2 -17.607 -3.904 -0.743 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.685 -4.195 -0.559 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.907 -4.824 -2.880 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -16.183 -5.633 -1.992 1.00 0.00 H new ATOM 35 N ASN A 3 -13.783 -2.035 -1.323 1.00 0.00 N ATOM 36 CA ASN A 3 -13.182 -0.732 -1.668 1.00 0.00 C ATOM 37 C ASN A 3 -11.674 -1.039 -1.867 1.00 0.00 C ATOM 38 O ASN A 3 -10.942 -1.283 -0.900 1.00 0.00 O ATOM 39 CB ASN A 3 -13.458 0.354 -0.587 1.00 0.00 C ATOM 40 CG ASN A 3 -12.950 1.765 -0.944 1.00 0.00 C ATOM 41 OD1 ASN A 3 -11.869 2.178 -0.529 1.00 0.00 O ATOM 42 ND2 ASN A 3 -13.711 2.526 -1.715 1.00 0.00 N ATOM 0 H ASN A 3 -13.107 -2.710 -0.965 1.00 0.00 H new ATOM 0 HA ASN A 3 -13.618 -0.300 -2.569 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -14.532 0.404 -0.408 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -12.994 0.042 0.348 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.402 3.464 -1.970 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.606 2.174 -2.054 1.00 0.00 H new ATOM 49 N ILE A 4 -11.224 -1.003 -3.135 1.00 0.00 N ATOM 50 CA ILE A 4 -9.794 -1.230 -3.516 1.00 0.00 C ATOM 51 C ILE A 4 -8.719 -0.276 -2.865 1.00 0.00 C ATOM 52 O ILE A 4 -7.556 -0.670 -2.741 1.00 0.00 O ATOM 53 CB ILE A 4 -9.685 -1.337 -5.080 1.00 0.00 C ATOM 54 CG1 ILE A 4 -8.362 -2.020 -5.542 1.00 0.00 C ATOM 55 CG2 ILE A 4 -9.907 0.015 -5.802 1.00 0.00 C ATOM 56 CD1 ILE A 4 -8.350 -2.531 -6.992 1.00 0.00 C ATOM 0 H ILE A 4 -11.831 -0.817 -3.933 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.512 -2.180 -3.063 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.507 -1.987 -5.381 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.545 -1.309 -5.419 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.156 -2.860 -4.878 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.818 -0.129 -6.879 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.902 0.394 -5.567 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.157 0.733 -5.469 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.384 -2.988 -7.209 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.139 -3.271 -7.123 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.518 -1.697 -7.673 1.00 0.00 H new ATOM 68 N LEU A 5 -9.115 0.945 -2.450 1.00 0.00 N ATOM 69 CA LEU A 5 -8.224 1.952 -1.824 1.00 0.00 C ATOM 70 C LEU A 5 -7.777 1.665 -0.361 1.00 0.00 C ATOM 71 O LEU A 5 -6.649 2.031 -0.030 1.00 0.00 O ATOM 72 CB LEU A 5 -8.881 3.364 -2.010 1.00 0.00 C ATOM 73 CG LEU A 5 -8.045 4.661 -1.784 1.00 0.00 C ATOM 74 CD1 LEU A 5 -7.942 5.097 -0.308 1.00 0.00 C ATOM 75 CD2 LEU A 5 -6.662 4.654 -2.467 1.00 0.00 C ATOM 0 H LEU A 5 -10.079 1.267 -2.541 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.268 1.904 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.272 3.406 -3.027 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.737 3.412 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.634 5.424 -2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.345 6.006 -0.238 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.940 5.288 0.086 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.468 4.306 0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.148 5.593 -2.259 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.070 3.823 -2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.789 4.541 -3.544 1.00 0.00 H new ATOM 87 N VAL A 6 -8.592 1.019 0.504 1.00 0.00 N ATOM 88 CA VAL A 6 -8.205 0.698 1.922 1.00 0.00 C ATOM 89 C VAL A 6 -6.904 -0.169 1.997 1.00 0.00 C ATOM 90 O VAL A 6 -5.967 0.210 2.707 1.00 0.00 O ATOM 91 CB VAL A 6 -9.401 0.128 2.776 1.00 0.00 C ATOM 92 CG1 VAL A 6 -9.058 0.017 4.282 1.00 0.00 C ATOM 93 CG2 VAL A 6 -10.703 0.940 2.641 1.00 0.00 C ATOM 0 H VAL A 6 -9.529 0.703 0.255 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.955 1.646 2.398 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.565 -0.866 2.359 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.917 -0.381 4.822 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.206 -0.650 4.413 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.809 1.004 4.672 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -11.480 0.487 3.257 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -10.529 1.964 2.971 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -11.023 0.944 1.599 1.00 0.00 H new ATOM 103 N LYS A 7 -6.849 -1.294 1.259 1.00 0.00 N ATOM 104 CA LYS A 7 -5.642 -2.169 1.209 1.00 0.00 C ATOM 105 C LYS A 7 -4.470 -1.606 0.340 1.00 0.00 C ATOM 106 O LYS A 7 -3.321 -1.697 0.778 1.00 0.00 O ATOM 107 CB LYS A 7 -5.994 -3.645 0.874 1.00 0.00 C ATOM 108 CG LYS A 7 -6.622 -3.936 -0.509 1.00 0.00 C ATOM 109 CD LYS A 7 -6.979 -5.414 -0.788 1.00 0.00 C ATOM 110 CE LYS A 7 -5.808 -6.362 -1.131 1.00 0.00 C ATOM 111 NZ LYS A 7 -5.049 -6.823 0.046 1.00 0.00 N ATOM 0 H LYS A 7 -7.624 -1.626 0.685 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.248 -2.165 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.082 -4.235 0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.681 -4.008 1.638 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.528 -3.338 -0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.930 -3.597 -1.280 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.491 -5.811 0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.691 -5.441 -1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.199 -7.230 -1.662 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.128 -5.852 -1.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.618 -7.747 -0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.303 -6.134 0.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.691 -6.914 0.859 1.00 0.00 H new ATOM 124 N MET A 8 -4.735 -1.021 -0.848 1.00 0.00 N ATOM 125 CA MET A 8 -3.685 -0.459 -1.740 1.00 0.00 C ATOM 126 C MET A 8 -3.001 0.868 -1.276 1.00 0.00 C ATOM 127 O MET A 8 -1.896 1.145 -1.752 1.00 0.00 O ATOM 128 CB MET A 8 -4.163 -0.370 -3.205 1.00 0.00 C ATOM 129 CG MET A 8 -4.631 -1.672 -3.889 1.00 0.00 C ATOM 130 SD MET A 8 -3.621 -3.095 -3.414 1.00 0.00 S ATOM 131 CE MET A 8 -4.411 -4.397 -4.380 1.00 0.00 C ATOM 0 H MET A 8 -5.680 -0.923 -1.220 1.00 0.00 H new ATOM 0 HA MET A 8 -2.883 -1.193 -1.667 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.985 0.344 -3.246 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.349 0.046 -3.798 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.672 -1.864 -3.628 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.592 -1.546 -4.971 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.903 -5.344 -4.198 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.457 -4.484 -4.086 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.351 -4.151 -5.440 1.00 0.00 H new ATOM 141 N PHE A 9 -3.607 1.674 -0.371 1.00 0.00 N ATOM 142 CA PHE A 9 -2.992 2.927 0.152 1.00 0.00 C ATOM 143 C PHE A 9 -1.745 2.613 1.031 1.00 0.00 C ATOM 144 O PHE A 9 -0.647 3.049 0.680 1.00 0.00 O ATOM 145 CB PHE A 9 -4.080 3.791 0.857 1.00 0.00 C ATOM 146 CG PHE A 9 -3.616 5.175 1.347 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.615 6.270 0.476 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.176 5.347 2.665 1.00 0.00 C ATOM 149 CE1 PHE A 9 -3.174 7.517 0.916 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.732 6.593 3.102 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.732 7.677 2.227 1.00 0.00 C ATOM 0 H PHE A 9 -4.530 1.479 0.017 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.608 3.530 -0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.912 3.930 0.166 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.464 3.233 1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.957 6.149 -0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.181 4.509 3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.175 8.359 0.240 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.388 6.718 4.118 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.389 8.643 2.566 1.00 0.00 H new ATOM 161 N LYS A 10 -1.916 1.850 2.130 1.00 0.00 N ATOM 162 CA LYS A 10 -0.776 1.451 3.017 1.00 0.00 C ATOM 163 C LYS A 10 0.222 0.417 2.411 1.00 0.00 C ATOM 164 O LYS A 10 1.398 0.461 2.782 1.00 0.00 O ATOM 165 CB LYS A 10 -1.225 1.030 4.449 1.00 0.00 C ATOM 166 CG LYS A 10 -1.795 2.198 5.285 1.00 0.00 C ATOM 167 CD LYS A 10 -0.845 3.384 5.576 1.00 0.00 C ATOM 168 CE LYS A 10 -1.467 4.426 6.523 1.00 0.00 C ATOM 169 NZ LYS A 10 -0.551 5.558 6.751 1.00 0.00 N ATOM 0 H LYS A 10 -2.822 1.494 2.433 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.208 2.377 3.103 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.980 0.248 4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.374 0.598 4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.673 2.586 4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.137 1.796 6.239 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.078 3.005 6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.576 3.868 4.637 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.402 4.792 6.100 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.711 3.955 7.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.999 6.243 7.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.332 5.210 7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.339 6.021 5.844 1.00 0.00 H new ATOM 182 N THR A 11 -0.200 -0.490 1.498 1.00 0.00 N ATOM 183 CA THR A 11 0.701 -1.473 0.837 1.00 0.00 C ATOM 184 C THR A 11 1.755 -0.752 -0.067 1.00 0.00 C ATOM 185 O THR A 11 2.958 -0.938 0.134 1.00 0.00 O ATOM 186 CB THR A 11 -0.139 -2.572 0.117 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.969 -3.245 1.060 1.00 0.00 O ATOM 188 CG2 THR A 11 0.691 -3.659 -0.585 1.00 0.00 C ATOM 0 H THR A 11 -1.172 -0.563 1.197 1.00 0.00 H new ATOM 0 HA THR A 11 1.293 -1.998 1.587 1.00 0.00 H new ATOM 0 HB THR A 11 -0.704 -2.032 -0.642 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.855 -2.826 1.074 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.023 -4.379 -1.057 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.324 -3.200 -1.344 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.315 -4.170 0.148 1.00 0.00 H new ATOM 196 N ASN A 12 1.292 0.077 -1.021 1.00 0.00 N ATOM 197 CA ASN A 12 2.159 0.871 -1.926 1.00 0.00 C ATOM 198 C ASN A 12 2.985 2.000 -1.215 1.00 0.00 C ATOM 199 O ASN A 12 4.138 2.210 -1.594 1.00 0.00 O ATOM 200 CB ASN A 12 1.269 1.418 -3.084 1.00 0.00 C ATOM 201 CG ASN A 12 2.063 1.918 -4.309 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.542 1.131 -5.124 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.220 3.225 -4.461 1.00 0.00 N ATOM 0 H ASN A 12 0.296 0.219 -1.191 1.00 0.00 H new ATOM 0 HA ASN A 12 2.933 0.212 -2.321 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.585 0.632 -3.404 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.658 2.236 -2.702 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.742 3.587 -5.259 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.819 3.869 -3.780 1.00 0.00 H new ATOM 210 N GLU A 13 2.420 2.715 -0.213 1.00 0.00 N ATOM 211 CA GLU A 13 3.121 3.775 0.558 1.00 0.00 C ATOM 212 C GLU A 13 4.349 3.252 1.360 1.00 0.00 C ATOM 213 O GLU A 13 5.462 3.744 1.160 1.00 0.00 O ATOM 214 CB GLU A 13 2.061 4.528 1.422 1.00 0.00 C ATOM 215 CG GLU A 13 2.533 5.747 2.251 1.00 0.00 C ATOM 216 CD GLU A 13 3.177 5.403 3.602 1.00 0.00 C ATOM 217 OE1 GLU A 13 4.382 5.512 3.825 1.00 0.00 O ATOM 218 OE2 GLU A 13 2.258 4.963 4.521 1.00 0.00 O ATOM 0 H GLU A 13 1.456 2.572 0.087 1.00 0.00 H new ATOM 0 HA GLU A 13 3.575 4.486 -0.132 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.266 4.864 0.757 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.618 3.808 2.110 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.250 6.315 1.658 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.678 6.400 2.429 1.00 0.00 H new ATOM 226 N ASN A 14 4.130 2.260 2.241 1.00 0.00 N ATOM 227 CA ASN A 14 5.192 1.650 3.085 1.00 0.00 C ATOM 228 C ASN A 14 6.294 0.875 2.300 1.00 0.00 C ATOM 229 O ASN A 14 7.481 1.072 2.575 1.00 0.00 O ATOM 230 CB ASN A 14 4.570 0.791 4.223 1.00 0.00 C ATOM 231 CG ASN A 14 3.738 1.571 5.269 1.00 0.00 C ATOM 232 OD1 ASN A 14 4.380 2.134 6.282 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 2.517 1.679 5.169 1.00 0.00 N flip ATOM 0 H ASN A 14 3.208 1.851 2.394 1.00 0.00 H new ATOM 0 HA ASN A 14 5.726 2.489 3.530 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.933 0.030 3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.374 0.268 4.741 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.029 1.243 4.387 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.993 2.204 5.868 1.00 0.00 H new ATOM 240 N ASN A 15 5.904 0.021 1.332 1.00 0.00 N ATOM 241 CA ASN A 15 6.845 -0.747 0.474 1.00 0.00 C ATOM 242 C ASN A 15 7.727 0.124 -0.483 1.00 0.00 C ATOM 243 O ASN A 15 8.896 -0.215 -0.682 1.00 0.00 O ATOM 244 CB ASN A 15 6.040 -1.836 -0.302 1.00 0.00 C ATOM 245 CG ASN A 15 6.897 -2.924 -0.982 1.00 0.00 C ATOM 246 OD1 ASN A 15 7.252 -2.817 -2.155 1.00 0.00 O ATOM 247 ND2 ASN A 15 7.247 -3.983 -0.266 1.00 0.00 N ATOM 0 H ASN A 15 4.923 -0.160 1.118 1.00 0.00 H new ATOM 0 HA ASN A 15 7.574 -1.214 1.136 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.351 -2.319 0.391 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.434 -1.344 -1.063 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.815 -4.718 -0.687 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.948 -4.063 0.706 1.00 0.00 H new ATOM 254 N ASP A 16 7.174 1.205 -1.074 1.00 0.00 N ATOM 255 CA ASP A 16 7.917 2.134 -1.962 1.00 0.00 C ATOM 256 C ASP A 16 8.434 3.406 -1.203 1.00 0.00 C ATOM 257 O ASP A 16 8.334 4.533 -1.699 1.00 0.00 O ATOM 258 CB ASP A 16 7.066 2.480 -3.221 1.00 0.00 C ATOM 259 CG ASP A 16 6.697 1.306 -4.145 1.00 0.00 C ATOM 260 OD1 ASP A 16 7.423 0.907 -5.054 1.00 0.00 O ATOM 261 OD2 ASP A 16 5.474 0.765 -3.838 1.00 0.00 O ATOM 0 H ASP A 16 6.195 1.462 -0.950 1.00 0.00 H new ATOM 0 HA ASP A 16 8.817 1.623 -2.306 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.143 2.956 -2.889 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.611 3.218 -3.809 1.00 0.00 H new ATOM 267 N LYS A 17 9.037 3.207 -0.012 1.00 0.00 N ATOM 268 CA LYS A 17 9.587 4.269 0.850 1.00 0.00 C ATOM 269 C LYS A 17 10.749 3.674 1.700 1.00 0.00 C ATOM 270 O LYS A 17 11.886 4.136 1.571 1.00 0.00 O ATOM 271 CB LYS A 17 8.429 4.953 1.642 1.00 0.00 C ATOM 272 CG LYS A 17 8.790 6.126 2.580 1.00 0.00 C ATOM 273 CD LYS A 17 9.299 5.675 3.963 1.00 0.00 C ATOM 274 CE LYS A 17 9.428 6.833 4.968 1.00 0.00 C ATOM 275 NZ LYS A 17 9.915 6.358 6.275 1.00 0.00 N ATOM 0 H LYS A 17 9.157 2.275 0.386 1.00 0.00 H new ATOM 0 HA LYS A 17 10.038 5.080 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.698 5.315 0.919 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.934 4.187 2.239 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.554 6.740 2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.912 6.757 2.713 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.618 4.926 4.367 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.270 5.194 3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.112 7.584 4.574 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.460 7.318 5.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.991 7.162 6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.248 5.659 6.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.850 5.917 6.158 1.00 0.00 H new ATOM 288 N SER A 18 10.465 2.671 2.560 1.00 0.00 N ATOM 289 CA SER A 18 11.488 2.023 3.431 1.00 0.00 C ATOM 290 C SER A 18 12.409 0.993 2.710 1.00 0.00 C ATOM 291 O SER A 18 13.632 1.154 2.750 1.00 0.00 O ATOM 292 CB SER A 18 10.801 1.420 4.696 1.00 0.00 C ATOM 293 OG SER A 18 11.780 1.081 5.671 1.00 0.00 O ATOM 0 H SER A 18 9.528 2.285 2.675 1.00 0.00 H new ATOM 0 HA SER A 18 12.176 2.812 3.735 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.095 2.138 5.113 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.229 0.534 4.421 1.00 0.00 H new ATOM 0 HG SER A 18 11.338 0.705 6.461 1.00 0.00 H new ATOM 299 N GLU A 19 11.834 -0.049 2.082 1.00 0.00 N ATOM 300 CA GLU A 19 12.590 -1.097 1.363 1.00 0.00 C ATOM 301 C GLU A 19 11.951 -1.270 -0.044 1.00 0.00 C ATOM 302 O GLU A 19 11.077 -2.119 -0.255 1.00 0.00 O ATOM 303 CB GLU A 19 12.581 -2.372 2.255 1.00 0.00 C ATOM 304 CG GLU A 19 13.367 -3.557 1.671 1.00 0.00 C ATOM 305 CD GLU A 19 13.445 -4.753 2.622 1.00 0.00 C ATOM 306 OE1 GLU A 19 12.628 -5.674 2.622 1.00 0.00 O ATOM 307 OE2 GLU A 19 14.524 -4.677 3.466 1.00 0.00 O ATOM 0 H GLU A 19 10.824 -0.191 2.058 1.00 0.00 H new ATOM 0 HA GLU A 19 13.636 -0.847 1.189 1.00 0.00 H new ATOM 0 HB2 GLU A 19 12.996 -2.121 3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.548 -2.681 2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.898 -3.872 0.739 1.00 0.00 H new ATOM 0 HG3 GLU A 19 14.377 -3.229 1.425 1.00 0.00 H new ATOM 315 N LEU A 20 12.420 -0.444 -0.997 1.00 0.00 N ATOM 316 CA LEU A 20 11.970 -0.483 -2.421 1.00 0.00 C ATOM 317 C LEU A 20 12.915 -1.431 -3.223 1.00 0.00 C ATOM 318 O LEU A 20 12.492 -2.534 -3.585 1.00 0.00 O ATOM 319 CB LEU A 20 11.817 0.976 -2.988 1.00 0.00 C ATOM 320 CG LEU A 20 10.909 1.149 -4.242 1.00 0.00 C ATOM 321 CD1 LEU A 20 10.657 2.645 -4.523 1.00 0.00 C ATOM 322 CD2 LEU A 20 11.440 0.483 -5.529 1.00 0.00 C ATOM 0 H LEU A 20 13.122 0.273 -0.813 1.00 0.00 H new ATOM 0 HA LEU A 20 10.972 -0.910 -2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.424 1.610 -2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.810 1.351 -3.233 1.00 0.00 H new ATOM 0 HG LEU A 20 9.984 0.632 -3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.021 2.748 -5.402 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.164 3.099 -3.663 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.608 3.147 -4.702 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.739 0.659 -6.345 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.410 0.909 -5.785 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.546 -0.590 -5.367 1.00 0.00 H new ATOM 334 N ILE A 21 14.166 -1.010 -3.492 1.00 0.00 N ATOM 335 CA ILE A 21 15.174 -1.832 -4.221 1.00 0.00 C ATOM 336 C ILE A 21 16.572 -1.546 -3.594 1.00 0.00 C ATOM 337 O ILE A 21 17.061 -0.415 -3.561 1.00 0.00 O ATOM 338 CB ILE A 21 15.086 -1.641 -5.783 1.00 0.00 C ATOM 339 CG1 ILE A 21 15.925 -2.670 -6.597 1.00 0.00 C ATOM 340 CG2 ILE A 21 15.425 -0.212 -6.283 1.00 0.00 C ATOM 341 CD1 ILE A 21 15.485 -4.137 -6.467 1.00 0.00 C ATOM 0 H ILE A 21 14.514 -0.093 -3.214 1.00 0.00 H new ATOM 0 HA ILE A 21 14.969 -2.895 -4.097 1.00 0.00 H new ATOM 0 HB ILE A 21 14.028 -1.822 -5.973 1.00 0.00 H new ATOM 0 HG12 ILE A 21 15.888 -2.390 -7.650 1.00 0.00 H new ATOM 0 HG13 ILE A 21 16.966 -2.592 -6.283 1.00 0.00 H new ATOM 0 HG21 ILE A 21 15.338 -0.176 -7.369 1.00 0.00 H new ATOM 0 HG22 ILE A 21 14.732 0.503 -5.840 1.00 0.00 H new ATOM 0 HG23 ILE A 21 16.444 0.043 -5.992 1.00 0.00 H new ATOM 0 HD11 ILE A 21 16.136 -4.767 -7.073 1.00 0.00 H new ATOM 0 HD12 ILE A 21 15.551 -4.445 -5.424 1.00 0.00 H new ATOM 0 HD13 ILE A 21 14.456 -4.240 -6.812 1.00 0.00 H new TER 353 ILE A 21