USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 303 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 ALA N :NH3+ -112:sc= 0.0639 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0468 USER MOD Single : A 6 SER OG : rot 68:sc= 0.187 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -5.97! C(o=-6!,f=-13!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0706 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -27.574 7.605 8.810 1.00 0.00 N ATOM 2 CA ALA A 1 -27.159 6.193 9.044 1.00 0.00 C ATOM 3 C ALA A 1 -25.734 5.987 8.523 1.00 0.00 C ATOM 4 O ALA A 1 -25.294 6.686 7.632 1.00 0.00 O ATOM 5 CB ALA A 1 -28.113 5.252 8.305 1.00 0.00 C ATOM 0 H1 ALA A 1 -27.666 8.096 9.722 1.00 0.00 H new ATOM 0 H2 ALA A 1 -26.858 8.086 8.229 1.00 0.00 H new ATOM 0 H3 ALA A 1 -28.489 7.621 8.315 1.00 0.00 H new ATOM 0 HA ALA A 1 -27.190 5.977 10.112 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -27.810 4.219 8.476 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -29.128 5.398 8.675 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -28.082 5.467 7.237 1.00 0.00 H new ATOM 13 N PRO A 2 -25.054 5.029 9.100 1.00 0.00 N ATOM 14 CA PRO A 2 -23.669 4.698 8.719 1.00 0.00 C ATOM 15 C PRO A 2 -23.651 3.897 7.414 1.00 0.00 C ATOM 16 O PRO A 2 -24.479 3.038 7.191 1.00 0.00 O ATOM 17 CB PRO A 2 -23.163 3.847 9.888 1.00 0.00 C ATOM 18 CG PRO A 2 -24.418 3.264 10.580 1.00 0.00 C ATOM 19 CD PRO A 2 -25.605 4.188 10.184 1.00 0.00 C ATOM 0 HA PRO A 2 -23.052 5.580 8.544 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -22.509 3.050 9.534 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -22.581 4.451 10.584 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.599 2.239 10.257 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.289 3.239 11.662 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.465 3.611 9.844 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.940 4.792 11.027 1.00 0.00 H new ATOM 27 N ASP A 3 -22.711 4.173 6.551 1.00 0.00 N ATOM 28 CA ASP A 3 -22.634 3.438 5.269 1.00 0.00 C ATOM 29 C ASP A 3 -21.865 2.147 5.464 1.00 0.00 C ATOM 30 O ASP A 3 -21.627 1.404 4.535 1.00 0.00 O ATOM 31 CB ASP A 3 -21.912 4.316 4.266 1.00 0.00 C ATOM 32 CG ASP A 3 -22.484 4.089 2.865 1.00 0.00 C ATOM 33 OD1 ASP A 3 -23.680 3.872 2.763 1.00 0.00 O ATOM 34 OD2 ASP A 3 -21.715 4.137 1.919 1.00 0.00 O ATOM 0 H ASP A 3 -21.991 4.882 6.686 1.00 0.00 H new ATOM 0 HA ASP A 3 -23.635 3.197 4.911 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -22.018 5.364 4.545 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -20.846 4.090 4.274 1.00 0.00 H new ATOM 39 N VAL A 4 -21.486 1.878 6.667 1.00 0.00 N ATOM 40 CA VAL A 4 -20.741 0.626 6.954 1.00 0.00 C ATOM 41 C VAL A 4 -21.414 -0.520 6.208 1.00 0.00 C ATOM 42 O VAL A 4 -20.764 -1.359 5.616 1.00 0.00 O ATOM 43 CB VAL A 4 -20.771 0.358 8.455 1.00 0.00 C ATOM 44 CG1 VAL A 4 -22.200 0.525 8.976 1.00 0.00 C ATOM 45 CG2 VAL A 4 -20.299 -1.068 8.721 1.00 0.00 C ATOM 0 H VAL A 4 -21.659 2.474 7.477 1.00 0.00 H new ATOM 0 HA VAL A 4 -19.704 0.717 6.629 1.00 0.00 H new ATOM 0 HB VAL A 4 -20.115 1.063 8.964 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -22.221 0.333 10.049 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -22.541 1.542 8.782 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -22.857 -0.181 8.468 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -20.319 -1.264 9.793 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -20.958 -1.771 8.212 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -19.282 -1.190 8.349 1.00 0.00 H new ATOM 55 N SER A 5 -22.715 -0.536 6.199 1.00 0.00 N ATOM 56 CA SER A 5 -23.442 -1.595 5.452 1.00 0.00 C ATOM 57 C SER A 5 -23.619 -1.094 4.021 1.00 0.00 C ATOM 58 O SER A 5 -24.692 -1.142 3.454 1.00 0.00 O ATOM 59 CB SER A 5 -24.810 -1.837 6.092 1.00 0.00 C ATOM 60 OG SER A 5 -25.367 -0.593 6.493 1.00 0.00 O ATOM 0 H SER A 5 -23.308 0.141 6.679 1.00 0.00 H new ATOM 0 HA SER A 5 -22.888 -2.534 5.469 1.00 0.00 H new ATOM 0 HB2 SER A 5 -25.473 -2.334 5.384 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.710 -2.498 6.953 1.00 0.00 H new ATOM 0 HG SER A 5 -26.245 -0.744 6.902 1.00 0.00 H new ATOM 66 N SER A 6 -22.559 -0.592 3.448 1.00 0.00 N ATOM 67 CA SER A 6 -22.621 -0.056 2.069 1.00 0.00 C ATOM 68 C SER A 6 -21.410 0.847 1.817 1.00 0.00 C ATOM 69 O SER A 6 -21.493 1.825 1.101 1.00 0.00 O ATOM 70 CB SER A 6 -23.902 0.761 1.901 1.00 0.00 C ATOM 71 OG SER A 6 -24.762 0.108 0.977 1.00 0.00 O ATOM 0 H SER A 6 -21.641 -0.532 3.889 1.00 0.00 H new ATOM 0 HA SER A 6 -22.615 -0.882 1.357 1.00 0.00 H new ATOM 0 HB2 SER A 6 -24.403 0.874 2.863 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.663 1.763 1.546 1.00 0.00 H new ATOM 0 HG SER A 6 -25.082 -0.733 1.366 1.00 0.00 H new ATOM 77 N ALA A 7 -20.287 0.528 2.399 1.00 0.00 N ATOM 78 CA ALA A 7 -19.075 1.369 2.191 1.00 0.00 C ATOM 79 C ALA A 7 -17.823 0.519 2.404 1.00 0.00 C ATOM 80 O ALA A 7 -16.765 1.021 2.728 1.00 0.00 O ATOM 81 CB ALA A 7 -19.081 2.527 3.189 1.00 0.00 C ATOM 0 H ALA A 7 -20.156 -0.279 3.010 1.00 0.00 H new ATOM 0 HA ALA A 7 -19.077 1.765 1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -18.194 3.143 3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -19.974 3.133 3.037 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.079 2.132 4.205 1.00 0.00 H new ATOM 87 N LEU A 8 -17.934 -0.767 2.222 1.00 0.00 N ATOM 88 CA LEU A 8 -16.752 -1.653 2.412 1.00 0.00 C ATOM 89 C LEU A 8 -16.127 -1.966 1.051 1.00 0.00 C ATOM 90 O LEU A 8 -14.950 -2.248 0.948 1.00 0.00 O ATOM 91 CB LEU A 8 -17.192 -2.956 3.083 1.00 0.00 C ATOM 92 CG LEU A 8 -17.379 -2.720 4.583 1.00 0.00 C ATOM 93 CD1 LEU A 8 -16.024 -2.421 5.226 1.00 0.00 C ATOM 94 CD2 LEU A 8 -18.318 -1.531 4.798 1.00 0.00 C ATOM 0 H LEU A 8 -18.794 -1.244 1.949 1.00 0.00 H new ATOM 0 HA LEU A 8 -16.019 -1.150 3.043 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -18.124 -3.309 2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -16.446 -3.733 2.917 1.00 0.00 H new ATOM 0 HG LEU A 8 -17.809 -3.611 5.040 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -16.158 -2.253 6.295 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -15.354 -3.267 5.073 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -15.593 -1.530 4.770 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -18.452 -1.362 5.866 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -17.888 -0.640 4.341 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -19.284 -1.743 4.340 1.00 0.00 H new ATOM 106 N ASP A 9 -16.904 -1.914 0.005 1.00 0.00 N ATOM 107 CA ASP A 9 -16.356 -2.203 -1.347 1.00 0.00 C ATOM 108 C ASP A 9 -15.362 -1.108 -1.731 1.00 0.00 C ATOM 109 O ASP A 9 -14.485 -1.306 -2.549 1.00 0.00 O ATOM 110 CB ASP A 9 -17.503 -2.225 -2.352 1.00 0.00 C ATOM 111 CG ASP A 9 -16.969 -2.605 -3.734 1.00 0.00 C ATOM 112 OD1 ASP A 9 -15.780 -2.859 -3.839 1.00 0.00 O ATOM 113 OD2 ASP A 9 -17.758 -2.637 -4.664 1.00 0.00 O ATOM 0 H ASP A 9 -17.897 -1.683 0.030 1.00 0.00 H new ATOM 0 HA ASP A 9 -15.850 -3.168 -1.346 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -18.263 -2.940 -2.036 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -17.983 -1.247 -2.393 1.00 0.00 H new ATOM 118 N LYS A 10 -15.493 0.047 -1.141 1.00 0.00 N ATOM 119 CA LYS A 10 -14.562 1.162 -1.460 1.00 0.00 C ATOM 120 C LYS A 10 -13.220 0.908 -0.778 1.00 0.00 C ATOM 121 O LYS A 10 -12.197 0.779 -1.419 1.00 0.00 O ATOM 122 CB LYS A 10 -15.150 2.471 -0.936 1.00 0.00 C ATOM 123 CG LYS A 10 -15.808 3.235 -2.086 1.00 0.00 C ATOM 124 CD LYS A 10 -15.052 4.542 -2.331 1.00 0.00 C ATOM 125 CE LYS A 10 -15.196 4.949 -3.799 1.00 0.00 C ATOM 126 NZ LYS A 10 -16.550 5.528 -4.023 1.00 0.00 N ATOM 0 H LYS A 10 -16.209 0.267 -0.448 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.420 1.226 -2.539 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.883 2.265 -0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -14.366 3.078 -0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.805 2.626 -2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -16.851 3.445 -1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.444 5.328 -1.685 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.999 4.418 -2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.429 5.677 -4.062 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.048 4.083 -4.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -16.648 5.805 -5.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.274 4.819 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -16.674 6.365 -3.418 1.00 0.00 H new ATOM 140 N LEU A 11 -13.221 0.842 0.523 1.00 0.00 N ATOM 141 CA LEU A 11 -11.954 0.602 1.262 1.00 0.00 C ATOM 142 C LEU A 11 -11.259 -0.645 0.713 1.00 0.00 C ATOM 143 O LEU A 11 -10.062 -0.655 0.507 1.00 0.00 O ATOM 144 CB LEU A 11 -12.280 0.406 2.738 1.00 0.00 C ATOM 145 CG LEU A 11 -11.007 0.513 3.573 1.00 0.00 C ATOM 146 CD1 LEU A 11 -10.302 1.839 3.276 1.00 0.00 C ATOM 147 CD2 LEU A 11 -11.386 0.461 5.051 1.00 0.00 C ATOM 0 H LEU A 11 -14.050 0.945 1.108 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.287 1.455 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.001 1.156 3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.744 -0.569 2.890 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.336 -0.310 3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.394 1.910 3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.044 1.885 2.218 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.966 2.667 3.524 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.485 0.536 5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.053 1.291 5.285 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.891 -0.481 5.264 1.00 0.00 H new ATOM 159 N LYS A 12 -11.992 -1.696 0.470 1.00 0.00 N ATOM 160 CA LYS A 12 -11.355 -2.927 -0.072 1.00 0.00 C ATOM 161 C LYS A 12 -10.549 -2.555 -1.314 1.00 0.00 C ATOM 162 O LYS A 12 -9.476 -3.072 -1.553 1.00 0.00 O ATOM 163 CB LYS A 12 -12.435 -3.944 -0.444 1.00 0.00 C ATOM 164 CG LYS A 12 -11.777 -5.212 -0.991 1.00 0.00 C ATOM 165 CD LYS A 12 -12.859 -6.187 -1.461 1.00 0.00 C ATOM 166 CE LYS A 12 -12.785 -6.337 -2.982 1.00 0.00 C ATOM 167 NZ LYS A 12 -14.164 -6.395 -3.543 1.00 0.00 N ATOM 0 H LYS A 12 -12.999 -1.755 0.622 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.698 -3.367 0.678 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.040 -4.184 0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.107 -3.520 -1.190 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.113 -4.962 -1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.163 -5.678 -0.220 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.723 -7.157 -0.982 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.844 -5.823 -1.168 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.240 -5.498 -3.415 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.236 -7.242 -3.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.114 -6.497 -4.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.669 -7.209 -3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.672 -5.519 -3.306 1.00 0.00 H new ATOM 181 N GLU A 13 -11.059 -1.650 -2.101 1.00 0.00 N ATOM 182 CA GLU A 13 -10.327 -1.224 -3.324 1.00 0.00 C ATOM 183 C GLU A 13 -9.136 -0.354 -2.915 1.00 0.00 C ATOM 184 O GLU A 13 -8.113 -0.338 -3.569 1.00 0.00 O ATOM 185 CB GLU A 13 -11.264 -0.416 -4.224 1.00 0.00 C ATOM 186 CG GLU A 13 -12.396 -1.316 -4.722 1.00 0.00 C ATOM 187 CD GLU A 13 -13.552 -0.452 -5.229 1.00 0.00 C ATOM 188 OE1 GLU A 13 -13.292 0.457 -6.001 1.00 0.00 O ATOM 189 OE2 GLU A 13 -14.677 -0.712 -4.836 1.00 0.00 O ATOM 0 H GLU A 13 -11.954 -1.186 -1.949 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.974 -2.101 -3.866 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -11.674 0.431 -3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.711 -0.008 -5.070 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -12.035 -1.964 -5.521 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.740 -1.965 -3.916 1.00 0.00 H new ATOM 196 N PHE A 14 -9.262 0.374 -1.836 1.00 0.00 N ATOM 197 CA PHE A 14 -8.140 1.244 -1.386 1.00 0.00 C ATOM 198 C PHE A 14 -6.935 0.381 -1.009 1.00 0.00 C ATOM 199 O PHE A 14 -5.806 0.704 -1.319 1.00 0.00 O ATOM 200 CB PHE A 14 -8.581 2.062 -0.172 1.00 0.00 C ATOM 201 CG PHE A 14 -7.483 3.026 0.209 1.00 0.00 C ATOM 202 CD1 PHE A 14 -7.225 4.146 -0.591 1.00 0.00 C ATOM 203 CD2 PHE A 14 -6.723 2.800 1.363 1.00 0.00 C ATOM 204 CE1 PHE A 14 -6.207 5.039 -0.237 1.00 0.00 C ATOM 205 CE2 PHE A 14 -5.705 3.694 1.716 1.00 0.00 C ATOM 206 CZ PHE A 14 -5.447 4.813 0.917 1.00 0.00 C ATOM 0 H PHE A 14 -10.095 0.402 -1.248 1.00 0.00 H new ATOM 0 HA PHE A 14 -7.861 1.917 -2.197 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.496 2.608 -0.401 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -8.805 1.400 0.664 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.811 4.321 -1.481 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.922 1.937 1.980 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.008 5.903 -0.854 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -5.118 3.520 2.606 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.662 5.502 1.190 1.00 0.00 H new ATOM 216 N GLY A 15 -7.166 -0.718 -0.346 1.00 0.00 N ATOM 217 CA GLY A 15 -6.034 -1.604 0.044 1.00 0.00 C ATOM 218 C GLY A 15 -5.649 -2.479 -1.149 1.00 0.00 C ATOM 219 O GLY A 15 -4.798 -3.341 -1.056 1.00 0.00 O ATOM 0 H GLY A 15 -8.090 -1.041 -0.057 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.180 -1.005 0.362 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.319 -2.228 0.891 1.00 0.00 H new ATOM 223 N ASN A 16 -6.281 -2.264 -2.268 1.00 0.00 N ATOM 224 CA ASN A 16 -5.981 -3.067 -3.472 1.00 0.00 C ATOM 225 C ASN A 16 -5.079 -2.263 -4.413 1.00 0.00 C ATOM 226 O ASN A 16 -3.933 -2.598 -4.629 1.00 0.00 O ATOM 227 CB ASN A 16 -7.298 -3.386 -4.173 1.00 0.00 C ATOM 228 CG ASN A 16 -7.100 -4.555 -5.140 1.00 0.00 C ATOM 229 OD1 ASN A 16 -6.454 -4.413 -6.159 1.00 0.00 O ATOM 230 ND2 ASN A 16 -7.634 -5.713 -4.862 1.00 0.00 N ATOM 0 H ASN A 16 -7.002 -1.554 -2.395 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.469 -3.988 -3.194 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.061 -3.637 -3.436 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.654 -2.510 -4.715 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.509 -6.499 -5.500 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.176 -5.832 -4.006 1.00 0.00 H new ATOM 237 N THR A 17 -5.596 -1.206 -4.974 1.00 0.00 N ATOM 238 CA THR A 17 -4.791 -0.370 -5.905 1.00 0.00 C ATOM 239 C THR A 17 -3.531 0.151 -5.190 1.00 0.00 C ATOM 240 O THR A 17 -2.692 -0.626 -4.779 1.00 0.00 O ATOM 241 CB THR A 17 -5.681 0.776 -6.403 1.00 0.00 C ATOM 242 OG1 THR A 17 -4.924 1.656 -7.223 1.00 0.00 O ATOM 243 CG2 THR A 17 -6.264 1.539 -5.209 1.00 0.00 C ATOM 0 H THR A 17 -6.552 -0.883 -4.825 1.00 0.00 H new ATOM 0 HA THR A 17 -4.453 -0.955 -6.760 1.00 0.00 H new ATOM 0 HB THR A 17 -6.500 0.362 -6.992 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.499 2.384 -7.539 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.895 2.351 -5.569 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.860 0.860 -4.599 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.452 1.949 -4.608 1.00 0.00 H new ATOM 251 N LEU A 18 -3.387 1.448 -5.063 1.00 0.00 N ATOM 252 CA LEU A 18 -2.189 2.051 -4.397 1.00 0.00 C ATOM 253 C LEU A 18 -1.580 1.099 -3.361 1.00 0.00 C ATOM 254 O LEU A 18 -0.382 1.011 -3.238 1.00 0.00 O ATOM 255 CB LEU A 18 -2.612 3.350 -3.706 1.00 0.00 C ATOM 256 CG LEU A 18 -1.494 3.837 -2.782 1.00 0.00 C ATOM 257 CD1 LEU A 18 -0.288 4.265 -3.620 1.00 0.00 C ATOM 258 CD2 LEU A 18 -1.995 5.030 -1.965 1.00 0.00 C ATOM 0 H LEU A 18 -4.066 2.130 -5.401 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.433 2.246 -5.157 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.837 4.112 -4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.524 3.186 -3.132 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.201 3.031 -2.110 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.508 4.612 -2.961 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.068 3.417 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.580 5.072 -4.292 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.200 5.379 -1.306 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.287 5.835 -2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.855 4.727 -1.368 1.00 0.00 H new ATOM 270 N GLU A 19 -2.384 0.393 -2.613 1.00 0.00 N ATOM 271 CA GLU A 19 -1.818 -0.539 -1.591 1.00 0.00 C ATOM 272 C GLU A 19 -0.848 -1.514 -2.260 1.00 0.00 C ATOM 273 O GLU A 19 0.332 -1.524 -1.975 1.00 0.00 O ATOM 274 CB GLU A 19 -2.950 -1.324 -0.928 1.00 0.00 C ATOM 275 CG GLU A 19 -2.675 -1.442 0.573 1.00 0.00 C ATOM 276 CD GLU A 19 -3.599 -2.497 1.182 1.00 0.00 C ATOM 277 OE1 GLU A 19 -3.456 -3.656 0.829 1.00 0.00 O ATOM 278 OE2 GLU A 19 -4.434 -2.129 1.991 1.00 0.00 O ATOM 0 H GLU A 19 -3.402 0.419 -2.663 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.286 0.040 -0.836 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.903 -0.822 -1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.029 -2.316 -1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.633 -1.715 0.742 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.835 -0.480 1.059 1.00 0.00 H new ATOM 285 N ASP A 20 -1.334 -2.334 -3.148 1.00 0.00 N ATOM 286 CA ASP A 20 -0.433 -3.305 -3.834 1.00 0.00 C ATOM 287 C ASP A 20 0.786 -2.554 -4.371 1.00 0.00 C ATOM 288 O ASP A 20 1.840 -3.120 -4.579 1.00 0.00 O ATOM 289 CB ASP A 20 -1.178 -3.966 -4.995 1.00 0.00 C ATOM 290 CG ASP A 20 -1.501 -5.418 -4.635 1.00 0.00 C ATOM 291 OD1 ASP A 20 -2.510 -5.636 -3.985 1.00 0.00 O ATOM 292 OD2 ASP A 20 -0.734 -6.286 -5.016 1.00 0.00 O ATOM 0 H ASP A 20 -2.314 -2.375 -3.429 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.115 -4.074 -3.130 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.097 -3.420 -5.209 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.569 -3.931 -5.898 1.00 0.00 H new ATOM 297 N LYS A 21 0.642 -1.278 -4.590 1.00 0.00 N ATOM 298 CA LYS A 21 1.780 -0.467 -5.107 1.00 0.00 C ATOM 299 C LYS A 21 2.785 -0.243 -3.978 1.00 0.00 C ATOM 300 O LYS A 21 3.980 -0.365 -4.156 1.00 0.00 O ATOM 301 CB LYS A 21 1.254 0.884 -5.603 1.00 0.00 C ATOM 302 CG LYS A 21 2.338 1.588 -6.421 1.00 0.00 C ATOM 303 CD LYS A 21 1.904 1.665 -7.886 1.00 0.00 C ATOM 304 CE LYS A 21 2.729 2.731 -8.608 1.00 0.00 C ATOM 305 NZ LYS A 21 1.927 3.981 -8.733 1.00 0.00 N ATOM 0 H LYS A 21 -0.221 -0.758 -4.432 1.00 0.00 H new ATOM 0 HA LYS A 21 2.266 -0.990 -5.931 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.362 0.737 -6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.962 1.505 -4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.511 2.590 -6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.280 1.046 -6.338 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.040 0.697 -8.368 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.843 1.906 -7.950 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.648 2.930 -8.057 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.021 2.373 -9.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.488 4.706 -9.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.062 3.786 -9.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.670 4.325 -7.786 1.00 0.00 H new ATOM 319 N ALA A 22 2.298 0.072 -2.814 1.00 0.00 N ATOM 320 CA ALA A 22 3.200 0.294 -1.653 1.00 0.00 C ATOM 321 C ALA A 22 4.062 -0.949 -1.465 1.00 0.00 C ATOM 322 O ALA A 22 5.256 -0.867 -1.259 1.00 0.00 O ATOM 323 CB ALA A 22 2.356 0.536 -0.399 1.00 0.00 C ATOM 0 H ALA A 22 1.304 0.186 -2.615 1.00 0.00 H new ATOM 0 HA ALA A 22 3.837 1.161 -1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.013 0.699 0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.728 1.414 -0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.726 -0.333 -0.211 1.00 0.00 H new ATOM 329 N TRP A 23 3.464 -2.101 -1.553 1.00 0.00 N ATOM 330 CA TRP A 23 4.225 -3.349 -1.405 1.00 0.00 C ATOM 331 C TRP A 23 5.162 -3.487 -2.603 1.00 0.00 C ATOM 332 O TRP A 23 6.252 -4.013 -2.501 1.00 0.00 O ATOM 333 CB TRP A 23 3.228 -4.495 -1.385 1.00 0.00 C ATOM 334 CG TRP A 23 3.153 -5.065 -0.012 1.00 0.00 C ATOM 335 CD1 TRP A 23 2.288 -4.670 0.948 1.00 0.00 C ATOM 336 CD2 TRP A 23 3.960 -6.117 0.567 1.00 0.00 C ATOM 337 NE1 TRP A 23 2.516 -5.425 2.087 1.00 0.00 N ATOM 338 CE2 TRP A 23 3.541 -6.333 1.899 1.00 0.00 C ATOM 339 CE3 TRP A 23 5.006 -6.897 0.062 1.00 0.00 C ATOM 340 CZ2 TRP A 23 4.145 -7.298 2.706 1.00 0.00 C ATOM 341 CZ3 TRP A 23 5.621 -7.870 0.867 1.00 0.00 C ATOM 342 CH2 TRP A 23 5.190 -8.070 2.188 1.00 0.00 C ATOM 0 H TRP A 23 2.466 -2.223 -1.724 1.00 0.00 H new ATOM 0 HA TRP A 23 4.815 -3.354 -0.488 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.245 -4.141 -1.697 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.530 -5.266 -2.094 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.543 -3.895 0.845 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.992 -5.323 2.956 1.00 0.00 H new ATOM 0 HE3 TRP A 23 5.343 -6.750 -0.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.809 -7.447 3.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.428 -8.466 0.468 1.00 0.00 H new ATOM 0 HH2 TRP A 23 5.665 -8.819 2.804 1.00 0.00 H new ATOM 353 N GLU A 24 4.743 -2.996 -3.738 1.00 0.00 N ATOM 354 CA GLU A 24 5.597 -3.070 -4.947 1.00 0.00 C ATOM 355 C GLU A 24 6.844 -2.220 -4.717 1.00 0.00 C ATOM 356 O GLU A 24 7.873 -2.419 -5.332 1.00 0.00 O ATOM 357 CB GLU A 24 4.818 -2.522 -6.139 1.00 0.00 C ATOM 358 CG GLU A 24 5.643 -2.695 -7.416 1.00 0.00 C ATOM 359 CD GLU A 24 6.351 -1.381 -7.749 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.664 -0.387 -7.916 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.568 -1.391 -7.830 1.00 0.00 O ATOM 0 H GLU A 24 3.839 -2.545 -3.875 1.00 0.00 H new ATOM 0 HA GLU A 24 5.885 -4.102 -5.145 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.866 -3.045 -6.235 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.588 -1.468 -5.983 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.375 -3.491 -7.283 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.996 -2.991 -8.242 1.00 0.00 H new ATOM 368 N VAL A 25 6.754 -1.269 -3.827 1.00 0.00 N ATOM 369 CA VAL A 25 7.916 -0.395 -3.536 1.00 0.00 C ATOM 370 C VAL A 25 8.877 -1.137 -2.606 1.00 0.00 C ATOM 371 O VAL A 25 10.060 -0.866 -2.574 1.00 0.00 O ATOM 372 CB VAL A 25 7.406 0.884 -2.866 1.00 0.00 C ATOM 373 CG1 VAL A 25 8.537 1.560 -2.094 1.00 0.00 C ATOM 374 CG2 VAL A 25 6.882 1.842 -3.938 1.00 0.00 C ATOM 0 H VAL A 25 5.914 -1.062 -3.286 1.00 0.00 H new ATOM 0 HA VAL A 25 8.444 -0.136 -4.454 1.00 0.00 H new ATOM 0 HB VAL A 25 6.605 0.628 -2.173 1.00 0.00 H new ATOM 0 HG11 VAL A 25 8.163 2.468 -1.622 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.912 0.881 -1.328 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.345 1.814 -2.780 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.518 2.754 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.687 2.089 -4.630 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.067 1.367 -4.484 1.00 0.00 H new ATOM 384 N ILE A 26 8.377 -2.074 -1.852 1.00 0.00 N ATOM 385 CA ILE A 26 9.262 -2.836 -0.936 1.00 0.00 C ATOM 386 C ILE A 26 10.315 -3.571 -1.762 1.00 0.00 C ATOM 387 O ILE A 26 11.347 -3.967 -1.265 1.00 0.00 O ATOM 388 CB ILE A 26 8.432 -3.849 -0.157 1.00 0.00 C ATOM 389 CG1 ILE A 26 7.399 -3.107 0.686 1.00 0.00 C ATOM 390 CG2 ILE A 26 9.343 -4.669 0.757 1.00 0.00 C ATOM 391 CD1 ILE A 26 6.309 -4.083 1.121 1.00 0.00 C ATOM 0 H ILE A 26 7.394 -2.344 -1.832 1.00 0.00 H new ATOM 0 HA ILE A 26 9.748 -2.154 -0.239 1.00 0.00 H new ATOM 0 HB ILE A 26 7.927 -4.519 -0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.876 -2.664 1.560 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.963 -2.289 0.112 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.746 -5.392 1.312 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.083 -5.196 0.155 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.850 -4.004 1.456 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.569 -3.557 1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.826 -4.505 0.240 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.753 -4.885 1.711 1.00 0.00 H new ATOM 403 N ASN A 27 10.054 -3.758 -3.026 1.00 0.00 N ATOM 404 CA ASN A 27 11.033 -4.468 -3.897 1.00 0.00 C ATOM 405 C ASN A 27 12.024 -3.462 -4.487 1.00 0.00 C ATOM 406 O ASN A 27 13.115 -3.816 -4.888 1.00 0.00 O ATOM 407 CB ASN A 27 10.289 -5.176 -5.031 1.00 0.00 C ATOM 408 CG ASN A 27 10.997 -6.490 -5.365 1.00 0.00 C ATOM 409 OD1 ASN A 27 10.665 -7.527 -4.826 1.00 0.00 O ATOM 410 ND2 ASN A 27 11.967 -6.491 -6.238 1.00 0.00 N ATOM 0 H ASN A 27 9.203 -3.449 -3.495 1.00 0.00 H new ATOM 0 HA ASN A 27 11.576 -5.203 -3.303 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.258 -5.371 -4.737 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.254 -4.536 -5.912 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.446 -7.362 -6.467 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.246 -5.621 -6.691 1.00 0.00 H new ATOM 417 N ARG A 28 11.661 -2.209 -4.536 1.00 0.00 N ATOM 418 CA ARG A 28 12.595 -1.189 -5.092 1.00 0.00 C ATOM 419 C ARG A 28 13.425 -0.605 -3.950 1.00 0.00 C ATOM 420 O ARG A 28 14.449 0.014 -4.158 1.00 0.00 O ATOM 421 CB ARG A 28 11.802 -0.070 -5.773 1.00 0.00 C ATOM 422 CG ARG A 28 11.083 0.779 -4.716 1.00 0.00 C ATOM 423 CD ARG A 28 11.468 2.251 -4.892 1.00 0.00 C ATOM 424 NE ARG A 28 12.930 2.403 -4.676 1.00 0.00 N ATOM 425 CZ ARG A 28 13.395 3.454 -4.057 1.00 0.00 C ATOM 426 NH1 ARG A 28 13.146 4.648 -4.520 1.00 0.00 N ATOM 427 NH2 ARG A 28 14.109 3.310 -2.974 1.00 0.00 N ATOM 0 H ARG A 28 10.762 -1.849 -4.216 1.00 0.00 H new ATOM 0 HA ARG A 28 13.250 -1.656 -5.828 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.473 0.557 -6.361 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.076 -0.496 -6.465 1.00 0.00 H new ATOM 0 HG2 ARG A 28 10.004 0.661 -4.812 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.353 0.439 -3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.199 2.593 -5.891 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.917 2.870 -4.184 1.00 0.00 H new ATOM 0 HE ARG A 28 13.572 1.685 -5.012 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.588 4.761 -5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.510 5.469 -4.036 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.303 2.377 -2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.473 4.131 -2.490 1.00 0.00 H new ATOM 441 N ILE A 29 12.975 -0.798 -2.743 1.00 0.00 N ATOM 442 CA ILE A 29 13.709 -0.261 -1.567 1.00 0.00 C ATOM 443 C ILE A 29 14.415 -1.406 -0.841 1.00 0.00 C ATOM 444 O ILE A 29 15.475 -1.239 -0.270 1.00 0.00 O ATOM 445 CB ILE A 29 12.699 0.387 -0.623 1.00 0.00 C ATOM 446 CG1 ILE A 29 12.232 1.715 -1.220 1.00 0.00 C ATOM 447 CG2 ILE A 29 13.348 0.640 0.738 1.00 0.00 C ATOM 448 CD1 ILE A 29 10.902 2.123 -0.584 1.00 0.00 C ATOM 0 H ILE A 29 12.122 -1.310 -2.520 1.00 0.00 H new ATOM 0 HA ILE A 29 14.449 0.471 -1.890 1.00 0.00 H new ATOM 0 HB ILE A 29 11.846 -0.279 -0.493 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.982 2.487 -1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.116 1.620 -2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.622 1.102 1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.682 -0.306 1.163 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.203 1.305 0.615 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.570 3.070 -1.010 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.154 1.355 -0.780 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.033 2.236 0.492 1.00 0.00 H new ATOM 460 N LYS A 30 13.823 -2.563 -0.852 1.00 0.00 N ATOM 461 CA LYS A 30 14.437 -3.729 -0.155 1.00 0.00 C ATOM 462 C LYS A 30 15.685 -4.187 -0.907 1.00 0.00 C ATOM 463 O LYS A 30 16.645 -4.635 -0.312 1.00 0.00 O ATOM 464 CB LYS A 30 13.431 -4.879 -0.091 1.00 0.00 C ATOM 465 CG LYS A 30 14.098 -6.107 0.534 1.00 0.00 C ATOM 466 CD LYS A 30 14.173 -7.230 -0.502 1.00 0.00 C ATOM 467 CE LYS A 30 14.624 -8.524 0.178 1.00 0.00 C ATOM 468 NZ LYS A 30 13.464 -9.452 0.299 1.00 0.00 N ATOM 0 H LYS A 30 12.935 -2.756 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 30 14.715 -3.432 0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.563 -4.584 0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.071 -5.117 -1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.099 -5.852 0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.532 -6.438 1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.199 -7.373 -0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.871 -6.961 -1.295 1.00 0.00 H new ATOM 0 HE2 LYS A 30 15.420 -8.993 -0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.033 -8.306 1.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.770 -10.332 0.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.718 -9.003 0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.093 -9.669 -0.648 1.00 0.00 H new ATOM 482 N GLN A 31 15.690 -4.079 -2.207 1.00 0.00 N ATOM 483 CA GLN A 31 16.896 -4.508 -2.967 1.00 0.00 C ATOM 484 C GLN A 31 18.059 -3.603 -2.564 1.00 0.00 C ATOM 485 O GLN A 31 19.196 -4.025 -2.488 1.00 0.00 O ATOM 486 CB GLN A 31 16.628 -4.418 -4.481 1.00 0.00 C ATOM 487 CG GLN A 31 16.973 -3.023 -5.015 1.00 0.00 C ATOM 488 CD GLN A 31 18.483 -2.919 -5.243 1.00 0.00 C ATOM 489 OE1 GLN A 31 19.175 -2.242 -4.510 1.00 0.00 O ATOM 490 NE2 GLN A 31 19.026 -3.567 -6.238 1.00 0.00 N ATOM 0 H GLN A 31 14.921 -3.717 -2.770 1.00 0.00 H new ATOM 0 HA GLN A 31 17.142 -5.545 -2.737 1.00 0.00 H new ATOM 0 HB2 GLN A 31 17.220 -5.169 -5.005 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.580 -4.640 -4.683 1.00 0.00 H new ATOM 0 HG2 GLN A 31 16.441 -2.838 -5.948 1.00 0.00 H new ATOM 0 HG3 GLN A 31 16.649 -2.261 -4.306 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.445 -4.136 -6.854 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.031 -3.504 -6.399 1.00 0.00 H new ATOM 499 N SER A 32 17.773 -2.360 -2.284 1.00 0.00 N ATOM 500 CA SER A 32 18.851 -1.426 -1.860 1.00 0.00 C ATOM 501 C SER A 32 19.194 -1.712 -0.397 1.00 0.00 C ATOM 502 O SER A 32 20.214 -1.290 0.110 1.00 0.00 O ATOM 503 CB SER A 32 18.366 0.017 -2.001 1.00 0.00 C ATOM 504 OG SER A 32 19.449 0.903 -1.747 1.00 0.00 O ATOM 0 H SER A 32 16.839 -1.953 -2.331 1.00 0.00 H new ATOM 0 HA SER A 32 19.733 -1.565 -2.485 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.972 0.184 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 32 17.552 0.209 -1.302 1.00 0.00 H new ATOM 0 HG SER A 32 19.142 1.829 -1.838 1.00 0.00 H new ATOM 510 N GLU A 33 18.339 -2.434 0.277 1.00 0.00 N ATOM 511 CA GLU A 33 18.586 -2.770 1.707 1.00 0.00 C ATOM 512 C GLU A 33 18.198 -1.584 2.591 1.00 0.00 C ATOM 513 O GLU A 33 18.303 -1.653 3.799 1.00 0.00 O ATOM 514 CB GLU A 33 20.065 -3.103 1.913 1.00 0.00 C ATOM 515 CG GLU A 33 20.577 -3.916 0.722 1.00 0.00 C ATOM 516 CD GLU A 33 21.670 -4.877 1.191 1.00 0.00 C ATOM 517 OE1 GLU A 33 22.269 -4.606 2.220 1.00 0.00 O ATOM 518 OE2 GLU A 33 21.891 -5.868 0.515 1.00 0.00 O ATOM 0 H GLU A 33 17.472 -2.808 -0.107 1.00 0.00 H new ATOM 0 HA GLU A 33 17.982 -3.635 1.980 1.00 0.00 H new ATOM 0 HB2 GLU A 33 20.644 -2.185 2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 33 20.196 -3.668 2.836 1.00 0.00 H new ATOM 0 HG2 GLU A 33 19.757 -4.474 0.270 1.00 0.00 H new ATOM 0 HG3 GLU A 33 20.970 -3.249 -0.045 1.00 0.00 H new ATOM 525 N PHE A 34 17.727 -0.515 1.989 1.00 0.00 N ATOM 526 CA PHE A 34 17.294 0.692 2.750 1.00 0.00 C ATOM 527 C PHE A 34 17.984 0.755 4.124 1.00 0.00 C ATOM 528 O PHE A 34 17.340 0.691 5.152 1.00 0.00 O ATOM 529 CB PHE A 34 15.779 0.608 2.896 1.00 0.00 C ATOM 530 CG PHE A 34 15.293 1.546 3.973 1.00 0.00 C ATOM 531 CD1 PHE A 34 15.674 2.892 3.952 1.00 0.00 C ATOM 532 CD2 PHE A 34 14.460 1.069 4.992 1.00 0.00 C ATOM 533 CE1 PHE A 34 15.223 3.763 4.951 1.00 0.00 C ATOM 534 CE2 PHE A 34 14.008 1.939 5.991 1.00 0.00 C ATOM 535 CZ PHE A 34 14.390 3.286 5.971 1.00 0.00 C ATOM 0 H PHE A 34 17.624 -0.432 0.978 1.00 0.00 H new ATOM 0 HA PHE A 34 17.576 1.602 2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 34 15.303 0.858 1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 34 15.488 -0.414 3.139 1.00 0.00 H new ATOM 0 HD1 PHE A 34 16.316 3.259 3.165 1.00 0.00 H new ATOM 0 HD2 PHE A 34 14.166 0.030 5.007 1.00 0.00 H new ATOM 0 HE1 PHE A 34 15.517 4.802 4.935 1.00 0.00 H new ATOM 0 HE2 PHE A 34 13.365 1.571 6.777 1.00 0.00 H new ATOM 0 HZ PHE A 34 14.042 3.957 6.742 1.00 0.00 H new ATOM 545 N PRO A 35 19.290 0.869 4.094 1.00 0.00 N ATOM 546 CA PRO A 35 20.110 0.939 5.316 1.00 0.00 C ATOM 547 C PRO A 35 20.100 2.360 5.894 1.00 0.00 C ATOM 548 O PRO A 35 21.119 2.875 6.311 1.00 0.00 O ATOM 549 CB PRO A 35 21.512 0.568 4.825 1.00 0.00 C ATOM 550 CG PRO A 35 21.537 0.868 3.306 1.00 0.00 C ATOM 551 CD PRO A 35 20.070 0.927 2.840 1.00 0.00 C ATOM 0 HA PRO A 35 19.748 0.286 6.110 1.00 0.00 H new ATOM 0 HB2 PRO A 35 22.273 1.148 5.348 1.00 0.00 H new ATOM 0 HB3 PRO A 35 21.725 -0.484 5.017 1.00 0.00 H new ATOM 0 HG2 PRO A 35 22.044 1.812 3.107 1.00 0.00 H new ATOM 0 HG3 PRO A 35 22.083 0.093 2.768 1.00 0.00 H new ATOM 0 HD2 PRO A 35 19.865 1.842 2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 35 19.827 0.093 2.181 1.00 0.00 H new ATOM 559 N ALA A 36 18.962 2.998 5.921 1.00 0.00 N ATOM 560 CA ALA A 36 18.898 4.381 6.472 1.00 0.00 C ATOM 561 C ALA A 36 19.936 5.258 5.768 1.00 0.00 C ATOM 562 O ALA A 36 21.103 5.247 6.106 1.00 0.00 O ATOM 563 CB ALA A 36 19.192 4.347 7.973 1.00 0.00 C ATOM 0 H ALA A 36 18.075 2.622 5.586 1.00 0.00 H new ATOM 0 HA ALA A 36 17.902 4.792 6.307 1.00 0.00 H new ATOM 0 HB1 ALA A 36 19.145 5.359 8.376 1.00 0.00 H new ATOM 0 HB2 ALA A 36 18.453 3.722 8.474 1.00 0.00 H new ATOM 0 HB3 ALA A 36 20.188 3.936 8.140 1.00 0.00 H new ATOM 569 N LYS A 37 19.521 6.017 4.791 1.00 0.00 N ATOM 570 CA LYS A 37 20.480 6.892 4.067 1.00 0.00 C ATOM 571 C LYS A 37 21.231 7.770 5.070 1.00 0.00 C ATOM 572 O LYS A 37 20.638 8.520 5.819 1.00 0.00 O ATOM 573 CB LYS A 37 19.707 7.776 3.090 1.00 0.00 C ATOM 574 CG LYS A 37 20.673 8.728 2.383 1.00 0.00 C ATOM 575 CD LYS A 37 20.045 9.217 1.076 1.00 0.00 C ATOM 576 CE LYS A 37 20.431 8.270 -0.062 1.00 0.00 C ATOM 577 NZ LYS A 37 20.363 8.999 -1.360 1.00 0.00 N ATOM 0 H LYS A 37 18.556 6.067 4.464 1.00 0.00 H new ATOM 0 HA LYS A 37 21.197 6.280 3.521 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.188 7.158 2.357 1.00 0.00 H new ATOM 0 HB3 LYS A 37 18.945 8.345 3.623 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.902 9.576 3.028 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.616 8.220 2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.960 9.260 1.175 1.00 0.00 H new ATOM 0 HD3 LYS A 37 20.385 10.228 0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 37 21.438 7.884 0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.759 7.412 -0.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 20.625 8.355 -2.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 19.395 9.347 -1.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 21.021 9.804 -1.341 1.00 0.00 H new ATOM 591 N THR A 38 22.533 7.683 5.090 1.00 0.00 N ATOM 592 CA THR A 38 23.321 8.513 6.045 1.00 0.00 C ATOM 593 C THR A 38 23.346 9.963 5.559 1.00 0.00 C ATOM 594 O THR A 38 23.925 10.207 4.513 1.00 0.00 O ATOM 595 CB THR A 38 24.752 7.977 6.127 1.00 0.00 C ATOM 596 OG1 THR A 38 24.787 6.647 5.628 1.00 0.00 O ATOM 597 CG2 THR A 38 25.222 7.990 7.582 1.00 0.00 C ATOM 598 OXT THR A 38 22.786 10.806 6.242 1.00 0.00 O ATOM 0 H THR A 38 23.085 7.073 4.487 1.00 0.00 H new ATOM 0 HA THR A 38 22.860 8.468 7.032 1.00 0.00 H new ATOM 0 HB THR A 38 25.411 8.607 5.530 1.00 0.00 H new ATOM 0 HG1 THR A 38 25.703 6.303 5.678 1.00 0.00 H new ATOM 0 HG21 THR A 38 26.241 7.608 7.639 1.00 0.00 H new ATOM 0 HG22 THR A 38 25.195 9.011 7.964 1.00 0.00 H new ATOM 0 HG23 THR A 38 24.565 7.361 8.182 1.00 0.00 H new TER 606 THR A 38