USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 CYS N :NH3+ 157:sc= 0.00494 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 148:sc= -0.184 (180deg=-1.71!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -105:sc= 1.24 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0639 X(o=-0.064,f=-0.44) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.352 -2.880 0.306 1.00 2.45 N ATOM 2 CA CYS A 1 -6.095 -2.846 -1.129 1.00 51.40 C ATOM 3 C CYS A 1 -4.600 -2.737 -1.412 1.00 13.44 C ATOM 4 O CYS A 1 -3.780 -2.771 -0.494 1.00 12.51 O ATOM 5 CB CYS A 1 -6.835 -1.672 -1.773 1.00 30.12 C ATOM 6 SG CYS A 1 -8.173 -2.164 -2.885 1.00 41.23 S ATOM 0 H1 CYS A 1 -7.326 -2.567 0.492 1.00 2.45 H new ATOM 0 H2 CYS A 1 -6.227 -3.851 0.658 1.00 2.45 H new ATOM 0 H3 CYS A 1 -5.686 -2.247 0.793 1.00 2.45 H new ATOM 0 HA CYS A 1 -6.461 -3.778 -1.560 1.00 51.40 H new ATOM 0 HB2 CYS A 1 -7.245 -1.039 -0.986 1.00 30.12 H new ATOM 0 HB3 CYS A 1 -6.119 -1.066 -2.329 1.00 30.12 H new ATOM 0 HG CYS A 1 -8.740 -1.103 -3.378 1.00 41.23 H new ATOM 12 N PHE A 2 -4.253 -2.607 -2.688 1.00 24.33 N ATOM 13 CA PHE A 2 -2.856 -2.496 -3.092 1.00 21.21 C ATOM 14 C PHE A 2 -2.737 -2.359 -4.607 1.00 75.10 C ATOM 15 O PHE A 2 -3.450 -3.024 -5.360 1.00 33.32 O ATOM 16 CB PHE A 2 -2.066 -3.717 -2.616 1.00 34.32 C ATOM 17 CG PHE A 2 -0.865 -3.368 -1.785 1.00 0.31 C ATOM 18 CD1 PHE A 2 0.134 -2.554 -2.295 1.00 15.21 C ATOM 19 CD2 PHE A 2 -0.734 -3.854 -0.494 1.00 10.41 C ATOM 20 CE1 PHE A 2 1.240 -2.230 -1.533 1.00 3.22 C ATOM 21 CE2 PHE A 2 0.370 -3.533 0.273 1.00 1.30 C ATOM 22 CZ PHE A 2 1.359 -2.721 -0.247 1.00 40.14 C ATOM 0 H PHE A 2 -4.919 -2.576 -3.460 1.00 24.33 H new ATOM 0 HA PHE A 2 -2.441 -1.600 -2.630 1.00 21.21 H new ATOM 0 HB2 PHE A 2 -2.725 -4.362 -2.035 1.00 34.32 H new ATOM 0 HB3 PHE A 2 -1.743 -4.291 -3.484 1.00 34.32 H new ATOM 0 HD1 PHE A 2 0.047 -2.168 -3.300 1.00 15.21 H new ATOM 0 HD2 PHE A 2 -1.503 -4.491 -0.083 1.00 10.41 H new ATOM 0 HE1 PHE A 2 2.011 -1.594 -1.942 1.00 3.22 H new ATOM 0 HE2 PHE A 2 0.459 -3.917 1.279 1.00 1.30 H new ATOM 0 HZ PHE A 2 2.223 -2.470 0.350 1.00 40.14 H new ATOM 32 N LEU A 3 -1.833 -1.492 -5.047 1.00 40.45 N ATOM 33 CA LEU A 3 -1.620 -1.265 -6.473 1.00 33.51 C ATOM 34 C LEU A 3 -2.906 -0.799 -7.148 1.00 71.21 C ATOM 35 O LEU A 3 -3.516 -1.518 -7.940 1.00 52.21 O ATOM 36 CB LEU A 3 -1.114 -2.544 -7.142 1.00 60.42 C ATOM 37 CG LEU A 3 0.134 -3.177 -6.524 1.00 54.33 C ATOM 38 CD1 LEU A 3 0.239 -4.642 -6.916 1.00 32.52 C ATOM 39 CD2 LEU A 3 1.382 -2.418 -6.950 1.00 24.24 C ATOM 0 H LEU A 3 -1.235 -0.934 -4.437 1.00 40.45 H new ATOM 0 HA LEU A 3 -0.869 -0.482 -6.584 1.00 33.51 H new ATOM 0 HB2 LEU A 3 -1.917 -3.281 -7.125 1.00 60.42 H new ATOM 0 HB3 LEU A 3 -0.905 -2.324 -8.189 1.00 60.42 H new ATOM 0 HG LEU A 3 0.049 -3.118 -5.439 1.00 54.33 H new ATOM 0 HD11 LEU A 3 1.133 -5.076 -6.467 1.00 32.52 H new ATOM 0 HD12 LEU A 3 -0.642 -5.178 -6.561 1.00 32.52 H new ATOM 0 HD13 LEU A 3 0.301 -4.725 -8.001 1.00 32.52 H new ATOM 0 HD21 LEU A 3 2.261 -2.882 -6.501 1.00 24.24 H new ATOM 0 HD22 LEU A 3 1.472 -2.446 -8.036 1.00 24.24 H new ATOM 0 HD23 LEU A 3 1.309 -1.382 -6.618 1.00 24.24 H new ATOM 51 N PRO A 4 -3.328 0.434 -6.831 1.00 30.34 N ATOM 52 CA PRO A 4 -4.544 1.025 -7.398 1.00 23.13 C ATOM 53 C PRO A 4 -4.393 1.352 -8.879 1.00 65.04 C ATOM 54 O PRO A 4 -3.399 1.947 -9.296 1.00 43.33 O ATOM 55 CB PRO A 4 -4.728 2.308 -6.583 1.00 23.40 C ATOM 56 CG PRO A 4 -3.359 2.655 -6.109 1.00 22.12 C ATOM 57 CD PRO A 4 -2.651 1.346 -5.894 1.00 65.10 C ATOM 0 HA PRO A 4 -5.393 0.343 -7.343 1.00 23.13 H new ATOM 0 HB2 PRO A 4 -5.150 3.107 -7.192 1.00 23.40 H new ATOM 0 HB3 PRO A 4 -5.409 2.151 -5.746 1.00 23.40 H new ATOM 0 HG2 PRO A 4 -2.835 3.266 -6.844 1.00 22.12 H new ATOM 0 HG3 PRO A 4 -3.400 3.233 -5.186 1.00 22.12 H new ATOM 0 HD2 PRO A 4 -1.585 1.425 -6.110 1.00 65.10 H new ATOM 0 HD3 PRO A 4 -2.743 1.004 -4.863 1.00 65.10 H new ATOM 65 N LYS A 5 -5.385 0.960 -9.671 1.00 64.33 N ATOM 66 CA LYS A 5 -5.364 1.212 -11.107 1.00 43.42 C ATOM 67 C LYS A 5 -6.557 2.065 -11.527 1.00 43.10 C ATOM 68 O LYS A 5 -7.040 1.963 -12.655 1.00 63.55 O ATOM 69 CB LYS A 5 -5.371 -0.109 -11.879 1.00 34.34 C ATOM 70 CG LYS A 5 -6.145 -1.215 -11.183 1.00 34.45 C ATOM 71 CD LYS A 5 -7.645 -0.990 -11.275 1.00 52.11 C ATOM 72 CE LYS A 5 -8.413 -1.997 -10.433 1.00 74.34 C ATOM 73 NZ LYS A 5 -9.128 -2.995 -11.277 1.00 65.11 N ATOM 0 H LYS A 5 -6.215 0.466 -9.342 1.00 64.33 H new ATOM 0 HA LYS A 5 -4.449 1.757 -11.341 1.00 43.42 H new ATOM 0 HB2 LYS A 5 -5.802 0.059 -12.866 1.00 34.34 H new ATOM 0 HB3 LYS A 5 -4.343 -0.437 -12.031 1.00 34.34 H new ATOM 0 HG2 LYS A 5 -5.892 -2.175 -11.632 1.00 34.45 H new ATOM 0 HG3 LYS A 5 -5.847 -1.265 -10.136 1.00 34.45 H new ATOM 0 HD2 LYS A 5 -7.883 0.020 -10.943 1.00 52.11 H new ATOM 0 HD3 LYS A 5 -7.962 -1.067 -12.315 1.00 52.11 H new ATOM 0 HE2 LYS A 5 -7.723 -2.513 -9.766 1.00 74.34 H new ATOM 0 HE3 LYS A 5 -9.132 -1.472 -9.804 1.00 74.34 H new ATOM 0 HZ1 LYS A 5 -9.169 -3.906 -10.777 1.00 65.11 H new ATOM 0 HZ2 LYS A 5 -10.094 -2.660 -11.467 1.00 65.11 H new ATOM 0 HZ3 LYS A 5 -8.620 -3.116 -12.177 1.00 65.11 H new ATOM 87 N LEU A 6 -7.027 2.907 -10.613 1.00 44.35 N ATOM 88 CA LEU A 6 -8.163 3.780 -10.890 1.00 23.23 C ATOM 89 C LEU A 6 -8.062 4.378 -12.289 1.00 52.21 C ATOM 90 O LEU A 6 -9.071 4.568 -12.968 1.00 53.53 O ATOM 91 CB LEU A 6 -8.237 4.898 -9.849 1.00 11.04 C ATOM 92 CG LEU A 6 -9.275 4.716 -8.741 1.00 30.44 C ATOM 93 CD1 LEU A 6 -10.683 4.852 -9.300 1.00 4.41 C ATOM 94 CD2 LEU A 6 -9.098 3.365 -8.061 1.00 51.51 C ATOM 0 H LEU A 6 -6.640 3.004 -9.674 1.00 44.35 H new ATOM 0 HA LEU A 6 -9.072 3.181 -10.836 1.00 23.23 H new ATOM 0 HB2 LEU A 6 -7.256 5.002 -9.386 1.00 11.04 H new ATOM 0 HB3 LEU A 6 -8.447 5.835 -10.365 1.00 11.04 H new ATOM 0 HG LEU A 6 -9.124 5.498 -7.997 1.00 30.44 H new ATOM 0 HD11 LEU A 6 -11.408 4.719 -8.497 1.00 4.41 H new ATOM 0 HD12 LEU A 6 -10.806 5.842 -9.740 1.00 4.41 H new ATOM 0 HD13 LEU A 6 -10.846 4.092 -10.065 1.00 4.41 H new ATOM 0 HD21 LEU A 6 -9.845 3.253 -7.275 1.00 51.51 H new ATOM 0 HD22 LEU A 6 -9.221 2.569 -8.795 1.00 51.51 H new ATOM 0 HD23 LEU A 6 -8.101 3.305 -7.625 1.00 51.51 H new ATOM 106 N PHE A 7 -6.838 4.671 -12.715 1.00 40.12 N ATOM 107 CA PHE A 7 -6.605 5.247 -14.035 1.00 31.34 C ATOM 108 C PHE A 7 -5.652 4.375 -14.848 1.00 15.22 C ATOM 109 O PHE A 7 -5.462 4.594 -16.044 1.00 1.03 O ATOM 110 CB PHE A 7 -6.035 6.661 -13.904 1.00 60.41 C ATOM 111 CG PHE A 7 -6.467 7.585 -15.006 1.00 51.31 C ATOM 112 CD1 PHE A 7 -5.586 7.943 -16.014 1.00 31.40 C ATOM 113 CD2 PHE A 7 -7.754 8.098 -15.034 1.00 33.53 C ATOM 114 CE1 PHE A 7 -5.981 8.793 -17.030 1.00 23.02 C ATOM 115 CE2 PHE A 7 -8.155 8.948 -16.047 1.00 65.20 C ATOM 116 CZ PHE A 7 -7.266 9.297 -17.046 1.00 14.04 C ATOM 0 H PHE A 7 -5.992 4.519 -12.166 1.00 40.12 H new ATOM 0 HA PHE A 7 -7.560 5.295 -14.557 1.00 31.34 H new ATOM 0 HB2 PHE A 7 -6.343 7.081 -12.947 1.00 60.41 H new ATOM 0 HB3 PHE A 7 -4.946 6.606 -13.893 1.00 60.41 H new ATOM 0 HD1 PHE A 7 -4.579 7.553 -16.006 1.00 31.40 H new ATOM 0 HD2 PHE A 7 -8.452 7.830 -14.255 1.00 33.53 H new ATOM 0 HE1 PHE A 7 -5.285 9.063 -17.811 1.00 23.02 H new ATOM 0 HE2 PHE A 7 -9.162 9.339 -16.058 1.00 65.20 H new ATOM 0 HZ PHE A 7 -7.576 9.963 -17.838 1.00 14.04 H new ATOM 126 N ALA A 8 -5.056 3.387 -14.189 1.00 75.41 N ATOM 127 CA ALA A 8 -4.125 2.481 -14.850 1.00 20.10 C ATOM 128 C ALA A 8 -4.860 1.513 -15.771 1.00 52.31 C ATOM 129 O ALA A 8 -4.305 1.040 -16.763 1.00 4.13 O ATOM 130 CB ALA A 8 -3.312 1.715 -13.817 1.00 64.33 C ATOM 0 H ALA A 8 -5.201 3.194 -13.198 1.00 75.41 H new ATOM 0 HA ALA A 8 -3.448 3.078 -15.461 1.00 20.10 H new ATOM 0 HB1 ALA A 8 -2.621 1.042 -14.324 1.00 64.33 H new ATOM 0 HB2 ALA A 8 -2.749 2.418 -13.203 1.00 64.33 H new ATOM 0 HB3 ALA A 8 -3.983 1.136 -13.183 1.00 64.33 H new ATOM 136 N LYS A 9 -6.113 1.222 -15.437 1.00 42.12 N ATOM 137 CA LYS A 9 -6.926 0.311 -16.234 1.00 44.02 C ATOM 138 C LYS A 9 -7.673 1.065 -17.329 1.00 40.14 C ATOM 139 O LYS A 9 -7.911 0.530 -18.413 1.00 22.14 O ATOM 140 CB LYS A 9 -7.922 -0.431 -15.340 1.00 63.24 C ATOM 141 CG LYS A 9 -8.812 0.491 -14.526 1.00 34.11 C ATOM 142 CD LYS A 9 -10.275 0.095 -14.638 1.00 12.23 C ATOM 143 CE LYS A 9 -10.522 -1.294 -14.069 1.00 11.54 C ATOM 144 NZ LYS A 9 -11.938 -1.475 -13.643 1.00 64.12 N ATOM 0 H LYS A 9 -6.588 1.604 -14.619 1.00 42.12 H new ATOM 0 HA LYS A 9 -6.261 -0.413 -16.705 1.00 44.02 H new ATOM 0 HB2 LYS A 9 -8.548 -1.071 -15.961 1.00 63.24 H new ATOM 0 HB3 LYS A 9 -7.372 -1.084 -14.662 1.00 63.24 H new ATOM 0 HG2 LYS A 9 -8.506 0.464 -13.480 1.00 34.11 H new ATOM 0 HG3 LYS A 9 -8.685 1.518 -14.869 1.00 34.11 H new ATOM 0 HD2 LYS A 9 -10.891 0.821 -14.108 1.00 12.23 H new ATOM 0 HD3 LYS A 9 -10.581 0.121 -15.684 1.00 12.23 H new ATOM 0 HE2 LYS A 9 -10.270 -2.044 -14.819 1.00 11.54 H new ATOM 0 HE3 LYS A 9 -9.862 -1.460 -13.217 1.00 11.54 H new ATOM 0 HZ1 LYS A 9 -12.066 -2.434 -13.261 1.00 64.12 H new ATOM 0 HZ2 LYS A 9 -12.172 -0.776 -12.909 1.00 64.12 H new ATOM 0 HZ3 LYS A 9 -12.566 -1.342 -14.461 1.00 64.12 H new ATOM 158 N ILE A 10 -8.039 2.309 -17.041 1.00 11.24 N ATOM 159 CA ILE A 10 -8.757 3.137 -18.002 1.00 61.53 C ATOM 160 C ILE A 10 -7.831 3.613 -19.116 1.00 41.52 C ATOM 161 O ILE A 10 -8.271 3.872 -20.237 1.00 63.52 O ATOM 162 CB ILE A 10 -9.398 4.361 -17.324 1.00 11.35 C ATOM 163 CG1 ILE A 10 -8.368 5.481 -17.165 1.00 1.33 C ATOM 164 CG2 ILE A 10 -9.980 3.974 -15.972 1.00 61.32 C ATOM 165 CD1 ILE A 10 -8.337 6.444 -18.331 1.00 61.33 C ATOM 0 H ILE A 10 -7.850 2.766 -16.149 1.00 11.24 H new ATOM 0 HA ILE A 10 -9.545 2.515 -18.428 1.00 61.53 H new ATOM 0 HB ILE A 10 -10.208 4.725 -17.956 1.00 11.35 H new ATOM 0 HG12 ILE A 10 -8.584 6.036 -16.252 1.00 1.33 H new ATOM 0 HG13 ILE A 10 -7.379 5.039 -17.043 1.00 1.33 H new ATOM 0 HG21 ILE A 10 -10.430 4.850 -15.505 1.00 61.32 H new ATOM 0 HG22 ILE A 10 -10.741 3.206 -16.110 1.00 61.32 H new ATOM 0 HG23 ILE A 10 -9.187 3.588 -15.331 1.00 61.32 H new ATOM 0 HD11 ILE A 10 -7.584 7.211 -18.150 1.00 61.33 H new ATOM 0 HD12 ILE A 10 -8.090 5.902 -19.244 1.00 61.33 H new ATOM 0 HD13 ILE A 10 -9.314 6.914 -18.441 1.00 61.33 H new ATOM 177 N THR A 11 -6.544 3.727 -18.801 1.00 14.21 N ATOM 178 CA THR A 11 -5.555 4.172 -19.774 1.00 53.24 C ATOM 179 C THR A 11 -5.049 3.006 -20.616 1.00 53.52 C ATOM 180 O THR A 11 -4.495 2.041 -20.090 1.00 12.21 O ATOM 181 CB THR A 11 -4.357 4.852 -19.087 1.00 4.44 C ATOM 182 OG1 THR A 11 -3.888 4.041 -18.004 1.00 65.32 O ATOM 183 CG2 THR A 11 -4.741 6.229 -18.565 1.00 72.23 C ATOM 0 H THR A 11 -6.163 3.517 -17.879 1.00 14.21 H new ATOM 0 HA THR A 11 -6.052 4.895 -20.421 1.00 53.24 H new ATOM 0 HB THR A 11 -3.563 4.969 -19.825 1.00 4.44 H new ATOM 0 HG1 THR A 11 -4.169 4.437 -17.153 1.00 65.32 H new ATOM 0 HG21 THR A 11 -3.878 6.689 -18.084 1.00 72.23 H new ATOM 0 HG22 THR A 11 -5.070 6.854 -19.395 1.00 72.23 H new ATOM 0 HG23 THR A 11 -5.550 6.131 -17.842 1.00 72.23 H new ATOM 191 N LYS A 12 -5.242 3.102 -21.927 1.00 74.04 N ATOM 192 CA LYS A 12 -4.804 2.056 -22.844 1.00 1.20 C ATOM 193 C LYS A 12 -3.819 2.609 -23.869 1.00 41.10 C ATOM 194 O LYS A 12 -3.577 1.994 -24.908 1.00 22.14 O ATOM 195 CB LYS A 12 -6.008 1.439 -23.559 1.00 63.32 C ATOM 196 CG LYS A 12 -6.966 2.467 -24.136 1.00 65.42 C ATOM 197 CD LYS A 12 -8.016 2.882 -23.120 1.00 72.21 C ATOM 198 CE LYS A 12 -9.279 3.388 -23.800 1.00 34.14 C ATOM 199 NZ LYS A 12 -9.806 4.618 -23.146 1.00 34.43 N ATOM 0 H LYS A 12 -5.699 3.894 -22.379 1.00 74.04 H new ATOM 0 HA LYS A 12 -4.301 1.284 -22.262 1.00 1.20 H new ATOM 0 HB2 LYS A 12 -5.652 0.795 -24.363 1.00 63.32 H new ATOM 0 HB3 LYS A 12 -6.549 0.803 -22.858 1.00 63.32 H new ATOM 0 HG2 LYS A 12 -6.407 3.344 -24.462 1.00 65.42 H new ATOM 0 HG3 LYS A 12 -7.455 2.055 -25.019 1.00 65.42 H new ATOM 0 HD2 LYS A 12 -8.260 2.034 -22.480 1.00 72.21 H new ATOM 0 HD3 LYS A 12 -7.611 3.662 -22.475 1.00 72.21 H new ATOM 0 HE2 LYS A 12 -9.068 3.596 -24.849 1.00 34.14 H new ATOM 0 HE3 LYS A 12 -10.041 2.609 -23.777 1.00 34.14 H new ATOM 0 HZ1 LYS A 12 -10.667 4.931 -23.638 1.00 34.43 H new ATOM 0 HZ2 LYS A 12 -10.031 4.413 -22.152 1.00 34.43 H new ATOM 0 HZ3 LYS A 12 -9.089 5.370 -23.191 1.00 34.43 H new ATOM 213 N LYS A 13 -3.252 3.773 -23.570 1.00 51.11 N ATOM 214 CA LYS A 13 -2.291 4.408 -24.464 1.00 2.44 C ATOM 215 C LYS A 13 -0.942 4.588 -23.773 1.00 75.34 C ATOM 216 O LYS A 13 -0.006 3.827 -24.014 1.00 2.31 O ATOM 217 CB LYS A 13 -2.820 5.765 -24.933 1.00 43.45 C ATOM 218 CG LYS A 13 -3.837 6.382 -23.989 1.00 3.13 C ATOM 219 CD LYS A 13 -3.893 7.893 -24.140 1.00 14.05 C ATOM 220 CE LYS A 13 -4.889 8.309 -25.211 1.00 54.21 C ATOM 221 NZ LYS A 13 -4.218 8.605 -26.507 1.00 53.41 N ATOM 0 H LYS A 13 -3.442 4.296 -22.715 1.00 51.11 H new ATOM 0 HA LYS A 13 -2.153 3.759 -25.329 1.00 2.44 H new ATOM 0 HB2 LYS A 13 -1.982 6.452 -25.049 1.00 43.45 H new ATOM 0 HB3 LYS A 13 -3.275 5.648 -25.917 1.00 43.45 H new ATOM 0 HG2 LYS A 13 -4.822 5.959 -24.187 1.00 3.13 H new ATOM 0 HG3 LYS A 13 -3.581 6.127 -22.960 1.00 3.13 H new ATOM 0 HD2 LYS A 13 -4.171 8.345 -23.188 1.00 14.05 H new ATOM 0 HD3 LYS A 13 -2.903 8.271 -24.395 1.00 14.05 H new ATOM 0 HE2 LYS A 13 -5.621 7.514 -25.354 1.00 54.21 H new ATOM 0 HE3 LYS A 13 -5.436 9.190 -24.876 1.00 54.21 H new ATOM 0 HZ1 LYS A 13 -4.931 8.885 -27.211 1.00 53.41 H new ATOM 0 HZ2 LYS A 13 -3.537 9.380 -26.376 1.00 53.41 H new ATOM 0 HZ3 LYS A 13 -3.717 7.757 -26.840 1.00 53.41 H new ATOM 235 N ASN A 14 -0.852 5.597 -22.914 1.00 15.42 N ATOM 236 CA ASN A 14 0.382 5.875 -22.188 1.00 15.41 C ATOM 237 C ASN A 14 0.905 4.617 -21.502 1.00 73.12 C ATOM 238 O ASN A 14 2.109 4.462 -21.302 1.00 11.22 O ATOM 239 CB ASN A 14 0.151 6.976 -21.151 1.00 14.33 C ATOM 240 CG ASN A 14 1.065 8.168 -21.360 1.00 15.33 C ATOM 241 OD1 ASN A 14 2.225 8.015 -21.740 1.00 4.50 O ATOM 242 ND2 ASN A 14 0.543 9.364 -21.111 1.00 2.11 N ATOM 0 H ASN A 14 -1.619 6.236 -22.703 1.00 15.42 H new ATOM 0 HA ASN A 14 1.129 6.213 -22.907 1.00 15.41 H new ATOM 0 HB2 ASN A 14 -0.887 7.305 -21.199 1.00 14.33 H new ATOM 0 HB3 ASN A 14 0.311 6.570 -20.152 1.00 14.33 H new ATOM 0 HD21 ASN A 14 1.110 10.203 -21.233 1.00 2.11 H new ATOM 0 HD22 ASN A 14 -0.424 9.443 -20.797 1.00 2.11 H new ATOM 249 N MET A 15 -0.009 3.721 -21.145 1.00 75.45 N ATOM 250 CA MET A 15 0.360 2.475 -20.484 1.00 30.41 C ATOM 251 C MET A 15 1.295 1.649 -21.362 1.00 75.15 C ATOM 252 O MET A 15 2.373 1.245 -20.929 1.00 43.43 O ATOM 253 CB MET A 15 -0.891 1.662 -20.145 1.00 70.31 C ATOM 254 CG MET A 15 -0.621 0.489 -19.216 1.00 2.52 C ATOM 255 SD MET A 15 -1.339 0.721 -17.578 1.00 50.43 S ATOM 256 CE MET A 15 0.136 0.756 -16.563 1.00 44.54 C ATOM 0 H MET A 15 -1.010 3.835 -21.302 1.00 75.45 H new ATOM 0 HA MET A 15 0.883 2.724 -19.561 1.00 30.41 H new ATOM 0 HB2 MET A 15 -1.627 2.319 -19.682 1.00 70.31 H new ATOM 0 HB3 MET A 15 -1.333 1.289 -21.069 1.00 70.31 H new ATOM 0 HG2 MET A 15 -1.024 -0.421 -19.660 1.00 2.52 H new ATOM 0 HG3 MET A 15 0.455 0.347 -19.120 1.00 2.52 H new ATOM 0 HE1 MET A 15 -0.144 0.894 -15.519 1.00 44.54 H new ATOM 0 HE2 MET A 15 0.676 -0.185 -16.673 1.00 44.54 H new ATOM 0 HE3 MET A 15 0.776 1.580 -16.879 1.00 44.54 H new ATOM 266 N ALA A 16 0.873 1.401 -22.598 1.00 53.42 N ATOM 267 CA ALA A 16 1.673 0.625 -23.537 1.00 50.44 C ATOM 268 C ALA A 16 2.833 1.451 -24.083 1.00 52.25 C ATOM 269 O ALA A 16 3.624 0.969 -24.894 1.00 64.40 O ATOM 270 CB ALA A 16 0.803 0.116 -24.677 1.00 31.11 C ATOM 0 H ALA A 16 -0.018 1.726 -22.972 1.00 53.42 H new ATOM 0 HA ALA A 16 2.089 -0.229 -23.002 1.00 50.44 H new ATOM 0 HB1 ALA A 16 1.414 -0.462 -25.371 1.00 31.11 H new ATOM 0 HB2 ALA A 16 0.012 -0.517 -24.276 1.00 31.11 H new ATOM 0 HB3 ALA A 16 0.360 0.962 -25.202 1.00 31.11 H new ATOM 276 N HIS A 17 2.928 2.699 -23.635 1.00 55.01 N ATOM 277 CA HIS A 17 3.992 3.592 -24.079 1.00 55.44 C ATOM 278 C HIS A 17 5.057 3.748 -22.998 1.00 51.34 C ATOM 279 O HIS A 17 6.176 4.182 -23.274 1.00 53.24 O ATOM 280 CB HIS A 17 3.417 4.961 -24.447 1.00 20.22 C ATOM 281 CG HIS A 17 3.529 5.286 -25.905 1.00 33.44 C ATOM 282 ND1 HIS A 17 4.734 5.348 -26.571 1.00 40.45 N ATOM 283 CD2 HIS A 17 2.576 5.565 -26.825 1.00 22.31 C ATOM 284 CE1 HIS A 17 4.518 5.654 -27.838 1.00 62.15 C ATOM 285 NE2 HIS A 17 3.217 5.790 -28.018 1.00 72.05 N ATOM 0 H HIS A 17 2.281 3.115 -22.965 1.00 55.01 H new ATOM 0 HA HIS A 17 4.457 3.152 -24.961 1.00 55.44 H new ATOM 0 HB2 HIS A 17 2.367 4.995 -24.155 1.00 20.22 H new ATOM 0 HB3 HIS A 17 3.933 5.729 -23.871 1.00 20.22 H new ATOM 0 HD2 HIS A 17 1.511 5.603 -26.653 1.00 22.31 H new ATOM 0 HE1 HIS A 17 5.277 5.773 -28.597 1.00 62.15 H new ATOM 0 HE2 HIS A 17 2.762 6.024 -28.900 1.00 72.05 H new ATOM 293 N ILE A 18 4.701 3.393 -21.769 1.00 24.54 N ATOM 294 CA ILE A 18 5.627 3.493 -20.647 1.00 61.12 C ATOM 295 C ILE A 18 6.944 2.788 -20.956 1.00 54.24 C ATOM 296 O ILE A 18 8.018 3.277 -20.608 1.00 2.44 O ATOM 297 CB ILE A 18 5.025 2.891 -19.364 1.00 74.21 C ATOM 298 CG1 ILE A 18 4.888 1.373 -19.502 1.00 52.22 C ATOM 299 CG2 ILE A 18 3.674 3.525 -19.065 1.00 63.20 C ATOM 300 CD1 ILE A 18 3.925 0.760 -18.509 1.00 44.30 C ATOM 0 H ILE A 18 3.778 3.034 -21.524 1.00 24.54 H new ATOM 0 HA ILE A 18 5.814 4.555 -20.487 1.00 61.12 H new ATOM 0 HB ILE A 18 5.696 3.102 -18.532 1.00 74.21 H new ATOM 0 HG12 ILE A 18 4.554 1.137 -20.512 1.00 52.22 H new ATOM 0 HG13 ILE A 18 5.869 0.915 -19.375 1.00 52.22 H new ATOM 0 HG21 ILE A 18 3.261 3.089 -18.155 1.00 63.20 H new ATOM 0 HG22 ILE A 18 3.798 4.599 -18.929 1.00 63.20 H new ATOM 0 HG23 ILE A 18 2.994 3.341 -19.897 1.00 63.20 H new ATOM 0 HD11 ILE A 18 3.878 -0.318 -18.665 1.00 44.30 H new ATOM 0 HD12 ILE A 18 4.268 0.965 -17.495 1.00 44.30 H new ATOM 0 HD13 ILE A 18 2.934 1.190 -18.650 1.00 44.30 H new ATOM 312 N ARG A 19 6.852 1.637 -21.615 1.00 10.34 N ATOM 313 CA ARG A 19 8.036 0.865 -21.972 1.00 11.11 C ATOM 314 C ARG A 19 7.782 0.027 -23.222 1.00 12.24 C ATOM 315 O ARG A 19 8.036 0.472 -24.341 1.00 55.11 O ATOM 316 CB ARG A 19 8.448 -0.043 -20.811 1.00 43.55 C ATOM 317 CG ARG A 19 9.827 0.271 -20.253 1.00 72.12 C ATOM 318 CD ARG A 19 10.779 -0.901 -20.430 1.00 62.31 C ATOM 319 NE ARG A 19 11.212 -1.051 -21.817 1.00 54.30 N ATOM 320 CZ ARG A 19 11.926 -2.081 -22.257 1.00 52.43 C ATOM 321 NH1 ARG A 19 12.285 -3.047 -21.424 1.00 3.13 N ATOM 322 NH2 ARG A 19 12.281 -2.146 -23.534 1.00 42.30 N ATOM 0 H ARG A 19 5.970 1.219 -21.912 1.00 10.34 H new ATOM 0 HA ARG A 19 8.845 1.564 -22.182 1.00 11.11 H new ATOM 0 HB2 ARG A 19 7.713 0.047 -20.012 1.00 43.55 H new ATOM 0 HB3 ARG A 19 8.428 -1.080 -21.147 1.00 43.55 H new ATOM 0 HG2 ARG A 19 10.232 1.150 -20.755 1.00 72.12 H new ATOM 0 HG3 ARG A 19 9.745 0.518 -19.195 1.00 72.12 H new ATOM 0 HD2 ARG A 19 11.651 -0.759 -19.792 1.00 62.31 H new ATOM 0 HD3 ARG A 19 10.290 -1.818 -20.102 1.00 62.31 H new ATOM 0 HE ARG A 19 10.952 -0.325 -22.484 1.00 54.30 H new ATOM 0 HH11 ARG A 19 12.013 -3.001 -20.442 1.00 3.13 H new ATOM 0 HH12 ARG A 19 12.833 -3.837 -21.765 1.00 3.13 H new ATOM 0 HH21 ARG A 19 12.006 -1.405 -24.178 1.00 42.30 H new ATOM 0 HH22 ARG A 19 12.829 -2.937 -23.871 1.00 42.30 H new TER 336 ARG A 19