USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 206 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc=-0.00558 K(o=-0.0056,f=-1.1) USER MOD Single : A 6 LYS NZ :NH3+ -148:sc= -0.179 (180deg=-0.757) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 13 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.51) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.174 K(o=-0.17,f=-1.7!) USER MOD Single : A 21 ASN : amide:sc= 0.657 K(o=0.66,f=-0.0026) USER MOD Single : A 22 HIS : no HD1:sc= -0.193 X(o=-0.19,f=-0.0024) USER MOD Single : A 24 GLN : amide:sc= -0.411 X(o=-0.41,f=-0.084) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.203 0.735 0.277 1.00 25.04 N ATOM 2 CA GLY A 1 1.874 0.708 -1.009 1.00 73.45 C ATOM 3 C GLY A 1 1.599 -0.569 -1.779 1.00 52.13 C ATOM 4 O GLY A 1 2.522 -1.210 -2.283 1.00 21.44 O ATOM 0 H1 GLY A 1 1.422 1.627 0.764 1.00 25.04 H new ATOM 0 H2 GLY A 1 0.175 0.662 0.134 1.00 25.04 H new ATOM 0 H3 GLY A 1 1.530 -0.065 0.856 1.00 25.04 H new ATOM 0 HA2 GLY A 1 1.551 1.563 -1.602 1.00 73.45 H new ATOM 0 HA3 GLY A 1 2.948 0.813 -0.857 1.00 73.45 H new ATOM 8 N LEU A 2 0.327 -0.940 -1.871 1.00 33.33 N ATOM 9 CA LEU A 2 -0.068 -2.150 -2.584 1.00 22.43 C ATOM 10 C LEU A 2 -0.015 -1.935 -4.093 1.00 25.02 C ATOM 11 O LEU A 2 -0.778 -1.143 -4.644 1.00 21.31 O ATOM 12 CB LEU A 2 -1.477 -2.575 -2.167 1.00 50.01 C ATOM 13 CG LEU A 2 -1.949 -3.934 -2.684 1.00 62.51 C ATOM 14 CD1 LEU A 2 -0.930 -5.014 -2.353 1.00 35.33 C ATOM 15 CD2 LEU A 2 -3.309 -4.285 -2.099 1.00 54.54 C ATOM 0 H LEU A 2 -0.449 -0.420 -1.461 1.00 33.33 H new ATOM 0 HA LEU A 2 0.635 -2.941 -2.323 1.00 22.43 H new ATOM 0 HB2 LEU A 2 -1.524 -2.587 -1.078 1.00 50.01 H new ATOM 0 HB3 LEU A 2 -2.180 -1.815 -2.508 1.00 50.01 H new ATOM 0 HG LEU A 2 -2.047 -3.874 -3.768 1.00 62.51 H new ATOM 0 HD11 LEU A 2 -1.283 -5.975 -2.729 1.00 35.33 H new ATOM 0 HD12 LEU A 2 0.024 -4.770 -2.820 1.00 35.33 H new ATOM 0 HD13 LEU A 2 -0.800 -5.073 -1.272 1.00 35.33 H new ATOM 0 HD21 LEU A 2 -3.629 -5.256 -2.478 1.00 54.54 H new ATOM 0 HD22 LEU A 2 -3.238 -4.326 -1.012 1.00 54.54 H new ATOM 0 HD23 LEU A 2 -4.036 -3.526 -2.387 1.00 54.54 H new ATOM 27 N ASN A 3 0.891 -2.647 -4.755 1.00 63.14 N ATOM 28 CA ASN A 3 1.043 -2.535 -6.202 1.00 20.15 C ATOM 29 C ASN A 3 -0.298 -2.723 -6.905 1.00 45.13 C ATOM 30 O ASN A 3 -0.569 -2.090 -7.925 1.00 43.11 O ATOM 31 CB ASN A 3 2.049 -3.569 -6.711 1.00 73.34 C ATOM 32 CG ASN A 3 3.447 -3.329 -6.176 1.00 30.04 C ATOM 33 OD1 ASN A 3 3.759 -2.242 -5.688 1.00 72.34 O ATOM 34 ND2 ASN A 3 4.297 -4.346 -6.264 1.00 11.51 N ATOM 0 H ASN A 3 1.531 -3.307 -4.313 1.00 63.14 H new ATOM 0 HA ASN A 3 1.414 -1.535 -6.428 1.00 20.15 H new ATOM 0 HB2 ASN A 3 1.719 -4.566 -6.421 1.00 73.34 H new ATOM 0 HB3 ASN A 3 2.071 -3.545 -7.801 1.00 73.34 H new ATOM 0 HD21 ASN A 3 5.252 -4.244 -5.920 1.00 11.51 H new ATOM 0 HD22 ASN A 3 3.995 -5.229 -6.676 1.00 11.51 H new ATOM 41 N ALA A 4 -1.132 -3.597 -6.353 1.00 13.13 N ATOM 42 CA ALA A 4 -2.445 -3.866 -6.925 1.00 74.43 C ATOM 43 C ALA A 4 -3.352 -2.645 -6.819 1.00 43.43 C ATOM 44 O ALA A 4 -4.011 -2.262 -7.787 1.00 2.20 O ATOM 45 CB ALA A 4 -3.086 -5.062 -6.237 1.00 31.51 C ATOM 0 H ALA A 4 -0.922 -4.131 -5.510 1.00 13.13 H new ATOM 0 HA ALA A 4 -2.312 -4.096 -7.982 1.00 74.43 H new ATOM 0 HB1 ALA A 4 -4.066 -5.251 -6.675 1.00 31.51 H new ATOM 0 HB2 ALA A 4 -2.454 -5.940 -6.370 1.00 31.51 H new ATOM 0 HB3 ALA A 4 -3.198 -4.853 -5.173 1.00 31.51 H new ATOM 51 N LEU A 5 -3.381 -2.036 -5.639 1.00 31.43 N ATOM 52 CA LEU A 5 -4.208 -0.857 -5.406 1.00 21.21 C ATOM 53 C LEU A 5 -3.778 0.296 -6.307 1.00 74.35 C ATOM 54 O LEU A 5 -4.614 1.018 -6.850 1.00 52.54 O ATOM 55 CB LEU A 5 -4.122 -0.432 -3.939 1.00 54.30 C ATOM 56 CG LEU A 5 -4.897 -1.296 -2.943 1.00 40.23 C ATOM 57 CD1 LEU A 5 -4.462 -0.988 -1.519 1.00 34.23 C ATOM 58 CD2 LEU A 5 -6.395 -1.082 -3.104 1.00 10.21 C ATOM 0 H LEU A 5 -2.841 -2.339 -4.828 1.00 31.43 H new ATOM 0 HA LEU A 5 -5.240 -1.114 -5.644 1.00 21.21 H new ATOM 0 HB2 LEU A 5 -3.073 -0.426 -3.644 1.00 54.30 H new ATOM 0 HB3 LEU A 5 -4.482 0.593 -3.857 1.00 54.30 H new ATOM 0 HG LEU A 5 -4.676 -2.343 -3.150 1.00 40.23 H new ATOM 0 HD11 LEU A 5 -5.024 -1.612 -0.824 1.00 34.23 H new ATOM 0 HD12 LEU A 5 -3.397 -1.193 -1.411 1.00 34.23 H new ATOM 0 HD13 LEU A 5 -4.653 0.062 -1.299 1.00 34.23 H new ATOM 0 HD21 LEU A 5 -6.931 -1.705 -2.387 1.00 10.21 H new ATOM 0 HD22 LEU A 5 -6.634 -0.034 -2.924 1.00 10.21 H new ATOM 0 HD23 LEU A 5 -6.695 -1.354 -4.116 1.00 10.21 H new ATOM 70 N LYS A 6 -2.469 0.461 -6.465 1.00 34.14 N ATOM 71 CA LYS A 6 -1.927 1.523 -7.303 1.00 51.33 C ATOM 72 C LYS A 6 -2.076 1.179 -8.782 1.00 12.02 C ATOM 73 O LYS A 6 -2.177 2.066 -9.629 1.00 54.25 O ATOM 74 CB LYS A 6 -0.452 1.761 -6.970 1.00 54.44 C ATOM 75 CG LYS A 6 -0.234 2.809 -5.893 1.00 23.14 C ATOM 76 CD LYS A 6 -0.756 2.340 -4.545 1.00 53.10 C ATOM 77 CE LYS A 6 -2.130 2.920 -4.248 1.00 15.24 C ATOM 78 NZ LYS A 6 -2.102 4.408 -4.183 1.00 74.30 N ATOM 0 H LYS A 6 -1.763 -0.128 -6.023 1.00 34.14 H new ATOM 0 HA LYS A 6 -2.490 2.434 -7.101 1.00 51.33 H new ATOM 0 HB2 LYS A 6 -0.005 0.821 -6.647 1.00 54.44 H new ATOM 0 HB3 LYS A 6 0.071 2.068 -7.875 1.00 54.44 H new ATOM 0 HG2 LYS A 6 0.829 3.035 -5.814 1.00 23.14 H new ATOM 0 HG3 LYS A 6 -0.736 3.734 -6.177 1.00 23.14 H new ATOM 0 HD2 LYS A 6 -0.809 1.251 -4.533 1.00 53.10 H new ATOM 0 HD3 LYS A 6 -0.058 2.634 -3.761 1.00 53.10 H new ATOM 0 HE2 LYS A 6 -2.832 2.603 -5.019 1.00 15.24 H new ATOM 0 HE3 LYS A 6 -2.495 2.522 -3.301 1.00 15.24 H new ATOM 0 HZ1 LYS A 6 -2.811 4.739 -3.498 1.00 74.30 H new ATOM 0 HZ2 LYS A 6 -1.158 4.725 -3.884 1.00 74.30 H new ATOM 0 HZ3 LYS A 6 -2.318 4.801 -5.122 1.00 74.30 H new ATOM 92 N LYS A 7 -2.091 -0.115 -9.085 1.00 4.42 N ATOM 93 CA LYS A 7 -2.230 -0.577 -10.460 1.00 73.15 C ATOM 94 C LYS A 7 -3.683 -0.494 -10.917 1.00 73.44 C ATOM 95 O LYS A 7 -3.963 -0.333 -12.105 1.00 63.34 O ATOM 96 CB LYS A 7 -1.725 -2.016 -10.590 1.00 42.24 C ATOM 97 CG LYS A 7 -0.225 -2.116 -10.810 1.00 33.11 C ATOM 98 CD LYS A 7 0.168 -1.644 -12.200 1.00 13.13 C ATOM 99 CE LYS A 7 1.679 -1.583 -12.361 1.00 71.01 C ATOM 100 NZ LYS A 7 2.256 -2.916 -12.691 1.00 55.33 N ATOM 0 H LYS A 7 -2.008 -0.862 -8.396 1.00 4.42 H new ATOM 0 HA LYS A 7 -1.629 0.071 -11.097 1.00 73.15 H new ATOM 0 HB2 LYS A 7 -1.989 -2.568 -9.688 1.00 42.24 H new ATOM 0 HB3 LYS A 7 -2.239 -2.499 -11.421 1.00 42.24 H new ATOM 0 HG2 LYS A 7 0.294 -1.517 -10.061 1.00 33.11 H new ATOM 0 HG3 LYS A 7 0.096 -3.148 -10.671 1.00 33.11 H new ATOM 0 HD2 LYS A 7 -0.252 -2.318 -12.947 1.00 13.13 H new ATOM 0 HD3 LYS A 7 -0.259 -0.658 -12.385 1.00 13.13 H new ATOM 0 HE2 LYS A 7 1.932 -0.873 -13.148 1.00 71.01 H new ATOM 0 HE3 LYS A 7 2.128 -1.211 -11.440 1.00 71.01 H new ATOM 0 HZ1 LYS A 7 3.288 -2.832 -12.793 1.00 55.33 H new ATOM 0 HZ2 LYS A 7 2.037 -3.588 -11.928 1.00 55.33 H new ATOM 0 HZ3 LYS A 7 1.847 -3.260 -13.583 1.00 55.33 H new ATOM 114 N VAL A 8 -4.605 -0.604 -9.966 1.00 73.41 N ATOM 115 CA VAL A 8 -6.030 -0.539 -10.271 1.00 24.33 C ATOM 116 C VAL A 8 -6.573 0.869 -10.059 1.00 11.21 C ATOM 117 O VAL A 8 -7.575 1.257 -10.661 1.00 64.11 O ATOM 118 CB VAL A 8 -6.835 -1.524 -9.403 1.00 22.44 C ATOM 119 CG1 VAL A 8 -6.322 -2.944 -9.591 1.00 32.24 C ATOM 120 CG2 VAL A 8 -6.774 -1.116 -7.938 1.00 61.35 C ATOM 0 H VAL A 8 -4.391 -0.739 -8.978 1.00 73.41 H new ATOM 0 HA VAL A 8 -6.143 -0.815 -11.320 1.00 24.33 H new ATOM 0 HB VAL A 8 -7.877 -1.494 -9.722 1.00 22.44 H new ATOM 0 HG11 VAL A 8 -6.903 -3.626 -8.970 1.00 32.24 H new ATOM 0 HG12 VAL A 8 -6.423 -3.232 -10.638 1.00 32.24 H new ATOM 0 HG13 VAL A 8 -5.273 -2.993 -9.300 1.00 32.24 H new ATOM 0 HG21 VAL A 8 -7.348 -1.823 -7.339 1.00 61.35 H new ATOM 0 HG22 VAL A 8 -5.737 -1.116 -7.603 1.00 61.35 H new ATOM 0 HG23 VAL A 8 -7.193 -0.117 -7.821 1.00 61.35 H new ATOM 130 N PHE A 9 -5.906 1.632 -9.199 1.00 62.13 N ATOM 131 CA PHE A 9 -6.322 2.999 -8.907 1.00 60.40 C ATOM 132 C PHE A 9 -6.328 3.848 -10.175 1.00 14.14 C ATOM 133 O PHE A 9 -7.322 4.503 -10.490 1.00 23.52 O ATOM 134 CB PHE A 9 -5.394 3.625 -7.864 1.00 44.05 C ATOM 135 CG PHE A 9 -5.635 5.092 -7.651 1.00 35.13 C ATOM 136 CD1 PHE A 9 -4.989 6.035 -8.433 1.00 54.35 C ATOM 137 CD2 PHE A 9 -6.509 5.527 -6.668 1.00 12.54 C ATOM 138 CE1 PHE A 9 -5.210 7.386 -8.238 1.00 63.42 C ATOM 139 CE2 PHE A 9 -6.734 6.877 -6.468 1.00 62.30 C ATOM 140 CZ PHE A 9 -6.084 7.807 -7.255 1.00 62.12 C ATOM 0 H PHE A 9 -5.075 1.327 -8.692 1.00 62.13 H new ATOM 0 HA PHE A 9 -7.336 2.967 -8.508 1.00 60.40 H new ATOM 0 HB2 PHE A 9 -5.521 3.103 -6.916 1.00 44.05 H new ATOM 0 HB3 PHE A 9 -4.360 3.476 -8.174 1.00 44.05 H new ATOM 0 HD1 PHE A 9 -4.305 5.712 -9.204 1.00 54.35 H new ATOM 0 HD2 PHE A 9 -7.021 4.803 -6.051 1.00 12.54 H new ATOM 0 HE1 PHE A 9 -4.699 8.111 -8.854 1.00 63.42 H new ATOM 0 HE2 PHE A 9 -7.417 7.203 -5.698 1.00 62.30 H new ATOM 0 HZ PHE A 9 -6.259 8.862 -7.102 1.00 62.12 H new ATOM 150 N GLN A 10 -5.212 3.832 -10.896 1.00 73.12 N ATOM 151 CA GLN A 10 -5.089 4.602 -12.128 1.00 62.44 C ATOM 152 C GLN A 10 -6.253 4.312 -13.070 1.00 13.51 C ATOM 153 O GLN A 10 -7.023 5.201 -13.435 1.00 72.03 O ATOM 154 CB GLN A 10 -3.764 4.282 -12.824 1.00 11.15 C ATOM 155 CG GLN A 10 -2.685 5.325 -12.585 1.00 3.51 C ATOM 156 CD GLN A 10 -1.372 4.971 -13.255 1.00 50.13 C ATOM 157 OE1 GLN A 10 -0.876 3.852 -13.122 1.00 3.11 O ATOM 158 NE2 GLN A 10 -0.802 5.925 -13.982 1.00 63.00 N ATOM 0 H GLN A 10 -4.381 3.295 -10.649 1.00 73.12 H new ATOM 0 HA GLN A 10 -5.110 5.660 -11.868 1.00 62.44 H new ATOM 0 HB2 GLN A 10 -3.405 3.313 -12.476 1.00 11.15 H new ATOM 0 HB3 GLN A 10 -3.939 4.191 -13.896 1.00 11.15 H new ATOM 0 HG2 GLN A 10 -3.029 6.290 -12.957 1.00 3.51 H new ATOM 0 HG3 GLN A 10 -2.523 5.436 -11.513 1.00 3.51 H new ATOM 0 HE21 GLN A 10 -1.248 6.838 -14.065 1.00 63.00 H new ATOM 0 HE22 GLN A 10 0.082 5.744 -14.457 1.00 63.00 H new ATOM 167 N PRO A 11 -6.387 3.040 -13.473 1.00 41.34 N ATOM 168 CA PRO A 11 -7.455 2.605 -14.378 1.00 34.35 C ATOM 169 C PRO A 11 -8.828 2.641 -13.713 1.00 45.15 C ATOM 170 O PRO A 11 -8.933 2.726 -12.490 1.00 1.54 O ATOM 171 CB PRO A 11 -7.065 1.165 -14.720 1.00 71.30 C ATOM 172 CG PRO A 11 -6.240 0.711 -13.566 1.00 10.15 C ATOM 173 CD PRO A 11 -5.506 1.929 -13.077 1.00 45.15 C ATOM 0 HA PRO A 11 -7.543 3.256 -15.248 1.00 34.35 H new ATOM 0 HB2 PRO A 11 -7.946 0.536 -14.848 1.00 71.30 H new ATOM 0 HB3 PRO A 11 -6.502 1.118 -15.652 1.00 71.30 H new ATOM 0 HG2 PRO A 11 -6.867 0.291 -12.779 1.00 10.15 H new ATOM 0 HG3 PRO A 11 -5.542 -0.070 -13.868 1.00 10.15 H new ATOM 0 HD2 PRO A 11 -5.355 1.901 -11.998 1.00 45.15 H new ATOM 0 HD3 PRO A 11 -4.520 2.015 -13.535 1.00 45.15 H new ATOM 181 N ILE A 12 -9.876 2.575 -14.528 1.00 4.45 N ATOM 182 CA ILE A 12 -11.241 2.599 -14.018 1.00 1.33 C ATOM 183 C ILE A 12 -11.661 1.225 -13.508 1.00 13.14 C ATOM 184 O ILE A 12 -12.772 1.050 -13.006 1.00 55.32 O ATOM 185 CB ILE A 12 -12.237 3.060 -15.098 1.00 12.41 C ATOM 186 CG1 ILE A 12 -11.682 4.271 -15.851 1.00 52.01 C ATOM 187 CG2 ILE A 12 -13.583 3.391 -14.470 1.00 50.44 C ATOM 188 CD1 ILE A 12 -11.363 5.447 -14.954 1.00 74.42 C ATOM 0 H ILE A 12 -9.806 2.505 -15.543 1.00 4.45 H new ATOM 0 HA ILE A 12 -11.257 3.311 -13.193 1.00 1.33 H new ATOM 0 HB ILE A 12 -12.380 2.247 -15.810 1.00 12.41 H new ATOM 0 HG12 ILE A 12 -10.778 3.975 -16.383 1.00 52.01 H new ATOM 0 HG13 ILE A 12 -12.406 4.584 -16.603 1.00 52.01 H new ATOM 0 HG21 ILE A 12 -14.277 3.715 -15.246 1.00 50.44 H new ATOM 0 HG22 ILE A 12 -13.981 2.505 -13.975 1.00 50.44 H new ATOM 0 HG23 ILE A 12 -13.457 4.190 -13.739 1.00 50.44 H new ATOM 0 HD11 ILE A 12 -10.974 6.269 -15.556 1.00 74.42 H new ATOM 0 HD12 ILE A 12 -12.269 5.770 -14.441 1.00 74.42 H new ATOM 0 HD13 ILE A 12 -10.616 5.151 -14.218 1.00 74.42 H new ATOM 200 N HIS A 13 -10.765 0.252 -13.637 1.00 40.12 N ATOM 201 CA HIS A 13 -11.042 -1.107 -13.187 1.00 21.42 C ATOM 202 C HIS A 13 -11.461 -1.119 -11.720 1.00 4.03 C ATOM 203 O HIS A 13 -12.424 -1.786 -11.346 1.00 35.14 O ATOM 204 CB HIS A 13 -9.812 -1.993 -13.385 1.00 63.42 C ATOM 205 CG HIS A 13 -9.260 -1.950 -14.777 1.00 12.30 C ATOM 206 ND1 HIS A 13 -10.005 -1.560 -15.870 1.00 35.41 N ATOM 207 CD2 HIS A 13 -8.028 -2.248 -15.251 1.00 2.23 C ATOM 208 CE1 HIS A 13 -9.256 -1.623 -16.956 1.00 2.41 C ATOM 209 NE2 HIS A 13 -8.051 -2.037 -16.607 1.00 41.53 N ATOM 0 H HIS A 13 -9.841 0.379 -14.050 1.00 40.12 H new ATOM 0 HA HIS A 13 -11.864 -1.501 -13.785 1.00 21.42 H new ATOM 0 HB2 HIS A 13 -9.035 -1.684 -12.685 1.00 63.42 H new ATOM 0 HB3 HIS A 13 -10.072 -3.022 -13.138 1.00 63.42 H new ATOM 0 HD2 HIS A 13 -7.184 -2.589 -14.670 1.00 2.23 H new ATOM 0 HE1 HIS A 13 -9.574 -1.378 -17.958 1.00 2.41 H new ATOM 0 HE2 HIS A 13 -7.265 -2.177 -17.242 1.00 41.53 H new ATOM 217 N GLU A 14 -10.729 -0.377 -10.894 1.00 41.14 N ATOM 218 CA GLU A 14 -11.024 -0.304 -9.468 1.00 75.24 C ATOM 219 C GLU A 14 -12.470 0.125 -9.234 1.00 31.44 C ATOM 220 O GLU A 14 -13.183 -0.473 -8.428 1.00 22.12 O ATOM 221 CB GLU A 14 -10.072 0.674 -8.777 1.00 33.32 C ATOM 222 CG GLU A 14 -10.061 2.058 -9.403 1.00 64.13 C ATOM 223 CD GLU A 14 -10.983 3.028 -8.691 1.00 50.34 C ATOM 224 OE1 GLU A 14 -11.089 2.943 -7.450 1.00 23.01 O ATOM 225 OE2 GLU A 14 -11.599 3.872 -9.375 1.00 51.20 O ATOM 0 H GLU A 14 -9.928 0.182 -11.188 1.00 41.14 H new ATOM 0 HA GLU A 14 -10.884 -1.298 -9.042 1.00 75.24 H new ATOM 0 HB2 GLU A 14 -10.353 0.761 -7.728 1.00 33.32 H new ATOM 0 HB3 GLU A 14 -9.062 0.265 -8.803 1.00 33.32 H new ATOM 0 HG2 GLU A 14 -9.045 2.451 -9.388 1.00 64.13 H new ATOM 0 HG3 GLU A 14 -10.358 1.982 -10.449 1.00 64.13 H new ATOM 232 N ALA A 15 -12.895 1.165 -9.943 1.00 73.43 N ATOM 233 CA ALA A 15 -14.255 1.673 -9.814 1.00 12.00 C ATOM 234 C ALA A 15 -15.274 0.640 -10.282 1.00 74.14 C ATOM 235 O ALA A 15 -16.331 0.476 -9.672 1.00 54.43 O ATOM 236 CB ALA A 15 -14.412 2.966 -10.600 1.00 52.21 C ATOM 0 H ALA A 15 -12.317 1.672 -10.613 1.00 73.43 H new ATOM 0 HA ALA A 15 -14.442 1.877 -8.760 1.00 12.00 H new ATOM 0 HB1 ALA A 15 -15.433 3.334 -10.495 1.00 52.21 H new ATOM 0 HB2 ALA A 15 -13.716 3.712 -10.216 1.00 52.21 H new ATOM 0 HB3 ALA A 15 -14.200 2.780 -11.653 1.00 52.21 H new ATOM 242 N ILE A 16 -14.950 -0.054 -11.368 1.00 54.33 N ATOM 243 CA ILE A 16 -15.838 -1.071 -11.917 1.00 72.04 C ATOM 244 C ILE A 16 -16.100 -2.179 -10.902 1.00 45.43 C ATOM 245 O ILE A 16 -17.227 -2.363 -10.444 1.00 74.13 O ATOM 246 CB ILE A 16 -15.256 -1.693 -13.201 1.00 32.04 C ATOM 247 CG1 ILE A 16 -15.186 -0.646 -14.314 1.00 61.23 C ATOM 248 CG2 ILE A 16 -16.094 -2.885 -13.639 1.00 11.14 C ATOM 249 CD1 ILE A 16 -14.145 -0.954 -15.368 1.00 74.22 C ATOM 0 H ILE A 16 -14.079 0.070 -11.885 1.00 54.33 H new ATOM 0 HA ILE A 16 -16.777 -0.573 -12.158 1.00 72.04 H new ATOM 0 HB ILE A 16 -14.245 -2.042 -12.992 1.00 32.04 H new ATOM 0 HG12 ILE A 16 -16.163 -0.569 -14.791 1.00 61.23 H new ATOM 0 HG13 ILE A 16 -14.969 0.327 -13.873 1.00 61.23 H new ATOM 0 HG21 ILE A 16 -15.670 -3.314 -14.547 1.00 11.14 H new ATOM 0 HG22 ILE A 16 -16.097 -3.637 -12.850 1.00 11.14 H new ATOM 0 HG23 ILE A 16 -17.116 -2.559 -13.834 1.00 11.14 H new ATOM 0 HD11 ILE A 16 -14.151 -0.170 -16.125 1.00 74.22 H new ATOM 0 HD12 ILE A 16 -13.160 -1.002 -14.903 1.00 74.22 H new ATOM 0 HD13 ILE A 16 -14.373 -1.912 -15.836 1.00 74.22 H new ATOM 261 N LYS A 17 -15.049 -2.913 -10.553 1.00 21.11 N ATOM 262 CA LYS A 17 -15.162 -4.001 -9.589 1.00 72.41 C ATOM 263 C LYS A 17 -15.772 -3.508 -8.281 1.00 32.31 C ATOM 264 O LYS A 17 -16.622 -4.176 -7.690 1.00 11.12 O ATOM 265 CB LYS A 17 -13.788 -4.619 -9.322 1.00 44.13 C ATOM 266 CG LYS A 17 -13.792 -5.659 -8.215 1.00 55.23 C ATOM 267 CD LYS A 17 -13.249 -5.091 -6.915 1.00 24.52 C ATOM 268 CE LYS A 17 -11.746 -5.297 -6.803 1.00 3.54 C ATOM 269 NZ LYS A 17 -11.410 -6.601 -6.168 1.00 23.02 N ATOM 0 H LYS A 17 -14.109 -2.774 -10.924 1.00 21.11 H new ATOM 0 HA LYS A 17 -15.819 -4.761 -10.012 1.00 72.41 H new ATOM 0 HB2 LYS A 17 -13.422 -5.079 -10.240 1.00 44.13 H new ATOM 0 HB3 LYS A 17 -13.087 -3.826 -9.061 1.00 44.13 H new ATOM 0 HG2 LYS A 17 -14.808 -6.021 -8.059 1.00 55.23 H new ATOM 0 HG3 LYS A 17 -13.191 -6.516 -8.518 1.00 55.23 H new ATOM 0 HD2 LYS A 17 -13.477 -4.027 -6.858 1.00 24.52 H new ATOM 0 HD3 LYS A 17 -13.747 -5.569 -6.071 1.00 24.52 H new ATOM 0 HE2 LYS A 17 -11.298 -5.251 -7.796 1.00 3.54 H new ATOM 0 HE3 LYS A 17 -11.311 -4.486 -6.219 1.00 3.54 H new ATOM 0 HZ1 LYS A 17 -10.377 -6.703 -6.110 1.00 23.02 H new ATOM 0 HZ2 LYS A 17 -11.815 -6.636 -5.211 1.00 23.02 H new ATOM 0 HZ3 LYS A 17 -11.803 -7.377 -6.739 1.00 23.02 H new ATOM 283 N LEU A 18 -15.335 -2.336 -7.834 1.00 61.14 N ATOM 284 CA LEU A 18 -15.839 -1.752 -6.596 1.00 74.52 C ATOM 285 C LEU A 18 -17.360 -1.638 -6.628 1.00 32.50 C ATOM 286 O LEU A 18 -18.058 -2.294 -5.853 1.00 3.40 O ATOM 287 CB LEU A 18 -15.218 -0.373 -6.369 1.00 61.30 C ATOM 288 CG LEU A 18 -15.635 0.348 -5.087 1.00 30.11 C ATOM 289 CD1 LEU A 18 -16.964 1.061 -5.284 1.00 30.44 C ATOM 290 CD2 LEU A 18 -15.720 -0.633 -3.927 1.00 35.12 C ATOM 0 H LEU A 18 -14.632 -1.771 -8.311 1.00 61.14 H new ATOM 0 HA LEU A 18 -15.559 -2.409 -5.773 1.00 74.52 H new ATOM 0 HB2 LEU A 18 -14.133 -0.481 -6.365 1.00 61.30 H new ATOM 0 HB3 LEU A 18 -15.472 0.262 -7.218 1.00 61.30 H new ATOM 0 HG LEU A 18 -14.877 1.095 -4.850 1.00 30.11 H new ATOM 0 HD11 LEU A 18 -17.245 1.569 -4.361 1.00 30.44 H new ATOM 0 HD12 LEU A 18 -16.869 1.793 -6.086 1.00 30.44 H new ATOM 0 HD13 LEU A 18 -17.732 0.333 -5.546 1.00 30.44 H new ATOM 0 HD21 LEU A 18 -16.018 -0.102 -3.023 1.00 35.12 H new ATOM 0 HD22 LEU A 18 -16.457 -1.403 -4.155 1.00 35.12 H new ATOM 0 HD23 LEU A 18 -14.746 -1.097 -3.771 1.00 35.12 H new ATOM 302 N ILE A 19 -17.867 -0.805 -7.530 1.00 11.21 N ATOM 303 CA ILE A 19 -19.305 -0.608 -7.665 1.00 31.24 C ATOM 304 C ILE A 19 -20.007 -1.914 -8.022 1.00 14.24 C ATOM 305 O ILE A 19 -21.187 -2.097 -7.724 1.00 62.30 O ATOM 306 CB ILE A 19 -19.631 0.447 -8.738 1.00 41.10 C ATOM 307 CG1 ILE A 19 -18.956 1.777 -8.398 1.00 43.41 C ATOM 308 CG2 ILE A 19 -21.136 0.628 -8.863 1.00 73.34 C ATOM 309 CD1 ILE A 19 -18.915 2.748 -9.557 1.00 53.14 C ATOM 0 H ILE A 19 -17.303 -0.255 -8.179 1.00 11.21 H new ATOM 0 HA ILE A 19 -19.667 -0.255 -6.699 1.00 31.24 H new ATOM 0 HB ILE A 19 -19.246 0.100 -9.697 1.00 41.10 H new ATOM 0 HG12 ILE A 19 -19.484 2.241 -7.565 1.00 43.41 H new ATOM 0 HG13 ILE A 19 -17.938 1.583 -8.061 1.00 43.41 H new ATOM 0 HG21 ILE A 19 -21.350 1.377 -9.625 1.00 73.34 H new ATOM 0 HG22 ILE A 19 -21.594 -0.320 -9.146 1.00 73.34 H new ATOM 0 HG23 ILE A 19 -21.544 0.957 -7.907 1.00 73.34 H new ATOM 0 HD11 ILE A 19 -18.423 3.668 -9.243 1.00 53.14 H new ATOM 0 HD12 ILE A 19 -18.361 2.304 -10.384 1.00 53.14 H new ATOM 0 HD13 ILE A 19 -19.932 2.972 -9.880 1.00 53.14 H new ATOM 321 N ASN A 20 -19.273 -2.819 -8.660 1.00 61.01 N ATOM 322 CA ASN A 20 -19.825 -4.109 -9.057 1.00 30.32 C ATOM 323 C ASN A 20 -20.200 -4.940 -7.833 1.00 50.13 C ATOM 324 O ASN A 20 -21.291 -5.505 -7.765 1.00 3.24 O ATOM 325 CB ASN A 20 -18.819 -4.875 -9.918 1.00 64.00 C ATOM 326 CG ASN A 20 -19.009 -4.614 -11.400 1.00 21.03 C ATOM 327 OD1 ASN A 20 -19.771 -3.731 -11.793 1.00 11.21 O ATOM 328 ND2 ASN A 20 -18.315 -5.384 -12.230 1.00 1.12 N ATOM 0 H ASN A 20 -18.294 -2.683 -8.913 1.00 61.01 H new ATOM 0 HA ASN A 20 -20.727 -3.926 -9.641 1.00 30.32 H new ATOM 0 HB2 ASN A 20 -17.807 -4.591 -9.629 1.00 64.00 H new ATOM 0 HB3 ASN A 20 -18.918 -5.943 -9.724 1.00 64.00 H new ATOM 0 HD21 ASN A 20 -18.402 -5.255 -13.238 1.00 1.12 H new ATOM 0 HD22 ASN A 20 -17.695 -6.104 -11.859 1.00 1.12 H new ATOM 335 N ASN A 21 -19.288 -5.008 -6.869 1.00 62.41 N ATOM 336 CA ASN A 21 -19.522 -5.770 -5.648 1.00 14.24 C ATOM 337 C ASN A 21 -20.275 -4.931 -4.620 1.00 15.43 C ATOM 338 O ASN A 21 -20.854 -5.463 -3.672 1.00 13.42 O ATOM 339 CB ASN A 21 -18.195 -6.249 -5.057 1.00 44.33 C ATOM 340 CG ASN A 21 -17.535 -7.316 -5.909 1.00 44.21 C ATOM 341 OD1 ASN A 21 -17.521 -8.493 -5.549 1.00 3.25 O ATOM 342 ND2 ASN A 21 -16.983 -6.908 -7.046 1.00 52.31 N ATOM 0 H ASN A 21 -18.380 -4.545 -6.910 1.00 62.41 H new ATOM 0 HA ASN A 21 -20.132 -6.637 -5.902 1.00 14.24 H new ATOM 0 HB2 ASN A 21 -17.519 -5.400 -4.954 1.00 44.33 H new ATOM 0 HB3 ASN A 21 -18.367 -6.643 -4.055 1.00 44.33 H new ATOM 0 HD21 ASN A 21 -16.524 -7.581 -7.660 1.00 52.31 H new ATOM 0 HD22 ASN A 21 -17.018 -5.922 -7.305 1.00 52.31 H new ATOM 349 N HIS A 22 -20.264 -3.616 -4.815 1.00 11.35 N ATOM 350 CA HIS A 22 -20.947 -2.702 -3.905 1.00 70.23 C ATOM 351 C HIS A 22 -22.432 -2.610 -4.242 1.00 52.33 C ATOM 352 O HIS A 22 -23.274 -2.482 -3.353 1.00 73.33 O ATOM 353 CB HIS A 22 -20.310 -1.314 -3.970 1.00 10.21 C ATOM 354 CG HIS A 22 -20.926 -0.328 -3.025 1.00 44.14 C ATOM 355 ND1 HIS A 22 -20.361 0.006 -1.812 1.00 61.14 N ATOM 356 CD2 HIS A 22 -22.063 0.399 -3.122 1.00 50.50 C ATOM 357 CE1 HIS A 22 -21.125 0.895 -1.203 1.00 73.51 C ATOM 358 NE2 HIS A 22 -22.164 1.151 -1.977 1.00 75.20 N ATOM 0 H HIS A 22 -19.790 -3.159 -5.594 1.00 11.35 H new ATOM 0 HA HIS A 22 -20.846 -3.093 -2.892 1.00 70.23 H new ATOM 0 HB2 HIS A 22 -19.246 -1.401 -3.749 1.00 10.21 H new ATOM 0 HB3 HIS A 22 -20.394 -0.932 -4.987 1.00 10.21 H new ATOM 0 HD2 HIS A 22 -22.761 0.390 -3.946 1.00 50.50 H new ATOM 0 HE1 HIS A 22 -20.933 1.337 -0.237 1.00 73.51 H new ATOM 0 HE2 HIS A 22 -22.919 1.802 -1.760 1.00 75.20 H new ATOM 366 N VAL A 23 -22.747 -2.674 -5.532 1.00 44.23 N ATOM 367 CA VAL A 23 -24.130 -2.598 -5.987 1.00 1.42 C ATOM 368 C VAL A 23 -24.991 -3.655 -5.305 1.00 53.31 C ATOM 369 O VAL A 23 -26.202 -3.485 -5.162 1.00 43.43 O ATOM 370 CB VAL A 23 -24.230 -2.776 -7.513 1.00 63.14 C ATOM 371 CG1 VAL A 23 -23.870 -4.200 -7.909 1.00 73.13 C ATOM 372 CG2 VAL A 23 -25.624 -2.414 -8.002 1.00 33.14 C ATOM 0 H VAL A 23 -22.062 -2.778 -6.281 1.00 44.23 H new ATOM 0 HA VAL A 23 -24.497 -1.607 -5.720 1.00 1.42 H new ATOM 0 HB VAL A 23 -23.518 -2.101 -7.987 1.00 63.14 H new ATOM 0 HG11 VAL A 23 -23.946 -4.307 -8.991 1.00 73.13 H new ATOM 0 HG12 VAL A 23 -22.850 -4.418 -7.594 1.00 73.13 H new ATOM 0 HG13 VAL A 23 -24.556 -4.896 -7.426 1.00 73.13 H new ATOM 0 HG21 VAL A 23 -25.676 -2.546 -9.083 1.00 33.14 H new ATOM 0 HG22 VAL A 23 -26.358 -3.061 -7.522 1.00 33.14 H new ATOM 0 HG23 VAL A 23 -25.839 -1.375 -7.752 1.00 33.14 H new ATOM 382 N GLN A 24 -24.358 -4.746 -4.886 1.00 14.31 N ATOM 383 CA GLN A 24 -25.068 -5.831 -4.219 1.00 22.01 C ATOM 384 C GLN A 24 -24.789 -5.823 -2.720 1.00 25.54 C ATOM 385 O GLN A 24 -23.675 -5.525 -2.286 1.00 61.42 O ATOM 386 CB GLN A 24 -24.662 -7.178 -4.819 1.00 23.45 C ATOM 387 CG GLN A 24 -23.278 -7.642 -4.392 1.00 51.23 C ATOM 388 CD GLN A 24 -22.576 -8.449 -5.467 1.00 12.23 C ATOM 389 OE1 GLN A 24 -22.345 -9.648 -5.307 1.00 54.25 O ATOM 390 NE2 GLN A 24 -22.232 -7.794 -6.570 1.00 35.14 N ATOM 0 H GLN A 24 -23.356 -4.902 -4.996 1.00 14.31 H new ATOM 0 HA GLN A 24 -26.137 -5.681 -4.371 1.00 22.01 H new ATOM 0 HB2 GLN A 24 -25.394 -7.931 -4.529 1.00 23.45 H new ATOM 0 HB3 GLN A 24 -24.693 -7.106 -5.906 1.00 23.45 H new ATOM 0 HG2 GLN A 24 -22.670 -6.774 -4.139 1.00 51.23 H new ATOM 0 HG3 GLN A 24 -23.364 -8.245 -3.488 1.00 51.23 H new ATOM 0 HE21 GLN A 24 -22.443 -6.800 -6.660 1.00 35.14 H new ATOM 0 HE22 GLN A 24 -21.757 -8.285 -7.327 1.00 35.14 H new TER 399 GLN A 24