USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 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 Set 1.1: A 20 ASN :FLIP amide:sc=-0.000949 X(o=-0.15,f=-0.15) USER MOD Set 1.2: A 21 ASN :FLIP amide:sc= -0.151 F(o=-1.9,f=-0.15) USER MOD Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0216) USER MOD Single : A 3 ASN : amide:sc= -0.0131 K(o=-0.013,f=-0.62) USER MOD Single : A 6 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0139) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.16) USER MOD Single : A 13 HIS : no HE2:sc= 0.577 K(o=0.58,f=-3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.0963 F(o=-0.77,f=-0.096) USER MOD Single : A 24 GLN : amide:sc= -0.368 X(o=-0.37,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.681 0.377 -0.066 1.00 43.31 N ATOM 2 CA GLY A 1 2.365 0.256 -1.340 1.00 62.33 C ATOM 3 C GLY A 1 1.943 -0.981 -2.109 1.00 42.42 C ATOM 4 O GLY A 1 2.779 -1.677 -2.687 1.00 20.12 O ATOM 0 H1 GLY A 1 2.064 1.190 0.458 1.00 43.31 H new ATOM 0 H2 GLY A 1 0.664 0.519 -0.230 1.00 43.31 H new ATOM 0 H3 GLY A 1 1.824 -0.491 0.489 1.00 43.31 H new ATOM 0 HA2 GLY A 1 2.163 1.141 -1.943 1.00 62.33 H new ATOM 0 HA3 GLY A 1 3.441 0.225 -1.170 1.00 62.33 H new ATOM 8 N LEU A 2 0.644 -1.256 -2.116 1.00 53.13 N ATOM 9 CA LEU A 2 0.112 -2.418 -2.819 1.00 33.41 C ATOM 10 C LEU A 2 0.145 -2.205 -4.329 1.00 4.52 C ATOM 11 O LEU A 2 -0.549 -1.338 -4.858 1.00 43.23 O ATOM 12 CB LEU A 2 -1.321 -2.702 -2.364 1.00 71.14 C ATOM 13 CG LEU A 2 -1.940 -4.006 -2.869 1.00 63.04 C ATOM 14 CD1 LEU A 2 -1.022 -5.182 -2.573 1.00 34.24 C ATOM 15 CD2 LEU A 2 -3.309 -4.224 -2.243 1.00 74.22 C ATOM 0 H LEU A 2 -0.061 -0.690 -1.643 1.00 53.13 H new ATOM 0 HA LEU A 2 0.740 -3.275 -2.578 1.00 33.41 H new ATOM 0 HB2 LEU A 2 -1.339 -2.713 -1.274 1.00 71.14 H new ATOM 0 HB3 LEU A 2 -1.954 -1.875 -2.685 1.00 71.14 H new ATOM 0 HG LEU A 2 -2.065 -3.932 -3.949 1.00 63.04 H new ATOM 0 HD11 LEU A 2 -1.479 -6.101 -2.939 1.00 34.24 H new ATOM 0 HD12 LEU A 2 -0.064 -5.030 -3.070 1.00 34.24 H new ATOM 0 HD13 LEU A 2 -0.865 -5.259 -1.497 1.00 34.24 H new ATOM 0 HD21 LEU A 2 -3.734 -5.157 -2.614 1.00 74.22 H new ATOM 0 HD22 LEU A 2 -3.209 -4.277 -1.159 1.00 74.22 H new ATOM 0 HD23 LEU A 2 -3.966 -3.395 -2.507 1.00 74.22 H new ATOM 27 N ASN A 3 0.956 -3.002 -5.016 1.00 61.43 N ATOM 28 CA ASN A 3 1.079 -2.901 -6.466 1.00 70.51 C ATOM 29 C ASN A 3 -0.293 -2.946 -7.133 1.00 23.24 C ATOM 30 O ASN A 3 -0.559 -2.204 -8.078 1.00 32.34 O ATOM 31 CB ASN A 3 1.957 -4.033 -7.004 1.00 41.03 C ATOM 32 CG ASN A 3 3.365 -3.989 -6.443 1.00 21.12 C ATOM 33 OD1 ASN A 3 3.897 -2.917 -6.153 1.00 34.21 O ATOM 34 ND2 ASN A 3 3.976 -5.158 -6.287 1.00 44.31 N ATOM 0 H ASN A 3 1.538 -3.725 -4.593 1.00 61.43 H new ATOM 0 HA ASN A 3 1.546 -1.944 -6.700 1.00 70.51 H new ATOM 0 HB2 ASN A 3 1.500 -4.992 -6.758 1.00 41.03 H new ATOM 0 HB3 ASN A 3 2.000 -3.970 -8.091 1.00 41.03 H new ATOM 0 HD21 ASN A 3 4.925 -5.192 -5.913 1.00 44.31 H new ATOM 0 HD22 ASN A 3 3.497 -6.022 -6.541 1.00 44.31 H new ATOM 41 N ALA A 4 -1.159 -3.821 -6.633 1.00 32.12 N ATOM 42 CA ALA A 4 -2.504 -3.961 -7.178 1.00 1.14 C ATOM 43 C ALA A 4 -3.279 -2.652 -7.069 1.00 31.33 C ATOM 44 O ALA A 4 -3.903 -2.207 -8.032 1.00 55.55 O ATOM 45 CB ALA A 4 -3.249 -5.079 -6.464 1.00 10.04 C ATOM 0 H ALA A 4 -0.953 -4.444 -5.852 1.00 32.12 H new ATOM 0 HA ALA A 4 -2.417 -4.215 -8.235 1.00 1.14 H new ATOM 0 HB1 ALA A 4 -4.252 -5.172 -6.881 1.00 10.04 H new ATOM 0 HB2 ALA A 4 -2.712 -6.018 -6.598 1.00 10.04 H new ATOM 0 HB3 ALA A 4 -3.318 -4.849 -5.401 1.00 10.04 H new ATOM 51 N LEU A 5 -3.236 -2.041 -5.890 1.00 71.01 N ATOM 52 CA LEU A 5 -3.935 -0.783 -5.655 1.00 14.51 C ATOM 53 C LEU A 5 -3.378 0.325 -6.543 1.00 64.23 C ATOM 54 O LEU A 5 -4.119 1.180 -7.027 1.00 41.34 O ATOM 55 CB LEU A 5 -3.819 -0.379 -4.184 1.00 34.00 C ATOM 56 CG LEU A 5 -4.699 -1.155 -3.204 1.00 32.44 C ATOM 57 CD1 LEU A 5 -4.329 -0.814 -1.769 1.00 14.34 C ATOM 58 CD2 LEU A 5 -6.170 -0.864 -3.461 1.00 54.30 C ATOM 0 H LEU A 5 -2.724 -2.397 -5.082 1.00 71.01 H new ATOM 0 HA LEU A 5 -4.986 -0.929 -5.904 1.00 14.51 H new ATOM 0 HB2 LEU A 5 -2.779 -0.494 -3.877 1.00 34.00 H new ATOM 0 HB3 LEU A 5 -4.061 0.680 -4.099 1.00 34.00 H new ATOM 0 HG LEU A 5 -4.528 -2.220 -3.358 1.00 32.44 H new ATOM 0 HD11 LEU A 5 -4.966 -1.376 -1.086 1.00 14.34 H new ATOM 0 HD12 LEU A 5 -3.286 -1.075 -1.590 1.00 14.34 H new ATOM 0 HD13 LEU A 5 -4.470 0.254 -1.601 1.00 14.34 H new ATOM 0 HD21 LEU A 5 -6.781 -1.425 -2.754 1.00 54.30 H new ATOM 0 HD22 LEU A 5 -6.357 0.202 -3.336 1.00 54.30 H new ATOM 0 HD23 LEU A 5 -6.427 -1.161 -4.478 1.00 54.30 H new ATOM 70 N LYS A 6 -2.066 0.302 -6.756 1.00 32.53 N ATOM 71 CA LYS A 6 -1.408 1.301 -7.589 1.00 23.42 C ATOM 72 C LYS A 6 -1.659 1.026 -9.068 1.00 45.42 C ATOM 73 O LYS A 6 -1.601 1.935 -9.897 1.00 71.33 O ATOM 74 CB LYS A 6 0.097 1.316 -7.310 1.00 70.30 C ATOM 75 CG LYS A 6 0.515 2.352 -6.281 1.00 35.42 C ATOM 76 CD LYS A 6 0.243 1.872 -4.865 1.00 21.22 C ATOM 77 CE LYS A 6 0.816 2.830 -3.832 1.00 51.30 C ATOM 78 NZ LYS A 6 0.127 4.151 -3.859 1.00 25.55 N ATOM 0 H LYS A 6 -1.438 -0.398 -6.363 1.00 32.53 H new ATOM 0 HA LYS A 6 -1.827 2.277 -7.343 1.00 23.42 H new ATOM 0 HB2 LYS A 6 0.404 0.329 -6.964 1.00 70.30 H new ATOM 0 HB3 LYS A 6 0.629 1.507 -8.242 1.00 70.30 H new ATOM 0 HG2 LYS A 6 1.577 2.571 -6.394 1.00 35.42 H new ATOM 0 HG3 LYS A 6 -0.023 3.283 -6.461 1.00 35.42 H new ATOM 0 HD2 LYS A 6 -0.832 1.772 -4.714 1.00 21.22 H new ATOM 0 HD3 LYS A 6 0.678 0.882 -4.725 1.00 21.22 H new ATOM 0 HE2 LYS A 6 0.722 2.392 -2.838 1.00 51.30 H new ATOM 0 HE3 LYS A 6 1.881 2.972 -4.019 1.00 51.30 H new ATOM 0 HZ1 LYS A 6 0.499 4.752 -3.097 1.00 25.55 H new ATOM 0 HZ2 LYS A 6 0.295 4.611 -4.776 1.00 25.55 H new ATOM 0 HZ3 LYS A 6 -0.895 4.012 -3.723 1.00 25.55 H new ATOM 92 N LYS A 7 -1.938 -0.231 -9.393 1.00 33.31 N ATOM 93 CA LYS A 7 -2.201 -0.626 -10.772 1.00 11.32 C ATOM 94 C LYS A 7 -3.666 -0.400 -11.133 1.00 1.24 C ATOM 95 O LYS A 7 -4.003 -0.187 -12.297 1.00 71.24 O ATOM 96 CB LYS A 7 -1.834 -2.096 -10.982 1.00 60.41 C ATOM 97 CG LYS A 7 -0.338 -2.358 -10.967 1.00 42.14 C ATOM 98 CD LYS A 7 0.239 -2.376 -12.373 1.00 50.00 C ATOM 99 CE LYS A 7 1.146 -3.578 -12.588 1.00 1.21 C ATOM 100 NZ LYS A 7 0.432 -4.699 -13.260 1.00 10.42 N ATOM 0 H LYS A 7 -1.988 -0.995 -8.719 1.00 33.31 H new ATOM 0 HA LYS A 7 -1.585 -0.007 -11.424 1.00 11.32 H new ATOM 0 HB2 LYS A 7 -2.307 -2.695 -10.203 1.00 60.41 H new ATOM 0 HB3 LYS A 7 -2.243 -2.431 -11.935 1.00 60.41 H new ATOM 0 HG2 LYS A 7 0.161 -1.589 -10.378 1.00 42.14 H new ATOM 0 HG3 LYS A 7 -0.140 -3.312 -10.479 1.00 42.14 H new ATOM 0 HD2 LYS A 7 -0.573 -2.397 -13.100 1.00 50.00 H new ATOM 0 HD3 LYS A 7 0.801 -1.459 -12.549 1.00 50.00 H new ATOM 0 HE2 LYS A 7 2.005 -3.282 -13.190 1.00 1.21 H new ATOM 0 HE3 LYS A 7 1.532 -3.918 -11.627 1.00 1.21 H new ATOM 0 HZ1 LYS A 7 1.084 -5.499 -13.388 1.00 10.42 H new ATOM 0 HZ2 LYS A 7 -0.373 -4.999 -12.674 1.00 10.42 H new ATOM 0 HZ3 LYS A 7 0.085 -4.383 -14.188 1.00 10.42 H new ATOM 114 N VAL A 8 -4.533 -0.446 -10.126 1.00 4.12 N ATOM 115 CA VAL A 8 -5.961 -0.244 -10.337 1.00 0.32 C ATOM 116 C VAL A 8 -6.354 1.208 -10.085 1.00 23.43 C ATOM 117 O VAL A 8 -7.364 1.687 -10.600 1.00 45.43 O ATOM 118 CB VAL A 8 -6.798 -1.157 -9.422 1.00 14.01 C ATOM 119 CG1 VAL A 8 -6.484 -2.620 -9.695 1.00 41.11 C ATOM 120 CG2 VAL A 8 -6.554 -0.815 -7.960 1.00 43.40 C ATOM 0 H VAL A 8 -4.271 -0.621 -9.156 1.00 4.12 H new ATOM 0 HA VAL A 8 -6.166 -0.498 -11.377 1.00 0.32 H new ATOM 0 HB VAL A 8 -7.853 -0.990 -9.639 1.00 14.01 H new ATOM 0 HG11 VAL A 8 -7.085 -3.250 -9.039 1.00 41.11 H new ATOM 0 HG12 VAL A 8 -6.715 -2.854 -10.734 1.00 41.11 H new ATOM 0 HG13 VAL A 8 -5.426 -2.806 -9.508 1.00 41.11 H new ATOM 0 HG21 VAL A 8 -7.154 -1.470 -7.328 1.00 43.40 H new ATOM 0 HG22 VAL A 8 -5.498 -0.952 -7.726 1.00 43.40 H new ATOM 0 HG23 VAL A 8 -6.835 0.222 -7.777 1.00 43.40 H new ATOM 130 N PHE A 9 -5.548 1.903 -9.288 1.00 74.14 N ATOM 131 CA PHE A 9 -5.812 3.301 -8.967 1.00 23.32 C ATOM 132 C PHE A 9 -5.844 4.153 -10.232 1.00 4.20 C ATOM 133 O PHE A 9 -6.802 4.886 -10.474 1.00 72.02 O ATOM 134 CB PHE A 9 -4.747 3.834 -8.006 1.00 14.14 C ATOM 135 CG PHE A 9 -4.826 5.318 -7.788 1.00 42.21 C ATOM 136 CD1 PHE A 9 -4.128 6.190 -8.608 1.00 65.34 C ATOM 137 CD2 PHE A 9 -5.598 5.842 -6.764 1.00 32.20 C ATOM 138 CE1 PHE A 9 -4.197 7.556 -8.410 1.00 34.32 C ATOM 139 CE2 PHE A 9 -5.672 7.207 -6.561 1.00 13.12 C ATOM 140 CZ PHE A 9 -4.972 8.065 -7.386 1.00 3.13 C ATOM 0 H PHE A 9 -4.708 1.521 -8.853 1.00 74.14 H new ATOM 0 HA PHE A 9 -6.789 3.360 -8.486 1.00 23.32 H new ATOM 0 HB2 PHE A 9 -4.849 3.328 -7.046 1.00 14.14 H new ATOM 0 HB3 PHE A 9 -3.760 3.584 -8.395 1.00 14.14 H new ATOM 0 HD1 PHE A 9 -3.523 5.797 -9.412 1.00 65.34 H new ATOM 0 HD2 PHE A 9 -6.149 5.176 -6.117 1.00 32.20 H new ATOM 0 HE1 PHE A 9 -3.646 8.224 -9.055 1.00 34.32 H new ATOM 0 HE2 PHE A 9 -6.277 7.602 -5.758 1.00 13.12 H new ATOM 0 HZ PHE A 9 -5.030 9.132 -7.231 1.00 3.13 H new ATOM 150 N GLN A 10 -4.789 4.051 -11.034 1.00 4.12 N ATOM 151 CA GLN A 10 -4.695 4.814 -12.273 1.00 71.52 C ATOM 152 C GLN A 10 -5.948 4.627 -13.123 1.00 1.12 C ATOM 153 O GLN A 10 -6.669 5.578 -13.425 1.00 74.24 O ATOM 154 CB GLN A 10 -3.459 4.388 -13.067 1.00 25.34 C ATOM 155 CG GLN A 10 -2.286 5.345 -12.926 1.00 52.22 C ATOM 156 CD GLN A 10 -2.581 6.717 -13.500 1.00 11.11 C ATOM 157 OE1 GLN A 10 -2.763 7.686 -12.761 1.00 64.45 O ATOM 158 NE2 GLN A 10 -2.630 6.807 -14.824 1.00 13.32 N ATOM 0 H GLN A 10 -3.988 3.448 -10.848 1.00 4.12 H new ATOM 0 HA GLN A 10 -4.606 5.869 -12.014 1.00 71.52 H new ATOM 0 HB2 GLN A 10 -3.150 3.396 -12.737 1.00 25.34 H new ATOM 0 HB3 GLN A 10 -3.725 4.305 -14.121 1.00 25.34 H new ATOM 0 HG2 GLN A 10 -2.027 5.444 -11.872 1.00 52.22 H new ATOM 0 HG3 GLN A 10 -1.416 4.924 -13.429 1.00 52.22 H new ATOM 0 HE21 GLN A 10 -2.473 5.978 -15.398 1.00 13.32 H new ATOM 0 HE22 GLN A 10 -2.825 7.705 -15.267 1.00 13.32 H new ATOM 167 N PRO A 11 -6.214 3.373 -13.518 1.00 13.40 N ATOM 168 CA PRO A 11 -7.381 3.033 -14.338 1.00 64.12 C ATOM 169 C PRO A 11 -8.690 3.174 -13.570 1.00 74.42 C ATOM 170 O PRO A 11 -8.690 3.443 -12.369 1.00 32.35 O ATOM 171 CB PRO A 11 -7.135 1.569 -14.713 1.00 53.34 C ATOM 172 CG PRO A 11 -6.263 1.041 -13.627 1.00 75.22 C ATOM 173 CD PRO A 11 -5.398 2.192 -13.194 1.00 62.51 C ATOM 0 HA PRO A 11 -7.484 3.696 -15.197 1.00 64.12 H new ATOM 0 HB2 PRO A 11 -8.071 1.014 -14.775 1.00 53.34 H new ATOM 0 HB3 PRO A 11 -6.650 1.486 -15.686 1.00 53.34 H new ATOM 0 HG2 PRO A 11 -6.859 0.666 -12.795 1.00 75.22 H new ATOM 0 HG3 PRO A 11 -5.656 0.209 -13.984 1.00 75.22 H new ATOM 0 HD2 PRO A 11 -5.167 2.143 -12.130 1.00 62.51 H new ATOM 0 HD3 PRO A 11 -4.447 2.202 -13.726 1.00 62.51 H new ATOM 181 N ILE A 12 -9.804 2.990 -14.271 1.00 34.53 N ATOM 182 CA ILE A 12 -11.121 3.095 -13.653 1.00 64.43 C ATOM 183 C ILE A 12 -11.541 1.769 -13.027 1.00 11.53 C ATOM 184 O ILE A 12 -12.682 1.611 -12.591 1.00 71.54 O ATOM 185 CB ILE A 12 -12.189 3.528 -14.675 1.00 5.43 C ATOM 186 CG1 ILE A 12 -11.638 4.629 -15.584 1.00 15.20 C ATOM 187 CG2 ILE A 12 -13.444 4.003 -13.959 1.00 11.42 C ATOM 188 CD1 ILE A 12 -11.245 4.137 -16.959 1.00 21.40 C ATOM 0 H ILE A 12 -9.821 2.768 -15.266 1.00 34.53 H new ATOM 0 HA ILE A 12 -11.045 3.854 -12.875 1.00 64.43 H new ATOM 0 HB ILE A 12 -12.450 2.669 -15.293 1.00 5.43 H new ATOM 0 HG12 ILE A 12 -12.389 5.412 -15.688 1.00 15.20 H new ATOM 0 HG13 ILE A 12 -10.769 5.082 -15.107 1.00 15.20 H new ATOM 0 HG21 ILE A 12 -14.190 4.306 -14.694 1.00 11.42 H new ATOM 0 HG22 ILE A 12 -13.844 3.193 -13.349 1.00 11.42 H new ATOM 0 HG23 ILE A 12 -13.199 4.851 -13.320 1.00 11.42 H new ATOM 0 HD11 ILE A 12 -10.863 4.971 -17.548 1.00 21.40 H new ATOM 0 HD12 ILE A 12 -10.472 3.375 -16.865 1.00 21.40 H new ATOM 0 HD13 ILE A 12 -12.117 3.711 -17.456 1.00 21.40 H new ATOM 200 N HIS A 13 -10.611 0.821 -12.982 1.00 73.54 N ATOM 201 CA HIS A 13 -10.885 -0.491 -12.406 1.00 63.32 C ATOM 202 C HIS A 13 -11.418 -0.359 -10.983 1.00 30.11 C ATOM 203 O HIS A 13 -12.293 -1.117 -10.566 1.00 12.32 O ATOM 204 CB HIS A 13 -9.618 -1.348 -12.411 1.00 51.22 C ATOM 205 CG HIS A 13 -9.889 -2.818 -12.314 1.00 43.33 C ATOM 206 ND1 HIS A 13 -10.991 -3.339 -11.671 1.00 31.22 N ATOM 207 CD2 HIS A 13 -9.193 -3.879 -12.786 1.00 12.12 C ATOM 208 CE1 HIS A 13 -10.961 -4.658 -11.749 1.00 11.40 C ATOM 209 NE2 HIS A 13 -9.880 -5.011 -12.421 1.00 52.41 N ATOM 0 H HIS A 13 -9.662 0.936 -13.337 1.00 73.54 H new ATOM 0 HA HIS A 13 -11.646 -0.977 -13.017 1.00 63.32 H new ATOM 0 HB2 HIS A 13 -9.059 -1.150 -13.325 1.00 51.22 H new ATOM 0 HB3 HIS A 13 -8.983 -1.048 -11.577 1.00 51.22 H new ATOM 0 HD1 HIS A 13 -11.716 -2.792 -11.207 1.00 31.22 H new ATOM 0 HD2 HIS A 13 -8.270 -3.842 -13.345 1.00 12.12 H new ATOM 0 HE1 HIS A 13 -11.695 -5.332 -11.334 1.00 11.40 H new ATOM 217 N GLU A 14 -10.884 0.608 -10.243 1.00 65.41 N ATOM 218 CA GLU A 14 -11.306 0.837 -8.866 1.00 65.32 C ATOM 219 C GLU A 14 -12.814 1.051 -8.788 1.00 53.11 C ATOM 220 O GLU A 14 -13.537 0.245 -8.203 1.00 1.24 O ATOM 221 CB GLU A 14 -10.576 2.048 -8.281 1.00 33.23 C ATOM 222 CG GLU A 14 -9.064 1.898 -8.262 1.00 74.53 C ATOM 223 CD GLU A 14 -8.489 1.959 -6.861 1.00 11.24 C ATOM 224 OE1 GLU A 14 -7.889 2.997 -6.511 1.00 50.45 O ATOM 225 OE2 GLU A 14 -8.638 0.970 -6.113 1.00 54.03 O ATOM 0 H GLU A 14 -10.159 1.245 -10.574 1.00 65.41 H new ATOM 0 HA GLU A 14 -11.052 -0.048 -8.282 1.00 65.32 H new ATOM 0 HB2 GLU A 14 -10.837 2.934 -8.860 1.00 33.23 H new ATOM 0 HB3 GLU A 14 -10.928 2.217 -7.264 1.00 33.23 H new ATOM 0 HG2 GLU A 14 -8.791 0.948 -8.721 1.00 74.53 H new ATOM 0 HG3 GLU A 14 -8.617 2.686 -8.869 1.00 74.53 H new ATOM 232 N ALA A 15 -13.282 2.144 -9.382 1.00 73.13 N ATOM 233 CA ALA A 15 -14.704 2.464 -9.382 1.00 13.32 C ATOM 234 C ALA A 15 -15.528 1.308 -9.938 1.00 62.21 C ATOM 235 O ALA A 15 -16.577 0.963 -9.394 1.00 20.52 O ATOM 236 CB ALA A 15 -14.960 3.731 -10.185 1.00 11.24 C ATOM 0 H ALA A 15 -12.697 2.823 -9.869 1.00 73.13 H new ATOM 0 HA ALA A 15 -15.013 2.632 -8.350 1.00 13.32 H new ATOM 0 HB1 ALA A 15 -16.026 3.958 -10.176 1.00 11.24 H new ATOM 0 HB2 ALA A 15 -14.409 4.560 -9.742 1.00 11.24 H new ATOM 0 HB3 ALA A 15 -14.629 3.583 -11.213 1.00 11.24 H new ATOM 242 N ILE A 16 -15.046 0.714 -11.025 1.00 35.11 N ATOM 243 CA ILE A 16 -15.739 -0.404 -11.654 1.00 23.01 C ATOM 244 C ILE A 16 -15.995 -1.526 -10.653 1.00 2.51 C ATOM 245 O ILE A 16 -17.142 -1.838 -10.333 1.00 10.40 O ATOM 246 CB ILE A 16 -14.937 -0.966 -12.843 1.00 1.41 C ATOM 247 CG1 ILE A 16 -14.853 0.072 -13.965 1.00 24.44 C ATOM 248 CG2 ILE A 16 -15.572 -2.252 -13.350 1.00 11.31 C ATOM 249 CD1 ILE A 16 -13.724 -0.183 -14.939 1.00 2.40 C ATOM 0 H ILE A 16 -14.179 0.988 -11.488 1.00 35.11 H new ATOM 0 HA ILE A 16 -16.692 -0.020 -12.017 1.00 23.01 H new ATOM 0 HB ILE A 16 -13.925 -1.192 -12.506 1.00 1.41 H new ATOM 0 HG12 ILE A 16 -15.797 0.084 -14.510 1.00 24.44 H new ATOM 0 HG13 ILE A 16 -14.727 1.061 -13.525 1.00 24.44 H new ATOM 0 HG21 ILE A 16 -14.994 -2.637 -14.190 1.00 11.31 H new ATOM 0 HG22 ILE A 16 -15.585 -2.992 -12.549 1.00 11.31 H new ATOM 0 HG23 ILE A 16 -16.593 -2.050 -13.674 1.00 11.31 H new ATOM 0 HD11 ILE A 16 -13.724 0.591 -15.707 1.00 2.40 H new ATOM 0 HD12 ILE A 16 -12.773 -0.165 -14.406 1.00 2.40 H new ATOM 0 HD13 ILE A 16 -13.860 -1.158 -15.406 1.00 2.40 H new ATOM 261 N LYS A 17 -14.918 -2.128 -10.160 1.00 12.15 N ATOM 262 CA LYS A 17 -15.024 -3.213 -9.192 1.00 31.33 C ATOM 263 C LYS A 17 -15.838 -2.781 -7.976 1.00 43.30 C ATOM 264 O LYS A 17 -16.521 -3.594 -7.352 1.00 52.24 O ATOM 265 CB LYS A 17 -13.631 -3.669 -8.751 1.00 12.33 C ATOM 266 CG LYS A 17 -13.651 -4.649 -7.590 1.00 43.34 C ATOM 267 CD LYS A 17 -13.252 -3.978 -6.287 1.00 2.41 C ATOM 268 CE LYS A 17 -11.805 -4.278 -5.926 1.00 10.54 C ATOM 269 NZ LYS A 17 -11.412 -3.642 -4.637 1.00 60.43 N ATOM 0 H LYS A 17 -13.961 -1.883 -10.415 1.00 12.15 H new ATOM 0 HA LYS A 17 -15.537 -4.046 -9.673 1.00 31.33 H new ATOM 0 HB2 LYS A 17 -13.124 -4.132 -9.598 1.00 12.33 H new ATOM 0 HB3 LYS A 17 -13.044 -2.795 -8.468 1.00 12.33 H new ATOM 0 HG2 LYS A 17 -14.649 -5.075 -7.490 1.00 43.34 H new ATOM 0 HG3 LYS A 17 -12.971 -5.475 -7.798 1.00 43.34 H new ATOM 0 HD2 LYS A 17 -13.390 -2.900 -6.374 1.00 2.41 H new ATOM 0 HD3 LYS A 17 -13.907 -4.320 -5.485 1.00 2.41 H new ATOM 0 HE2 LYS A 17 -11.664 -5.357 -5.857 1.00 10.54 H new ATOM 0 HE3 LYS A 17 -11.151 -3.921 -6.721 1.00 10.54 H new ATOM 0 HZ1 LYS A 17 -10.419 -3.870 -4.426 1.00 60.43 H new ATOM 0 HZ2 LYS A 17 -11.522 -2.611 -4.711 1.00 60.43 H new ATOM 0 HZ3 LYS A 17 -12.020 -4.001 -3.873 1.00 60.43 H new ATOM 283 N LEU A 18 -15.761 -1.496 -7.645 1.00 60.52 N ATOM 284 CA LEU A 18 -16.492 -0.955 -6.505 1.00 21.35 C ATOM 285 C LEU A 18 -17.995 -1.146 -6.681 1.00 1.31 C ATOM 286 O LEU A 18 -18.631 -1.876 -5.921 1.00 32.41 O ATOM 287 CB LEU A 18 -16.172 0.530 -6.327 1.00 22.12 C ATOM 288 CG LEU A 18 -16.329 1.086 -4.911 1.00 32.30 C ATOM 289 CD1 LEU A 18 -17.780 1.001 -4.462 1.00 61.05 C ATOM 290 CD2 LEU A 18 -15.425 0.339 -3.941 1.00 62.03 C ATOM 0 H LEU A 18 -15.200 -0.810 -8.150 1.00 60.52 H new ATOM 0 HA LEU A 18 -16.178 -1.497 -5.613 1.00 21.35 H new ATOM 0 HB2 LEU A 18 -15.145 0.701 -6.651 1.00 22.12 H new ATOM 0 HB3 LEU A 18 -16.817 1.102 -6.994 1.00 22.12 H new ATOM 0 HG LEU A 18 -16.033 2.135 -4.919 1.00 32.30 H new ATOM 0 HD11 LEU A 18 -17.872 1.401 -3.452 1.00 61.05 H new ATOM 0 HD12 LEU A 18 -18.405 1.581 -5.141 1.00 61.05 H new ATOM 0 HD13 LEU A 18 -18.103 -0.040 -4.471 1.00 61.05 H new ATOM 0 HD21 LEU A 18 -15.550 0.748 -2.938 1.00 62.03 H new ATOM 0 HD22 LEU A 18 -15.690 -0.718 -3.937 1.00 62.03 H new ATOM 0 HD23 LEU A 18 -14.386 0.451 -4.252 1.00 62.03 H new ATOM 302 N ILE A 19 -18.555 -0.486 -7.689 1.00 14.33 N ATOM 303 CA ILE A 19 -19.983 -0.585 -7.966 1.00 61.25 C ATOM 304 C ILE A 19 -20.385 -2.025 -8.267 1.00 73.11 C ATOM 305 O ILE A 19 -21.449 -2.483 -7.851 1.00 5.32 O ATOM 306 CB ILE A 19 -20.389 0.308 -9.154 1.00 20.14 C ATOM 307 CG1 ILE A 19 -21.883 0.157 -9.446 1.00 32.20 C ATOM 308 CG2 ILE A 19 -19.565 -0.040 -10.384 1.00 51.13 C ATOM 309 CD1 ILE A 19 -22.440 1.252 -10.329 1.00 30.33 C ATOM 0 H ILE A 19 -18.042 0.123 -8.327 1.00 14.33 H new ATOM 0 HA ILE A 19 -20.503 -0.244 -7.071 1.00 61.25 H new ATOM 0 HB ILE A 19 -20.193 1.348 -8.892 1.00 20.14 H new ATOM 0 HG12 ILE A 19 -22.056 -0.807 -9.924 1.00 32.20 H new ATOM 0 HG13 ILE A 19 -22.430 0.148 -8.503 1.00 32.20 H new ATOM 0 HG21 ILE A 19 -19.864 0.599 -11.215 1.00 51.13 H new ATOM 0 HG22 ILE A 19 -18.508 0.114 -10.169 1.00 51.13 H new ATOM 0 HG23 ILE A 19 -19.733 -1.083 -10.651 1.00 51.13 H new ATOM 0 HD11 ILE A 19 -23.504 1.081 -10.494 1.00 30.33 H new ATOM 0 HD12 ILE A 19 -22.299 2.218 -9.844 1.00 30.33 H new ATOM 0 HD13 ILE A 19 -21.919 1.248 -11.286 1.00 30.33 H new ATOM 321 N ASN A 20 -19.526 -2.735 -8.992 1.00 13.23 N ATOM 322 CA ASN A 20 -19.792 -4.124 -9.347 1.00 65.12 C ATOM 323 C ASN A 20 -19.985 -4.978 -8.098 1.00 1.03 C ATOM 324 O ASN A 20 -20.875 -5.825 -8.045 1.00 30.44 O ATOM 325 CB ASN A 20 -18.644 -4.685 -10.189 1.00 43.12 C ATOM 326 CG ASN A 20 -18.637 -6.201 -10.221 1.00 71.01 C ATOM 327 OD1 ASN A 20 -19.757 -6.789 -10.627 1.00 52.32 O flip ATOM 328 ND2 ASN A 20 -17.637 -6.836 -9.885 1.00 3.14 N flip ATOM 0 H ASN A 20 -18.641 -2.371 -9.345 1.00 13.23 H new ATOM 0 HA ASN A 20 -20.712 -4.154 -9.931 1.00 65.12 H new ATOM 0 HB2 ASN A 20 -18.724 -4.303 -11.207 1.00 43.12 H new ATOM 0 HB3 ASN A 20 -17.695 -4.328 -9.788 1.00 43.12 H new ATOM 0 HD21 ASN A 20 -16.798 -6.342 -9.580 1.00 3.14 H new ATOM 0 HD22 ASN A 20 -17.647 -7.856 -9.912 1.00 3.14 H new ATOM 335 N ASN A 21 -19.145 -4.747 -7.094 1.00 63.21 N ATOM 336 CA ASN A 21 -19.223 -5.495 -5.845 1.00 21.15 C ATOM 337 C ASN A 21 -20.263 -4.885 -4.910 1.00 34.41 C ATOM 338 O ASN A 21 -20.746 -5.543 -3.988 1.00 35.14 O ATOM 339 CB ASN A 21 -17.857 -5.523 -5.156 1.00 42.12 C ATOM 340 CG ASN A 21 -16.894 -6.487 -5.822 1.00 24.05 C ATOM 341 OD1 ASN A 21 -16.725 -6.346 -7.131 1.00 62.44 O flip ATOM 342 ND2 ASN A 21 -16.308 -7.348 -5.165 1.00 55.42 N flip ATOM 0 H ASN A 21 -18.403 -4.048 -7.121 1.00 63.21 H new ATOM 0 HA ASN A 21 -19.525 -6.516 -6.080 1.00 21.15 H new ATOM 0 HB2 ASN A 21 -17.428 -4.521 -5.165 1.00 42.12 H new ATOM 0 HB3 ASN A 21 -17.986 -5.806 -4.111 1.00 42.12 H new ATOM 0 HD21 ASN A 21 -16.468 -7.420 -4.160 1.00 55.42 H new ATOM 0 HD22 ASN A 21 -15.662 -7.989 -5.626 1.00 55.42 H new ATOM 349 N HIS A 22 -20.605 -3.624 -5.155 1.00 63.33 N ATOM 350 CA HIS A 22 -21.589 -2.926 -4.337 1.00 11.44 C ATOM 351 C HIS A 22 -23.007 -3.326 -4.732 1.00 32.31 C ATOM 352 O HIS A 22 -23.878 -3.489 -3.877 1.00 54.04 O ATOM 353 CB HIS A 22 -21.417 -1.413 -4.475 1.00 1.33 C ATOM 354 CG HIS A 22 -22.555 -0.626 -3.901 1.00 43.51 C ATOM 355 ND1 HIS A 22 -23.788 -0.366 -4.393 1.00 14.54 N flip ATOM 356 CD2 HIS A 22 -22.492 0.003 -2.676 1.00 54.45 C flip ATOM 357 CE1 HIS A 22 -24.443 0.407 -3.465 1.00 72.31 C flip ATOM 358 NE2 HIS A 22 -23.639 0.615 -2.438 1.00 62.45 N flip ATOM 0 H HIS A 22 -20.215 -3.065 -5.914 1.00 63.33 H new ATOM 0 HA HIS A 22 -21.427 -3.210 -3.297 1.00 11.44 H new ATOM 0 HB2 HIS A 22 -20.493 -1.114 -3.980 1.00 1.33 H new ATOM 0 HB3 HIS A 22 -21.309 -1.163 -5.530 1.00 1.33 H new ATOM 0 HD2 HIS A 22 -21.639 -0.003 -2.014 1.00 54.45 H new ATOM 0 HE1 HIS A 22 -25.451 0.783 -3.560 1.00 72.31 H new ATOM 0 HE2 HIS A 22 -23.865 1.156 -1.603 1.00 62.45 H new ATOM 366 N VAL A 23 -23.232 -3.483 -6.033 1.00 21.13 N ATOM 367 CA VAL A 23 -24.544 -3.865 -6.541 1.00 41.13 C ATOM 368 C VAL A 23 -25.039 -5.145 -5.878 1.00 72.11 C ATOM 369 O VAL A 23 -26.214 -5.260 -5.529 1.00 4.12 O ATOM 370 CB VAL A 23 -24.517 -4.068 -8.068 1.00 2.11 C ATOM 371 CG1 VAL A 23 -25.854 -4.599 -8.560 1.00 15.01 C ATOM 372 CG2 VAL A 23 -24.159 -2.768 -8.772 1.00 5.35 C ATOM 0 H VAL A 23 -22.523 -3.351 -6.754 1.00 21.13 H new ATOM 0 HA VAL A 23 -25.226 -3.049 -6.302 1.00 41.13 H new ATOM 0 HB VAL A 23 -23.751 -4.806 -8.305 1.00 2.11 H new ATOM 0 HG11 VAL A 23 -25.816 -4.736 -9.641 1.00 15.01 H new ATOM 0 HG12 VAL A 23 -26.065 -5.555 -8.080 1.00 15.01 H new ATOM 0 HG13 VAL A 23 -26.642 -3.887 -8.312 1.00 15.01 H new ATOM 0 HG21 VAL A 23 -24.145 -2.930 -9.850 1.00 5.35 H new ATOM 0 HG22 VAL A 23 -24.900 -2.007 -8.529 1.00 5.35 H new ATOM 0 HG23 VAL A 23 -23.175 -2.435 -8.442 1.00 5.35 H new ATOM 382 N GLN A 24 -24.135 -6.105 -5.708 1.00 13.44 N ATOM 383 CA GLN A 24 -24.481 -7.377 -5.086 1.00 31.41 C ATOM 384 C GLN A 24 -24.429 -7.273 -3.565 1.00 43.43 C ATOM 385 O GLN A 24 -24.365 -8.283 -2.865 1.00 35.44 O ATOM 386 CB GLN A 24 -23.533 -8.478 -5.566 1.00 53.21 C ATOM 387 CG GLN A 24 -22.155 -8.415 -4.928 1.00 41.41 C ATOM 388 CD GLN A 24 -21.072 -8.986 -5.821 1.00 64.33 C ATOM 389 OE1 GLN A 24 -20.440 -9.989 -5.487 1.00 1.14 O ATOM 390 NE2 GLN A 24 -20.851 -8.350 -6.966 1.00 21.31 N ATOM 0 H GLN A 24 -23.159 -6.026 -5.992 1.00 13.44 H new ATOM 0 HA GLN A 24 -25.500 -7.630 -5.379 1.00 31.41 H new ATOM 0 HB2 GLN A 24 -23.979 -9.449 -5.352 1.00 53.21 H new ATOM 0 HB3 GLN A 24 -23.427 -8.408 -6.649 1.00 53.21 H new ATOM 0 HG2 GLN A 24 -21.916 -7.378 -4.691 1.00 41.41 H new ATOM 0 HG3 GLN A 24 -22.170 -8.963 -3.986 1.00 41.41 H new ATOM 0 HE21 GLN A 24 -21.398 -7.522 -7.203 1.00 21.31 H new ATOM 0 HE22 GLN A 24 -20.134 -8.689 -7.608 1.00 21.31 H new TER 399 GLN A 24