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 Set 1.1: A 1 GLY N :NH3+ 176:sc= 0 (180deg=-0.0201) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-1.3) 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=-0.32) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.331 K(o=-0.33,f=-1.4) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.763 K(o=-0.76,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.252 0.672 0.114 1.00 62.24 N ATOM 2 CA GLY A 1 1.976 0.528 -1.136 1.00 55.22 C ATOM 3 C GLY A 1 1.602 -0.738 -1.880 1.00 74.43 C ATOM 4 O GLY A 1 2.469 -1.436 -2.408 1.00 74.32 O ATOM 0 H1 GLY A 1 1.592 1.517 0.617 1.00 62.24 H new ATOM 0 H2 GLY A 1 0.236 0.772 -0.083 1.00 62.24 H new ATOM 0 H3 GLY A 1 1.409 -0.169 0.705 1.00 62.24 H new ATOM 0 HA2 GLY A 1 1.775 1.391 -1.770 1.00 55.22 H new ATOM 0 HA3 GLY A 1 3.047 0.524 -0.934 1.00 55.22 H new ATOM 8 N LEU A 2 0.308 -1.038 -1.922 1.00 22.11 N ATOM 9 CA LEU A 2 -0.179 -2.231 -2.606 1.00 32.14 C ATOM 10 C LEU A 2 -0.106 -2.059 -4.119 1.00 74.15 C ATOM 11 O LEU A 2 -0.803 -1.223 -4.693 1.00 50.01 O ATOM 12 CB LEU A 2 -1.618 -2.533 -2.184 1.00 13.32 C ATOM 13 CG LEU A 2 -2.195 -3.863 -2.668 1.00 60.34 C ATOM 14 CD1 LEU A 2 -1.264 -5.011 -2.309 1.00 51.01 C ATOM 15 CD2 LEU A 2 -3.579 -4.092 -2.078 1.00 3.42 C ATOM 0 H LEU A 2 -0.422 -0.472 -1.491 1.00 22.11 H new ATOM 0 HA LEU A 2 0.459 -3.068 -2.323 1.00 32.14 H new ATOM 0 HB2 LEU A 2 -1.668 -2.513 -1.095 1.00 13.32 H new ATOM 0 HB3 LEU A 2 -2.258 -1.729 -2.547 1.00 13.32 H new ATOM 0 HG LEU A 2 -2.288 -3.823 -3.753 1.00 60.34 H new ATOM 0 HD11 LEU A 2 -1.691 -5.950 -2.661 1.00 51.01 H new ATOM 0 HD12 LEU A 2 -0.294 -4.854 -2.781 1.00 51.01 H new ATOM 0 HD13 LEU A 2 -1.139 -5.053 -1.227 1.00 51.01 H new ATOM 0 HD21 LEU A 2 -3.973 -5.044 -2.434 1.00 3.42 H new ATOM 0 HD22 LEU A 2 -3.512 -4.111 -0.990 1.00 3.42 H new ATOM 0 HD23 LEU A 2 -4.244 -3.285 -2.387 1.00 3.42 H new ATOM 27 N ASN A 3 0.740 -2.858 -4.761 1.00 5.14 N ATOM 28 CA ASN A 3 0.903 -2.795 -6.209 1.00 20.14 C ATOM 29 C ASN A 3 -0.448 -2.886 -6.912 1.00 63.21 C ATOM 30 O ASN A 3 -0.709 -2.162 -7.872 1.00 61.54 O ATOM 31 CB ASN A 3 1.818 -3.923 -6.689 1.00 61.14 C ATOM 32 CG ASN A 3 3.259 -3.719 -6.264 1.00 65.31 C ATOM 33 OD1 ASN A 3 3.578 -2.773 -5.544 1.00 32.13 O ATOM 34 ND2 ASN A 3 4.139 -4.609 -6.710 1.00 1.32 N ATOM 0 H ASN A 3 1.324 -3.557 -4.301 1.00 5.14 H new ATOM 0 HA ASN A 3 1.358 -1.836 -6.458 1.00 20.14 H new ATOM 0 HB2 ASN A 3 1.457 -4.873 -6.295 1.00 61.14 H new ATOM 0 HB3 ASN A 3 1.769 -3.990 -7.776 1.00 61.14 H new ATOM 0 HD21 ASN A 3 5.124 -4.523 -6.457 1.00 1.32 H new ATOM 0 HD22 ASN A 3 3.830 -5.378 -7.305 1.00 1.32 H new ATOM 41 N ALA A 4 -1.303 -3.780 -6.426 1.00 64.43 N ATOM 42 CA ALA A 4 -2.627 -3.964 -7.006 1.00 71.52 C ATOM 43 C ALA A 4 -3.432 -2.670 -6.958 1.00 34.42 C ATOM 44 O ALA A 4 -4.039 -2.267 -7.951 1.00 70.00 O ATOM 45 CB ALA A 4 -3.370 -5.078 -6.283 1.00 1.04 C ATOM 0 H ALA A 4 -1.102 -4.388 -5.632 1.00 64.43 H new ATOM 0 HA ALA A 4 -2.503 -4.245 -8.052 1.00 71.52 H new ATOM 0 HB1 ALA A 4 -4.358 -5.204 -6.727 1.00 1.04 H new ATOM 0 HB2 ALA A 4 -2.809 -6.008 -6.374 1.00 1.04 H new ATOM 0 HB3 ALA A 4 -3.476 -4.820 -5.229 1.00 1.04 H new ATOM 51 N LEU A 5 -3.435 -2.024 -5.797 1.00 42.23 N ATOM 52 CA LEU A 5 -4.167 -0.775 -5.619 1.00 43.51 C ATOM 53 C LEU A 5 -3.603 0.320 -6.520 1.00 1.05 C ATOM 54 O LEU A 5 -4.345 1.149 -7.046 1.00 41.34 O ATOM 55 CB LEU A 5 -4.106 -0.329 -4.157 1.00 34.31 C ATOM 56 CG LEU A 5 -4.999 -1.100 -3.183 1.00 63.13 C ATOM 57 CD1 LEU A 5 -4.671 -0.724 -1.747 1.00 12.53 C ATOM 58 CD2 LEU A 5 -6.467 -0.838 -3.484 1.00 12.11 C ATOM 0 H LEU A 5 -2.939 -2.344 -4.965 1.00 42.23 H new ATOM 0 HA LEU A 5 -5.207 -0.949 -5.897 1.00 43.51 H new ATOM 0 HB2 LEU A 5 -3.074 -0.411 -3.816 1.00 34.31 H new ATOM 0 HB3 LEU A 5 -4.375 0.726 -4.108 1.00 34.31 H new ATOM 0 HG LEU A 5 -4.808 -2.166 -3.310 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -5.316 -1.282 -1.068 1.00 12.53 H new ATOM 0 HD12 LEU A 5 -3.629 -0.964 -1.537 1.00 12.53 H new ATOM 0 HD13 LEU A 5 -4.833 0.344 -1.605 1.00 12.53 H new ATOM 0 HD21 LEU A 5 -7.087 -1.394 -2.781 1.00 12.11 H new ATOM 0 HD22 LEU A 5 -6.674 0.228 -3.386 1.00 12.11 H new ATOM 0 HD23 LEU A 5 -6.693 -1.159 -4.501 1.00 12.11 H new ATOM 70 N LYS A 6 -2.286 0.316 -6.694 1.00 23.54 N ATOM 71 CA LYS A 6 -1.621 1.305 -7.533 1.00 40.21 C ATOM 72 C LYS A 6 -1.810 0.980 -9.011 1.00 54.13 C ATOM 73 O LYS A 6 -1.706 1.857 -9.869 1.00 53.30 O ATOM 74 CB LYS A 6 -0.128 1.366 -7.201 1.00 14.44 C ATOM 75 CG LYS A 6 0.201 2.306 -6.053 1.00 61.52 C ATOM 76 CD LYS A 6 -0.204 1.713 -4.714 1.00 2.02 C ATOM 77 CE LYS A 6 0.005 2.705 -3.580 1.00 33.13 C ATOM 78 NZ LYS A 6 -0.919 2.447 -2.440 1.00 64.42 N ATOM 0 H LYS A 6 -1.657 -0.363 -6.264 1.00 23.54 H new ATOM 0 HA LYS A 6 -2.072 2.277 -7.332 1.00 40.21 H new ATOM 0 HB2 LYS A 6 0.222 0.364 -6.951 1.00 14.44 H new ATOM 0 HB3 LYS A 6 0.420 1.683 -8.088 1.00 14.44 H new ATOM 0 HG2 LYS A 6 1.270 2.518 -6.050 1.00 61.52 H new ATOM 0 HG3 LYS A 6 -0.312 3.256 -6.201 1.00 61.52 H new ATOM 0 HD2 LYS A 6 -1.252 1.414 -4.749 1.00 2.02 H new ATOM 0 HD3 LYS A 6 0.378 0.812 -4.523 1.00 2.02 H new ATOM 0 HE2 LYS A 6 1.036 2.647 -3.232 1.00 33.13 H new ATOM 0 HE3 LYS A 6 -0.150 3.718 -3.951 1.00 33.13 H new ATOM 0 HZ1 LYS A 6 -0.745 3.144 -1.688 1.00 64.42 H new ATOM 0 HZ2 LYS A 6 -1.903 2.527 -2.766 1.00 64.42 H new ATOM 0 HZ3 LYS A 6 -0.754 1.489 -2.069 1.00 64.42 H new ATOM 92 N LYS A 7 -2.090 -0.286 -9.303 1.00 14.41 N ATOM 93 CA LYS A 7 -2.297 -0.727 -10.677 1.00 54.11 C ATOM 94 C LYS A 7 -3.749 -0.524 -11.101 1.00 4.01 C ATOM 95 O LYS A 7 -4.039 -0.321 -12.280 1.00 1.31 O ATOM 96 CB LYS A 7 -1.913 -2.201 -10.824 1.00 53.14 C ATOM 97 CG LYS A 7 -0.414 -2.435 -10.890 1.00 70.15 C ATOM 98 CD LYS A 7 0.139 -2.123 -12.271 1.00 72.20 C ATOM 99 CE LYS A 7 1.652 -1.971 -12.244 1.00 51.40 C ATOM 100 NZ LYS A 7 2.166 -1.320 -13.481 1.00 51.00 N ATOM 0 H LYS A 7 -2.179 -1.025 -8.606 1.00 14.41 H new ATOM 0 HA LYS A 7 -1.660 -0.125 -11.325 1.00 54.11 H new ATOM 0 HB2 LYS A 7 -2.323 -2.760 -9.983 1.00 53.14 H new ATOM 0 HB3 LYS A 7 -2.375 -2.600 -11.727 1.00 53.14 H new ATOM 0 HG2 LYS A 7 0.085 -1.812 -10.148 1.00 70.15 H new ATOM 0 HG3 LYS A 7 -0.195 -3.472 -10.635 1.00 70.15 H new ATOM 0 HD2 LYS A 7 -0.135 -2.920 -12.963 1.00 72.20 H new ATOM 0 HD3 LYS A 7 -0.313 -1.205 -12.646 1.00 72.20 H new ATOM 0 HE2 LYS A 7 1.942 -1.380 -11.375 1.00 51.40 H new ATOM 0 HE3 LYS A 7 2.114 -2.952 -12.131 1.00 51.40 H new ATOM 0 HZ1 LYS A 7 3.201 -1.235 -13.424 1.00 51.00 H new ATOM 0 HZ2 LYS A 7 1.911 -1.897 -14.308 1.00 51.00 H new ATOM 0 HZ3 LYS A 7 1.745 -0.374 -13.576 1.00 51.00 H new ATOM 114 N VAL A 8 -4.657 -0.579 -10.132 1.00 23.13 N ATOM 115 CA VAL A 8 -6.078 -0.399 -10.404 1.00 44.23 C ATOM 116 C VAL A 8 -6.496 1.054 -10.204 1.00 24.42 C ATOM 117 O VAL A 8 -7.482 1.512 -10.781 1.00 3.42 O ATOM 118 CB VAL A 8 -6.941 -1.299 -9.501 1.00 71.32 C ATOM 119 CG1 VAL A 8 -6.691 -2.767 -9.814 1.00 42.31 C ATOM 120 CG2 VAL A 8 -6.665 -1.004 -8.035 1.00 11.23 C ATOM 0 H VAL A 8 -4.434 -0.747 -9.151 1.00 23.13 H new ATOM 0 HA VAL A 8 -6.239 -0.681 -11.445 1.00 44.23 H new ATOM 0 HB VAL A 8 -7.991 -1.083 -9.700 1.00 71.32 H new ATOM 0 HG11 VAL A 8 -7.310 -3.388 -9.166 1.00 42.31 H new ATOM 0 HG12 VAL A 8 -6.944 -2.965 -10.856 1.00 42.31 H new ATOM 0 HG13 VAL A 8 -5.640 -3.001 -9.645 1.00 42.31 H new ATOM 0 HG21 VAL A 8 -7.284 -1.649 -7.411 1.00 11.23 H new ATOM 0 HG22 VAL A 8 -5.613 -1.190 -7.818 1.00 11.23 H new ATOM 0 HG23 VAL A 8 -6.900 0.039 -7.823 1.00 11.23 H new ATOM 130 N PHE A 9 -5.739 1.773 -9.382 1.00 44.33 N ATOM 131 CA PHE A 9 -6.030 3.175 -9.105 1.00 34.13 C ATOM 132 C PHE A 9 -6.042 3.993 -10.392 1.00 54.34 C ATOM 133 O PHE A 9 -7.002 4.710 -10.675 1.00 74.52 O ATOM 134 CB PHE A 9 -4.999 3.749 -8.131 1.00 50.54 C ATOM 135 CG PHE A 9 -5.097 5.239 -7.965 1.00 21.04 C ATOM 136 CD1 PHE A 9 -4.346 6.089 -8.760 1.00 43.20 C ATOM 137 CD2 PHE A 9 -5.940 5.789 -7.013 1.00 35.11 C ATOM 138 CE1 PHE A 9 -4.433 7.460 -8.608 1.00 14.11 C ATOM 139 CE2 PHE A 9 -6.033 7.159 -6.857 1.00 3.14 C ATOM 140 CZ PHE A 9 -5.279 7.996 -7.656 1.00 22.20 C ATOM 0 H PHE A 9 -4.920 1.408 -8.896 1.00 44.33 H new ATOM 0 HA PHE A 9 -7.019 3.232 -8.651 1.00 34.13 H new ATOM 0 HB2 PHE A 9 -5.126 3.274 -7.158 1.00 50.54 H new ATOM 0 HB3 PHE A 9 -3.999 3.495 -8.482 1.00 50.54 H new ATOM 0 HD1 PHE A 9 -3.685 5.676 -9.507 1.00 43.20 H new ATOM 0 HD2 PHE A 9 -6.532 5.139 -6.385 1.00 35.11 H new ATOM 0 HE1 PHE A 9 -3.840 8.112 -9.233 1.00 14.11 H new ATOM 0 HE2 PHE A 9 -6.694 7.575 -6.111 1.00 3.14 H new ATOM 0 HZ PHE A 9 -5.350 9.067 -7.537 1.00 22.20 H new ATOM 150 N GLN A 10 -4.969 3.881 -11.168 1.00 3.23 N ATOM 151 CA GLN A 10 -4.855 4.612 -12.425 1.00 20.44 C ATOM 152 C GLN A 10 -6.087 4.391 -13.296 1.00 31.21 C ATOM 153 O GLN A 10 -6.811 5.326 -13.638 1.00 33.11 O ATOM 154 CB GLN A 10 -3.597 4.177 -13.179 1.00 54.23 C ATOM 155 CG GLN A 10 -2.435 5.146 -13.034 1.00 12.24 C ATOM 156 CD GLN A 10 -1.555 5.191 -14.267 1.00 3.12 C ATOM 157 OE1 GLN A 10 -1.417 4.198 -14.982 1.00 51.31 O ATOM 158 NE2 GLN A 10 -0.953 6.347 -14.523 1.00 25.42 N ATOM 0 H GLN A 10 -4.166 3.291 -10.949 1.00 3.23 H new ATOM 0 HA GLN A 10 -4.782 5.675 -12.194 1.00 20.44 H new ATOM 0 HB2 GLN A 10 -3.288 3.196 -12.818 1.00 54.23 H new ATOM 0 HB3 GLN A 10 -3.837 4.067 -14.236 1.00 54.23 H new ATOM 0 HG2 GLN A 10 -2.823 6.145 -12.832 1.00 12.24 H new ATOM 0 HG3 GLN A 10 -1.832 4.858 -12.173 1.00 12.24 H new ATOM 0 HE21 GLN A 10 -1.096 7.145 -13.903 1.00 25.42 H new ATOM 0 HE22 GLN A 10 -0.348 6.437 -15.339 1.00 25.42 H new ATOM 167 N PRO A 11 -6.332 3.125 -13.665 1.00 71.22 N ATOM 168 CA PRO A 11 -7.477 2.752 -14.501 1.00 62.44 C ATOM 169 C PRO A 11 -8.804 2.897 -13.766 1.00 13.44 C ATOM 170 O PRO A 11 -8.833 3.209 -12.575 1.00 14.43 O ATOM 171 CB PRO A 11 -7.209 1.282 -14.834 1.00 65.24 C ATOM 172 CG PRO A 11 -6.355 0.790 -13.717 1.00 32.23 C ATOM 173 CD PRO A 11 -5.511 1.960 -13.294 1.00 41.22 C ATOM 0 HA PRO A 11 -7.567 3.393 -15.378 1.00 62.44 H new ATOM 0 HB2 PRO A 11 -8.138 0.716 -14.901 1.00 65.24 H new ATOM 0 HB3 PRO A 11 -6.703 1.179 -15.794 1.00 65.24 H new ATOM 0 HG2 PRO A 11 -6.965 0.430 -12.889 1.00 32.23 H new ATOM 0 HG3 PRO A 11 -5.732 -0.044 -14.040 1.00 32.23 H new ATOM 0 HD2 PRO A 11 -5.303 1.939 -12.224 1.00 41.22 H new ATOM 0 HD3 PRO A 11 -4.549 1.967 -13.806 1.00 41.22 H new ATOM 181 N ILE A 12 -9.900 2.669 -14.481 1.00 53.32 N ATOM 182 CA ILE A 12 -11.231 2.774 -13.895 1.00 24.13 C ATOM 183 C ILE A 12 -11.640 1.467 -13.224 1.00 71.03 C ATOM 184 O ILE A 12 -12.783 1.309 -12.794 1.00 31.12 O ATOM 185 CB ILE A 12 -12.285 3.147 -14.953 1.00 41.15 C ATOM 186 CG1 ILE A 12 -11.733 4.214 -15.901 1.00 3.33 C ATOM 187 CG2 ILE A 12 -13.560 3.635 -14.282 1.00 41.42 C ATOM 188 CD1 ILE A 12 -11.296 5.480 -15.196 1.00 63.44 C ATOM 0 H ILE A 12 -9.893 2.410 -15.468 1.00 53.32 H new ATOM 0 HA ILE A 12 -11.185 3.565 -13.147 1.00 24.13 H new ATOM 0 HB ILE A 12 -12.523 2.258 -15.537 1.00 41.15 H new ATOM 0 HG12 ILE A 12 -10.885 3.800 -16.447 1.00 3.33 H new ATOM 0 HG13 ILE A 12 -12.496 4.463 -16.639 1.00 3.33 H new ATOM 0 HG21 ILE A 12 -14.295 3.895 -15.043 1.00 41.42 H new ATOM 0 HG22 ILE A 12 -13.961 2.847 -13.645 1.00 41.42 H new ATOM 0 HG23 ILE A 12 -13.339 4.514 -13.676 1.00 41.42 H new ATOM 0 HD11 ILE A 12 -10.916 6.192 -15.929 1.00 63.44 H new ATOM 0 HD12 ILE A 12 -12.146 5.917 -14.673 1.00 63.44 H new ATOM 0 HD13 ILE A 12 -10.511 5.244 -14.478 1.00 63.44 H new ATOM 200 N HIS A 13 -10.699 0.532 -13.137 1.00 42.43 N ATOM 201 CA HIS A 13 -10.961 -0.761 -12.516 1.00 62.24 C ATOM 202 C HIS A 13 -11.511 -0.585 -11.104 1.00 52.45 C ATOM 203 O HIS A 13 -12.388 -1.332 -10.673 1.00 32.12 O ATOM 204 CB HIS A 13 -9.683 -1.600 -12.477 1.00 0.20 C ATOM 205 CG HIS A 13 -9.406 -2.330 -13.755 1.00 51.00 C ATOM 206 ND1 HIS A 13 -9.767 -1.843 -14.994 1.00 1.25 N ATOM 207 CD2 HIS A 13 -8.798 -3.518 -13.982 1.00 43.42 C ATOM 208 CE1 HIS A 13 -9.394 -2.700 -15.927 1.00 52.00 C ATOM 209 NE2 HIS A 13 -8.803 -3.725 -15.340 1.00 12.23 N ATOM 0 H HIS A 13 -9.748 0.646 -13.489 1.00 42.43 H new ATOM 0 HA HIS A 13 -11.709 -1.279 -13.116 1.00 62.24 H new ATOM 0 HB2 HIS A 13 -8.838 -0.950 -12.249 1.00 0.20 H new ATOM 0 HB3 HIS A 13 -9.757 -2.323 -11.664 1.00 0.20 H new ATOM 0 HD2 HIS A 13 -8.386 -4.180 -13.235 1.00 43.42 H new ATOM 0 HE1 HIS A 13 -9.546 -2.583 -16.990 1.00 52.00 H new ATOM 0 HE2 HIS A 13 -8.414 -4.538 -15.817 1.00 12.23 H new ATOM 217 N GLU A 14 -10.989 0.408 -10.391 1.00 14.22 N ATOM 218 CA GLU A 14 -11.428 0.681 -9.027 1.00 74.32 C ATOM 219 C GLU A 14 -12.940 0.882 -8.972 1.00 50.33 C ATOM 220 O GLU A 14 -13.649 0.155 -8.277 1.00 41.13 O ATOM 221 CB GLU A 14 -10.717 1.919 -8.477 1.00 34.34 C ATOM 222 CG GLU A 14 -9.203 1.799 -8.472 1.00 23.11 C ATOM 223 CD GLU A 14 -8.600 2.074 -7.108 1.00 0.40 C ATOM 224 OE1 GLU A 14 -8.375 3.261 -6.788 1.00 70.51 O ATOM 225 OE2 GLU A 14 -8.353 1.105 -6.361 1.00 31.20 O ATOM 0 H GLU A 14 -10.263 1.036 -10.734 1.00 14.22 H new ATOM 0 HA GLU A 14 -11.171 -0.180 -8.410 1.00 74.32 H new ATOM 0 HB2 GLU A 14 -11.002 2.786 -9.073 1.00 34.34 H new ATOM 0 HB3 GLU A 14 -11.062 2.104 -7.460 1.00 34.34 H new ATOM 0 HG2 GLU A 14 -8.921 0.797 -8.794 1.00 23.11 H new ATOM 0 HG3 GLU A 14 -8.785 2.497 -9.197 1.00 23.11 H new ATOM 232 N ALA A 15 -13.426 1.875 -9.710 1.00 3.41 N ATOM 233 CA ALA A 15 -14.852 2.173 -9.747 1.00 33.52 C ATOM 234 C ALA A 15 -15.649 0.976 -10.257 1.00 11.45 C ATOM 235 O ALA A 15 -16.731 0.678 -9.750 1.00 1.13 O ATOM 236 CB ALA A 15 -15.115 3.393 -10.616 1.00 43.23 C ATOM 0 H ALA A 15 -12.852 2.487 -10.291 1.00 3.41 H new ATOM 0 HA ALA A 15 -15.179 2.389 -8.730 1.00 33.52 H new ATOM 0 HB1 ALA A 15 -16.184 3.603 -10.634 1.00 43.23 H new ATOM 0 HB2 ALA A 15 -14.583 4.252 -10.207 1.00 43.23 H new ATOM 0 HB3 ALA A 15 -14.766 3.199 -11.630 1.00 43.23 H new ATOM 242 N ILE A 16 -15.108 0.296 -11.261 1.00 72.04 N ATOM 243 CA ILE A 16 -15.769 -0.868 -11.839 1.00 14.33 C ATOM 244 C ILE A 16 -16.027 -1.935 -10.781 1.00 24.15 C ATOM 245 O ILE A 16 -17.172 -2.203 -10.418 1.00 74.24 O ATOM 246 CB ILE A 16 -14.935 -1.481 -12.979 1.00 31.44 C ATOM 247 CG1 ILE A 16 -14.804 -0.489 -14.135 1.00 43.44 C ATOM 248 CG2 ILE A 16 -15.567 -2.780 -13.457 1.00 63.12 C ATOM 249 CD1 ILE A 16 -13.596 -0.738 -15.011 1.00 42.23 C ATOM 0 H ILE A 16 -14.214 0.530 -11.692 1.00 72.04 H new ATOM 0 HA ILE A 16 -16.721 -0.523 -12.242 1.00 14.33 H new ATOM 0 HB ILE A 16 -13.937 -1.702 -12.601 1.00 31.44 H new ATOM 0 HG12 ILE A 16 -15.704 -0.537 -14.748 1.00 43.44 H new ATOM 0 HG13 ILE A 16 -14.748 0.522 -13.731 1.00 43.44 H new ATOM 0 HG21 ILE A 16 -14.966 -3.202 -14.263 1.00 63.12 H new ATOM 0 HG22 ILE A 16 -15.613 -3.488 -12.630 1.00 63.12 H new ATOM 0 HG23 ILE A 16 -16.575 -2.582 -13.821 1.00 63.12 H new ATOM 0 HD11 ILE A 16 -13.567 0.003 -15.810 1.00 42.23 H new ATOM 0 HD12 ILE A 16 -12.689 -0.661 -14.411 1.00 42.23 H new ATOM 0 HD13 ILE A 16 -13.660 -1.736 -15.444 1.00 42.23 H new ATOM 261 N LYS A 17 -14.952 -2.541 -10.286 1.00 75.10 N ATOM 262 CA LYS A 17 -15.060 -3.578 -9.266 1.00 43.33 C ATOM 263 C LYS A 17 -15.843 -3.074 -8.058 1.00 40.34 C ATOM 264 O LYS A 17 -16.576 -3.831 -7.421 1.00 21.12 O ATOM 265 CB LYS A 17 -13.667 -4.037 -8.829 1.00 31.52 C ATOM 266 CG LYS A 17 -13.684 -4.977 -7.636 1.00 22.33 C ATOM 267 CD LYS A 17 -13.260 -4.268 -6.361 1.00 4.32 C ATOM 268 CE LYS A 17 -11.916 -4.775 -5.861 1.00 65.14 C ATOM 269 NZ LYS A 17 -11.760 -4.580 -4.393 1.00 62.22 N ATOM 0 H LYS A 17 -13.996 -2.332 -10.575 1.00 75.10 H new ATOM 0 HA LYS A 17 -15.597 -4.423 -9.697 1.00 43.33 H new ATOM 0 HB2 LYS A 17 -13.178 -4.535 -9.666 1.00 31.52 H new ATOM 0 HB3 LYS A 17 -13.066 -3.162 -8.583 1.00 31.52 H new ATOM 0 HG2 LYS A 17 -14.686 -5.387 -7.509 1.00 22.33 H new ATOM 0 HG3 LYS A 17 -13.017 -5.818 -7.825 1.00 22.33 H new ATOM 0 HD2 LYS A 17 -13.200 -3.195 -6.543 1.00 4.32 H new ATOM 0 HD3 LYS A 17 -14.016 -4.419 -5.591 1.00 4.32 H new ATOM 0 HE2 LYS A 17 -11.816 -5.834 -6.099 1.00 65.14 H new ATOM 0 HE3 LYS A 17 -11.114 -4.254 -6.384 1.00 65.14 H new ATOM 0 HZ1 LYS A 17 -10.831 -4.938 -4.092 1.00 62.22 H new ATOM 0 HZ2 LYS A 17 -11.830 -3.567 -4.168 1.00 62.22 H new ATOM 0 HZ3 LYS A 17 -12.510 -5.098 -3.892 1.00 62.22 H new ATOM 283 N LEU A 18 -15.685 -1.791 -7.750 1.00 21.43 N ATOM 284 CA LEU A 18 -16.379 -1.185 -6.619 1.00 21.54 C ATOM 285 C LEU A 18 -17.890 -1.337 -6.762 1.00 61.40 C ATOM 286 O LEU A 18 -18.523 -2.077 -6.009 1.00 33.52 O ATOM 287 CB LEU A 18 -16.012 0.295 -6.504 1.00 14.23 C ATOM 288 CG LEU A 18 -14.854 0.629 -5.563 1.00 30.21 C ATOM 289 CD1 LEU A 18 -14.417 2.074 -5.746 1.00 13.14 C ATOM 290 CD2 LEU A 18 -15.249 0.368 -4.117 1.00 34.12 C ATOM 0 H LEU A 18 -15.083 -1.151 -8.267 1.00 21.43 H new ATOM 0 HA LEU A 18 -16.065 -1.702 -5.712 1.00 21.54 H new ATOM 0 HB2 LEU A 18 -15.764 0.665 -7.499 1.00 14.23 H new ATOM 0 HB3 LEU A 18 -16.894 0.842 -6.171 1.00 14.23 H new ATOM 0 HG LEU A 18 -14.012 -0.018 -5.811 1.00 30.21 H new ATOM 0 HD11 LEU A 18 -13.592 2.293 -5.068 1.00 13.14 H new ATOM 0 HD12 LEU A 18 -14.092 2.228 -6.775 1.00 13.14 H new ATOM 0 HD13 LEU A 18 -15.253 2.738 -5.526 1.00 13.14 H new ATOM 0 HD21 LEU A 18 -14.413 0.611 -3.462 1.00 34.12 H new ATOM 0 HD22 LEU A 18 -16.106 0.988 -3.856 1.00 34.12 H new ATOM 0 HD23 LEU A 18 -15.511 -0.683 -3.996 1.00 34.12 H new ATOM 302 N ILE A 19 -18.460 -0.634 -7.734 1.00 53.03 N ATOM 303 CA ILE A 19 -19.896 -0.694 -7.978 1.00 51.53 C ATOM 304 C ILE A 19 -20.344 -2.120 -8.281 1.00 4.44 C ATOM 305 O ILE A 19 -21.483 -2.495 -8.007 1.00 2.51 O ATOM 306 CB ILE A 19 -20.307 0.220 -9.148 1.00 3.30 C ATOM 307 CG1 ILE A 19 -19.878 1.663 -8.872 1.00 32.24 C ATOM 308 CG2 ILE A 19 -21.809 0.143 -9.378 1.00 44.04 C ATOM 309 CD1 ILE A 19 -20.115 2.598 -10.037 1.00 34.50 C ATOM 0 H ILE A 19 -17.950 -0.016 -8.365 1.00 53.03 H new ATOM 0 HA ILE A 19 -20.385 -0.348 -7.067 1.00 51.53 H new ATOM 0 HB ILE A 19 -19.803 -0.122 -10.052 1.00 3.30 H new ATOM 0 HG12 ILE A 19 -20.420 2.035 -8.003 1.00 32.24 H new ATOM 0 HG13 ILE A 19 -18.818 1.676 -8.616 1.00 32.24 H new ATOM 0 HG21 ILE A 19 -22.084 0.794 -10.208 1.00 44.04 H new ATOM 0 HG22 ILE A 19 -22.089 -0.884 -9.614 1.00 44.04 H new ATOM 0 HG23 ILE A 19 -22.332 0.463 -8.477 1.00 44.04 H new ATOM 0 HD11 ILE A 19 -19.788 3.603 -9.770 1.00 34.50 H new ATOM 0 HD12 ILE A 19 -19.551 2.251 -10.903 1.00 34.50 H new ATOM 0 HD13 ILE A 19 -21.178 2.615 -10.279 1.00 34.50 H new ATOM 321 N ASN A 20 -19.438 -2.911 -8.846 1.00 24.14 N ATOM 322 CA ASN A 20 -19.738 -4.297 -9.184 1.00 75.42 C ATOM 323 C ASN A 20 -20.064 -5.105 -7.931 1.00 40.04 C ATOM 324 O ASN A 20 -21.051 -5.839 -7.893 1.00 5.22 O ATOM 325 CB ASN A 20 -18.557 -4.932 -9.921 1.00 74.12 C ATOM 326 CG ASN A 20 -18.581 -4.641 -11.409 1.00 62.44 C ATOM 327 OD1 ASN A 20 -18.971 -3.554 -11.835 1.00 33.03 O ATOM 328 ND2 ASN A 20 -18.162 -5.615 -12.209 1.00 21.31 N ATOM 0 H ASN A 20 -18.490 -2.616 -9.079 1.00 24.14 H new ATOM 0 HA ASN A 20 -20.611 -4.304 -9.837 1.00 75.42 H new ATOM 0 HB2 ASN A 20 -17.625 -4.561 -9.496 1.00 74.12 H new ATOM 0 HB3 ASN A 20 -18.572 -6.011 -9.764 1.00 74.12 H new ATOM 0 HD21 ASN A 20 -18.155 -5.477 -13.220 1.00 21.31 H new ATOM 0 HD22 ASN A 20 -17.847 -6.501 -11.813 1.00 21.31 H new ATOM 335 N ASN A 21 -19.227 -4.963 -6.909 1.00 32.15 N ATOM 336 CA ASN A 21 -19.426 -5.679 -5.654 1.00 23.23 C ATOM 337 C ASN A 21 -20.382 -4.920 -4.739 1.00 52.23 C ATOM 338 O ASN A 21 -20.944 -5.487 -3.802 1.00 22.14 O ATOM 339 CB ASN A 21 -18.086 -5.891 -4.946 1.00 21.12 C ATOM 340 CG ASN A 21 -17.408 -7.181 -5.365 1.00 33.41 C ATOM 341 OD1 ASN A 21 -17.530 -8.206 -4.693 1.00 50.03 O ATOM 342 ND2 ASN A 21 -16.689 -7.137 -6.480 1.00 50.53 N ATOM 0 H ASN A 21 -18.405 -4.359 -6.925 1.00 32.15 H new ATOM 0 HA ASN A 21 -19.866 -6.649 -5.885 1.00 23.23 H new ATOM 0 HB2 ASN A 21 -17.427 -5.050 -5.163 1.00 21.12 H new ATOM 0 HB3 ASN A 21 -18.246 -5.901 -3.868 1.00 21.12 H new ATOM 0 HD21 ASN A 21 -16.210 -7.974 -6.811 1.00 50.53 H new ATOM 0 HD22 ASN A 21 -16.615 -6.266 -7.005 1.00 50.53 H new ATOM 349 N HIS A 22 -20.563 -3.633 -5.019 1.00 54.03 N ATOM 350 CA HIS A 22 -21.453 -2.795 -4.223 1.00 72.30 C ATOM 351 C HIS A 22 -22.914 -3.077 -4.563 1.00 44.25 C ATOM 352 O HIS A 22 -23.777 -3.079 -3.686 1.00 20.21 O ATOM 353 CB HIS A 22 -21.139 -1.317 -4.455 1.00 12.04 C ATOM 354 CG HIS A 22 -21.902 -0.394 -3.554 1.00 61.44 C ATOM 355 ND1 HIS A 22 -21.442 -0.002 -2.315 1.00 52.11 N ATOM 356 CD2 HIS A 22 -23.099 0.215 -3.720 1.00 41.25 C ATOM 357 CE1 HIS A 22 -22.324 0.808 -1.757 1.00 32.10 C ATOM 358 NE2 HIS A 22 -23.339 0.956 -2.590 1.00 2.44 N ATOM 0 H HIS A 22 -20.105 -3.148 -5.791 1.00 54.03 H new ATOM 0 HA HIS A 22 -21.291 -3.032 -3.172 1.00 72.30 H new ATOM 0 HB2 HIS A 22 -20.071 -1.154 -4.309 1.00 12.04 H new ATOM 0 HB3 HIS A 22 -21.361 -1.065 -5.492 1.00 12.04 H new ATOM 0 HD2 HIS A 22 -23.745 0.133 -4.581 1.00 41.25 H new ATOM 0 HE1 HIS A 22 -22.231 1.270 -0.785 1.00 32.10 H new ATOM 0 HE2 HIS A 22 -24.166 1.528 -2.421 1.00 2.44 H new ATOM 366 N VAL A 23 -23.183 -3.313 -5.844 1.00 1.14 N ATOM 367 CA VAL A 23 -24.538 -3.596 -6.300 1.00 54.31 C ATOM 368 C VAL A 23 -25.143 -4.767 -5.534 1.00 11.10 C ATOM 369 O VAL A 23 -26.361 -4.859 -5.383 1.00 60.43 O ATOM 370 CB VAL A 23 -24.569 -3.912 -7.807 1.00 44.12 C ATOM 371 CG1 VAL A 23 -23.876 -5.236 -8.089 1.00 65.31 C ATOM 372 CG2 VAL A 23 -26.001 -3.931 -8.319 1.00 32.15 C ATOM 0 H VAL A 23 -22.480 -3.314 -6.583 1.00 1.14 H new ATOM 0 HA VAL A 23 -25.128 -2.699 -6.112 1.00 54.31 H new ATOM 0 HB VAL A 23 -24.029 -3.126 -8.336 1.00 44.12 H new ATOM 0 HG11 VAL A 23 -23.908 -5.443 -9.159 1.00 65.31 H new ATOM 0 HG12 VAL A 23 -22.838 -5.181 -7.761 1.00 65.31 H new ATOM 0 HG13 VAL A 23 -24.385 -6.035 -7.550 1.00 65.31 H new ATOM 0 HG21 VAL A 23 -26.003 -4.156 -9.386 1.00 32.15 H new ATOM 0 HG22 VAL A 23 -26.568 -4.694 -7.786 1.00 32.15 H new ATOM 0 HG23 VAL A 23 -26.460 -2.956 -8.153 1.00 32.15 H new ATOM 382 N GLN A 24 -24.283 -5.659 -5.052 1.00 15.52 N ATOM 383 CA GLN A 24 -24.734 -6.825 -4.301 1.00 3.50 C ATOM 384 C GLN A 24 -25.581 -6.407 -3.103 1.00 62.04 C ATOM 385 O GLN A 24 -25.811 -7.197 -2.187 1.00 4.44 O ATOM 386 CB GLN A 24 -23.534 -7.648 -3.830 1.00 30.33 C ATOM 387 CG GLN A 24 -23.255 -8.867 -4.695 1.00 35.14 C ATOM 388 CD GLN A 24 -23.235 -8.540 -6.175 1.00 33.03 C ATOM 389 OE1 GLN A 24 -24.234 -8.713 -6.874 1.00 62.42 O ATOM 390 NE2 GLN A 24 -22.095 -8.064 -6.661 1.00 10.45 N ATOM 0 H GLN A 24 -23.272 -5.597 -5.168 1.00 15.52 H new ATOM 0 HA GLN A 24 -25.349 -7.436 -4.961 1.00 3.50 H new ATOM 0 HB2 GLN A 24 -22.649 -7.011 -3.818 1.00 30.33 H new ATOM 0 HB3 GLN A 24 -23.707 -7.973 -2.804 1.00 30.33 H new ATOM 0 HG2 GLN A 24 -22.296 -9.299 -4.409 1.00 35.14 H new ATOM 0 HG3 GLN A 24 -24.015 -9.625 -4.504 1.00 35.14 H new ATOM 0 HE21 GLN A 24 -21.292 -7.937 -6.045 1.00 10.45 H new ATOM 0 HE22 GLN A 24 -22.022 -7.826 -7.650 1.00 10.45 H new TER 399 GLN A 24