USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=0 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 : amide:sc= -0.0432 K(o=0.44,f=-0.61) USER MOD Set 1.2: A 21 ASN : amide:sc= 0.487 K(o=0.44,f=-0.21) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.229 K(o=-0.23,f=-2.2!) USER MOD Single : A 13 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.37) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc=-0.00383 X(o=-0.0038,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.555 K(o=-0.55,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.993 -0.123 0.331 1.00 14.20 N ATOM 2 CA GLY A 1 1.672 -0.003 -0.946 1.00 2.14 C ATOM 3 C GLY A 1 1.408 -1.186 -1.856 1.00 44.42 C ATOM 4 O GLY A 1 2.341 -1.790 -2.388 1.00 0.14 O ATOM 0 H1 GLY A 1 1.205 0.710 0.917 1.00 14.20 H new ATOM 0 H2 GLY A 1 -0.033 -0.184 0.174 1.00 14.20 H new ATOM 0 H3 GLY A 1 1.320 -0.981 0.819 1.00 14.20 H new ATOM 0 HA2 GLY A 1 1.348 0.912 -1.442 1.00 2.14 H new ATOM 0 HA3 GLY A 1 2.745 0.089 -0.776 1.00 2.14 H new ATOM 8 N LEU A 2 0.135 -1.519 -2.036 1.00 42.13 N ATOM 9 CA LEU A 2 -0.249 -2.639 -2.888 1.00 73.11 C ATOM 10 C LEU A 2 -0.158 -2.259 -4.362 1.00 40.44 C ATOM 11 O LEU A 2 -0.903 -1.404 -4.840 1.00 43.11 O ATOM 12 CB LEU A 2 -1.671 -3.095 -2.554 1.00 41.34 C ATOM 13 CG LEU A 2 -2.137 -4.386 -3.228 1.00 14.14 C ATOM 14 CD1 LEU A 2 -1.134 -5.504 -2.991 1.00 43.35 C ATOM 15 CD2 LEU A 2 -3.514 -4.786 -2.717 1.00 71.23 C ATOM 0 H LEU A 2 -0.649 -1.030 -1.604 1.00 42.13 H new ATOM 0 HA LEU A 2 0.443 -3.460 -2.700 1.00 73.11 H new ATOM 0 HB2 LEU A 2 -1.745 -3.225 -1.474 1.00 41.34 H new ATOM 0 HB3 LEU A 2 -2.361 -2.297 -2.827 1.00 41.34 H new ATOM 0 HG LEU A 2 -2.206 -4.209 -4.301 1.00 14.14 H new ATOM 0 HD11 LEU A 2 -1.483 -6.415 -3.478 1.00 43.35 H new ATOM 0 HD12 LEU A 2 -0.167 -5.219 -3.405 1.00 43.35 H new ATOM 0 HD13 LEU A 2 -1.033 -5.681 -1.920 1.00 43.35 H new ATOM 0 HD21 LEU A 2 -3.831 -5.707 -3.207 1.00 71.23 H new ATOM 0 HD22 LEU A 2 -3.470 -4.945 -1.640 1.00 71.23 H new ATOM 0 HD23 LEU A 2 -4.229 -3.993 -2.938 1.00 71.23 H new ATOM 27 N ASN A 3 0.759 -2.901 -5.078 1.00 61.13 N ATOM 28 CA ASN A 3 0.947 -2.631 -6.499 1.00 73.22 C ATOM 29 C ASN A 3 -0.378 -2.724 -7.250 1.00 71.31 C ATOM 30 O ASN A 3 -0.631 -1.960 -8.181 1.00 2.22 O ATOM 31 CB ASN A 3 1.955 -3.614 -7.098 1.00 2.04 C ATOM 32 CG ASN A 3 3.391 -3.205 -6.829 1.00 15.12 C ATOM 33 OD1 ASN A 3 3.802 -3.063 -5.677 1.00 61.43 O ATOM 34 ND2 ASN A 3 4.160 -3.012 -7.894 1.00 30.41 N ATOM 0 H ASN A 3 1.384 -3.612 -4.698 1.00 61.13 H new ATOM 0 HA ASN A 3 1.333 -1.617 -6.602 1.00 73.22 H new ATOM 0 HB2 ASN A 3 1.779 -4.607 -6.685 1.00 2.04 H new ATOM 0 HB3 ASN A 3 1.795 -3.684 -8.174 1.00 2.04 H new ATOM 0 HD21 ASN A 3 5.134 -2.734 -7.776 1.00 30.41 H new ATOM 0 HD22 ASN A 3 3.776 -3.141 -8.830 1.00 30.41 H new ATOM 41 N ALA A 4 -1.220 -3.666 -6.838 1.00 74.13 N ATOM 42 CA ALA A 4 -2.520 -3.858 -7.470 1.00 11.22 C ATOM 43 C ALA A 4 -3.421 -2.647 -7.250 1.00 61.03 C ATOM 44 O ALA A 4 -4.089 -2.182 -8.175 1.00 0.33 O ATOM 45 CB ALA A 4 -3.186 -5.117 -6.935 1.00 60.24 C ATOM 0 H ALA A 4 -1.025 -4.308 -6.070 1.00 74.13 H new ATOM 0 HA ALA A 4 -2.362 -3.971 -8.543 1.00 11.22 H new ATOM 0 HB1 ALA A 4 -4.156 -5.248 -7.415 1.00 60.24 H new ATOM 0 HB2 ALA A 4 -2.556 -5.981 -7.148 1.00 60.24 H new ATOM 0 HB3 ALA A 4 -3.324 -5.026 -5.858 1.00 60.24 H new ATOM 51 N LEU A 5 -3.435 -2.141 -6.022 1.00 75.31 N ATOM 52 CA LEU A 5 -4.255 -0.984 -5.681 1.00 35.02 C ATOM 53 C LEU A 5 -3.793 0.255 -6.441 1.00 62.54 C ATOM 54 O LEU A 5 -4.608 1.044 -6.918 1.00 40.42 O ATOM 55 CB LEU A 5 -4.201 -0.722 -4.175 1.00 3.32 C ATOM 56 CG LEU A 5 -5.019 -1.670 -3.298 1.00 61.40 C ATOM 57 CD1 LEU A 5 -4.655 -1.490 -1.832 1.00 61.35 C ATOM 58 CD2 LEU A 5 -6.508 -1.443 -3.511 1.00 53.34 C ATOM 0 H LEU A 5 -2.888 -2.514 -5.246 1.00 75.31 H new ATOM 0 HA LEU A 5 -5.283 -1.201 -5.969 1.00 35.02 H new ATOM 0 HB2 LEU A 5 -3.160 -0.771 -3.855 1.00 3.32 H new ATOM 0 HB3 LEU A 5 -4.543 0.296 -3.991 1.00 3.32 H new ATOM 0 HG LEU A 5 -4.783 -2.694 -3.586 1.00 61.40 H new ATOM 0 HD11 LEU A 5 -5.248 -2.173 -1.223 1.00 61.35 H new ATOM 0 HD12 LEU A 5 -3.596 -1.704 -1.691 1.00 61.35 H new ATOM 0 HD13 LEU A 5 -4.861 -0.463 -1.529 1.00 61.35 H new ATOM 0 HD21 LEU A 5 -7.074 -2.127 -2.879 1.00 53.34 H new ATOM 0 HD22 LEU A 5 -6.760 -0.415 -3.251 1.00 53.34 H new ATOM 0 HD23 LEU A 5 -6.758 -1.625 -4.556 1.00 53.34 H new ATOM 70 N LYS A 6 -2.479 0.417 -6.553 1.00 42.22 N ATOM 71 CA LYS A 6 -1.906 1.557 -7.259 1.00 1.31 C ATOM 72 C LYS A 6 -2.029 1.381 -8.769 1.00 34.51 C ATOM 73 O LYS A 6 -2.068 2.357 -9.518 1.00 15.03 O ATOM 74 CB LYS A 6 -0.435 1.735 -6.874 1.00 73.11 C ATOM 75 CG LYS A 6 -0.203 1.800 -5.375 1.00 4.14 C ATOM 76 CD LYS A 6 -1.023 2.905 -4.730 1.00 74.24 C ATOM 77 CE LYS A 6 -0.444 3.318 -3.386 1.00 43.55 C ATOM 78 NZ LYS A 6 -1.347 4.250 -2.656 1.00 1.20 N ATOM 0 H LYS A 6 -1.791 -0.227 -6.164 1.00 42.22 H new ATOM 0 HA LYS A 6 -2.462 2.448 -6.969 1.00 1.31 H new ATOM 0 HB2 LYS A 6 0.143 0.908 -7.287 1.00 73.11 H new ATOM 0 HB3 LYS A 6 -0.056 2.649 -7.332 1.00 73.11 H new ATOM 0 HG2 LYS A 6 -0.463 0.842 -4.924 1.00 4.14 H new ATOM 0 HG3 LYS A 6 0.856 1.969 -5.177 1.00 4.14 H new ATOM 0 HD2 LYS A 6 -1.057 3.769 -5.394 1.00 74.24 H new ATOM 0 HD3 LYS A 6 -2.050 2.566 -4.596 1.00 74.24 H new ATOM 0 HE2 LYS A 6 -0.269 2.431 -2.778 1.00 43.55 H new ATOM 0 HE3 LYS A 6 0.524 3.795 -3.539 1.00 43.55 H new ATOM 0 HZ1 LYS A 6 -0.917 4.508 -1.745 1.00 1.20 H new ATOM 0 HZ2 LYS A 6 -1.494 5.108 -3.225 1.00 1.20 H new ATOM 0 HZ3 LYS A 6 -2.262 3.786 -2.487 1.00 1.20 H new ATOM 92 N LYS A 7 -2.092 0.129 -9.210 1.00 70.13 N ATOM 93 CA LYS A 7 -2.214 -0.177 -10.631 1.00 12.23 C ATOM 94 C LYS A 7 -3.666 -0.070 -11.087 1.00 63.53 C ATOM 95 O LYS A 7 -3.941 0.205 -12.255 1.00 11.50 O ATOM 96 CB LYS A 7 -1.679 -1.581 -10.919 1.00 74.40 C ATOM 97 CG LYS A 7 -0.180 -1.624 -11.161 1.00 55.31 C ATOM 98 CD LYS A 7 0.247 -2.944 -11.779 1.00 65.14 C ATOM 99 CE LYS A 7 1.754 -3.137 -11.695 1.00 12.12 C ATOM 100 NZ LYS A 7 2.198 -4.358 -12.422 1.00 45.11 N ATOM 0 H LYS A 7 -2.061 -0.691 -8.604 1.00 70.13 H new ATOM 0 HA LYS A 7 -1.623 0.551 -11.187 1.00 12.23 H new ATOM 0 HB2 LYS A 7 -1.922 -2.232 -10.079 1.00 74.40 H new ATOM 0 HB3 LYS A 7 -2.191 -1.983 -11.793 1.00 74.40 H new ATOM 0 HG2 LYS A 7 0.107 -0.804 -11.819 1.00 55.31 H new ATOM 0 HG3 LYS A 7 0.346 -1.476 -10.218 1.00 55.31 H new ATOM 0 HD2 LYS A 7 -0.255 -3.766 -11.268 1.00 65.14 H new ATOM 0 HD3 LYS A 7 -0.068 -2.977 -12.822 1.00 65.14 H new ATOM 0 HE2 LYS A 7 2.256 -2.264 -12.112 1.00 12.12 H new ATOM 0 HE3 LYS A 7 2.053 -3.208 -10.649 1.00 12.12 H new ATOM 0 HZ1 LYS A 7 3.230 -4.454 -12.341 1.00 45.11 H new ATOM 0 HZ2 LYS A 7 1.739 -5.195 -12.008 1.00 45.11 H new ATOM 0 HZ3 LYS A 7 1.935 -4.280 -13.425 1.00 45.11 H new ATOM 114 N VAL A 8 -4.591 -0.290 -10.159 1.00 11.15 N ATOM 115 CA VAL A 8 -6.015 -0.216 -10.465 1.00 64.02 C ATOM 116 C VAL A 8 -6.580 1.158 -10.125 1.00 5.42 C ATOM 117 O VAL A 8 -7.586 1.586 -10.691 1.00 64.24 O ATOM 118 CB VAL A 8 -6.810 -1.290 -9.700 1.00 11.14 C ATOM 119 CG1 VAL A 8 -6.274 -2.678 -10.015 1.00 73.03 C ATOM 120 CG2 VAL A 8 -6.765 -1.020 -8.203 1.00 54.32 C ATOM 0 H VAL A 8 -4.380 -0.521 -9.188 1.00 11.15 H new ATOM 0 HA VAL A 8 -6.118 -0.393 -11.536 1.00 64.02 H new ATOM 0 HB VAL A 8 -7.850 -1.246 -10.024 1.00 11.14 H new ATOM 0 HG11 VAL A 8 -6.849 -3.423 -9.465 1.00 73.03 H new ATOM 0 HG12 VAL A 8 -6.363 -2.868 -11.085 1.00 73.03 H new ATOM 0 HG13 VAL A 8 -5.226 -2.739 -9.721 1.00 73.03 H new ATOM 0 HG21 VAL A 8 -7.332 -1.788 -7.677 1.00 54.32 H new ATOM 0 HG22 VAL A 8 -5.730 -1.035 -7.861 1.00 54.32 H new ATOM 0 HG23 VAL A 8 -7.201 -0.043 -7.996 1.00 54.32 H new ATOM 130 N PHE A 9 -5.925 1.847 -9.196 1.00 12.43 N ATOM 131 CA PHE A 9 -6.362 3.175 -8.779 1.00 33.33 C ATOM 132 C PHE A 9 -6.378 4.139 -9.961 1.00 71.34 C ATOM 133 O PHE A 9 -7.381 4.805 -10.218 1.00 64.33 O ATOM 134 CB PHE A 9 -5.446 3.714 -7.679 1.00 0.34 C ATOM 135 CG PHE A 9 -5.711 5.151 -7.329 1.00 64.11 C ATOM 136 CD1 PHE A 9 -5.077 6.173 -8.018 1.00 15.13 C ATOM 137 CD2 PHE A 9 -6.593 5.479 -6.312 1.00 42.25 C ATOM 138 CE1 PHE A 9 -5.319 7.496 -7.698 1.00 23.35 C ATOM 139 CE2 PHE A 9 -6.838 6.800 -5.988 1.00 54.21 C ATOM 140 CZ PHE A 9 -6.201 7.810 -6.682 1.00 71.24 C ATOM 0 H PHE A 9 -5.090 1.508 -8.718 1.00 12.43 H new ATOM 0 HA PHE A 9 -7.376 3.090 -8.389 1.00 33.33 H new ATOM 0 HB2 PHE A 9 -5.566 3.102 -6.785 1.00 0.34 H new ATOM 0 HB3 PHE A 9 -4.409 3.611 -7.998 1.00 0.34 H new ATOM 0 HD1 PHE A 9 -4.387 5.933 -8.813 1.00 15.13 H new ATOM 0 HD2 PHE A 9 -7.095 4.694 -5.766 1.00 42.25 H new ATOM 0 HE1 PHE A 9 -4.819 8.284 -8.242 1.00 23.35 H new ATOM 0 HE2 PHE A 9 -7.527 7.042 -5.193 1.00 54.21 H new ATOM 0 HZ PHE A 9 -6.392 8.843 -6.431 1.00 71.24 H new ATOM 150 N GLN A 10 -5.260 4.207 -10.676 1.00 61.15 N ATOM 151 CA GLN A 10 -5.145 5.090 -11.831 1.00 4.11 C ATOM 152 C GLN A 10 -6.302 4.873 -12.800 1.00 13.42 C ATOM 153 O GLN A 10 -7.085 5.781 -13.084 1.00 25.24 O ATOM 154 CB GLN A 10 -3.814 4.856 -12.548 1.00 4.44 C ATOM 155 CG GLN A 10 -2.761 5.908 -12.234 1.00 72.43 C ATOM 156 CD GLN A 10 -1.782 6.110 -13.373 1.00 43.35 C ATOM 157 OE1 GLN A 10 -2.077 5.790 -14.525 1.00 45.44 O ATOM 158 NE2 GLN A 10 -0.608 6.645 -13.057 1.00 61.33 N ATOM 0 H GLN A 10 -4.421 3.662 -10.476 1.00 61.15 H new ATOM 0 HA GLN A 10 -5.182 6.119 -11.474 1.00 4.11 H new ATOM 0 HB2 GLN A 10 -3.429 3.875 -12.271 1.00 4.44 H new ATOM 0 HB3 GLN A 10 -3.988 4.838 -13.624 1.00 4.44 H new ATOM 0 HG2 GLN A 10 -3.253 6.854 -12.011 1.00 72.43 H new ATOM 0 HG3 GLN A 10 -2.215 5.614 -11.338 1.00 72.43 H new ATOM 0 HE21 GLN A 10 -0.406 6.895 -12.089 1.00 61.33 H new ATOM 0 HE22 GLN A 10 0.091 6.806 -13.782 1.00 61.33 H new ATOM 167 N PRO A 11 -6.416 3.643 -13.321 1.00 62.31 N ATOM 168 CA PRO A 11 -7.475 3.278 -14.266 1.00 53.03 C ATOM 169 C PRO A 11 -8.850 3.232 -13.607 1.00 64.01 C ATOM 170 O PRO A 11 -8.977 3.447 -12.401 1.00 73.24 O ATOM 171 CB PRO A 11 -7.063 1.882 -14.740 1.00 44.34 C ATOM 172 CG PRO A 11 -6.234 1.335 -13.630 1.00 62.32 C ATOM 173 CD PRO A 11 -5.519 2.512 -13.027 1.00 41.35 C ATOM 0 HA PRO A 11 -7.570 4.006 -15.072 1.00 53.03 H new ATOM 0 HB2 PRO A 11 -7.934 1.255 -14.930 1.00 44.34 H new ATOM 0 HB3 PRO A 11 -6.497 1.931 -15.670 1.00 44.34 H new ATOM 0 HG2 PRO A 11 -6.857 0.835 -12.888 1.00 62.32 H new ATOM 0 HG3 PRO A 11 -5.524 0.596 -14.001 1.00 62.32 H new ATOM 0 HD2 PRO A 11 -5.370 2.385 -11.955 1.00 41.35 H new ATOM 0 HD3 PRO A 11 -4.534 2.654 -13.471 1.00 41.35 H new ATOM 181 N ILE A 12 -9.874 2.950 -14.405 1.00 11.41 N ATOM 182 CA ILE A 12 -11.238 2.875 -13.897 1.00 75.25 C ATOM 183 C ILE A 12 -11.538 1.491 -13.330 1.00 52.34 C ATOM 184 O ILE A 12 -12.664 1.207 -12.921 1.00 73.33 O ATOM 185 CB ILE A 12 -12.267 3.200 -14.997 1.00 2.43 C ATOM 186 CG1 ILE A 12 -12.061 2.285 -16.206 1.00 2.35 C ATOM 187 CG2 ILE A 12 -12.159 4.661 -15.407 1.00 43.41 C ATOM 188 CD1 ILE A 12 -13.345 1.937 -16.926 1.00 3.23 C ATOM 0 H ILE A 12 -9.785 2.770 -15.405 1.00 11.41 H new ATOM 0 HA ILE A 12 -11.320 3.617 -13.103 1.00 75.25 H new ATOM 0 HB ILE A 12 -13.268 3.026 -14.601 1.00 2.43 H new ATOM 0 HG12 ILE A 12 -11.381 2.770 -16.907 1.00 2.35 H new ATOM 0 HG13 ILE A 12 -11.578 1.365 -15.877 1.00 2.35 H new ATOM 0 HG21 ILE A 12 -12.892 4.876 -16.185 1.00 43.41 H new ATOM 0 HG22 ILE A 12 -12.350 5.297 -14.542 1.00 43.41 H new ATOM 0 HG23 ILE A 12 -11.157 4.859 -15.788 1.00 43.41 H new ATOM 0 HD11 ILE A 12 -13.123 1.286 -17.772 1.00 3.23 H new ATOM 0 HD12 ILE A 12 -14.019 1.424 -16.240 1.00 3.23 H new ATOM 0 HD13 ILE A 12 -13.819 2.850 -17.286 1.00 3.23 H new ATOM 200 N HIS A 13 -10.522 0.634 -13.307 1.00 53.42 N ATOM 201 CA HIS A 13 -10.676 -0.720 -12.787 1.00 50.25 C ATOM 202 C HIS A 13 -11.222 -0.696 -11.363 1.00 71.20 C ATOM 203 O HIS A 13 -12.165 -1.418 -11.038 1.00 45.43 O ATOM 204 CB HIS A 13 -9.337 -1.457 -12.821 1.00 3.44 C ATOM 205 CG HIS A 13 -9.063 -2.144 -14.123 1.00 12.30 C ATOM 206 ND1 HIS A 13 -10.031 -2.821 -14.835 1.00 10.44 N ATOM 207 CD2 HIS A 13 -7.922 -2.255 -14.843 1.00 14.40 C ATOM 208 CE1 HIS A 13 -9.497 -3.320 -15.935 1.00 50.41 C ATOM 209 NE2 HIS A 13 -8.218 -2.990 -15.964 1.00 54.13 N ATOM 0 H HIS A 13 -9.584 0.853 -13.642 1.00 53.42 H new ATOM 0 HA HIS A 13 -11.388 -1.248 -13.421 1.00 50.25 H new ATOM 0 HB2 HIS A 13 -8.536 -0.746 -12.619 1.00 3.44 H new ATOM 0 HB3 HIS A 13 -9.318 -2.195 -12.019 1.00 3.44 H new ATOM 0 HD2 HIS A 13 -6.958 -1.842 -14.584 1.00 14.40 H new ATOM 0 HE1 HIS A 13 -10.017 -3.899 -16.683 1.00 50.41 H new ATOM 0 HE2 HIS A 13 -7.558 -3.241 -16.700 1.00 54.13 H new ATOM 217 N GLU A 14 -10.623 0.137 -10.518 1.00 65.12 N ATOM 218 CA GLU A 14 -11.049 0.252 -9.128 1.00 43.14 C ATOM 219 C GLU A 14 -12.538 0.575 -9.041 1.00 5.21 C ATOM 220 O GLU A 14 -13.272 -0.039 -8.268 1.00 74.34 O ATOM 221 CB GLU A 14 -10.238 1.333 -8.411 1.00 41.41 C ATOM 222 CG GLU A 14 -10.273 2.683 -9.108 1.00 43.11 C ATOM 223 CD GLU A 14 -11.324 3.611 -8.531 1.00 74.31 C ATOM 224 OE1 GLU A 14 -11.548 3.565 -7.304 1.00 21.45 O ATOM 225 OE2 GLU A 14 -11.924 4.383 -9.308 1.00 42.13 O ATOM 0 H GLU A 14 -9.842 0.742 -10.771 1.00 65.12 H new ATOM 0 HA GLU A 14 -10.874 -0.707 -8.640 1.00 43.14 H new ATOM 0 HB2 GLU A 14 -10.619 1.448 -7.396 1.00 41.41 H new ATOM 0 HB3 GLU A 14 -9.202 1.003 -8.328 1.00 41.41 H new ATOM 0 HG2 GLU A 14 -9.294 3.155 -9.027 1.00 43.11 H new ATOM 0 HG3 GLU A 14 -10.469 2.534 -10.170 1.00 43.11 H new ATOM 232 N ALA A 15 -12.974 1.544 -9.838 1.00 55.53 N ATOM 233 CA ALA A 15 -14.375 1.949 -9.853 1.00 22.14 C ATOM 234 C ALA A 15 -15.270 0.810 -10.330 1.00 11.51 C ATOM 235 O ALA A 15 -16.374 0.621 -9.819 1.00 54.11 O ATOM 236 CB ALA A 15 -14.561 3.175 -10.734 1.00 71.23 C ATOM 0 H ALA A 15 -12.378 2.064 -10.482 1.00 55.53 H new ATOM 0 HA ALA A 15 -14.666 2.202 -8.833 1.00 22.14 H new ATOM 0 HB1 ALA A 15 -15.611 3.466 -10.736 1.00 71.23 H new ATOM 0 HB2 ALA A 15 -13.958 3.996 -10.347 1.00 71.23 H new ATOM 0 HB3 ALA A 15 -14.247 2.943 -11.752 1.00 71.23 H new ATOM 242 N ILE A 16 -14.788 0.056 -11.312 1.00 4.43 N ATOM 243 CA ILE A 16 -15.545 -1.063 -11.857 1.00 21.30 C ATOM 244 C ILE A 16 -15.798 -2.126 -10.793 1.00 12.21 C ATOM 245 O ILE A 16 -16.941 -2.379 -10.412 1.00 12.35 O ATOM 246 CB ILE A 16 -14.814 -1.710 -13.048 1.00 72.15 C ATOM 247 CG1 ILE A 16 -14.741 -0.731 -14.222 1.00 61.32 C ATOM 248 CG2 ILE A 16 -15.515 -2.994 -13.466 1.00 30.43 C ATOM 249 CD1 ILE A 16 -13.537 -0.944 -15.112 1.00 65.23 C ATOM 0 H ILE A 16 -13.876 0.200 -11.746 1.00 4.43 H new ATOM 0 HA ILE A 16 -16.498 -0.661 -12.200 1.00 21.30 H new ATOM 0 HB ILE A 16 -13.798 -1.957 -12.741 1.00 72.15 H new ATOM 0 HG12 ILE A 16 -15.647 -0.826 -14.821 1.00 61.32 H new ATOM 0 HG13 ILE A 16 -14.721 0.288 -13.834 1.00 61.32 H new ATOM 0 HG21 ILE A 16 -14.986 -3.439 -14.309 1.00 30.43 H new ATOM 0 HG22 ILE A 16 -15.521 -3.694 -12.630 1.00 30.43 H new ATOM 0 HG23 ILE A 16 -16.541 -2.770 -13.759 1.00 30.43 H new ATOM 0 HD11 ILE A 16 -13.550 -0.215 -15.922 1.00 65.23 H new ATOM 0 HD12 ILE A 16 -12.626 -0.820 -14.527 1.00 65.23 H new ATOM 0 HD13 ILE A 16 -13.566 -1.951 -15.529 1.00 65.23 H new ATOM 261 N LYS A 17 -14.724 -2.745 -10.315 1.00 42.32 N ATOM 262 CA LYS A 17 -14.827 -3.778 -9.292 1.00 74.30 C ATOM 263 C LYS A 17 -15.581 -3.261 -8.071 1.00 21.53 C ATOM 264 O LYS A 17 -16.386 -3.979 -7.475 1.00 63.24 O ATOM 265 CB LYS A 17 -13.434 -4.258 -8.879 1.00 41.24 C ATOM 266 CG LYS A 17 -13.445 -5.216 -7.701 1.00 65.21 C ATOM 267 CD LYS A 17 -13.052 -4.517 -6.410 1.00 61.33 C ATOM 268 CE LYS A 17 -11.548 -4.563 -6.187 1.00 50.31 C ATOM 269 NZ LYS A 17 -11.136 -5.778 -5.432 1.00 1.04 N ATOM 0 H LYS A 17 -13.771 -2.549 -10.620 1.00 42.32 H new ATOM 0 HA LYS A 17 -15.383 -4.616 -9.713 1.00 74.30 H new ATOM 0 HB2 LYS A 17 -12.961 -4.747 -9.730 1.00 41.24 H new ATOM 0 HB3 LYS A 17 -12.821 -3.393 -8.627 1.00 41.24 H new ATOM 0 HG2 LYS A 17 -14.439 -5.650 -7.593 1.00 65.21 H new ATOM 0 HG3 LYS A 17 -12.757 -6.039 -7.894 1.00 65.21 H new ATOM 0 HD2 LYS A 17 -13.385 -3.479 -6.441 1.00 61.33 H new ATOM 0 HD3 LYS A 17 -13.560 -4.990 -5.570 1.00 61.33 H new ATOM 0 HE2 LYS A 17 -11.037 -4.543 -7.150 1.00 50.31 H new ATOM 0 HE3 LYS A 17 -11.234 -3.673 -5.642 1.00 50.31 H new ATOM 0 HZ1 LYS A 17 -10.104 -5.772 -5.301 1.00 1.04 H new ATOM 0 HZ2 LYS A 17 -11.603 -5.784 -4.503 1.00 1.04 H new ATOM 0 HZ3 LYS A 17 -11.412 -6.628 -5.964 1.00 1.04 H new ATOM 283 N LEU A 18 -15.317 -2.013 -7.703 1.00 45.40 N ATOM 284 CA LEU A 18 -15.971 -1.399 -6.553 1.00 13.21 C ATOM 285 C LEU A 18 -17.487 -1.406 -6.721 1.00 73.23 C ATOM 286 O LEU A 18 -18.199 -2.099 -5.994 1.00 21.42 O ATOM 287 CB LEU A 18 -15.475 0.036 -6.364 1.00 63.31 C ATOM 288 CG LEU A 18 -16.023 0.781 -5.147 1.00 12.02 C ATOM 289 CD1 LEU A 18 -17.402 1.349 -5.445 1.00 41.14 C ATOM 290 CD2 LEU A 18 -16.074 -0.140 -3.936 1.00 53.42 C ATOM 0 H LEU A 18 -14.654 -1.406 -8.185 1.00 45.40 H new ATOM 0 HA LEU A 18 -15.718 -1.984 -5.668 1.00 13.21 H new ATOM 0 HB2 LEU A 18 -14.387 0.017 -6.294 1.00 63.31 H new ATOM 0 HB3 LEU A 18 -15.727 0.607 -7.258 1.00 63.31 H new ATOM 0 HG LEU A 18 -15.352 1.610 -4.920 1.00 12.02 H new ATOM 0 HD11 LEU A 18 -17.776 1.876 -4.567 1.00 41.14 H new ATOM 0 HD12 LEU A 18 -17.337 2.042 -6.284 1.00 41.14 H new ATOM 0 HD13 LEU A 18 -18.083 0.537 -5.698 1.00 41.14 H new ATOM 0 HD21 LEU A 18 -16.467 0.407 -3.079 1.00 53.42 H new ATOM 0 HD22 LEU A 18 -16.722 -0.989 -4.152 1.00 53.42 H new ATOM 0 HD23 LEU A 18 -15.070 -0.498 -3.709 1.00 53.42 H new ATOM 302 N ILE A 19 -17.974 -0.633 -7.686 1.00 0.32 N ATOM 303 CA ILE A 19 -19.405 -0.553 -7.952 1.00 21.14 C ATOM 304 C ILE A 19 -19.996 -1.937 -8.200 1.00 3.13 C ATOM 305 O ILE A 19 -21.159 -2.190 -7.891 1.00 72.50 O ATOM 306 CB ILE A 19 -19.703 0.345 -9.167 1.00 2.34 C ATOM 307 CG1 ILE A 19 -19.136 1.749 -8.942 1.00 30.42 C ATOM 308 CG2 ILE A 19 -21.201 0.408 -9.424 1.00 42.12 C ATOM 309 CD1 ILE A 19 -19.133 2.606 -10.188 1.00 70.21 C ATOM 0 H ILE A 19 -17.398 -0.053 -8.297 1.00 0.32 H new ATOM 0 HA ILE A 19 -19.866 -0.116 -7.066 1.00 21.14 H new ATOM 0 HB ILE A 19 -19.221 -0.085 -10.045 1.00 2.34 H new ATOM 0 HG12 ILE A 19 -19.720 2.248 -8.169 1.00 30.42 H new ATOM 0 HG13 ILE A 19 -18.116 1.664 -8.567 1.00 30.42 H new ATOM 0 HG21 ILE A 19 -21.396 1.046 -10.286 1.00 42.12 H new ATOM 0 HG22 ILE A 19 -21.579 -0.595 -9.623 1.00 42.12 H new ATOM 0 HG23 ILE A 19 -21.704 0.818 -8.548 1.00 42.12 H new ATOM 0 HD11 ILE A 19 -18.718 3.586 -9.954 1.00 70.21 H new ATOM 0 HD12 ILE A 19 -18.525 2.129 -10.957 1.00 70.21 H new ATOM 0 HD13 ILE A 19 -20.154 2.722 -10.553 1.00 70.21 H new ATOM 321 N ASN A 20 -19.184 -2.829 -8.758 1.00 73.31 N ATOM 322 CA ASN A 20 -19.626 -4.189 -9.047 1.00 13.14 C ATOM 323 C ASN A 20 -20.031 -4.913 -7.766 1.00 51.41 C ATOM 324 O ASN A 20 -21.149 -5.412 -7.651 1.00 34.15 O ATOM 325 CB ASN A 20 -18.518 -4.968 -9.757 1.00 45.22 C ATOM 326 CG ASN A 20 -18.736 -6.467 -9.700 1.00 34.31 C ATOM 327 OD1 ASN A 20 -18.331 -7.129 -8.744 1.00 13.22 O ATOM 328 ND2 ASN A 20 -19.380 -7.011 -10.726 1.00 41.25 N ATOM 0 H ASN A 20 -18.217 -2.635 -9.019 1.00 73.31 H new ATOM 0 HA ASN A 20 -20.496 -4.130 -9.701 1.00 13.14 H new ATOM 0 HB2 ASN A 20 -18.465 -4.651 -10.799 1.00 45.22 H new ATOM 0 HB3 ASN A 20 -17.558 -4.726 -9.301 1.00 45.22 H new ATOM 0 HD21 ASN A 20 -19.557 -8.015 -10.743 1.00 41.25 H new ATOM 0 HD22 ASN A 20 -19.698 -6.424 -11.497 1.00 41.25 H new ATOM 335 N ASN A 21 -19.113 -4.964 -6.806 1.00 71.14 N ATOM 336 CA ASN A 21 -19.374 -5.627 -5.534 1.00 11.54 C ATOM 337 C ASN A 21 -20.173 -4.720 -4.602 1.00 74.04 C ATOM 338 O ASN A 21 -20.635 -5.150 -3.545 1.00 24.13 O ATOM 339 CB ASN A 21 -18.058 -6.030 -4.865 1.00 51.24 C ATOM 340 CG ASN A 21 -17.290 -7.057 -5.674 1.00 71.31 C ATOM 341 OD1 ASN A 21 -17.439 -8.262 -5.470 1.00 31.14 O ATOM 342 ND2 ASN A 21 -16.463 -6.584 -6.599 1.00 23.03 N ATOM 0 H ASN A 21 -18.182 -4.554 -6.885 1.00 71.14 H new ATOM 0 HA ASN A 21 -19.962 -6.523 -5.734 1.00 11.54 H new ATOM 0 HB2 ASN A 21 -17.438 -5.144 -4.725 1.00 51.24 H new ATOM 0 HB3 ASN A 21 -18.266 -6.433 -3.874 1.00 51.24 H new ATOM 0 HD21 ASN A 21 -15.920 -7.228 -7.175 1.00 23.03 H new ATOM 0 HD22 ASN A 21 -16.371 -5.577 -6.734 1.00 23.03 H new ATOM 349 N HIS A 22 -20.334 -3.463 -5.003 1.00 51.14 N ATOM 350 CA HIS A 22 -21.079 -2.495 -4.206 1.00 21.23 C ATOM 351 C HIS A 22 -22.573 -2.583 -4.501 1.00 33.55 C ATOM 352 O HIS A 22 -23.404 -2.360 -3.620 1.00 74.52 O ATOM 353 CB HIS A 22 -20.575 -1.078 -4.483 1.00 73.51 C ATOM 354 CG HIS A 22 -21.127 -0.052 -3.543 1.00 13.23 C ATOM 355 ND1 HIS A 22 -20.472 0.350 -2.398 1.00 1.00 N ATOM 356 CD2 HIS A 22 -22.279 0.658 -3.583 1.00 74.54 C ATOM 357 CE1 HIS A 22 -21.198 1.261 -1.774 1.00 63.33 C ATOM 358 NE2 HIS A 22 -22.300 1.466 -2.473 1.00 65.33 N ATOM 0 H HIS A 22 -19.958 -3.091 -5.875 1.00 51.14 H new ATOM 0 HA HIS A 22 -20.920 -2.730 -3.153 1.00 21.23 H new ATOM 0 HB2 HIS A 22 -19.487 -1.069 -4.419 1.00 73.51 H new ATOM 0 HB3 HIS A 22 -20.837 -0.801 -5.504 1.00 73.51 H new ATOM 0 HD2 HIS A 22 -23.041 0.600 -4.347 1.00 74.54 H new ATOM 0 HE1 HIS A 22 -20.935 1.754 -0.850 1.00 63.33 H new ATOM 0 HE2 HIS A 22 -23.045 2.118 -2.228 1.00 65.33 H new ATOM 366 N VAL A 23 -22.908 -2.909 -5.745 1.00 61.50 N ATOM 367 CA VAL A 23 -24.302 -3.027 -6.156 1.00 22.40 C ATOM 368 C VAL A 23 -25.004 -4.150 -5.400 1.00 54.42 C ATOM 369 O VAL A 23 -26.230 -4.162 -5.287 1.00 2.43 O ATOM 370 CB VAL A 23 -24.421 -3.290 -7.669 1.00 44.41 C ATOM 371 CG1 VAL A 23 -23.930 -4.689 -8.009 1.00 4.50 C ATOM 372 CG2 VAL A 23 -25.856 -3.092 -8.132 1.00 70.24 C ATOM 0 H VAL A 23 -22.233 -3.096 -6.486 1.00 61.50 H new ATOM 0 HA VAL A 23 -24.783 -2.077 -5.921 1.00 22.40 H new ATOM 0 HB VAL A 23 -23.791 -2.573 -8.195 1.00 44.41 H new ATOM 0 HG11 VAL A 23 -24.022 -4.856 -9.082 1.00 4.50 H new ATOM 0 HG12 VAL A 23 -22.885 -4.790 -7.714 1.00 4.50 H new ATOM 0 HG13 VAL A 23 -24.530 -5.425 -7.474 1.00 4.50 H new ATOM 0 HG21 VAL A 23 -25.922 -3.282 -9.203 1.00 70.24 H new ATOM 0 HG22 VAL A 23 -26.509 -3.784 -7.600 1.00 70.24 H new ATOM 0 HG23 VAL A 23 -26.167 -2.068 -7.925 1.00 70.24 H new ATOM 382 N GLN A 24 -24.220 -5.090 -4.885 1.00 23.42 N ATOM 383 CA GLN A 24 -24.767 -6.218 -4.139 1.00 55.54 C ATOM 384 C GLN A 24 -25.707 -5.737 -3.038 1.00 41.03 C ATOM 385 O GLN A 24 -25.272 -5.138 -2.054 1.00 41.11 O ATOM 386 CB GLN A 24 -23.638 -7.053 -3.534 1.00 71.01 C ATOM 387 CG GLN A 24 -22.555 -7.427 -4.533 1.00 72.02 C ATOM 388 CD GLN A 24 -23.121 -7.956 -5.837 1.00 10.35 C ATOM 389 OE1 GLN A 24 -24.200 -8.548 -5.863 1.00 60.42 O ATOM 390 NE2 GLN A 24 -22.394 -7.743 -6.927 1.00 60.32 N ATOM 0 H GLN A 24 -23.204 -5.094 -4.970 1.00 23.42 H new ATOM 0 HA GLN A 24 -25.335 -6.838 -4.832 1.00 55.54 H new ATOM 0 HB2 GLN A 24 -23.186 -6.497 -2.712 1.00 71.01 H new ATOM 0 HB3 GLN A 24 -24.059 -7.964 -3.109 1.00 71.01 H new ATOM 0 HG2 GLN A 24 -21.937 -6.553 -4.738 1.00 72.02 H new ATOM 0 HG3 GLN A 24 -21.904 -8.181 -4.092 1.00 72.02 H new ATOM 0 HE21 GLN A 24 -21.505 -7.247 -6.858 1.00 60.32 H new ATOM 0 HE22 GLN A 24 -22.724 -8.075 -7.833 1.00 60.32 H new TER 399 GLN A 24